Gaussian 09 GINC-KIMIK2023 CBGUSER 000103475 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20598.inp" -scrdir="/scratch/" chk=000103475.chk nprocshared=4 mem=7GB #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 000103475 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R44 R45 R46 R47 1 1 2 2 3 4 4 4 4 5 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 23 18 23 3 14 17 6 7 9 10 6 8 11 24 14 8 12 13 25 26 27 28 29 30 31 32 33 15 34 16 35 36 16 37 38 18 19 20 21 39 22 40 22 41 42 43 44 45 1.3627 1.426 1.2487 1.3614 1.4059 1.5365 1.5163 1.5362 1.536 1.5258 1.5061 1.5271 1.0972 1.3408 1.4025 1.3899 1.3886 1.0958 1.0969 1.0964 1.097 1.096 1.0963 1.0957 1.094 1.0967 1.3962 1.0851 1.3956 1.0849 1.0883 1.4013 1.0866 1.0867 1.392 1.392 1.3949 1.3948 1.0868 1.3949 1.0844 1.3949 1.0861 1.0861 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 3 2 6 6 6 7 7 9 6 6 6 8 8 11 4 4 5 4 4 8 5 5 7 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 7 7 15 8 8 16 2 2 6 12 12 16 13 13 15 3 3 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 43 43 44 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 14 17 7 9 10 9 10 10 8 11 24 11 24 24 5 14 14 8 12 12 7 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 6 36 36 16 37 37 15 38 38 18 19 19 17 20 20 21 39 39 22 40 40 22 41 41 21 42 42 43 44 45 44 45 45 117.0052 114.2804 109.7904 102.763 111.5367 110.8975 110.5377 110.3613 110.516 103.3739 112.7829 109.4575 111.9764 108.4081 110.544 110.5363 125.529 123.915 111.5425 127.9775 120.48 111.7191 127.3808 120.8958 111.5906 111.5246 111.4402 107.6555 107.1493 107.2402 111.6067 111.4455 111.4048 107.6103 107.2282 107.3123 111.0079 111.9817 111.5587 106.9228 107.2984 107.8251 118.8205 121.142 120.0375 118.6876 121.104 120.2083 124.7931 116.8154 118.39 120.565 119.7754 119.6594 120.548 119.7891 119.6628 120.3984 119.1896 120.412 120.9761 119.2309 119.793 119.7952 120.7363 119.4685 119.9992 124.1527 115.848 119.9982 120.009 119.9928 120.0022 120.0767 119.9211 111.6567 111.6576 107.0791 112.4323 106.8078 106.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 23 23 18 18 18 14 3 3 2 2 7 7 9 9 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 8 8 11 11 24 24 6 6 11 11 24 24 6 6 6 8 8 8 24 24 24 4 4 5 5 4 4 12 12 4 4 8 8 5 5 7 7 7 7 34 34 8 8 35 35 12 12 37 37 3 3 19 19 3 3 18 18 1 1 17 17 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 23 23 23 3 14 14 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 17 20 43 44 45 17 6 36 18 19 5 14 5 14 5 14 8 12 8 12 8 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 14 4 14 4 14 7 13 7 13 7 13 31 32 33 31 32 33 31 32 33 2 36 2 36 5 13 5 13 15 34 15 34 16 35 16 35 16 37 16 37 15 38 15 38 13 38 13 38 1 20 1 20 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 -179.9967 -0.0374 63.4374 -63.392 -179.9808 179.9957 -179.9949 0.4663 90.0091 -90.0059 -2.5233 175.9071 -120.9546 57.4759 115.4045 -66.165 1.6025 -178.4724 120.7332 -59.3417 -116.7031 63.2219 -64.704 55.7412 175.554 -178.3741 -57.9289 61.8839 59.1528 179.5979 -60.5893 -55.8667 64.4773 -175.6959 57.3329 177.6769 -62.4963 179.9093 -59.7467 60.0801 2.4821 -175.9787 -118.6534 62.8858 117.838 -60.6227 -1.4643 177.7805 120.2151 -60.5401 -117.5672 61.6776 174.9418 -65.6344 55.3245 58.8361 178.2599 -60.7812 -62.1539 57.2699 178.2288 -178.2365 1.2956 -0.0078 179.5244 -0.1 -179.4007 179.9685 0.6678 179.7313 -0.1823 -0.3495 179.7369 -179.7433 0.1465 -0.5609 179.3289 -0.0528 -179.9323 179.8618 -0.0176 0.1557 -179.9049 -179.735 0.2043 0.1506 -179.7888 -179.9698 0.0908 -0.037 -179.9962 179.9781 0.019 179.9933 -0.0245 -0.0217 179.9605 -179.9571 0.0243 0.0027 179.9841 0.0027 -179.99 -179.9798 0.0276 -0.0217 179.9955 179.9954 0.0126 0.0189 -179.9982 -179.9884 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14060 LenP2D= 43878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00289 0.00291 0.00402 0.00426 0.00905 0.01092 0.01270 0.01427 0.01580 0.01723 0.02076 0.02096 0.02116 0.02119 0.02121 0.02153 0.02158 0.02161 0.02171 0.02182 0.02188 0.02193 0.02198 0.02215 0.02306 0.02502 0.02789 0.03300 0.04203 0.04619 0.04830 0.05462 0.05476 0.05513 0.05573 0.05610 0.05663 0.05954 0.06455 0.07971 0.08167 0.09955 0.10737 0.11630 0.13882 0.14437 0.15498 0.15780 0.15852 0.15981 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16017 0.16023 0.16057 0.16074 0.16084 0.16150 0.16434 0.18618 0.20957 0.21530 0.21984 0.22005 0.22586 0.22629 0.23163 0.24179 0.24601 0.24625 0.26367 0.27797 0.28256 0.28621 0.28994 0.29631 0.30616 0.31499 0.31813 0.33403 0.33815 0.34006 0.34024 0.34031 0.34050 0.34095 0.34116 0.34137 0.34163 0.34203 0.34207 0.34299 0.34395 0.35081 0.35205 0.35224 0.35277 0.35291 0.35349 0.35398 0.35630 0.35805 0.36898 0.39310 0.40162 0.41851 0.42616 0.42915 0.44381 0.44877 0.46076 0.46444 0.46931 0.46974 0.47106 0.48010 0.49855 0.53679 0.56001 0.58489 0.78910 RFO step: Lambda=-2.63549404D-08. 1 2 0.00077632 0.00000028 0.00000014 0.00000009 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 R44 R45 R46 R47 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 D113 2.63362 2.77098 2.49357 2.65886 2.69521 2.91560 2.89870 2.94080 2.95140 2.89559 2.88177 2.94597 2.09407 2.58981 2.67608 2.66485 2.66488 2.08819 2.08614 2.08973 2.08670 2.08839 2.09002 2.08941 2.08388 2.08788 2.67504 2.07276 2.67489 2.07225 2.08157 2.67731 2.07111 2.07114 2.71676 2.69032 2.68264 2.65567 2.06852 2.66587 2.06661 2.67601 2.06933 2.07087 2.09255 2.09261 2.07780 2.05503 1.96273 1.99202 1.77954 1.95399 1.93457 1.94760 1.93598 1.90972 1.79326 1.97195 1.91473 1.96614 1.95042 1.86838 1.94627 2.15421 2.18269 1.95069 2.23000 2.10249 1.94471 2.23560 2.10267 1.93636 1.93781 1.92453 1.89059 1.88362 1.88929 1.93990 1.93031 1.92318 1.89074 1.88772 1.89060 1.92609 1.91277 1.93505 1.90303 1.88559 1.90073 2.08041 2.10910 2.09366 2.08058 2.10556 2.09705 2.10154 2.05059 2.13100 2.10032 2.09317 2.08970 2.09988 2.09384 2.08946 2.04041 2.17008 2.07252 2.03755 2.15649 2.08912 2.11640 2.04583 2.12093 2.09825 2.10227 2.08267 2.08616 2.09998 2.09704 2.10392 2.08272 2.09654 1.94461 1.94422 1.82830 1.91460 1.91531 1.91506 -3.13467 0.01407 1.06306 -1.08122 3.13276 -3.10972 -3.12651 0.02636 -3.04898 0.11370 -0.12545 3.00956 -2.20939 0.92561 1.93606 -1.21212 0.06426 -3.08115 2.15271 -0.99270 -1.99624 1.14153 -1.12093 0.98246 3.07637 -3.10304 -0.99965 1.09426 1.03089 3.13428 -1.05499 -0.98096 1.11996 -3.07337 0.98283 3.08376 -1.10958 3.13896 -1.04330 1.04654 0.13642 -2.99846 -1.98693 1.16138 2.21311 -0.92177 -0.09394 3.06971 2.03335 -1.08618 -2.14551 1.01814 3.09324 -1.09401 1.00473 1.07052 -3.11674 -1.01800 -1.08024 1.01569 3.11443 -3.11111 0.01867 0.02300 -3.13041 0.01898 3.14043 -3.11911 0.00234 3.14144 0.00396 -0.00427 3.14144 3.11957 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0.00000 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00008 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00006 0.00010 -0.00001 0.00004 -0.00011 -0.00009 -0.00004 -0.00002 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00006 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00011 -0.00008 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00005 -0.00006 0.00007 0.00002 -0.00017 0.00013 -0.00009 0.00013 -0.00001 0.00003 -0.00002 0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 