Gaussian 09 GINC-KIMIK2068 CBGUSER 000102900 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:12,18,16,17,23,22,13,14,21,20,9,11,19,15,8,10,24,7,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s7;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s2s3s19;s8;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6170.inp" -scrdir="/scratch/" chk=000102900.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000102900 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 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 2 2 3 4 4 4 5 6 6 7 8 8 8 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 24 38 24 5 10 11 9 7 8 15 9 10 25 12 13 14 26 27 28 16 29 17 30 19 20 18 31 18 32 33 21 24 22 34 23 35 23 36 37 1.2196 1.3618 0.9811 1.2269 1.3783 1.4051 1.3856 1.2954 1.2531 1.4521 1.4049 1.4909 1.501 1.0947 1.4897 1.3998 1.3998 1.0929 1.0931 1.0929 1.3947 1.0813 1.3949 1.0869 1.3929 1.3929 1.3948 1.0862 1.395 1.086 1.086 1.3949 1.4569 1.3949 1.0869 1.3949 1.0868 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 5 5 10 4 7 6 6 6 6 9 9 10 5 5 8 1 1 4 4 4 13 9 9 9 26 26 27 11 11 16 11 11 17 7 7 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 2 2 3 2 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 38 10 11 11 9 8 15 9 10 25 10 25 25 8 12 12 4 8 8 13 14 14 26 27 28 27 28 28 16 29 29 17 30 30 19 20 20 18 31 31 18 32 32 17 33 33 21 24 24 22 34 34 23 35 35 23 36 36 22 37 37 3 19 19 111.8249 113.4115 119.4753 127.1096 107.0637 112.0976 110.1407 108.6934 108.0503 115.7487 101.5231 110.8987 110.9393 113.5938 123.891 122.5136 129.0883 126.4942 104.4078 120.3355 120.3545 119.31 109.3705 110.3725 109.5738 109.2145 109.1631 109.1263 120.3485 124.0559 115.5956 120.3378 121.9372 117.725 120.7625 118.944 120.2935 120.0027 120.0782 119.9191 120.0037 120.0346 119.9617 119.9973 120.0023 120.0003 119.8474 121.3271 118.8255 119.8553 120.7032 119.4415 119.9993 121.8496 118.1455 119.9953 120.0046 120.0001 120.0092 120.0228 119.9677 121.8711 111.8554 126.2735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 10 11 5 5 11 11 5 5 10 10 4 4 8 7 7 7 6 6 6 6 10 10 25 25 6 6 9 9 25 25 5 5 5 8 8 8 4 4 14 14 4 4 13 13 11 11 29 29 11 11 30 30 7 7 20 20 7 7 19 19 13 13 31 31 14 14 32 32 15 15 24 24 15 15 21 21 15 15 34 34 19 19 35 35 20 20 36 36 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 5 5 10 10 10 10 11 11 11 11 9 9 7 8 8 8 15 15 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 3 19 9 9 1 8 1 8 13 14 13 14 8 12 15 9 10 25 19 20 5 12 5 12 5 12 1 4 1 4 1 4 26 27 28 26 27 28 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 21 24 21 24 22 34 22 34 17 33 17 33 16 33 16 33 23 35 23 35 2 3 2 3 23 36 23 36 22 37 22 37 21 37 21 37 -0.0086 -179.9965 -0.1433 -179.506 -178.8208 0.0842 0.4834 179.3884 179.2635 -0.7636 -0.0031 179.9698 0.1423 -179.4014 179.9508 125.4541 -125.1515 -0.0872 -89.9968 90.0028 113.6643 -66.7849 -0.09 179.4607 -118.0115 61.5393 64.7087 -114.234 178.943 0.0002 -63.1649 117.8924 124.2149 4.0369 -116.1611 -55.2891 -175.4672 64.3348 179.9843 0.0108 0.0111 -179.9624 -179.9728 -0.0097 0.0004 179.9635 -0.0166 -179.9961 179.959 -0.0205 -0.0064 179.9957 -179.971 0.031 179.9877 -0.0115 -0.012 179.9889 -179.9807 0.0507 0.0189 -179.9496 0.0105 -179.9858 179.9901 -0.0063 0.0009 179.9972 179.9989 -0.0048 0.0035 179.1255 -179.9974 -0.8753 149.9883 -29.999 -30.0109 150.0018 -0.0174 -179.9535 179.9516 0.0155 -0.002 179.7988 -179.1562 0.6445 0.0089 -179.7919 179.9451 0.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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= 14878 NPrTT= 77574 LenC2= 12399 LenP2D= 38978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00432 0.00905 0.00920 0.01172 0.01547 0.01641 0.01812 0.01873 0.01917 0.02033 0.02099 0.02119 0.02126 0.02136 0.02144 0.02149 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02165 0.02171 0.02182 0.02217 0.02331 0.02999 0.05434 0.06439 0.06634 0.07284 0.07362 0.07415 0.08758 0.13560 0.14814 0.15739 0.15952 0.16000 0.16000 0.16000 0.16003 0.16003 0.16006 0.16011 0.16025 0.16113 0.16316 0.20501 0.21976 0.22010 0.22079 0.22685 0.22965 0.23230 0.24491 0.24648 0.24771 0.24988 0.25012 0.25341 0.25761 0.26924 0.29226 0.30394 0.30560 0.32075 0.33581 0.34324 0.34355 0.34476 0.34491 0.34796 0.35167 0.35221 0.35258 0.35266 0.35272 0.35273 0.35315 0.35461 0.35794 0.36948 0.38759 0.41552 0.42091 0.42479 0.42600 0.43737 0.44995 0.45707 0.46223 0.46425 0.46501 0.46522 0.46780 0.47339 0.47410 0.48508 0.51033 0.51499 0.52376 0.65746 0.79459 0.92291 0.94795 RFO step: Lambda=-1.91160961D-07. 1 2 0.00154766 0.00000073 0.00000033 0.00000016 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 2.36870 2.66792 1.87999 2.36303 2.71120 2.67144 2.70264 2.49084 2.45300 2.81607 2.72173 2.88200 2.93569 2.09630 2.82658 2.68395 2.68233 2.09014 2.08161 2.09099 2.66672 2.06304 2.66367 2.06358 2.70075 2.68293 2.67082 2.07045 2.67286 2.07057 2.06971 2.67947 2.81862 2.66007 2.06849 2.66452 2.06524 2.67540 2.06997 2.06887 1.88931 1.96505 2.06450 2.25361 1.88723 1.93985 1.99617 1.94399 1.93354 1.92670 1.77600 1.95321 1.92589 1.96649 2.13799 2.17870 2.22834 2.22505 1.82966 2.10420 2.07957 2.09941 1.93849 1.92616 1.93141 1.90199 1.86504 1.89925 2.08029 2.09491 2.10798 2.08689 2.08196 2.11433 2.06332 2.12480 2.08999 2.11208 2.07562 2.09549 2.10664 2.08077 2.09577 2.08106 2.10125 2.10088 2.07953 2.11303 2.08949 2.10065 2.06419 2.11829 2.10743 2.06816 2.10755 2.09611 2.09189 2.09516 2.09247 2.09300 2.09771 2.11630 1.94129 2.22543 0.01812 -3.10523 0.00000 3.13433 3.14022 0.01520 0.00688 -3.11815 3.11006 -0.03185 -0.04018 3.10110 -0.01622 3.12122 -3.06930 2.05375 -2.26596 -0.12731 -2.73572 0.51431 2.08530 -1.05203 0.02438 -3.11295 -2.03174 1.11412 1.06748 -2.09063 3.13588 -0.02224 -1.07164 2.05343 2.14605 0.03466 -2.06862 -1.00021 -3.11160 1.06830 3.14094 0.00136 -0.00034 -3.13991 -3.14113 0.00213 0.00015 -3.13978 0.00015 3.14147 