Gaussian 09 GINC-KIMIK2025 CBGUSER 000243953 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 389.2764031999997 0 1 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46SFOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s1s10s19;s9s10s11;s1;s22;s23;s23;s24;s25;s2s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17484.inp" -scrdir="/scratch/" chk=000243953.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243953 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 32 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 24 24 25 25 26 26 27 27 20 22 28 13 15 12 35 14 36 16 38 13 17 18 18 19 17 21 20 21 21 41 42 13 14 29 30 15 31 16 32 33 34 19 37 20 23 39 40 24 25 26 43 27 44 28 45 28 46 1.7395 1.8243 1.3344 1.4314 1.4592 1.415 0.9992 1.4331 0.9858 1.4294 0.9834 1.4752 1.4013 1.4487 1.329 1.4071 1.3692 1.3844 1.3479 1.4024 1.3847 1.0103 1.008 1.5565 1.5567 1.1123 1.1179 1.5426 1.1081 1.5338 1.118 1.1054 1.1074 1.4481 1.0822 1.4098 1.4904 1.1086 1.1092 1.4062 1.406 1.396 1.0911 1.3961 1.0909 1.3981 1.0892 1.398 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 20 13 12 14 16 13 13 17 18 17 20 21 21 41 4 4 4 13 13 14 3 3 3 7 7 12 5 5 5 12 12 15 3 3 3 14 14 16 6 6 6 15 15 33 7 7 9 7 7 8 8 8 17 1 1 10 9 9 10 1 1 1 23 23 39 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 2 2 26 1 3 4 5 6 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 15 35 36 38 17 18 18 19 21 21 41 42 42 13 14 29 14 29 29 7 12 30 12 30 30 12 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 9 19 19 8 37 37 17 20 20 10 19 19 10 11 11 23 39 40 39 40 40 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27 104.0163 111.5543 110.3782 110.0863 109.9802 128.7934 125.1854 105.5783 106.1197 113.1276 118.2507 118.778 119.2317 117.1111 109.5083 110.7107 104.0537 104.5408 113.8424 114.2576 108.6316 107.0599 104.7491 112.8666 109.4877 113.5893 108.314 105.0154 110.2171 106.2893 112.5007 114.0722 106.7832 108.4822 103.5211 114.3329 111.7322 111.2572 109.5548 109.9248 103.019 111.8633 112.2846 109.8326 129.6598 105.8938 124.433 112.4982 120.7828 126.7169 109.8773 133.1684 116.9532 119.6846 119.5514 120.7631 126.4527 117.3299 116.1709 103.915 110.5479 110.537 113.2432 113.2138 105.4932 120.0553 120.0706 119.874 120.5574 119.9731 119.4692 120.5598 119.9823 119.4576 117.9702 120.7686 121.261 117.9677 120.7738 121.2582 118.468 118.462 123.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 22 22 20 20 20 15 15 15 13 13 13 35 35 35 36 36 36 38 38 38 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 41 41 42 42 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 5 5 5 12 12 12 31 31 31 3 3 3 14 14 14 32 32 32 7 7 9 9 8 8 17 17 1 1 39 39 40 40 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 22 22 22 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 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 19 23 39 40 7 12 30 14 16 32 13 14 29 12 15 31 15 33 34 3 12 30 3 12 30 9 19 9 19 8 37 8 37 7 37 17 20 7 19 10 11 1 19 9 11 9 10 9 10 3 7 30 3 7 30 3 7 30 5 15 31 5 15 31 5 15 31 3 16 32 3 16 32 3 16 32 6 33 34 6 33 34 6 33 34 8 20 8 20 1 10 1 10 24 25 24 25 24 25 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 2 27 2 27 2 26 2 26 -0.8793 179.4632 -178.742 59.4512 -56.9758 -101.6296 20.5392 141.4464 -15.0138 108.6682 -133.0671 -76.6077 38.1455 161.3356 70.4563 -176.2977 -53.0118 -67.4218 55.8837 172.8977 85.3166 -33.2506 -160.836 -85.9191 155.5137 27.9283 7.0253 -174.2801 179.5973 -1.7081 174.7399 -5.7581 1.8218 -178.6762 -1.0788 179.4549 -0.0606 179.5249 179.0122 0.5345 -1.576 175.8386 179.6597 -0.6871 1.7131 -175.7278 169.6692 -12.6478 15.0903 -167.2267 101.3924 -139.1284 -13.7322 -17.2602 102.2191 -132.3848 -142.6168 -23.1376 102.2586 2.8746 -109.5232 124.9555 120.7076 8.3098 -117.2116 -114.1982 133.404 7.8826 -111.4713 128.5432 1.0551 3.1943 -116.7912 115.7206 127.7511 7.7656 -119.7226 86.8302 -35.3237 -159.346 -154.1384 83.7076 -40.3147 -26.4075 -148.5615 87.4162 1.1694 -178.4915 179.9509 0.2901 -0.1201 -179.7738 179.4426 -0.211 89.8678 -90.0224 -150.1354 29.9743 -30.1001 150.0096 179.7693 -0.4605 -0.3403 179.43 -179.7692 0.454 0.3404 -179.4364 0.1346 179.9508 -179.6368 0.1794 -0.1348 -179.9521 179.6432 -0.1741 -179.8804 0.0751 0.3044 -179.7401 179.8804 -0.075 -0.3032 179.7413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 16477 LenP2D= 50182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.56D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00228 0.00249 0.00325 0.00436 0.00635 0.00887 0.01017 0.01171 0.01236 0.01299 0.01561 0.01609 0.01641 0.01709 0.01845 0.01883 0.01932 0.02024 0.02068 0.02080 0.02101 0.02107 0.02115 0.02121 0.02128 0.02130 0.02319 0.03130 0.03296 0.03457 0.03989 0.04252 0.04463 0.04977 0.05026 0.05127 0.05799 0.05912 0.06006 0.06323 0.06353 0.06571 0.06734 0.07305 0.08124 0.08753 0.10538 0.11235 0.11519 0.13649 0.13870 0.14135 0.15360 0.15867 0.15981 0.15998 0.16000 0.16001 0.16003 0.16014 0.16300 0.16498 0.17075 0.18295 0.18912 0.19396 0.20264 0.21873 0.22001 0.22256 0.23004 0.23669 0.24110 0.24562 0.24879 0.24995 0.25000 0.25001 0.25025 0.25063 0.25081 0.25498 0.25834 0.26869 0.28264 0.29102 0.30165 0.31266 0.31772 0.32152 0.32381 0.32684 0.32747 0.32844 0.32902 0.33222 0.33935 0.34257 0.34687 0.34708 0.34870 0.34907 0.35068 0.35693 0.35800 0.37138 0.38759 0.40451 0.41351 0.41709 0.41783 0.42326 0.42923 0.43424 0.44262 0.44719 0.45003 0.45473 0.45934 0.46021 0.46286 0.47049 0.47461 0.48378 0.48789 0.49808 0.50325 0.50828 0.53508 0.54515 0.57405 RFO step: Lambda=-2.76764592D-07. 