Gaussian 09 GINC-KIMIK2132 CBGUSER 000116088 EM64L-G09RevD.01 22-Aug-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 242.1686999999999 0 1 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3893.inp" -scrdir="/scratch/" chk=000116088.chk nprocshared=8 mem=28GB #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 000116088 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 16 16 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 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 12 14 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 6 12 13 13 15 16 14 18 19 7 8 20 9 21 22 10 23 24 11 25 26 11 27 28 29 30 14 15 17 31 32 33 34 35 36 37 38 39 40 41 42 1.232 1.2359 1.4615 1.3938 1.4095 1.4064 1.3987 1.4661 1.3685 1.4552 1.4554 1.5328 1.5326 1.0962 1.5278 1.0929 1.0974 1.5277 1.0975 1.0928 1.526 1.096 1.0971 1.5261 1.0971 1.0959 1.0957 1.097 1.4953 1.3491 1.5153 1.0937 1.094 1.0941 1.0947 1.0949 1.0947 1.0958 1.0952 1.095 1.0951 1.0958 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 12 13 13 15 14 14 18 3 3 3 7 7 8 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 1 1 3 2 2 3 5 5 12 4 4 14 4 4 4 31 31 32 15 15 15 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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111.4572 110.7771 110.2646 107.4653 108.2897 108.4756 110.5866 111.4862 110.4397 107.4571 108.4427 108.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 12 12 12 13 13 13 6 6 13 13 6 6 12 12 15 15 16 16 13 13 16 16 13 13 13 15 15 15 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 3 3 5 5 12 12 4 4 4 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 7 8 20 7 8 20 1 14 1 14 2 4 2 4 2 3 2 3 14 17 14 17 31 32 33 31 32 33 12 15 12 15 37 38 39 37 38 39 40 41 42 40 41 42 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 5 15 5 15 4 17 4 17 34 35 36 34 35 36 -61.2887 61.2817 -179.992 118.7083 -118.7213 0.005 -0.2795 179.7468 179.7237 -0.25 0.1782 -179.8488 -179.8251 0.1479 -179.9825 0.0448 0.0189 -179.9538 -0.1166 179.8758 179.882 -0.1256 0.3731 -118.5784 119.3346 -179.6256 61.4229 -60.664 -89.9679 89.997 78.4628 -101.5722 -25.9145 -145.5207 94.3874 165.1145 45.5084 -74.5835 141.0673 21.5794 -98.8913 -49.9658 -169.4537 70.0756 176.8777 55.6176 -62.3954 55.058 -66.2021 175.785 -62.7258 176.0141 58.0011 -176.9005 62.3916 -55.6443 -55.0872 -175.7951 66.1691 62.6886 -58.0193 -176.0551 -54.7566 -176.6202 66.4811 70.1252 -51.7385 -168.6372 -175.6733 62.4631 -54.4357 54.8093 -66.4279 176.6587 175.7075 54.4703 -62.4431 -70.1163 168.6465 51.7331 54.3636 176.1442 -66.8448 176.2232 -61.9962 55.0148 -66.8647 54.9159 171.9269 -54.3867 -176.1676 66.8234 66.8427 -54.9382 -171.9472 -176.2392 61.9799 -55.0291 0.1595 -179.8085 -179.8654 0.1665 -179.9587 0.0492 0.0047 -179.9875 -60.3582 -179.3135 61.5569 119.6343 0.679 -118.4506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 11725 LenP2D= 37579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00303 0.00575 0.00586 0.00634 0.00675 0.00703 0.00939 0.01107 0.01327 0.01421 0.01495 0.01611 0.01650 0.01849 0.01933 0.01972 0.01999 0.02116 0.03856 0.04010 0.04109 0.04345 0.04389 0.04509 0.04847 0.04888 0.04946 0.05554 0.05613 0.05633 0.06107 0.06680 0.07050 0.07199 0.07218 0.07370 0.07455 0.07667 0.07705 0.07739 0.07806 0.07919 0.08104 0.08143 0.08166 0.08413 0.08697 0.11931 0.12043 0.14554 0.15163 0.15859 0.15917 0.15948 0.15999 0.16000 0.16006 0.16014 0.16020 0.16031 0.16078 0.16114 0.16322 0.18423 0.19358 0.20619 0.21220 0.24378 0.24976 0.25006 0.25101 0.25226 0.25673 0.26576 0.27911 0.27974 0.28344 0.29544 0.29571 0.30031 0.30699 0.32529 0.33208 0.33534 0.33966 0.33969 0.34012 0.34012 0.34072 0.34133 0.34134 0.34147 0.34152 0.34164 0.34206 0.34226 0.34254 0.34256 0.34285 0.34299 0.34338 0.34370 0.34476 0.34567 0.34676 0.35048 0.35580 0.36462 0.37838 0.38853 0.39898 0.42495 0.44607 0.49797 0.50075 0.53716 0.54575 0.85604 0.89835 RFO step: Lambda=-1.14442745D-07. 1 2 3 0.00159715 0.00000344 0.00000000 0.00000331 0.00000012 0.00000012 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D105 D106 D107 D108 D109 D110 D111 D112 2.40356 2.39463 2.85036 2.71102 2.66566 2.68848 2.65327 2.79819 2.72220 2.80573 2.80587 2.92675 2.92641 2.08826 2.92702 2.08614 2.09227 2.92708 2.09230 2.08606 2.92529 2.09201 2.09769 2.92545 2.09771 2.09201 2.09266 2.09589 2.78063 2.62440 2.84915 2.07752 2.08548 2.08480 2.08978 2.07962 2.09016 2.08662 2.09025 2.09986 2.09019 2.08667 2.09971 2.08870 2.02949 2.16500 2.14589 2.02892 2.10836 2.00063 2.00068 1.97455 1.95555 1.95576 1.81571 1.95783 1.88524 1.88541 1.91351 1.91258 1.91096 1.91902 1.92391 1.88361 1.91301 1.91120 1.91290 1.92384 1.91907 1.88358 1.94313 1.91197 1.91208 1.92506 1.90546 1.86443 1.94340 1.91208 1.91193 1.90537 1.92494 1.86441 1.93953 1.92229 1.90520 1.92220 1.90511 1.86796 2.10920 2.14597 2.02801 2.14476 2.11153 2.02690 2.08584 2.09588 2.10147 2.09909 2.05899 2.12510 1.87256 1.93372 1.93303 1.90768 1.90946 1.90693 1.95039 1.87370 1.94918 1.90879 1.87508 1.90639 1.91157 1.89892 1.96947 1.88603 1.89778 1.89830 1.89853 1.91151 1.96945 1.88606 1.89843 1.89811 -1.11112 1.10749 3.13993 2.02840 -2.03618 -0.00374 0.00105 -3.13999 -3.13829 0.00385 -0.00104 3.14009 3.13837 -0.00367 -3.14082 0.00122 -0.00285 3.13919 0.00086 -3.13995 -3.13695 0.00543 0.01939 -2.06179 2.10234 -3.12574 1.07627 -1.04280 -1.16233 1.97925 1.16393 -1.97768 -0.88231 -2.94037 1.23435 3.06249 1.00442 -1.10404 2.94422 0.88638 -1.23064 -1.00060 -3.05844 1.10773 -3.06621 1.10929 -0.95351 0.99949 -1.10820 3.11219 -1.07648 3.09901 1.03622 3.06630 0.95385 -1.10924 -0.99951 -3.11196 1.10813 1.07636 -1.03609 -3.09919 -0.97613 -3.11009 1.13324 1.12766 -1.00630 -3.04615 -3.08099 1.06823 -0.97162 0.97665 -1.13277 3.11061 3.08145 0.97203 -1.06778 -1.12725 3.04652 1.00671 0.97687 3.11188 -1.12523 3.10325 -1.04493 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0.00004 0.00006 0.00006 0.00004 0.00006 0.00006 0.00006 0.00009 0.00008 -0.00026 -0.00058 -0.00045 -0.00077 0.00023 0.00005 0.00055 0.00037 -0.00231 -0.00202 -0.00235 -0.00214 -0.00185 -0.00217 -0.00006 -0.00004 -0.00018 0.00003 0.00034 0.00004 0.00017 -0.00009 -0.00006 0.00029 0.00018 0.00003 0.00003 0.00007 0.00002 0.00009 0.00006 0.00002 0.00006 0.00008 0.00007 0.00006 0.00003 0.00006 0.00004 0.00005 0.00005 0.00004 0.00015 -0.00009 -0.00003 0.00004 -0.00004 0.00015 0.00006 0.00006 -0.00001 0.00003 0.00002 -0.00009 0.00005 0.00001 0.00007 -0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00020 -0.00010 0.00000 0.00001 0.00010 -0.00008 0.00004 -0.00003 -0.00005 0.00006 -0.00009 -0.00007 0.00007 -0.00001 0.00004 0.00006 -0.00006 -0.00008 -0.00003 0.00008 0.00002 0.00006 -0.00014 0.00003 0.00001 0.00002 0.00003 0.00005 0.00001 -0.00012 0.00001 0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00009 0.00010 -0.00001 -0.00009 0.00013 -0.00003 -0.00005 -0.00002 0.00008 -0.00002 -0.00007 0.00009 -0.00003 -0.00001 0.00019 0.00024 -0.00024 -0.00014 -0.00010 -0.00016 0.00010 -0.00022 -0.00002 0.00041 -0.00023 -0.00032 -0.00010 0.00016 0.00023 0.00027 0.00001 -0.00016 -0.00004 0.00015 0.00006 0.00000 0.00013 0.00027 0.00021 -0.00004 0.00010 0.00004 0.00005 -0.00003 0.00023 0.00015 0.00038 0.00047 0.00020 0.00029 -0.00032 -0.00040 0.00092 0.00084 0.00005 -0.00002 -0.00125 -0.00132 -0.00575 -0.00601 -0.00595 -0.00454 -0.00480 -0.00474 0.00104 0.00142 0.00113 0.00152 -0.00042 -0.00030 -0.00035 -0.00047 -0.00034 -0.00040 -0.00126 -0.00135 -0.00121 -0.00107 -0.00117 -0.00102 0.00001 -0.00005 -0.00001 -0.00017 -0.00022 -0.00018 -0.00011 -0.00017 -0.00012 0.00003 0.00007 0.00012 0.00015 0.00019 0.00025 0.00011 0.00014 0.00020 0.00011 0.00016 0.00020 0.00007 0.00013 0.00016 0.00016 0.00022 0.00025 -0.00010 -0.00015 -0.00013 -0.00015 -0.00020 -0.00018 -0.00010 -0.00015 -0.00013 -0.00009 -0.00015 -0.00014 -0.00023 -0.00029 -0.00028 -0.00018 -0.00023 -0.00023 0.00009 0.00015 0.00014 0.00014 0.00019 0.00019 0.00020 0.00026 0.00025 -0.00022 -0.00060 -0.00013 -0.00052 0.00004 0.00012 0.00043 0.00050 -0.00364 -0.00321 -0.00367 -0.00371 -0.00328 -0.00374 2.40349 2.39458 2.85017 2.71105 2.66599 2.68852 2.65344 2.79811 2.72214 2.80602 2.80605 2.92678 2.92643 2.08833 2.92703 2.08623 2.09234 2.92709 2.09236 2.08614 2.92536 2.09206 2.09772 2.92551 2.09774 2.09206 2.09271 2.09593 2.78078 2.62431 2.84912 2.07756 2.08544 2.08495 2.08984 2.07968 2.09015 2.08665 2.09027 2.09977 2.09024 2.08668 2.09978 2.08869 2.02953 2.16496 2.14592 2.02892 2.10834 2.00083 2.00058 1.97455 1.95555 1.95586 1.81563 1.95787 1.88521 1.88536 1.91357 1.91249 1.91089 1.91908 1.92390 1.88365 1.91308 1.91114 1.91282 1.92381 1.91916 1.88360 1.94319 1.91183 1.91211 1.92507 1.90549 1.86446 1.94344 1.91208 1.91181 1.90538 1.92496 1.86445 1.93953 1.92226 1.90523 1.92217 1.90514 1.86797 2.10912 2.14607 2.02800 2.14466 2.11166 2.02687 2.08579 2.09585 2.10154 2.09907 2.05893 2.12519 1.87253 1.93370 1.93322 1.90792 1.90922 1.90679 1.95029 1.87354 1.94928 1.90857 1.87506 1.90680 1.91134 1.89860 1.96938 1.88619 1.89801 1.89857 1.89853 1.91135 1.96941 1.88621 1.89848 1.89810 -1.11099 1.10776 3.14014 2.02836 -2.03608 -0.00370 0.00110 -3.14002 -3.13806 0.00400 -0.00066 3.14056 3.13858 -0.00339 -3.14114 0.00082 -0.00193 3.14003 0.00091 -3.13997 -3.13819 0.00411 0.01364 -2.06780 2.09638 -3.13028 1.07147 -1.04754 -1.16129 1.98067 1.16506 -1.97616 -0.88273 -2.94067 1.23400 3.06202 1.00408 -1.10443 2.94296 0.88502 -1.23185 -1.00167 -3.05961 1.10671 -3.06620 1.10924 -0.95352 0.99932 -1.10843 3.11201 -1.07659 3.09885 1.03609 3.06633 0.95391 -1.10912 -0.99936 -3.11177 1.10838 1.07647 -1.03595 -3.09898 -0.97602 -3.10993 1.13344 1.12773 -1.00618 -3.04599 -3.08083 1.06845 -0.97137 0.97655 -1.13292 3.11048 3.08130 0.97183 -1.06796 -1.12734 3.04637 1.00659 0.97677 3.11173 -1.12538 3.10302 -1.04522 1.00087 -1.13656 0.99839 3.04447 -0.97724 -3.11224 1.12496 1.13616 -0.99885 -3.04483 -3.10356 1.04462 -1.00136 -0.00122 3.14000 3.13990 -0.00207 3.14099 -0.00134 -0.00023 3.14063 -1.04358 -3.13606 1.05741 2.09873 0.00625 -2.08346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000015 0.008877 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.378497e-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 R41 R42 R43 1 2 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 12 14 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 6 12 13 13 15 16 14 18 19 7 8 20 9 21 22 10 23 24 11 25 26 11 27 28 29 30 14 15 17 31 32 33 34 35 36 37 38 39 40 41 42 1.2719 1.2672 1.5083 1.4346 1.4106 1.4227 1.404 1.4807 1.4405 1.4847 1.4848 1.5488 1.5486 1.1051 1.5489 1.1039 1.1072 1.5489 1.1072 1.1039 1.548 1.107 1.1101 1.5481 1.1101 1.107 1.1074 1.1091 1.4714 1.3888 1.5077 1.0994 1.1036 1.1032 1.1059 1.1005 1.1061 1.1042 1.1061 1.1112 1.1061 1.1042 1.1111 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 12 13 13 15 14 14 18 3 3 3 7 7 8 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 1 1 3 2 2 3 5 5 12 4 4 14 4 4 4 31 31 32 15 15 15 34 34 35 5 5 5 37 37 38 5 5 5 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 13 15 16 16 18 19 19 7 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 3 14 14 3 4 4 12 15 15 14 17 17 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.6737 116.2809 124.0452 122.9506 116.2487 120.8003 114.6278 114.6304 113.1334 112.0446 112.0567 104.0325 112.1753 108.0162 108.0263 109.6363 109.583 109.49 109.9516 110.2318 107.9227 109.6075 109.5039 109.6011 110.2279 109.9548 107.9211 111.3332 109.5477 109.5542 110.2979 109.1751 106.8239 111.3484 109.554 109.5457 109.1694 110.2909 106.8229 111.127 110.139 109.1599 110.1337 109.155 107.0265 120.8485 122.9549 116.1966 122.8854 120.9817 116.1329 119.5099 120.0849 120.4052 120.2691 117.9717 121.7592 107.2895 110.7937 110.7545 109.302 109.4041 109.259 111.7491 107.355 111.6797 109.3655 107.4344 109.2283 109.5252 108.8003 112.8425 108.0614 108.7346 108.7645 108.7776 109.5214 112.8413 108.0633 108.7718 108.7534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 12 12 12 13 13 13 6 6 13 13 6 6 12 12 15 15 16 16 13 13 16 16 13 13 13 15 15 15 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 3 3 5 5 12 12 4 4 4 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 6 6 6 6 6 6 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 7 8 20 7 8 20 1 14 1 14 2 4 2 4 2 3 2 3 14 17 14 17 31 32 33 31 32 33 12 15 12 15 37 38 39 37 38 39 40 41 42 40 41 42 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 5 15 5 15 4 17 4 17 34 35 36 34 35 -63.6623 63.4542 179.9048 116.2188 -116.6647 -0.2141 0.0604 -179.9083 -179.811 0.2204 -0.0598 179.9141 179.8156 -0.2105 -179.9556 0.0699 -0.1632 179.8623 0.0493 -179.9059 -179.7339 0.3109 1.1109 -118.1317 120.455 -179.0919 61.6655 -59.7478 -66.5965 113.4027 66.6881 -113.3127 -50.5525 -168.471 70.7232 175.4676 57.5491 -63.2567 168.6911 50.7858 -70.5105 -57.3302 -175.2355 63.4682 -175.6808 63.5575 -54.6319 57.2664 -63.4953 178.3153 -61.678 177.5603 59.3709 175.686 54.6514 -63.555 -57.2677 -178.3023 63.4913 61.6708 -59.3639 -177.5703 -55.9281 -178.1952 64.9301 64.61 -57.657 -174.5317 -176.5279 61.2051 -55.6696 55.9577 -64.9031 178.2247 176.5538 55.693 -61.1793 -64.5866 174.5526 57.6803 55.9703 178.2973 -64.4711 177.803 -59.87 57.3616 -65.11 57.217 174.4486 -55.9968 -178.3268 64.4475 65.0892 -57.2408 -174.4665 -177.8324 59.8376 -57.3881 -0.0575 179.9433 179.9104 -0.0888 179.9632 -0.0834 -0.0376 179.9158 -59.5845 -179.4993 60.7951 120.461 0.5462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636765 0.000000 2.324291 2.313084 0.000000 4.046280 2.323797 2.377205 0.000000 2.661531 5.468137 3.653074 3.697691 0.000000 2.777152 2.744276 1.461505 3.713496 4.840176 0.000000 2.905293 3.824949 2.451056 4.631472 5.170025 1.532750 0.000000 2.900971 3.822896 2.451070 4.633447 5.174357 1.532573 2.528314 0.000000 4.088317 4.855946 3.808693 6.035178 6.564564 2.527740 1.527762 2.952628 0.000000 4.085555 4.853910 3.808597 6.036483 6.568172 2.527475 2.952717 1.527717 2.525116 0.000000 4.181441 5.531537 4.286976 6.639228 6.820924 2.954752 2.526447 2.526254 1.525968 1.526073 0.000000 