3.13971 -0.00216 0.00023 -3.14124 3.14012 -0.00135 -3.01697 0.17590 0.01842 -3.07190 3.02630 -0.10450 -0.00524 -3.13604 0.00022 -3.14146 -3.14110 0.00041 -0.00041 3.14127 3.14106 -0.00044 -0.01726 3.13452 3.07375 -0.05765 -2.80413 0.35712 0.38903 -2.73290 -0.00941 3.14041 3.12105 -0.01231 0.00278 -3.13850 3.13395 -0.00732 0.01070 -3.13121 -3.13914 0.00214 0.00006 -0.00002 0.00003 0.00005 0.00011 0.00003 -0.00002 0.00004 -0.00008 -0.00005 -0.00001 0.00000 0.00008 0.00003 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00009 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00008 -0.00003 -0.00006 0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00007 0.00004 0.00000 0.00011 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00010 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00031 0.00026 0.00033 0.00027 -0.00015 0.00002 -0.00018 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00022 -0.00010 -0.00016 -0.00004 -0.00059 -0.00099 -0.00065 -0.00105 -0.00009 -0.00008 -0.00026 -0.00026 -0.00004 0.00000 -0.00016 -0.00012 0.00019 0.00015 0.00019 0.00015 0.00005 -0.00002 0.00004 0.00003 0.00027 0.00001 -0.00007 0.00006 -0.00015 -0.00014 -0.00007 -0.00011 0.00020 0.00008 0.00003 0.00009 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00017 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00021 -0.00001 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00009 0.00006 -0.00029 0.00023 -0.00014 -0.00015 0.00016 0.00031 0.00000 -0.00010 0.00001 -0.00018 -0.00002 0.00013 -0.00023 0.00010 0.00005 0.00001 -0.00006 0.00021 -0.00014 -0.00007 0.00003 -0.00006 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00013 -0.00008 -0.00006 0.00005 -0.00008 0.00003 0.00004 -0.00010 0.00006 -0.00007 0.00003 0.00004 -0.00005 0.00004 0.00001 0.00008 -0.00017 0.00009 0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 0.00005 -0.00016 0.00014 0.00003 0.00008 -0.00033 0.00005 0.00023 0.00005 0.00018 -0.00015 -0.00002 -0.00040 -0.00046 -0.00018 -0.00025 -0.00027 0.00000 0.00021 0.00110 0.00129 0.00118 -0.00008 0.00000 0.00050 0.00023 0.00036 0.00009 0.00046 0.00019 -0.00053 -0.00066 -0.00017 -0.00030 -0.00038 -0.00051 -0.00012 -0.00010 -0.00011 0.00018 0.00020 0.00019 -0.00006 0.00002 0.00000 0.00009 0.00006 0.00006 0.00000 0.00000 0.00001 0.00003 -0.00008 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00040 0.00044 0.00032 0.00036 -0.00026 -0.00008 -0.00019 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00018 -0.00006 -0.00022 -0.00010 -0.00080 -0.00125 -0.00076 -0.00120 -0.00007 -0.00011 -0.00026 -0.00030 -0.00008 -0.00003 -0.00021 -0.00016 0.00021 0.00016 0.00025 0.00020 2.36875 2.66790 1.88003 2.36306 2.71147 2.67145 2.70256 2.49089 2.45285 2.81593 2.72167 2.88189 2.93589 2.09639 2.82661 2.68403 2.68233 2.09017 2.08161 2.09101 2.66671 2.06303 2.66368 2.06361 2.70093 2.68295 2.67085 2.07047 2.67287 2.07059 2.06971 2.67946 2.81882 2.66006 2.06853 2.66458 2.06522 2.67538 2.06998 2.06887 1.88940 1.96511 2.06421 2.25384 1.88709 1.93970 1.99633 1.94430 1.93354 1.92659 1.77601 1.95304 1.92586 1.96662 2.13776 2.17881 2.22840 2.22506 1.82960 2.10441 2.07942 2.09935 1.93852 1.92610 1.93142 1.90199 1.86502 1.89928 2.08031 2.09487 2.10801 2.08692 2.08195 2.11431 2.06345 2.12472 2.08994 2.11212 2.07554 2.09552 2.10668 2.08067 2.09583 2.08099 2.10128 2.10092 2.07948 2.11307 2.08950 2.10073 2.06402 2.11838 2.10749 2.06811 2.10754 2.09608 2.09189 2.09518 2.09247 2.09296 2.09776 2.11614 1.94143 2.22546 0.01820 -3.10556 0.00005 3.13456 3.14027 0.01538 0.00672 -3.11817 3.10966 -0.03231 -0.04036 3.10085 -0.01649 3.12122 -3.06909 2.05485 -2.26468 -0.12613 -2.73579 0.51432 2.08580 -1.05180 0.02474 -3.11286 -2.03127 1.11431 1.06695 -2.09130 3.13571 -0.02254 -1.07202 2.05292 2.14594 0.03456 -2.06874 -1.00002 -3.11140 1.06849 3.14087 0.00139 -0.00034 -3.13982 -3.14107 0.00219 0.00014 -3.13978 0.00016 3.14150 3.13963 -0.00221 0.00023 -3.14125 3.14012 -0.00136 -3.01657 0.17634 0.01873 -3.07154 3.02603 -0.10459 -0.00543 -3.13605 0.00020 -3.14145 -3.14113 0.00040 -0.00040 3.14125 3.14108 -0.00046 -0.01745 3.13446 3.07353 -0.05775 -2.80493 0.35588 0.38827 -2.73410 -0.00949 3.14030 3.12078 -0.01261 0.00270 -3.13853 3.13375 -0.00748 0.01091 -3.13104 -3.13889 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000024 0.006919 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.141032e-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 2 2 3 4 4 4 5 6 6 7 8 8 8 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 24 38 24 5 10 11 9 7 8 15 9 10 25 12 13 14 26 27 28 16 29 17 30 19 20 18 31 18 32 33 21 24 22 34 23 35 23 36 37 1.2535 1.4118 0.9948 1.2505 1.4347 1.4137 1.4302 1.3181 1.2981 1.4902 1.4403 1.5251 1.5535 1.1093 1.4958 1.4203 1.4194 1.1061 1.1015 1.1065 1.4112 1.0917 1.4096 1.092 1.4292 1.4197 1.4133 1.0956 1.4144 1.0957 1.0952 1.4179 1.4915 1.4076 1.0946 1.41 1.0929 1.4158 1.0954 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 5 5 10 4 7 6 6 6 6 9 9 10 5 5 8 1 1 4 4 4 13 9 9 9 26 26 27 11 11 16 11 11 17 7 7 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 2 2 3 2 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 38 10 11 11 9 8 15 9 10 25 10 25 25 8 12 12 4 8 8 13 14 14 26 27 28 27 28 28 16 29 29 17 30 30 19 20 20 18 31 31 18 32 32 17 33 33 21 24 24 22 34 34 23 35 35 23 36 36 22 37 37 3 19 19 108.2492 112.5891 118.2871 129.1222 108.1305 111.1455 114.3723 111.3822 110.7839 110.3915 101.7572 111.9108 110.3453 112.6714 122.4975 124.8305 127.6747 127.4858 104.8319 120.562 119.1504 120.2876 111.0674 110.3608 110.6619 108.9759 106.8587 108.8188 119.192 120.0293 120.7785 119.5701 119.2876 121.1422 118.2194 121.7419 119.7478 121.013 118.9245 120.0625 120.7015 119.2195 120.079 119.2358 120.3927 120.3716 119.1485 121.0677 119.7188 120.3584 118.2696 121.3689 120.7468 118.497 120.7536 120.0982 119.8563 120.0438 119.8898 119.9203 120.1899 121.2551 111.2276 