Gaussian 09 GINC-KIMIK2035 CBGUSER 000296095 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,15,16,17,18,19,20,11,12,13,14,5,6,7,8,9,10,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s5s7;s6s8;s7;s8;s5;s6;s9s15;s10s16;s13;s14;s1s3s19;s2s4s20;s13;s14;s11;s12;s15;s16;s17;s18;s3;s4;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25912.inp" -scrdir="/scratch/" chk=000296095.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 000296095 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 23 23 23 24 24 24 21 22 9 21 31 10 22 32 6 11 15 12 16 9 11 13 10 12 14 17 18 25 26 19 23 20 24 17 27 18 28 29 30 21 33 22 34 35 36 37 38 39 40 1.2161 1.2161 1.4004 1.4393 1.0233 1.4004 1.4393 1.0233 1.4769 1.3885 1.4186 1.3885 1.4186 1.4201 1.4138 1.46 1.4201 1.4138 1.46 1.4231 1.4231 1.0915 1.0915 1.3583 1.4922 1.3583 1.4922 1.3793 1.0918 1.3793 1.0918 1.0886 1.0886 1.4542 1.0913 1.4542 1.0913 1.1005 1.1002 1.1008 1.1005 1.1002 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 21 10 10 22 6 6 11 5 5 12 9 9 11 10 10 12 3 3 7 4 4 8 5 5 7 6 6 8 7 7 19 8 8 20 5 5 17 6 6 18 9 9 15 10 10 16 13 13 21 14 14 22 1 1 3 2 2 4 13 13 13 35 35 36 14 14 14 38 38 39 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 31 31 22 32 32 11 15 15 12 16 16 11 13 13 12 14 14 7 17 17 8 18 18 7 25 25 8 26 26 19 23 23 20 24 24 17 27 27 18 28 28 15 29 29 16 30 30 21 33 33 22 34 34 3 19 19 4 20 20 35 36 37 36 37 37 38 39 40 39 40 40 122.8635 119.5415 117.595 122.8635 119.5415 117.595 120.6404 119.4862 119.8734 120.6405 119.4862 119.8733 118.2102 118.7895 123.0002 118.2102 118.7895 123.0002 119.7366 119.7585 120.5049 119.7366 119.7585 120.5049 121.1876 119.4064 119.4053 121.1877 119.4063 119.4052 120.0793 119.2753 120.6453 120.0794 119.2752 120.6454 120.5306 119.1101 120.3586 120.5305 119.1101 120.3587 119.6928 119.8137 120.4934 119.6928 119.8138 120.4934 123.1632 122.4431 114.3936 123.1631 122.4432 114.3936 116.388 128.245 115.367 116.3881 128.2449 115.367 112.6308 111.5548 111.4748 106.6357 106.5773 107.6459 112.6306 111.5545 111.4751 106.6357 106.5773 107.646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 21 21 31 31 9 9 31 31 22 22 32 32 10 10 32 32 11 11 15 15 6 6 15 15 6 6 11 11 5 5 16 16 5 5 12 12 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 7 7 4 4 8 8 7 7 23 23 7 7 7 19 19 19 8 8 24 24 8 8 8 20 20 20 5 5 27 27 6 6 28 28 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 6 6 6 6 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 17 7 17 1 19 1 19 8 18 8 18 2 20 2 20 12 16 12 16 7 25 7 25 17 27 17 27 8 26 8 26 18 28 18 28 3 17 3 17 5 25 5 25 19 23 19 23 4 18 4 18 6 26 6 26 20 24 20 24 15 29 15 29 16 30 16 30 21 33 21 33 35 36 37 35 36 37 22 34 22 34 38 39 40 38 39 40 9 29 9 29 10 30 10 30 1 3 1 3 2 4 2 4 -0.1064 179.904 179.9416 -0.048 179.8942 -0.1217 -0.1529 179.8312 -0.1064 179.9042 179.9415 -0.0479 179.8943 -0.122 -0.1528 179.8309 -66.5646 113.4996 113.4996 -66.4361 -179.9667 -0.2802 -0.0312 179.6553 -179.8659 -0.1663 0.1978 179.8974 -179.9667 -0.2802 -0.0312 179.6554 -179.8659 -0.1663 0.1978 179.8975 -179.7938 0.1957 0.3225 -179.688 -0.1617 -179.8483 179.7167 0.0302 -0.3126 179.6252 179.8096 -0.2526 -179.7936 0.1957 0.3228 -179.6879 -0.1618 -179.8483 179.7166 0.03 -0.3129 179.625 179.8093 -0.2528 179.9538 -0.0031 -0.0357 -179.9926 179.9536 -0.0034 -0.0357 -179.9927 0.0803 179.9992 -179.8566 0.0623 -179.6189 60.5022 -59.8717 0.3184 -119.5604 120.0656 0.0804 179.9992 -179.8567 0.0622 -179.6138 60.5076 -59.8664 0.3237 -119.5548 120.0711 -0.1627 179.794 -179.8585 0.0982 -0.1627 179.794 -179.8585 0.0982 -179.8844 0.1338 0.1907 -179.7911 -179.8846 0.134 0.1906 -179.7908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12780 LenP2D= 40556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00701 0.00869 0.00870 0.01272 0.01295 0.01358 0.01371 0.01451 0.01455 0.01489 0.01495 0.01632 0.01636 0.01680 0.01681 0.01720 0.01723 0.01803 0.01803 0.01944 0.01946 0.01983 0.01996 0.02040 0.02042 0.02075 0.02087 0.02113 0.02123 0.02165 0.02179 0.02189 0.02204 0.07237 0.07256 0.07257 0.07267 0.15418 0.15951 0.15991 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16068 0.16258 0.21744 0.22407 0.22473 0.23456 0.23474 0.23520 0.23540 0.23851 0.24482 0.24629 0.24813 0.24999 0.25000 0.25000 0.25000 0.25020 0.25235 0.26400 0.32451 0.33209 0.33588 0.33590 0.33624 0.33632 0.33657 0.33750 0.34049 0.34605 0.34627 0.34639 0.34661 0.34702 0.34743 0.34976 0.35063 0.35496 0.35956 0.36550 0.37067 0.37502 0.38870 0.39046 0.39335 0.40180 0.40500 0.42110 0.42539 0.42794 0.43008 0.43816 0.43834 0.44355 0.46234 0.46464 0.46574 0.48324 0.49270 0.51959 0.53268 0.79830 0.97153 RFO step: Lambda=-3.67139913D-06. 1 2 3 0.00212836 0.00000287 0.00000000 0.00000341 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40286 2.40286 2.63582 2.67775 1.93692 2.63582 2.67775 1.93692 2.81358 2.67046 2.69971 2.67046 2.69971 2.71227 2.68475 2.77007 2.71227 2.68475 2.77007 2.68400 2.68400 2.06920 2.06920 2.61141 2.86251 2.61141 2.86251 2.64786 2.07015 2.64786 2.07015 2.07174 2.07174 2.77024 2.06674 2.77024 2.06674 2.08215 2.09117 2.09089 2.08215 2.09117 2.09089 2.18563 2.08820 2.00935 2.18563 2.08820 2.00935 2.11879 2.10758 2.05681 2.11879 2.10758 2.05681 2.06518 2.06793 2.15003 2.06518 2.06793 2.15003 2.07895 2.11054 2.09369 2.07895 2.11054 2.09369 2.13519 2.07641 2.07114 2.13519 2.07641 2.07114 2.08445 2.09281 2.10592 2.08445 2.09281 2.10592 2.11841 2.08620 2.07806 2.11841 2.08620 2.07806 2.09708 2.09001 2.09602 2.09708 2.09001 2.09602 2.15576 2.11859 2.00883 2.15576 2.11859 2.00883 2.10038 2.18920 1.99360 2.10038 2.18920 1.99360 1.93701 1.94241 1.94175 1.88467 1.88494 1.87028 1.93701 1.94241 1.94175 1.88467 1.88494 1.87028 -0.00434 3.13719 3.14025 -0.00141 3.13910 -0.00137 -0.00537 3.13735 -0.00434 3.13719 3.14025 -0.00141 3.13911 -0.00138 -0.00536 3.13734 -0.59630 2.54144 2.54144 -0.60400 3.13217 -0.04181 -0.00568 3.10352 -3.13446 -0.02788 0.00341 3.10999 3.13217 -0.04181 -0.00568 3.10352 -3.13446 -0.02788 0.00341 3.10999 3.14113 -0.00040 0.00935 -3.13218 0.00422 -3.10508 3.13550 0.02620 -0.00887 3.13323 -3.14013 0.00196 3.14113 -0.00040 0.00936 -3.13218 0.00422 -3.10508 3.13550 0.02620 -0.00887 3.13323 -3.14013 0.00196 3.13992 0.01098 -0.00174 -3.13068 3.13991 0.01098 -0.00174 -3.13067 0.00321 -3.13988 -3.13889 0.00121 -3.13889 1.04486 -1.03956 0.00321 -2.09623 2.10254 0.00321 -3.13988 -3.13889 0.00120 -3.13888 1.04486 -1.03955 0.00322 -2.09622 2.10255 0.00021 3.12910 -3.10653 0.02236 0.00021 3.12910 -3.10653 0.02236 -3.13850 0.00190 0.00450 -3.13828 -3.13851 0.00191 0.00450 -3.13827 -0.00082 -0.00082 -0.00016 0.00004 0.00001 -0.00016 0.00004 0.00001 0.00032 0.00005 0.00008 0.00005 0.00008 -0.00011 0.00006 0.00003 -0.00011 0.00006 0.00003 0.00004 0.00004 -0.00013 -0.00013 0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00006 -0.00001 -0.00006 0.00001 0.00001 0.00006 0.00004 0.00006 