1.232030 3.605264 1.393766 2.814747 2.400317 2.439897 2.962911 2.962957 4.360847 4.360987 4.677837 0.000000 3.623242 1.235934 1.409540 1.406359 4.232544 2.453167 3.506903 3.507009 4.795185 4.794993 5.407670 2.489037 0.000000 2.360170 4.105129 2.451013 2.400478 1.368483 3.793079 4.336436 4.340002 5.797339 5.800079 6.172809 1.495290 2.869218 0.000000 3.560514 3.597405 2.764056 1.398738 2.432917 4.225554 4.957496 4.961395 6.442485 6.445419 6.948473 2.453262 2.462049 1.349142 0.000000 5.512138 2.793833 3.728618 1.466147 4.896940 4.923308 5.867520 5.868793 7.205152 7.205889 7.878025 4.280815 2.470563 3.718535 2.464027 0.000000 4.856700 4.807979 4.277273 2.485015 2.967921 5.738551 6.429755 6.435265 7.930981 7.935382 8.450041 3.868558 3.810645 2.497838 1.515263 2.789352 0.000000 3.325805 6.345093 4.533770 4.603478 1.455228 5.620527 6.117523 5.584669 7.393188 6.959537 7.373399 3.295299 5.139630 2.461541 3.366743 5.721083 3.658169 0.000000 3.147934 6.329078 4.454378 4.655596 1.455364 5.494840 5.423569 5.968453 6.776877 7.220062 7.173551 3.191277 5.125343 2.462072 3.446144 5.816709 3.823539 2.474066 0.000000 3.854030 2.261690 2.111650 3.902537 5.731306 1.096238 2.138557 2.138575 2.760992 2.760599 3.309939 3.363000 2.503607 4.562648 4.723855 4.865206 6.193412 6.532043 6.427058 0.000000 2.257334 4.553049 2.724587 4.870478 4.594086 2.210256 1.092942 2.873432 2.126123 3.402233 2.815735 2.681620 3.969587 4.017711 4.884300 6.219156 6.296885 5.521758 4.668427 3.080240 0.000000 3.519378 3.660459 2.715900 4.486303 5.389148 2.161770 1.097413 3.474269 2.153242 3.935522 3.467406 3.334140 3.440715 4.484919 4.912602 5.585844 6.308227 6.518484 5.513506 2.448604 1.747218 0.000000 3.513199 3.656754 2.715814 4.489626 5.396041 2.161548 3.474288 1.097456 3.935617 2.153126 3.467287 3.334071 3.440790 4.490612 4.919122 5.587986 6.317595 5.647029 6.399105 2.448670 3.880380 4.297824 0.000000 2.252232 4.551812 2.725579 4.873582 4.600588 2.210631 2.873821 1.092782 3.401793 2.125579 2.814903 2.682848 3.970582 4.023136 4.889812 6.221448 6.304239 4.859058 5.353816 3.080542 2.793713 3.880908 1.747069 0.000000 4.569112 5.729243 4.602452 6.768247 6.993490 3.474679 2.159818 3.939429 1.095966 3.470275 2.158331 4.976323 5.611692 6.356094 7.073721 7.949870 8.517730 7.882692 6.984089 3.765514 2.399503 2.498748 4.969454 4.212850 0.000000 4.923117 4.658594 4.157621 6.206553 7.286835 2.816629 2.156451 3.377217 1.097062 2.819435 2.155085 4.983748 4.877948 6.373453 6.829109 7.218454 8.313853 8.155023 7.577927 2.601717 3.031619 2.442582 4.177359 4.080720 1.761113 0.000000 4.920451 4.655956 4.157169 6.207511 7.289986 2.816030 3.376836 2.156495 2.819332 1.097051 2.155224 4.983568 4.877358 6.375765 6.831676 7.218840 8.317933 7.740525 7.998959 2.600895 4.080759 4.176675 2.442751 3.031231 3.817199 2.671318 0.000000 4.565141 5.726436 4.602508 6.770438 6.999517 3.474474 3.939656 2.159841 3.470191 1.095943 2.158329 4.976765 5.611591 6.360599 7.078510 7.951205 8.524956 7.180402 7.702515 3.765087 4.213525 4.969489 2.498552 2.398973 4.293427 3.817117 1.761151 0.000000 5.260880 6.367590 5.326001 7.650470 7.908701 3.939053 3.471161 3.471030 2.157579 2.157666 1.095746 5.771895 6.372764 7.267094 8.020372 8.838611 9.526766 8.433616 8.228557 4.107080 3.803461 4.288035 4.288001 3.802552 2.501646 2.452052 2.452341 2.501525 0.000000 3.790867 6.106042 4.494228 6.868114 6.445517 3.382503 2.819991 2.819538 2.154815 2.154870 1.097049 4.550049 5.771097 6.007360 6.957030 8.206691 8.414146 6.909708 6.690193 4.008089 2.669276 3.817867 3.817382 2.668129 2.453162 3.056939 3.057037 2.453198 1.762219 0.000000 6.013545 2.347271 3.947789 2.124726 5.790013 4.895185 5.888624 5.885630 7.090105 7.087231 7.801561 4.796512 2.547817 4.522206 3.386941 1.093723 3.878821 6.623517 6.700145 4.593985 6.418474 5.561964 5.556470 6.416286 7.878567 6.939084 6.935585 7.874337 8.684840 8.269290 0.000000 5.964591 3.526509 4.341887 2.104437 5.091074 5.565221 6.292656 6.647718 7.678503 7.971438 8.492594 4.759810 3.177485 4.039606 2.763285 1.093963 2.734180 6.050796 5.792898 5.543923 6.578319 5.856272 6.488802 6.954461 8.314536 7.707181 8.015260 8.770969 9.461317 8.785137 1.764725 0.000000 5.961916 3.534821 4.345248 2.105032 5.084870 5.571701 6.650489 6.301750 7.976756 7.688499 8.499786 4.758575 3.182626 4.035438 2.758662 1.094057 2.725787 5.661373 6.153838 5.553141 6.953676 6.489698 5.868238 6.586034 8.774223 8.022784 7.718930 8.325423 9.469509 8.790443 1.764647 1.801993 0.000000 5.511742 5.002690 4.760255 2.793032 3.715170 6.191827 6.753211 7.083329 8.267299 8.538643 8.954803 4.492613 4.134960 3.215915 2.164210 2.745576 1.094711 4.591028 4.268124 6.553784 6.669385 6.454226 7.029882 7.038688 8.789398 8.583106 8.859319 9.220180 10.015455 8.971192 3.792527 2.262188 2.876690 0.000000 4.910326 5.727086 4.841967 3.420593 2.557561 6.283986 6.855767 6.866455 8.358083 8.366867 8.807328 4.130909 4.637544 2.639655 2.183483 3.880259 1.094865 3.080853 3.266978 6.877831 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H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85923 0.96621 0.85013 1.28131 1.10070 1.03185 0.36944 0.25906 0.38049 1.13245 0.85925 0.96829 0.84660 1.23103 1.10836 1.06998 0.37481 0.27198 0.39421 1.15918 0.83089 0.82173 0.74903 0.99014 0.97612 1.13812 0.13626 -0.00529 0.44132 1.15912 0.83107 0.82074 0.70990 0.96737 0.97267 1.16854 0.05967 0.07321 0.42524 1.15888 0.83140 0.78471 0.72569 1.26731 0.97045 0.91748 0.40922 0.07848 0.06881 1.17429 0.81407 0.73280 0.56718 0.74442 0.97148 0.90649 -0.04585 0.10562 0.03235 1.17421 0.81419 0.72080 0.63450 0.87868 0.93777 0.87660 0.07859 0.20025 0.14033 1.17421 0.81419 0.72080 0.63444 0.87877 0.93842 0.87612 0.07804 0.20123 0.13940 1.17425 0.81422 0.72379 0.61114 0.87008 0.91248 0.89588 0.09057 0.19164 0.13006 1.17425 0.81422 0.72377 0.61123 0.87018 0.91219 0.89607 0.09040 0.19120 0.13077 1.17425 0.81426 0.72470 0.60627 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0.51718 0.24369 0.51898 0.27505 0.51597 0.26500 0.51675 0.24173 -4.1169 0.7525 0.0196 4.1851 -99.1144 -121.2149 -112.1998 -6.0928 0.2245 -0.0875 11.7286 -10.3719 -1.3568 -6.0928 0.2245 -0.0875 -36.5352 0.0426 0.5121 -37.5616 17.6963 -1.1259 -5.2881 2.6513 0.5048 -0.2411 -4631.4545 -2057.1014 -588.8901 -27.7643 2.3289 -56.5623 -0.1662 -1.8280 -0.1718 -1046.6265 -876.9452 -425.9730 1.5620 -1.4550 -8.8325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707864 0.000000 2.355238 2.353006 0.000000 4.113418 2.342180 2.404512 0.000000 2.878943 5.585024 3.791647 3.740549 0.000000 2.841943 2.781472 1.508343 3.772625 5.058741 0.000000 3.053824 3.852470 2.535226 4.729660 5.494161 1.548768 0.000000 3.051326 3.859253 2.535257 4.731371 5.490380 1.548588 2.570471 0.000000 4.341739 4.778808 3.885312 6.085986 6.971509 2.531817 1.548910 2.994118 0.000000 4.339939 4.783803 3.885030 6.087032 6.968513 2.531248 2.993495 1.548942 2.553504 0.000000 4.494536 5.476976 4.393864 6.733362 7.309970 2.963173 2.557333 2.557661 1.547999 1.548083 0.000000 1.271908 3.673649 