127.5077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 10 11 5 5 11 11 5 5 10 10 4 4 8 7 7 7 6 6 6 6 10 10 25 25 6 6 9 9 25 25 5 5 5 8 8 8 4 4 14 14 4 4 13 13 11 11 29 29 11 11 30 30 7 7 20 20 7 7 19 19 13 13 31 31 14 14 32 32 15 15 24 24 15 15 21 21 15 15 34 34 19 19 35 35 20 20 36 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 24 5 5 10 10 10 10 11 11 11 11 9 9 7 8 8 8 15 15 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 3 19 9 9 1 8 1 8 13 14 13 14 8 12 15 9 10 25 19 20 5 12 5 12 5 12 1 4 1 4 1 4 26 27 28 26 27 28 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 21 24 21 24 22 34 22 34 17 33 17 33 16 33 16 33 23 35 23 35 2 3 2 3 23 36 23 36 22 37 22 37 21 37 21 1.0384 -177.9164 0.0002 179.5839 179.9215 0.8708 0.394 -178.6568 178.1933 -1.8248 -2.3021 177.6798 -0.9295 178.8326 -175.8581 117.6711 -129.8302 -7.2945 -156.745 29.4679 119.4787 -60.2769 1.3969 -178.3587 -116.4098 63.8346 61.1623 -119.7845 179.6726 -1.2742 -61.4003 117.6529 122.9598 1.9861 -118.5232 -57.3076 -178.2813 61.2093 179.9625 0.0781 -0.0192 -179.9036 -179.9735 0.122 0.0084 -179.896 0.0087 179.9929 179.8922 -0.1235 0.0132 -179.98 179.9158 -0.0774 -172.8598 10.0784 1.0551 -176.0068 173.394 -5.9876 -0.3002 -179.6818 0.0126 -179.9924 -179.9716 0.0235 -0.0236 179.9814 179.9696 -0.0255 -0.9891 179.5946 176.1131 -3.3032 -160.6648 20.4616 22.2899 -156.5837 -0.5394 179.9324 178.8227 -0.7055 0.1592 -179.8225 179.5623 -0.4195 0.6133 -179.405 -179.8594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2068999999998 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0.84263 0.16761 0.13425 0.11130 0.50563 0.18103 0.51075 0.25035 0.50902 0.23642 0.51010 0.24284 0.51252 0.18551 0.51502 0.20836 0.52025 0.24736 0.52029 0.24764 0.52074 0.24720 0.51614 0.24264 0.51475 0.21183 0.51904 0.23949 0.51917 0.23878 0.47606 0.13494 1.8023 2.4110 -1.7528 3.4833 -119.1830 -116.2975 -143.6862 2.6856 -6.7647 3.5256 7.2059 10.0914 -17.2973 2.6856 -6.7647 3.5256 42.4005 -36.6604 5.2867 22.9959 -20.3152 -80.6117 1.9011 17.1732 3.7155 -5.9693 -9143.1541 -1915.7923 -766.6867 74.1212 -45.9259 -38.6249 -28.7883 -49.5075 19.3287 -1856.0194 -1774.4769 -527.4535 -52.0687 0.6834 -6.5869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:12,18,16,17,23,22,13,14,21,20,9,11,19,15,8,10,24,7,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s7;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s2s3s19;s8;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.142309 0.000000 4.926428 2.321375 0.000000 2.394909 8.505843 6.457565 0.000000 3.581180 8.594897 6.751006 1.434706 0.000000 3.112585 5.464711 3.854731 3.416726 3.421095 0.000000 3.888572 4.216427 2.793427 4.538124 4.489384 1.298072 0.000000 2.520828 6.278216 4.384384 2.352902 2.369160 1.490200 2.302455 0.000000 3.618036 7.439332 5.738359 2.229953 1.318093 2.490739 3.376681 1.525088 0.000000 1.253461 7.236530 5.123930 1.413663 2.369592 2.505395 3.482299 1.553499 2.388468 0.000000 3.084402 9.800881 7.684307 1.430174 2.459371 4.751389 5.903136 3.765926 3.560036 2.568120 0.000000 5.046967 7.549181 6.207024 3.672262 2.468434 3.207140 3.755312 2.677497 1.495763 3.849923 4.907740 0.000000 2.967794 10.080342 7.879659 2.475533 3.768555 5.378697 6.467862 4.525745 4.704654 3.047306 1.420284 6.139754 0.000000 4.481536 10.959784 8.906631 2.457202 2.801859 5.751586 6.931563 4.743056 4.104273 3.812874 1.419427 5.189930 2.462818 0.000000 4.966698 3.712111 3.024879 5.714435 5.645276 2.302699 1.440279 3.632493 4.556477 4.686843 7.025614 4.731466 7.530243 8.039663 0.000000 4.319110 11.455344 9.241607 3.756333 4.900711 6.760973 7.870680 5.916579 5.968671 4.456287 2.442070 7.346680 1.411167 2.824445 8.903016 0.000000 5.461927 12.228647 10.123084 3.745810 4.211208 7.058486 8.252210 6.083133 5.512815 5.006834 2.444651 6.581504 2.831332 1.409555 9.333482 2.439421 0.000000 5.408064 12.465053 10.283585 4.262319 5.091428 7.503871 8.674523 6.588628 6.317795 5.277782 2.832236 7.548624 2.458482 2.454229 9.728632 1.413337 1.414415 0.000000 5.846340 2.396409 2.461623 6.912633 6.922220 3.570946 2.462436 4.749724 5.798304 5.757794 8.217152 5.929627 8.609963 9.303875 1.429177 9.987201 10.585247 10.903462 0.000000 5.613949 4.845757 4.422828 6.018158 5.819550 2.789983 2.498324 4.236531 4.833493 5.217017 7.254558 4.863613 7.834495 8.135678 1.419744 9.143715 9.400288 9.863425 2.464102 0.000000 7.101874 2.751339 3.671394 8.134905 8.097834 4.744367 3.756011 6.038298 6.981216 7.028071 9.413978 6.985111 9.797230 10.468885 2.455015 11.148519 11.737092 12.057117 1.417915 2.824358 0.000000 6.902509 5.022062 5.182397 7.387593 7.180364 4.188501 3.778503 5.641672 6.206538 6.587035 8.583401 6.114921 9.116684 9.445293 2.453011 10.392959 10.679212 11.121151 2.840442 1.407648 2.445826 0.000000 7.562163 4.154075 4.882273 8.344600 8.214065 4.994490 4.270161 6.413343 7.158949 7.385630 9.579619 7.069783 10.026561 10.536480 2.835202 11.335319 11.783990 12.159813 2.458216 2.446355 1.410006 1.415760 0.000000 5.778513 1.411800 1.250460 7.127100 7.266969 4.097771 2.888614 4.934949 6.156266 5.852614 8.412935 6.408016 8.699199 9.580982 2.543104 10.078633 10.841397 11.076153 1.491547 3.837068 2.516363 4.330268 3.816112 0.000000 2.895073 5.798404 3.848806 3.092497 3.104879 2.145522 2.355531 1.109315 2.195246 2.200512 4.442413 3.042214 5.116204 5.424451 3.795607 6.497668 6.740939 7.211168 4.658886 4.687302 6.032333 6.050288 6.622227 4.539630 0.000000 5.411951 7.182552 5.926200 4.296898 3.212091 3.598772 3.811077 2.979700 2.156399 4.292052 5.568535 1.106053 6.745579 5.907404 4.850924 7.981211 7.293480 8.231414 5.862012 5.214982 6.962203 6.434057 7.214264 6.151963 2.929829 0.000000 5.747675 8.634587 7.303278 3.986875 2.588658 4.184424 4.833328 3.575062 2.144115 4.502846 5.006714 1.101540 6.352767 4.979190 5.758826 7.426949 6.304376 7.420096 6.987541 5.747380 7.991028 6.943021 7.977469 7.505779 3.992773 1.796968 0.000000 5.397988 