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00019 -0.00001 -0.00018 0.00019 -0.00001 -0.00018 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00010 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00009 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00008 0.00009 -0.00018 0.00008 0.00009 -0.00018 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00007 -0.00005 0.00007 -0.00005 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0.00001 0.00001 0.00005 0.00001 0.00001 0.00045 -0.00003 -0.00042 0.00045 -0.00003 -0.00042 0.00046 -0.00021 -0.00025 0.00046 -0.00021 -0.00025 0.00004 -0.00028 0.00023 0.00004 -0.00028 0.00023 0.00030 -0.00007 -0.00022 0.00030 -0.00007 -0.00022 0.00021 -0.00015 -0.00006 0.00021 -0.00015 -0.00006 -0.00025 0.00048 -0.00022 -0.00025 0.00048 -0.00022 0.00007 -0.00029 0.00026 0.00007 -0.00029 0.00026 0.00014 -0.00017 0.00004 0.00014 -0.00017 0.00004 0.00057 -0.00031 -0.00026 0.00057 -0.00031 -0.00026 0.00036 0.00044 -0.00079 0.00036 0.00044 -0.00079 -0.00023 0.00023 -0.00001 -0.00003 -0.00002 0.00005 -0.00023 0.00023 -0.00001 -0.00003 -0.00002 0.00005 0.00145 0.00140 0.00075 0.00071 0.00446 -0.00332 0.00512 -0.00266 0.00144 0.00139 0.00075 0.00070 0.00443 -0.00330 0.00509 -0.00264 0.00180 0.00285 0.00285 0.00390 0.00056 0.00059 -0.00046 -0.00044 -0.00057 0.00054 0.00045 0.00156 0.00056 0.00059 -0.00046 -0.00044 -0.00057 0.00054 0.00045 0.00156 -0.00031 -0.00027 0.00063 0.00068 0.00038 0.00036 -0.00062 -0.00064 -0.00051 -0.00058 0.00049 0.00042 -0.00032 -0.00027 0.00063 0.00067 0.00038 0.00036 -0.00061 -0.00064 -0.00050 -0.00057 0.00049 0.00042 0.00031 -0.00041 0.00026 -0.00046 0.00031 -0.00041 0.00026 -0.00046 -0.00161 -0.00065 -0.00154 -0.00058 -0.00014 -0.00011 -0.00033 -0.00022 -0.00019 -0.00040 -0.00160 -0.00064 -0.00153 -0.00057 -0.00015 -0.00012 -0.00033 -0.00022 -0.00019 -0.00040 -0.00036 0.00037 -0.00145 -0.00073 -0.00036 0.00037 -0.00145 -0.00073 -0.00485 0.00338 -0.00576 0.00248 -0.00483 0.00337 -0.00573 0.00246 -0.00149 -0.00149 -0.00024 0.00082 -0.00008 -0.00024 0.00082 -0.00008 0.00041 0.00001 0.00027 0.00001 0.00027 -0.00047 0.00016 0.00016 -0.00047 0.00016 0.00016 0.00026 0.00026 -0.00034 -0.00034 -0.00012 -0.00029 -0.00012 -0.00029 -0.00021 -0.00014 -0.00021 -0.00014 -0.00001 -0.00001 0.00018 0.00010 0.00018 0.00010 0.00006 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 0.00016 -0.00011 -0.00005 0.00016 -0.00011 -0.00005 0.00077 0.00002 -0.00079 0.00077 0.00002 -0.00079 0.00013 -0.00034 0.00020 0.00013 -0.00034 0.00020 0.00048 -0.00011 -0.00037 0.00048 -0.00011 -0.00037 0.00047 0.00015 -0.00065 0.00047 0.00015 -0.00065 -0.00004 0.00015 -0.00011 -0.00004 0.00015 -0.00011 0.00038 -0.00013 -0.00024 0.00038 -0.00013 -0.00024 0.00017 -0.00027 0.00011 0.00017 -0.00027 0.00011 0.00062 -0.00002 -0.00059 0.00062 -0.00002 -0.00059 0.00023 0.00064 -0.00089 0.00023 0.00064 -0.00089 0.00015 0.00035 0.00010 -0.00037 -0.00039 0.00012 0.00015 0.00035 0.00010 -0.00037 -0.00039 0.00012 0.00144 0.00134 0.00076 0.00066 0.00454 -0.00345 0.00519 -0.00279 0.00144 0.00133 0.00076 0.00065 0.00451 -0.00343 0.00516 -0.00278 0.00058 0.00168 0.00168 0.00277 0.00072 -0.00026 -0.00035 -0.00132 -0.00050 -0.00031 0.00056 0.00075 0.00072 -0.00026 -0.00035 -0.00132 -0.00050 -0.00031 0.00056 0.00075 -0.00011 0.00000 0.00080 0.00091 0.00008 0.00104 -0.00088 0.00008 -0.00072 -0.00068 0.00024 0.00028 -0.00011 0.00000 0.00080 0.00090 0.00008 0.00103 -0.00088 0.00008 -0.00071 -0.00068 0.00024 0.00028 0.00032 -0.00039 0.00021 -0.00050 0.00032 -0.00039 0.00021 -0.00050 -0.00154 -0.00061 -0.00157 -0.00065 -0.00030 -0.00017 -0.00062 -0.00027 -0.00013 -0.00059 -0.00153 -0.00061 -0.00156 -0.00064 -0.00030 -0.00017 -0.00062 -0.00027 -0.00014 -0.00059 -0.00050 0.00021 -0.00069 0.00002 -0.00050 0.00021 -0.00069 0.00002 -0.00498 0.00347 -0.00586 0.00260 -0.00496 0.00346 -0.00583 0.00259 2.40137 2.40137 2.63558 2.67857 1.93684 2.63558 2.67857 1.93684 2.81399 2.67047 2.69999 2.67047 2.69999 2.71179 2.68491 2.77023 2.71179 2.68491 2.77023 2.68427 2.68427 2.06886 2.06886 2.61129 2.86221 2.61129 2.86221 2.64766 2.07001 2.64766 2.07001 2.07173 2.07173 2.77042 2.06684 2.77042 2.06684 2.08221 2.09114 2.09087 2.08221 2.09114 2.09087 2.18579 2.08809 2.00930 2.18579 2.08809 2.00930 2.11956 2.10760 2.05602 2.11956 2.10760 2.05602 2.06531 2.06758 2.15024 2.06531 2.06758 2.15024 2.07943 2.11043 2.09333 2.07943 2.11043 2.09333 2.13567 2.07655 2.07050 2.13567 2.07655 2.07050 2.08442 2.09296 2.10581 2.08442 2.09296 2.10581 2.11878 2.08607 2.07782 2.11878 2.08607 2.07782 2.09725 2.08974 2.09613 2.09725 2.08974 2.09613 2.15638 2.11857 2.00824 2.15638 2.11857 2.00824 2.10061 2.18984 1.99272 2.10061 2.18984 1.99272 1.93716 1.94276 1.94185 1.88430 1.88455 1.87040 1.93716 1.94276 1.94185 1.88430 1.88455 1.87040 -0.00290 3.13853 3.14101 -0.00075 -3.13955 -0.00482 -0.00018 3.13455 -0.00290 3.13852 3.14101 -0.00075 -3.13956 -0.00481 -0.00020 3.13456 -0.59572 2.54312 2.54312 -0.60123 3.13288 -0.04207 -0.00603 3.10220 -3.13496 -0.02819 0.00398 3.11074 3.13288 -0.04207 -0.00603 3.10220 -3.13496 -0.02819 0.00398 3.11074 3.14102 -0.00040 0.01016 -3.13127 0.00430 -3.10404 3.13462 0.02628 -0.00958 3.13255 -3.13989 0.00224 3.14102 -0.00040 0.01016 -3.13127 0.00430 -3.10404 3.13462 0.02628 -0.00958 3.13255 -3.13989 0.00224 3.14023 0.01059 -0.00153 -3.13117 3.14023 0.01059 -0.00153 -3.13117 0.00167 -3.14050 -3.14046 0.00056 -3.13919 1.04469 -1.04018 0.00294 -2.09636 2.10195 0.00168 -3.14049 -3.14046 0.00056 -3.13919 1.04469 -1.04018 0.00295 -2.09636 2.10196 -0.00030 3.12931 -3.10722 0.02238 -0.00030 3.12931 -3.10722 0.02238 3.13970 0.00538 -0.00135 -3.13568 3.13972 0.00537 -0.00133 -3.13568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000098 0.006818 0.002128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.263481e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 23 23 23 24 24 24 21 22 9 21 31 10 22 32 6 11 15 12 16 9 11 13 10 12 14 17 18 25 26 19 23 20 24 17 27 18 28 29 30 21 33 22 34 35 36 37 38 39 40 1.2715 1.2715 1.3948 1.417 1.025 1.3948 1.417 1.025 1.4889 1.4131 1.4286 1.4131 1.4286 1.4353 1.4207 1.4659 1.4353 1.4207 1.4659 1.4203 1.4203 1.095 1.095 1.3819 1.5148 1.3819 1.5148 1.4012 1.0955 1.4012 1.0955 1.0963 1.0963 1.4659 1.0937 1.4659 1.0937 1.1018 1.1066 1.1065 1.1018 1.1066 1.1065 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 21 10 10 22 6 6 11 5 5 12 9 9 11 10 10 12 3 3 7 4 4 8 5 5 7 6 6 8 7 7 19 8 8 20 5 5 17 6 6 18 9 9 15 10 10 16 13 13 21 14 14 22 1 1 3 2 2 4 13 13 13 35 35 36 14 14 14 38 38 39 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 31 31 22 32 32 11 15 15 12 16 16 11 13 13 12 14 14 7 17 17 8 18 18 7 25 25 8 26 26 19 23 23 20 24 24 17 27 27 18 28 28 15 29 29 16 30 30 21 33 33 22 34 34 3 19 19 4 20 20 35 36 37 36 37 37 38 39 40 39 40 40 125.2276 119.6448 115.1274 125.2276 119.6448 115.1274 121.3976 120.7555 117.8465 121.3976 120.7555 117.8465 118.326 