1.434610 2.841777 2.515639 2.544741 3.141008 3.139285 4.587229 4.585909 4.954669 0.000000 3.658629 1.267182 1.410606 1.422682 4.318413 2.479731 3.554123 3.557698 4.786236 4.788525 5.429635 2.512728 0.000000 2.412275 4.144621 2.467192 2.421938 1.440525 3.864629 4.489124 4.486876 5.986729 5.984933 6.422292 1.471447 2.877902 0.000000 3.653153 3.631307 2.809060 1.404049 2.451427 4.316995 5.114853 5.114008 6.593827 6.592992 7.156190 2.482404 2.483615 1.388772 0.000000 5.593414 2.740545 3.743677 1.480740 4.959705 4.944905 5.918498 5.923486 7.169016 7.172800 7.885644 4.322098 2.465766 3.781549 2.508599 0.000000 4.941708 4.836770 4.315253 2.496060 2.904682 5.822296 6.583547 6.581464 8.078740 8.076895 8.659161 3.882716 3.834199 2.531021 1.507704 2.870053 0.000000 3.140857 6.354516 4.443383 4.676829 1.484729 5.532816 6.101663 5.550792 7.448308 7.007196 7.482600 3.136769 5.119981 2.462132 3.485159 5.898625 3.887703 0.000000 3.141599 6.353761 4.445132 4.676009 1.484801 5.535687 5.557947 6.100145 7.013930 7.448129 7.485657 3.137668 5.119797 2.462229 3.484579 5.895083 3.887695 2.478155 0.000000 3.898471 2.169745 2.074745 3.828215 5.854945 1.105060 2.162987 2.162962 2.755191 2.754596 3.313750 3.399767 2.408593 4.540242 4.690100 4.731124 6.147563 6.400960 6.404508 0.000000 2.399435 4.620655 2.813553 5.035136 4.992045 2.182540 1.103938 2.841374 2.187402 3.404883 2.840193 2.879224 4.055693 4.232405 5.117814 6.360086 6.539983 5.516535 4.882610 3.079002 0.000000 3.571252 3.681007 2.743437 4.522762 5.586539 2.183754 1.107184 3.521577 2.193420 3.988828 3.517617 3.411537 3.450964 4.538714 4.981549 5.585291 6.372502 6.432484 5.534811 2.486660 1.787960 0.000000 3.567917 3.693330 2.743881 4.526206 5.580613 2.183785 3.521741 1.107198 3.989518 2.193408 3.517874 3.409229 3.457588 4.535352 4.980505 5.594621 6.369278 5.524772 6.428836 2.486824 3.846062 4.347923 0.000000 2.396445 4.626691 2.813849 5.037055 4.988017 2.182582 2.841554 1.103895 3.405357 2.187439 2.840392 2.877590 4.059171 4.230231 5.117219 6.365129 6.538083 4.875970 5.513703 3.079090 2.666938 3.846107 1.787918 0.000000 4.867737 5.669285 4.706566 6.857102 7.472665 3.494379 2.184519 3.997751 1.107043 3.515668 2.193357 5.242376 5.630678 6.602544 7.276963 7.949684 8.724819 8.004815 7.301827 3.769666 2.505692 2.534495 5.038274 4.231852 0.000000 5.126447 4.485107 4.175237 6.151468 7.596001 2.808366 2.186842 3.407602 1.110051 2.830877 2.181128 5.143563 4.784354 6.473096 6.873383 7.051820 8.343610 8.146635 7.735985 2.572441 3.099806 2.500609 4.219529 4.085850 1.780198 0.000000 5.124643 4.490306 4.174653 6.152229 7.592899 2.807505 3.406609 2.186873 2.830638 1.110059 2.181134 5.142071 4.786407 6.471098 6.872255 7.055506 8.341463 7.728703 8.146923 2.571411 4.085097 4.218360 2.500731 3.099838 3.840325 2.655554 0.000000 4.865445 5.676640 4.706500 6.859014 7.468377 3.493907 3.997315 2.184523 3.515605 1.107046 2.193344 5.240826 5.634274 6.600207 7.276072 7.955792 8.722319 7.293568 8.002930 3.769032 4.231646 5.037746 2.534275 2.505869 4.360344 3.840359 1.780195 0.000000 5.590965 6.293351 5.438207 7.732138 8.416048 3.966149 3.517826 3.518044 2.191580 2.191587 1.107388 6.057992 6.387342 7.523591 8.224063 8.816959 9.730238 8.563814 8.567233 4.131116 3.848888 4.359456 4.359547 3.848946 2.535083 2.502321 2.502386 2.534767 0.000000 4.129859 6.096343 4.618480 7.021179 7.008248 3.377402 2.829205 2.829310 2.180223 2.180233 1.109096 4.854872 5.832294 6.314688 7.231261 8.292972 8.702787 7.067671 7.070020 4.006696 2.663398 3.844508 3.844510 2.663413 2.504819 3.092959 3.092942 2.504884 1.782041 0.000000 5.985984 2.175975 3.853847 2.090175 5.808504 4.784487 5.792289 5.791123 6.875333 6.873993 7.616218 4.747587 2.447269 4.512028 3.386844 1.099375 3.950965 6.703987 6.707299 4.332273 6.407154 5.444229 5.442488 6.406256 7.692509 6.597294 6.595526 7.690679 8.462778 8.159106 0.000000 6.082973 3.482528 4.384595 2.137930 5.177742 5.612950 6.373157 6.734562 7.671511 7.972044 8.536443 4.831776 3.192581 4.141391 2.837862 1.103589 2.852307 6.293582 5.920504 5.430349 6.772732 5.875486 6.522201 7.126575 8.345307 7.560777 7.877175 8.813470 9.472989 8.916134 1.796833 0.000000 6.087897 3.504908 4.395652 2.137166 5.165026 5.629601 6.742310 6.398919 7.984885 7.698771 8.556494 4.835443 3.206442 4.134320 2.824260 1.103228 2.820706 5.917197 6.274839 5.449954 7.131453 6.522263 5.908621 6.795505 8.821671 7.891969 7.590241 8.376421 9.494598 8.934067 1.797674 1.799495 0.000000 5.617871 5.040711 4.819363 2.817612 3.672457 6.293720 6.921507 7.241232 8.416515 8.679460 9.162662 4.531614 4.176878 3.270084 2.175256 2.826235 1.105865 4.830732 4.352698 6.520758 6.943250 6.536733 7.098864 7.273970 8.996311 8.609636 8.876693 9.413666 10.213545 9.261048 3.890060 2.384038 2.945517 0.000000 4.891146 5.707863 4.794905 3.386520 2.350143 6.286694 6.937768 6.937882 8.461493 8.461483 8.975172 4.039138 4.596652 2.570285 2.115207 3.953626 1.100487 3.265476 3.258872 6.769306 6.719423 6.787846 6.788450 6.719828 9.044265 8.852508 8.852224 9.044702 10.071051 8.883796 5.021202 3.908081 3.883290 1.800306 0.000000 5.608910 5.048599 4.816925 2.824920 3.659587 6.290781 7.240893 6.913210 8.678847 8.409041 9.157665 4.524928 4.181124 3.262147 2.174544 2.846418 1.106062 4.335194 4.820871 6.520114 7.271571 7.102046 6.526828 6.933068 9.413940 8.878154 8.603596 8.986486 10.208774 9.254476 3.900196 3.008654 2.372452 1.783048 1.798938 0.000000 3.626894 6.135225 4.474614 4.452866 2.125917 5.603933 6.426950 5.510903 7.739532 7.002609 7.693423 3.388902 4.965125 2.662430 3.370569 5.551912 3.694083 1.104192 3.423445 6.361512 5.989122 6.797950 5.264858 4.952420 8.417714 8.342170 7.634797 7.232862 8.760527 7.382033 6.343260 6.071562 5.394632 4.752672 3.222097 3.864300 0.000000 4.084224 7.396547 5.510305 5.590048 2.118118 6.602855 7.078716 6.613201 8.424622 8.040104 8.454934 4.171421 6.150388 3.385124 4.299801 6.723538 4.392940 1.106113 2.702744 7.486695 6.418256 7.373734 6.602663 5.880833 8.913641 9.164199 8.797433 8.285589 9.526859 7.964523 7.601787 7.017635 6.680474 5.271385 3.550425 4.822996 1.788871 0.000000 2.585668 6.450468 4.325402 5.112344 2.172581 5.156266 5.629838 4.973522 6.855965 6.331790 6.739612 2.998061 5.259369 2.865358 4.093627 6.454956 4.777878 1.111198 2.811012 6.121183 4.943482 6.112532 5.059137 4.149701 7.381827 7.641492 7.155456 6.534073 7.792137 6.221686 7.140240 6.928967 6.564423 5.701230 4.266344 5.250212 1.800603 1.802499 0.000000 4.082945 7.396330 5.511290 5.590368 2.117864 6.604345 6.619570 7.074545 8.045791 8.421690 8.455825 4.171263 6.150591 3.385276 4.300421 6.721988 4.394882 2.700690 1.106080 7.489157 5.886500 6.612907 7.367071 6.412361 8.293290 8.803925 9.162033 8.908285 9.528070 7.964432 7.606004 6.690512 6.997627 4.844143 3.546446 5.261385 3.686077 2.451757 3.135663 0.000000 3.631249 6.136469 4.480699 4.452839 2.125951 5.612379 5.523658 6.430991 7.015458 7.745420 7.702487 3.393293 4.967283 2.664105 3.370253 5.546326 3.693058 3.423286 1.104218 6.371088 4.963720 5.280724 6.799814 5.991273 