Gaussian 09 GINC-KIMIK2021 CBGUSER 000243952 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:27,28,25,26,16,22,18,23,24,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/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;s2s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-730.inp" -scrdir="/scratch/" chk=000243952.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 000243952 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 25 25 26 26 27 27 28 20 22 24 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 27 43 28 44 28 45 46 1.7388 1.826 1.334 1.4317 1.4592 1.4151 0.999 1.4331 0.9859 1.4296 0.9834 1.4749 1.4015 1.4487 1.3291 1.407 1.3693 1.3843 1.3481 1.4019 1.3856 1.0083 1.0107 1.5565 1.5567 1.1124 1.1179 1.5426 1.1082 1.5337 1.1179 1.1054 1.1074 1.4479 1.082 1.4102 1.487 1.1092 1.1099 1.4064 1.4061 1.3977 1.3968 1.0914 1.3969 1.0894 1.3997 1.0894 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 23 23 23 27 24 24 28 25 25 28 26 26 27 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 23 26 26 27 43 43 28 44 44 28 45 45 27 46 46 103.943 111.5539 110.3844 110.074 109.9459 128.7942 125.1951 105.5748 106.1257 113.114 118.2912 119.0577 118.5799 116.9036 109.5213 110.6955 104.0469 104.5419 113.8392 114.2686 108.6439 107.0363 104.7284 112.8789 109.5069 113.5867 108.3383 105.0141 110.2048 106.2855 112.4974 114.0706 106.7869 108.486 103.5135 114.3137 111.7436 111.2659 109.5566 109.8965 103.0317 111.8958 112.2626 109.8331 129.6347 105.8965 124.4556 112.4917 120.7838 126.7223 109.8789 133.1755 116.9442 119.6709 119.6048 120.7232 126.4528 117.3328 116.1644 103.8595 110.5302 110.4663 113.9797 112.8283 105.2857 122.5378 120.4241 117.0373 119.2431 117.5946 123.1619 120.8611 119.4586 119.6797 118.2391 120.9462 120.8144 120.4972 119.6939 119.8086 120.2032 119.7666 120.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 23 23 23 23 43 43 24 24 44 44 25 25 45 45 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 2 26 2 26 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 -1.1662 179.2151 -176.6695 60.6888 -55.4306 -101.5971 20.5796 141.4615 -14.9628 108.7005 -133.0269 -76.4799 38.2735 161.4644 70.0685 -176.6797 -53.4035 -67.073 56.2556 173.2643 85.4245 -33.129 -160.7359 -85.8793 155.5672 27.9603 6.9567 -174.3423 179.5873 -1.7117 174.7844 -5.7226 1.8112 -178.6958 -1.059 179.4844 -0.0823 179.4554 179.0717 0.5869 -1.5908 175.7266 179.9564 -0.4293 1.5724 -175.7725 15.8559 -166.5481 169.0014 -13.4025 101.2666 -139.2472 -13.8166 -17.3751 102.1111 -132.4583 -142.7444 -23.2582 102.1724 3.0195 -109.3861 125.0995 120.8608 8.4553 -117.0591 -114.0413 133.5532 8.0388 -111.6184 128.4005 0.9066 3.0724 -116.9088 115.5973 127.6209 7.6398 -119.8541 85.8885 -36.2526 -160.2837 -155.0851 82.7738 -41.2573 -27.3469 -149.488 86.4809 1.1849 -178.437 179.9716 0.3498 -0.3302 -179.9448 179.1821 -0.4324 -92.6571 87.0167 27.6798 -152.6464 147.6993 -32.627 -0.3315 179.882 179.9844 0.1979 -179.8529 -0.1257 -0.1618 179.5655 -179.9379 0.2672 -0.1481 -179.943 0.0834 179.9072 -179.6432 0.1806 0.0585 -179.8667 179.8538 -0.0714 -0.029 179.896 -179.8526 0.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16633 LenP2D= 50558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.48D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00251 0.00303 0.00341 0.00594 0.00756 0.00834 0.01043 0.01196 0.01199 0.01340 0.01564 0.01603 0.01679 0.01722 0.01862 0.01887 0.01959 0.02024 0.02061 0.02071 0.02096 0.02107 0.02115 0.02118 0.02122 0.02126 0.02209 0.02642 0.03297 0.03378 0.04132 0.04156 0.04253 0.04914 0.05097 0.05141 0.05608 0.05914 0.06052 0.06331 0.06428 0.06511 0.06820 0.07285 0.08032 0.08849 0.10648 0.11284 0.11549 0.13540 0.14124 0.14258 0.15427 0.15835 0.15970 0.15998 0.16000 0.16001 0.16002 0.16016 0.16177 0.16463 0.17192 0.18230 0.19051 0.19401 0.20203 0.22001 0.22106 0.22172 0.22611 0.23679 0.24527 0.24886 0.24949 0.24996 0.25001 0.25024 0.25043 0.25056 0.25151 0.25410 0.26428 0.27577 0.29361 0.29886 0.30384 0.31614 0.31772 0.32017 0.32374 0.32594 0.32667 0.32684 0.32956 0.33237 0.33959 0.34263 0.34488 0.34661 0.34822 0.34877 0.34892 0.35757 0.36674 0.37213 0.39497 0.40437 0.41304 0.41617 0.41742 0.42274 0.43250 0.44170 0.44456 0.44928 0.45441 0.45637 0.45862 0.45953 0.46250 0.46720 0.47367 0.48474 0.49402 0.49998 0.50383 0.50707 0.53267 0.54464 0.57387 RFO step: Lambda=-4.24220631D-07. 