118.4836 123.1879 118.326 118.4836 123.1879 119.1151 120.925 119.9598 119.1151 120.925 119.9598 122.3375 118.9694 118.6678 122.3375 118.9694 118.6678 119.4304 119.9093 120.6603 119.4304 119.9093 120.6603 121.3757 119.5303 119.0642 121.3757 119.5303 119.0642 120.1539 119.7488 120.0933 120.1539 119.7488 120.0933 123.516 121.3865 115.0975 123.516 121.3865 115.0975 120.343 125.4319 114.2251 120.343 125.4319 114.2251 110.9825 111.2919 111.2542 107.9837 107.9989 107.159 110.9825 111.2918 111.2542 107.9836 107.9989 107.159 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 31 31 9 9 31 31 22 22 32 32 10 10 32 32 11 11 15 15 6 6 15 15 6 6 11 11 5 5 16 16 5 5 12 12 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 7 7 4 4 8 8 7 7 23 23 7 7 7 19 19 19 8 8 24 24 8 8 8 20 20 20 5 5 27 27 6 6 28 28 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 6 6 6 6 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 17 7 17 1 19 1 19 8 18 8 18 2 20 2 20 12 16 12 16 7 25 7 25 17 27 17 27 8 26 8 26 18 28 18 28 3 17 3 17 5 25 5 25 19 23 19 23 4 18 4 18 6 26 6 26 20 24 20 24 15 29 15 29 16 30 16 30 21 33 21 33 35 36 37 35 36 37 22 34 22 34 38 39 40 38 39 40 9 29 9 29 10 30 10 30 1 3 1 3 2 4 2 -0.2486 179.7478 179.923 -0.0805 -180.1428 -0.0785 -0.3076 179.7567 -0.2485 179.748 179.923 -0.0805 -180.1424 -0.0789 -0.307 179.7565 -34.1655 145.6139 145.6139 -34.6067 179.46 -2.3957 -0.3256 177.8187 -179.5914 -1.5976 0.1956 178.1895 179.46 -2.3957 -0.3256 177.8187 -179.5914 -1.5976 0.1956 178.1895 179.9735 -0.023 0.5359 -179.4606 0.2417 -177.9079 179.651 1.5014 -0.508 179.5208 -179.9164 0.1124 179.9736 -0.023 0.5361 -179.4604 0.2417 -177.9079 179.6509 1.5013 -0.5081 179.5206 -179.9164 0.1123 179.9039 0.6291 -0.0997 -179.3745 179.9038 0.6291 -0.0997 -179.3745 0.1838 -179.9019 -179.8451 0.0691 -179.8453 59.8658 -59.5624 0.1838 -120.105 120.4667 0.1837 -179.9021 -179.8453 0.069 -179.8448 59.8663 -59.562 0.1843 -120.1046 120.4671 0.0118 179.2841 -177.9912 1.2811 0.0118 179.2841 -177.9912 1.2811 180.1772 0.1091 0.2581 -179.8101 180.1767 0.1095 0.2576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 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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|39 H 1S|2S|40 H 1S|2S 1.13241 0.85927 0.96854 0.83660 1.08027 1.22744 1.11091 0.21778 0.41440 0.37911 1.13241 0.85927 0.96854 0.83660 1.08027 1.22743 1.11092 0.21778 0.41440 0.37911 1.15920 0.83103 0.82796 0.76501 0.97625 1.03485 1.09421 0.08468 0.28923 0.38708 1.15920 0.83103 0.82796 0.76501 0.97625 1.03485 1.09420 0.08468 0.28924 0.38707 1.17427 0.81379 0.74799 0.45014 0.91532 0.88734 0.83183 -0.11350 -0.08260 0.07103 1.17427 0.81379 0.74799 0.45014 0.91532 0.88734 0.83184 -0.11349 -0.08258 0.07101 1.17424 0.81379 0.74668 0.46088 0.92640 0.87532 0.84471 -0.09778 -0.05352 0.07923 1.17424 0.81379 0.74668 0.46088 0.92640 0.87532 0.84471 -0.09778 -0.05350 0.07921 1.17435 0.81384 0.76224 0.35250 0.83454 0.90826 0.83963 -0.02387 -0.02742 0.08086 1.17435 0.81384 0.76224 0.35250 0.83454 0.90825 0.83963 -0.02387 -0.02741 0.08085 1.17432 0.81380 0.74692 0.60001 0.92103 0.89095 0.82524 0.12408 0.22500 0.24176 1.17432 0.81380 0.74692 0.60001 0.92103 0.89094 0.82525 0.12408 0.22500 0.24176 1.17441 0.81385 0.76407 0.34079 0.93736 0.85443 0.79043 -0.11049 -0.05637 0.09044 1.17441 0.81385 0.76407 0.34079 0.93736 0.85443 0.79044 -0.11049 -0.05635 0.09042 1.17438 0.81394 0.75345 0.55546 0.93222 0.88059 0.80996 0.09992 0.17957 0.18809 1.17438 0.81394 0.75345 0.55546 0.93222 0.88059 0.80997 0.09992 0.17958 0.18809 1.17430 0.81406 0.74642 0.53107 0.92767 0.88076 0.83975 0.11736 0.15740 0.21958 1.17430 0.81406 0.74642 0.53107 0.92767 0.88076 0.83975 0.11736 0.15741 0.21957 1.17431 0.81398 0.74912 0.56711 0.93954 0.87974 0.83052 0.06115 0.24077 0.23040 1.17431 0.81398 0.74912 0.56711 0.93954 0.87973 0.83053 0.06115 0.24077 0.23040 1.17448 0.81398 0.79436 0.19974 0.86310 0.84568 0.81314 0.06610 0.18517 0.17111 1.17448 0.81398 0.79436 0.19974 0.86310 0.84568 0.81314 0.06610 0.18517 0.17111 1.17414 0.81427 0.72284 0.73456 0.93821 0.90230 0.91337 0.25203 0.18786 0.19431 1.17414 0.81427 0.72284 0.73456 0.93821 0.90230 0.91337 0.25203 0.18786 0.19431 0.51772 0.21723 0.51772 0.21723 0.51628 0.22919 0.51629 0.22918 0.51747 0.24432 0.51747 0.24432 0.48924 0.18595 0.48924 0.18595 0.51192 0.23338 0.51192 0.23338 0.51103 0.24588 0.50949 0.25125 0.50901 0.24852 0.51103 0.24589 0.50949 0.25125 0.50901 0.24852 0.0000 -0.3703 0.0000 0.3703 -220.6608 -119.4086 -133.5144 -0.0006 -7.8508 -0.0003 -62.7995 38.4527 24.3469 -0.0006 -7.8508 -0.0003 -0.0026 -33.8925 -0.0031 -0.0034 -39.1669 -0.0017 0.0020 -17.6649 -0.0017 -62.4841 -19395.1615 -1471.9377 -743.9009 -0.0741 -761.7578 -0.0232 0.0101 -154.2255 0.0040 -2119.3932 -2254.5488 -330.5875 -0.0076 -41.6469 -0.0104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,15,16,17,18,19,20,11,12,13,14,5,6,7,8,9,10,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s5s7;s6s8;s7;s8;s5;s6;s9s15;s10s16;s13;s14;s1s3s19;s2s4s20;s13;s14;s11;s12;s15;s16;s17;s18;s3;s4;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.167899 0.000000 2.333482 12.121092 0.000000 12.121092 2.333482 9.995292 0.000000 6.418837 7.891837 4.253233 5.742083 0.000000 7.891837 6.418837 5.742083 4.253233 1.488884 0.000000 4.182464 10.000619 2.440012 7.993866 2.482580 3.847348 0.000000 10.000619 4.182464 7.993867 2.440012 3.847348 2.482580 5.844411 0.000000 3.633873 10.732939 1.394816 8.600494 2.858470 4.347305 1.435269 6.620819 0.000000 10.732939 3.633873 8.600494 1.394816 4.347305 2.858470 6.620819 1.435269 7.205691 0.000000 5.601084 8.583338 3.724244 6.589559 1.413145 2.531013 1.420707 4.438158 2.452235 5.226646 0.000000 8.583338 5.601084 6.589559 3.724244 2.531013 1.413145 4.438158 1.420707 5.226646 2.452235 3.044922 0.000000 3.685944 10.892567 2.813909 9.025221 3.838527 5.069757 1.465857 6.775193 2.493083 7.695993 2.539107 5.411532 0.000000 10.892566 3.685944 9.025222 2.813909 5.069757 3.838527 6.775193 1.465857 7.695993 2.493083 5.411532 2.539107 7.506679 0.000000 6.044011 8.826639 3.724269 6.588128 1.428626 2.536376 2.841108 4.967581 2.445404 5.222156 2.433923 3.760631 4.306277 6.262751 0.000000 8.826639 6.044011 6.588128 3.724269 2.536376 1.428626 4.967581 2.841108 5.222156 2.445404 3.760631 2.433923 6.262752 4.306277 3.039069 0.000000 4.781011 10.192994 2.449290 7.971309 2.467538 3.827933 2.472519 6.241748 1.420314 6.595489 2.818743 4.944067 3.798848 7.464275 1.401189 4.414089 0.000000 10.192994 4.781011 7.971309 2.449290 3.827933 2.467538 6.241748 2.472519 6.595489 1.420314 4.944067 2.818743 7.464276 3.798848 4.414089 1.401189 5.801596 0.000000 2.434557 12.249038 2.421072 10.343707 4.941773 6.284836 2.459487 8.110386 2.829981 8.995248 3.776971 6.725722 1.381901 8.860530 5.103660 7.410263 4.250272 8.675952 0.000000 12.249037 2.434557 10.343707 2.421072 6.284836 4.941773 8.110386 2.459487 8.995248 2.829981 6.725722 