7.247072 7.648630 8.348853 8.421790 8.770268 7.389803 6.350594 5.392340 6.046620 3.882310 3.208704 4.746190 4.237091 3.686407 3.827302 1.788886 0.000000 2.585209 6.446819 4.324799 5.109100 2.172567 5.157110 4.978425 5.627242 6.336539 6.854778 6.741405 2.996964 5.256479 2.863765 4.091172 6.449009 4.776532 2.812614 1.111119 6.122514 4.154555 5.066273 6.108161 4.939841 6.540316 7.160428 7.640569 7.379435 7.794357 6.223112 7.140959 6.559693 6.913615 5.264941 4.260208 5.690384 3.827617 3.141127 2.692175 1.802491 1.800772 0.000000 0.5633097 0.2646132 0.2033392 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= 232 232 232 232 232 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 12880 NPrTT= 64729 LenC2= 11667 LenP2D= 37299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -860.340570770553 -860.467826154689 -0.127255384136 -860.608983386051 -0.141157231362 -859.727370164483 0.881613221568 -860.810602040890 -1.083231876407 -860.864678644073 -0.054076603183 -860.867218354408 -0.002539710335 -860.867370468040 -0.000152113632 -860.867403976003 -0.000033507963 -860.867407445021 -0.000003469018 -860.867603025268 -0.000195580247 -860.867603464195 -0.000000438927 -860.867603366985 0.000000097210 -860.867603847363 -0.000000480379 -860.867603882903 -0.000000035539 -860.867603885341 -0.000000002438 -860.867603885603 -0.000000000262 -860.867603885644 -0.000000000040 -860.867603885640 0.000000000003 -860.867603886 19 8.578113516645e+02 -5.168698879233e+03 1.869124726827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 3758096384 MDV= 3366844798 LenX= 3366844798 LenY= 3366788661 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61969556e+00 2.96054297e-01 7.70896930e-03 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 8 8 7 7 7 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 1 1 1 1 1 1 1 0.028394660 -0.042929084 -0.000354438 0.015993375 0.036394003 0.000009558 -0.000168634 0.015886033 0.000596619 -0.000517610 0.002207105 -0.000819085 -0.043817811 -0.014919925 0.001822189 0.016499830 -0.017316487 -0.000201362 0.005292980 0.000000236 0.014060090 0.005484206 0.000194351 -0.014281647 0.002535279 0.003282150 0.001389046 0.002563770 0.003293006 -0.001322968 0.004123530 -0.002269911 -0.000043588 -0.047095026 0.023143747 0.000460244 -0.012568645 -0.027299088 0.000040660 0.047970037 0.001078949 0.000158678 -0.031427197 0.012222311 0.000744853 0.002682490 0.006104553 -0.000112783 0.002046372 -0.002473037 -0.000054727 0.005383670 0.002215649 0.001824139 0.006193075 0.001226610 -0.002551666 -0.005251701 0.006365977 -0.000006120 -0.006057321 -0.004451437 -0.005686440 -0.002774215 0.005507444 0.005144892 -0.002798026 0.005511990 -0.005077232 -0.006136148 -0.004482866 0.005717034 0.001837002 -0.002638712 0.006496769 0.004591712 0.007576558 0.000316929 0.004612890 0.007582906 -0.000278641 0.001816411 -0.002600043 -0.006527686 0.007869170 -0.001037336 -0.000010782 -0.002425122 -0.007313477 -0.000021880 0.008008306 -0.001207635 -0.000033237 -0.005938079 0.001786616 0.003076079 -0.005951830 0.001635824 -0.002888502 -0.003134882 0.006525879 0.003639408 0.006091125 -0.006886674 0.000003991 -0.003541790 0.006258565 -0.003853147 0.000222913 0.004883473 -0.003225964 -0.007458893 -0.005286000 0.001247388 0.006700519 -0.008665608 -0.006627719 -0.008631344 -0.004815549 0.000214470 0.001396838 0.004381455 0.002993855 0.007384115 -0.008672520 0.004022724 0.047970037 0.011497577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.894497141637 -860.894508185732 -0.000011044095 -860.894507645281 0.000000540451 -860.894508242831 -0.000000597550 -860.894508266880 -0.000000024049 -860.894508267405 -0.000000000526 -860.894508267758 -0.000000000353 -860.894508267805 -0.000000000047 -860.894508267836 -0.000000000030 -860.894508268 9 8.566057004196e+02 -5.122086446036e+03 1.846511087990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 3758096384 MDV= 3366844798 LenX= 3366844798 LenY= 3366788661 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743808 -18.732861 -14.068992 -14.051820 -13.995385 -10.038435 -10.002398 -9.975412 -9.940050 -9.937624 -9.929002 -9.907774 -9.904504 -9.904497 -9.883298 -9.883285 -9.880922 -9.880003 -9.879986 -0.981137 -0.943892 -0.894221 -0.853672 -0.837531 -0.743465 -0.728315 -0.686621 -0.659633 -0.653182 -0.648961 -0.630795 -0.597305 -0.581679 -0.551086 -0.539085 -0.529081 -0.509085 -0.486132 -0.461052 -0.444777 -0.429364 -0.421556 -0.402613 -0.398043 -0.395325 -0.393724 -0.387123 -0.382663 -0.378654 -0.376340 -0.372090 -0.357822 -0.353714 -0.349434 -0.345846 -0.334631 -0.334002 -0.326586 -0.325538 -0.320972 -0.317101 -0.294970 -0.289145 -0.287975 -0.271716 -0.261712 -0.257452 -0.227104 -0.222838 -0.206387 -0.200391 -0.163342 -0.067101 -0.031751 0.055826 0.057101 0.069668 0.086251 0.091748 0.104919 0.110211 0.111236 0.112010 0.118662 0.119624 0.124293 0.132420 0.133155 0.135698 0.136527 0.143142 0.150792 0.155989 0.163795 0.165094 0.172461 0.175893 0.177958 0.180681 0.187765 0.192815 0.195087 0.197501 0.204606 0.210050 0.215404 0.217036 0.219265 0.223586 0.224957 0.230739 0.237655 0.238828 0.239064 0.248013 0.259540 0.262665 0.271280 0.277889 0.279987 0.290962 0.305549 0.306874 0.308370 0.321930 0.325051 0.325994 0.329658 0.344080 0.347487 0.351291 0.366000 0.372656 0.374260 0.380052 0.389152 0.393176 0.394187 0.416137 0.424331 0.427254 0.442873 0.449336 0.459335 0.469587 0.471467 0.487432 0.493393 0.498983 0.512108 0.515132 0.521552 0.540715 0.547830 0.567060 0.590121 0.596782 0.640129 0.659317 0.676937 0.683911 0.702528 0.704534 0.730176 0.734097 0.761084 0.777140 0.795934 0.817076 0.829067 0.834016 0.865494 0.873947 0.879117 0.887980 0.904398 0.925507 0.943017 0.947694 0.954831 0.972639 0.988519 0.998433 1.010227 1.026835 1.033278 1.054919 1.066134 1.079978 1.100386 1.101647 1.118358 1.129956 1.135122 1.136469 1.138769 1.168063 1.174692 1.178474 1.185663 1.187458 1.199783 1.213458 1.215631 1.222667 1.248614 1.254414 1.299391 1.340071 1.376218 1.403395 1.448479 1.453553 1.548287 1.625719 1.695734 1.789741 22.347878 22.418388 22.505562 22.547670 22.582441 22.592843 22.604547 22.607880 22.609876 22.636347 22.680399 22.683209 22.693670 22.733992 31.488721 31.540730 31.591378 41.552812 41.602302 29.117468 29.116818 22.045401 22.044510 22.049334 15.958244 15.955697 15.955576 15.956706 15.953924 15.958851 15.954850 15.957653 15.957785 15.958247 15.958465 15.958488 15.956792 15.957444 2.232615 2.501774 2.167605 2.124537 1.869420 1.352115 1.687924 1.417491 1.399765 1.689466 1.548868 1.427751 1.748793 1.625930 1.612176 1.360208 1.567413 1.417799 1.255422 1.379385 1.087184 1.274317 1.364598 1.208253 1.201403 1.187828 1.647186 1.485871 1.320896 1.014027 1.084399 1.199844 1.232675 1.711963 1.525038 1.315194 1.663032 1.239771 1.452280 1.193974 1.225193 1.260706 1.278544 1.179833 1.501734 1.211066 1.311493 1.446074 2.308342 2.016181 2.362890 1.819429 1.812921 1.891493 2.204415 2.138273 1.632271 1.331490 1.434868 1.456084 1.480573 1.179465 1.344739 0.961929 1.180685 