7.153156 6.054458 4.267639 3.183977 2.981228 3.432258 2.998847 2.151662 4.276609 5.533275 1.106504 6.700716 5.880631 4.113921 7.935003 7.262480 8.191174 5.349854 4.019758 6.257460 5.179590 6.191972 6.049289 3.471571 1.776956 1.795576 0.000000 2.228107 9.345782 7.123379 2.708999 4.133452 5.011302 5.994541 4.283795 4.815063 2.730509 2.181963 6.304793 1.091713 3.450856 7.014695 2.181728 3.923036 3.449429 7.983282 7.429845 9.170379 8.684021 9.485337 7.984701 4.793748 6.837313 6.694333 6.789229 0.000000 4.977450 10.942325 8.997783 2.666820 2.407747 5.682026 6.835212 4.667092 3.706829 4.078217 2.173421 4.541789 3.446141 1.092002 7.936926 3.916355 2.184351 3.449170 9.243060 7.967356 10.385150 9.270070 10.402232 9.590095 5.346280 5.281154 4.150761 5.266130 4.344633 0.000000 4.725719 11.817929 9.587833 4.636711 5.877645 7.404057 8.457636 6.639481 6.866580 5.114701 3.431017 8.288383 2.165037 3.920059 9.440074 1.095633 3.435352 2.179302 10.440980 9.723521 11.581461 10.930419 11.807379 10.465385 7.169305 8.893758 8.437327 8.843066 2.499818 5.011934 0.000000 6.499791 13.126127 11.060692 4.621670 4.832791 7.883337 9.082568 6.902566 6.150444 5.953418 3.434416 7.050792 3.927017 2.166856 10.153969 3.435354 1.095699 2.180504 11.442710 10.150172 12.574987 11.411539 12.565712 11.745428 7.559022 7.770941 6.612892 7.745617 5.018713 2.509266 4.345771 0.000000 6.416863 13.513427 11.318501 5.357557 6.157251 8.582150 9.755526 7.682025 7.399458 6.354220 3.927481 8.602782 3.449775 3.446283 10.791608 2.182515 2.183262 1.095245 11.960201 10.902209 13.100317 12.137487 13.185291 12.126382 8.293281 9.288242 8.423899 9.247001 4.353939 4.356106 2.516301 2.517337 0.000000 5.319694 5.814008 5.102221 5.356946 5.064984 2.499314 2.710856 3.855854 4.196097 4.767029 6.539629 4.240416 7.216017 7.310066 2.164691 8.481906 8.561078 9.095915 3.445241 1.094599 3.918667 2.187178 3.447472 4.704727 4.519584 4.792637 5.014223 3.371693 6.936952 7.095151 9.127972 9.258854 10.123949 0.000000 7.866995 2.372140 3.911282 9.050576 9.055784 5.693178 4.621610 6.913238 7.920442 7.881669 10.328439 7.919499 10.652884 11.424562 3.438564 12.005040 12.687817 12.964231 2.164149 3.917162 1.092877 3.441869 2.181382 2.700386 6.790960 7.803263 8.943456 7.230841 9.969101 11.364939 12.390419 13.548500 14.003929 5.011370 0.000000 7.558850 6.086475 6.259871 7.842592 7.568463 4.868663 4.664679 6.302253 6.688360 7.186362 8.964003 6.525778 9.532781 9.723517 3.444202 10.746817 10.914311 11.394094 3.935818 2.171759 3.438566 1.095380 2.181073 5.425401 6.831596 6.960379 7.232103 5.519847 9.176515 9.510266 11.304507 11.586995 12.379780 2.522822 4.349472 0.000000 8.606576 4.783798 5.814287 9.393235 9.248115 6.069528 5.364236 7.498294 8.205133 8.452781 10.605586 8.057540 11.036369 11.543763 3.929989 12.322921 12.774466 13.143995 3.447562 3.438626 2.174085 2.182159 1.094798 4.688615 7.715102 8.205638 8.927085 7.134253 10.490960 11.401137 12.775112 13.542386 14.155471 4.356037 2.514952 2.514715 0.000000 7.295592 0.994846 2.375455 8.781240 8.944989 5.968049 4.741973 6.604420 7.824251 7.477865 10.040640 8.006608 10.251804 11.232011 4.470422 11.607806 12.473459 12.655659 3.251788 5.700320 3.725895 5.972405 5.133905 1.965338 5.997131 7.562092 9.095190 7.727736 9.478507 11.258138 11.924630 13.391703 13.689839 6.619593 3.296816 7.046922 5.753403 0.000000 0.5550756 0.0956198 0.0913970 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14878 NPrTT= 77574 LenC2= 11905 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.82D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.93163972543 -1098.23976509904 0.691874626392 -1098.95095250315 -0.711187404110 -1099.29674632848 -0.345793825326 -1099.33742954085 -0.040683212376 -1099.38727786760 -0.049848326750 -1099.39098185970 -0.003703992101 -1099.39132252012 -0.000340660416 -1099.39140436075 -0.000081840627 -1099.39142706158 -0.000022700837 -1099.39143539019 -0.000008328603 -1099.39144017344 -0.000004783256 -1099.39147321262 -0.000033039180 -1099.39147773622 -0.000004523598 -1099.39147381287 0.000003923349 -1099.39147863682 -0.000004823951 -1099.39147876433 -0.000000127509 -1099.39147876638 -0.000000002049 -1099.39147876654 -0.000000000156 -1099.39147876658 -0.000000000046 -1099.39147876659 -0.000000000011 -1099.39147877 21 1.096163849095e+03 -6.408766067041e+03 2.291728313760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.09086285e-01 9.48550438e-01 -6.89597117e-01 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 8 8 8 7 7 7 7 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 0.002712531 -0.048329762 0.012579579 0.009629571 -0.019398612 -0.024856547 -0.019873706 0.001927874 0.037717307 0.000766005 -0.022200017 0.004151701 -0.012178025 0.022360262 -0.008999577 -0.033317821 -0.000944065 -0.018118954 0.024833101 0.004411546 0.028777660 -0.006651400 0.011792164 0.004583007 0.015108579 0.030910423 0.002702323 -0.008206721 0.021843509 -0.006931801 -0.011150854 -0.007135350 -0.003239534 -0.008053801 -0.004540278 -0.002272834 0.000364186 -0.020389049 0.004594145 -0.006977949 0.016485442 -0.006493510 0.017395485 0.004596601 -0.000020219 -0.003291857 -0.001637059 -0.001163405 -0.002852942 0.002205747 -0.001782966 -0.014727433 -0.008064826 -0.005023671 0.005231415 -0.010128016 -0.005436090 0.002463826 0.012856587 -0.001210841 0.013993978 -0.002075235 -0.009535553 0.003965427 0.007871983 -0.003350230 0.009973501 -0.003917638 -0.006188564 0.002325078 0.003851755 -0.005248071 0.008418827 -0.001692307 0.007387950 0.004585773 0.004779083 0.006193853 -0.002912396 0.004172420 -0.002193870 0.008107753 0.002617278 -0.003275528 0.009608497 0.003117728 0.003756895 0.005984336 0.003484371 0.001834114 0.000420268 -0.005921575 0.001477835 -0.003787889 0.004228252 -0.002684370 -0.005958533 -0.002870977 -0.002102550 -0.003586178 0.004273694 0.002429336 -0.003888853 -0.005814043 0.001395910 0.002328143 0.005167325 -0.002830522 0.004751479 -0.001349325 -0.003368157 -0.005551401 -0.006545912 0.006745751 0.048329762 0.011505934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.42607920618 -1099.42609415042 -0.000014944247 -1099.42609365758 0.000000492840 -1099.42609429132 -0.000000633741 -1099.42609430307 -0.000000011745 -1099.42609431473 -0.000000011663 -1099.42609431531 -0.000000000583 -1099.42609431539 -0.000000000077 -1099.42609431541 -0.000000000019 -1099.42609432 9 1.094334140050e+03 -6.243315531717e+03 2.210229637584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814478 -18.772034 -18.763021 -14.083154 -14.067213 -14.065544 -14.057528 -10.045377 -10.021609 -9.972580 -9.966912 -9.961493 -9.955634 -9.950853 -9.936979 -9.934517 -9.934170 -9.933461 -9.918628 -9.906443 -9.905165 -9.903973 -9.902891 -9.901757 -1.020315 -0.991931 -0.968318 -0.947602 -0.940059 -0.821394 -0.811648 -0.765475 -0.756431 -0.722430 -0.704150 -0.695160 -0.675974 -0.662298 -0.634743 -0.608919 -0.585567 -0.562196 -0.560925 -0.533758 -0.524272 -0.506810 -0.494997 -0.480077 -0.474495 -0.447322 -0.442558 -0.434784 -0.419347 -0.413052 -0.410637 -0.407741 -0.406023 -0.400418 -0.393205 -0.391129 -0.388603 -0.380369 -0.372945 -0.369713 -0.364956 -0.357063 -0.344393 -0.336537 -0.333248 -0.330371 -0.323887 -0.320399 -0.317607 -0.303394 -0.280611 -0.270215 -0.256961 -0.256918 -0.250397 -0.240248 -0.225223 -0.218753 -0.198738 -0.195570 -0.129711 -0.092630 -0.086505 -0.053548 -0.042227 -0.035115 -0.015752 0.002336 0.035909 0.057876 0.078944 0.085881 0.091846 0.095424 0.104273 0.108642 0.117305 0.118678 0.123676 0.129441 0.136391 0.136989 0.144453 0.145291 0.153570 0.158687 0.160823 0.165759 0.169684 0.183217 0.190397 0.195133 0.197053 0.205183 0.211929 0.224005 0.230339 0.234138 0.239824 0.245598 0.250239 0.254644 0.258749 0.259263 0.265092 0.272373 0.279016 0.280435 0.283643 0.288208 0.300556 0.311203 0.320120 0.326376 0.330616 0.334515 0.336986 0.343794 0.347100 0.350985 0.359375 0.361540 0.365895 0.372728 0.375187 0.376930 0.384917 0.388596 0.395547 0.399842 0.402731 0.405979 0.407562 0.413259 0.416487 0.419050 0.427775 0.433660 0.438712 0.441397 0.448304 0.466267 0.472344 0.479032 0.484439 0.490798 0.496579 0.499519 0.503447 0.520119 0.558904 0.568260 0.569739 0.580847 0.582564 0.592156 0.593285 0.604586 0.612918 0.614817 0.623314 0.627756 0.636103 0.645078 0.650459 0.659812 0.664386 0.678508 0.696830 0.716738 0.732022 0.742187 0.759591 0.771551 0.784833 0.797475 0.820858 0.825235 0.843831 0.867177 0.885783 0.890173 0.906377 0.917243 0.928650 0.931650 0.953348 0.958479 0.967930 0.974218 0.975594 0.985604 0.998735 1.024615 1.030456 1.056132 1.065333 1.073709 1.093825 1.122352 1.128623 1.138070 1.146844 1.156333 1.205981 1.225678 1.287201 1.289991 1.302070 1.328392 1.367218 1.398446 1.438768 1.440486 1.454662 1.472784 1.502620 1.577775 1.697821 1.706908 22.239374 22.289881 22.412309 22.467314 22.473033 22.552204 22.555514 22.556828 22.560615 22.617014 22.635148 22.637065 22.648099 22.662874 22.684131 22.750658 22.773135 31.393406 31.485424 31.499679 31.534168 41.448406 41.534193 41.541827 29.116353 29.116822 29.116838 22.044526 22.047064 22.044918 22.046320 15.956771 15.956000 15.954263 15.953622 15.953208 15.956562 15.953483 15.955713 15.954566 15.955420 15.954349 15.955531 15.955877 15.955768 15.954525 15.956128 15.954524 2.503313 2.105888 2.136958 2.439318 2.854307 1.756200 1.668097 1.596719 1.823195 1.661268 1.770217 1.533399 1.617468 1.731307 1.766986 1.732483 1.590568 1.554105 1.657255 1.712495 1.643052 1.449754 1.304445 1.373394 1.567827 1.359342 1.378690 1.439809 1.667421 1.958124 1.411368 1.441306 1.541945 1.504558 1.258950 1.589488 1.510225 1.511770 1.351056 1.316038 1.569777 1.591853 2.096788 1.437937 1.519216 1.544543 1.659727 1.469821 1.281394 1.380559 2.365841 1.975936 1.493590 1.346448 1.437792 2.363560 1.136445 2.290453 1.991767 1.654365 1.971743 1.788678 1.950713 1.693354 1.735544 1.401292 1.960132 2.014713 1.607964 2.281287 1.690687 1.588723 1.525488 1.646588 1.450625 1.759405 1.187856 1.440621 1.345403 1.632880 1.256435 1.515633 1.476053 1.864544 1.603725 1.875165 1.699334 1.417516 1.543916 1.726683 1.447219 1.564714 1.780872 1.798582 1.243110 1.131863 2.098069 1.390921 1.254031 1.373623 1.404809 1.679376 1.598881 1.707475 1.647626 1.523862 1.614279 1.514028 1.690879 1.456102 1.523331 1.710227 1.625869 1.563749 1.506104 1.604945 1.979286 1.888523 1.719307 1.701427 1.752264 1.499332 1.773286 1.663650 1.706049 1.605928 2.030177 2.075143 1.857483 1.721262 1.634220 2.084230 1.702723 1.760745 2.100659 1.839433 2.343865 2.485236 2.208401 2.039623 2.031178 1.978192 2.040802 1.818361 2.162882 2.646014 1.738290 2.658047 2.706125 2.869438 2.214051 2.121464 2.342935 2.040466 2.150233 2.273641 2.623830 2.723555 2.498545 2.276517 2.719341 2.615700 2.186479 2.273568 2.109293 2.265204 2.078720 2.378276 2.515686 2.290392 2.690168 2.345558 2.481507 2.534755 2.335653 2.564498 2.572412 2.899398 2.809952 2.685452 2.937066 2.890760 2.890994 2.832078 2.740112 2.874306 2.791976 2.911923 2.871326 2.923073 2.973831 2.821043 2.864671 2.847622 2.819107 2.682458 2.869818 2.804847 2.862465 2.758501 2.770551 2.606132 2.861255 2.893582 2.675461 2.608494 2.726629 2.725053 2.831051 3.281802 2.876294 3.361173 3.807267 3.813203 3.791815 3.355600 3.520538 4.752186 5.156309 5.145469 57.412902 57.410374 57.417965 57.406186 57.404742 57.403577 57.405487 57.406892 57.406109 57.391623 57.392299 57.385942 57.395043 57.398275 57.396625 57.382414 57.381457 80.093703 80.086749 80.050044 80.046082 105.854348 105.841813 105.843368 1.094334140050D+03 PT7650.600S 2017-07-30T11:06:47.000+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 O O O N N N N 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 -0.169799 -0.418061 -0.206750 -0.242266 0.003567 -0.004403 -0.026532 -0.499119 0.200166 0.167265 0.420552 -0.770052 -0.349315 -0.401556 