3.776971 8.860530 1.381901 7.410262 5.103660 8.675952 4.250273 10.221140 0.000000 1.271539 12.903936 1.417005 10.869577 5.194326 6.654877 2.912136 8.738183 2.496710 9.484704 4.331791 7.322726 2.509145 9.633945 4.941534 7.632763 3.781651 8.983159 1.465946 10.987056 0.000000 12.903936 1.271539 10.869577 1.417005 6.654877 5.194326 8.738183 2.912136 9.484704 2.496710 7.322725 4.331791 9.633944 2.509145 7.632764 4.941534 8.983159 3.781651 10.987055 1.465946 11.640024 0.000000 4.952310 10.487718 4.328677 8.836288 4.414206 5.324188 2.580237 6.540554 3.882152 7.605999 3.001407 5.313988 1.514773 7.029059 5.255214 6.597130 5.052480 7.619279 2.517756 8.351484 3.893697 9.259544 0.000000 10.487718 4.952310 8.836288 4.328677 5.324188 4.414205 6.540555 2.580237 7.605999 3.882152 5.313989 3.001407 7.029060 1.514773 6.597130 5.255214 7.619278 5.052479 8.351484 2.517756 9.259546 3.893697 6.368029 0.000000 6.241177 8.141276 4.604899 6.317244 2.166758 2.737490 2.170240 4.069361 3.441871 5.032792 1.094972 2.778231 2.761377 4.838764 3.427551 4.038852 3.913314 5.011198 4.131125 6.161498 4.977317 6.888646 2.621434 4.593956 0.000000 8.141275 6.241177 6.317244 4.604899 2.737490 2.166758 4.069361 2.170240 5.032792 3.441871 2.778231 1.094972 4.838763 2.761377 4.038852 3.427551 5.011198 3.913314 6.161497 4.131125 6.888647 4.977318 4.593954 2.621433 2.311025 0.000000 6.936591 8.590848 4.603438 6.317978 2.187188 2.749554 3.936209 5.036774 3.432382 5.027987 3.429345 4.040758 5.401250 6.400492 1.095476 2.772091 2.157485 4.049485 6.168065 7.420584 5.901695 7.461543 6.326758 6.933734 4.337025 4.528223 0.000000 8.590848 6.936591 6.317978 4.603438 2.749554 2.187188 5.036774 3.936209 5.027987 3.432382 4.040758 3.429345 6.400492 5.401250 2.772091 1.095476 4.049485 2.157485 7.420584 6.168064 7.461542 5.901695 6.933735 6.326758 4.528224 4.337025 2.300239 0.000000 4.886216 10.948673 2.692293 8.695461 3.458703 4.704568 3.465169 7.120302 2.182769 7.351728 3.915021 5.882348 4.674180 8.380151 2.169268 5.083264 1.096317 6.442901 4.884958 9.548695 4.109180 9.770176 6.021981 8.595021 5.009627 6.010756 2.483172 4.551461 0.000000 10.948673 4.886215 8.695461 2.692293 4.704568 3.458703 7.120302 3.465169 7.351728 2.182769 5.882348 3.915021 8.380152 4.674180 5.083264 2.169268 6.442901 1.096317 9.548695 4.884958 9.770176 4.109180 8.595022 6.021981 6.010756 5.009627 4.551461 2.483172 6.962131 0.000000 2.500341 12.722660 1.024972 10.543825 4.848358 6.317015 3.370547 8.651299 2.100083 9.154130 4.547796 7.271373 3.838441 9.746983 4.044573 7.020438 2.652023 8.416561 3.339211 11.038931 2.071698 11.486640 5.353161 9.636026 5.501009 7.082444 4.747680 6.624498 2.456699 9.059480 0.000000 12.722660 2.500341 10.543825 1.024972 6.317015 4.848358 8.651299 3.370547 9.154130 2.100083 7.271373 4.547796 9.746983 3.838441 7.020438 4.044573 8.416561 2.652023 11.038931 3.339211 11.486640 2.071698 9.636027 5.353161 7.082444 5.501009 6.624498 4.747680 9.059480 2.456699 11.029958 0.000000 2.667388 12.996972 3.393656 11.176006 5.939031 7.223639 3.467550 8.903085 3.922475 9.855279 4.693524 7.551264 2.163334 9.545368 6.182301 8.385714 5.342557 9.613378 1.093673 10.902517 2.169148 11.742919 2.748879 8.916347 4.875810 6.906957 7.253041 8.437718 5.950144 10.506894 4.217633 11.904496 0.000000 12.996972 2.667388 11.176006 3.393656 7.223639 5.939031 8.903086 3.467550 9.855279 3.922476 7.551264 4.693524 9.545368 2.163334 8.385713 6.182301 9.613378 5.342558 10.902518 1.093673 11.742920 2.169148 8.916347 2.748879 6.906958 4.875810 8.437717 7.253041 10.506893 5.950144 11.904496 4.217633 11.518126 0.000000 4.938181 11.430605 4.833931 9.857925 5.500354 6.424631 3.501149 7.559604 4.661568 8.656861 4.087588 6.370933 2.168837 7.951463 6.273934 7.693024 5.938429 8.703983 2.618906 9.254781 4.084787 10.219398 1.101827 7.178575 3.711870 5.604391 7.357861 8.013728 6.841212 9.677359 5.832850 10.672368 2.384045 9.750148 0.000000 5.627984 9.891625 4.843234 8.359968 4.325697 5.063052 2.893359 5.983287 4.241915 7.174054 2.983000 4.808542 2.176338 6.317829 5.299747 6.429265 5.273581 7.353347 3.252210 7.651938 4.544968 8.665939 1.106597 5.509243 2.428106 3.936893 6.322222 6.912052 6.281415 8.387740 5.852044 9.223465 3.518430 8.149679 1.786469 0.000000 5.629677 9.993845 4.839236 8.353581 4.317176 5.058031 2.890636 6.184649 4.235417 7.166748 2.977090 5.053324 2.175755 6.702237 5.288547 6.227742 5.263131 7.175416 3.253739 7.963056 4.544624 8.795614 1.106451 6.174356 2.401114 4.467325 6.318916 6.572244 6.273209 8.111178 5.846723 9.118496 3.522079 8.551874 1.786523 1.780799 0.000000 11.430605 4.938181 9.857925 4.833931 6.424631 5.500354 7.559605 3.501149 8.656861 4.661568 6.370934 4.087587 7.951465 2.168837 7.693023 6.273934 8.703981 5.938429 9.254782 2.618907 10.219400 4.084787 7.178577 1.101827 5.604395 3.711870 8.013725 7.357861 9.677357 6.841212 10.672367 5.832850 9.750149 2.384045 7.901803 6.275766 6.990895 0.000000 9.891631 5.627981 8.359975 4.843234 5.063059 4.325703 5.983294 2.893362 7.174061 4.241917 4.808550 2.983005 6.317835 2.176337 6.429271 5.299752 7.353354 5.273585 7.651945 3.252207 8.665947 4.544965 5.509248 1.106597 3.936901 2.428112 6.912057 6.322227 8.387746 6.281418 9.223472 5.852045 8.149685 3.518426 6.275768 4.693742 5.239264 1.786469 0.000000 9.993838 5.629679 8.353575 4.839236 5.058024 4.317170 6.184643 2.890633 7.166741 4.235415 5.053318 2.977084 6.702230 2.175755 6.227735 5.288541 7.175409 5.263127 7.963050 3.253742 8.795609 4.544627 6.174349 1.106451 4.467320 2.401108 6.572237 6.318910 8.111170 6.273205 9.118489 5.846722 8.551867 3.522082 6.990885 5.239253 6.167052 1.786523 1.780799 0.000000 0.6908120 0.0937894 0.0843945 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12745 LenP2D= 40357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.15D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.95403593896 -1029.79509793594 0.158938003011 -1030.24193045718 -0.446832521236 -1030.32376252348 -0.081832066304 -1030.38859404431 -0.064831520827 -1030.39852217577 -0.009928131456 -1030.39977368429 -0.001251508527 -1030.39988251064 -0.000108826351 -1030.39990476858 -0.000022257939 -1030.39996289327 -0.000058124691 -1030.39996292789 -0.000000034615 -1030.39996314357 -0.000000215678 -1030.39996321840 -0.000000074829 -1030.39996323712 -0.000000018725 -1030.39996323850 -0.000000001383 -1030.39996323861 -0.000000000105 -1030.39996323866 -0.000000000048 -1030.39996324 17 1.026362732813e+03 -6.031816236120e+03 2.158435353001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86461672e-06 -1.45671568e-01 6.03993713e-06 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.079402741 0.002761225 -0.012094105 0.079401140 0.002762783 0.012094012 0.018303356 0.013351726 0.012239086 -0.018303855 0.013350824 -0.012239622 0.007702466 -0.005475429 -0.002338274 -0.007702411 -0.005476374 0.002339249 -0.003735890 0.004631651 0.002086657 0.003736760 0.004631100 -0.002086313 -0.009809313 -0.011750689 -0.009676632 0.009810048 -0.011750191 0.009677793 -0.005006350 0.008430444 0.002326610 0.005004662 0.008431275 -0.002327918 0.013995136 -0.001982921 0.001164069 -0.013994938 -0.001983358 -0.001164709 0.011308116 -0.003555514 0.002526164 -0.011308406 -0.003555006 -0.002526663 -0.014799292 0.002867191 -0.000397318 0.014799014 0.002867280 0.000397033 -0.017253233 0.000147715 -0.002784863 0.017254002 0.000147508 0.002785493 0.059739364 -0.018357617 -0.001907052 -0.059737579 -0.018357951 0.001907275 0.001942991 0.010370335 0.007902148 -0.001941955 0.010371123 -0.007902961 0.001251873 0.000923209 0.001204004 -0.001251659 0.000922731 -0.001203586 0.001544957 -0.001548052 -0.001143647 -0.001545109 -0.001548226 0.001143838 -0.002792191 -0.003394851 -0.002989304 0.002792389 -0.003394885 0.002989671 -0.003359234 0.001721853 0.000581445 0.003359181 0.001721906 -0.000581546 -0.000078310 0.001736906 0.001136006 0.000078337 0.001736854 -0.001136217 -0.003112761 -0.000550480 -0.001031332 0.004152333 0.001136544 -0.001528283 0.003278423 -0.001463352 0.002118262 0.003112019 -0.000550784 0.001031571 -0.004152756 0.001136989 0.001528333 -0.003278585 -0.001463491 -0.002118374 0.079402741 0.014580883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.41579676781 -1030.41942931045 -0.003632542649 -1030.41917216746 0.000257142999 -1030.41944999964 -0.000277832188 -1030.41946277021 -0.000012770562 -1030.41949654398 -0.000033773774 -1030.41949653187 0.000000012106 -1030.41949672026 -0.000000188388 -1030.41949686716 -0.000000146894 -1030.41949689979 -0.000000032635 -1030.41949690174 -0.000000001950 -1030.41949690178 -0.000000000035 -1030.41949690182 -0.000000000049 -1030.41949690 13 1.025341018728e+03 -6.000437167875e+03 2.143140114745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733763 -18.733763 -14.056116 -14.056116 -10.007806 -10.007804 -9.978201 -9.978196 -9.949469 -9.949463 -9.939878 -9.939873 -9.935435 -9.935293 -9.930851 -9.930843 -9.930433 -9.930429 -9.927685 -9.927677 -9.920172 -9.920170 -9.913787 -9.913785 -0.950544 -0.950541 -0.882410 -0.882248 -0.808910 -0.791468 -0.769273 -0.762726 -0.721891 -0.697160 -0.691173 -0.677103 -0.667682 -0.667038 -0.605961 -0.598307 -0.583524 -0.567724 -0.567349 -0.562707 -0.518378 -0.510230 -0.510147 -0.486518 -0.475011 -0.450177 -0.440880 -0.430751 -0.422710 -0.415466 -0.411261 -0.409432 -0.405491 -0.396179 -0.394603 -0.384838 -0.384807 -0.378728 -0.375538 -0.367869 -0.361002 -0.353323 -0.352786 -0.348183 -0.339844 -0.337798 -0.326762 -0.325482 -0.315508 -0.300569 -0.285995 -0.282008 -0.269558 -0.237157 -0.229584 -0.212797 -0.207854 -0.207795 -0.192909 -0.096694 -0.093145 -0.074480 -0.038199 -0.035138 -0.031010 0.024714 0.046667 0.051381 0.052251 0.062706 0.074249 0.084957 0.091112 0.101116 0.102537 0.104249 0.110804 0.119688 0.122894 0.132723 0.139749 0.141462 0.143592 0.145898 0.152506 0.152849 0.154163 0.154766 0.163410 0.176371 0.186677 0.191964 0.192243 0.195117 0.195277 0.220850 0.225875 0.229188 0.235663 0.240764 0.242055 0.250650 0.253800 0.255097 0.259111 0.259703 0.261777 0.270433 0.280773 0.285590 0.288654 0.289257 0.292755 0.304772 0.305370 0.310083 0.311575 0.328143 0.328335 0.332911 0.337265 0.340241 0.356040 0.360653 0.364833 0.370887 0.371537 0.374991 0.376494 0.385812 0.389065 0.393872 0.397162 0.397735 0.402752 0.404464 0.407057 0.412610 0.424308 0.432801 0.439584 0.441071 0.453361 0.454254 0.462433 0.465441 0.471034 0.490278 0.493298 0.496080 0.508038 0.521796 0.531423 0.543925 0.553193 0.566139 0.570289 0.571129 0.587859 0.601014 0.615726 0.619892 0.621480 0.633403 0.633811 0.644934 0.645000 0.671904 0.678063 0.730071 0.730892 0.750709 0.769617 0.773979 0.775813 0.785827 0.801741 0.806427 0.821283 0.841225 0.848196 0.850630 0.859984 0.878769 0.880673 0.899559 0.919198 0.942589 0.950554 0.959363 0.964350 0.974533 0.983948 0.997569 1.000589 1.014277 1.049182 1.057352 1.060580 1.060876 1.069439 1.076685 1.094297 1.113423 1.130869 1.133675 1.150332 1.169878 1.180042 1.191058 1.192840 1.226598 1.288119 1.293621 1.323593 1.335613 1.370851 1.372446 1.403268 1.423368 1.438328 1.442897 1.712952 1.714419 22.248052 22.374312 22.459398 22.483174 22.511912 22.523429 22.562354 22.596067 22.601681 22.607714 22.609173 22.639989 22.657947 22.689204 22.715342 22.717521 22.730537 22.749357 22.769666 22.794502 31.479732 31.483420 41.572855 41.573561 29.117702 29.117711 22.043861 22.043926 15.957097 15.957328 15.954064 15.954631 15.955045 15.955751 15.952382 15.952907 15.954241 15.952646 15.953371 15.954260 15.954390 15.954852 15.952210 15.953177 15.953022 15.953273 15.955387 15.955559 2.350846 2.350867 2.125059 2.130136 1.567065 1.618913 1.543342 1.540293 1.714219 1.621426 1.655953 1.828118 1.438358 1.440560 1.679497 1.493731 1.550922 1.557734 1.512280 1.778628 1.201440 1.330350 1.546203 1.538769 1.529126 1.444904 1.356269 1.414113 1.365162 1.232079 1.045821 1.036002 1.236919 1.378618 1.396904 1.089013 1.089580 1.668056 1.558167 1.501027 1.274548 1.367768 1.196422 1.984325 1.226658 1.955039 1.547758 1.627043 1.476975 1.423804 1.284400 1.180365 1.413954 1.288144 1.274121 1.759034 2.390560 2.389607 1.744719 1.548934 1.570293 1.587787 1.625052 1.614465 1.741706 1.871836 1.829426 1.335027 1.275940 1.185218 1.134277 1.277295 1.288354 1.901554 1.173910 1.091845 1.333495 1.592800 1.343395 1.058804 1.367437 1.736250 1.343150 1.409943 1.079345 1.344651 2.041428 1.366365 1.311606 1.879855 1.167041 1.578027 1.241244 1.413174 1.134925 1.234403 1.215865 1.295443 1.767443 1.327631 1.523086 1.362611 1.528052 1.347373 1.915607 1.780527 1.840971 1.333170 1.597441 1.639693 1.725335 1.649444 1.352582 1.633326 1.669444 2.019230 1.830934 1.697912 1.676061 2.125647 1.601035 1.943993 1.739064 1.580374 1.830417 2.503040 2.157886 1.716372 2.160467 1.675787 1.778808 2.213296 1.753949 1.906280 1.890827 1.727951 1.552440 1.900560 1.537999 1.913412 2.064070 1.848098 1.784625 2.237932 2.205697 2.639574 2.165521 1.899227 2.195789 2.247712 2.688539 2.982968 1.975594 1.798972 1.728361 2.724258 2.455664 2.451759 2.094148 3.118736 2.741425 2.830937 2.498055 2.122175 2.021549 2.886128 2.743450 2.345851 2.503850 2.398137 2.397433 2.323116 2.317563 2.657445 2.552884 2.246484 2.552918 2.375573 2.867572 2.741042 2.464034 2.469615 2.573754 2.663082 2.718424 2.783067 2.713905 2.870181 2.896943 2.926744 2.967569 2.793715 2.825435 3.013398 2.892051 2.916513 2.892907 2.536085 2.560965 2.838865 2.786855 2.728258 2.881463 2.851316 2.757523 2.833804 2.939517 3.081847 2.911248 2.623120 2.666888 3.037151 2.774000 2.830982 2.811456 2.867854 2.778796 2.765898 3.781978 3.258110 3.470694 3.013940 5.215115 5.212019 57.411034 57.409869 57.408946 57.406578 57.404765 57.403913 57.412046 57.406218 57.400657 57.394778 57.391720 57.407873 57.404841 57.400655 57.403080 57.399162 57.393630 57.391362 57.384535 57.380569 80.073689 80.073233 105.842758 105.842698 1.025341018728D+03 