0.00012 -0.00008 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00007 -0.00006 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00008 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00051 -0.00069 0.00070 0.00068 0.00066 -0.00027 0.00013 0.00025 -0.00108 -0.00124 0.00041 0.00027 0.00059 0.00045 0.00063 0.00048 -0.00036 -0.00025 -0.00059 -0.00049 -0.00057 -0.00047 0.00000 -0.00002 -0.00004 0.00014 0.00012 0.00010 0.00004 0.00002 0.00001 -0.00012 -0.00008 -0.00011 0.00004 0.00008 0.00005 0.00001 0.00005 0.00002 -0.00032 -0.00017 -0.00032 -0.00017 -0.00029 -0.00014 0.00009 0.00018 0.00008 0.00017 0.00000 0.00009 0.00033 0.00034 0.00028 0.00032 0.00033 0.00026 0.00038 0.00039 0.00032 0.00025 0.00012 0.00008 -0.00004 0.00018 0.00010 0.00009 0.00000 -0.00012 -0.00013 -0.00001 -0.00002 -0.00009 -0.00004 0.00000 0.00006 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00006 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00026 -0.00009 -0.00011 0.00006 0.00013 0.00011 -0.00003 -0.00005 0.00015 0.00018 -0.00003 0.00000 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00004 0.00005 0.00007 0.00008 2.63357 2.77092 2.49360 2.65884 2.69520 2.91559 2.89869 2.94090 2.95132 2.89560 2.88177 2.94601 2.09406 2.58983 2.67608 2.66488 2.66488 2.08819 2.08614 2.08973 2.08670 2.08839 2.09003 2.08941 2.08389 2.08790 2.67504 2.07276 2.67490 2.07225 2.08158 2.67732 2.07111 2.07115 2.71681 2.69033 2.68267 2.65566 2.06854 2.66585 2.06663 2.67605 2.06933 2.07088 2.09257 2.09261 2.07781 2.05498 1.96267 1.99209 1.77956 1.95382 1.93470 1.94751 1.93610 1.90972 1.79329 1.97193 1.91480 1.96613 1.95041 1.86833 1.94628 2.15417 2.18271 1.95071 2.22998 2.10248 1.94469 2.23560 2.10269 1.93635 1.93778 1.92451 1.89059 1.88366 1.88931 1.93993 1.93036 1.92317 1.89073 1.88771 1.89056 1.92621 1.91268 1.93508 1.90301 1.88556 1.90071 2.08042 2.10909 2.09367 2.08057 2.10555 2.09705 2.10152 2.05059 2.13101 2.10031 2.09318 2.08969 2.09988 2.09384 2.08946 2.04042 2.17008 2.07250 2.03761 2.15643 2.08912 2.11641 2.04581 2.12094 2.09826 2.10219 2.08274 2.08617 2.09999 2.09702 2.10392 2.08276 2.09650 1.94460 1.94427 1.82826 1.91459 1.91530 1.91508 -3.13518 0.01338 1.06376 -1.08053 3.13342 -3.11000 -3.12637 0.02662 -3.05005 0.11246 -0.12504 3.00982 -2.20880 0.92606 1.93668 -1.21164 0.06391 -3.08141 2.15212 -0.99319 -1.99681 1.14106 -1.12093 0.98244 3.07633 -3.10290 -0.99953 1.09436 1.03093 3.13431 -1.05499 -0.98109 1.11988 -3.07349 0.98287 3.08384 -1.10953 3.13897 -1.04325 1.04656 0.13610 -2.99863 -1.98724 1.16121 2.21282 -0.92191 -0.09385 3.06989 2.03343 -1.08602 -2.14551 1.01823 3.09358 -1.09367 1.00501 1.07083 -3.11641 -1.01773 -1.07987 1.01608 3.11475 -3.11086 0.01880 0.02308 -3.13045 0.01916 3.14053 -3.11902 0.00235 3.14132 0.00383 -0.00428 3.14142 3.11948 -0.02483 0.00181 3.14068 0.00209 -3.13784 3.13962 -0.00031 -0.00398 3.13586 3.14031 -0.00303 0.00205 -3.13780 -3.14121 0.00213 0.02613 -3.12214 -3.13516 -0.00026 3.11980 -0.01459 -0.00052 -3.13490 3.13488 -0.00639 0.00045 -3.14082 0.00109 -3.13586 3.13516 -0.00179 0.00012 3.13869 3.14140 -0.00322 -0.00088 -3.13943 3.13607 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003762 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.512669e-08 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 R44 R45 R46 R47 1 1 2 2 3 4 4 4 4 5 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 23 18 23 3 14 17 6 7 9 10 6 8 11 24 14 8 12 13 25 26 27 28 29 30 31 32 33 15 34 16 35 36 16 37 38 18 19 20 21 39 22 40 22 41 42 43 44 45 1.3936 1.4663 1.3195 1.407 1.4262 1.5429 1.5339 1.5562 1.5618 1.5323 1.525 1.5589 1.1081 1.3705 1.4161 1.4102 1.4102 1.105 1.1039 1.1058 1.1042 1.1051 1.106 1.1057 1.1027 1.1049 1.4156 1.0969 1.4155 1.0966 1.1015 1.4168 1.096 1.096 1.4376 1.4237 1.4196 1.4053 1.0946 1.4107 1.0936 1.4161 1.095 1.0959 1.1073 1.1074 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 3 2 6 6 6 7 7 9 6 6 6 8 8 11 4 4 5 4 4 8 5 5 7 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 7 7 15 8 8 16 2 2 6 12 12 16 13 13 15 3 3 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 43 43 44 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 14 17 7 9 10 9 10 10 8 11 24 11 24 24 5 14 14 8 12 12 7 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 6 36 36 16 37 37 15 38 38 18 19 19 17 20 20 21 39 39 22 40 40 22 41 41 21 42 42 43 44 45 44 45 45 117.7445 112.4559 114.1345 101.9603 111.9554 110.8428 111.5894 110.9234 109.4192 102.7465 112.9845 109.706 112.6517 111.7509 107.0501 111.513 123.427 125.0588 111.7662 127.7693 120.4641 111.4236 128.0903 120.4743 110.9451 111.0281 110.2673 108.3226 107.9237 108.2485 111.1479 110.5984 110.1903 108.3316 108.1586 108.3236 110.3566 109.5935 110.8701 109.0354 108.0363 108.904 119.1989 120.8426 119.958 119.2083 120.6394 120.152 120.4093 117.4902 122.0972 120.3392 119.9299 119.7309 120.3145 119.9681 119.7173 116.9066 124.3363 118.7464 116.7429 123.5579 119.6979 121.2606 117.2176 121.5205 120.2208 120.451 119.3283 119.5284 120.3197 120.1513 120.5459 119.3311 120.1228 111.4177 111.3955 104.754 109.6987 109.739 109.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 23 23 18 18 18 14 3 3 2 2 7 7 9 9 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 8 8 11 11 24 24 6 6 11 11 24 24 6 6 6 8 8 8 24 24 24 4 4 5 5 4 4 12 12 4 4 8 8 5 5 7 7 7 7 34 34 8 8 35 35 12 12 37 37 3 3 19 19 3 3 18 18 1 1 17 17 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 18 18 23 23 23 3 14 14 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 17 20 43 44 45 17 6 36 18 19 5 14 5 14 5 14 8 12 8 12 8 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 14 4 14 4 14 7 13 7 13 7 13 31 32 33 31 32 33 31 32 33 2 36 2 36 5 13 5 13 15 34 15 34 16 35 16 35 16 37 16 37 15 38 15 38 13 38 13 38 1 20 1 20 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 -179.6032 0.8062 60.9091 -61.9493 179.494 -178.174 -179.1356 1.5106 -174.6934 6.5144 -7.1877 172.4348 -126.5889 53.0336 110.9279 -69.4495 3.682 -176.537 123.3412 -56.8777 -114.3761 65.405 -64.2245 56.291 176.263 -177.7912 -57.2757 62.6964 59.0657 179.5813 -60.4467 -56.205 64.1692 -176.0914 56.312 176.6863 -63.5743 179.8489 -59.7768 59.9626 7.8161 -171.7991 -113.8427 66.5422 126.8019 -52.8133 -5.3823 175.8815 116.5026 -62.2336 -122.9287 58.3351 177.2299 -62.682 57.5669 61.336 -178.5758 -58.3269 -61.8934 58.1947 178.4437 -178.2534 1.07 1.3176 -179.359 1.0875 179.9335 -178.7117 0.1342 179.9913 0.2269 -0.2445 179.991 178.7382 -1.4204 0.1032 179.9446 0.1195 -179.7848 179.886 -0.0182 -0.2278 179.6708 179.9301 -0.1714 0.1172 -179.7816 -179.9783 0.1229 1.5124 -178.8804 -179.6251 -0.0179 178.7438 -0.8421 -0.0277 -179.6136 179.6068 -0.3766 0.0277 -179.9556 0.0631 -179.6692 179.6311 -0.1012 0.0078 179.835 179.9913 -0.1815 -0.053 -179.8788 179.6797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 284.2267999999998 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264858 0.000000 2.805111 1.248687 0.000000 6.468826 3.830272 4.747987 0.000000 5.553885 2.972656 4.213499 2.516650 0.000000 5.197290 2.394630 3.461757 1.536453 1.525799 0.000000 7.322254 4.753337 5.844647 1.516280 2.408049 2.385192 0.000000 6.887134 4.393806 5.606976 2.414113 1.506076 2.378947 1.402528 0.000000 6.429165 4.409594 5.117724 1.536245 3.623627 2.540414 2.508695 3.506520 0.000000 