1 2 3 0.00170845 0.00000118 0.00000000 0.00000184 0.00000177 0.00000177 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 3.41856 3.62750 2.66944 2.78431 2.82267 2.75530 1.89031 2.78685 1.86927 2.76460 1.87495 2.77084 2.64613 2.67598 2.52670 2.66248 2.57104 2.59762 2.56428 2.61071 2.60308 1.91856 1.91975 2.92620 2.95205 2.08999 2.08597 2.91312 2.08499 2.89334 2.09112 2.09876 2.08583 2.70258 2.05676 2.68246 2.84439 2.07570 2.07864 2.67039 2.68309 2.65328 2.66792 2.07111 2.66989 2.06694 2.67465 2.06870 2.06902 1.73629 1.92942 1.85376 1.92081 1.87261 2.25131 2.17851 1.85075 1.81840 1.95959 2.07406 2.09305 2.07313 2.11660 1.87472 1.91513 1.92561 1.82682 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-0.00015 -0.00036 -0.00030 -0.00050 -0.00021 -0.00042 -0.00018 -0.00024 0.00002 -0.00005 0.00027 0.00028 0.00008 0.00009 -0.00007 -0.00005 -0.00001 0.00002 -0.00006 -0.00004 -0.00007 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 3.41855 3.62749 2.66947 2.78442 2.82271 2.75546 1.89010 2.78677 1.86930 2.76465 1.87497 2.77080 2.64605 2.67602 2.52671 2.66246 2.57097 2.59764 2.56425 2.61075 2.60304 1.91857 1.91975 2.92615 2.95192 2.08992 2.08593 2.91316 2.08506 2.89334 2.09107 2.09875 2.08581 2.70256 2.05676 2.68246 2.84436 2.07569 2.07866 2.67041 2.68309 2.65325 2.66791 2.07112 2.66989 2.06693 2.67463 2.06870 2.06902 1.73649 1.92936 1.85424 1.92064 1.87260 2.25142 2.17842 1.85071 1.81838 1.95956 2.07408 2.09302 2.07318 2.11658 1.87500 1.91510 1.92526 1.82695 1.95184 1.96541 1.92667 1.86454 1.89572 2.01101 1.86600 1.89748 1.92611 1.89062 1.96107 1.82041 1.91348 1.94707 1.85367 1.86631 1.88628 2.00326 1.91995 1.92871 1.94193 1.94306 1.84218 1.90292 1.91780 1.91528 2.24447 1.83643 2.20228 1.98156 2.11633 2.18530 1.93759 2.32008 2.02552 2.09947 2.09319 2.09052 2.21436 2.05041 2.01841 1.89908 1.85937 1.85413 1.97048 1.96511 1.90895 2.12037 2.12916 2.03365 2.06473 2.05808 2.16035 2.11787 2.06948 2.09581 2.06413 2.09044 2.12862 2.09567 2.09234 2.09518 2.09470 2.08792 2.10057 -0.01018 3.13200 -3.12506 1.02883 -1.00522 -2.10918 0.08945 2.13338 0.21558 2.36243 -1.84409 -2.33315 -0.35663 1.81850 1.68142 -2.61896 -0.46003 -0.95273 1.17379 -3.03228 1.22083 -0.89276 -3.00340 -1.83156 2.33804 0.22739 0.06801 -3.07846 3.13343 -0.01304 3.08401 -0.05888 0.01451 -3.12837 -0.00901 3.13394 0.00015 -3.14026 3.14104 0.00528 -0.00830 3.13403 -3.13455 0.00646 0.00271 -3.13960 -0.02776 3.11448 -3.13939 0.00285 1.68279 -2.45340 -0.35998 -0.35247 1.79453 -2.39523 -2.48547 -0.33847 1.75495 0.49390 -1.53323 2.66297 2.50129 0.47416 -1.61283 -1.65778 2.59828 0.51129 -2.47745 1.74767 -0.44024 -0.42571 -2.48377 1.61151 1.63842 -0.41964 -2.60755 1.04725 -1.10242 3.08104 3.09815 0.94848 -1.15124 -1.00171 3.13181 1.03208 0.00842 -3.13414 -3.13790 0.00273 -0.01061 3.13157 3.13221 -0.00880 -1.70110 1.44477 0.35925 -2.77806 2.53148 -0.60582 -0.00114 -3.13391 3.13639 0.00362 3.13625 -0.01142 -0.00126 3.13425 -3.13738 0.00615 -0.00458 3.13895 0.00003 3.14046 -3.13539 0.00504 0.00310 -3.13882 -3.14047 0.00080 -0.00096 3.14096 -3.14139 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000025 0.006866 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.609749e-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 25 25 26 26 27 27 28 20 22 24 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 27 43 28 44 28 45 46 1.809 1.9196 