Gaussian 09 GINC-KIMIK2068 CBGUSER 000178427 EM64L-G09RevD.01 13-Sep-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 380.29269999999974 0 1 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24958.inp" -scrdir="/scratch/" chk=000178427.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178427 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 32 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 11 14 12 19 9 9 12 13 14 10 19 35 14 16 20 11 12 29 15 30 16 31 32 17 18 33 34 20 36 21 37 23 22 22 38 39 24 25 26 40 27 41 28 42 28 43 44 1.8272 1.7266 1.2328 1.2283 1.2548 1.2548 1.4 1.4359 1.3899 1.4465 1.3852 1.0145 1.2952 1.4805 1.4199 1.5354 1.5279 1.0973 1.5194 1.0985 1.5179 1.0953 1.0948 1.3931 1.3932 1.0951 1.0949 1.3948 1.0872 1.3948 1.0866 1.4857 1.3949 1.395 1.0861 1.087 1.3794 1.3793 1.395 1.0858 1.3949 1.085 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 12 13 10 10 19 14 4 4 5 7 7 7 11 11 12 1 1 1 10 10 15 2 2 6 6 6 6 16 16 31 1 1 6 11 11 17 8 8 8 13 13 33 15 15 20 15 15 21 3 3 7 9 9 17 18 18 22 20 20 21 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 13 14 14 19 35 35 16 5 20 20 11 12 29 12 29 29 10 15 30 15 30 30 6 10 10 16 31 32 31 32 32 6 8 8 17 18 18 13 33 34 33 34 34 20 36 36 21 37 37 7 23 23 17 22 22 22 38 38 21 39 39 24 25 25 26 40 40 27 41 41 28 42 42 28 43 43 27 44 44 99.7851 121.8069 131.4392 106.7525 122.3592 116.6405 120.7416 105.2714 122.0205 118.989 118.9905 110.931 105.553 109.1906 113.1853 111.0686 106.649 109.2698 109.5592 106.1417 114.3724 108.6629 108.5068 122.9109 122.1163 114.8216 103.9427 109.1728 110.2418 112.3002 112.7472 108.3453 120.2814 122.5705 117.1479 119.9031 119.8582 120.2387 106.6903 109.5019 110.1184 111.1062 111.2567 108.1627 119.8857 119.3796 120.7341 119.8847 120.9685 119.1468 124.9415 119.2446 115.8042 120.0221 119.9835 119.9944 119.9909 119.9825 120.0265 120.0057 122.0381 117.9562 118.8741 118.8557 122.2701 118.8648 122.0453 119.0891 118.8621 123.4415 117.6569 119.9988 120.0071 119.9941 120.0006 120.0359 119.9616 120.0035 120.0002 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 14 14 14 11 11 13 13 14 14 12 12 12 14 14 14 12 12 13 13 19 19 19 35 35 35 10 10 35 35 16 16 14 14 14 4 4 5 5 7 7 7 12 12 12 29 29 29 7 7 11 11 29 29 1 1 10 10 30 30 6 6 6 31 31 31 32 32 32 11 11 18 18 11 11 17 17 15 15 36 36 15 15 37 37 3 3 7 7 9 9 17 17 18 18 38 38 19 19 25 25 19 19 24 24 23 23 40 40 23 23 41 41 24 24 42 42 25 25 43 43 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 14 14 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 19 19 19 19 14 14 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 15 30 6 8 2 10 2 10 16 31 32 16 31 32 1 8 1 8 11 12 29 11 12 29 3 23 3 23 1 6 13 33 34 17 22 17 22 1 15 30 1 15 30 1 15 30 2 6 2 6 2 6 17 18 17 18 17 18 8 33 34 8 33 34 8 33 34 20 36 20 36 21 37 21 37 9 22 9 22 22 38 22 38 24 25 24 25 21 39 21 39 20 39 20 39 26 40 26 40 27 41 27 41 28 42 28 42 28 43 28 43 27 44 27 44 26 44 26 44 52.4263 178.4512 -64.5799 -22.2982 157.8621 2.1568 177.7694 -178.3401 -2.7275 -176.4743 63.5083 -55.398 3.9147 -116.1027 124.991 -1.5738 178.2744 177.9852 -2.1666 -121.791 115.253 0.9372 64.0168 -58.9393 -173.2551 0.0059 -178.8504 173.9652 -4.8911 179.0715 -0.7729 3.2364 -117.095 124.0949 179.9293 -0.0052 -0.0868 179.9787 177.2697 54.0581 -67.33 -64.2986 172.4898 51.1017 55.6355 -67.5761 171.0358 -24.8062 159.5425 -146.3134 38.0353 91.2572 -84.3941 -64.376 115.6725 58.6792 -121.2722 -179.8468 0.2017 -4.3957 114.8998 -124.5242 113.4806 -127.2238 -6.6478 -123.7787 -4.4832 116.0928 -179.9542 -0.2358 -0.0029 179.7154 179.9492 0.0498 -0.0021 -179.9015 -179.9339 0.0006 0.3517 -179.7138 0.0093 -179.9669 179.9106 -0.0656 -25.9407 154.0864 152.9848 -26.988 179.9411 -0.0737 0.0066 179.9918 -0.0116 -179.9974 179.9646 -0.0212 -179.9812 -0.2985 -0.0093 179.6734 179.9855 -2.3553 0.0136 177.6729 0.0044 179.9547 -179.6878 0.2624 -0.0129 179.4726 -177.8078 1.6777 -0.0042 -179.8914 -179.9544 0.1584 0.0085 179.8957 -179.4775 0.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 17369 LenP2D= 53145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.35D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00523 0.00653 0.00812 0.01003 0.01026 0.01132 0.01454 0.01587 0.01669 0.01777 0.01916 0.01945 0.01987 0.02085 0.02150 0.02153 0.02155 0.02156 0.02157 0.02158 0.02159 0.02166 0.02173 0.02186 0.02201 0.02237 0.02253 0.02277 0.02344 0.03003 0.04363 0.04462 0.04631 0.04680 0.04942 0.05155 0.05612 0.05975 0.06344 0.06817 0.08463 0.08543 0.08904 0.09260 0.11154 0.11662 0.13877 0.15108 0.15497 0.15984 0.15997 0.15997 0.16000 0.16001 0.16004 0.16005 0.16052 0.16419 0.18607 0.20812 0.21649 0.21983 0.22002 0.22035 0.22811 0.23398 0.23516 0.23551 0.24447 0.24528 0.24887 0.24951 0.25000 0.25036 0.25129 0.25292 0.25638 0.26392 0.28003 0.28849 0.29776 0.30519 0.31076 0.33231 0.33835 0.33902 0.34195 0.34221 0.34239 0.34263 0.34719 0.35144 0.35161 0.35216 0.35262 0.35267 0.35270 0.35281 0.35298 0.35489 0.36026 0.38901 0.40294 0.41492 0.42283 0.42473 0.42570 0.42719 0.43360 0.44068 0.45755 0.46429 0.46473 0.46493 0.46554 0.46777 0.47207 0.48134 0.48844 0.49572 0.65210 0.78129 0.81303 0.87811 0.90817 RFO step: Lambda=-9.62474705D-08. 1 2 3 0.00204919 0.00000220 0.00000000 0.00000113 0.00000023 0.00000023 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 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 D114 D115 D116 D117 D118 D119 D120 3.64551 3.41449 2.40099 2.40409 2.44113 2.43664 2.61073 2.82587 2.71204 2.76412 2.63695 1.94159 2.46394 2.84079 2.80863 2.95153 2.92694 2.09820 2.86640 2.08587 2.96018 2.08575 2.08172 2.67378 2.67761 2.08775 2.08343 2.65800 2.06479 2.67275 2.07146 2.83938 2.66830 2.66063 2.06815 2.06527 2.68110 2.68341 2.66377 2.06898 2.66751 2.07150 2.67475 2.06975 2.67288 2.06996 2.07042 1.71862 2.13494 2.26780 1.88034 2.10103 1.99592 2.07896 1.87237 2.16526 2.05572 2.06218 1.97078 1.86225 1.89221 1.93898 1.88289 1.91614 1.89182 1.86674 1.86216 2.00881 1.91291 1.91520 2.11507 2.11978 2.04834 1.77269 1.91601 1.91379 1.97607 1.99142 1.89032 2.11319 2.15424 2.01568 2.11740 2.08527 2.08048 1.86603 1.89814 1.89927 1.95691 1.95979 1.88234 2.07404 2.13019 2.07894 2.11129 2.08426 2.08762 2.11674 2.13427 2.03216 2.06953 2.07232 2.14133 2.09813 2.09312 2.09193 2.06100 2.08744 2.13475 2.04970 2.14955 2.08385 2.10016 2.06249 2.12053 2.09768 2.10694 2.07807 2.09591 2.09219 2.09509 2.09669 2.09165 2.09483 2.09195 2.09654 2.09467 0.86623 3.04193 -1.19252 -0.28893 2.83905 -0.10205 3.04048 3.02191 -0.11875 -3.00347 1.18384 -0.89089 0.15232 -1.94356 2.26490 -0.07950 3.07468 3.04645 -0.08256 -1.69177 2.45634 0.39355 1.93511 -0.19996 -2.26275 0.10635 -3.03059 2.73997 -0.39698 3.11840 -0.03611 0.13456 -1.98187 2.25507 -3.07528 0.06300 0.07237 -3.07253 3.01675 0.92797 -1.24031 -1.17496 3.01945 0.85117 0.92605 -1.16272 2.95218 -0.18707 2.95358 -2.34200 0.79864 1.85996 -1.28258 -0.98442 2.16685 1.11816 -2.01375 -2.99795 0.15332 -0.17244 1.90633 -2.25425 1.88049 -2.32393 -0.20132 -2.22982 -0.15106 1.97155 -3.13068 0.00519 0.00126 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0.00012 0.00020 -0.00008 0.00021 -0.00007 0.00026 -0.00002 0.00008 0.00005 -0.00004 -0.00007 -0.00002 -0.00005 -0.00061 -0.00073 -0.00073 -0.00072 -0.00085 -0.00084 -0.00071 -0.00084 -0.00083 -0.00011 -0.00019 -0.00008 -0.00015 0.00000 0.00016 -0.00003 0.00013 0.00007 0.00016 0.00014 0.00023 0.00008 0.00013 -0.00008 -0.00004 -0.00008 -0.00013 -0.00026 -0.00031 -0.00002 0.00009 -0.00012 0.00000 -0.00001 -0.00013 -0.00005 -0.00017 0.00006 -0.00009 0.00010 -0.00005 -0.00001 0.00001 -0.00006 -0.00004 -0.00008 -0.00006 0.00008 0.00010 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00006 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00006 -0.00026 -0.00003 -0.00006 -0.00004 -0.00005 -0.00011 0.00002 -0.00001 -0.00011 -0.00003 0.00005 0.00012 0.00008 0.00008 0.00009 0.00030 0.00007 -0.00004 -0.00006 0.00002 -0.00009 0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00004 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 -0.00006 -0.00005 -0.00004 -0.00024 0.00031 -0.00009 0.00009 -0.00008 -0.00001 -0.00011 0.00005 0.00027 -0.00030 -0.00017 0.00028 0.00004 -0.00001 0.00028 -0.00016 -0.00010 -0.00001 -0.00003 0.00004 0.00000 -0.00008 -0.00008 0.00012 -0.00011 0.00015 0.00001 0.00005 -0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00008 -0.00007 0.00013 -0.00003 0.00007 -0.00002 0.00002 -0.00009 0.00006 -0.00004 0.00003 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00004 -0.00007 0.00003 -0.00005 0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00012 -0.00030 -0.00017 0.00030 0.00055 0.00037 0.00027 -0.00048 -0.00057 0.00081 0.00102 0.00099 0.00149 0.00169 0.00167 -0.00001 -0.00024 -0.00076 -0.00099 0.00126 0.00167 0.00117 0.00113 0.00154 0.00104 -0.00007 0.00002 -0.00009 0.00001 -0.00030 -0.00006 0.00104 0.00116 0.00114 -0.00249 -0.00247 -0.00241 -0.00240 0.00001 0.00010 0.00031 -0.00021 -0.00012 0.00009 -0.00015 -0.00006 0.00015 0.00018 0.00027 0.00046 0.00055 0.00068 0.00077 0.00220 0.00225 0.00215 0.00219 0.00189 0.00194 -0.00152 -0.00167 -0.00167 -0.00172 -0.00187 -0.00186 -0.00168 -0.00183 -0.00183 -0.00015 -0.00005 -0.00019 -0.00010 -0.00006 0.00012 -0.00001 0.00017 0.00026 0.00024 0.00017 0.00015 0.00018 0.00019 0.00000 0.00001 -0.00015 -0.00025 -0.00025 -0.00035 -0.00009 0.00011 -0.00008 0.00013 -0.00013 -0.00034 -0.00014 -0.00035 -0.00005 -0.00012 0.00005 -0.00003 0.00005 0.00002 -0.00005 -0.00008 -0.00003 0.00000 0.00005 0.00008 0.00002 0.00004 0.00006 0.00008 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 3.64525 3.41445 2.40094 2.40405 2.44108 2.43653 2.61075 2.82586 2.71193 2.76410 2.63700 1.94171 2.46403 2.84087 2.80872 2.95183 2.92701 2.09816 2.86635 2.08589 2.96010 2.08579 2.08170 2.67375 2.67765 2.08778 2.08343 2.65801 2.06479 2.67274 2.07147 2.83944 2.66826 2.66066 2.06815 2.06528 2.68106 2.68341 2.66378 2.06898 2.66753 2.07149 2.67476 2.06975 2.67287 2.06996 2.07043 1.71866 2.13503 2.26774 1.88030 2.10098 1.99568 2.07927 1.87228 2.16535 2.05564 2.06218 1.97067 1.86230 1.89248 1.93868 1.88272 1.91642 1.89186 1.86673 1.86243 2.00866 1.91282 1.91519 2.11503 2.11982 2.04834 1.77261 1.91593 1.91390 1.97596 1.99157 1.89032 2.11324 2.15421 2.01566 2.11735 2.08530 2.08049 1.86595 1.89807 1.89940 1.95688 1.95986 1.88232 2.07406 2.13011 2.07900 2.11125 2.08428 2.08764 2.11668 2.13431 2.03218 2.06953 2.07235 2.14130 2.09813 2.09314 2.09191 2.06103 2.08748 2.13467 2.04973 2.14950 2.08388 2.10015 2.06255 2.12048 2.09767 2.10693 2.07809 2.09591 2.09220 2.09508 2.09668 2.09165 2.09484 2.09195 2.09652 2.09469 0.86611 3.04164 -1.19270 -0.28863 2.83960 -0.10168 3.04076 3.02143 -0.11932 -3.00266 1.18485 -0.88990 0.15381 -1.94186 2.26657 -0.07951 3.07444 3.04569 -0.08355 -1.69051 2.45801 0.39472 1.93624 -0.19842 -2.26171 0.10628 -3.03057 2.73988 -0.39697 3.11810 -0.03618 0.13560 -1.98071 2.25622 -3.07777 0.06053 0.06995 -3.07493 3.01675 0.92807 -1.24000 -1.17517 3.01933 0.85126 0.92590 -1.16278 2.95233 -0.18689 2.95385 -2.34155 0.79920 1.86064 -1.28181 -0.98222 2.16910 1.12030 -2.01156 -2.99606 0.15526 -0.17396 1.90465 -2.25592 1.87877 -2.32579 -0.20318 -2.23151 -0.15289 1.96972 -3.13083 0.00513 0.00106 3.13702 3.12047 -0.01518 -0.01160 3.13594 -3.13435 0.01067 0.01271 -3.12546 0.01074 -3.13476 -3.13681 0.00087 -0.28139 2.84660 2.85540 -0.29979 3.13348 -0.00591 -0.01155 3.13225 0.00071 3.14004 -3.13697 0.00235 -3.13732 0.00835 0.01733 -3.12018 3.14102 -0.03487 -0.01443 3.09287 -0.00692 3.13590 3.13046 -0.00991 0.00113 3.13582 -3.10674 0.02796 -0.00652 -3.14043 3.13384 -0.00007 0.00941 -3.13986 -3.12528 0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.008765 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.230987e-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 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 11 14 12 19 9 9 12 13 14 10 19 35 14 16 20 11 12 29 15 30 16 31 32 17 18 33 34 20 36 21 37 23 22 22 38 39 24 25 26 40 27 41 28 42 28 43 44 1.9291 1.8069 1.2706 1.2722 1.2918 1.2894 1.3815 1.4954 1.4352 1.4627 1.3954 1.0274 1.3039 1.5033 1.4863 1.5619 1.5489 1.1103 1.5168 1.1038 1.5665 1.1037 1.1016 1.4149 1.4169 1.1048 1.1025 1.4066 1.0926 1.4144 1.0962 1.5025 1.412 1.4079 1.0944 1.0929 1.4188 1.42 1.4096 1.0949 1.4116 1.0962 1.4154 1.0953 1.4144 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 12 12 13 10 10 19 14 4 4 5 7 7 7 11 11 12 1 1 1 10 10 15 2 2 6 6 6 6 16 16 31 1 1 6 11 11 17 8 8 8 13 13 33 15 15 20 15 15 21 3 3 7 9 9 17 18 18 22 20 20 21 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 13 14 14 19 35 35 16 5 20 20 11 12 29 12 29 29 10 15 30 15 30 30 6 10 10 16 31 32 31 32 32 6 8 8 17 18 18 13 33 34 33 34 34 20 36 36 21 37 37 7 23 23 17 22 22 22 38 38 21 39 39 24 25 25 26 40 40 27 41 41 28 42 42 28 43 43 27 44 44 98.4695 122.3229 129.9353 107.7358 120.3799 114.358 119.1158 107.2788 124.0604 117.7842 118.1544 112.9174 106.699 108.4155 111.0953 107.8819 109.7866 108.3935 106.9561 106.6937 115.0965 109.6019 109.733 121.1843 121.4546 117.3611 101.5674 109.7793 109.6519 113.2206 114.1 108.3073 121.0769 123.4289 115.49 121.3179 119.477 119.2028 106.9154 108.7554 108.8202 112.1227 112.2876 107.8502 118.8337 122.0511 119.1144 120.968 119.4191 119.6121 121.2804 122.2848 116.4342 118.5755 118.7351 122.6891 120.2138 119.9271 119.8587 118.0866 119.6013 122.312 117.4393 123.1603 119.3959 120.3303 118.1719 121.4974 120.188 120.7188 119.0646 120.0866 119.8737 120.0396 120.1312 119.8426 120.025 119.8598 120.1229 120.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 14 14 14 11 11 13 13 14 14 12 12 12 14 14 14 12 12 13 13 19 19 19 35 35 35 10 10 35 35 16 16 14 14 14 4 4 5 5 7 7 7 12 12 12 29 29 29 7 7 11 11 29 29 1 1 10 10 30 30 6 6 6 31 31 31 32 32 32 11 11 18 18 11 11 17 17 15 15 36 36 15 15 37 37 3 3 7 7 9 9 17 17 18 18 38 38 19 19 25 25 19 19 24 24 23 23 40 40 23 23 41 41 24 24 42 42 25 25 43 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 14 14 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 19 19 19 19 14 14 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 15 30 6 8 2 10 2 10 16 31 32 16 31 32 1 8 1 8 11 12 29 11 12 29 3 23 3 23 1 6 13 33 34 17 22 17 22 1 15 30 1 15 30 1 15 30 2 6 2 6 2 6 17 18 17 18 17 18 8 33 34 8 33 34 8 33 34 20 36 20 36 21 37 21 37 9 22 9 22 22 38 22 38 24 25 24 25 21 39 21 39 20 39 20 39 26 40 26 40 27 41 27 41 28 42 28 42 28 43 28 43 27 44 27 44 26 44 26 49.6316 174.2898 -68.3264 -16.5544 162.6655 -5.8471 174.2069 173.1425 -6.8036 -172.0862 67.8289 -51.0442 8.7273 -111.3576 129.7693 -4.555 176.1663 174.5485 -4.7302 -96.9315 140.7382 22.549 110.8737 -11.4566 -129.6458 6.0935 -173.6402 156.9887 -22.745 178.671 -2.0692 7.7097 -113.5529 129.2062 -176.2008 3.6098 4.1464 -176.043 172.8468 53.1689 -71.0644 -67.3203 173.0018 48.7686 53.0588 -66.6191 169.1477 -10.7183 169.2277 -134.187 45.7589 106.5679 -73.4862 -56.4032 124.1515 64.0657 -115.3796 -171.77 8.7847 -9.8801 109.2245 -129.1591 107.7442 -133.1512 -11.5348 -127.7595 -8.6549 112.9615 -179.3747 0.2972 0.0721 179.7439 178.793 -0.8766 -0.664 179.6663 -179.5998 0.5975 0.7185 -179.0842 0.6051 -179.6195 -179.7259 0.0495 -16.1142 163.1124 163.6165 -17.1569 179.5403 -0.3447 -0.6573 179.4576 0.0486 179.9304 -179.7269 0.1548 -179.7528 0.4853 0.9904 -178.7716 179.9639 -1.9987 -0.8239 177.2134 -0.395 179.6739 179.3589 -0.5722 0.0634 179.667 -178.0063 1.5973 -0.3735 -179.9348 179.5574 -0.0038 0.5388 -179.8995 -179.0641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450371 0.000000 5.191875 3.972876 0.000000 6.592167 8.859285 5.849019 0.000000 5.332297 7.474611 4.582014 2.195187 0.000000 2.707967 2.314169 5.043478 8.577870 7.114489 0.000000 4.062696 2.645964 2.318657 6.582039 5.597538 3.625165 0.000000 2.658318 4.593745 6.893394 9.199741 7.745167 2.291748 5.604654 0.000000 5.439496 7.697718 4.857657 1.254788 