1 2 3 0.00212305 0.00000204 0.00000000 0.00000128 0.00000048 0.00000048 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 R48 R49 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 A82 A83 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 D121 D122 D123 D124 3.41999 3.63163 2.66372 2.78411 2.82298 2.75539 1.88999 2.78563 1.86924 2.76414 1.87502 2.77117 2.64585 2.67606 2.52670 2.66247 2.57081 2.59732 2.56518 2.61120 2.60339 1.91971 1.91869 2.92617 2.95192 2.09004 2.08601 2.91298 2.08536 2.89340 2.09121 2.09888 2.08585 2.70289 2.05676 2.68219 2.84957 2.07887 2.07913 2.68325 2.68267 2.66726 2.07064 2.66775 2.07070 2.65621 2.06671 2.65582 2.06672 1.73945 1.92947 1.85543 1.92118 1.87277 2.25042 2.17875 1.85067 1.81834 1.95977 2.07363 2.07351 2.09246 2.11596 1.87576 1.91635 1.92434 1.82628 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-0.00254 -0.00233 -0.00229 -0.00268 -0.00264 0.00008 0.00005 0.00004 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00006 -0.00010 -0.00004 -0.00007 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00005 0.00007 0.00009 0.00000 -0.00002 0.00002 0.00000 3.42005 3.63116 2.66378 2.78449 2.82278 2.75525 1.88989 2.78593 1.86932 2.76435 1.87500 2.77107 2.64594 2.67607 2.52666 2.66248 2.57073 2.59742 2.56513 2.61117 2.60332 1.91971 1.91868 2.92595 2.95176 2.09010 2.08598 2.91280 2.08532 2.89341 2.09122 2.09888 2.08584 2.70288 2.05677 2.68215 2.84966 2.07887 2.07918 2.68324 2.68267 2.66727 2.07065 2.66780 2.07070 2.65621 2.06669 2.65580 2.06671 1.73949 1.92935 1.85534 1.92100 1.87270 2.25097 2.17829 1.85059 1.81830 1.95984 2.07359 2.07354 2.09246 2.11601 1.87526 1.91608 1.92467 1.82635 1.95189 1.96537 1.92502 1.86455 1.89639 2.01175 1.86633 1.89742 1.92698 1.89079 1.96225 1.82015 1.91267 1.94583 1.85212 1.86664 1.88732 2.00317 1.92046 1.92850 1.94212 1.94313 1.84216 1.90335 1.91763 1.91476 2.24481 1.83651 2.20187 1.98175 2.11618 2.18525 1.93752 2.31968 2.02598 2.09939 2.09337 2.09043 2.21463 2.04991 2.01865 1.90308 1.85606 1.85133 1.97393 1.97458 1.89716 2.10461 2.10522 2.07336 2.11357 2.08597 2.08364 2.11371 2.08637 2.08311 2.06079 2.12632 2.09607 2.06064 2.12634 2.09620 2.06945 2.06945 2.14428 -0.01815 3.12078 -3.11339 1.03605 -0.98166 -2.11555 0.08295 2.12715 0.22413 2.37020 -1.83584 -2.33320 -0.35675 1.81858 1.68045 -2.61969 -0.46144 -0.94987 1.17738 -3.02929 1.20878 -0.90407 -3.01534 -1.83254 2.33779 0.22652 0.07413 -3.06843 3.13010 -0.01246 3.07527 -0.06789 0.01475 -3.12842 -0.00995 3.13329 0.00146 -3.13429 -3.13765 0.00510 -0.00839 3.13300 -3.14103 0.00323 0.00455 -3.13685 -3.12523 0.01618 -0.03525 3.10616 1.68561 -2.45220 -0.35791 -0.35059 1.79478 -2.39412 -2.48319 -0.33781 1.75647 0.49731 -1.53029 2.66791 2.50513 0.47754 -1.60745 -1.65429 2.60130 0.51631 -2.48550 1.74031 -0.44766 -0.43281 -2.49019 1.60503 1.62959 -0.42779 -2.61575 1.04341 -1.10677 3.07717 3.09256 0.94237 -1.15687 -1.00687 3.12614 1.02689 0.00723 -3.13913 -3.13530 0.00153 -0.00929 3.12964 3.13837 -0.00588 1.53867 -1.60321 -2.68351 0.45780 -0.51683 2.62448 3.13526 -0.00975 -0.00606 3.13211 -3.13487 0.00849 0.00645 -3.13338 0.00235 -3.13982 -3.13583 0.00519 -0.00310 3.13896 3.13673 -0.00440 -3.13848 0.00114 0.00368 -3.13989 3.13885 -0.00077 -0.00321 3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000021 0.008590 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.341634e-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 R48 R49 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 24 24 25 25 26 26 27 27 20 22 28 13 15 12 35 14 36 16 38 13 17 18 18 19 17 21 20 21 21 41 42 13 14 29 30 15 31 16 32 33 34 19 37 20 23 39 40 24 25 26 43 27 44 28 45 28 46 1.8098 1.9218 1.4096 1.4733 1.4939 1.4581 1.0001 1.4741 0.9892 1.4627 0.9922 1.4664 1.4001 1.4161 1.3371 1.4089 1.3604 1.3744 1.3574 1.3818 1.3777 1.0159 1.0153 1.5485 1.5621 1.106 1.1039 1.5415 1.1035 1.5311 1.1066 1.1107 1.1038 1.4303 1.0884 1.4194 1.5079 1.1001 1.1002 1.4199 1.4196 1.4115 1.0957 1.4117 1.0958 1.4056 1.0937 1.4054 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 20 13 12 14 16 13 13 17 18 17 20 21 21 41 4 4 4 13 13 14 3 3 3 7 7 12 5 5 5 12 12 15 3 3 3 14 14 16 6 6 6 15 15 33 7 7 9 7 7 8 8 8 17 1 1 10 9 9 10 1 1 1 23 23 39 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 2 2 26 1 3 4 5 6 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 15 35 36 38 17 18 18 19 21 21 41 42 42 13 14 29 14 29 29 7 12 30 12 30 30 12 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 9 19 19 8 37 37 17 20 20 10 19 19 10 11 11 23 39 40 39 40 40 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27 99.6629 110.5503 106.3086 110.0754 107.302 128.9397 124.8332 106.0358 104.1834 112.2866 118.8102 118.8034 119.889 121.2358 107.473 109.7986 110.2566 104.6379 111.8228 112.6015 110.2834 106.8414 108.6724 115.2395 106.945 108.7136 110.4022 108.3285 112.4464 104.298 109.5797 111.4776 106.1172 106.9475 108.1252 114.7819 110.0321 110.5017 111.2745 111.3313 105.5557 109.0538 109.8609 109.7137 128.6166 105.2231 126.1602 113.541 121.2495 125.2094 111.0105 132.9084 116.0805 120.2866 119.9445 119.7688 126.8916 117.4497 115.6587 109.0431 106.3304 106.0618 113.0982 113.1439 108.7086 120.5871 120.6196 118.7933 121.0992 119.5191 119.3814 121.1068 119.5423 119.3508 118.0764 121.8277 120.0959 118.0685 121.8296 120.1019 118.5725 118.5727 122.8547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 22 22 20 20 20 15 15 15 13 13 13 35 35 35 36 36 36 38 38 38 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 41 41 42 42 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 5 5 5 12 12 12 31 31 31 3 3 3 14 14 14 32 32 32 7 7 9 9 8 8 17 17 1 1 39 39 40 40 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 22 22 22 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 19 23 39 40 7 12 30 14 16 32 13 14 29 12 15 31 15 33 34 3 12 30 3 12 30 9 19 9 19 8 37 8 37 7 37 17 20 7 19 10 11 1 19 9 11 9 10 9 10 3 7 30 3 7 30 3 7 30 5 15 31 5 15 31 5 15 31 3 16 32 3 16 32 3 16 32 