7.371865 4.461320 5.198423 1.535951 3.566772 2.530491 2.505772 3.470804 2.524504 0.000000 5.973879 3.196422 4.361557 3.612540 1.527113 2.542583 3.507500 2.514306 4.928367 4.188811 0.000000 8.622519 6.133686 7.200594 2.612375 3.720980 3.751986 1.389878 2.424129 3.183313 3.208878 4.714122 0.000000 7.859227 5.563719 6.804685 3.729711 2.595308 3.740998 2.427997 1.388558 4.707046 4.681642 3.196194 2.820563 0.000000 4.226953 1.361401 2.193328 2.559814 2.531539 1.340785 3.690814 3.676120 3.138117 3.191184 3.162617 5.025311 4.999403 0.000000 9.419245 7.017541 8.167717 3.850268 4.269812 4.727271 2.398311 2.774381 4.464419 4.480313 5.101434 1.396154 2.428815 6.057498 0.000000 9.080884 6.777340 7.997189 4.283131 3.833950 4.722923 2.778760 2.395045 5.089227 5.084352 4.479210 2.429510 1.395590 6.046767 1.401271 0.000000 2.397357 2.173571 1.405863 5.977259 4.977061 4.568074 6.920775 6.459905 6.407835 6.479763 4.867466 8.303541 7.514347 3.433951 9.148500 8.802896 0.000000 1.362709 3.039522 2.427899 6.720909 5.587198 5.314849 7.576799 7.040654 6.956183 7.444069 5.654230 8.939988 8.002713 4.268320 9.717407 9.302288 1.392023 0.000000 3.666149 3.024138 2.413112 6.714163 5.572515 5.296181 7.597983 7.059956 7.363496 7.004910 5.078810 8.979382 8.044581 4.249195 9.772684 9.359515 1.392041 2.416060 0.000000 2.378915 4.267921 3.700261 8.005522 6.634375 6.549605 8.767932 8.100663 8.307494 8.721214 6.511636 10.135647 8.942374 5.566074 10.822297 10.286188 2.411033 1.394909 2.789799 0.000000 4.152441 4.256906 3.690519 7.999774 6.621928 6.534382 8.786155 8.117357 8.651341 8.349416 6.018665 10.170320 8.979774 5.551345 10.871866 10.337880 2.411005 2.789814 1.394827 2.416067 0.000000 3.654001 4.759790 4.189783 8.573191 7.094322 7.079624 9.314965 8.589440 9.068715 9.121817 6.672806 10.699747 9.394640 6.105708 11.357968 10.769012 2.783971 2.415996 2.415995 1.394854 1.394949 0.000000 1.426048 4.622015 4.229804 7.628715 6.614869 6.402421 8.371286 7.872581 7.466569 8.645607 7.085428 9.618722 8.720347 5.545841 10.327039 9.922151 3.675101 2.378102 4.792447 2.691940 4.955676 4.086287 0.000000 4.954852 2.987437 4.192329 3.230637 1.097232 2.155767 3.108295 2.125055 3.987588 4.477261 2.170718 4.343177 2.911603 2.854019 4.770505 4.194674 4.781393 5.125890 5.522578 6.114047 6.450166 6.711506 5.860660 0.000000 6.050829 4.208526 4.666648 2.190856 4.189233 2.846729 3.472005 4.375759 1.095838 2.782782 5.377183 4.219014 5.656999 2.962218 5.532643 6.136885 6.016871 6.586639 7.005138 7.972981 8.321980 8.746612 7.130757 4.518543 0.000000 6.038515 4.452882 5.203558 2.190816 3.572398 2.775870 2.760933 3.473401 1.096872 3.490221 5.031439 3.439865 4.549058 3.370802 4.517534 4.980338 6.379059 6.720126 7.450318 8.035508 8.655358 8.913206 6.926237 3.636685 1.770057 0.000000 7.488849 5.482683 6.173642 2.189398 4.460954 3.499635 2.790625 4.026742 1.096391 2.792165 5.740250 2.965344 5.069616 4.182342 4.266626 5.157549 7.484903 8.044382 8.415355 9.399832 9.719126 10.160210 8.489962 4.882958 1.763935 1.765800 0.000000 7.680452 4.548616 5.347981 2.191670 3.475861 2.765413 2.753956 3.410633 3.491027 1.096989 3.705641 3.475119 4.501824 3.462884 4.538867 4.967606 6.511470 7.575254 6.837389 8.766258 8.137032 9.014391 8.990237 4.516470 3.797837 4.349852 3.803372 0.000000 7.061872 4.255038 4.748686 2.188887 4.131853 2.830707 3.468660 4.342269 2.785274 1.095973 4.680686 4.240606 5.631649 3.011654 5.546698 6.131255 6.086284 7.104724 6.606808 8.405505 7.988996 8.793473 8.380997 4.960515 2.594513 3.796404 3.149219 1.769751 0.000000 8.336224 5.524436 6.240424 2.188638 4.415816 3.492113 2.791403 3.998752 2.787458 1.096315 5.100404 2.998158 5.050563 4.221695 4.289374 5.158498 7.546782 8.481905 8.091441 9.778091 9.441300 10.208198 9.574666 5.305556 3.136722 3.801186 2.606884 1.765697 1.765833 0.000000 6.589856 4.117653 5.276254 4.436894 2.175429 3.492291 4.002346 2.772424 5.730972 5.075934 1.095743 5.043268 2.950987 4.192637 5.133359 4.248062 5.604786 6.258844 5.740896 6.965485 6.503971 7.076704 7.572630 2.536358 6.290151 5.725349 6.481239 4.539994 5.674846 5.893986 0.000000 5.263190 2.601371 3.642826 4.199711 2.186242 2.866821 4.387376 3.473233 5.396836 4.726587 1.094015 5.673200 4.212075 3.006359 6.147338 5.533330 3.938514 4.766047 4.037113 5.544039 4.931390 5.615725 6.400459 2.519486 5.658929 5.476599 6.315587 4.284347 4.995844 5.735724 1.759375 0.000000 6.732072 3.682791 4.749031 3.552966 2.183004 2.782400 3.493801 2.796191 5.021468 3.724271 1.096661 4.589963 3.505855 3.430582 5.043180 4.591324 5.374717 6.339765 5.438240 7.228346 6.452106 7.277744 7.933472 3.090413 5.447737 5.344947 5.724084 3.008078 4.237381 4.590433 1.765769 1.770327 0.000000 9.141520 6.673573 7.639105 2.896381 4.568492 4.291499 2.160814 3.414278 3.130656 3.181977 5.580351 1.085099 3.905627 5.448702 2.154847 3.411384 8.839624 9.509089 9.547251 10.765360 10.798994 11.357295 10.160776 5.210530 4.080450 3.565237 2.562807 3.636345 4.125442 2.630472 6.012746 6.485373 5.361176 0.000000 7.824800 5.717996 6.963514 4.572346 2.875877 4.271280 3.416410 2.159087 5.571336 5.538518 3.143899 3.905471 1.084932 5.402813 3.411797 2.156014 7.482727 7.890013 7.933468 8.691061 8.730444 9.083793 8.602134 2.957030 6.460319 5.324362 6.037785 5.264231 6.426395 6.011830 2.559952 4.060222 3.634707 4.990517 0.000000 4.504751 2.091539 2.371709 2.766759 3.505161 2.090372 4.158339 4.454002 2.993502 3.093812 4.161142 5.373509 5.826297 1.088290 6.553716 6.743103 3.767797 4.626041 4.609398 5.978356 5.965417 6.544705 5.837265 3.860921 2.459963 3.414855 3.961342 3.572875 2.577550 4.036262 5.218829 4.010429 4.263321 5.591894 6.340265 0.000000 10.447062 8.075365 9.207921 4.754229 5.355694 5.755081 3.385166 3.860920 5.215564 5.242853 6.158072 2.153292 3.408700 7.072899 1.086591 2.156652 10.216264 10.781116 10.845204 11.895840 11.953861 12.443411 11.330663 5.839081 6.277055 5.286358 4.824340 5.326006 6.302537 4.860338 6.149404 7.214524 6.043251 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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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13220 0.85948 0.93873 0.87950 1.23132 1.25483 0.98919 0.39594 0.41998 0.13198 1.15980 0.83003 0.90189 0.79955 0.93100 1.16386 0.81363 -0.06867 0.23496 0.24336 1.15982 0.83013 0.89833 0.86383 0.91521 1.12253 0.85273 -0.07721 0.25367 0.25889 1.17429 0.81374 0.72041 0.60073 0.85456 0.88327 0.87305 0.14421 -0.03343 0.00690 1.17422 0.81396 0.72143 0.65166 0.89052 0.86671 0.91160 0.08053 0.08856 0.17898 1.17452 0.81372 0.76398 0.40073 0.93770 0.88922 0.71046 -0.07299 -0.18940 0.14117 1.17435 0.81366 0.75432 0.41444 0.92783 0.89802 0.78597 -0.09297 -0.16775 0.17298 1.17435 0.81370 0.75484 0.40915 0.90775 0.91978 0.78466 -0.10482 -0.14553 0.17600 1.17424 0.81421 0.72689 0.70012 0.93087 0.88044 0.90698 0.22251 0.17412 0.20389 1.17424 0.81420 0.72712 0.69907 0.92833 0.92459 0.86429 0.22227 0.24583 0.13494 1.17422 0.81424 0.72651 0.70054 0.94473 0.89151 0.88747 0.24782 0.18468 0.17230 1.17431 0.81397 0.75100 0.52822 0.93120 0.92896 0.78767 0.08351 0.21249 0.23682 1.17431 0.81398 0.75057 0.53685 0.92795 0.93258 0.78758 0.07935 0.19895 0.23348 1.17425 0.81391 0.75500 0.50873 0.90110 0.93275 0.83358 0.13422 0.25950 0.23822 1.17437 0.81411 0.75436 0.51780 0.94044 0.90533 0.77925 0.16133 -0.01460 0.22153 