1.4126 1.4734 1.4937 1.458 1.0003 1.4747 0.9892 1.463 0.9922 1.4663 1.4003 1.4161 1.3371 1.4089 1.3605 1.3746 1.357 1.3815 1.3775 1.0153 1.0159 1.5485 1.5622 1.106 1.1038 1.5416 1.1033 1.5311 1.1066 1.1106 1.1038 1.4301 1.0884 1.4195 1.5052 1.0984 1.1 1.4131 1.4198 1.4041 1.4118 1.096 1.4128 1.0938 1.4154 1.0947 1.0949 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 23 23 23 27 24 24 28 25 25 28 26 26 27 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 23 26 26 27 43 43 28 44 44 28 45 45 27 46 46 99.4823 110.5475 106.2129 110.0545 107.2925 128.9908 124.8193 106.04 104.1869 112.2762 118.835 119.923 118.7818 121.272 107.4136 109.7291 110.3295 104.6692 111.8313 112.6094 110.3952 106.8293 108.6125 115.2295 106.9076 108.7162 110.3602 108.3295 112.3581 104.3013 109.6292 111.5602 106.2059 106.9291 108.0871 114.7867 110.0014 110.4966 111.2585 111.3288 105.545 109.0317 109.8847 109.7434 128.6049 105.2176 126.1771 113.5339 121.2575 125.2086 111.0157 132.9289 116.0553 120.285 119.9364 119.7785 126.8751 117.4813 115.6436 108.8177 106.5434 106.2246 112.8852 112.5961 109.3775 121.4869 121.9884 116.5242 118.2993 117.925 123.7739 121.3441 118.5717 120.0833 118.2676 119.7712 121.9611 120.0711 119.8823 120.0465 120.0186 119.6274 120.3539 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 23 23 23 23 43 43 24 24 44 44 25 25 45 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 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179.4843 179.4679 -0.4901 -97.4575 82.7998 20.6006 -159.1421 145.0555 -34.6872 -0.0555 -179.546 179.7006 0.2101 179.6782 -0.6706 -0.0765 179.5747 -179.7544 0.3551 -0.2621 179.8474 0.005 179.9375 -179.6409 0.2915 0.1762 -179.8411 -179.9358 0.0469 -0.0551 179.9623 -179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:27,28,25,26,16,22,18,23,24,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/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;s2s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651335 0.000000 6.968981 10.320007 0.000000 8.305982 10.978674 3.219107 0.000000 8.986243 11.877198 3.278109 2.508894 0.000000 7.584231 11.059920 3.096392 5.796637 4.464630 0.000000 4.991359 8.141563 2.361153 3.625649 4.625914 4.634830 0.000000 3.268156 6.522381 4.319616 5.843841 6.898575 5.909796 2.310441 0.000000 4.603141 7.380617 3.746683 4.386056 4.552550 4.721343 2.507443 3.648084 0.000000 2.676055 5.152692 5.822159 6.756901 7.012812 6.240059 4.132483 3.761246 2.487483 0.000000 5.037645 7.040581 5.879408 6.272803 5.920624 5.932856 4.853825 5.499456 2.365937 2.366094 0.000000 7.080229 9.892742 2.403789 1.415059 2.425023 4.797086 2.526444 4.799895 3.028439 5.440774 5.024247 0.000000 6.448186 9.554570 1.431696 2.428389 3.460523 4.335000 1.474863 3.713274 3.203156 5.320612 5.510670 1.556499 0.000000 7.559545 10.509542 2.410195 2.445910 1.433108 3.772887 3.366038 5.574139 3.172497 5.630181 4.759903 1.556652 2.462233 0.000000 7.433995 10.709370 1.459161 3.382730 2.361972 2.421534 3.241475 5.255786 3.601844 5.826421 5.334492 2.479848 2.390368 1.542626 0.000000 6.787320 10.133371 2.429132 4.739093 3.570981 1.429554 3.604913 5.134063 3.374810 5.158858 4.709413 3.590534 3.352460 2.584634 1.533734 0.000000 4.050978 7.139830 3.270556 4.365460 4.996148 4.745447 1.401471 2.336931 1.369278 2.758095 3.568823 3.062057 2.594103 3.592896 3.662681 3.566479 0.000000 4.548057 7.750901 3.266508 4.786423 5.973557 5.386204 1.448667 1.329063 3.619205 4.529893 5.816134 3.878955 2.595525 4.763176 4.403179 4.614321 2.270020 0.000000 2.726640 6.001845 4.334616 5.659157 6.425154 5.565762 2.274202 1.406973 2.492896 2.397533 4.115954 4.434934 3.722354 5.019789 4.907450 4.593081 1.447863 2.187401 0.000000 1.738793 4.893674 5.522740 6.725606 7.285552 6.255938 3.590115 2.585196 2.864404 1.348052 3.596143 5.448217 4.975549 5.862042 5.853264 5.284212 2.436217 3.581427 1.410158 0.000000 3.973879 