6 33 34 6 33 34 6 33 34 8 20 8 20 1 10 1 10 24 25 24 25 24 25 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 2 27 2 27 2 26 2 -1.021 178.8503 -178.4421 59.3087 -56.2969 -121.1709 4.762 121.9002 12.8082 135.7767 -105.2109 -133.5781 -20.3186 104.3096 96.2927 -150.0798 -26.4258 -54.3413 67.5392 -173.4741 69.2371 -51.8072 -172.7664 -105.0185 133.9373 12.9781 4.2696 -175.7749 179.3658 -0.6787 176.1898 -3.9183 0.8361 -179.272 -0.5923 179.5209 0.1289 -179.5772 -179.7499 0.3033 -0.4944 179.5305 -179.9507 0.1778 0.2731 -179.7514 -179.0432 0.979 -2.0859 177.9362 96.6253 -140.4782 -20.4856 -20.0689 102.8276 -137.1798 -142.2407 -19.3442 100.6483 28.4138 -87.7558 152.7931 143.4917 27.3222 -92.1289 -94.8469 148.9835 29.5324 -142.3625 99.7585 -25.6169 -24.7555 -142.6344 91.9901 93.403 -24.4759 -149.8513 59.7387 -63.4548 176.2668 177.1471 53.9536 -66.3248 -57.7228 179.0837 58.8053 0.3628 -179.8769 -179.6803 0.08 -0.5094 179.3626 179.7961 -0.332 88.3067 -91.7117 -153.6205 26.3611 -29.4586 150.523 179.6325 -0.562 -0.3494 179.4561 -179.6124 0.4885 0.3695 -179.5296 0.1381 -179.8927 -179.6676 0.3016 -0.1773 179.8508 179.722 -0.25 -179.8235 0.0625 0.2067 -179.9072 179.8428 -0.0432 -0.1847 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.2764031999997 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46SFOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s1s10s19;s9s10s11;s1;s22;s23;s23;s24;s25;s2s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.288668 0.000000 6.965808 13.109004 0.000000 8.306952 14.554036 3.220209 0.000000 8.988233 15.242970 3.276655 2.508596 0.000000 7.589740 13.266814 3.106184 5.799321 4.457869 0.000000 4.990937 11.201782 2.361001 3.624909 4.625854 4.646605 0.000000 3.266834 9.146772 4.319367 5.842833 6.899015 5.925810 2.310542 0.000000 4.603596 10.783059 3.745700 4.387257 4.555993 4.721898 2.507478 3.648063 0.000000 2.676758 8.461717 5.821884 6.757869 7.017281 6.244279 4.132864 3.761179 2.488030 0.000000 5.037961 10.498602 5.878565 6.273593 5.926124 5.928408 4.853113 5.498572 2.365162 2.365773 0.000000 7.081690 13.363397 2.403917 1.414962 2.424668 4.799178 2.526542 4.800152 3.029873 5.442390 5.025027 0.000000 6.448016 12.672396 1.431391 2.428119 3.458872 4.343705 1.475199 3.713586 3.203683 5.321544 5.510619 1.556501 0.000000 7.561480 13.812433 2.410161 2.446111 1.433059 3.769437 3.367283 5.575913 3.175138 5.633730 4.762901 1.556718 2.462269 0.000000 7.431430 13.590586 1.459200 3.384247 2.361947 2.421484 3.241676 5.256135 3.601051 5.826801 5.334291 2.479954 2.390155 1.542616 0.000000 6.782249 12.730817 2.429187 4.739773 3.572293 1.429422 3.604500 5.134058 3.371389 5.157240 4.706871 3.589867 3.351973 2.584988 1.533832 0.000000 4.051231 10.339448 3.269475 4.365337 4.997614 4.752888 1.401339 2.337154 1.369163 2.758725 3.568038 3.062609 2.594280 3.594722 3.662030 3.564310 0.000000 4.546882 10.471277 3.266643 4.785120 5.973012 5.402882 1.448713 1.329032 3.619162 4.529955 5.815281 3.878876 2.595751 4.764404 4.403730 4.614818 2.270007 0.000000 2.726234 8.983442 4.333733 5.658864 6.426685 5.576557 2.274230 1.407058 2.492727 2.397500 4.114921 4.435572 3.722688 5.021856 4.907122 4.591506 1.448078 2.187360 0.000000 1.739533 7.972398 5.520965 6.725689 7.287756 6.262537 3.589799 2.584831 2.864086 1.347877 3.595154 5.448994 4.975567 5.864086 5.851999 5.280997 2.436171 3.580969 1.409751 0.000000 3.974740 9.862520 5.030709 5.703417 5.745461 5.494839 3.662263 4.116412 1.384391 1.402388 1.384664 4.380805 4.554802 4.412018 4.802867 4.251527 2.297855 4.489651 2.732888 2.360697 0.000000 1.824255 5.591471 8.261093 9.442073 9.878609 8.483060 6.393205 4.987890 5.346117 2.911233 4.927835 8.168977 7.783488 8.469998 8.471856 7.654627 5.222963 6.200923 4.153650 2.809100 4.297838 0.000000 2.618531 4.101123 9.471619 10.756499 11.285808 9.672588 7.568404 5.865442 6.769763 4.379980 6.409489 9.508093 9.005073 9.865889 9.784359 8.946643 6.509140 7.160913 5.294382 4.074764 5.775593 1.490355 0.000000 3.397219 3.608179 9.951770 11.577575 11.941379 9.816845 8.240061 6.463075 7.536822 5.212662 7.185665 10.280974 9.661679 10.516034 10.253486 9.276695 7.233776 7.756760 5.999583 4.862865 6.574749 2.509498 1.406150 0.000000 3.399039 3.608147 10.329871 11.335494 12.096780 10.825778 8.258706 6.486289 7.563442 5.231661 7.243213 10.174538 9.708346 10.691924 10.724644 10.017052 7.260431 7.781074 6.024400 4.882740 6.603752 2.509598 1.406042 2.433882 0.000000 4.570420 2.348142 11.188302 12.845460 13.286531 11.070336 9.451561 7.533803 8.888212 6.575153 8.566405 11.573420 10.891495 11.857372 11.558110 10.589098 8.515459 8.846159 7.220998 6.152212 7.949848 3.795176 2.433538 1.396015 2.816289 0.000000 4.571858 2.348021 11.529285 12.625604 13.427832 11.982815 9.468054 7.553990 8.911099 6.590454 8.615293 11.478109 10.933397 12.015259 11.982232 11.249745 8.538415 8.867764 7.241908 6.168167 7.974169 3.795319 2.433543 2.816326 1.396097 2.458054 0.000000 5.020914 1.334409 11.891350 13.297750 13.945655 12.061166 9.978764 7.995070 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.2764031999997 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46SFOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s1s10s19;s9s10s11;s1;s22;s23;s23;s24;s25;s2s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.612335 0.000000 7.033518 13.550178 0.000000 8.483244 15.059609 3.193491 0.000000 9.105429 15.539775 3.612940 2.657229 0.000000 8.385768 14.437941 2.858889 5.539401 4.616688 0.000000 5.042116 11.647427 2.412252 3.655160 4.774845 4.895430 0.000000 3.325494 9.722924 4.464066 5.775699 7.037731 6.563799 2.303395 0.000000 4.672212 11.008726 3.489254 4.746057 4.551494 4.829692 2.487690 3.650067 0.000000 2.756052 8.625215 5.636124 7.033209 6.974413 6.661674 4.100218 3.768702 