1.254839 7.363416 5.540604 8.020076 0.000000 2.747324 2.420085 2.870894 6.542880 5.267021 2.467858 1.446490 4.267868 5.374398 0.000000 1.827203 3.647766 3.994929 6.074146 5.082661 2.860123 2.456945 3.943577 4.959280 1.535389 0.000000 3.217696 1.232790 3.856603 8.044975 6.653210 1.400029 2.368926 3.647077 6.855584 1.527852 2.557127 0.000000 3.919702 2.833059 6.208644 9.997234 8.471946 1.435944 4.825332 2.405530 8.775241 3.824148 4.257899 2.478139 0.000000 1.726622 3.640153 5.654294 8.178320 6.751607 1.389859 4.333836 1.295222 6.982265 2.981810 2.718871 2.543109 2.268072 0.000000 2.739762 4.896858 4.012299 4.718564 4.120417 4.359676 2.953582 5.246860 3.711680 2.567405 1.519442 3.921947 5.770405 4.090104 0.000000 3.892192 4.278377 7.273081 10.353969 8.814288 2.327299 5.947511 1.480465 9.142318 4.750917 4.803680 3.678887 1.517898 2.208959 6.250109 0.000000 3.257142 5.536354 3.716021 3.569924 2.728117 5.057547 3.528046 5.861724 2.437865 3.125242 2.521932 4.590869 6.488354 4.732883 1.393142 6.920483 0.000000 3.769089 5.748438 4.949964 4.940954 4.941426 5.321382 3.666223 6.134991 4.209594 3.643287 2.521385 4.873887 6.659208 5.057844 1.393169 7.129951 2.415913 0.000000 5.062379 3.464820 1.228278 6.242856 5.258120 4.733172 1.385151 6.721803 5.283367 2.481076 3.561070 3.428130 5.892887 5.448503 3.664202 7.049677 3.784767 4.381120 0.000000 4.521015 6.815117 4.464672 2.305942 2.306002 6.443507 4.572791 7.166666 1.419853 4.433224 3.805348 5.932343 7.875540 6.080724 2.413037 8.280990 1.394800 2.789741 4.583015 0.000000 4.902805 6.988504 5.534171 4.121526 4.721677 6.652644 4.680198 7.391923 3.714093 4.812500 3.805008 6.153996 8.016923 6.337007 2.413071 8.456886 2.789747 1.394827 5.086616 2.416133 0.000000 5.210868 7.452492 5.323754 2.727303 3.569723 7.131462 5.063483 7.842235 2.437444 5.133193 4.305715 6.602286 8.550426 6.771504 2.786274 8.965880 2.415849 2.415923 5.174806 1.394862 1.394968 0.000000 6.382973 4.356017 2.344978 6.858266 6.235438 5.939073 2.432588 8.009972 6.092074 3.797878 4.730501 4.576578 6.998295 6.743751 4.667170 8.251322 4.869261 5.029251 1.485682 5.399621 5.544264 5.715826 0.000000 7.529345 5.171067 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7.216888 7.050746 9.334304 9.300401 7.000176 10.673168 7.269283 6.951503 4.243884 7.483397 7.174981 7.437788 2.758202 2.415914 2.416080 1.394680 1.394930 0.000000 2.906042 2.912357 2.430929 6.153383 4.599782 2.891992 2.083242 4.492306 4.936968 1.097303 2.184675 2.121103 4.202108 3.264335 2.901801 5.025736 2.953200 4.176428 2.552124 4.250922 5.176122 5.206286 4.024466 4.927329 4.751571 6.264703 6.127334 6.773321 0.000000 2.379372 3.693765 4.721899 6.856902 6.076152 2.935416 2.757197 3.992811 5.821456 2.154890 1.098497 2.722544 4.166310 2.890133 2.138926 4.733553 3.409811 2.567132 4.045862 4.551830 3.960081 4.769322 4.996378 6.316992 4.848685 7.338186 6.119946 7.254170 3.072710 0.000000 4.535907 2.890864 6.613419 10.543411 9.160304 2.072389 4.965373 3.121984 9.352178 4.201316 4.591035 2.794058 1.095337 2.979404 6.100840 2.183018 6.986846 6.808946 6.110981 8.344737 8.196370 8.877862 7.041807 7.996077 7.210367 9.016903 8.328054 9.165839 4.790029 4.249510 0.000000 4.621404 2.778378 6.147720 10.363715 8.700023 2.085279 5.082254 3.197255 9.122890 4.165882 4.901996 2.756554 1.094815 3.049916 6.376085 2.188098 6.944638 7.366161 5.959739 8.336090 8.690431 9.117991 7.055160 7.815616 7.551503 8.963421 8.734054 9.377672 4.351729 4.955836 1.775740 0.000000 4.527701 4.830917 7.686996 10.823432 9.136662 3.047063 6.629383 2.115077 9.595072 5.393771 5.579937 4.322737 2.168054 2.930131 6.988562 1.095117 7.499700 7.975277 7.610702 8.860217 9.266308 9.659821 8.864380 9.740435 9.304393 10.960934 10.575295 11.341077 5.477630 5.654775 2.956765 2.336957 0.000000 4.586247 4.930211 8.153758 11.144422 9.715001 3.115566 6.630782 2.122649 9.958886 5.523434 5.439063 4.416015 2.169757 2.981692 6.878267 1.094887 7.680501 7.603998 7.816860 9.014868 8.949820 9.582363 8.932677 9.955047 9.111168 11.069005 10.316630 11.233250 5.934347 5.171112 2.333475 2.904126 1.773576 0.000000 4.477250 2.742784 3.212125 7.216140 6.434853 3.840341 1.014499 5.832619 6.241806 2.106547 2.782331 2.636746 4.912364 4.617010 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22732 0.97812 1.00639 1.09213 0.82133 1.79102 1.79683 1.80920 0.21141 0.21051 0.20853 0.61387 0.68929 0.84657 0.26939 0.46474 0.80626 1.13249 0.85917 0.97581 0.84679 1.30541 1.07745 1.00841 0.41631 0.20619 0.35265 1.13244 0.85923 0.96918 0.85229 1.28220 1.07032 1.05516 0.43242 0.36072 0.22631 1.13268 0.85888 0.98582 0.92143 0.96464 0.98988 1.36494 0.26184 0.28016 0.43591 1.13268 0.85887 0.98728 0.92106 1.13977 1.19469 0.98246 0.35546 0.38873 0.22434 1.15916 0.83096 0.83155 0.65248 0.99072 0.97291 1.15501 0.09676 0.02952 0.42069 1.15909 0.83112 0.81886 0.72193 0.97856 1.13407 1.02266 0.14817 0.37714 0.19386 1.15984 0.83023 0.88956 0.77093 0.97051 1.02624 0.89974 0.05634 0.14725 0.25202 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0.84800 0.83748 0.94377 0.10488 0.08165 0.10503 1.17435 0.81398 0.75605 0.57173 0.86338 0.85753 0.90888 0.18369 0.18368 0.08033 1.17427 0.81380 0.75873 0.41463 0.88607 0.82739 0.93801 0.01112 0.12406 -0.24694 1.17434 0.81398 0.75517 0.54408 0.87374 0.79789 0.96603 0.08598 0.15589 0.19498 1.17431 0.81397 0.75123 0.53414 0.89358 0.82110 0.93522 0.15908 0.22306 0.07118 1.17438 0.81410 0.75736 0.51205 0.88609 0.80618 0.93241 0.11636 0.20239 0.02609 1.17438 0.81409 0.75566 0.50918 0.87782 0.80172 0.94639 0.04721 0.16459 0.16060 1.17439 0.81412 0.75894 0.50571 0.89201 0.80431 0.92510 0.16836 0.20151 -0.01230 0.50416 0.16494 0.51592 0.16371 0.51731 0.22904 0.51511 0.21908 0.51653 0.23476 0.51650 0.23754 0.49749 0.19460 0.50792 0.18209 0.51953 0.22818 0.51770 0.23578 0.51002 0.19538 0.51411 0.20748 0.52284 0.25787 0.51973 0.24028 0.52075 0.24563 0.51976 0.24158 0.8194 4.5343 7.3380 8.6647 -159.5799 -185.5621 -163.9459 0.4706 -11.9776 -10.9199 10.1161 -15.8662 5.7501 0.4706 -11.9776 -10.9199 -104.5525 71.1023 40.7167 -19.2975 177.1060 -6.7984 -28.5387 31.5050 57.2988 37.1956 -8341.4696 -6469.4102 -1308.2321 302.6619 -118.1941 -244.4327 -230.3294 -67.6972 -84.5240 -2250.5516 -1569.8206 -1232.4127 -54.8666 -119.4875 -10.6111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.554275 0.000000 4.816810 4.607853 0.000000 6.616617 9.117117 5.095636 0.000000 5.205580 7.841198 4.146495 2.279709 0.000000 2.828695 2.311001 5.185602 8.732752 7.213556 0.000000 4.191511 2.661188 2.325754 6.774698 5.883800 3.691514 0.000000 2.749650 4.616032 6.797970 9.274420 7.619691 2.317391 5.706078 0.000000 5.404146 7.971618 4.150184 1.291792 1.289414 7.489968 5.760476 8.026357 0.000000 2.839450 2.463150 2.803919 6.708920 5.473251 2.504906 1.462710 4.316482 5.543568 0.000000 1.929122 3.632504 3.561886 6.176184 5.161223 2.945243 2.521555 4.084242 5.043379 1.561882 0.000000 3.292661 1.270551 4.147978 8.224767 6.862890 1.381538 2.416713 3.647964 7.031592 1.548870 2.565127 0.000000 4.096752 2.846993 6.527411 10.207364 8.614673 1.495386 4.934411 2.466571 8.954195 3.913720 4.402605 2.520732 0.000000 1.806868 3.678746 5.553570 8.265503 6.696317 1.435151 4.432192 1.303863 7.015857 3.030699 2.830731 2.552214 2.367142 0.000000 2.780120 4.905345 3.257189 4.808362 4.184346 4.433824 3.030323 5.365644 3.783445 2.598068 1.516835 3.943107 5.906893 4.173282 0.000000 4.025134 4.318949 7.392069 10.470067 8.766561 2.372637 6.062388 1.503280 9.202531 4.820248 4.965673 3.709521 1.566461 2.263687 6.392017 0.000000 3.212669 5.694137 2.945060 3.643251 2.770524 5.141533 3.689353 5.884089 2.487412 3.234501 2.556139 4.691553 6.629303 4.756025 1.414904 6.989546 0.000000 3.897699 5.665223 4.096518 5.007270 5.007801 5.428831 3.680515 6.379118 4.270806 3.645851 2.534493 4.871290 6.833663 5.230371 1.416928 7.378471 2.442529 0.000000 4.996519 3.842338 1.272188 6.044157 5.292655 4.874129 1.395412 6.773580 5.144908 2.480156 