0.194528 -0.244497 -0.210939 -0.248567 0.131438 -0.368035 -0.312381 -0.208536 -0.235147 0.082304 0.313344 0.238898 0.254557 0.247054 0.301965 0.276622 0.232388 0.232073 0.232053 0.241230 0.273423 0.241475 0.242055 0.389001 0.00000 -14.06554 -14.05753 -10.04538 -10.02161 -9.97258 -9.96691 -9.96149 -9.95563 -9.95085 -9.93698 -9.93452 -9.93417 -9.93346 -9.91863 -9.90644 -9.90517 -9.90397 -9.90289 -9.90176 -1.02032 -0.99193 -0.96832 -0.94760 -0.94006 -0.82139 -0.81165 -0.76547 -0.75643 -0.72243 -0.70415 -0.69516 -0.67597 -0.66230 -0.63474 -0.60892 -0.58557 -0.56220 -0.56092 -0.53376 -0.52427 -0.50681 -0.49500 -0.48008 -0.47450 -0.44732 -0.44256 -0.43478 -0.41935 -0.41305 -0.41064 -0.40774 -0.40602 -0.40042 -0.39320 -0.39113 -0.38860 -0.38037 -0.37294 -0.36971 -0.36496 -0.35706 -0.34439 -0.33654 -0.33325 -0.33037 -0.32389 -0.32040 -0.31761 -0.30339 -0.28061 -0.27021 -0.25696 -0.25692 -0.25040 -0.24025 -0.22522 -0.21875 -0.19874 -0.19557 -0.12971 -0.09263 -0.08651 -0.05355 -0.04223 -0.03512 -0.01575 0.00234 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13254 0.85913 0.97890 0.85663 1.28977 1.03862 1.04271 0.42358 0.20792 0.36804 1.13237 0.85938 0.95272 0.89483 1.13033 1.18529 1.12682 0.37083 0.42305 0.36630 1.13257 0.85910 0.98050 0.85868 1.12885 1.07931 1.15677 0.29226 0.34906 0.37065 1.15927 0.83088 0.83193 0.75006 1.00541 0.90312 1.14054 0.15354 0.09820 0.40794 1.16005 0.82991 0.91380 0.80767 1.04293 0.90840 0.87343 0.11990 0.11751 0.25605 1.16010 0.82996 0.91215 0.89220 0.87836 0.79996 1.11656 -0.04028 0.25523 0.24192 1.16002 0.82990 0.91215 0.85802 0.89529 0.78680 1.14420 -0.03442 0.24285 0.25336 1.17428 0.81387 0.73219 0.68728 0.86226 0.87736 0.90412 0.09491 0.06576 0.23689 1.17443 0.81407 0.77675 0.33983 0.85938 0.90726 0.77687 0.01482 -0.04927 0.14357 1.17451 0.81404 0.78925 0.24222 0.85449 0.86732 0.76717 0.10402 0.06282 0.14376 1.17438 0.81411 0.76720 0.29465 0.80131 0.95596 0.82138 -0.07505 -0.15850 0.17933 1.17416 0.81435 0.72532 0.71282 0.93306 0.88480 0.92876 0.21962 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0.50460 0.25254 0.50540 0.24202 0.50426 0.25098 0.50718 0.19422 0.51155 0.21046 0.51563 0.25695 0.51594 0.25789 0.51577 0.25569 0.50907 0.22367 0.51067 0.20924 0.51410 0.24691 0.51434 0.24551 0.47230 0.14259 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 O O O N N N N 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 -0.197834 -0.441912 -0.207758 -0.280893 -0.029654 -0.046160 -0.048171 -0.448898 0.242293 0.180401 0.425228 -0.763546 -0.348408 -0.388146 0.064718 -0.221106 -0.202707 -0.249255 0.169867 -0.294843 -0.302646 -0.205553 -0.225510 0.109475 0.300501 0.242866 0.252583 0.244757 0.298595 0.277990 0.227424 0.226165 0.228534 0.267258 0.280095 0.238990 0.240148 0.385112 0.00000 1.31625624e+00 1.40548876e+00 -1.78301248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3456 3.5724 -0.4532 4.9153 -109.7618 -133.1858 -131.6545 -2.3855 -2.6964 -0.9922 15.1056 -8.3185 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0.000009307 0.000011935 -0.000030201 0.000000723 -0.000030574 -0.000004329 -0.000008065 0.000083286 0.000017418 -0.000020943 0.000056829 -0.000015482 -0.000043098 0.000005059 0.000012681 0.000013439 0.000010117 0.000003370 0.000012432 -0.000013647 0.000025597 -0.000033657 0.000062355 -0.000050591 -0.000007439 0.000019924 0.000014696 0.000028746 0.000011068 0.000002427 0.000011057 -0.000005647 -0.000004363 0.000001800 0.000010551 0.000002940 0.000001470 0.000007609 0.000011066 0.000007500 0.000008536 0.000004815 0.000004296 0.000008937 -0.000015012 0.000000672 0.000003931 0.000015086 0.000006694 0.000002953 -0.000002373 0.000002696 -0.000024510 0.000002450 0.000023885 -0.000011428 0.000000065 -0.000000363 -0.000006881 -0.000004461 -0.000013387 0.000008596 0.000004607 0.000009041 0.000001764 -0.000013022 0.000019742 308.2068999999998 AuxInfo=1/0/N:12,18,16,17,23,22,13,14,21,20,9,11,19,15,8,10,24,7,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s7;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s2s3s19;s8;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000102900 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:12,18,16,17,23,22,13,14,21,20,9,11,19,15,8,10,24,7,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s7;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s2s3s19;s8;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32715.inp" -scrdir="/scratch/" chk=000102900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102900 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 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| 0.000185 0.000048 0.067886 0.019971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.476940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1839.3257248476 268 632 268 84 84 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 0 308.2068999999998 AuxInfo=1/0/N:12,18,16,17,23,22,13,14,21,20,9,11,19,15,8,10,24,7,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s7;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s2s3s19;s8;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.142309 0.000000 4.926428 2.321375 0.000000 2.394908 8.505843 6.457565 0.000000 3.581180 8.594897 6.751005 1.434707 0.000000 3.112585 5.464712 3.854730 3.416726 3.421095 0.000000 3.888571 4.216428 2.793426 4.538124 4.489384 1.298072 0.000000 2.520828 6.278216 4.384384 2.352902 2.369159 1.490201 2.302455 0.000000 3.618036 7.439333 5.738359 2.229953 1.318093 2.490739 3.376681 1.525088 0.000000 1.253460 7.236530 5.123930 1.413663 2.369592 2.505395 3.482299 1.553499 2.388469 0.000000 3.084401 9.800881 7.684306 1.430173 2.459372 4.751389 5.903135 3.765926 3.560036 2.568119 0.000000 5.046966 7.549181 6.207023 3.672262 2.468433 3.207139 3.755312 2.677496 1.495763 3.849923 4.907739 0.000000 2.967794 10.080341 7.879659 2.475533 3.768555 5.378696 6.467862 4.525744 4.704653 3.047306 1.420283 