2.465485 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3.766940 2.555023 4.776173 4.730978 5.449479 2.249694 0.000000 2.802546 9.413850 4.330683 5.741713 6.503782 6.130687 2.248957 1.408916 2.488524 2.402161 4.104748 4.491422 3.690695 5.079339 5.255330 5.518845 1.430308 2.167020 0.000000 1.809779 8.281636 5.459031 6.899183 7.322900 6.848209 3.572220 2.592794 2.862456 1.357432 3.583400 5.561915 4.949987 5.932417 6.191070 6.196695 2.417717 3.572379 1.419353 0.000000 4.038908 9.989552 4.772949 6.069512 5.693463 5.711905 3.631722 4.114248 1.374444 1.381788 1.377656 4.619408 4.514112 4.451363 4.930943 4.731222 2.271134 4.452815 2.728124 2.357918 0.000000 1.921773 5.724004 8.208317 9.675406 9.864795 9.153498 6.423683 5.085983 5.336218 2.908199 4.849364 8.315067 7.794915 8.541520 8.829176 8.570887 5.232894 6.277789 4.222703 2.852381 4.266225 0.000000 2.803231 4.216096 9.570633 11.058452 11.354124 10.500032 7.728532 6.127715 6.821291 4.412177 6.318208 9.729270 9.141093 10.018267 10.267637 10.000206 6.621121 7.404720 5.485378 4.205250 5.773789 1.507926 0.000000 3.581639 3.700875 10.104171 11.903135 12.158937 10.781205 8.429953 6.760476 7.610784 5.263506 7.123622 10.562239 9.830922 10.780821 10.850884 10.456037 7.373877 8.039232 6.218341 5.013608 6.593601 2.543425 1.419915 0.000000 3.618475 3.700906 10.513344 11.687605 12.103748 11.655218 8.503700 6.841527 7.658729 5.291120 7.143451 10.413175 9.926833 10.816312 11.209467 11.060501 7.435916 8.125676 6.282944 5.059404 6.627142 2.543570 1.419605 2.444010 0.000000 4.789984 2.420300 11.443938 13.221321 13.551433 12.129387 9.725592 7.930010 9.001438 6.648493 8.501123 11.903767 11.145662 12.169433 12.232714 11.845530 8.717683 9.236597 7.507879 6.347043 7.989486 3.845525 2.465506 1.411451 2.832948 0.000000 4.818262 2.420125 11.810737 13.026030 13.501749 12.920417 9.790620 8.000349 9.042727 6.670870 8.518107 11.770727 11.231588 12.201524 12.555390 12.387934 8.771111 9.313121 7.562400 6.383996 8.017731 3.845873 2.465557 2.833086 1.411715 2.468655 0.000000 5.269108 1.409582 12.201063 13.706553 14.137973 13.101648 10.309969 8.455699 9.605577 7.216153 9.084402 12.423297 11.755615 12.787945 12.989053 12.709970 9.307636 9.785114 8.067062 6.899347 8.580039 4.314437 2.806521 2.415657 2.415606 1.405604 1.405398 0.000000 6.757155 13.236079 3.320689 2.113275 3.073263 5.675350 2.631596 4.567161 3.041563 5.152770 4.924340 1.106000 2.212295 2.234124 3.390382 4.519474 3.005605 3.767404 4.182241 5.134423 4.231078 7.785763 9.187441 10.131429 9.756794 11.453601 11.120566 11.868728 0.000000 7.020663 13.583933 2.104867 2.404318 4.300986 4.933607 2.076673 3.921025 4.200953 6.144519 6.527341 2.170965 1.103870 3.312617 3.181805 4.453441 3.420762 2.611252 4.277688 5.639301 5.507812 8.486470 9.759044 10.431139 10.494886 11.696161 11.754034 12.275288 2.810255 0.000000 7.125838 13.462763 2.976535 3.374116 2.152422 4.078060 3.462734 5.504272 2.472922 4.858537 3.744518 2.193912 2.972989 1.103527 2.199905 2.661336 3.280712 4.876562 4.692512 5.319228 3.555153 7.762817 9.260876 10.049687 10.059395 11.448609 11.457513 12.056566 2.414839 3.981821 0.000000 8.935346 15.426461 2.117726 3.150392 2.469669 2.724519 4.311225 6.514184 4.779907 7.153091 6.437045 2.966592 3.052524 2.183900 1.106618 2.180776 4.937083 5.460582 6.244119 7.248672 6.031076 9.917859 11.346844 11.913137 12.284967 13.287309 13.625348 14.052858 4.014931 3.494237 3.063589 0.000000 6.945667 13.054806 2.688538 4.989019 3.857464 2.134268 3.872440 5.552177 2.927121 4.827607 3.926276 3.846038 3.618777 2.789710 2.165243 1.110682 3.580873 5.073549 4.751388 5.261144 3.717931 7.520463 8.954855 9.420273 10.025011 10.816782 11.352839 11.674639 4.377856 4.606009 2.452345 3.091419 0.000000 8.727889 14.829193 3.400483 5.076206 3.264499 2.055198 5.189876 7.142574 4.440302 6.508293 5.227540 4.320736 4.474018 2.895439 2.170484 1.103784 5.147822 6.463374 6.432144 7.007837 5.282909 9.261099 10.711796 11.189823 11.758302 12.588211 13.101417 13.445692 5.035522 5.318581 2.904190 2.509674 1.810810 0.000000 9.200100 15.764283 3.594274 1.000140 1.984213 5.511678 4.427833 6.631521 5.146009 7.526326 6.910563 1.986280 3.148764 2.362104 3.117141 4.551871 5.191703 5.508927 6.468296 7.543330 6.439693 10.272264 11.695616 12.543286 12.346309 13.887766 13.708678 14.393722 2.644361 3.270471 3.321851 2.927768 5.024919 4.773820 0.000000 9.227469 15.536618 4.405717 3.231536 0.989158 5.338538 5.241162 7.416607 4.656300 6.964187 5.604432 2.977571 4.325552 2.037739 3.262421 4.012703 5.358586 6.601096 6.758384 7.441936 5.653107 9.843968 11.340046 12.215634 12.023617 13.605678 13.432088 14.132062 3.231692 5.004306 2.280652 3.422275 4.294103 3.752366 2.565844 0.000000 5.477168 11.752215 3.712505 4.651156 6.484199 6.242536 2.188398 2.156490 4.578372 5.590475 6.823466 4.111874 2.832482 5.256356 5.095521 5.964722 3.284140 1.088389 3.228200 4.611116 5.521932 7.234467 8.276880 8.860442 8.956666 9.995481 10.082185 10.528415 4.245113 2.440402 5.552063 5.643985 5.758789 6.989249 5.592110 7.059697 0.000000 7.859746 13.947023 2.415251 5.412953 4.974021 0.992220 4.353233 5.867638 4.678092 6.412050 6.130777 4.679642 3.850809 4.031753 2.590152 1.996829 4.670945 5.159674 5.593168 6.410632 5.604545 8.785085 10.084758 10.333075 11.240582 11.655755 12.475587 12.629885 5.536392 4.394210 4.297314 2.920567 2.427435 2.871922 5.556116 5.748423 5.466200 0.000000 2.468258 6.236626 8.274844 9.431883 9.544541 9.327075 6.439102 5.328938 5.135069 2.738801 4.434141 8.079577 7.758548 8.302482 8.774988 8.584403 5.189377 6.436465 4.339762 2.966542 3.993421 1.100092 2.187603 3.438111 2.718511 4.623182 4.111035 4.851666 7.439488 8.491475 7.467410 9.870065 7.531504 9.200034 9.986645 9.422594 7.430244 9.033737 0.000000 2.464489 6.236923 