3.412669 3.639484 6.140214 5.494144 3.375151 7.207211 3.580874 3.982129 0.000000 4.497656 6.961302 3.592600 2.380679 2.383291 6.536237 4.710910 7.217052 1.486262 4.530530 3.833358 6.030327 8.026471 6.125161 2.428974 8.371378 1.406555 2.784569 4.313661 0.000000 5.028777 6.950703 4.585872 4.176678 4.800055 6.779603 4.717753 7.641435 3.776191 4.847272 3.843827 6.185471 8.210292 6.516564 2.463839 8.712814 2.835158 1.414360 4.659025 2.418265 0.000000 5.290359 7.534365 4.379996 2.769910 3.650493 7.270152 5.172529 8.022655 2.494110 5.224813 4.368424 6.694968 8.751779 6.913121 2.852001 9.168236 2.473340 2.446818 4.817588 1.412003 1.407945 0.000000 6.432081 4.610204 2.432705 6.783285 6.381147 6.081895 2.464045 8.123176 6.093512 3.826193 4.726604 4.749164 7.222498 6.850562 4.590765 8.431785 4.845326 4.853156 1.502535 5.311881 5.324151 5.549773 0.000000 7.452221 5.787369 2.860435 6.758507 6.464823 7.226110 3.725626 9.208126 6.227327 4.949721 5.872540 5.922609 8.359596 7.949335 5.562130 9.531535 5.506422 5.856135 2.497040 5.745946 6.080332 6.034309 1.418776 0.000000 7.015445 4.670365 3.710912 7.809333 7.577421 6.400324 2.923777 8.541108 7.166564 4.385689 5.175218 5.043354 7.414001 7.291134 5.166618 8.736162 5.730692 5.144383 2.570622 6.204812 5.677936 6.197649 1.420000 2.450937 0.000000 8.789904 6.784775 4.264847 7.766023 7.709036 8.431008 4.902395 10.494284 7.388523 6.224860 7.133789 7.086062 9.486738 9.237348 6.804677 10.740577 6.812075 6.921540 3.804286 6.931263 7.036596 7.046664 2.453521 1.409607 2.827754 0.000000 8.424459 5.864511 4.876588 8.694284 8.662674 7.737874 4.326509 9.916843 8.194694 5.788548 6.573205 6.372412 8.668409 8.679894 6.485902 10.044592 6.994675 6.330703 3.853922 7.315381 6.691000 7.185749 2.454549 2.826296 1.411586 2.448981 0.000000 9.222291 6.819200 5.101382 8.680611 8.725324 8.657529 5.146110 10.815278 8.298000 6.579751 7.436923 7.280818 9.626159 9.563524 7.206439 10.974122 7.468285 7.132085 4.336924 7.639845 7.313492 7.572627 2.835637 2.447609 2.449015 1.415415 1.414426 0.000000 2.906938 3.099747 2.402929 6.286542 4.778416 2.901767 2.097246 4.435548 5.068971 1.110320 2.176527 2.190008 4.271345 3.224367 2.886937 5.005490 3.012883 4.150322 2.561780 4.314184 5.181031 5.262914 4.021250 4.892475 4.877165 6.251889 6.241716 6.829307 0.000000 2.482583 3.606979 4.387938 6.962735 6.155256 3.033133 2.871582 4.188313 5.910313 2.194216 1.103796 2.717920 4.323473 3.037734 2.156328 4.955499 3.452078 2.599845 3.973275 4.582978 4.012043 4.839421 5.087603 6.362884 5.239117 7.515664 6.593183 7.617944 3.085953 0.000000 4.671214 2.924969 7.031787 10.775029 9.339111 2.138095 5.164371 3.152054 9.557017 4.336647 4.727812 2.885481 1.103730 3.049476 6.240660 2.243964 7.144047 6.977755 6.471210 8.508216 8.386198 9.084522 7.417421 8.643474 7.398108 9.681521 8.591568 9.660055 4.914391 4.392546 0.000000 4.830274 2.781015 6.570289 10.585399 8.900956 2.134875 5.092692 3.297189 9.324928 4.212817 5.019902 2.774881 1.101597 3.172243 6.484601 2.253121 7.091208 7.480459 6.185378 8.488682 8.827293 9.289753 7.183651 8.220022 7.420072 9.303603 8.608550 9.478999 4.420437 5.066607 1.787617 0.000000 4.625175 4.870379 7.750953 10.843150 8.984284 3.064366 6.642104 2.132698 9.558432 5.387210 5.686925 4.313723 2.231103 2.954465 7.062404 1.104788 7.488177 8.159288 7.675201 8.869041 9.453250 9.784308 8.917165 9.914157 9.329632 11.138468 10.624731 11.463428 5.371282 5.831104 3.056384 2.437210 0.000000 4.728496 5.018449 8.339610 11.301929 9.678848 3.208296 6.861187 2.131832 10.054172 5.671141 5.667183 4.514808 2.231434 3.054041 7.093373 1.102506 7.799441 7.953076 8.080130 9.156831 9.304310 9.860367 9.258915 10.420716 9.445429 11.595292 10.730587 11.737980 5.974928 5.479521 2.428391 2.962869 1.784041 0.000000 4.822729 2.162866 3.212010 7.757559 6.909912 3.761038 1.027444 5.954979 6.771486 2.105902 3.182538 2.406483 4.781565 4.749244 3.880067 6.086397 4.678374 4.354240 2.097148 5.686157 5.437038 6.037816 2.638869 3.977383 2.650302 4.960222 3.978715 4.962863 2.872152 3.235720 4.836064 4.871801 6.703434 6.806268 0.000000 3.018234 5.568415 2.862440 3.953208 2.413854 4.861525 3.842909 5.498513 2.672229 3.156878 2.807628 4.517546 6.305124 4.434553 2.199237 6.579958 1.092641 3.448649 3.710104 2.160508 3.927080 3.447629 5.093073 5.655486 6.123045 7.028641 7.410454 7.805989 2.586932 3.861083 6.965812 6.669124 6.935775 7.474938 4.846537 0.000000 4.179071 5.472869 4.753764 6.079554 6.080489 5.341904 3.799178 6.361555 5.366954 3.837604 2.726443 4.800365 6.633698 5.255722 2.176031 7.249732 3.434423 1.096170 4.366985 3.880729 2.175813 3.436156 5.101348 6.253928 5.102483 7.223478 6.253516 7.227730 4.578587 2.327029 6.606350 7.342690 8.129796 7.707889 4.241777 4.359059 0.000000 5.942262 7.657000 5.485084 4.841070 5.772965 7.595666 5.461778 8.471235 4.661777 5.723809 4.711552 6.981012 8.979345 7.371230 3.451608 9.514475 3.929534 2.177763 5.422013 3.416019 1.094418 2.171256 5.872574 6.619718 6.020392 7.416000 6.885026 7.540858 6.160511 4.683378 9.050952 9.630638 10.314253 10.032610 6.061319 5.021493 2.502011 0.000000 6.323723 8.578571 5.160120 2.423303 3.968950 8.356467 6.146361 9.067294 2.689658 6.278846 5.460965 7.765850 9.840364 7.979213 3.944377 10.238828 3.450539 3.451919 5.654398 2.170875 2.195841 1.092892 6.228921 6.535689 6.875659 7.427983 7.726986 7.984604 6.267680 5.916328 10.176905 10.366366 10.837343 10.930753 6.999064 4.326967 4.358368 2.537127 0.000000 7.307782 6.099726 2.505405 6.171321 5.736900 7.292794 4.011390 9.129364 5.636937 5.002656 5.919159 6.077917 8.471606 7.896021 5.528023 9.528959 5.202960 5.997359 2.653766 5.388598 6.153828 5.870308 2.162955 1.094857 3.432299 2.190513 3.920803 3.449698 4.706800 6.574899 8.886276 8.307701 9.823261 10.480559 4.463101 5.203304 6.558122 6.807256 6.331100 0.000000 6.544258 4.124839 4.057504 8.087108 7.808849 5.823182 2.639573 7.950207 7.372104 4.018572 4.672946 4.516476 6.789859 6.729772 4.836665 8.120383 5.648016 4.726894 2.819783 6.246897 5.444312 6.177800 2.192791 3.450499 1.096192 3.923375 2.167399 3.435364 4.730470 4.534385 6.655612 6.901085 8.804854 8.743055 2.155827 6.105312 4.480994 5.743681 6.946626 4.342749 0.000000 9.612979 7.727965 4.918242 8.019316 8.029826 9.329936 5.858823 11.350159 7.752890 7.113425 8.032064 8.006857 10.386238 10.103561 7.627379 11.609707 7.478853 7.777313 4.670249 7.483781 7.776320 7.633789 3.444575 2.173612 3.923016 1.095264 3.442017 2.180623 7.021768 8.486330 10.637017 10.152359 11.946256 12.501054 5.975953 7.635019 8.159658 8.156182 7.905282 2.527235 5.018569 0.000000 9.012854 6.252604 5.840588 9.558223 9.599613 8.196428 4.989531 10.388774 9.074789 6.426727 7.131546 6.861882 9.030375 9.185138 7.114850 10.447496 7.769970 6.821616 4.741944 8.103469 7.209565 7.855938 3.445907 3.921621 2.175149 3.442143 1.095375 2.179666 7.006490 6.992541 8.822465 9.001801 11.087088 11.047677 4.488885 8.249678 6.582009 7.277260 8.393464 5.016057 2.489344 4.348016 0.000000 10.307023 7.781364 6.172721 9.540489 9.702404 9.691055 6.218756 11.872912 9.243437 7.659476 8.506109 8.311118 10.611311 10.628550 8.256534 11.990988 8.518917 8.107926 5.432418 8.622090 8.217391 8.481043 3.931257 3.440419 3.441161 2.181812 2.179771 1.095621 7.919332 8.646521 10.602004 10.436235 12.479923 12.735009 5.979690 8.875200 8.166152 8.356911 8.816323 4.358992 4.336867 2.513548 2.510613 0.000000 0.1814602 0.1307023 0.0866200 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= 302 302 302 302 303 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 17258 LenP2D= 52552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.06D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 303 303 303 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1649.19496362721 -1648.40094981762 0.794013809589 -1647.31444623904 1.086503578581 -1649.53267439577 -2.218228156728 -1649.68497724566 -0.152302849895 -1649.62974819014 0.055229055526 -1649.73970693002 -0.109958739888 -1649.82068177553 -0.080974845510 -1649.82159246522 -0.000910689684 -1649.82250701295 -0.000914547732 -1649.82257174319 -0.000064730239 -1649.82257986555 -0.000008122356 -1649.82258454086 -0.000004675315 -1649.82285660074 -0.000272059875 -1649.82286609691 -0.000009496176 -1649.82284728855 0.000018808358 -1649.82286750168 -0.000020213129 -1649.82287017672 -0.000002675034 -1649.82287019838 -0.000000021665 -1649.82287020017 -0.000000001790 -1649.82287020047 -0.000000000300 -1649.82287020042 0.000000000053 -1649.82287020042 -0.000000000003 -1649.82287020 23 1.645107647971e+03 -9.312098033269e+03 3.294434289116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 402653184 MDV= 402442867 LenX= 402442867 LenY= 402340026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22358162e-01 1.78393215e+00 2.88698778e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002944479 -0.053439885 -0.005998550 -0.002172235 0.037682781 -0.001651970 0.014444100 -0.027726580 -0.052063485 -0.037094124 -0.032682370 0.014185797 0.025023069 0.013614788 -0.041056853 -0.025214420 0.011529551 -0.000673959 -0.004734369 -0.012839290 -0.002031646 0.011807578 -0.006529093 0.002641783 -0.001408612 -0.002363185 -0.006560142 -0.008050837 0.007975042 0.005193843 -0.015707785 0.007837427 0.009771650 0.021155859 -0.037534997 -0.003839708 0.005608637 0.037861293 -0.001863542 0.003504550 -0.007791325 0.003165076 0.016092368 0.014145394 -0.005245361 0.018551009 -0.001642921 -0.002984122 0.005536020 0.002709623 -0.013167747 -0.000472585 0.002282799 0.011642784 -0.008336523 0.021331666 0.033372806 0.010459241 0.015818021 0.023554235 -0.002992201 -0.001153767 0.004958513 -0.013608824 -0.010501248 0.011744312 0.032984352 -0.014599138 -0.000829698 -0.015946241 0.010662909 -0.017070800 -0.012006173 0.005455756 0.024950711 -0.006657870 0.004609375 -0.008639565 -0.002833134 0.000312287 0.013641564 -0.010554935 0.006556261 0.005450922 -0.005663942 -0.003836887 -0.005829423 -0.001250480 0.002610346 0.005185473 0.000383033 0.007208074 0.002573127 -0.000885864 0.005341392 -0.003026193 0.006011762 -0.001142337 -0.003661515 0.005604762 -0.001530708 0.003399957 -0.001972360 0.006167014 0.000852201 -0.000786404 -0.002046261 -0.005966246 0.003862507 0.003902059 0.004115036 -0.002685721 -0.001561826 0.004558166 -0.002955090 -0.004266673 -0.005584466 0.005238121 -0.003942361 -0.004116039 0.005608348 -0.004871739 0.002170989 -0.003859968 0.002926464 -0.004043395 -0.001677455 0.000324017 0.006421612 -0.005291643 0.003138253 0.002353869 0.053439885 0.014197566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1649.86255115819 -1649.86263215708 -0.000080998894 -1649.86263299989 -0.000000842805 -1649.86262819625 0.000004803636 -1649.86275739242 -0.000129196167 -1649.86275456438 0.000002828036 -1649.86273585762 0.000018706760 -1649.86276412650 -0.000028268880 -1649.86276713295 -0.000003006447 -1649.86276718888 -0.000000055928 -1649.86276719180 -0.000000002925 -1649.86276719197 -0.000000000168 -1649.86276719202 -0.000000000053 -1649.86276719210 -0.000000000080 -1649.86276719 14 1.642988309941e+03 -9.240603772180e+03 3.260388810372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 402653184 MDV= 402442867 LenX= 402442867 LenY= 402340026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -88.128246 -18.797417 -18.796892 -18.777391 -18.748095 -14.207741 -14.084116 -14.042410 -14.017355 -10.041706 -10.018993 -10.016080 -9.986405 -9.981981 -9.976099 -9.968116 -9.954401 -9.953576 -9.941982 -9.940454 -9.939988 -9.937817 -9.933876 -9.928309 -9.924583 -9.923942 -9.920905 -9.919176 -7.729203 -5.752580 -5.747611 -5.738128 -1.106581 -0.995805 -0.961708 -0.951202 -0.940736 -0.867640 -0.842501 -0.824955 -0.794668 -0.784294 -0.745839 -0.727041 -0.714850 -0.693687 -0.691890 -0.688855 -0.648080 -0.625791 -0.622919 -0.590577 -0.580843 -0.567753 -0.559682 -0.548284 -0.537678 -0.515628 -0.499170 -0.498199 -0.478435 -0.472800 -0.465342 -0.464819 -0.459687 -0.448076 -0.442427 -0.433181 -0.425469 -0.423981 -0.415636 -0.412662 -0.404191 -0.397680 -0.393819 -0.392854 -0.389009 -0.380115 -0.373235 -0.369207 -0.365418 -0.359364 -0.354117 -0.350650 -0.337782 -0.333925 -0.326770 -0.325867 -0.320900 -0.314782 -0.267381 -0.261910 -0.261611 -0.256739 -0.253388 -0.252764 -0.244070 -0.240887 -0.235955 -0.235010 -0.233236 -0.223375 -0.218986 -0.135240 -0.089768 -0.086253 -0.072766 -0.053619 -0.051742 -0.037918 -0.023111 -0.002586 0.002258 0.051068 0.055195 0.058159 0.071386 0.076085 0.079476 0.089452 0.092289 0.095701 0.096594 0.102644 0.108447 0.116707 0.119026 0.123965 0.127576 0.130797 0.136962 0.138549 0.148168 0.151127 0.154627 0.160850 0.163872 0.170364 0.181321 0.184603 0.187744 0.196168 0.199285 0.206313 0.210946 0.219777 0.224800 0.228611 0.234654 0.237154 0.239742 0.248282 0.254504 0.265944 0.266804 0.270725 0.272075 0.272839 0.278191 0.293768 0.299719 0.301296 0.305196 0.309268 0.315557 0.316626 0.324126 0.325386 0.331737 0.334870 0.338358 0.341132 0.347335 0.352894 0.357140 0.358004 0.359870 0.366205 0.373386 0.379418 0.385510 0.385852 0.390971 0.391377 0.396564 0.399288 0.402604 0.408998 0.412444 0.416711 0.425176 0.429427 0.435615 0.444503 0.452752 0.460950 0.464397 0.475496 0.484010 0.487480 0.497237 0.504231 0.511708 0.513123 0.522806 0.534028 0.541343 0.550145 0.557365 0.568733 0.572846 0.581753 0.592143 0.596361 0.599592 0.606288 0.612258 0.620387 0.629560 0.632337 0.645441 0.657378 0.660293 0.665977 0.674586 0.684863 0.687337 0.693257 0.713248 0.729978 0.735513 0.753103 0.764484 0.776187 0.781028 0.788829 0.798543 0.824519 0.834089 0.843683 0.857082 0.867302 0.879498 0.898579 0.898876 0.905676 0.916701 0.921288 0.929684 0.938600 0.940010 0.945039 0.959374 0.969157 0.983546 0.989364 1.005655 1.017494 1.036832 1.038692 1.054113 1.067802 1.081210 1.087043 1.111724 1.137378 1.144336 1.150699 1.161426 1.174188 1.195156 1.241148 1.261014 1.291422 1.302580 1.319763 1.336847 1.362590 1.381273 1.394501 1.465007 1.477948 1.496057 1.537427 1.561064 1.660743 1.733092 1.755534 5.110385 5.133378 5.258391 7.448438 22.262617 22.304163 22.407838 22.439464 22.484647 22.496331 22.527478 22.531603 22.539942 22.582845 22.586553 22.595487 22.627999 22.650106 22.658473 22.670253 22.680487 22.755808 22.761033 31.348993 31.456026 31.505573 31.535988 41.452260 41.516487 41.557481 41.568330 191.706802 121.095873 29.116708 29.116849 29.117459 29.117126 22.046769 22.044229 22.044602 22.046835 15.956359 15.955685 15.956627 15.957040 15.956891 15.953877 15.957973 15.957337 15.954572 15.954486 15.953996 15.952734 15.955410 15.953621 15.954706 15.956045 15.955847 15.955698 15.954512 18.392815 17.452587 17.460364 17.473459 2.499123 2.321888 2.427569 2.820505 2.036664 2.092531 2.124667 1.579880 1.527250 1.714401 1.787723 1.665139 1.697516 1.712412 1.743061 1.804918 1.930922 1.769538 1.706642 1.664153 1.649164 1.525724 1.507990 1.426932 1.852381 1.549535 1.456163 1.701041 1.294281 1.093487 1.600070 1.682187 1.735024 1.675649 1.634169 1.404622 2.056492 1.616880 1.427037 1.291769 1.403792 1.461093 1.683939 1.512241 1.201120 1.884290 1.460791 1.632137 1.323238 1.670138 1.406896 1.275683 1.561817 1.351372 1.513389 1.443433 1.806329 1.436304 2.042083 1.514200 1.959304 1.812062 2.361584 1.909148 1.206930 1.312850 2.135132 2.485683 1.987092 1.920919 2.332974 2.440768 1.892656 1.723943 1.846111 1.404480 1.813397 1.981302 2.074321 2.002028 2.319318 1.829030 2.053652 1.867009 1.359738 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0.01318 -0.33247 1.17433 0.81418 0.73519 0.67086 0.90837 0.76427 0.96378 0.13659 0.08912 0.24503 1.17437 0.81386 0.75619 0.58283 0.83865 0.81520 0.96114 0.13536 0.13659 0.20295 1.17442 0.81398 0.75690 0.57598 0.84645 0.82949 0.92520 0.16249 0.20603 0.16165 1.17454 0.81396 0.79291 0.25173 0.88059 0.81886 0.78877 0.07871 0.08759 0.12568 1.17439 0.81391 0.76752 0.37822 0.89297 0.85659 0.82544 -0.01146 0.05378 -0.12340 1.17440 0.81412 0.75498 0.53301 