6.436818 5.031420 5.702240 5.741018 5.494984 3.662125 4.116424 1.384275 1.401890 1.385643 4.379345 4.554153 4.408922 4.803202 4.254423 2.297674 4.489650 2.733024 2.360913 0.000000 1.826017 2.859233 8.261939 9.440510 9.873112 8.476067 6.393236 4.989962 5.343973 2.908985 4.924111 8.166524 7.782756 8.465330 8.471180 7.655564 5.221948 6.202470 4.154195 2.808530 4.294818 0.000000 2.616528 2.364403 9.461703 10.756798 11.273846 9.640203 7.564960 5.864400 6.763291 4.373323 6.400495 9.504521 9.000353 9.854100 9.770645 8.928615 6.504050 7.159395 5.290916 4.069709 5.768025 1.486965 0.000000 3.454022 1.333989 10.398724 11.432254 12.169807 10.849166 8.341161 6.563662 7.637315 5.293745 7.299856 10.262418 9.791207 10.763317 10.786503 10.063753 7.338268 7.862240 6.100215 4.950304 6.669218 2.537420 1.406371 0.000000 3.367491 3.621314 9.893409 11.536345 11.890168 9.738416 8.191019 6.413698 7.498217 5.184699 7.161482 10.236851 9.610809 10.465069 10.195583 9.216116 7.189025 7.705408 5.954847 4.826046 6.543621 2.511114 1.406087 2.398493 0.000000 4.626789 2.336737 11.590457 12.720959 13.496207 11.993073 9.545712 7.627164 8.981257 6.650607 8.671601 11.562944 11.011415 12.081533 12.036042 11.286745 8.611549 8.944415 7.312995 6.232007 8.037316 3.833902 2.466138 1.397678 2.811287 0.000000 4.546300 4.096227 11.127632 12.809698 13.236195 10.980515 9.405510 7.487324 8.853810 6.552382 8.545888 11.533544 10.842680 11.807419 11.497162 10.522584 8.474745 8.796957 7.180775 6.121036 7.923264 3.798092 2.437836 2.762403 1.396798 2.424368 0.000000 5.069424 3.603560 11.916706 13.358043 13.983520 12.041333 10.022778 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145.7774 -8.4020 185.7225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:27,28,25,26,16,22,18,23,24,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/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;s2s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.868265 0.000000 7.046685 10.373975 0.000000 8.473273 11.149542 3.189960 0.000000 9.102423 11.567691 3.612032 2.654571 0.000000 8.405686 11.706114 2.860963 5.539160 4.617290 0.000000 5.041365 8.272027 2.413829 3.654759 4.775035 4.894267 0.000000 3.325386 6.814552 4.469167 5.772767 7.037168 6.568141 2.303264 0.000000 4.671203 7.319474 3.500464 4.740185 4.550982 4.840925 2.487810 3.650216 0.000000 2.754962 5.080983 5.649939 7.024452 6.972848 6.680618 4.099892 3.768592 2.465216 0.000000 5.084350 6.742537 5.580308 6.713575 5.815534 6.045791 4.820704 5.491557 2.352564 2.335220 0.000000 7.212870 9.919640 2.426883 1.458044 2.493642 4.818754 2.546226 4.763519 3.283819 5.603155 5.298038 0.000000 6.491822 9.639133 1.473392 2.423843 3.683236 4.289315 1.466264 3.696806 3.173533 5.276516 5.470962 1.548477 0.000000 7.706004 10.373741 2.427503 2.470630 1.474736 3.868147 3.395892 5.639131 3.209581 5.671106 4.798421 1.562159 2.462371 0.000000 7.907765 10.966009 1.493692 3.144597 2.445631 2.471598 3.479811 5.665085 3.697112 6.058377 5.383244 2.450807 2.438623 1.541554 0.000000 7.888506 10.933987 2.430479 4.640805 3.403538 1.462966 4.233499 6.135176 3.782228 5.866720 4.958198 3.762368 3.599942 2.588370 1.531090 0.000000 4.103838 7.188698 3.200779 4.558266 5.085594 5.088676 1.400270 2.339998 1.360537 2.723726 3.540646 3.206023 2.587347 3.656030 3.923996 4.278520 0.000000 4.607619 8.011165 3.444186 4.620834 6.113283 5.867442 1.416065 1.337072 3.584459 4.506365 5.773231 3.766486 2.554660 4.776252 4.729657 5.442725 2.249836 0.000000 2.801876 6.167469 4.339364 5.736970 6.503179 6.139122 2.248858 1.408921 2.488668 2.401998 4.104775 4.487110 3.690879 5.078928 5.257471 5.517514 1.430142 2.167076 0.000000 1.809026 4.980734 5.471383 6.891603 7.321412 6.863943 3.572127 2.593131 2.862223 1.356960 3.582659 5.555242 4.950352 5.931460 6.195708 6.200275 2.417365 3.572636 1.419495 0.000000 4.037751 6.299079 4.787151 6.061515 5.692462 