7.913513 9.646552 9.603480 8.533656 6.394041 5.289238 5.092085 2.703762 4.396656 8.237375 7.692092 8.279100 8.451936 8.018510 5.145363 6.390442 4.300341 2.933963 3.952956 1.100226 2.188264 2.730398 3.429527 4.118837 4.616986 4.852063 7.813535 8.461297 7.463671 9.544855 6.942177 8.668491 10.180651 9.605679 7.381604 8.217898 1.788058 0.000000 5.074641 9.907185 6.522925 7.717229 6.791784 6.837231 5.680029 6.063602 3.271809 2.490975 1.015867 6.300986 6.430045 5.809789 6.360111 5.836080 4.337605 6.512002 4.654835 3.844949 2.068456 4.454685 5.843065 6.635391 6.646060 7.973045 7.982161 8.532855 5.870399 7.471934 4.747227 7.421754 4.789332 6.078129 7.910686 6.531154 7.586186 6.947675 3.984664 3.947068 0.000000 6.021747 11.491230 5.355912 6.365235 5.113071 5.623219 4.994206 6.044600 2.540254 3.267673 1.015328 5.010924 5.373561 4.261086 4.903006 4.432197 3.878222 6.120390 4.717737 4.423245 2.079159 5.863133 7.332682 8.117916 8.150822 9.498218 9.526832 10.096108 4.721874 6.463025 3.166930 5.903924 3.511818 4.537754 6.415773 4.840338 7.116784 5.876067 5.437469 5.387832 1.769917 0.000000 3.618609 4.586178 9.586228 11.623999 11.781373 10.045361 8.107996 6.548542 7.279770 5.050889 6.828722 10.266101 9.460350 10.386657 10.324250 9.826073 7.065989 7.767357 5.981530 4.835598 6.303436 2.748811 2.179443 1.095735 3.437683 2.170345 3.928809 3.410733 9.939313 10.084933 9.673734 11.370304 8.804098 10.561901 12.237938 11.893343 8.590450 9.599363 3.763895 2.530910 6.383162 7.785246 0.000000 3.684271 4.585940 10.339730 11.229447 11.680623 11.652572 8.244772 6.697683 7.369330 5.102548 6.865771 9.992640 9.637716 10.452790 10.984921 10.940054 7.181546 7.926793 6.101388 4.920580 6.366228 2.749597 2.179441 3.437922 1.095765 3.928704 2.170274 3.410495 9.249978 10.202881 9.692316 12.053910 9.921042 11.608450 11.877418 11.540920 8.767240 11.267927 2.508787 3.750069 6.403018 7.846438 4.344425 0.000000 5.586334 2.644319 11.986332 13.941417 14.243009 12.505950 10.386241 8.583201 9.713147 7.418255 9.226504 12.622068 11.785600 12.842570 12.797265 12.334740 9.415310 9.869126 8.214568 7.106471 8.726801 4.736250 3.465323 2.194630 3.926350 1.093654 3.450001 2.171061 12.239375 12.322819 12.140980 13.833638 11.322924 13.083988 14.606018 14.339990 10.590578 12.017364 5.585768 4.842782 8.699745 10.203186 2.525933 5.022080 0.000000 5.628910 2.644223 12.595905 13.614576 14.159761 13.827825 10.493019 8.697176 9.780192 7.453349 9.253799 12.400879 11.928031 12.895860 13.334921 13.237663 9.502040 9.994716 8.301956 7.164341 8.772060 4.736648 3.465325 3.926497 2.194895 3.450083 1.093662 2.170944 11.687298 12.419194 12.155611 14.399671 12.210021 13.940934 14.305641 14.049413 10.734068 13.385530 4.831215 5.576419 8.714205 10.249756 5.022197 2.525738 4.337060 0.000000 0.4513414 0.0546027 0.0533852 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= 294 294 294 294 294 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 16192 LenP2D= 49110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.14D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1728.99859064971 -1729.01089344857 -0.012302798861 -1729.33941083800 -0.328517389428 -1729.34416585350 -0.004755015495 -1729.40749600980 -0.063330156303 -1729.41241079353 -0.004914783734 -1729.41298706171 -0.000576268173 -1729.41303366188 -0.000046600175 -1729.41304630239 -0.000012640505 -1729.41327652194 -0.000230219553 -1729.41328068064 -0.000004158703 -1729.41327858057 0.000002100074 -1729.41328128008 -0.000002699513 -1729.41328133956 -0.000000059477 -1729.41328134111 -0.000000001555 -1729.41328134132 -0.000000000207 -1729.41328134136 -0.000000000042 -1729.41328134134 0.000000000020 -1729.41328134 18 1.723324965482e+03 -9.515185480010e+03 3.335160482360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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. 6.23254381e-01 -1.81248378e+00 -6.64329991e-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 46 16 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006756718 0.022953528 0.026117196 -0.053993532 0.021000516 0.012697313 0.011868651 0.019707038 0.007775981 0.024452535 -0.010014591 0.020736588 0.026721686 -0.003616563 -0.008823454 0.005252466 0.023366002 -0.013988011 -0.015170689 0.004938075 0.011704891 -0.008553204 0.004242806 0.001606939 -0.004642712 -0.000453515 -0.001789607 0.018659569 -0.014439880 -0.014821475 -0.003438252 0.000493166 0.009571712 -0.019540077 -0.000613691 0.007508627 -0.013642108 0.001481496 0.005871015 -0.004596131 0.001475364 -0.008170431 -0.003563679 -0.005118057 -0.009362372 0.002139531 -0.007512431 -0.008325347 -0.015031730 -0.002650439 -0.000000602 0.009128798 -0.017981144 -0.015539406 0.026697494 0.000315636 0.004905043 0.015005979 -0.005039311 -0.002108002 -0.003596623 0.009701123 0.005689128 -0.000632467 -0.018780076 -0.022314432 -0.003618763 -0.005595998 -0.007095573 0.004167223 0.001886859 -0.003646507 0.002976635 -0.004556577 0.001842981 -0.000594258 0.004305672 -0.002435257 -0.001841484 -0.002805243 0.003617530 0.034460800 -0.013399274 -0.008068354 0.001249228 0.010502267 -0.003639045 -0.008194828 -0.009825477 -0.004795820 -0.003640224 0.005140953 0.004529306 -0.008217557 -0.008510714 -0.007753953 -0.000216982 -0.006615832 0.002116358 -0.000426929 -0.002768484 0.005321521 -0.004437852 -0.002415189 -0.001900162 0.001550237 -0.004204950 0.000034362 0.001173015 0.002518144 0.003104273 -0.000132311 0.004100452 0.004041908 0.000207055 0.004269902 0.003172747 -0.000049482 0.002521576 0.005099069 -0.008117830 0.001595553 -0.002305788 0.010166360 -0.000364416 -0.000638789 0.002334874 0.000690654 -0.001978383 0.001745188 -0.002612292 0.000833964 -0.003470360 0.002218436 0.000019162 -0.003840546 0.000468926 0.001583154 0.053993532 