6.139753 0.000000 4.481535 10.959784 8.906631 2.457201 2.801859 5.751586 6.931563 4.743056 4.104273 3.812874 1.419427 5.189930 2.462817 0.000000 4.966698 3.712111 3.024879 5.714435 5.645275 2.302698 1.440279 3.632493 4.556476 4.686843 7.025613 4.731465 7.530242 8.039662 0.000000 4.319110 11.455345 9.241608 3.756333 4.900712 6.760974 7.870679 5.916579 5.968672 4.456287 2.442070 7.346680 1.411168 2.824446 8.903016 0.000000 5.461927 12.228647 10.123084 3.745810 4.211209 7.058486 8.252210 6.083133 5.512816 5.006834 2.444652 6.581504 2.831332 1.409555 9.333482 2.439421 0.000000 5.408063 12.465053 10.283584 4.262318 5.091428 7.503871 8.674522 6.588627 6.317794 5.277781 2.832235 7.548623 2.458481 2.454229 9.728631 1.413336 1.414415 0.000000 5.846340 2.396409 2.461622 6.912633 6.922219 3.570946 2.462436 4.749724 5.798304 5.757794 8.217152 5.929626 8.609962 9.303874 1.429177 9.987201 10.585247 10.903461 0.000000 5.613948 4.845758 4.422827 6.018158 5.819549 2.789983 2.498324 4.236531 4.833493 5.217017 7.254557 4.863612 7.834495 8.135677 1.419744 9.143715 9.400288 9.863425 2.464102 0.000000 7.101874 2.751339 3.671393 8.134906 8.097834 4.744367 3.756011 6.038298 6.981216 7.028071 9.413977 6.985111 9.797229 10.468884 2.455015 11.148520 11.737092 12.057116 1.417915 2.824358 0.000000 6.902510 5.022061 5.182396 7.387593 7.180364 4.188501 3.778503 5.641673 6.206539 6.587035 8.583401 6.114921 9.116684 9.445293 2.453011 10.392959 10.679213 11.121151 2.840442 1.407648 2.445825 0.000000 7.562163 4.154076 4.882272 8.344600 8.214064 4.994490 4.270161 6.413344 7.158949 7.385631 9.579619 7.069782 10.026561 10.536480 2.835202 11.335319 11.783990 12.159813 2.458217 2.446355 1.410006 1.415759 0.000000 5.778513 1.411800 1.250460 7.127100 7.266969 4.097771 2.888614 4.934949 6.156266 5.852614 8.412934 6.408015 8.699199 9.580982 2.543104 10.078633 10.841397 11.076152 1.491547 3.837068 2.516363 4.330267 3.816112 0.000000 2.895073 5.798403 3.848805 3.092498 3.104879 2.145522 2.355531 1.109315 2.195246 2.200512 4.442413 3.042213 5.116204 5.424451 3.795607 6.497668 6.740940 7.211168 4.658886 4.687301 6.032333 6.050288 6.622227 4.539629 0.000000 5.411951 7.182553 5.926200 4.296898 3.212091 3.598772 3.811077 2.979700 2.156399 4.292053 5.568535 1.106053 6.745578 5.907404 4.850924 7.981211 7.293480 8.231414 5.862011 5.214981 6.962203 6.434056 7.214264 6.151963 2.929829 0.000000 5.747675 8.634587 7.303277 3.986875 2.588657 4.184424 4.833328 3.575061 2.144115 4.502846 5.006714 1.101541 6.352767 4.979189 5.758826 7.426949 6.304376 7.420096 6.987541 5.747380 7.991028 6.943022 7.977469 7.505779 3.992773 1.796968 0.000000 5.397988 7.153157 6.054457 4.267640 3.183976 2.981228 3.432258 2.998847 2.151662 4.276610 5.533275 1.106504 6.700716 5.880631 4.113920 7.935004 7.262480 8.191174 5.349854 4.019757 6.257460 5.179590 6.191972 6.049289 3.471571 1.776956 1.795577 0.000000 2.228107 9.345783 7.123380 2.708999 4.133452 5.011303 5.994541 4.283795 4.815064 2.730509 2.181963 6.304793 1.091713 3.450856 7.014695 2.181728 3.923036 3.449428 7.983282 7.429845 9.170379 8.684022 9.485337 7.984701 4.793748 6.837313 6.694333 6.789229 0.000000 4.977449 10.942325 8.997782 2.666819 2.407747 5.682026 6.835212 4.667092 3.706829 4.078217 2.173421 4.541789 3.446140 1.092001 7.936926 3.916355 2.184351 3.449170 9.243059 7.967355 10.385149 9.270070 10.402231 9.590095 5.346280 5.281154 4.150761 5.266130 4.344632 0.000000 4.725719 11.817930 9.587833 4.636710 5.877646 7.404057 8.457635 6.639480 6.866580 5.114700 3.431017 8.288382 2.165037 3.920059 9.440073 1.095632 3.435352 2.179301 10.440980 9.723521 11.581460 10.930419 11.807379 10.465385 7.169305 8.893758 8.437326 8.843066 2.499818 5.011934 0.000000 6.499790 13.126127 11.060691 4.621670 4.832791 7.883337 9.082567 6.902565 6.150444 5.953418 3.434416 7.050792 3.927017 2.166856 10.153968 3.435353 1.095698 2.180504 11.442709 10.150171 12.574986 11.411539 12.565712 11.745427 7.559022 7.770940 6.612891 7.745618 5.018712 2.509265 4.345770 0.000000 6.416863 13.513427 11.318501 5.357557 6.157252 8.582150 9.755526 7.682025 7.399458 6.354220 3.927481 8.602782 3.449776 3.446283 10.791608 2.182515 2.183261 1.095246 11.960201 10.902209 13.100317 12.137487 13.185291 12.126382 8.293281 9.288241 8.423899 9.247001 4.353939 4.356106 2.516301 2.517336 0.000000 5.319694 5.814008 5.102220 5.356947 5.064984 2.499314 2.710856 3.855855 4.196097 4.767030 6.539629 4.240415 7.216016 7.310065 2.164691 8.481907 8.561078 9.095914 3.445240 1.094599 3.918667 2.187178 3.447472 4.704726 4.519584 4.792637 5.014223 3.371693 6.936952 7.095151 9.127972 9.258854 10.123949 0.000000 7.866995 2.372141 3.911282 9.050576 9.055783 5.693177 4.621610 6.913238 7.920442 7.881669 10.328439 7.919498 10.652883 11.424561 3.438564 12.005040 12.687817 12.964230 2.164149 3.917162 1.092877 3.441867 2.181382 2.700386 6.790959 7.803262 8.943456 7.230840 9.969100 11.364939 12.390418 13.548499 14.003928 5.011370 0.000000 7.558850 6.086474 6.259870 7.842591 7.568463 4.868662 4.664679 6.302253 6.688359 7.186362 8.964002 6.525777 9.532780 9.723516 3.444202 10.746817 10.914311 11.394093 3.935817 2.171759 3.438565 1.095380 2.181073 5.425401 6.831596 6.960378 7.232104 5.519846 9.176515 9.510265 11.304506 11.586995 12.379780 2.522821 4.349471 0.000000 8.606577 4.783798 5.814287 9.393236 9.248115 6.069528 5.364236 7.498295 8.205133 8.452782 10.605586 8.057540 11.036370 11.543763 3.929990 12.322922 12.774467 13.143995 3.447563 3.438627 2.174086 2.182159 1.094798 4.688615 7.715102 8.205638 8.927086 7.134253 10.490960 11.401138 12.775112 13.542386 14.155472 4.356037 2.514952 2.514715 0.000000 7.295592 0.994846 2.375455 8.781241 8.944989 5.968049 4.741974 6.604420 7.824251 7.477865 10.040640 8.006607 10.251804 11.232011 4.470423 11.607807 12.473459 12.655659 3.251788 5.700320 3.725895 5.972405 5.133905 1.965338 5.997131 7.562092 9.095190 7.727736 9.478508 11.258138 