5.730513 3.631938 4.114491 1.374604 1.381527 1.377489 4.612229 4.515069 4.450580 4.937363 4.739280 2.271228 4.453148 2.728344 2.357589 0.000000 1.919589 2.869238 8.221318 9.655372 9.854071 9.180394 6.417709 5.082146 5.328869 2.900811 4.840960 8.297381 7.789519 8.532966 8.833046 8.579394 5.226165 6.273325 4.217271 2.846326 4.258461 0.000000 2.795419 2.425907 9.583695 11.033008 11.339756 10.531988 7.719547 6.120336 6.811246 4.402058 6.307350 9.707005 9.133012 10.006910 10.271493 10.010828 6.611407 7.397072 5.476502 4.195728 5.763446 1.505186 0.000000 3.676343 1.412608 10.560264 11.700006 12.103844 11.699620 8.543979 6.904856 7.667225 5.293167 7.116089 10.424794 9.961695 10.824433 11.234799 11.081260 7.464789 8.183561 6.326589 5.091080 6.622035 2.546438 1.413112 0.000000 3.532348 3.701662 10.123501 11.877744 12.170662 10.845339 8.408280 6.712265 7.621316 5.277473 7.166179 10.544736 9.818105 10.790720 10.875515 10.500325 7.363032 7.998585 6.190988 4.996979 6.616099 2.558467 1.419829 2.409316 0.000000 4.869620 2.413407 11.861453 13.028033 13.495972 12.980197 9.826812 8.058850 9.049262 6.673599 8.492893 11.773974 11.263078 12.205979 12.583979 12.417886 8.796469 9.366727 7.601557 6.412354 8.012830 3.858106 2.484802 1.404058 2.829602 0.000000 4.752435 4.198445 11.469272 13.192589 13.560022 12.205006 9.707085 7.889090 9.010340 6.659058 8.536382 11.883819 11.135200 12.178028 12.261263 11.896089 8.708553 9.201626 7.485151 6.333485 8.007794 3.856694 2.468707 2.785896 1.411803 2.449530 0.000000 5.311224 3.700146 12.274593 13.725414 14.174107 13.206639 10.352476 8.496524 9.649034 7.259295 9.125469 12.448294 11.799948 12.829565 13.053683 12.787170 9.350592 9.826430 8.109561 6.942379 8.622972 4.364651 2.859594 2.417941 2.449276 1.412843 1.415365 0.000000 6.741496 9.141235 3.321524 2.114129 3.074204 5.675204 2.631606 4.562580 3.030571 5.137893 4.909632 1.105975 2.212395 2.234266 3.390145 4.516494 2.998788 3.767008 4.174150 5.121559 4.216638 7.757525 9.152845 9.756424 10.099837 11.107195 11.416444 11.875735 0.000000 7.018344 10.219052 2.104173 2.403629 4.300410 4.936357 2.076015 3.919596 4.200407 6.143023 6.527241 2.170992 1.103847 3.313515 3.183471 4.452425 3.420086 2.610114 4.276374 5.637874 5.507150 8.478926 9.748410 10.535499 10.405998 11.790356 11.673694 12.314754 2.809671 0.000000 7.126853 9.598833 2.982737 3.372989 2.151763 4.080043 3.466481 5.507674 2.474972 4.859728 3.745001 2.194468 2.976459 1.103331 2.200858 2.661300 3.284052 4.880227 4.695565 5.321193 3.556315 7.756187 9.251395 10.062100 10.068479 11.456809 11.464826 12.099766 2.414953 3.984848 0.000000 8.942439 12.035764 2.117059 3.153738 2.467754 2.721774 4.312466 6.517577 4.783560 7.159013 6.443828 2.969611 3.055651 2.183538 1.106574 2.180652 4.940122 5.462614 6.248090 7.254424 6.036877 9.922634 11.352052 12.313092 11.938267 13.657035 13.317115 14.119609 4.017343 3.500394 3.062508 0.000000 6.946496 9.913804 2.685155 4.986539 3.866109 2.134400 3.859333 5.540621 2.929848 4.833538 3.944782 3.842509 3.610687 2.792372 2.164880 1.110614 3.573830 5.059247 4.744270 5.260835 3.727695 7.526752 8.962529 10.040267 9.463229 11.377224 10.864834 11.747713 4.373371 4.598851 2.458094 3.091076 0.000000 8.726245 11.565719 3.400399 5.077065 3.268986 2.055260 5.181458 7.135412 4.435388 6.506199 5.229792 4.318158 4.470811 2.893036 2.170753 1.103774 5.140678 6.455449 6.425684 7.004167 5.281498 9.260373 10.713284 11.761882 11.233958 13.113890 12.637599 13.513649 5.030349 5.318862 2.896721 2.511922 1.811075 0.000000 9.189556 11.775582 3.591476 1.000307 1.979267 5.512073 4.426891 6.628371 5.138904 7.516440 6.900551 1.985183 3.148123 2.359563 3.117372 4.552775 5.187262 5.508268 6.463007 7.534979 6.430330 10.251228 11.669457 12.350593 12.525493 13.703124 13.866167 14.413008 2.643150 3.271112 3.317662 2.931497 5.025023 4.776448 0.000000 9.222391 11.392158 4.405979 