0.010774092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1729.44559888217 -1729.44562419035 -0.000025308178 -1729.44562344304 0.000000747307 -1729.44562451554 -0.000001072493 -1729.44562453333 -0.000000017798 -1729.44562455688 -0.000000023547 -1729.44562455725 -0.000000000371 -1729.44562455733 -0.000000000075 -1729.44562455740 -0.000000000075 -1729.44562456 9 1.722386070918e+03 -9.411086891273e+03 3.283546736081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.104148 -24.276581 -18.808488 -18.786853 -18.770561 -18.756240 -14.076665 -14.032718 -14.019062 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-0.056645 -0.047709 -0.018405 -0.013292 -0.005690 0.031772 0.033768 0.042488 0.044475 0.054066 0.066434 0.072251 0.079740 0.084007 0.088371 0.089945 0.097507 0.105127 0.106455 0.112592 0.113621 0.118426 0.128695 0.135016 0.136060 0.138759 0.144852 0.147054 0.147650 0.150915 0.156250 0.156826 0.161059 0.165620 0.171761 0.179466 0.182886 0.199699 0.204229 0.217347 0.220496 0.223931 0.235866 0.239359 0.245463 0.250209 0.255588 0.269494 0.271639 0.274087 0.280288 0.284220 0.286628 0.288109 0.295086 0.300898 0.308219 0.312234 0.314468 0.318577 0.320312 0.323936 0.330609 0.333296 0.338666 0.340250 0.343256 0.346957 0.352708 0.356664 0.359710 0.361838 0.367929 0.381535 0.383002 0.383439 0.386583 0.389143 0.400477 0.404655 0.410814 0.414605 0.420513 0.424956 0.426303 0.435092 0.440057 0.456038 0.458562 0.461765 0.464939 0.474951 0.475437 0.491175 0.501214 0.509000 0.512976 0.530249 0.543788 0.551190 0.558103 0.571827 0.586493 0.590929 0.598806 0.602031 0.611422 0.614658 0.627784 0.631647 0.644525 0.647836 0.658089 0.667755 0.675199 0.694776 0.709596 0.718840 0.726438 0.729771 0.741218 0.755992 0.764593 0.775055 0.786841 0.798877 0.808706 0.822785 0.828449 0.842092 0.856489 0.867776 0.871129 0.879216 0.888979 0.894751 0.895597 0.899007 0.905623 0.909096 0.925750 0.935025 0.939813 0.960558 0.962921 0.974251 0.986246 0.989914 1.013872 1.016378 1.023295 1.037490 1.045883 1.055270 1.061268 1.081230 1.086288 1.110789 1.120703 1.123954 1.141398 1.150271 1.161173 1.166887 1.167402 1.187725 1.214651 1.232278 1.254814 1.301383 1.317071 1.333199 1.337965 1.412136 1.441466 1.451336 1.461142 1.505456 1.545389 1.660131 1.680249 1.768102 1.796260 1.923439 5.122979 5.148202 5.262285 7.459918 22.287152 22.344403 22.397420 22.433270 22.480085 22.485493 22.503651 22.548806 22.549861 22.585770 22.596293 22.604126 22.628591 22.646709 22.659022 22.723355 22.756252 31.441043 31.485864 31.525598 31.534983 31.562532 41.479545 41.491662 41.533167 41.545553 52.986488 191.718506 121.095959 37.167954 29.118219 29.117139 29.117785 29.118847 22.043879 22.045976 22.045523 22.045530 22.046919 15.958353 15.959440 15.957774 15.953126 15.954873 15.958123 15.958270 15.954889 15.957784 15.958457 15.951169 15.956085 15.955546 15.954941 15.955156 15.954695 15.954758 18.393031 17.453002 17.461562 17.472490 3.671348 2.194280 2.205923 2.179747 2.608521 1.926105 2.532686 2.019041 1.962674 2.117289 1.543812 1.836522 1.822311 1.870153 1.800500 1.617826 1.955077 1.699684 1.778368 1.814473 1.837241 1.796949 1.465559 1.709487 1.552216 1.609169 1.423443 1.684062 1.668623 1.901379 1.596344 1.519962 1.619475 1.667895 1.384413 1.396193 1.502840 1.567019 1.700331 1.468560 1.529654 1.475942 1.531904 1.184259 1.929717 1.844078 1.504659 1.433705 1.418166 1.493513 1.567191 2.003240 1.623854 1.998713 1.770807 1.481332 2.196765 2.104304 1.893024 2.231613 2.090180 1.513596 2.108523 2.123067 1.917841 1.172191 1.892882 2.198789 2.237468 1.732240 1.833736 2.071736 2.125428 1.734164 1.812930 1.803091 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 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 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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0.20483 0.50748 0.20323 0.48807 0.17831 0.49095 0.18791 0.51444 0.24015 0.51466 0.24157 0.50932 0.23308 0.50937 0.23334 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 46 S F O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.287548 -0.204984 -0.285237 -0.446596 -0.463039 -0.436732 -0.183008 -0.045453 -0.107258 -0.051469 -0.588829 -0.139914 -0.052563 -0.248430 -0.037878 -0.339791 0.205468 -0.212832 0.081227 -0.345408 -0.042430 -0.805753 0.478106 -0.337352 -0.344347 -0.359554 -0.359716 0.319668 0.248059 0.252457 0.281684 0.259416 0.209281 0.217935 0.368485 0.364399 0.273840 0.355833 0.287069 0.289290 0.333617 0.321142 0.245401 0.243769 0.257595 0.257284 0.00000 5.15936561e-01 -2.35413783e+00 -1.23417164e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3114 -5.9836 -3.1370 6.8821 -198.3408 -158.2943 -172.9169 -13.3855 7.6540 9.0061 -21.8235 18.2230 3.6004 -13.3855 7.6540 9.0061 146.2298 -90.3629 -111.7138 10.0836 -170.1514 -36.2364 -32.0417 -53.5882 -45.2372 95.9939 -24640.5063 -1226.7256 -1898.4722 347.3538 412.7969 286.3400 -37.4419 305.3566 87.0366 -3421.7577 -4076.9986 -525.7981 47.9132 147.8601 124.9569 0 -1729.4456246 3.795E-9 3.013E-5 -16.2252111,13.5483858,2.6768253,-9.9517775,5.6905427,6.6958512 C01 [X(C17H18F1N5O4S1)] 0.5159366 -2.3541378 -1.2341716 @ -0.000019259 0.000009529 -0.000027256 -0.000025865 0.000006155 0.000004325 0.000005448 0.000046747 -0.000033872 0.000025171 0.000015933 -0.000068754 0.000053912 -0.000007075 -0.000027195 0.000033037 0.000048360 -0.000023414 -0.000014382 -0.000067010 -0.000056690 0.000022952 0.000065310 -0.000047176 -0.000000696 0.000060512 0.000009027 -0.000005047 0.000045321 0.000008871 -0.000007578 0.000038867 0.000007276 -0.000014970 0.000015384 -0.000042146 0.000031694 -0.000078059 0.000118557 -0.000021389 0.000015221 0.000018142 0.000055731 0.000009133 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-0.000006535 0.000004606 0.000002573 -0.000002085 -0.000002894 0.000004193 0.000001098 -0.000002021 0.000001748 -0.000000796 0.000001826 0.000002922 0.000000720 -0.000001730 389.2764031999997 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46SFOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s1s10s19;s9s10s11;s1;s22;s23;s23;s24;s25;s2s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000243953 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H18FN5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.2764031999997 0 1 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46SFOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s1s10s19;s9s10s11;s1;s22;s23;s23;s24;s25;s2s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18610.inp" -scrdir="/scratch/" chk=000243953-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 000243953 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 32 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000205 0.000055 0.071226 0.025523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2675.7084697417 324 756 324 106 106 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 46 46 46 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 0 389.2764031999997 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10.084933 9.673734 11.370304 8.804098 10.561901 12.237938 11.893344 8.590450 9.599363 3.763895 2.530910 6.383162 7.785246 0.000000 3.684271 4.585940 10.339730 11.229447 11.680623 11.652572 8.244773 6.697683 7.369330 5.102548 6.865770 9.992640 9.637716 10.452790 10.984920 10.940054 7.181546 7.926793 6.101388 4.920579 6.366228 2.749597 2.179441 3.437923 1.095765 3.928705 2.170274 3.410495 9.249978 10.202881 9.692316 12.053910 9.921042 11.608449 11.877418 11.540920 8.767240 11.267927 2.508787 3.750069 6.403018 7.846438 4.344425 0.000000 5.586333 2.644318 11.986332 13.941417 14.243009 12.505950 10.386242 8.583201 9.713147 7.418255 9.226504 12.622068 11.785599 12.842570 12.797264 12.334740 9.415310 9.869126 8.214568 7.106471 8.726801 4.736250 3.465323 2.194630 3.926350 1.093653 3.450001 2.171061 12.239375 12.322820 12.140980 13.833638 11.322924 13.083988 14.606018 14.339991 10.590578 12.017364 5.585769 4.842781 8.699745 10.203186 2.525932 5.022080 0.000000 5.628909 2.644223 12.595904 13.614576 14.159761 13.827825 10.493019 8.697176 9.780192 7.453348 9.253799 12.400878 11.928031 12.895860 13.334921 13.237663 9.502041 9.994716 8.301956 7.164340 8.772060 4.736647 3.465325 3.926498 2.194895 3.450084 1.093662 2.170944 11.687298 12.419194 12.155611 14.399671 12.210021 13.940934 14.305641 14.049413 10.734068 13.385530 4.831215 5.576419 8.714205 10.249755 5.022197 2.525737 4.337060 0.000000 C17H18FN5O4S 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 0 389.2764031999997 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46SFOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s1s10s19;s9s10s11;s1;s22;s23;s23;s24;s25;s2s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4513414 0.0546027 0.0533852 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= 21736 NPrTT= 111326 LenC2= 16192 LenP2D= 49110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.14D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1729.05096932601 -1729.04756264842 0.003406677584 -1729.37963593066 -0.332073282232 -1729.38847686686 -0.008840936203 -1729.43968513700 -0.051208270135 -1729.44473534526 -0.005050208259 -1729.44538517955 -0.000649834291 -1729.44542558180 -0.000040402250 -1729.44543705809 -0.000011476292 -1729.44557092214 -0.000133864048 -1729.44557460078 -0.000003678641 -1729.44557302408 0.000001576700 -1729.44557501543 -0.000001991352 -1729.44557505747 -0.000000042037 -1729.44557505813 -0.000000000659 -1729.44557505816 -0.000000000032 -1729.44557505823 -0.000000000075 -1729.44557506 17 1.722386404257e+03 -9.411087307552e+03 3.283546858495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 939524096 MDV= 939308047 LenX= 939308047 LenY= 939202630 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523308 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= 620000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 7.20D+02 1.59D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.48D+02 2.59D+00. 138 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.08D+00 1.01D-01. 138 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 9.29D-04 3.00D-03. 118 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.86D-07 3.53D-05. 19 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.84D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 5.44D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.640 1.817 217.894 -7.194 -15.591 183.905 633.953 9.922 443.688 -14.701 -54.754 345.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7064.500S 2018-01-20T03:10:24.000+01:00 -88.10413 -24.27658 -18.80849 -18.78685 -18.77056 -18.75625 -14.07667 -14.03272 -14.01905 -14.01465 -14.01151 -10.02512 -10.01446 -9.99706 -9.99298 -9.99101 -9.98257 -9.97792 -9.97742 -9.96556 -9.94888 -9.94677 -9.94026 -9.93457 -9.92684 -9.92660 -9.92587 -9.92577 -7.70496 -5.72811 -5.72269 -5.71493 -1.10472 -0.98828 -0.97327 -0.95513 -0.93728 -0.92974 -0.92232 -0.85177 -0.84345 -0.82443 -0.80191 -0.74456 -0.72675 -0.71659 -0.70959 -0.69884 -0.68423 -0.64225 -0.62391 -0.60277 -0.59725 -0.58093 -0.57621 -0.55419 -0.55232 -0.54173 -0.52841 -0.50157 -0.50009 -0.48786 -0.48127 -0.47731 -0.45947 -0.45466 -0.45015 -0.44714 -0.44194 -0.43749 -0.42781 -0.42008 -0.41053 -0.40637 -0.40611 -0.39860 -0.39589 -0.38866 -0.38339 -0.37960 -0.37627 -0.37002 -0.35704 -0.34052 -0.33920 -0.33038 -0.32621 -0.32444 -0.30852 -0.30693 -0.30056 -0.30013 -0.29001 -0.28440 -0.28059 -0.26888 -0.25613 -0.24694 -0.24604 -0.23552 -0.23395 -0.22762 -0.22118 -0.21873 -0.21292 -0.19779 -0.07906 -0.05981 -0.05665 -0.04771 -0.01840 -0.01329 -0.00568 0.03178 0.03377 0.04248 0.04448 0.05409 0.06642 0.07224 0.07974 0.08399 0.08837 0.08995 0.09750 0.10512 0.10645 0.11258 0.11362 0.11841 0.12870 0.13501 0.13603 0.13876 0.14485 0.14705 0.14763 0.15091 0.15625 0.15682 0.16105 0.16562 0.17176 0.17945 0.18287 0.19970 0.20423 0.21735 0.22047 0.22395 0.23587 0.23934 0.24543 0.25023 0.25558 0.26951 0.27160 0.27408 0.28030 0.28423 0.28663 0.28810 0.29506 0.30089 0.30821 0.31222 0.31446 0.31860 0.32030 0.32394 0.33060 0.33327 0.33865 0.34025 0.34325 0.34696 0.35269 0.35664 0.35967 0.36184 0.36787 0.38154 0.38301 0.38345 0.38657 0.38912 0.40047 0.40469 0.41079 0.41457 0.42052 0.42492 0.42628 0.43506 0.44005 0.45605 0.45857 0.46177 0.46494 0.47497 0.47539 0.49116 0.50124 0.50900 0.51296 0.53030 0.54380 0.55120 0.55809 0.57183 0.58648 0.59094 0.59881 0.60204 0.61141 0.61465 0.62778 0.63166 0.64451 0.64782 0.65810 0.66776 0.67520 0.69474 0.70962 0.71884 0.72644 0.72980 0.74124 0.75599 0.76461 0.77505 0.78684 0.79887 0.80868 0.82277 0.82845 0.84212 0.85650 0.86779 0.87113 0.87922 0.88898 0.89475 0.89560 0.89901 0.90561 0.90909 0.92573 0.93502 0.93980 0.96055 0.96292 0.97427 0.98625 0.98992 1.01386 1.01639 1.02329 1.03749 1.04588 1.05527 1.06128 1.08122 1.08628 1.11079 1.12073 1.12398 1.14137 1.15027 1.16118 1.16688 1.16739 1.18770 1.21464 1.23228 1.25482 1.30138 1.31704 1.33318 1.33796 1.41215 1.44145 1.45133 1.46115 1.50544 1.54527 1.66012 1.68022 1.76807 1.79628 1.92344 5.12302 5.14823 5.26229 7.45994 22.28715 22.34441 22.39742 22.43327 22.48009 22.48550 22.50365 22.54881 22.54986 22.58578 22.59629 22.60412 22.62859 22.64671 22.65902 22.72336 22.75625 31.44104 31.48586 31.52560 31.53499 31.56253 41.47954 41.49165 41.53317 41.54556 52.98649 191.71852 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 46 S F O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.287539 -0.204981 -0.285244 -0.446523 -0.462980 -0.436731 -0.183061 -0.045477 -0.107116 -0.051490 -0.588746 -0.140068 -0.052473 -0.248545 -0.037920 -0.339693 0.205315 -0.212872 0.081312 -0.345270 -0.042693 -0.805787 0.478119 -0.337447 -0.344266 -0.359600 -0.359688 0.319650 0.248101 0.252530 0.281664 0.259459 0.209255 0.217932 0.368470 0.364399 0.273884 0.355844 0.287070 0.289287 0.333629 0.321141 0.245418 0.243768 0.257606 0.257281 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 F O O O O N N N N N C C C C C C C C C C C C C C C C C 0.287539 -0.204981 -0.285244 -0.078053 -0.098582 -0.080887 -0.183061 -0.045477 -0.107116 -0.051490 0.066024 0.108032 0.200058 0.033119 0.221538 0.087494 0.205315 0.061012 0.081312 -0.345270 -0.042693 -0.229430 0.478119 -0.092029 -0.100498 -0.101994 -0.102407 0.319650 0.00000 6.80383870e-01 1.66518722e+00 -2.02370840e+00 4.00639875e+02 1.81749309e+00 2.17894198e+02 -7.19388408e+00 -1.55912811e+01 1.83904839e+02 -5.8383 -4.3473 -3.2314 0.0003 0.0010 0.0012 4.2903 15.9820 22.4166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.9512 15.3532 22.4127 26.3303 28.9673 42.2665 67.4970 71.4193 82.1188 97.6421 115.9950 124.4616 133.5841 166.5409 178.1032 196.3817 217.4177 250.4952 253.0265 290.6695 293.7774 301.5798 316.0347 326.9775 342.9684 361.9082 371.5601 395.7286 411.1695 413.0604 417.7216 433.4422 457.5704 469.4296 501.4248 505.9898 512.8482 514.7411 534.9450 561.7154 584.0406 591.0260 624.5351 629.0494 647.4359 654.2198 680.9172 714.5782 721.5553 725.7610 745.3548 779.2872 781.9097 805.4640 817.8349 818.4917 824.0934 826.4774 843.5361 875.9501 881.3708 887.8819 922.1784 945.1713 958.4125 958.5671 974.9892 991.0546 1006.2149 1012.1990 1019.0527 1037.4168 1042.2649 1062.9910 1089.5077 1103.6897 1108.6597 1127.1898 1156.3621 1162.3371 1177.5977 1184.5737 1197.9006 1200.3963 1208.9097 1219.4049 1243.1841 1263.4622 1267.4453 1288.9758 1290.4414 1295.6651 1301.0306 1309.8635 1311.6170 1331.1408 1339.4747 1350.8598 1372.1532 1378.6227 1384.7812 1388.8963 1391.0293 1407.3643 1439.1931 1444.1288 1461.7041 1493.0070 1495.9637 1519.1899 1563.4858 1601.6423 1607.6418 1612.7536 2966.2394 3013.9181 3022.9299 3051.8749 3054.3738 3057.0789 3073.5910 3126.4457 3139.5501 3141.7910 3175.7200 3178.3991 3229.9197 3412.0021 3548.8053 3568.1666 3590.0090 3725.3628 7.9511 4.1547 6.5480 5.7580 9.5172 6.2599 5.9995 7.2362 7.6893 3.7758 6.5248 8.2603 8.2674 6.4291 3.7507 9.2511 8.1578 2.5733 6.1309 2.9806 4.9082 1.8440 4.9825 3.7282 6.7419 4.7234 3.3141 3.9886 2.9446 5.9262 8.4400 1.2168 1.2621 5.8968 1.1586 3.7149 3.7813 3.6736 3.9232 5.2145 1.2270 7.8481 5.6080 6.8037 4.6428 5.3484 4.7118 11.6549 4.3636 6.1956 4.1172 8.1406 5.2480 3.0267 1.2621 1.7421 6.0668 4.9811 1.8759 3.6762 8.8238 1.5310 4.0655 1.3785 1.3635 5.2796 4.4643 3.2832 2.7863 3.3566 2.5082 2.4946 2.7451 4.0738 1.2521 2.1449 5.1083 1.0846 1.4644 1.2180 2.0720 1.5701 1.7835 2.1953 1.2836 2.3444 1.6389 1.2712 1.4195 1.5043 2.1747 1.2771 1.3730 4.6693 1.3378 4.2999 1.2564 1.5189 2.4361 1.3072 7.3456 1.7982 1.7903 3.1193 4.4683 1.1152 1.0895 3.2584 2.7462 9.3464 9.5411 7.6011 1.4688 6.4553 1.0662 1.0870 1.0845 1.0581 1.0864 1.0874 1.0978 1.1081 1.0904 1.0900 1.0955 1.0964 1.0985 1.0646 1.0656 1.0443 1.0668 1.1057 0.0001 0.0006 0.0019 0.0024 0.0047 0.0066 0.0161 0.0217 0.0306 0.0212 0.0517 0.0754 0.0869 0.1051 0.0701 0.2102 0.2272 0.0951 0.2313 0.1484 0.2496 0.0988 0.2932 0.2348 0.4672 0.3645 0.2696 0.3680 0.2933 0.5957 0.8677 0.1347 0.1557 0.7656 0.1716 0.5604 0.5860 0.5735 0.6615 0.9694 0.2466 1.6152 1.2888 1.5862 1.1466 1.3487 1.2872 3.5064 1.3385 1.9228 1.3477 2.9128 1.8904 1.1570 0.4974 0.6876 2.4275 2.0046 0.7865 1.6619 4.0385 0.7111 2.0370 0.7256 0.7379 2.8582 2.5003 1.9000 1.6621 2.0262 1.5346 1.5818 1.7570 2.7121 0.8757 1.5394 3.6993 0.8119 1.1537 0.9696 1.6929 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