1.17438 0.81411 0.75486 0.51717 0.92503 0.91931 0.77970 0.03221 0.09723 0.23469 1.17423 0.81378 0.76433 0.32441 0.87155 0.83715 0.93169 0.01115 0.11456 -0.08549 1.17433 0.81389 0.77560 0.26895 0.90583 0.84159 0.83875 0.08776 0.13616 -0.03837 1.17434 0.81405 0.75355 0.52132 0.88362 0.83067 0.92437 0.15661 0.14872 0.15334 1.17426 0.81410 0.74857 0.50214 0.87771 0.84889 0.93840 0.14859 0.18096 0.12514 1.17435 0.81416 0.75310 0.50231 0.87111 0.83921 0.92422 0.06889 0.18244 0.10187 1.17437 0.81409 0.75282 0.53073 0.88550 0.83266 0.90894 0.17457 0.19847 0.00268 1.17428 0.81429 0.74857 0.67919 0.91459 0.97738 0.77552 0.17033 0.20337 0.10529 0.51334 0.22679 0.51500 0.25912 0.51293 0.25159 0.51459 0.26598 0.51338 0.25407 0.51490 0.25789 0.51457 0.26340 0.51597 0.26783 0.51152 0.21980 0.51334 0.26964 0.52189 0.22873 0.52158 0.22645 0.51883 0.23678 0.52061 0.24986 0.52065 0.24930 0.51672 0.23920 0.51985 0.23086 0.52034 0.24885 0.52114 0.25064 0.51645 0.26087 0.51647 0.26064 0.51658 0.23353 0.5921 0.5988 -1.4704 1.6945 -119.5336 -132.5157 -126.4179 -8.0041 9.8392 0.0493 6.6221 -6.3599 -0.2622 -8.0041 9.8392 0.0493 -31.7049 12.0845 -15.1044 24.0114 24.3171 -60.0454 -59.1377 1.5726 -5.4609 -24.9395 -10143.6516 -1499.5143 -1156.0973 -160.6033 144.9717 71.3099 -27.5674 55.5766 39.2684 -1994.2865 -1900.5507 -457.3211 9.1831 -43.9302 14.9202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.024503 0.000000 2.710545 1.319538 0.000000 7.251962 3.854108 4.831999 0.000000 6.975812 2.963244 4.275386 2.542091 0.000000 6.141435 2.410379 3.542754 1.542868 1.532282 0.000000 8.504283 4.767571 5.927654 1.533925 2.430744 2.390452 0.000000 8.372062 4.397007 5.682275 2.443223 1.524968 2.388417 1.416122 0.000000 7.359477 4.431884 5.175414 1.556202 3.712968 2.568581 2.555653 3.583449 0.000000 7.467137 4.518063 5.315318 1.561816 3.567519 2.556258 2.550157 3.505595 2.545035 0.000000 7.027626 3.263967 4.481592 3.621094 1.558942 2.577540 3.533234 2.566512 4.997504 4.124884 0.000000 9.836230 6.166629 7.301445 2.644102 3.764135 3.776751 1.410180 2.453354 3.224289 3.278946 4.757118 0.000000 9.605287 5.585582 6.897917 3.776236 2.639598 3.774073 2.453493 1.410196 4.803239 4.731608 3.284173 2.846265 0.000000 4.789342 1.407009 2.266980 2.566753 2.576541 1.370469 3.715494 3.718598 3.114232 3.226333 3.257454 5.063718 5.068098 0.000000 10.906996 7.062850 8.283190 3.903465 4.332083 4.771690 2.437235 2.818772 4.536296 4.562385 5.176450 1.415568 2.456688 6.122201 0.000000 10.804128 6.818061 8.109265 4.342413 3.896654 4.770780 2.819166 2.437298 5.185137 5.158726 4.572166 2.457059 1.415490 6.124107 1.416771 0.000000 2.410864 2.305290 1.426244 6.115777 5.123365 4.712982 7.069129 6.612471 6.509363 6.643334 5.105162 8.467308 7.689782 3.566849 9.333795 8.992628 0.000000 1.393649 3.607408 2.440658 7.270819 6.511524 5.962743 8.346302 7.986668 7.534988 7.661092 6.458284 9.729999 9.102816 4.707010 10.666844 10.387646 1.437649 0.000000 3.711254 2.772236 2.520229 6.552936 5.019937 5.038548 7.238955 6.517983 7.093625 7.235684 4.856958 8.636278 7.392202 4.175606 9.314230 8.765244 1.423657 2.462175 0.000000 2.478864 4.774518 3.746764 8.557266 7.544210 7.179605 9.539798 9.048002 8.860259 8.990925 7.371104 10.937613 10.062363 5.993104 11.792384 11.397898 2.470687 1.419594 2.825679 0.000000 4.237130 4.176131 3.795407 7.948755 6.298825 6.426799 8.581428 7.778170 8.479448 8.622834 6.016508 9.970314 8.543313 5.579200 10.578954 9.938005 2.465393 2.844950 1.405318 2.454789 0.000000 3.751834 4.995876 4.266500 8.847864 7.450697 7.372144 9.639271 8.954034 9.270682 9.409709 7.180006 11.040983 9.812646 6.350242 11.749598 11.193881 2.842063 2.453850 2.437584 1.410720 1.416082 0.000000 1.466341 5.490696 4.176366 8.620689 8.439483 7.573107 9.918692 9.828805 8.645587 8.748562 8.455476 11.230282 11.070047 6.212184 12.333650 12.261402 3.752406 2.448489 4.910548 2.863353 5.127965 4.273917 0.000000 6.835606 2.868925 4.149895 3.324483 1.108135 2.172773 3.207624 2.192243 4.180885 4.529546 2.161320 4.470782 2.993831 2.860979 4.909163 4.314103 4.796758 6.220079 4.495675 7.143245 5.703684 6.922824 8.296733 0.000000 6.612807 4.223396 4.704856 2.207328 4.259282 2.866973 3.517037 4.442304 1.105025 2.788393 5.417119 4.269752 5.746787 2.912313 5.611347 6.232994 6.086484 6.955102 6.866469 8.323391 8.240145 8.883036 7.820627 4.680857 0.000000 7.481790 4.461802 5.240448 2.207563 3.695124 2.805274 2.800188 3.561435 1.103938 3.517901 5.156006 3.461641 4.658772 3.340713 4.576941 5.077726 6.464320 7.535345 6.921824 8.790607 8.262935 9.105879 8.785153 3.883825 1.790738 0.000000 8.342549 5.511975 6.241276 2.199290 4.542791 3.523811 2.832220 4.099775 1.105836 2.789768 5.787617 2.999488 5.162451 4.165482 4.333934 5.250616 7.594419 8.589718 8.193521 9.931729 9.581872 10.368883 9.584919 5.086635 1.787758 1.790558 0.000000 7.672986 4.615885 5.485033 2.214273 3.441167 2.789917 2.786861 3.422557 3.517981 1.104236 3.590729 3.541384 4.526333 3.526285 4.613304 5.024430 6.703639 7.760560 7.178376 9.025432 8.522490 9.356852 8.968863 4.509412 3.809931 4.383804 3.806363 0.000000 6.723567 4.301938 4.847984 2.207950 4.121283 2.845570 3.510616 4.372628 2.790485 1.105126 4.601844 4.313383 5.680747 3.021570 5.633336 6.208206 6.218553 7.081270 7.001463 8.451729 8.375850 9.016652 7.926344 4.987989 2.577522 3.807565 3.142618 1.791161 0.000000 8.435474 5.581445 6.357127 2.203371 4.425869 3.515060 2.830779 4.035153 2.786139 1.105992 5.047039 3.063214 5.100163 4.249451 4.366808 5.229809 7.709399 8.699573 8.317887 10.047931 9.710220 10.493817 9.675233 5.382472 3.130382 3.805884 2.573508 1.789908 1.792495 0.000000 7.881354 4.149763 5.363342 4.469247 2.202725 3.528005 4.052807 2.839174 5.829636 5.042178 1.105668 5.115740 3.060619 4.277769 5.237942 4.367686 5.804767 7.177534 5.311006 7.952887 6.320384 7.580342 9.299708 2.511607 6.357217 5.879041 6.565714 4.452863 5.623219 5.872979 0.000000 6.132593 2.632984 3.713448 4.156950 2.190737 2.847833 4.383975 3.509076 5.410624 4.601048 1.102742 5.693129 4.305725 3.040334 6.214284 5.631793 4.163392 5.485163 3.889601 6.340211 5.024024 6.144508 7.535888 2.473965 5.633725 5.556927 6.310963 4.118430 4.837784 5.625827 1.798298 0.000000 7.379355 3.827234 4.949442 3.528425 2.208672 2.828532 3.479583 2.823385 5.037785 3.618214 1.104859 4.582370 3.563407 3.561462 5.068859 4.644216 5.699383 6.963082 5.629930 7.944404 6.803478 7.872269 8.769282 3.092193 5.441956 5.412722 5.700965 2.854099 4.133329 4.482984 1.788766 1.796168 0.000000 10.146097 6.712914 7.742222 2.924591 4.615924 4.318194 2.185794 3.451743 3.142575 3.261429 5.618203 1.096856 3.943103 5.478917 2.181199 3.449471 8.998323 10.182265 9.310988 11.453364 10.678205 11.671791 11.488200 5.347953 4.112012 3.549145 2.558985 3.721321 4.209980 2.708440 6.083272 6.491708 5.344710 0.000000 9.742531 5.738237 7.052770 4.626119 2.921232 4.310678 3.450237 2.183429 5.683047 5.586892 3.250303 3.942851 1.096590 5.482480 3.450273 2.182993 7.659341 9.093542 7.164580 9.927584 8.196588 9.529038 11.205525 3.009582 6.563140 5.458126 6.147415 5.281078 6.471827 6.062654 2.689076 4.188470 3.720311 5.039683 0.000000 4.494281 2.150307 2.431770 2.828078 3.581507 2.166979 4.232484 4.538038 2.979496 3.199546 4.263374 5.459131 5.931763 1.101517 6.662067 6.860332 3.855074 4.732940 4.758540 6.113584 6.125543 