1.044016 1.084936 1.107060 1.453531 1.162325 1.341463 1.783359 1.256180 1.158922 1.126114 1.599228 1.234060 1.735954 0.968697 1.479411 1.570887 1.255708 1.457255 1.302809 1.263925 1.318300 1.369377 1.229517 1.168019 1.282596 1.733370 1.768741 1.172332 1.322158 1.333339 1.856909 1.523197 1.926929 1.663545 1.996611 1.287130 1.381482 1.299638 2.217364 1.522085 1.700446 1.473365 1.845148 1.908080 1.163867 1.422490 2.446962 1.635618 1.815305 1.923656 1.669355 2.234750 2.009983 2.531493 2.099678 1.685954 1.913524 2.596655 2.116514 2.516915 1.900806 2.644601 2.267127 2.434995 2.508459 2.970378 1.963791 2.034404 2.247604 2.948733 2.510370 2.033826 2.196305 2.153322 1.971026 2.159431 2.075186 2.204508 2.406287 1.754507 1.979719 2.343289 2.510637 2.642374 2.684318 2.530768 3.025005 2.985525 2.514779 2.999528 2.912479 2.854715 2.869600 3.087814 2.948709 2.811809 3.100291 2.901701 2.679634 2.878238 2.828081 3.054695 2.723222 2.687016 2.655851 2.717559 2.541965 2.658305 2.593288 2.721455 2.572683 2.933953 2.620961 2.858624 2.839223 2.752646 2.732236 2.926414 2.587829 2.747869 2.677341 2.622780 3.089825 2.892756 3.029676 3.166809 2.992000 2.852397 3.903493 4.354831 4.062528 5.106120 5.217399 57.402434 57.399023 57.420821 57.393898 57.392356 57.396642 57.412263 57.411352 57.412640 57.388080 57.361268 57.388507 57.388123 57.395988 80.072729 80.072097 80.069359 105.844414 105.841770 8.566057004196D+02 PT4908.100S 2017-08-22T01:12:22.000+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 41 42 O O N N N 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 H H H H H H H -0.230842 -0.256961 -0.237503 -0.187533 -0.212432 -0.002847 -0.455932 -0.455632 -0.414121 -0.414284 -0.395865 0.205575 0.166256 0.048655 0.304149 -0.625985 -0.779706 -0.648979 -0.642823 0.257819 0.268556 0.202715 0.202755 0.269462 0.202269 0.196640 0.196519 0.202270 0.198974 0.204721 0.287669 0.233145 0.232706 0.233338 0.281791 0.232216 0.219492 0.208096 0.239125 0.205975 0.219032 0.241523 0.00000 -10.03843 -10.00240 -9.97541 -9.94005 -9.93762 -9.92900 -9.90777 -9.90450 -9.90450 -9.88330 -9.88329 -9.88092 -9.88000 -9.87999 -0.98114 -0.94389 -0.89422 -0.85367 -0.83753 -0.74347 -0.72831 -0.68662 -0.65963 -0.65318 -0.64896 -0.63079 -0.59731 -0.58168 -0.55109 -0.53909 -0.52908 -0.50908 -0.48613 -0.46105 -0.44478 -0.42936 -0.42156 -0.40261 -0.39804 -0.39532 -0.39372 -0.38712 -0.38266 -0.37865 -0.37634 -0.37209 -0.35782 -0.35371 -0.34943 -0.34585 -0.33463 -0.33400 -0.32659 -0.32554 -0.32097 -0.31710 -0.29497 -0.28914 -0.28798 -0.27172 -0.26171 -0.25745 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0.76134 -0.08411 -0.04533 0.19912 1.17423 0.81433 0.73362 0.71349 0.95102 0.79211 0.95288 0.17346 0.10669 0.20231 1.17415 0.81427 0.72276 0.71593 0.85524 0.97163 0.91958 0.14775 0.24611 0.19500 1.17430 0.81431 0.73241 0.70592 0.95293 0.89729 0.82116 0.21801 0.19056 0.12799 1.17430 0.81431 0.73243 0.70592 0.95294 0.89486 0.82358 0.21815 0.18874 0.12957 0.51003 0.25099 0.51022 0.23879 0.51440 0.28729 0.51440 0.28748 0.51021 0.23860 0.51474 0.28687 0.51344 0.29191 0.51344 0.29198 0.51474 0.28687 0.51522 0.28897 0.51301 0.28868 0.50101 0.20988 0.51101 0.25613 0.51122 0.25662 0.50673 0.26480 0.49934 0.20546 0.50655 0.26425 0.51371 0.26646 0.51344 0.27529 0.50780 0.24828 0.51344 0.27533 0.51372 0.26642 0.50782 0.24810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N 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 H H H H H H H -0.270102 -0.287329 -0.269933 -0.202638 -0.228538 0.040633 -0.437281 -0.437472 -0.398253 -0.398221 -0.391361 0.219634 0.192400 0.054656 0.285112 -0.614114 -0.762397 -0.634881 -0.634812 0.238974 0.250986 0.198310 0.198125 0.251190 0.198392 0.194649 0.194573 0.198390 0.195812 0.198308 0.289109 0.232859 0.232164 0.228469 0.295197 0.229199 0.219828 0.211272 0.243916 0.211232 0.219861 0.244084 0.00000 -1.29849325e+00 3.63267444e-01 1.02675286e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3004 0.9233 0.0261 3.4273 -101.7096 -120.0616 -112.6743 -7.1699 -0.1484 0.0030 9.7723 -8.5797 -1.1925 -7.1699 -0.1484 0.0030 -5.7504 7.5517 -0.1024 -37.8380 23.9224 0.0769 -1.5357 5.1752 0.1470 -0.4734 -4877.5190 -2065.2859 -597.3604 -77.4452 16.2753 -59.4275 -6.3646 16.0198 -5.8651 -1077.2371 -907.6900 -433.9985 -1.2832 4.3277 -13.2963 0 -860.8945083 4.269E-9 2.938E-5 7.26543,-6.378833,-0.886597,-5.3306665,-0.110334,0.0022156 C01 [X(C14H23N3O2)] -1.2984933 0.3632674 0.0102675 @ 0.000029015 -0.000011182 -0.000002042 0.000042937 0.000011309 -0.000001851 0.000113031 -0.000089986 0.000020263 0.000064543 0.000050717 0.000022391 0.000056430 0.000035227 -0.000010808 -0.000039769 -0.000059682 0.000020801 0.000021943 -0.000004876 0.000021757 0.000036824 0.000006752 -0.000034131 -0.000004972 0.000017597 -0.000016687 -0.000007821 0.000008753 0.000008538 0.000001668 -0.000015779 -0.000001759 -0.000032515 0.000016788 -0.000004099 -0.000114260 0.000092764 -0.000050446 -0.000049401 -0.000019823 0.000032546 -0.000068709 -0.000096917 0.000004689 0.000026282 -0.000016545 0.000009932 0.000009529 0.000014595 -0.000017591 0.000005388 -0.000012253 -0.000037355 -0.000027191 0.000054610 -0.000013342 -0.000004377 0.000026598 0.000003350 -0.000016330 -0.000022551 -0.000012794 -0.000004822 0.000013485 0.000003606 -0.000003044 0.000015570 -0.000002608 -0.000024023 -0.000025573 0.000015554 -0.000002783 -0.000018377 0.000014680 0.000003663 0.000002293 0.000001414 0.000001037 0.000003926 -0.000002011 -0.000003078 -0.000018236 -0.000014169 0.000013561 -0.000000196 -0.000001410 -0.000002873 -0.000016544 0.000000933 0.000017419 0.000003392 0.000004725 -0.000024458 -0.000005146 -0.000008965 -0.000007873 0.000019525 -0.000019020 -0.000001525 0.000008146 0.000008772 0.000011777 -0.000018880 0.000008788 0.000004045 0.000030202 0.000007894 -0.000015981 0.000026327 0.000001155 -0.000009608 -0.000003068 0.000022844 -0.000003630 0.000009956 0.000004408 -0.000008105 -0.000015659 -0.000001691 0.000001361 0.000018516 0.000003170 0.000016694 -0.000015775 0.000010569 242.1686999999999 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000116088 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16839.inp" -scrdir="/scratch/" chk=000116088-Freq.chk nprocshared=8 mem=21GB #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 000116088 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 16 16 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000035 0.035178 0.008271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.0751797840 236 548 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707864 0.000000 2.355238 2.353006 0.000000 4.113418 2.342179 2.404512 0.000000 2.878943 5.585023 3.791647 3.740549 0.000000 2.841943 2.781472 1.508343 3.772625 5.058740 0.000000 3.053824 3.852470 2.535226 4.729660 5.494161 1.548768 0.000000 3.051326 3.859253 2.535257 4.731371 5.490380 1.548588 2.570471 0.000000 4.341739 4.778808 3.885311 6.085986 6.971508 2.531817 1.548910 2.994118 0.000000 4.339938 4.783803 3.885030 6.087031 6.968513 2.531247 2.993495 