PT2866.300S 2018-04-17T22:16:27.000+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 39 40 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226736 -0.226737 -0.449497 -0.449496 0.304382 0.304381 0.230056 0.230058 0.285063 0.285063 -0.563106 -0.563105 0.401070 0.401070 -0.387577 -0.387577 -0.408367 -0.408367 -0.486637 -0.486638 0.073139 0.073138 -0.833897 -0.833898 0.265049 0.265049 0.254530 0.254530 0.238208 0.238208 0.324816 0.324816 0.254696 0.254696 0.243085 0.239253 0.242472 0.243085 0.239255 0.242470 0.00000 -10.00780 -9.97820 -9.97820 -9.94947 -9.94946 -9.93988 -9.93987 -9.93544 -9.93529 -9.93085 -9.93084 -9.93043 -9.93043 -9.92769 -9.92768 -9.92017 -9.92017 -9.91379 -9.91379 -0.95054 -0.95054 -0.88241 -0.88225 -0.80891 -0.79147 -0.76927 -0.76273 -0.72189 -0.69716 -0.69117 -0.67710 -0.66768 -0.66704 -0.60596 -0.59831 -0.58352 -0.56772 -0.56735 -0.56271 -0.51838 -0.51023 -0.51015 -0.48652 -0.47501 -0.45018 -0.44088 -0.43075 -0.42271 -0.41547 -0.41126 -0.40943 -0.40549 -0.39618 -0.39460 -0.38484 -0.38481 -0.37873 -0.37554 -0.36787 -0.36100 -0.35332 -0.35279 -0.34818 -0.33984 -0.33780 -0.32676 -0.32548 -0.31551 -0.30057 -0.28600 -0.28201 -0.26956 -0.23716 -0.22958 -0.21280 -0.20785 -0.20780 -0.19291 -0.09669 -0.09315 -0.07448 -0.03820 -0.03514 -0.03101 0.02471 0.04667 0.05138 0.05225 0.06271 0.07425 0.08496 0.09111 0.10112 0.10254 0.10425 0.11080 0.11969 0.12289 0.13272 0.13975 0.14146 0.14359 0.14590 0.15251 0.15285 0.15416 0.15477 0.16341 0.17637 0.18668 0.19196 0.19224 0.19512 0.19528 0.22085 0.22588 0.22919 0.23566 0.24076 0.24206 0.25065 0.25380 0.25510 0.25911 0.25970 0.26178 0.27043 0.28077 0.28559 0.28865 0.28926 0.29276 0.30477 0.30537 0.31008 0.31157 0.32814 0.32833 0.33291 0.33726 0.34024 0.35604 0.36065 0.36483 0.37089 0.37154 0.37499 0.37649 0.38581 0.38907 0.39387 0.39716 0.39774 0.40275 0.40446 0.40706 0.41261 0.42431 0.43280 0.43958 0.44107 0.45336 0.45425 0.46243 0.46544 0.47103 0.49028 0.49330 0.49608 0.50804 0.52180 0.53142 0.54392 0.55319 0.56614 0.57029 0.57113 0.58786 0.60101 0.61573 0.61989 0.62148 0.63340 0.63381 0.64493 0.64500 0.67190 0.67806 0.73007 0.73089 0.75071 0.76962 0.77398 0.77581 0.78583 0.80174 0.80643 0.82128 0.84122 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0.90378 0.80819 0.13521 0.11503 0.24971 1.17436 0.81400 0.75046 0.57851 0.92727 0.90474 0.79314 0.04449 0.22454 0.24424 1.17436 0.81400 0.75046 0.57851 0.92727 0.90474 0.79314 0.04449 0.22454 0.24424 1.17452 0.81405 0.79081 0.22864 0.86130 0.86346 0.77218 0.04960 0.21587 0.17707 1.17452 0.81405 0.79081 0.22864 0.86130 0.86345 0.77218 0.04960 0.21587 0.17707 1.17418 0.81428 0.72228 0.73975 0.93166 0.88523 0.92027 0.24664 0.17813 0.20541 1.17418 0.81428 0.72228 0.73975 0.93166 0.88523 0.92027 0.24664 0.17814 0.20540 0.51762 0.22736 0.51762 0.22736 0.51591 0.23899 0.51591 0.23899 0.51384 0.25191 0.51384 0.25191 0.48846 0.18209 0.48846 0.18209 0.51063 0.23706 0.51063 0.23706 0.51014 0.24846 0.50712 0.25733 0.50685 0.25302 0.51014 0.24846 0.50712 0.25733 0.50685 0.25302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262846 -0.262846 -0.413284 -0.413284 0.363121 0.363120 0.236722 0.236722 0.289737 0.289737 -0.575548 -0.575548 0.366035 0.366036 -0.397584 -0.397584 -0.418496 -0.418496 -0.455749 -0.455749 0.052510 0.052510 -0.817838 -0.817838 0.255024 0.255024 0.245097 0.245097 0.234254 0.234254 0.329448 0.329448 0.252309 0.252309 0.241402 0.235555 0.240131 0.241402 0.235555 0.240131 0.00000 1.08953861e-06 -2.98789647e-01 8.90958010e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.7594 0.0000 0.7594 -228.9906 -111.9989 -141.7396 -0.0005 -4.3052 -0.0007 -68.0809 48.9108 19.1702 -0.0005 -4.3052 -0.0007 -0.0017 -31.0683 -0.0043 -0.0027 -64.4692 -0.0006 0.0015 -6.2718 -0.0012 -42.4927 -20413.9653 -1819.0532 -355.0537 -0.0658 -536.5211 -0.0195 0.0145 -168.3358 0.0177 -2102.3177 -2326.2403 -386.2851 -0.0082 -31.9600 -0.0106 0 -1030.4194969 9.595E-9 2.02E-4 -50.6165074,36.3639698,14.2525376,-0.0003951,-3.2008089,-0.0005303 C01 [X(C20H16N2O2)] 0.0000011 -0.2987896 0.0000089 @ 0.000796445 0.000016164 0.000239643 -0.000796488 0.000016369 -0.000238941 0.000318295 0.000018935 0.000143857 -0.000318329 0.000019071 -0.000143372 -0.000006853 0.000075876 -0.000024104 0.000006856 0.000075846 0.000024083 -0.000023870 -0.000077941 -0.000036250 0.000023848 -0.000077923 0.000036237 -0.000250472 0.000137249 0.000052553 0.000250461 0.000137298 -0.000052431 -0.000017421 -0.000034090 -0.000024552 0.000017437 -0.000034071 0.000024541 0.000053648 0.000057591 0.000071505 -0.000053646 0.000057592 -0.000071460 -0.000113207 -0.000047828 -0.000001629 0.000113211 -0.000047812 0.000001621 0.000107486 -0.000027060 -0.000042844 -0.000107488 -0.000027043 0.000042881 0.000143535 -0.000132752 0.000116958 -0.000143610 -0.000132590 -0.000116425 -0.001078054 0.000025581 -0.000498491 0.001078208 0.000025038 0.000496678 -0.000015497 -0.000020637 -0.000050041 0.000015533 -0.000020661 0.000049969 -0.000098316 -0.000093973 -0.000014883 0.000098314 -0.000093976 0.000014900 -0.000030632 0.000044189 0.000032586 0.000030629 0.000044182 -0.000032590 -0.000028945 0.000001792 -0.000000937 0.000028946 0.000001784 0.000000929 -0.000018286 0.000003122 -0.000003124 0.000018292 0.000003112 0.000003083 -0.000027329 0.000032175 0.000001000 0.000027327 0.000032188 -0.000000947 -0.000005823 0.000000951 -0.000003459 -0.000005230 0.000018229 0.000008134 -0.000013685 0.000002417 0.000000946 0.000005823 0.000000952 0.000003493 0.000005218 0.000018223 -0.000008145 0.000013669 0.000002431 -0.000000970 300.2261999999998 AuxInfo=1/0/N:23,24,15,16,17,18,19,20,11,12,13,14,5,6,7,8,9,10,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s5s7;s6s8;s7;s8;s5;s6;s9s15;s10s16;s13;s14;s1s3s19;s2s4s20;s13;s14;s11;s12;s15;s16;s17;s18;s3;s4;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296095 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,15,16,17,18,19,20,11,12,13,14,5,6,7,8,9,10,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s5s7;s6s8;s7;s8;s5;s6;s9s15;s10s16;s13;s14;s1s3s19;s2s4s20;s13;s14;s11;s12;s15;s16;s17;s18;s3;s4;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26475.inp" -scrdir="/scratch/" chk=000296095-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 000296095 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001079 0.000203 0.008757 0.003836 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.010900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.5365810692 272 640 272 83 83 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,15,16,17,18,19,20,11,12,13,14,5,6,7,8,9,10,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s5s7;s6s8;s7;s8;s5;s6;s9s15;s10s16;s13;s14;s1s3s19;s2s4s20;s13;s14;s11;s12;s15;s16;s17;s18;s3;s4;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.167898 0.000000 2.333482 12.121092 0.000000 12.121092 2.333482 9.995292 0.000000 6.418837 7.891837 4.253233 5.742083 