6.695877 5.820022 3.909597 2.401723 3.375597 3.958608 3.713982 2.663385 4.125440 5.318379 4.034697 4.402621 5.668330 6.451247 0.000000 11.929770 8.128944 9.330832 4.813551 5.427129 5.807100 3.432237 3.914734 5.284650 5.336440 6.240366 2.180176 3.446615 7.141932 1.095985 2.179113 10.407273 11.728280 10.404986 12.869353 11.670072 12.839623 13.344375 5.990428 6.357042 5.337722 4.888680 5.416868 6.403117 4.950434 6.264260 7.289520 6.073163 2.510130 4.351362 7.614425 0.000000 11.763203 7.750821 9.056820 5.437572 4.808636 5.805832 3.915136 3.432545 6.250588 6.223188 5.342137 3.446823 2.180531 7.144837 2.178980 1.096002 9.862145 11.276710 9.524858 12.225100 10.627812 11.929928 13.226209 5.117031 7.308861 6.084990 6.278621 6.029445 7.282581 6.256866 4.947255 6.399219 5.441008 4.349739 2.513777 7.919424 2.503611 0.000000 4.565423 2.439800 2.736455 5.927771 4.125988 4.390703 6.434992 5.593761 6.577267 6.723387 3.981855 7.812751 6.379319 3.782572 8.392855 7.766209 2.156495 3.439788 1.094613 3.919875 2.186671 3.441894 5.864294 3.525540 6.512627 6.358309 7.663065 6.623095 6.648443 7.790701 4.343362 3.102156 4.863993 8.560829 6.100829 4.572190 9.484093 8.488377 0.000000 2.752917 5.747037 4.626026 9.457436 8.578047 8.130899 10.508372 10.076130 9.692251 9.817832 8.402151 11.898531 11.121359 6.892430 12.798008 12.445269 3.466701 2.187419 3.919147 1.093603 3.439455 2.167356 2.535147 8.204523 9.076486 9.651033 10.742327 9.876735 9.200341 10.854763 9.007921 7.365286 8.925612 12.367299 11.008457 6.895539 13.868267 13.288826 5.013438 0.000000 5.332084 4.846988 4.689822 8.458043 6.557779 6.920234 8.920059 7.976567 9.060576 9.207617 6.202026 10.277932 8.578284 6.240223 10.752216 9.982838 3.456657 3.939975 2.174343 3.445627 1.095042 2.182238 6.197812 5.875965 8.931936 8.778452 10.155373 9.045258 9.069099 10.288714 6.315542 5.268184 7.059931 11.064157 8.100053 6.906468 11.835971 10.578119 2.530419 4.339925 0.000000 4.642359 6.071325 5.362062 9.918962 8.435183 8.430806 10.669010 9.929416 10.347474 10.488172 8.108374 12.067412 10.723535 7.436050 12.730576 12.117013 3.937910 3.442069 3.432230 2.169245 2.182609 1.095859 4.914772 7.866871 9.968030 10.153827 11.447884 10.408027 10.102555 11.575821 8.426305 7.070155 8.815283 12.723621 10.372151 7.791402 13.821669 12.809980 4.354353 2.483195 2.516070 0.000000 2.135929 5.995943 4.693437 9.213135 8.954147 8.136123 10.474797 10.344836 9.131392 9.485060 9.066245 11.786385 11.552893 6.781647 12.862049 12.756140 4.117341 2.774064 5.131459 2.851274 5.172957 4.193847 1.107331 8.689538 8.317511 9.152230 10.087019 9.761712 8.699696 10.408306 9.863942 8.147026 9.481133 12.062562 11.651922 6.425319 13.874800 13.700802 6.125069 2.335417 6.195567 4.701321 0.000000 2.135677 5.978973 4.712252 9.217143 8.888435 8.116046 10.479413 10.318493 9.390275 9.249947 8.715208 11.813686 11.525423 6.786574 12.883980 12.753507 4.125712 2.781040 5.139301 2.854728 5.179242 4.197724 1.107360 8.779551 8.601270 9.580698 10.336638 9.352676 8.435954 10.204337 9.515358 7.735737 8.984800 12.109791 11.603482 6.474857 13.910756 13.696786 6.135462 2.334132 6.203150 4.704244 1.810822 0.000000 2.044581 5.860872 4.564089 8.605573 8.743331 7.719619 9.991284 10.055210 8.524148 8.613184 8.834583 11.244028 11.357767 6.355901 12.425025 12.476495 4.455142 3.318347 5.736313 3.934658 6.109049 5.340990 1.099526 8.698171 7.610993 8.747557 9.386593 8.906308 7.703977 9.464047 9.753418 7.985518 9.051723 11.398363 11.592449 5.786231 13.397046 13.481343 6.609938 3.628894 7.193941 6.011523 1.804869 1.804738 0.000000 0.6227518 0.1042861 0.0926457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 262 263 263 265 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13684 LenP2D= 42683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.272760646976 -958.336369680746 -0.063609033770 -958.451849679603 -0.115479998857 -958.114532627906 0.337317051697 -958.643903231303 -0.529370603397 -958.657389172136 -0.013485940833 -958.663786241576 -0.006397069440 -958.664210582780 -0.000424341204 -958.664234453749 -0.000023870969 -958.664239547509 -0.000005093760 -958.664396553841 -0.000157006332 -958.664395946915 0.000000606926 -958.664396851871 -0.000000904956 -958.664397195726 -0.000000343855 -958.664397254803 -0.000000059076 -958.664397255551 -0.000000000748 -958.664397255642 -0.000000000091 -958.664397255650 -0.000000000008 -958.664397256 18 9.554032379370e+02 -5.851922983223e+03 2.127080167030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32954692e-01 2.35595771e-01 -5.78516266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 1 1 1 1 1 0.029671266 -0.022012452 -0.003190970 0.041155589 0.052166356 -0.018806256 -0.038529598 -0.041232214 0.012059563 -0.002322481 -0.001092280 0.000255710 0.002469772 -0.004654033 -0.000538655 0.017652298 0.019750915 -0.010588454 -0.008476474 0.000564166 0.001541186 -0.005663848 -0.005031330 0.000606775 -0.002161293 -0.006283721 -0.004636980 -0.000477827 -0.002801309 0.008676049 -0.006672841 0.010237053 0.005293657 0.004200874 -0.008124445 0.002001968 -0.001924439 0.008207866 -0.001822552 0.020668465 -0.036411356 0.010320084 0.011253351 0.001632738 -0.001946052 0.009200803 0.007296678 -0.003470577 -0.010340695 -0.002470373 0.008158174 -0.021808712 0.010158674 -0.010318745 -0.001972604 0.002925209 0.007927220 -0.017125676 0.013251429 0.004282513 -0.006923433 0.007779083 0.009667406 -0.006068833 0.005549189 0.003171222 0.002781529 -0.008234503 -0.018655450 -0.008519334 0.003216487 -0.003312826 -0.004951633 -0.003697387 0.002359792 -0.001290364 0.002290016 -0.004402726 0.006196294 -0.001443484 0.001573692 -0.000286707 0.004535484 0.002444153 -0.004981756 -0.004093613 0.001299386 0.005886170 -0.002621788 -0.001432517 0.003194061 0.006005955 -0.002387874 -0.006083157 -0.003101814 -0.000937484 0.003660990 -0.002072901 0.004211336 0.003481220 -0.006895107 0.001515423 -0.003608085 0.006741220 -0.001427829 -0.002532537 -0.011263628 0.003353687 0.006401176 -0.000323675 -0.000785230 0.003985843 0.004659812 -0.002141478 0.005000109 -0.002751067 0.003253267 0.001377584 -0.002929226 -0.006620159 -0.001725761 0.003176351 0.005258069 -0.005256457 0.003498467 -0.001104672 -0.004718558 0.007971264 -0.001176806 -0.009152959 0.002026071 0.000824205 0.005338671 -0.004098780 -0.000350245 0.052166356 0.011029542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.700103602962 -958.700241543308 -0.000137940346 -958.700241469023 0.000000074285 -958.700230974696 0.000010494327 -958.700227555861 0.000003418835 -958.700231764817 -0.000004208956 -958.700231602089 0.000000162728 -958.700231856421 -0.000000254332 -958.700231858552 -0.000000002131 -958.700231859110 -0.000000000558 -958.700231859131 -0.000000000021 -958.700231859112 0.000000000020 -958.700231859 12 9.538099080178e+02 -5.756744510159e+03 2.080671769243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.794801 -14.025147 -14.023168 -9.971131 -9.952259 -9.931266 -9.924875 -9.916582 -9.914203 -9.913660 -9.910255 -9.910092 -9.904945 -9.904547 -9.903716 -9.903048 -9.902211 -9.901922 -9.901409 -9.900765 -9.887423 -9.885961 -9.880386 -0.973668 -0.925631 -0.800141 -0.781314 -0.751647 -0.726087 -0.709860 -0.685567 -0.672642 -0.662115 -0.647104 -0.633957 -0.616880 -0.611743 -0.576415 -0.556655 -0.543489 -0.527658 -0.516917 -0.500927 -0.478737 -0.463195 -0.448121 -0.437411 -0.431581 -0.419019 -0.415584 -0.406753 -0.400157 -0.393889 -0.389248 -0.382892 -0.379041 -0.373369 -0.370850 -0.365034 -0.360590 -0.346245 -0.344307 -0.342766 -0.335438 -0.328914 -0.322620 -0.318008 -0.313676 -0.306746 -0.300368 -0.295496 -0.283878 -0.280561 -0.278832 -0.277543 -0.272589 -0.246637 -0.218933 -0.213919 -0.207169 -0.185188 -0.167164 -0.105215 -0.037869 -0.029099 -0.028270 -0.016871 0.012687 0.040446 0.084998 0.090422 0.091977 0.098259 0.101836 0.105472 0.112435 0.115472 0.120377 0.123960 0.127693 0.131260 0.133101 0.137498 0.139854 0.146782 0.151500 0.156720 0.165959 0.167290 0.168871 0.171903 0.180082 0.182762 0.184267 0.191310 0.196583 0.198114 0.199799 0.206620 0.215191 0.217085 0.223481 0.229622 0.230681 0.241354 0.247244 0.252721 0.256578 0.258322 0.267579 0.270899 0.273963 0.277138 0.283230 0.286238 0.292655 0.295891 0.300212 0.302357 0.309467 0.319939 0.327759 0.337638 0.342821 0.347947 0.352270 0.354433 0.362716 0.365048 0.369541 0.374008 0.378395 0.384418 0.392568 0.393840 0.400446 0.402654 0.405757 0.409535 0.415384 0.417139 0.421106 0.426789 0.427758 0.432418 0.436431 0.444648 0.445612 0.452022 0.462901 0.466577 0.480231 0.488126 0.490955 0.499291 0.503114 0.503725 0.512836 0.542902 0.559736 0.560349 0.583329 0.586793 0.589675 0.598767 0.603295 0.617562 0.619191 0.628512 0.634886 0.644196 0.647365 0.666073 0.671157 0.681390 0.696720 0.706627 0.718340 0.735987 0.748411 0.793344 0.798866 0.819012 0.829096 0.856308 0.860917 0.883528 0.915283 0.919586 0.932940 0.939293 0.949977 0.952246 0.970734 0.978844 0.986864 0.996098 1.001840 1.021114 1.036261 1.043678 1.056643 1.067171 1.082774 1.089572 1.094125 1.109620 1.120668 1.138295 1.139868 1.154188 1.160851 1.173872 1.175530 1.190372 1.201911 1.216249 1.241177 1.263290 1.280075 1.295656 1.297116 1.305769 1.386985 1.433297 1.450805 1.477443 1.491077 1.518950 1.592973 1.785639 22.267289 22.334668 22.470425 22.511819 22.541488 22.546532 22.577390 22.592322 22.611679 22.623702 22.646305 22.660054 22.675693 22.679375 22.710746 22.724962 22.737299 22.774662 22.781427 22.820386 31.473234 31.607001 41.556235 29.116122 22.045783 22.045639 15.956266 15.958183 15.953993 15.958033 15.954395 15.955941 15.952752 15.954670 15.956948 15.954689 15.955637 15.952837 15.952180 15.955810 15.956062 15.954853 15.954751 15.956376 15.956379 15.956647 2.530424 2.092287 1.426935 1.598296 1.521509 1.651984 1.445597 1.696425 1.670103 1.593838 1.627691 1.608951 1.348448 1.606383 1.532317 1.468885 1.528725 1.644640 1.387349 1.425326 1.422827 1.419699 1.454471 1.122959 1.372078 1.314441 1.164368 1.309405 1.197465 1.136047 1.359719 1.157907 1.165398 1.401408 1.116753 1.189016 1.239995 1.268364 1.339945 1.020487 1.197084 1.156472 1.203174 1.432587 1.477752 1.087803 1.159314 1.737741 1.416445 1.486426 1.662625 1.671460 1.640758 1.253496 1.166779 1.280361 1.413853 1.608444 1.958565 1.744679 1.379862 1.566883 1.468975 1.608675 1.709006 1.943461 1.087010 1.220267 1.472784 1.435935 1.257114 1.183214 1.846608 1.107556 1.340690 1.169275 1.138639 1.165738 1.169330 1.172738 1.166172 1.186309 1.210616 1.454701 1.042900 1.208054 1.797304 1.325932 1.546396 0.994365 1.179317 1.444069 1.336091 1.335379 1.223458 1.369334 1.269941 1.426603 1.330907 1.230328 1.098192 1.639776 1.178946 1.523303 1.365675 1.423713 1.649350 1.446105 1.700894 1.532316 1.515667 1.625187 1.604231 1.372434 1.533404 1.897184 1.868693 1.776183 1.256902 1.426083 1.444676 1.800561 1.456868 1.802958 1.601818 1.918979 1.881932 2.001172 1.930848 1.992354 2.013640 1.742344 1.876468 2.026969 1.945551 1.767728 2.057564 1.962531 1.616078 1.693698 1.942146 1.862473 2.280897 2.269070 1.904576 1.935638 2.086217 2.136272 2.066861 1.879111 1.769899 1.868060 2.257549 1.615135 2.318086 2.126107 2.330212 2.067686 2.257462 2.223830 1.936956 2.087693 2.864348 2.324609 2.037046 2.227456 3.126127 2.132919 2.006333 2.104086 1.948519 2.000865 2.560366 2.410351 2.118495 2.238774 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85932 0.94919 0.89952 1.11427 1.02215 1.28939 0.28343 0.22222 0.45785 1.15991 0.83006 0.89799 0.85081 0.89414 1.13182 0.82668 -0.03539 0.26154 0.27426 1.15998 0.82995 0.90496 0.86590 0.88064 1.12907 0.82174 -0.04797 0.25149 0.26526 1.17435 0.81376 0.71785 0.62302 0.85036 0.87146 0.86211 0.15363 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H H H H H H -0.229685 -0.091824 -0.061015 -0.047102 -0.386366 0.432940 0.312791 0.306036 -0.716408 -0.712780 -0.715403 -0.437237 -0.430280 -0.484237 -0.246612 -0.241487 0.022255 0.227406 -0.258667 -0.338240 -0.232522 -0.235214 -0.539433 0.247823 0.219418 0.233272 0.211424 0.228837 0.224535 0.215844 0.211894 0.254811 0.216383 0.239437 0.242465 0.249094 0.223696 0.224151 0.270183 0.243411 0.228219 0.225932 0.221383 0.221080 0.249793 0.00000 -6.30562878e-01 -1.03084788e-01 -2.78950559e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6027 -0.2620 -0.0709 1.6256 -100.9715 -123.2121 -140.9239 1.7869 4.1267 3.6789 20.7310 -1.5096 -19.2214 1.7869 4.1267 3.6789 -206.2775 -20.4799 29.2519 -25.3053 -54.3621 -26.6860 -15.5863 -19.4884 10.9874 -2.0702 -10492.1093 -1886.4440 -719.5650 152.4322 -386.8470 -78.1140 -157.2708 -695.6027 -208.5667 -2096.8245 -2350.2090 -472.8874 55.3776 -168.7919 -14.1825 0 -958.7002319 4.012E-9 1.331E-5 15.4129909,-1.1223255,-14.2906654,1.3285431,3.0680963,2.7351603 C01 [X(C20H22N2O1)] -0.6305629 -0.1030848 -0.0278951 @ -0.000002818 0.000005075 -0.000024642 0.000053895 0.000031361 -0.000005785 -0.000017101 -0.000013204 -0.000005309 0.000009125 -0.000004616 0.000081160 0.000007835 -0.000016819 -0.000035409 -0.000004445 0.000000844 -0.000005004 -0.000020029 0.000000475 -0.000011609 0.000002932 0.000009560 -0.000003169 -0.000005049 -0.000008690 -0.000041342 -0.000008093 0.000017626 -0.000035634 0.000008283 0.000011329 0.000009180 0.000009542 -0.000001525 0.000000101 -0.000006948 0.000002254 0.000000668 -0.000015337 -0.000021228 0.000008211 0.000003059 -0.000003482 -0.000001885 0.000002343 -0.000000187 0.000000547 -0.000020179 0.000001206 0.000002989 -0.000000201 -0.000024361 0.000018523 -0.000005120 -0.000012254 0.000001314 -0.000002589 0.000026765 -0.000004507 0.000012793 0.000010391 0.000006461 -0.000015319 -0.000020494 0.000001481 -0.000004261 0.000015899 0.000020464 0.000006297 0.000003894 0.000013057 -0.000001723 0.000004760 -0.000001748 -0.000001323 0.000003274 0.000001212 -0.000001986 0.000004738 -0.000000061 0.000000950 -0.000006769 -0.000001269 0.000003547 -0.000005370 0.000001931 -0.000000076 -0.000002475 -0.000004819 -0.000006609 -0.000004773 0.000010992 0.000000611 -0.000004158 -0.000005968 0.000003312 -0.000000810 0.000007389 -0.000001648 -0.000000227 -0.000000994 0.000000799 -0.000005347 0.000002618 -0.000000196 0.000000086 -0.000005479 -0.000000271 0.000000205 -0.000001623 0.000001368 -0.000001461 0.000001205 0.000006478 0.000004672 0.000003846 -0.000001064 -0.000011918 0.000001468 -0.000003116 -0.000000870 0.000006832 0.000004915 0.000007036 0.000001457 0.000002685 0.000002706 -0.000005140 -0.000000734 0.000003849 -0.000002617 0.000005468 0.000003032 0.000000907 284.2267999999998 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000103475 