0.85025 0.82717 0.93358 0.10348 0.10292 0.09543 1.17439 0.81401 0.75573 0.58809 0.86523 0.84697 0.89944 0.17648 0.18255 0.07929 1.17435 0.81388 0.75281 0.47745 0.88396 0.82715 0.89570 -0.02583 0.09296 -0.15335 1.17441 0.81401 0.75592 0.56237 0.87994 0.81618 0.90801 0.05606 0.17424 0.19422 1.17439 0.81402 0.75183 0.55902 0.90442 0.81270 0.89306 0.15931 0.16661 0.12098 1.17441 0.81414 0.75595 0.52983 0.90474 0.81124 0.88941 0.12555 0.13174 0.08829 1.17441 0.81413 0.75540 0.52361 0.88379 0.81881 0.90234 0.01142 0.19461 0.15748 1.17444 0.81415 0.75922 0.52591 0.90324 0.81429 0.87703 0.13828 0.18785 0.03005 0.49953 0.18368 0.51235 0.18196 0.51204 0.23039 0.51079 0.22587 0.51147 0.23964 0.51233 0.23992 0.48221 0.17449 0.50396 0.19079 0.51522 0.24352 0.51395 0.24687 0.50632 0.20452 0.50951 0.21416 0.51685 0.25780 0.51508 0.24957 0.51546 0.25342 0.51519 0.25035 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.338990 -0.251937 -0.269427 -0.208584 -0.196868 -0.166942 -0.428246 -0.019542 0.020511 -0.097450 -0.758602 0.128012 -0.346126 -0.149171 0.645419 -0.501737 -0.417134 -0.452596 0.186659 0.372054 -0.189335 -0.382194 0.260923 -0.335351 -0.356338 -0.225295 -0.236009 -0.224461 0.316792 0.305689 0.257562 0.263338 0.248895 0.247746 0.343298 0.305241 0.241255 0.239184 0.289168 0.276331 0.225353 0.235350 0.231119 0.234453 0.00000 4.70162141e-01 2.26864691e+00 2.34959199e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1950 5.7663 5.9721 8.3871 -152.9188 -184.0088 -165.5455 0.9519 -8.5542 -13.4905 14.5723 -16.5178 1.9455 0.9519 -8.5542 -13.4905 -91.5166 85.8133 26.1507 -24.2382 186.5711 -5.5563 -23.7764 44.3386 70.1974 20.0660 -8457.3373 -6510.6806 -1244.7562 326.7366 43.7073 -235.7618 -433.0616 -36.1257 -336.6334 -2343.7837 -1661.6971 -1267.5540 -153.0243 -225.8312 -13.7769 0 -1649.8627672 5.771E-9 2.389E-5 10.8341248,-12.2805439,1.4464191,0.7076817,-6.3598328,-10.0298797 C01 [X(C19H16N4O4S1)] 0.4701621 2.2686469 2.349592 @ -0.000000129 -0.000002659 -0.000017721 0.000024322 -0.000046299 -0.000004564 0.000010665 0.000011668 0.000032473 0.000015308 -0.000000826 0.000024840 -0.000028578 0.000005243 0.000060258 0.000046526 -0.000016195 -0.000013913 -0.000015160 -0.000024042 0.000012384 0.000045817 -0.000020451 -0.000018311 0.000015656 -0.000024513 -0.000115228 -0.000039886 0.000031998 -0.000067727 -0.000005243 -0.000026948 0.000018741 0.000010864 0.000050697 0.000004633 -0.000011129 -0.000013944 -0.000032397 -0.000087718 0.000031164 0.000030292 0.000031052 0.000038088 -0.000024270 0.000000524 0.000027392 0.000013903 0.000009003 0.000000753 -0.000015544 -0.000015224 -0.000030163 0.000029266 -0.000022064 -0.000064470 -0.000030978 -0.000003683 0.000004407 0.000050212 0.000025310 0.000010493 0.000019697 -0.000003066 0.000014430 -0.000040749 -0.000023120 0.000015678 -0.000013803 0.000017521 -0.000014060 0.000015251 0.000003022 0.000004268 0.000014204 -0.000009716 0.000000068 0.000000068 -0.000006090 -0.000002287 0.000003095 0.000001262 -0.000001456 0.000008688 -0.000002583 -0.000005231 0.000013131 -0.000010525 0.000008895 0.000004080 0.000004585 -0.000003861 0.000008822 -0.000000713 0.000018121 0.000009641 -0.000006289 0.000001760 -0.000013789 0.000010059 0.000013056 -0.000013687 0.000025613 0.000020048 0.000014069 0.000005762 0.000004919 0.000008033 0.000001094 0.000005833 0.000000354 -0.000001461 -0.000002295 -0.000001671 0.000004203 -0.000005865 0.000011438 -0.000006528 0.000001711 -0.000000032 -0.000003269 -0.000003844 0.000000354 -0.000003461 -0.000004880 0.000005852 0.000001060 -0.000001416 0.000004778 -0.000003591 -0.000004985 0.000005825 380.29269999999974 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000178427 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H16N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.29269999999974 0 1 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25908.inp" -scrdir="/scratch/" chk=000178427-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178427 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 32 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000050 0.093866 0.025798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.340955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2687.3638541752 320 748 320 103 103 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 44 44 44 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 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.554275 0.000000 4.816811 4.607854 0.000000 6.616617 9.117117 5.095636 0.000000 5.205581 7.841198 4.146495 2.279708 0.000000 2.828694 2.311001 5.185602 8.732751 7.213556 0.000000 4.191511 2.661188 2.325754 6.774698 5.883800 3.691514 0.000000 2.749650 4.616032 6.797970 9.274420 7.619691 2.317392 5.706079 0.000000 5.404146 7.971618 4.150184 1.291792 1.289414 7.489967 5.760476 8.026357 0.000000 2.839450 2.463150 2.803920 6.708920 5.473251 2.504906 1.462711 4.316482 5.543568 0.000000 1.929122 3.632504 3.561886 6.176185 5.161224 2.945242 2.521556 4.084242 5.043379 1.561881 0.000000 3.292660 1.270552 4.147979 8.224767 6.862890 1.381537 2.416714 3.647964 7.031592 1.548870 2.565127 0.000000 4.096751 2.846993 6.527412 10.207363 8.614672 1.495386 4.934411 2.466571 8.954195 3.913720 4.402604 2.520732 0.000000 1.806867 3.678747 5.553570 8.265502 6.696317 1.435151 4.432192 1.303863 7.015856 3.030699 2.830730 2.552214 2.367142 0.000000 2.780120 4.905345 3.257190 4.808362 4.184347 4.433824 3.030323 5.365643 3.783445 2.598069 1.516835 3.943107 5.906893 4.173281 0.000000 4.025134 4.318949 7.392070 10.470067 8.766561 2.372638 6.062389 1.503280 9.202531 4.820248 4.965673 3.709521 1.566461 2.263687 6.392017 0.000000 3.212670 5.694138 2.945060 3.643251 2.770524 5.141532 3.689353 5.884089 2.487412 3.234501 2.556139 4.691553 6.629302 4.756025 1.414904 6.989547 0.000000 3.897699 5.665223 4.096517 5.007269 5.007802 5.428830 3.680514 6.379118 4.270805 3.645850 2.534493 4.871290 6.833662 5.230371 1.416928 7.378472 2.442529 0.000000 4.996519 3.842338 1.272189 6.044156 5.292655 4.874128 1.395412 6.773580 5.144908 2.480156 3.412669 3.639484 6.140214 5.494144 3.375151 7.207212 3.580874 3.982127 0.000000 4.497656 6.961302 3.592599 2.380679 2.383291 6.536237 4.710909 7.217052 1.486262 4.530529 3.833358 6.030326 8.026470 6.125160 2.428974 8.371378 1.406555 2.784569 4.313660 0.000000 5.028778 6.950703 4.585873 4.176679 4.800055 6.779602 4.717753 7.641435 3.776191 4.847272 3.843827 6.185471 8.210292 6.516563 2.463839 8.712814 2.835159 1.414359 4.659024 2.418265 0.000000 5.290360 7.534365 4.379997 2.769910 3.650493 7.270152 5.172529 8.022655 2.494110 5.224813 4.368424 6.694968 8.751778 6.913121 2.852001 9.168236 2.473340 2.446819 4.817588 1.412003 1.407946 0.000000 6.432081 4.610204 2.432706 6.783285 6.381147 6.081895 2.464045 8.123176 6.093512 3.826193 4.726604 4.749165 7.222498 6.850562 4.590765 8.431785 4.845326 4.853155 1.502535 5.311880 5.324151 5.549774 0.000000 7.452221 5.787369 2.860435 6.758508 6.464823 7.226110 3.725626 9.208126 6.227328 4.949721 5.872541 5.922609 8.359596 7.949335 5.562131 9.531535 5.506422 5.856135 2.497040 5.745946 6.080332 6.034309 1.418776 0.000000 7.015444 4.670365 3.710912 7.809333 7.577421 6.400323 2.923776 8.541107 7.166564 4.385689 5.175217 5.043354 7.414000 7.291134 5.166618 8.736162 5.730692 5.144382 2.570622 6.204812 5.677936 6.197650 1.420000 2.450937 0.000000 8.789904 6.784775 4.264847 7.766023 7.709036 8.431008 4.902395 10.494284 7.388524 6.224860 7.133789 7.086062 9.486738 9.237348 6.804678 10.740577 6.812075 6.921540 3.804286 6.931263 7.036597 7.046665 2.453521 1.409606 2.827754 0.000000 8.424459 5.864510 4.876588 8.694284 8.662674 7.737873 4.326508 9.916843 8.194694 5.788548 6.573205 6.372412 8.668408 8.679893 6.485902 10.044592 6.994675 6.330702 3.853922 7.315380 6.691000 7.185750 2.454548 2.826296 1.411586 2.448982 0.000000 9.222291 6.819200 5.101382 8.680611 8.725324 8.657529 5.146110 10.815279 8.298000 6.579752 