0.000000 7.891836 6.418837 5.742083 4.253233 1.488885 0.000000 4.182464 10.000618 2.440013 7.993866 2.482580 3.847347 0.000000 10.000619 4.182463 7.993867 2.440012 3.847348 2.482581 5.844411 0.000000 3.633873 10.732939 1.394816 8.600494 2.858470 4.347305 1.435269 6.620819 0.000000 10.732939 3.633873 8.600494 1.394817 4.347305 2.858470 6.620818 1.435269 7.205691 0.000000 5.601085 8.583337 3.724245 6.589559 1.413144 2.531012 1.420707 4.438158 2.452236 5.226645 0.000000 8.583337 5.601084 6.589560 3.724244 2.531013 1.413145 4.438158 1.420707 5.226646 2.452235 3.044922 0.000000 3.685944 10.892566 2.813910 9.025221 3.838527 5.069757 1.465857 6.775193 2.493084 7.695992 2.539108 5.411531 0.000000 10.892566 3.685943 9.025222 2.813909 5.069758 3.838527 6.775193 1.465857 7.695993 2.493084 5.411532 2.539107 7.506679 0.000000 6.044011 8.826638 3.724269 6.588128 1.428626 2.536376 2.841108 4.967581 2.445405 5.222155 2.433923 3.760631 4.306277 6.262751 0.000000 8.826639 6.044010 6.588129 3.724268 2.536376 1.428626 4.967581 2.841108 5.222156 2.445404 3.760631 2.433923 6.262752 4.306276 3.039069 0.000000 4.781010 10.192994 2.449289 7.971309 2.467538 3.827933 2.472518 6.241748 1.420314 6.595489 2.818743 4.944067 3.798848 7.464275 1.401190 4.414090 0.000000 10.192994 4.781010 7.971309 2.449290 3.827933 2.467537 6.241747 2.472518 6.595489 1.420314 4.944066 2.818742 7.464275 3.798848 4.414089 1.401189 5.801596 0.000000 2.434557 12.249037 2.421072 10.343707 4.941772 6.284835 2.459486 8.110386 2.829980 8.995248 3.776971 6.725722 1.381901 8.860530 5.103660 7.410262 4.250272 8.675951 0.000000 12.249037 2.434557 10.343707 2.421072 6.284836 4.941773 8.110386 2.459486 8.995248 2.829981 6.725722 3.776971 8.860529 1.381900 7.410262 5.103660 8.675952 4.250272 10.221140 0.000000 1.271538 12.903936 1.417005 10.869577 5.194326 6.654878 2.912136 8.738184 2.496711 9.484704 4.331791 7.322726 2.509146 9.633945 4.941535 7.632764 3.781651 8.983159 1.465946 10.987056 0.000000 12.903936 1.271539 10.869577 1.417004 6.654878 5.194326 8.738183 2.912135 9.484704 2.496711 7.322725 4.331791 9.633943 2.509145 7.632763 4.941534 8.983159 3.781651 10.987055 1.465947 11.640025 0.000000 4.952310 10.487717 4.328678 8.836288 4.414205 5.324188 2.580237 6.540555 3.882152 7.605998 3.001408 5.313988 1.514773 7.029059 5.255214 6.597130 5.052480 7.619278 2.517757 8.351483 3.893698 9.259544 0.000000 10.487718 4.952309 8.836289 4.328676 5.324188 4.414205 6.540555 2.580237 7.605999 3.882152 5.313989 3.001407 7.029060 1.514772 6.597129 5.255213 7.619278 5.052479 8.351484 2.517756 9.259546 3.893697 6.368029 0.000000 6.241176 8.141276 4.604899 6.317244 2.166759 2.737490 2.170240 4.069361 3.441871 5.032792 1.094972 2.778232 2.761377 4.838764 3.427551 4.038852 3.913314 5.011198 4.131124 6.161498 4.977318 6.888646 2.621433 4.593956 0.000000 8.141275 6.241176 6.317244 4.604898 2.737490 2.166758 4.069361 2.170240 5.032792 3.441870 2.778231 1.094972 4.838764 2.761377 4.038851 3.427550 5.011198 3.913313 6.161498 4.131124 6.888647 4.977317 4.593954 2.621434 2.311025 0.000000 6.936591 8.590847 4.603438 6.317978 2.187188 2.749554 3.936209 5.036774 3.432382 5.027987 3.429345 4.040758 5.401250 6.400492 1.095476 2.772091 2.157486 4.049485 6.168064 7.420584 5.901696 7.461543 6.326758 6.933734 4.337025 4.528223 0.000000 8.590848 6.936591 6.317978 4.603438 2.749554 2.187188 5.036774 3.936209 5.027987 3.432382 4.040757 3.429345 6.400492 5.401250 2.772090 1.095477 4.049485 2.157485 7.420584 6.168064 7.461542 5.901695 6.933735 6.326758 4.528223 4.337024 2.300239 0.000000 4.886215 10.948672 2.692293 8.695461 3.458702 4.704568 3.465169 7.120302 2.182769 7.351728 3.915021 5.882348 4.674181 8.380152 2.169268 5.083264 1.096318 6.442900 4.884957 9.548695 4.109180 9.770176 6.021981 8.595021 5.009627 6.010756 2.483171 4.551460 0.000000 10.948672 4.886215 8.695461 2.692293 4.704568 3.458702 7.120302 3.465169 7.351728 2.182769 5.882347 3.915021 8.380151 4.674180 5.083263 2.169267 6.442901 1.096318 9.548694 4.884958 9.770176 4.109180 8.595021 6.021980 6.010756 5.009626 4.551460 2.483171 6.962130 0.000000 2.500341 12.722660 1.024971 10.543825 4.848357 6.317014 3.370547 8.651299 2.100082 9.154130 4.547796 7.271373 3.838442 9.746982 4.044573 7.020438 2.652022 8.416560 3.339211 11.038930 2.071698 11.486640 5.353161 9.636026 5.501008 7.082444 4.747679 6.624497 2.456699 9.059479 0.000000 12.722660 2.500341 10.543825 1.024972 6.317015 4.848358 8.651299 3.370547 9.154131 2.100083 7.271373 4.547796 9.746982 3.838442 7.020438 4.044573 8.416561 2.652023 11.038930 3.339212 11.486640 2.071699 9.636026 5.353160 7.082444 5.501008 6.624498 4.747680 9.059480 2.456699 11.029958 0.000000 2.667388 12.996972 3.393656 11.176006 5.939031 7.223639 3.467551 8.903086 3.922476 9.855279 4.693525 7.551265 2.163335 9.545369 6.182302 8.385715 5.342558 9.613379 1.093674 10.902518 2.169148 11.742919 2.748880 8.916348 4.875810 6.906958 7.253042 8.437718 5.950145 10.506894 4.217633 11.904496 0.000000 12.996971 2.667388 11.176006 3.393655 7.223639 5.939030 8.903085 3.467549 9.855278 3.922475 7.551264 4.693524 9.545368 2.163334 8.385713 6.182301 9.613378 5.342557 10.902517 1.093673 11.742920 2.169148 8.916347 2.748879 6.906958 4.875809 8.437716 7.253041 10.506893 5.950144 11.904495 4.217633 11.518127 0.000000 4.938181 11.430604 4.833931 9.857925 5.500354 6.424631 3.501149 7.559605 4.661567 8.656861 4.087588 6.370933 2.168836 7.951463 6.273934 7.693024 5.938428 8.703982 2.618906 9.254780 4.084787 10.219398 1.101827 7.178576 3.711870 5.604392 7.357860 8.013728 6.841212 9.677358 5.832849 10.672368 2.384044 9.750148 0.000000 5.627983 9.891625 4.843234 8.359968 4.325697 5.063052 2.893358 5.983287 4.241914 7.174053 2.983000 4.808542 2.176337 6.317829 5.299747 6.429265 5.273580 7.353347 3.252210 7.651938 4.544968 8.665940 1.106597 5.509244 2.428106 3.936893 6.322221 6.912051 6.281415 8.387739 5.852044 9.223465 3.518430 8.149679 1.786469 0.000000 5.629676 9.993845 4.839237 8.353581 4.317176 5.058031 2.890636 6.184649 4.235417 7.166748 2.977090 5.053325 2.175754 6.702237 5.288547 6.227743 5.263131 7.175416 3.253739 7.963056 4.544624 8.795614 1.106450 6.174356 2.401114 4.467325 6.318916 6.572244 6.273209 8.111178 5.846722 9.118496 3.522079 8.551874 1.786523 1.780799 0.000000 11.430604 4.938181 9.857926 4.833931 6.424631 5.500354 7.559605 3.501148 8.656861 4.661567 6.370934 4.087587 7.951464 2.168836 7.693022 6.273933 8.703981 5.938428 9.254782 2.618906 10.219400 4.084787 7.178577 1.101826 5.604395 3.711870 8.013725 7.357860 9.677357 6.841211 10.672367 5.832850 9.750150 2.384044 7.901803 6.275766 6.990895 0.000000 9.891631 5.627982 8.359975 4.843235 5.063059 4.325703 5.983293 2.893362 7.174061 4.241917 4.808549 2.983006 6.317834 2.176338 6.429271 5.299752 7.353354 5.273585 7.651944 3.252208 8.665947 4.544966 5.509248 1.106598 3.936900 2.428112 6.912058 6.322227 8.387746 6.281418 9.223472 5.852045 8.149685 3.518426 