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21665.inp" -scrdir="/scratch/" chk=000103475-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 000103475 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000292 0.000050 0.077693 0.025802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.529503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1763.5625946181 274 640 274 82 82 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 45 45 45 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 0 0 0 284.2267999999998 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.024503 0.000000 2.710544 1.319538 0.000000 7.251962 3.854108 4.831998 0.000000 6.975812 2.963245 4.275386 2.542090 0.000000 6.141435 2.410379 3.542754 1.542868 1.532282 0.000000 8.504283 4.767571 5.927653 1.533925 2.430743 2.390452 0.000000 8.372061 4.397007 5.682275 2.443223 1.524968 2.388417 1.416121 0.000000 7.359477 4.431884 5.175413 1.556202 3.712968 2.568581 2.555654 3.583449 0.000000 7.467137 4.518063 5.315318 1.561815 3.567518 2.556259 2.550157 3.505594 2.545034 0.000000 7.027626 3.263967 4.481592 3.621093 1.558942 2.577539 3.533233 2.566511 4.997504 4.124883 0.000000 9.836230 6.166629 7.301445 2.644102 3.764136 3.776752 1.410181 2.453354 3.224289 3.278945 4.757118 0.000000 9.605287 5.585582 6.897916 3.776237 2.639598 3.774072 2.453493 1.410196 4.803240 4.731608 3.284172 2.846266 0.000000 4.789342 1.407009 2.266979 2.566753 2.576541 1.370469 3.715494 3.718598 3.114232 3.226333 3.257454 5.063719 5.068098 0.000000 10.906997 7.062851 8.283191 3.903466 4.332083 4.771691 2.437236 2.818772 4.536297 4.562385 5.176450 1.415569 2.456688 6.122202 0.000000 10.804128 6.818061 8.109265 4.342413 3.896654 4.770780 2.819165 2.437298 5.185137 5.158726 4.572165 2.457059 1.415490 6.124107 1.416771 0.000000 2.410864 2.305290 1.426244 6.115776 5.123365 4.712982 7.069129 6.612470 6.509362 6.643334 5.105163 8.467309 7.689782 3.566849 9.333795 8.992628 0.000000 1.393650 3.607408 2.440658 7.270819 6.511524 5.962743 8.346302 7.986667 7.534987 7.661092 6.458284 9.729999 9.102815 4.707009 10.666844 10.387646 1.437649 0.000000 3.711253 2.772236 2.520230 6.552936 5.019938 5.038548 7.238955 6.517983 7.093625 7.235684 4.856959 8.636279 7.392202 4.175606 9.314231 8.765244 1.423657 2.462175 0.000000 2.478864 4.774517 3.746765 8.557266 7.544210 7.179605 9.539798 9.048001 8.860259 8.990925 7.371104 10.937613 10.062362 5.993104 11.792385 11.397898 2.470687 1.419595 2.825679 0.000000 4.237131 4.176131 3.795408 7.948755 6.298826 6.426799 8.581428 7.778170 8.479448 8.622835 6.016508 9.970314 8.543312 5.579200 10.578955 9.938005 2.465393 2.844950 1.405318 2.454789 0.000000 3.751834 4.995876 4.266500 8.847864 7.450697 7.372144 9.639270 8.954034 9.270682 9.409709 7.180007 11.040983 9.812646 6.350242 11.749598 11.193881 2.842064 2.453850 2.437584 1.410720 1.416082 0.000000 1.466341 5.490695 4.176366 8.620689 8.439483 7.573107 9.918692 9.828804 8.645587 8.748563 8.455476 11.230282 11.070046 6.212184 12.333651 12.261402 3.752406 2.448489 4.910547 2.863353 5.127965 4.273917 0.000000 6.835606 2.868925 4.149895 3.324483 1.108134 2.172773 3.207623 2.192242 4.180885 4.529546 2.161320 4.470782 2.993831 2.860979 4.909163 4.314103 4.796758 6.220079 4.495676 7.143245 5.703684 6.922825 8.296733 0.000000 6.612807 4.223396 4.704855 2.207328 4.259282 2.866974 3.517037 4.442304 1.105024 2.788393 5.417119 4.269751 5.746786 2.912313 5.611347 6.232994 6.086484 6.955102 6.866469 8.323391 8.240145 8.883036 7.820628 4.680857 0.000000 7.481790 4.461802 5.240448 2.207564 3.695123 2.805275 2.800188 3.561435 1.103939 3.517902 5.156006 3.461641 4.658771 3.340713 4.576942 5.077726 6.464320 7.535345 6.921824 8.790608 8.262935 9.105879 8.785154 3.883825 1.790738 0.000000 8.342548 5.511975 6.241276 2.199290 4.542790 3.523811 2.832220 4.099774 1.105836 2.789768 5.787616 2.999487 5.162451 4.165482 4.333934 5.250616 7.594419 8.589717 8.193521 9.931729 9.581872 10.368883 9.584920 5.086634 1.787759 1.790558 0.000000 7.672985 4.615885 5.485033 2.214272 3.441166 2.789917 2.786861 3.422557 3.517981 1.104235 3.590729 3.541384 4.526333 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4.383975 3.509075 5.410624 4.601048 1.102743 5.693129 4.305724 3.040334 6.214284 5.631792 4.163392 5.485163 3.889601 6.340211 5.024024 6.144508 7.535888 2.473964 5.633725 5.556928 6.310962 4.118429 4.837784 5.625827 1.798297 0.000000 7.379355 3.827234 4.949442 3.528424 2.208672 2.828532 3.479582 2.823385 5.037784 3.618213 1.104859 4.582371 3.563407 3.561463 5.068859 4.644216 5.699383 6.963083 5.629930 7.944404 6.803479 7.872269 8.769282 3.092193 5.441956 5.412722 5.700965 2.854098 4.133330 4.482984 1.788767 1.796169 0.000000 10.146096 6.712914 7.742221 2.924591 4.615923 4.318194 2.185795 3.451743 3.142575 3.261429 5.618202 1.096855 3.943104 5.478917 2.181199 3.449471 8.998322 10.182264 9.310988 11.453364 10.678206 11.671791 11.488200 5.347953 4.112011 3.549145 2.558985 3.721321 4.209979 2.708439 6.083273 6.491708 5.344709 0.000000 9.742531 5.738238 7.052770 4.626119 2.921233 4.310678 3.450237 2.183430 5.683048 5.586892 3.250303 3.942852 1.096590 5.482481 3.450273 2.182994 7.659341 9.093541 7.164580 9.927584 8.196588 9.529038 11.205525 3.009581 6.563140 5.458126 6.147415 5.281078 6.471827 6.062654 2.689076 4.188470 3.720311 5.039684 0.000000 4.494281 2.150307 2.431770 2.828077 3.581506 2.166978 4.232483 4.538037 2.979495 3.199545 4.263374 5.459130 5.931763 1.101517 6.662067 6.860332 3.855074 4.732941 4.758540 6.113584 6.125543 6.695877 5.820022 3.909597 2.401723 3.375597 3.958608 3.713981 2.663385 4.125439 5.318379 4.034697 4.402621 5.668329 6.451247 0.000000 11.929770 8.128944 9.330832 4.813551 5.427129 5.807099 3.432237 3.914734 5.284649 5.336439 6.240365 2.180176 3.446616 7.141932 1.095984 2.179113 10.407273 11.728279 10.404986 12.869352 11.670072 12.839622 13.344374 5.990427 6.357041 5.337721 4.888679 5.416868 6.403117 4.950433 6.264260 7.289520 6.073162 2.510130 4.351363 7.614424 0.000000 11.763202 7.750821 9.056820 5.437572 4.808635 5.805832 3.915135 3.432545 6.250588 6.223187 5.342137 3.446823 2.180531 7.144837 2.178980 1.096002 9.862145 11.276709 9.524858 12.225100 10.627811 11.929928 13.226208 5.117031 7.308861 6.084990 6.278620 6.029444 7.282581 6.256865 4.947255 6.399219 5.441007 4.349739 2.513777 7.919424 2.503611 0.000000 4.565423 2.439799 2.736456 5.927771 4.125988 4.390702 6.434991 5.593760 6.577267 6.723387 3.981855 7.812751 6.379319 3.782572 8.392855 7.766209 2.156495 3.439788 1.094614 3.919875 2.186672 3.441894 5.864294 3.525540 6.512626 6.358308 7.663065 6.623095 6.648444 7.790701 4.343362 3.102156 4.863993 8.560829 6.100828 4.572190 9.484093 8.488376 0.000000 2.752918 5.747037 4.626027 9.457436 8.578047 8.130899 10.508372 10.076130 9.692251 9.817832 8.402151 11.898531 11.121359 6.892430 12.798009 12.445269 3.466701 2.187420 3.919147 1.093603 3.439455 2.167355 2.535147 8.204523 9.076487 9.651033 10.742328 9.876735 9.200341 10.854764 9.007921 7.365286 8.925613 12.367299 11.008457 6.895540 13.868266 13.288826 5.013438 0.000000 5.332084 4.846987 4.689822 8.458043 6.557779 6.920233 8.920059 7.976567 9.060576 9.207617 6.202027 10.277932 8.578283 6.240222 10.752216 9.982837 3.456658 3.939975 2.174343 3.445627 1.095042 2.182238 6.197812 5.875965 8.931935 8.778451 10.155372 9.045257 9.069099 10.288713 6.315541 