7.436923 7.280819 9.626159 9.563524 7.206440 10.974123 7.468284 7.132084 4.336924 7.639844 7.313492 7.572627 2.835637 2.447609 2.449015 1.415415 1.414426 0.000000 2.906938 3.099748 2.402930 6.286541 4.778416 2.901766 2.097246 4.435548 5.068971 1.110320 2.176527 2.190009 4.271345 3.224367 2.886937 5.005491 3.012883 4.150322 2.561780 4.314184 5.181031 5.262914 4.021250 4.892475 4.877164 6.251889 6.241716 6.829307 0.000000 2.482582 3.606980 4.387939 6.962735 6.155257 3.033132 2.871582 4.188313 5.910313 2.194216 1.103796 2.717920 4.323472 3.037734 2.156328 4.955499 3.452078 2.599846 3.973275 4.582979 4.012043 4.839422 5.087604 6.362885 5.239117 7.515664 6.593183 7.617944 3.085954 0.000000 4.671214 2.924970 7.031788 10.775029 9.339111 2.138095 5.164372 3.152054 9.557017 4.336647 4.727812 2.885481 1.103730 3.049476 6.240660 2.243963 7.144047 6.977755 6.471211 8.508216 8.386197 9.084522 7.417422 8.643475 7.398109 9.681522 8.591569 9.660056 4.914391 4.392546 0.000000 4.830274 2.781015 6.570290 10.585399 8.900957 2.134876 5.092693 3.297188 9.324928 4.212817 5.019902 2.774881 1.101597 3.172244 6.484601 2.253121 7.091208 7.480459 6.185378 8.488682 8.827292 9.289753 7.183652 8.220022 7.420072 9.303603 8.608550 9.478999 4.420438 5.066607 1.787617 0.000000 4.625175 4.870380 7.750954 10.843150 8.984284 3.064368 6.642105 2.132698 9.558432 5.387210 5.686925 4.313723 2.231104 2.954466 7.062404 1.104789 7.488177 8.159289 7.675202 8.869041 9.453250 9.784309 8.917166 9.914157 9.329632 11.138468 10.624731 11.463428 5.371282 5.831105 3.056384 2.437211 0.000000 4.728495 5.018449 8.339610 11.301928 9.678848 3.208296 6.861187 2.131831 10.054172 5.671140 5.667183 4.514808 2.231434 3.054041 7.093373 1.102505 7.799440 7.953076 8.080130 9.156831 9.304309 9.860367 9.258915 10.420716 9.445428 11.595292 10.730587 11.737980 5.974928 5.479521 2.428391 2.962869 1.784042 0.000000 4.822730 2.162866 3.212011 7.757559 6.909912 3.761038 1.027444 5.954979 6.771487 2.105902 3.182538 2.406484 4.781565 4.749244 3.880067 6.086397 4.678375 4.354240 2.097149 5.686157 5.437039 6.037817 2.638869 3.977384 2.650301 4.960222 3.978715 4.962863 2.872152 3.235721 4.836065 4.871801 6.703434 6.806268 0.000000 3.018234 5.568416 2.862440 3.953208 2.413854 4.861525 3.842910 5.498513 2.672229 3.156878 2.807628 4.517546 6.305124 4.434553 2.199238 6.579958 1.092641 3.448649 3.710104 2.160508 3.927081 3.447629 5.093073 5.655486 6.123044 7.028641 7.410454 7.805989 2.586932 3.861084 6.965812 6.669124 6.935775 7.474938 4.846537 0.000000 4.179071 5.472869 4.753764 6.079554 6.080489 5.341903 3.799178 6.361555 5.366954 3.837603 2.726443 4.800365 6.633697 5.255722 2.176031 7.249732 3.434423 1.096170 4.366984 3.880729 2.175813 3.436156 5.101348 6.253928 5.102483 7.223479 6.253516 7.227730 4.578587 2.327029 6.606350 7.342690 8.129796 7.707888 4.241777 4.359059 0.000000 5.942263 7.657001 5.485085 4.841070 5.772966 7.595666 5.461778 8.471235 4.661778 5.723809 4.711553 6.981012 8.979345 7.371230 3.451608 9.514475 3.929534 2.177763 5.422012 3.416019 1.094418 2.171256 5.872574 6.619718 6.020393 7.416001 6.885026 7.540858 6.160512 4.683379 9.050953 9.630638 10.314254 10.032610 6.061320 5.021494 2.502012 0.000000 6.323724 8.578571 5.160120 2.423303 3.968950 8.356467 6.146361 9.067294 2.689658 6.278846 5.460965 7.765850 9.840364 7.979213 3.944377 10.238828 3.450539 3.451919 5.654397 2.170875 2.195842 1.092892 6.228921 6.535690 6.875659 7.427984 7.726986 7.984604 6.267681 5.916328 10.176905 10.366366 10.837343 10.930753 6.999065 4.326967 4.358368 2.537128 0.000000 7.307782 6.099726 2.505405 6.171321 5.736900 7.292793 4.011390 9.129365 5.636937 5.002656 5.919160 6.077917 8.471606 7.896021 5.528023 9.528960 5.202960 5.997358 2.653766 5.388598 6.153828 5.870309 2.162955 1.094857 3.432298 2.190512 3.920802 3.449698 4.706800 6.574900 8.886276 8.307701 9.823262 10.480559 4.463101 5.203304 6.558121 6.807256 6.331101 0.000000 6.544258 4.124838 4.057505 8.087108 7.808849 5.823182 2.639572 7.950207 7.372105 4.018572 4.672946 4.516476 6.789859 6.729772 4.836665 8.120383 5.648016 4.726893 2.819783 6.246897 5.444313 6.177801 2.192791 3.450499 1.096192 3.923375 2.167399 3.435364 4.730470 4.534385 6.655612 6.901085 8.804854 8.743055 2.155827 6.105313 4.480994 5.743682 6.946627 4.342749 0.000000 9.612980 7.727965 4.918242 8.019315 8.029825 9.329936 5.858822 11.350159 7.752890 7.113425 8.032064 8.006857 10.386238 10.103561 7.627379 11.609707 7.478853 7.777313 4.670249 7.483780 7.776320 7.633789 3.444575 2.173612 3.923016 1.095265 3.442017 2.180623 7.021768 8.486330 10.637018 10.152360 11.946257 12.501054 5.975953 7.635019 8.159658 8.156182 7.905283 2.527234 5.018569 0.000000 9.012854 6.252603 5.840589 9.558224 9.599613 8.196427 4.989531 10.388774 9.074790 6.426727 7.131546 6.861882 9.030375 9.185138 7.114851 10.447495 7.769970 6.821615 4.741944 8.103469 7.209566 7.855938 3.445907 3.921620 2.175149 3.442143 1.095375 2.179666 7.006489 6.992541 8.822465 9.001801 11.087088 11.047676 4.488885 8.249678 6.582009 7.277261 8.393465 5.016057 2.489344 4.348016 0.000000 10.307023 7.781363 6.172721 9.540489 9.702404 9.691055 6.218755 11.872912 9.243437 7.659476 8.506109 8.311118 10.611310 10.628550 8.256534 11.990988 8.518916 8.107925 5.432418 8.622090 8.217391 8.481044 3.931256 3.440418 3.441161 2.181812 2.179771 1.095621 7.919332 8.646522 10.602004 10.436235 12.479923 12.735008 5.979690 8.875200 8.166152 8.356912 8.816323 4.358991 4.336867 2.513548 2.510613 0.000000 C19H16N4O4S 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 0 380.29269999999974 AuxInfo=1/0/N:28,26,27,21,24,25,18,22,16,13,17,23,15,20,10,11,19,12,14,8,7,6,9,3,2,4,5,1/E:(2,3)(5,6)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:44SO1O1O1O1NNN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s7;s1s10;s2s6s10;s6;s1s6s8;s11;s8s13;s15;s15;s3s7;s9s17;s18;s20s21;s19;s23;s23;s24;s25;s26s27;s10;s11;s13;s13;s16;s16;s7;s17;s18;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1814602 0.1307023 0.0866200 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= 20910 NPrTT= 107588 LenC2= 17258 LenP2D= 52552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.06D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 302 303 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1649.23791374918 -1648.31395539183 0.923958357343 -1647.37549032986 0.938465061980 -1649.47963798908 -2.104147659224 -1649.70876205679 -0.229124067711 -1649.47830092093 0.230461135856 -1649.77513332968 -0.296832408746 -1649.85641282333 -0.081279493649 -1649.85809461142 -0.001681788088 -1649.86262820085 -0.004533589437 -1649.86275657237 -0.000128371516 -1649.86277657895 -0.000020006584 -1649.86278289431 -0.000006315357 -1649.86271121594 0.000071678374 -1649.86271940776 -0.000008191822 -1649.86271419123 0.000005216525 -1649.86272243972 -0.000008248486 -1649.86272277966 -0.000000339945 -1649.86272281543 -0.000000035770 -1649.86272281891 -0.000000003471 -1649.86272281904 -0.000000000137 -1649.86272281910 -0.000000000059 -1649.86272281904 0.000000000057 -1649.86272282 23 1.642988704993e+03 -9.240604498636e+03 3.260389216648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 402653184 MDV= 402442343 LenX= 402442343 LenY= 402339502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 7.44D+02 9.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 7.33D+02 7.88D+00. 132 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.40D+00 7.47D-02. 132 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.57D-03 2.97D-03. 116 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 3.66D-07 5.42D-05. 25 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 3.71D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 7.21D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 672 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.972 11.606 259.105 9.243 -24.175 204.082 643.984 26.887 490.150 36.517 -92.689 463.