1.548942 2.553503 0.000000 4.494536 5.476976 4.393864 6.733361 7.309970 2.963174 2.557334 2.557661 1.547999 1.548083 0.000000 1.271908 3.673648 1.434609 2.841777 2.515640 2.544741 3.141008 3.139285 4.587228 4.585908 4.954669 0.000000 3.658629 1.267182 1.410606 1.422682 4.318413 2.479730 3.554123 3.557698 4.786236 4.788525 5.429635 2.512728 0.000000 2.412275 4.144620 2.467191 2.421938 1.440525 3.864628 4.489124 4.486875 5.986728 5.984932 6.422292 1.471447 2.877901 0.000000 3.653153 3.631307 2.809060 1.404049 2.451427 4.316995 5.114853 5.114008 6.593826 6.592991 7.156190 2.482404 2.483614 1.388772 0.000000 5.593415 2.740545 3.743678 1.480741 4.959705 4.944906 5.918499 5.923487 7.169017 7.172801 7.885644 4.322098 2.465767 3.781549 2.508600 0.000000 4.941709 4.836770 4.315252 2.496061 2.904682 5.822296 6.583547 6.581464 8.078739 8.076895 8.659161 3.882716 3.834199 2.531021 1.507705 2.870053 0.000000 3.140857 6.354516 4.443382 4.676829 1.484730 5.532815 6.101663 5.550792 7.448307 7.007196 7.482599 3.136769 5.119980 2.462132 3.485159 5.898625 3.887703 0.000000 3.141599 6.353760 4.445132 4.676009 1.484801 5.535686 5.557946 6.100144 7.013929 7.448128 7.485656 3.137668 5.119797 2.462229 3.484579 5.895083 3.887695 2.478155 0.000000 3.898471 2.169745 2.074745 3.828214 5.854945 1.105060 2.162987 2.162962 2.755191 2.754596 3.313751 3.399767 2.408593 4.540241 4.690100 4.731125 6.147563 6.400959 6.404507 0.000000 2.399435 4.620655 2.813553 5.035136 4.992045 2.182540 1.103939 2.841375 2.187402 3.404883 2.840194 2.879224 4.055693 4.232405 5.117813 6.360087 6.539982 5.516535 4.882609 3.079002 0.000000 3.571252 3.681007 2.743437 4.522762 5.586539 2.183754 1.107184 3.521577 2.193420 3.988828 3.517617 3.411537 3.450964 4.538713 4.981548 5.585291 6.372502 6.432484 5.534810 2.486660 1.787960 0.000000 3.567918 3.693331 2.743882 4.526206 5.580613 2.183786 3.521742 1.107199 3.989518 2.193408 3.517875 3.409229 3.457588 4.535352 4.980505 5.594622 6.369278 5.524772 6.428836 2.486825 3.846063 4.347923 0.000000 2.396445 4.626690 2.813849 5.037055 4.988017 2.182582 2.841554 1.103895 3.405357 2.187439 2.840392 2.877589 4.059170 4.230230 5.117219 6.365130 6.538083 4.875970 5.513702 3.079090 2.666938 3.846106 1.787918 0.000000 4.867737 5.669285 4.706567 6.857102 7.472665 3.494380 2.184519 3.997751 1.107043 3.515668 2.193358 5.242376 5.630679 6.602544 7.276962 7.949685 8.724819 8.004814 7.301826 3.769667 2.505692 2.534496 5.038275 4.231852 0.000000 5.126446 4.485107 4.175237 6.151467 7.596001 2.808366 2.186842 3.407602 1.110051 2.830877 2.181129 5.143562 4.784354 6.473095 6.873382 7.051820 8.343609 8.146634 7.735985 2.572440 3.099806 2.500609 4.219529 4.085850 1.780198 0.000000 5.124643 4.490306 4.174653 6.152229 7.592899 2.807506 3.406609 2.186873 2.830638 1.110059 2.181135 5.142071 4.786407 6.471098 6.872255 7.055506 8.341463 7.728703 8.146923 2.571411 4.085097 4.218361 2.500731 3.099838 3.840325 2.655554 0.000000 4.865444 5.676640 4.706500 6.859013 7.468376 3.493907 3.997315 2.184523 3.515605 1.107045 2.193344 5.240826 5.634273 6.600206 7.276071 7.955792 8.722319 7.293568 8.002930 3.769032 4.231647 5.037746 2.534274 2.505869 4.360344 3.840359 1.780195 0.000000 5.590964 6.293351 5.438207 7.732138 8.416048 3.966149 3.517826 3.518043 2.191580 2.191587 1.107388 6.057992 6.387342 7.523591 8.224063 8.816959 9.730238 8.563813 8.567232 4.131116 3.848888 4.359456 4.359547 3.848946 2.535083 2.502322 2.502386 2.534767 0.000000 4.129859 6.096344 4.618481 7.021178 7.008247 3.377402 2.829206 2.829311 2.180223 2.180234 1.109096 4.854871 5.832295 6.314687 7.231261 8.292972 8.702787 7.067670 7.070019 4.006696 2.663398 3.844508 3.844511 2.663413 2.504819 3.092959 3.092942 2.504884 1.782041 0.000000 5.985984 2.175975 3.853846 2.090175 5.808503 4.784487 5.792289 5.791123 6.875332 6.873993 7.616218 4.747587 2.447269 4.512027 3.386844 1.099374 3.950965 6.703987 6.707298 4.332273 6.407153 5.444229 5.442489 6.406256 7.692509 6.597293 6.595526 7.690678 8.462778 8.159106 0.000000 6.082973 3.482528 4.384594 2.137931 5.177742 5.612950 6.373157 6.734562 7.671510 7.972044 8.536443 4.831776 3.192581 4.141391 2.837862 1.103589 2.852307 6.293582 5.920503 5.430349 6.772732 5.875486 6.522201 7.126575 8.345307 7.560777 7.877175 8.813469 9.472988 8.916134 1.796833 0.000000 6.087898 3.504908 4.395652 2.137166 5.165026 5.629601 6.742311 6.398919 7.984885 7.698771 8.556495 4.835443 3.206442 4.134320 2.824260 1.103228 2.820706 5.917198 6.274839 5.449954 7.131453 6.522263 5.908622 6.795505 8.821672 7.891969 7.590241 8.376421 9.494598 8.934067 1.797674 1.799496 0.000000 5.617871 5.040710 4.819363 2.817612 3.672457 6.293720 6.921507 7.241231 8.416515 8.679460 9.162662 4.531614 4.176877 3.270084 2.175256 2.826235 1.105865 4.830733 4.352698 6.520758 6.943249 6.536732 7.098864 7.273969 8.996311 8.609636 8.876693 9.413665 10.213545 9.261048 3.890059 2.384038 2.945517 0.000000 4.891145 5.707862 4.794905 3.386521 2.350142 6.286693 6.937767 6.937882 8.461492 8.461482 8.975172 4.039138 4.596652 2.570285 2.115207 3.953626 1.100487 3.265476 3.258872 6.769306 6.719422 6.787846 6.788450 6.719827 9.044265 8.852508 8.852224 9.044702 10.071051 8.883796 5.021202 3.908081 3.883291 1.800307 0.000000 5.608911 5.048599 4.816925 2.824921 3.659587 6.290781 7.240893 6.913211 8.678847 8.409041 9.157666 4.524929 4.181124 3.262148 2.174544 2.846418 1.106062 4.335194 4.820871 6.520114 7.271571 7.102046 6.526829 6.933068 9.413941 8.878154 8.603596 8.986486 10.208774 9.254476 3.900196 3.008654 2.372452 1.783048 1.798938 0.000000 3.626895 6.135225 4.474614 4.452866 2.125917 5.603933 6.426950 5.510903 7.739532 7.002609 7.693423 3.388902 4.965124 2.662430 3.370569 5.551912 3.694082 1.104193 3.423445 6.361513 5.989122 6.797950 5.264858 4.952420 8.417714 8.342170 7.634797 7.232862 8.760527 7.382033 6.343260 6.071562 5.394632 4.752672 3.222096 3.864300 0.000000 4.084224 7.396546 5.510304 5.590048 2.118118 6.602855 7.078715 6.613201 8.424620 8.040104 8.454933 4.171421 6.150387 3.385124 4.299801 6.723538 4.392940 1.106113 2.702744 7.486694 6.418255 7.373733 6.602663 5.880832 8.913641 9.164199 8.797432 8.285588 9.526858 7.964522 7.601787 7.017635 6.680474 5.271385 3.550424 4.822997 1.788871 0.000000 2.585668 6.450467 4.325402 5.112344 2.172580 5.156265 5.629838 4.973522 6.855964 6.331790 6.739612 2.998060 5.259368 2.865358 4.093626 6.454956 4.777877 1.111197 2.811012 6.121182 4.943482 6.112532 5.059136 4.149700 7.381826 7.641491 7.155456 6.534073 7.792136 6.221686 7.140239 6.928966 6.564423 5.701229 4.266343 5.250212 1.800604 1.802499 0.000000 4.082945 7.396329 5.511289 5.590368 2.117864 6.604344 6.619569 7.074545 8.045790 8.421689 8.455825 4.171263 6.150590 3.385277 4.300421 6.721988 4.394882 2.700690 1.106080 7.489157 5.886499 6.612906 7.367071 6.412360 8.293289 8.803925 9.162033 8.908284 9.528069 7.964431 7.606004 6.690511 6.997628 4.844143 3.546446 5.261385 3.686077 2.451757 3.135663 0.000000 3.631249 6.136469 4.480699 4.452840 2.125952 5.612379 5.523658 6.430991 