3.229982 0.989176 5.338297 5.242677 7.416725 4.654548 6.960359 5.600311 2.978268 4.326241 2.038082 3.262426 4.015586 5.358618 6.602312 6.757679 7.439015 5.649553 9.828777 11.320097 12.012609 12.226115 13.412489 13.610434 14.158956 3.233753 5.004504 2.278892 3.419531 4.303321 3.753346 2.560937 0.000000 5.477113 8.868054 3.709404 4.653185 6.484229 6.238015 2.188443 2.156485 4.578609 5.590369 6.823904 4.113418 2.831950 5.256705 5.092803 5.956090 3.284328 1.088392 3.228250 4.611408 5.522293 7.230552 8.269912 9.021993 8.812141 10.143772 9.953265 10.568709 4.248166 2.439677 5.555806 5.645161 5.742379 6.981102 5.594038 7.061722 0.000000 7.885767 11.355156 2.419295 5.414015 4.975896 0.992181 4.355526 5.876223 4.694680 6.436924 6.158025 4.682527 3.853981 4.034703 2.591665 1.996903 4.682145 5.162062 5.606920 6.432388 5.628738 8.818656 10.123417 11.299757 10.394170 12.550473 11.729606 12.741289 5.539368 4.398517 4.303643 2.919118 2.425611 2.872046 5.557694 5.750341 5.463280 0.000000 2.468217 2.480275 8.278305 9.401198 9.524204 9.344564 6.426511 5.321201 5.121792 2.730091 4.421618 8.052528 7.744169 8.284998 8.769413 8.584888 5.177166 6.426175 4.330925 2.959352 3.981089 1.098415 2.181285 2.706357 3.458075 4.100093 4.632253 4.887894 7.402572 8.474010 7.452995 9.864218 7.532429 9.191089 9.954410 9.398399 7.420065 9.057690 0.000000 2.464683 3.843819 7.947543 9.650993 9.617434 8.580029 6.406385 5.297343 5.105491 2.713995 4.408188 8.243069 7.707900 8.293822 8.478052 8.047876 5.157205 6.400998 4.309524 2.941806 3.965573 1.099967 2.178951 3.405396 2.766334 4.611482 4.146431 4.899757 7.808614 8.475088 7.479362 9.572160 6.968701 8.688684 10.184851 9.614959 7.392049 8.270081 1.793933 0.000000 6.020489 7.705978 5.373066 6.356911 5.112860 5.649954 4.995528 6.045485 2.541209 3.267379 1.015258 5.004035 5.376149 4.261516 4.913988 4.450398 3.879212 6.121655 4.718440 4.423006 2.079297 5.855022 7.322214 8.121096 8.164480 9.498547 9.537929 10.137696 4.706576 6.464158 3.166835 5.912629 3.538981 4.545210 6.405453 4.834812 7.118197 5.906594 5.423003 5.401490 0.000000 5.072105 6.257832 6.541924 7.705878 6.790476 6.869649 5.680158 6.063170 3.272042 2.489945 1.015887 6.291579 6.431586 5.809492 6.371934 5.855707 4.337451 6.511981 4.654335 3.843547 2.068097 4.445837 5.831798 6.602404 6.690665 7.943361 8.018415 8.571890 5.850828 7.471416 4.747319 7.432090 4.814866 6.087211 7.897779 6.524442 7.586270 6.984525 3.970782 3.958681 1.770187 0.000000 3.521829 4.588233 9.588533 11.585542 11.798963 10.109111 8.058097 6.449881 7.289990 5.067593 6.900181 10.238064 9.425740 10.397106 10.344870 9.874836 7.036284 7.682362 5.920989 4.795152 6.336418 2.759330 2.169228 3.404393 1.095986 3.925578 2.178436 3.442927 9.898887 10.030899 9.699279 11.390344 8.853610 10.618736 12.213484 11.915078 8.491679 9.651011 3.792027 2.585440 7.863715 6.479087 0.000000 5.668118 2.625759 12.616108 13.576513 14.098257 13.851747 10.504463 8.749805 9.739827 7.409778 9.162744 12.362313 11.929904 12.850790 13.321957 13.223740 9.494531 10.038351 8.319208 7.163560 8.713987 4.712713 3.461125 2.166291 3.922940 1.093776 3.453545 2.197384 11.628828 12.432720 12.100396 14.390675 12.189689 13.902816 14.253996 13.967669 10.793201 13.431587 4.767286 5.534471 10.152013 8.603484 5.018872 0.000000 5.510022 5.293154 11.981400 13.884666 14.237142 12.563403 10.331140 8.493515 9.703761 7.413218 9.262512 12.576380 11.741845 12.832962 12.804381 12.369810 9.376433 9.787375 8.154747 7.063084 8.733731 4.732229 3.455503 3.880597 2.175222 3.441436 1.094710 2.180192 12.178130 12.261866 12.143426 13.841350 11.356386 13.124007 14.560848 14.334384 10.496321 12.066714 5.589007 4.858947 10.246200 8.753731 2.506586 4.363357 0.000000 6.351823 4.583234 13.323455 14.772716 15.261729 14.249870 11.389392 9.477077 10.738576 8.353679 10.210631 13.510700 12.842887 13.914220 14.127098 13.859224 10.416407 