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9706S 2017-09-13T20:45:22.000+02:00 -88.12825 -18.79742 -18.79689 -18.77740 -18.74810 -14.20774 -14.08413 -14.04240 -14.01735 -10.04171 -10.01899 -10.01607 -9.98640 -9.98198 -9.97609 -9.96812 -9.95440 -9.95358 -9.94198 -9.94046 -9.93999 -9.93782 -9.93385 -9.92829 -9.92457 -9.92393 -9.92089 -9.91916 -7.72920 -5.75258 -5.74761 -5.73813 -1.10658 -0.99581 -0.96170 -0.95120 -0.94074 -0.86764 -0.84250 -0.82495 -0.79465 -0.78429 -0.74584 -0.72704 -0.71485 -0.69369 -0.69189 -0.68886 -0.64808 -0.62579 -0.62292 -0.59058 -0.58084 -0.56775 -0.55968 -0.54828 -0.53767 -0.51562 -0.49917 -0.49819 -0.47842 -0.47281 -0.46534 -0.46482 -0.45969 -0.44807 -0.44242 -0.43318 -0.42547 -0.42398 -0.41563 -0.41266 -0.40419 -0.39768 -0.39382 -0.39286 -0.38901 -0.38012 -0.37324 -0.36920 -0.36542 -0.35936 -0.35412 -0.35065 -0.33778 -0.33392 -0.32676 -0.32586 -0.32090 -0.31478 -0.26738 -0.26191 -0.26161 -0.25674 -0.25338 -0.25277 -0.24407 -0.24088 -0.23596 -0.23501 -0.23324 -0.22338 -0.21898 -0.13524 -0.08977 -0.08625 -0.07277 -0.05362 -0.05174 -0.03792 -0.02312 -0.00258 0.00225 0.05106 0.05520 0.05817 0.07138 0.07609 0.07947 0.08946 0.09228 0.09573 0.09660 0.10265 0.10845 0.11671 0.11903 0.12395 0.12758 0.13080 0.13696 0.13854 0.14817 0.15113 0.15463 0.16086 0.16387 0.17037 0.18133 0.18462 0.18775 0.19618 0.19928 0.20631 0.21095 0.21978 0.22480 0.22862 0.23463 0.23714 0.23973 0.24829 0.25452 0.26598 0.26680 0.27074 0.27211 0.27285 0.27822 0.29375 0.29976 0.30132 0.30521 0.30930 0.31557 0.31664 0.32413 0.32540 0.33174 0.33487 0.33835 0.34113 0.34734 0.35292 0.35714 0.35802 0.35988 0.36620 0.37345 0.37945 0.38551 0.38586 0.39096 0.39141 0.39659 0.39927 0.40260 0.40904 0.41248 0.41673 0.42519 0.42945 0.43563 0.44451 0.45278 0.46096 0.46444 0.47550 0.48404 0.48748 0.49725 0.50424 0.51170 0.51313 0.52283 0.53402 0.54134 0.55017 0.55740 0.56875 0.57286 0.58176 0.59213 0.59635 0.59960 0.60630 0.61226 0.62037 0.62954 0.63234 0.64547 0.65737 0.66032 0.66599 0.67458 0.68487 0.68734 0.69325 0.71323 0.72996 0.73552 0.75310 0.76450 0.77620 0.78102 0.78883 0.79855 0.82451 0.83406 0.84368 0.85708 0.86730 0.87950 0.89859 0.89886 0.90568 0.91670 0.92128 0.92968 0.93859 0.94001 0.94504 0.95937 0.96914 0.98360 0.98937 1.00569 1.01747 1.03683 1.03874 1.05411 1.06781 1.08121 1.08704 1.11173 1.13738 1.14436 1.15070 1.16145 1.17422 1.19516 1.24116 1.26103 1.29142 1.30255 1.31976 1.33684 1.36257 1.38127 1.39450 1.46500 1.47796 1.49606 1.53744 1.56107 1.66073 1.73310 1.75553 5.11039 5.13339 5.25838 7.44844 22.26263 22.30417 22.40784 22.43946 22.48466 22.49633 22.52748 22.53161 22.53996 22.58286 22.58656 22.59549 22.62800 22.65011 22.65849 22.67027 22.68049 22.75581 22.76105 31.34899 31.45602 31.50558 31.53599 41.45226 41.51648 41.55748 41.56833 191.70680 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.338857 -0.251923 -0.269416 -0.208605 -0.196864 -0.166896 -0.428007 -0.019596 0.020498 -0.097572 -0.758452 0.127809 -0.346173 -0.149117 0.645256 -0.501635 -0.416823 -0.452670 0.186489 0.372059 -0.189331 -0.382227 0.261141 -0.335400 -0.356569 -0.225352 -0.236026 -0.224441 0.316883 0.305717 0.257571 0.263345 0.248870 0.247731 0.343304 0.305244 0.241248 0.239169 0.289176 0.276366 0.225436 0.235365 0.231119 0.234445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O N N N N C C C C C C C C C C C C C C C C C C C 0.338857 -0.251923 -0.269416 -0.208605 -0.196864 -0.166896 -0.084703 -0.019596 0.020498 0.219311 -0.452735 0.127809 0.174743 -0.149117 0.645256 -0.005034 -0.111580 -0.211422 0.186489 0.372059 0.049838 -0.093051 0.261141 -0.059035 -0.131133 0.010014 -0.004907 0.010003 0.00000 -5.42747840e-01 -2.51735745e+00 2.06360798e+00 3.51971584e+02 1.16055492e+01 2.59105273e+02 9.24269460e+00 -2.41748319e+01 2.04082213e+02 -7.4851 -4.5716 -0.0011 0.0012 0.0012 5.8054 20.7555 25.0618 26.6884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7421 25.0184 26.5241 33.3688 37.1034 47.9236 67.3991 80.7712 94.2101 108.6540 116.7371 146.4391 162.7359 173.3026 178.8287 212.6655 216.7083 237.3947 266.9951 275.8235 282.4100 337.2719 357.4779 378.2117 397.4508 403.5283 419.7455 427.3930 450.0651 459.1310 499.2833 502.6267 534.0128 561.1065 592.9462 602.0891 607.5703 616.5296 640.2308 663.0431 668.0027 681.5397 689.6831 697.8738 704.6346 715.2150 740.6036 756.2427 781.2041 796.0981 819.4236 821.0670 857.8689 874.3756 913.0576 926.7749 938.4650 940.2775 947.1031 957.4396 975.1796 987.6731 989.2970 990.2075 994.6535 998.9029 1008.5519 1024.3244 1032.7734 1069.7339 1080.4648 1085.8027 1091.2041 1093.8810 1157.9967 1168.9367 1174.6004 1176.6227 1177.5939 1182.3788 1191.9404 1208.2003 1209.3260 1215.0047 1231.9474 1261.8865 1289.1408 1296.1710 1308.3111 1319.2077 1322.8830 1342.7386 1374.3725 1375.7654 1386.3406 1402.7387 1431.9476 1439.1091 1458.3499 1466.4871 1478.0519 1486.4212 1488.1485 1559.1152 1565.9729 1583.3871 1592.5332 1603.9745 1611.7867 1616.5954 2978.1347 3017.7808 3026.7553 3044.5002 3074.8271 3099.2436 3126.3819 3134.3876 3135.2082 3148.0279 3160.0004 3161.2865 3171.3145 3183.0435 3188.3357 3464.0999 7.2276 4.9939 4.8391 8.1193 6.1332 8.9313 8.4818 6.0735 4.6418 9.2280 5.5970 6.4351 4.4340 5.4301 3.4431 5.2310 7.1365 4.8521 5.3586 6.3746 5.1992 7.4676 10.2559 8.4494 4.3948 3.3043 5.3750 3.4780 7.3911 5.3054 5.7727 7.3145 5.8564 7.0199 7.0689 5.1330 2.0390 3.2058 5.7104 5.0650 7.6149 4.0559 3.9836 2.8837 1.5881 4.6857 4.6828 7.0252 6.6145 2.4426 1.5318 1.4070 1.2483 6.6693 5.2452 1.8563 3.1258 1.4539 1.4139 4.8259 4.7241 1.4548 5.0546 5.8556 3.7091 1.4575 1.3437 2.4186 4.0234 1.6815 1.9915 1.6284 2.1449 2.3078 1.6307 3.0230 1.0620 1.2276 1.2453 1.8056 1.1954 2.3359 1.2205 1.9049 2.4146 1.6706 1.9094 1.3167 1.4194 1.3502 1.5779 1.3816 11.1895 9.0389 8.9819 5.3609 2.2091 2.5547 1.9166 1.1356 2.8237 2.0746 1.1518 7.7923 7.5598 7.3566 6.4919 6.2765 5.9835 7.1281 1.0813 1.0609 1.0633 1.0865 1.1030 1.1060 1.0859 1.0892 1.0882 1.0924 1.0961 1.0932 1.1008 1.0924 1.0965 1.0760 0.0018 0.0018 0.0020 0.0053 0.0050 0.0121 0.0227 0.0233 0.0243 0.0642 0.0449 0.0813 0.0692 0.0961 0.0649 0.1394 0.1975 0.1611 0.2251 0.2857 0.2443 0.5005 0.7722 0.7121 0.4090 0.3170 0.5580 0.3743 0.8821 0.6589 0.8479 1.0887 0.9840 1.3022 1.4643 1.0963 0.4435 0.7180 1.3791 1.3119 2.0020 1.1100 1.1164 0.8275 0.4646 1.4122 1.5133 2.3672 2.3784 0.9121 0.6060 0.5588 0.5413 3.0042 2.5764 0.9394 1.6220 0.7574 0.7473 2.6065 2.6469 0.8361 2.9147 3.3828 2.1620 0.8568 0.8053 1.4952 2.5284 1.1337 1.3698 1.1311 1.5047 1.6270 1.2884 2.4337 0.8633 1.0013 1.0174 1.4873 1.0006 2.0090 1.0517 1.6568 2.1591 1.5674 1.8696 1.3034 1.4315 1.3844 1.6269 1.4676 12.4528 10.0798 10.1709 6.2150 2.6689 3.1173 2.4016 1.4388 3.6346 2.7006 1.5028 11.1603 10.9227 10.8668 9.7005 9.5141 9.1584 10.9756 5.6507 5.6926 5.7396 5.9338 6.1444 6.2589 6.2537 6.3046 6.3022 6.3782 6.4486 6.4372 6.5228 6.5209 6.5675 7.6075 0.9320 0.1112 0.5391 0.2227 0.7678 0.6022 1.8944 0.3772 1.8788 6.2813 6.8065 1.5854 1.3001 2.0324 3.1836 0.7521 3.4360 1.3024 5.9412 26.0053 0.8149 18.4402 12.8863 4.2620 2.9080 0.5432 6.7829 5.6020 7.6107 7.5676 12.1580 2.5982 9.8468 15.4103 5.8803 2.5607 40.6374 20.1572 3.4159 4.2333 21.0628 11.7767 5.8614 46.0787 108.4596 6.6719 6.9152 11.5264 7.9793 15.3866 30.5440 1.5521 2.0215 0.5745 5.3880 15.3690 10.6395 2.8708 4.6857 6.5604 21.6808 1.6268 2.7594 0.1554 2.2690 0.3717 1.4388 11.0517 12.9942 0.3186 18.2061 10.2969 23.8026 15.5385 16.0850 63.8253 2.5616 1.5211 6.7746 26.4053 12.9412 88.0056 36.5263 82.7574 89.1125 22.2319 90.1704 12.8815 12.4906 5.5330 47.2080 22.8010 118.5731 321.7057 1.7259 1.7873 22.2146 19.8476 378.2635 0.6573 26.5930 98.2737 16.6582 354.0135 194.2982 99.9683 3.6311 16.2294 8.4745 0.3792 26.3629 37.8330 26.9072 4.6346 8.1217 18.9622 4.6327 5.8197 4.4541 20.8533 14.6207 11.3419 21.2587 5.7331 5.6779 73.6309 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 -0.04 -0.02 0.00 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