7.015458 7.745420 7.702487 3.393294 4.967284 2.664106 3.370253 5.546327 3.693058 3.423286 1.104218 6.371089 4.963720 5.280724 6.799815 5.991273 7.247072 7.648630 8.348854 8.421790 8.770269 7.389803 6.350594 5.392340 6.046621 3.882310 3.208705 4.746190 4.237091 3.686407 3.827302 1.788886 0.000000 2.585208 6.446818 4.324799 5.109100 2.172567 5.157110 4.978425 5.627242 6.336538 6.854777 6.741404 2.996964 5.256479 2.863765 4.091171 6.449009 4.776532 2.812614 1.111118 6.122513 4.154554 5.066272 6.108161 4.939840 6.540315 7.160428 7.640569 7.379435 7.794357 6.223111 7.140958 6.559692 6.913615 5.264941 4.260208 5.690384 3.827616 3.141126 2.692175 1.802490 1.800773 0.000000 C14H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:17,18,19,16,11,9,10,7,8,15,6,14,12,13,5,4,3,1,2/E:(2,3)(6,7)(8,9)/CRV:10.3,12.3,13.3,14.3,18.1,19.1/rA:42O1O1NNNCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s1s3;s2s3s4;s5s12;s4s14;s4;s15;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5633097 0.2646133 0.2033392 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= 12880 NPrTT= 64729 LenC2= 11667 LenP2D= 37299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -860.386872332869 -859.932937048053 0.453935284815 -860.700330955615 -0.767393907562 -860.817977107978 -0.117646152363 -860.872864179224 -0.054887071246 -860.892353170705 -0.019488991481 -860.894054646398 -0.001701475693 -860.894219746296 -0.000165099897 -860.894236686885 -0.000016940589 -860.894524000911 -0.000287314026 -860.894517411905 0.000006589006 -860.894524996823 -0.000007584918 -860.894525085643 -0.000000088820 -860.894525185028 -0.000000099385 -860.894525198064 -0.000000013037 -860.894525198234 -0.000000000170 -860.894525198313 -0.000000000079 -860.894525198350 -0.000000000036 -860.894525198 18 8.566056121054e+02 -5.122086311502e+03 1.846510994414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 2818572288 MDV= 2427320306 LenX= 2427320306 LenY= 2427264169 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730717. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.83D+02 1.19D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.03D+02 3.11D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.98D-01 6.62D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.69D-04 1.45D-03. 69 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.41D-08 2.43D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.72D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.11D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.542 -6.965 193.147 0.037 0.044 129.859 324.903 -22.706 403.865 0.136 -0.121 206.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2703S 2017-08-22T01:18:10.000+02:00 -18.74381 -18.73287 -14.06899 -14.05182 -13.99539 -10.03844 -10.00240 -9.97541 -9.94005 -9.93763 -9.92900 -9.90778 -9.90450 -9.90450 -9.88330 -9.88328 -9.88092 -9.88000 -9.87998 -0.98114 -0.94389 -0.89422 -0.85367 -0.83753 -0.74346 -0.72832 -0.68662 -0.65963 -0.65318 -0.64896 -0.63079 -0.59731 -0.58168 -0.55109 -0.53908 -0.52908 -0.50909 -0.48613 -0.46105 -0.44478 -0.42936 -0.42156 -0.40261 -0.39804 -0.39533 -0.39373 -0.38712 -0.38266 -0.37865 -0.37634 -0.37209 -0.35782 -0.35372 -0.34943 -0.34585 -0.33463 -0.33400 -0.32659 -0.32554 -0.32097 -0.31710 -0.29497 -0.28914 -0.28798 -0.27172 -0.26171 -0.25745 -0.22711 -0.22284 -0.20639 -0.20039 -0.16334 -0.06710 -0.03175 0.05582 0.05710 0.06967 0.08625 0.09175 0.10491 0.11021 0.11123 0.11201 0.11866 0.11962 0.12429 0.13242 0.13315 0.13570 0.13653 0.14314 0.15079 0.15599 0.16379 0.16509 0.17246 0.17589 0.17795 0.18068 0.18776 0.19281 0.19509 0.19750 0.20461 0.21005 0.21540 0.21704 0.21927 0.22359 0.22496 0.23074 0.23765 0.23883 0.23906 0.24801 0.25954 0.26267 0.27128 0.27788 0.27999 0.29096 0.30555 0.30687 0.30837 0.32193 0.32505 0.32599 0.32966 0.34408 0.34749 0.35129 0.36599 0.37265 0.37426 0.38005 0.38915 0.39317 0.39419 0.41613 0.42433 0.42725 0.44287 0.44933 0.45932 0.46958 0.47146 0.48743 0.49339 0.49897 0.51210 0.51513 0.52155 0.54072 0.54782 0.56706 0.59013 0.59677 0.64012 0.65930 0.67694 0.68390 0.70253 0.70453 0.73017 0.73410 0.76108 0.77714 0.79593 0.81708 0.82906 0.83401 0.86549 0.87395 0.87911 0.88797 0.90439 0.92550 0.94302 0.94769 0.95483 0.97264 0.98851 0.99843 1.01023 1.02683 1.03328 1.05491 1.06612 1.07998 1.10038 1.10165 1.11836 1.12996 1.13512 1.13647 1.13877 1.16806 1.17469 1.17847 1.18566 1.18745 1.19978 1.21346 1.21563 1.22267 1.24861 1.25440 1.29939 1.34007 1.37621 1.40340 1.44848 1.45355 1.54828 1.62572 1.69573 1.78974 22.34788 22.41839 22.50556 22.54767 22.58244 22.59284 22.60455 22.60788 22.60988 22.63634 22.68040 22.68321 22.69367 22.73399 31.48872 31.54073 31.59137 41.55281 41.60229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N 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 H H H H H H H -0.270066 -0.287303 -0.269941 -0.202645 -0.228532 0.040657 -0.437285 -0.437453 -0.398244 -0.398230 -0.391335 0.219575 0.192360 0.054586 0.285135 -0.614106 -0.762389 -0.634861 -0.634776 0.238963 0.250983 0.198307 0.198119 0.251191 0.198389 0.194645 0.194571 0.198387 0.195804 0.198302 0.289108 0.232857 0.232164 0.228470 0.295205 0.229199 0.219826 0.211270 0.243921 0.211228 0.219859 0.244085 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 O O N N N C C C C C C C C C C C C C C -0.270066 -0.287303 -0.269941 -0.202645 -0.228532 0.279620 0.012005 0.011857 -0.005209 -0.005272 0.002771 0.219575 0.192360 0.054586 0.285135 0.140022 -0.009515 0.040157 0.040396 0.00000 -1.29257885e+00 3.83986774e-01 -2.89553500e-03 2.12542276e+02 -6.96507827e+00 1.93146812e+02 3.69026721e-02 4.38044025e-02 1.29859455e+02 -6.1150 -0.0010 -0.0010 -0.0008 8.2349 11.4986 39.6397 48.4757 57.2817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6060 48.4349 57.2292 74.2841 75.2493 90.3852 132.2654 155.0083 171.1152 176.4200 206.4794 212.7199 215.3844 217.7343 236.7981 237.5267 271.4138 284.8791 331.6931 352.4916 377.9434 395.2939 395.5753 426.5038 440.5058 448.1323 462.9169 472.1839 480.7619 498.3146 585.2033 588.5101 653.5969 702.8286 717.7375 770.1364 787.2526 788.7351 827.0614 844.7562 872.2181 899.5660 918.3452 923.1483 953.1764 982.2647 1034.0722 1035.4287 1045.2867 1049.1787 1062.5807 1064.4252 1077.3741 1080.9661 1098.0569 1109.7380 1114.9450 1121.8254 1140.7684 1165.6446 1184.3356 1193.2029 1198.4579 1224.5965 1247.6762 1259.8887 1263.4774 1286.8961 1309.0395 1328.5227 1333.0705 1336.9284 1340.3838 1345.5778 1354.5997 1370.5056 1382.3621 1404.8071 1410.9467 1431.8472 1434.9714 1445.5706 1454.5841 1461.9681 1462.3499 1464.6043 1469.2946 1470.4102 1478.9569 1479.6184 1482.7778 1488.0849 1500.7494 1504.3313 1555.8802 1608.6516 1622.0738 2936.3896 2942.9796 2965.6609 2965.9623 2973.4809 2980.3922 2994.1399 2996.6020 2998.9540 3027.9814 3028.8416 3029.8412 3030.5421 3030.7659 3040.1679 3059.7344 3069.1439 3072.8337 3077.3574 3077.4660 3087.0060 3109.6844 3129.9622 3.4130 3.4873 2.5999 3.3807 4.2211 1.8048 1.5651 2.6931 3.5248 4.1948 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