11.924630 13.391703 13.689839 6.619593 3.296816 7.046922 5.753404 0.000000 C17H14N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:12,18,16,17,23,22,13,14,21,20,9,11,19,15,8,10,24,7,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,19.2,20.2,22.1,24.1/rA:38O1OO1NN2N2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s5s8;s1s4s8;s4;s9;s11;s11;s7;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s2s3s19;s8;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5550757 0.0956198 0.0913970 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= 14878 NPrTT= 77574 LenC2= 11905 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.82D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.97704518270 -1098.98158958151 -0.004544398806 -1097.72326207827 1.258327503239 -1099.08784244621 -1.364580367939 -1099.24626917663 -0.158426730427 -1099.26426538233 -0.017996205701 -1099.36806232981 -0.103796947473 -1099.42296983015 -0.054907500345 -1099.42494014992 -0.001970319764 -1099.42590239549 -0.000962245573 -1099.42597267354 -0.000070278052 -1099.42597708410 -0.000004410557 -1099.42607554651 -0.000098462412 -1099.42607550987 0.000000036644 -1099.42607487536 0.000000634509 -1099.42608020951 -0.000005334153 -1099.42608084984 -0.000000640331 -1099.42608087308 -0.000000023238 -1099.42608087356 -0.000000000478 -1099.42608087365 -0.000000000098 -1099.42608087375 -0.000000000090 -1099.42608087 21 1.094334215819e+03 -6.243315878776e+03 2.210229857236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.08D+03 1.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.80D+02 3.86D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.06D+00 7.50D-02. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 8.36D-04 2.48D-03. 100 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.83D-07 2.83D-05. 23 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.63D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.62D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 582 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.765 4.216 201.541 -0.373 -3.381 151.744 714.301 -13.155 422.322 -2.889 -7.652 278.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4638.400S 2017-07-30T11:26:29.000+02:00 -18.81448 -18.77204 -18.76303 -14.08315 -14.06721 -14.06555 -14.05753 -10.04538 -10.02161 -9.97258 -9.96691 -9.96149 -9.95562 -9.95085 -9.93698 -9.93451 -9.93417 -9.93346 -9.91863 -9.90644 -9.90516 -9.90396 -9.90289 -9.90175 -1.02032 -0.99193 -0.96832 -0.94760 -0.94006 -0.82139 -0.81165 -0.76548 -0.75643 -0.72243 -0.70415 -0.69516 -0.67597 -0.66230 -0.63474 -0.60892 -0.58556 -0.56219 -0.56092 -0.53376 -0.52427 -0.50681 -0.49500 -0.48008 -0.47450 -0.44732 -0.44256 -0.43478 -0.41935 -0.41305 -0.41064 -0.40774 -0.40602 -0.40042 -0.39320 -0.39113 -0.38860 -0.38037 -0.37294 -0.36971 -0.36495 -0.35706 -0.34439 -0.33653 -0.33325 -0.33037 -0.32389 -0.32040 -0.31760 -0.30339 -0.28061 -0.27021 -0.25696 -0.25692 -0.25040 -0.24025 -0.22522 -0.21876 -0.19874 -0.19557 -0.12971 -0.09263 -0.08650 -0.05354 -0.04223 -0.03511 -0.01575 0.00234 0.03591 0.05788 0.07894 0.08588 0.09185 0.09542 0.10428 0.10864 0.11730 0.11868 0.12368 0.12944 0.13640 0.13699 0.14446 0.14529 0.15357 0.15868 0.16082 0.16577 0.16968 0.18322 0.19041 0.19513 0.19707 0.20520 0.21193 0.22403 0.23034 0.23415 0.23982 0.24561 0.25025 0.25465 0.25875 0.25926 0.26510 0.27242 0.27903 0.28043 0.28367 0.28822 0.30059 0.31123 0.32014 0.32639 0.33064 0.33453 0.33699 0.34383 0.34710 0.35098 0.35938 0.36154 0.36590 0.37271 0.37519 0.37691 0.38493 0.38861 0.39556 0.39986 0.40277 0.40600 0.40758 0.41328 0.41648 0.41906 0.42778 0.43365 0.43872 0.44139 0.44830 0.46626 0.47234 0.47901 0.48445 0.49080 0.49658 0.49950 0.50344 0.52011 0.55889 0.56825 0.56973 0.58084 0.58255 0.59214 0.59328 0.60459 0.61291 0.61482 0.62332 0.62774 0.63612 0.64508 0.65044 0.65981 0.66439 0.67850 0.69685 0.71675 0.73203 0.74221 0.75959 0.77155 0.78485 0.79749 0.82086 0.82523 0.84383 0.86718 0.88578 0.89018 0.90638 0.91726 0.92865 0.93167 0.95336 0.95848 0.96795 0.97423 0.97560 0.98562 0.99879 1.02462 1.03046 1.05614 1.06541 1.07372 1.09382 1.12234 1.12863 1.13808 1.14687 1.15635 1.20598 1.22569 1.28720 1.28999 1.30209 1.32842 1.36724 1.39845 1.43874 1.44048 1.45466 1.47277 1.50263 1.57776 1.69780 1.70690 22.23938 22.28989 22.41231 22.46731 22.47303 22.55221 22.55552 22.55683 22.56062 22.61702 22.63516 22.63707 22.64810 22.66288 22.68414 22.75066 22.77314 31.39340 31.48543 31.49968 31.53416 41.44840 41.53418 41.54182 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 O O O N N N N 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 -0.197825 -0.441917 -0.207776 -0.280871 -0.029680 -0.046186 -0.048162 -0.448796 0.242290 0.180364 0.425366 -0.763560 -0.348383 -0.388217 0.064602 -0.221134 -0.202697 -0.249294 0.169978 -0.294776 -0.302659 -0.205540 -0.225581 0.109463 0.300477 0.242870 0.252590 0.244751 0.298583 0.277994 0.227426 0.226159 0.228548 0.267235 0.280108 0.238974 0.240162 0.385115 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 O O O N N N N C C C C C C C C C C C C C C C C C -0.197825 -0.056801 -0.207776 -0.280871 -0.029680 -0.046186 -0.048162 -0.148319 0.242290 0.180364 0.425366 -0.023349 -0.049800 -0.110223 0.064602 0.006292 0.023461 -0.020746 0.169978 -0.027541 -0.022552 0.033434 0.014581 0.109463 0.00000 1.19704220e+00 1.50326168e+00 2.16513960e-01 4.10765039e+02 4.21573586e+00 2.01541427e+02 -3.72979305e-01 -3.38097672e+00 1.51744269e+02 -7.2693 -3.8717 -0.6772 -0.0007 -0.0005 0.0005 12.4135 19.7506 27.7842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3740 19.5778 27.7598 45.2372 51.9939 70.4185 91.5739 105.1021 130.1278 137.9873 141.7340 159.7417 216.2166 227.1378 257.0370 262.1963 284.6421 320.0975 338.5508 358.2270 369.8219 375.7696 408.4820 410.2760 444.7371 511.1404 517.6162 525.9193 548.9642 571.8353 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