5.268183 7.059931 11.064157 8.100052 6.906468 11.835971 10.578118 2.530419 4.339924 0.000000 4.642359 6.071324 5.362062 9.918961 8.435182 8.430805 10.669009 9.929415 10.347474 10.488172 8.108374 12.067412 10.723534 7.436049 12.730576 12.117013 3.937910 3.442069 3.432229 2.169244 2.182608 1.095859 4.914772 7.866871 9.968029 10.153827 11.447884 10.408027 10.102555 11.575820 8.426304 7.070155 8.815283 12.723621 10.372151 7.791402 13.821668 12.809979 4.354353 2.483195 2.516070 0.000000 2.135930 5.995943 4.693437 9.213135 8.954147 8.136124 10.474797 10.344836 9.131392 9.485061 9.066245 11.786385 11.552893 6.781648 12.862050 12.756140 4.117341 2.774065 5.131459 2.851274 5.172957 4.193847 1.107332 8.689538 8.317511 9.152231 10.087019 9.761712 8.699697 10.408306 9.863943 8.147027 9.481134 12.062563 11.651922 6.425320 13.874800 13.700802 6.125069 2.335417 6.195567 4.701321 0.000000 2.135677 5.978973 4.712251 9.217142 8.888434 8.116045 10.479412 10.318493 9.390275 9.249947 8.715207 11.813685 11.525422 6.786573 12.883980 12.753507 4.125712 2.781039 5.139300 2.854728 5.179241 4.197723 1.107360 8.779550 8.601270 9.580698 10.336638 9.352675 8.435954 10.204336 9.515358 7.735737 8.984800 12.109791 11.603481 6.474857 13.910755 13.696785 6.135461 2.334132 6.203150 4.704243 1.810823 0.000000 2.044581 5.860872 4.564089 8.605572 8.743331 7.719619 9.991284 10.055210 8.524148 8.613184 8.834583 11.244028 11.357767 6.355901 12.425026 12.476495 4.455142 3.318347 5.736312 3.934658 6.109048 5.340990 1.099526 8.698171 7.610994 8.747558 9.386594 8.906307 7.703977 9.464047 9.753418 7.985519 9.051724 11.398363 11.592449 5.786231 13.397045 13.481343 6.609939 3.628894 7.193941 6.011522 1.804869 1.804738 0.000000 C20H22N2O 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 0 0 0 284.2267999999998 AuxInfo=1/0/N:11,9,10,23,16,15,21,22,13,12,19,20,14,5,8,7,6,17,18,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2/rA:45ON2N2CCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s4;s5;s7;s8;s2s6;s12;s13s15;s3;s1s17;s17;s18;s19;s20s21;s1;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6227518 0.1042861 0.0926457 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= 16653 NPrTT= 84804 LenC2= 13684 LenP2D= 42683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.341363592962 -958.393443345760 -0.052079752798 -958.511869098881 -0.118425753121 -958.115056888168 0.396812210713 -958.670078599481 -0.555021711313 -958.687003375747 -0.016924776266 -958.698470353869 -0.011466978122 -958.700085096603 -0.001614742734 -958.700185195659 -0.000100099056 -958.700196723594 -0.000011527934 -958.700230110930 -0.000033387336 -958.700228742496 0.000001368434 -958.700230616930 -0.000001874434 -958.700230706878 -0.000000089949 -958.700230846064 -0.000000139185 -958.700230848975 -0.000000002912 -958.700230849315 -0.000000000340 -958.700230849330 -0.000000000015 -958.700230849305 0.000000000025 -958.700230849 19 9.538099833326e+02 -5.756744769650e+03 2.080671960849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133287. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.80D+03 3.69D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 7.11D+02 3.73D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.17D+00 1.28D-01. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.27D-04 1.59D-03. 83 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 9.46D-08 3.14D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.93D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.64D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.462 -16.796 250.817 0.350 3.558 125.753 891.953 -46.491 496.786 -3.453 12.665 198.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4639.200S 2017-07-29T20:25:26.000+02:00 -18.79480 -14.02515 -14.02317 -9.97114 -9.95226 -9.93127 -9.92487 -9.91657 -9.91421 -9.91365 -9.91026 -9.91009 -9.90495 -9.90455 -9.90370 -9.90305 -9.90221 -9.90192 -9.90141 -9.90076 -9.88741 -9.88596 -9.88039 -0.97367 -0.92563 -0.80014 -0.78132 -0.75164 -0.72609 -0.70986 -0.68557 -0.67264 -0.66211 -0.64710 -0.63396 -0.61687 -0.61174 -0.57641 -0.55665 -0.54349 -0.52766 -0.51692 -0.50093 -0.47874 -0.46319 -0.44812 -0.43741 -0.43158 -0.41902 -0.41558 -0.40675 -0.40015 -0.39389 -0.38925 -0.38289 -0.37904 -0.37337 -0.37085 -0.36504 -0.36059 -0.34624 -0.34431 -0.34276 -0.33544 -0.32891 -0.32262 -0.31801 -0.31368 -0.30674 -0.30036 -0.29549 -0.28388 -0.28056 -0.27883 -0.27754 -0.27259 -0.24663 -0.21893 -0.21392 -0.20717 -0.18519 -0.16717 -0.10522 -0.03787 -0.02910 -0.02827 -0.01687 0.01269 0.04044 0.08500 0.09042 0.09198 0.09825 0.10185 0.10548 0.11244 0.11548 0.12038 0.12396 0.12770 0.13126 0.13311 0.13751 0.13985 0.14678 0.15150 0.15673 0.16597 0.16729 0.16887 0.17190 0.18008 0.18279 0.18428 0.19132 0.19659 0.19811 0.19980 0.20662 0.21519 0.21709 0.22350 0.22962 0.23067 0.24136 0.24724 0.25272 0.25657 0.25833 0.26758 0.27091 0.27397 0.27713 0.28322 0.28624 0.29266 0.29592 0.30022 0.30237 0.30947 0.31995 0.32777 0.33765 0.34282 0.34795 0.35226 0.35444 0.36273 0.36506 0.36955 0.37406 0.37841 0.38444 0.39257 0.39385 0.40045 0.40265 0.40575 0.40953 0.41538 0.41710 0.42112 0.42681 0.42777 0.43242 0.43644 0.44465 0.44563 0.45203 0.46292 0.46658 0.48023 0.48813 0.49096 0.49931 0.50312 0.50375 0.51283 0.54288 0.55974 0.56035 0.58334 0.58680 0.58966 0.59876 0.60330 0.61755 0.61921 0.62852 0.63488 0.64421 0.64738 0.66610 0.67116 0.68141 0.69671 0.70662 0.71833 0.73600 0.74841 0.79335 0.79888 0.81900 0.82911 0.85630 0.86094 0.88353 0.91530 0.91959 0.93295 0.93930 0.94998 0.95224 0.97073 0.97883 0.98686 0.99611 1.00186 1.02112 1.03626 1.04368 1.05665 1.06716 1.08278 1.08960 1.09414 1.10961 1.12068 1.13829 1.13987 1.15419 1.16086 1.17387 1.17553 1.19037 1.20192 1.21627 1.24119 1.26330 1.28008 1.29565 1.29712 1.30576 1.38699 1.43330 1.45080 1.47745 1.49108 1.51898 1.59296 1.78565 22.26729 22.33467 22.47043 22.51182 22.54149 22.54653 22.57739 22.59232 22.61168 22.62370 22.64631 22.66005 22.67569 22.67938 22.71075 22.72497 22.73731 22.77466 22.78143 22.82039 31.47323 31.60699 41.55624 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 43 44 45 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 H H H H H H -0.229664 -0.091823 -0.061006 -0.047260 -0.386189 0.432977 0.312777 0.306170 -0.716325 -0.712651 -0.715454 -0.437321 -0.430374 -0.484211 -0.246553 -0.241512 0.022208 0.227286 -0.258675 -0.338127 -0.232563 -0.235188 -0.539461 0.247754 0.219405 0.233245 0.211420 0.228803 0.224497 0.215834 0.211893 0.254837 0.216385 0.239500 0.242450 0.249055 0.223671 0.224145 0.270182 0.243426 0.228239 0.225916 0.221399 0.221096 0.249789 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 O N N C C C C C C C C C C C C C C C C C C C C -0.229664 -0.091823 -0.061006 -0.047260 -0.138435 0.432977 0.312777 0.306170 -0.052255 -0.043517 -0.032339 -0.197822 -0.187924 -0.235157 -0.022882 -0.017367 0.022208 0.227286 0.011507 -0.094702 -0.004324 -0.009272 0.152823 0.00000 6.33050846e-01 6.72366508e-02 6.01277530e-02 4.68462230e+02 -1.67958783e+01 2.50817048e+02 3.50160089e-01 3.55832917e+00 1.25753242e+02 -7.8764 -0.0010 -0.0004 0.0001 1.3066 3.5583 14.1963 23.6400 39.2014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0940 23.1261 39.1817 49.5421 90.5646 100.7773 108.7036 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