10.812236 9.153620 8.014860 9.717828 5.459511 3.954471 3.412959 3.443163 2.173548 2.183624 1.094877 12.933691 13.328809 13.191584 15.188260 12.822874 14.592039 15.474403 15.247852 11.515333 13.769210 5.962045 5.976057 11.221654 9.639505 4.350101 2.533199 2.516776 0.000000 0.4182615 0.0603912 0.0596404 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= 297 297 297 297 297 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 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= 16330 LenP2D= 49491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.97D-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= 296 296 297 297 297 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1728.99445428061 -1728.99989438941 -0.005440108795 -1729.34364049636 -0.343746106948 -1729.35103706435 -0.007396567992 -1729.40700400612 -0.055966941773 -1729.41226377391 -0.005259767782 -1729.41285591925 -0.000592145344 -1729.41289939878 -0.000043479528 -1729.41291317788 -0.000013779101 -1729.41314601036 -0.000232832484 -1729.41315148198 -0.000005471620 -1729.41314959336 0.000001888629 -1729.41315191277 -0.000002319411 -1729.41315196919 -0.000000056428 -1729.41315197042 -0.000000001225 -1729.41315197063 -0.000000000206 -1729.41315197065 -0.000000000028 -1729.41315197 17 1.723310251043e+03 -9.580698151335e+03 3.368030824829e+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. -1.50789724e-01 -1.11397879e+00 -7.28501494e-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 -0.007298987 0.024446029 0.024824872 0.016579690 -0.049887663 0.028619509 0.012073852 0.019913098 0.006839629 0.023679491 -0.009353368 0.021767972 0.026807535 -0.004659358 -0.008001021 0.005938291 0.022592667 -0.014799099 -0.015359163 0.005891198 0.011127976 -0.008475369 0.004490392 0.001256701 -0.004855882 -0.000442903 -0.001833890 0.018429336 -0.015398331 -0.013296896 -0.003829645 0.001109886 0.009789609 -0.019662534 0.000104342 0.007084650 -0.013574428 0.001952697 0.005464744 -0.004595425 0.001116848 -0.008365209 -0.003465194 -0.005653894 -0.009331589 0.002250053 -0.007934926 -0.007780133 -0.014938205 -0.002408749 -0.000262225 0.008982934 -0.019048228 -0.014456263 0.026219850 0.000167659 0.005419312 0.015026082 -0.006007792 -0.001732838 -0.003408543 0.010007602 0.004582651 0.000131383 -0.023443942 -0.019931370 -0.009805614 -0.001261874 -0.006548057 -0.011705541 0.036046499 -0.021053196 0.003034399 0.002462529 -0.003747161 -0.003824243 -0.000305025 0.002525141 -0.002750310 0.010767224 -0.006268242 -0.009508274 0.004699170 0.001395778 0.001610391 0.010305370 -0.004193514 -0.008326088 -0.009876184 -0.004382993 -0.003599179 0.005470028 0.004217426 -0.008196428 -0.008661026 -0.007491100 -0.000247259 -0.006603190 0.002438282 -0.000597567 -0.002535070 0.005427145 -0.004296712 -0.002293954 -0.001936291 0.001485371 -0.004250621 0.000246173 0.001189076 0.002718266 0.003063784 -0.000178117 0.004253041 0.003885463 -0.000649149 0.005384573 0.003651942 -0.000987263 0.003441151 0.005391414 0.010203450 -0.000560322 -0.000434788 -0.007923468 0.001728218 -0.002545084 0.002721272 0.000245876 -0.001692860 -0.000069198 -0.003253489 0.002409964 -0.001043976 0.003167079 -0.001946964 -0.003190697 0.001358466 0.000600645 0.049887663 0.011059815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1729.44546990859 -1729.44551308509 -0.000043176495 -1729.44551212839 0.000000956700 -1729.44551378969 -0.000001661300 -1729.44551384622 -0.000000056533 -1729.44551389393 -0.000000047710 -1729.44551389613 -0.000000002198 -1729.44551389641 -0.000000000284 -1729.44551389640 0.000000000015 -1729.44551390 9 1.722381307924e+03 -9.479340539583e+03 3.317858805185e+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 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-0.047968 -0.045194 -0.016235 -0.011403 -0.004876 0.032157 0.035207 0.043558 0.044783 0.056008 0.068135 0.074153 