6.275768 4.693742 5.239263 1.786470 0.000000 9.993838 5.629678 8.353576 4.839235 5.058024 4.317170 6.184643 2.890633 7.166742 4.235414 5.053318 2.977084 6.702230 2.175754 6.227735 5.288540 7.175409 5.263127 7.963051 3.253741 8.795610 4.544627 6.174349 1.106451 4.467320 2.401108 6.572237 6.318910 8.111170 6.273205 9.118489 5.846722 8.551868 3.522082 6.990886 5.239254 6.167052 1.786523 1.780800 0.000000 C20H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,15,16,17,18,19,20,11,12,13,14,5,6,7,8,9,10,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s5s7;s6s8;s7;s8;s5;s6;s9s15;s10s16;s13;s14;s1s3s19;s2s4s20;s13;s14;s11;s12;s15;s16;s17;s18;s3;s4;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6908120 0.0937894 0.0843945 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12745 LenP2D= 40357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.15D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.98195687531 -1029.69001324263 0.291943632671 -1030.25913160023 -0.569118357591 -1030.36126833692 -0.102136736693 -1030.40175210153 -0.040483764613 -1030.41777344798 -0.016021346448 -1030.41934390507 -0.001570457091 -1030.41942935734 -0.000085452270 -1030.41945497095 -0.000025613613 -1030.41949306007 -0.000038089114 -1030.41949276681 0.000000293259 -1030.41949332324 -0.000000556429 -1030.41949338245 -0.000000059215 -1030.41949343522 -0.000000052766 -1030.41949343950 -0.000000004278 -1030.41949343959 -0.000000000090 -1030.41949343961 -0.000000000021 -1030.41949343961 -0.000000000003 -1030.41949344 18 1.025341038567e+03 -6.000437288530e+03 2.143140175454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447804. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.69D+03 2.37D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 4.74D+02 4.94D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.79D+00 9.91D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.03D-03 2.27D-03. 95 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.78D-07 3.89D-05. 19 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.75D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.36D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.767 0.000 236.304 9.031 0.000 113.607 1003.405 0.000 486.995 30.051 0.000 189.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4188.399S 2018-04-17T22:34:04.000+02:00 -18.73376 -18.73376 -14.05611 -14.05611 -10.00781 -10.00780 -9.97820 -9.97819 -9.94947 -9.94946 -9.93988 -9.93987 -9.93544 -9.93529 -9.93085 -9.93084 -9.93043 -9.93043 -9.92769 -9.92768 -9.92017 -9.92017 -9.91379 -9.91379 -0.95054 -0.95054 -0.88241 -0.88225 -0.80891 -0.79147 -0.76927 -0.76273 -0.72189 -0.69716 -0.69117 -0.67710 -0.66768 -0.66704 -0.60596 -0.59831 -0.58352 -0.56772 -0.56735 -0.56271 -0.51838 -0.51023 -0.51015 -0.48652 -0.47501 -0.45018 -0.44088 -0.43075 -0.42271 -0.41547 -0.41126 -0.40943 -0.40549 -0.39618 -0.39460 -0.38484 -0.38481 -0.37873 -0.37554 -0.36787 -0.36100 -0.35332 -0.35279 -0.34818 -0.33984 -0.33780 -0.32676 -0.32548 -0.31551 -0.30057 -0.28599 -0.28201 -0.26956 -0.23716 -0.22958 -0.21280 -0.20785 -0.20779 -0.19291 -0.09669 -0.09315 -0.07448 -0.03820 -0.03514 -0.03101 0.02471 0.04667 0.05138 0.05225 0.06271 0.07425 0.08496 0.09111 0.10111 0.10254 0.10425 0.11080 0.11969 0.12289 0.13272 0.13975 0.14146 0.14359 0.14590 0.15251 0.15285 0.15416 0.15476 0.16341 0.17637 0.18668 0.19197 0.19224 0.19511 0.19527 0.22086 0.22588 0.22919 0.23566 0.24077 0.24205 0.25065 0.25380 0.25510 0.25911 0.25971 0.26177 0.27043 0.28077 0.28560 0.28865 0.28926 0.29275 0.30477 0.30538 0.31009 0.31157 0.32815 0.32833 0.33291 0.33726 0.34024 0.35604 0.36065 0.36484 0.37089 0.37154 0.37498 0.37649 0.38582 0.38907 0.39387 0.39717 0.39774 0.40276 0.40446 0.40705 0.41262 0.42432 0.43281 0.43958 0.44107 0.45337 0.45426 0.46243 0.46544 0.47104 0.49029 0.49330 0.49608 0.50804 0.52180 0.53143 0.54394 0.55318 0.56614 0.57028 0.57114 0.58786 0.60102 0.61573 0.61989 0.62149 0.63339 0.63380 0.64493 0.64500 0.67190 0.67807 0.73007 0.73089 0.75071 0.76961 0.77398 0.77581 0.78583 0.80174 0.80643 0.82128 0.84122 0.84819 0.85063 0.85999 0.87877 0.88068 0.89956 0.91920 0.94259 0.95054 0.95936 0.96435 0.97452 0.98394 0.99756 1.00058 1.01428 1.04918 1.05735 1.06058 1.06088 1.06944 1.07669 1.09430 1.11342 1.13086 1.13366 1.15033 1.16987 1.18004 1.19105 1.19284 1.22660 1.28812 1.29361 1.32359 1.33561 1.37084 1.37245 1.40328 1.42337 1.43834 1.44290 1.71295 1.71442 22.24805 22.37431 22.45940 22.48317 22.51191 22.52343 22.56235 22.59607 22.60168 22.60772 22.60918 22.63999 22.65795 22.68920 22.71534 22.71752 22.73054 22.74936 22.76967 22.79450 31.47973 31.48342 41.57286 41.57356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262844 -0.262844 -0.413301 -0.413301 0.363118 0.363117 0.236725 0.236725 0.289778 0.289779 -0.575586 -0.575587 0.366034 0.366035 -0.397596 -0.397595 -0.418498 -0.418498 -0.455756 -0.455757 0.052493 0.052492 -0.817847 -0.817848 0.255051 0.255051 0.245110 0.245110 0.234256 0.234256 0.329448 0.329448 0.252313 0.252314 0.241405 0.235559 0.240139 0.241405 0.235559 0.240139 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 N N C C C C C C C C C C C C C C C C C C C C -0.262844 -0.262844 -0.083854 -0.083853 0.363118 0.363117 0.236725 0.236725 0.289778 0.289779 -0.320535 -0.320536 0.366034 0.366035 -0.152486 -0.152486 -0.184243 -0.184242 -0.203443 -0.203443 0.052493 0.052492 -0.100744 -0.100745 0.00000 2.22265910e-06 -2.98774257e-01 -2.70139340e-06 4.91766667e+02 2.36106299e-05 2.36304387e+02 9.03144593e+00 -3.70370135e-05 1.13607161e+02 -3.6689 -0.0007 -0.0006 0.0006 3.0435 5.6394 30.6639 30.9414 45.4027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6625 30.9336 45.4027 80.7623 117.9427 150.9117 161.1063 172.8353 173.6940 188.6579 196.3556 203.0897 215.0976 216.4315 284.9652 299.3918 317.3614 336.6650 394.4487 404.6292 417.4188 422.3616 465.1270 488.5742 495.2879 498.5517 519.3405 524.5157 531.0962 541.6723 557.4605 576.9795 597.7254 619.3823 652.8256 664.6290 685.0429 695.1678 733.8419 734.0338 763.4497 763.8897 771.3841 822.1394 826.3758 835.3050 871.3233 874.0420 875.2547 901.9193 909.6835 917.2213 930.9471 931.3901 951.1900 956.4018 1004.2946 1005.4269 1046.8544 1047.0790 1056.3013 1067.4338 1069.4750 1159.3085 1164.9001 1204.5130 1212.8349 1249.0702 1251.4043 1272.8642 1274.4159 1279.6327 1287.1966 1306.1515 1326.1259 1352.7789 1390.6407 1397.2862 1400.0073 1404.8231 1407.5262 1413.9627 1434.5273 1448.9337 1468.0399 1468.4682 1471.1571 1471.1585 1491.5796 1507.1107 1559.7940 1564.9722 1587.7362 1592.1837 1620.8254 1626.6269 1653.8714 1655.2084 2978.1973 2978.2639 3053.9352 3053.9615 3100.3396 3100.4749 3125.5856 3127.2438 3144.5894 3148.7704 3150.4512 3154.0752 3170.9015 3170.9250 3511.1969 3511.2829 3.9056 7.9779 6.5038 6.9362 5.4664 4.1562 4.0757 1.5666 1.4622 4.1893 6.7424 5.9713 1.7509 1.8493 3.4131 5.0532 4.5901 5.6118 6.3488 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