0.084141 0.086493 0.090691 0.094040 0.099613 0.107578 0.111460 0.114234 0.119842 0.121768 0.128136 0.130384 0.132263 0.137879 0.143095 0.148713 0.149714 0.157370 0.159424 0.162120 0.167105 0.169592 0.178875 0.183266 0.190225 0.205721 0.215707 0.219300 0.224107 0.228433 0.237008 0.239122 0.245629 0.247743 0.252395 0.257463 0.260240 0.272353 0.273992 0.277658 0.286006 0.288886 0.296895 0.299530 0.309087 0.314797 0.316346 0.322582 0.323881 0.333562 0.334619 0.337179 0.340227 0.342687 0.345386 0.352687 0.358259 0.361228 0.364172 0.366083 0.370107 0.383366 0.384773 0.385205 0.389235 0.390850 0.397259 0.404163 0.410273 0.417652 0.421097 0.427895 0.430117 0.437292 0.442852 0.460413 0.462427 0.465780 0.469142 0.476976 0.478266 0.493886 0.500802 0.512848 0.531959 0.543193 0.550896 0.554164 0.558216 0.575171 0.589200 0.592684 0.595985 0.599252 0.603638 0.615043 0.622586 0.624038 0.643953 0.652847 0.653650 0.669906 0.676530 0.695894 0.709019 0.712524 0.724512 0.731098 0.743919 0.756869 0.767777 0.776739 0.787716 0.800551 0.810866 0.824871 0.830563 0.843359 0.860579 0.867354 0.870578 0.877460 0.890916 0.894403 0.898070 0.907625 0.912843 0.927706 0.935778 0.941961 0.950961 0.963356 0.975222 0.981603 0.992120 0.993601 1.015565 1.019134 1.030458 1.039648 1.051713 1.057778 1.068242 1.083610 1.091802 1.117618 1.124686 1.128157 1.151937 1.157750 1.168024 1.171679 1.180042 1.192212 1.216991 1.234439 1.251836 1.257863 1.320024 1.338022 1.346361 1.415883 1.442313 1.454814 1.463942 1.508534 1.548102 1.661253 1.681889 1.769408 1.797854 1.921112 5.126259 5.151162 5.271761 7.467171 22.295090 22.346917 22.399398 22.435741 22.487638 22.500514 22.505405 22.549247 22.550630 22.595228 22.598655 22.606313 22.630397 22.636076 22.657767 22.726220 22.756504 31.443564 31.488227 31.528076 31.537716 31.564984 41.480997 41.493032 41.535136 41.547166 52.985413 191.726145 121.095956 37.167865 29.118229 29.117140 29.117780 29.118853 22.043879 22.045970 22.045534 22.045494 22.046924 15.958351 15.959441 15.956567 15.953133 15.954840 15.958133 15.958268 15.954891 15.957780 15.958460 15.951163 15.956381 15.954288 15.956074 15.954564 15.955125 15.955958 18.393052 17.452929 17.461515 17.472638 3.669640 2.199648 2.208039 2.173219 2.608161 1.937964 2.520796 2.019348 1.962201 2.116485 1.568894 1.771775 1.820826 1.853197 1.800250 1.761011 1.912754 1.659094 1.747040 1.783843 1.809038 1.796258 1.573947 1.711885 1.558847 1.674081 1.424097 1.685264 1.670637 1.738931 1.594766 1.521668 1.615746 1.656906 1.428230 1.407988 1.598617 1.569800 1.700360 1.453649 1.517287 1.546603 1.545561 1.514862 1.759710 1.436000 1.460179 1.496943 1.557231 1.491143 1.572852 2.259589 1.498723 2.005996 1.645331 1.439572 2.179397 2.103609 1.803410 2.267059 2.093876 1.523231 2.091844 2.131146 1.915573 1.705735 1.499275 2.159730 2.208096 1.690248 1.856049 2.074419 2.121729 1.736573 1.821347 1.612437 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 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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 0.74110 1.22725 0.97908 1.00636 1.09327 0.85777 1.78877 1.80435 1.80077 0.21230 0.20994 0.21048 0.57650 0.77517 0.72984 0.30149 0.74737 0.64750 1.13098 0.86133 1.02564 0.91695 1.38697 1.17410 1.35544 0.48205 0.38444 0.48142 1.13241 0.85933 0.94493 0.92247 1.22870 1.13381 1.04238 0.37935 0.38163 0.25980 1.13234 0.85945 0.94421 0.91748 1.00275 1.28628 1.15342 0.24859 0.48035 0.42173 1.13235 0.85946 0.94323 0.91746 1.10084 1.00926 1.32741 0.39171 0.23970 0.54223 1.13236 0.85948 0.94787 0.90460 1.28287 0.95736 1.19585 0.48674 0.23158 0.43835 1.15921 0.83093 0.82960 0.71012 0.97645 1.07274 1.03878 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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 0.290686 -0.199331 -0.284789 -0.446607 -0.463656 -0.437069 -0.182744 -0.045832 -0.108170 -0.050649 -0.588798 -0.140322 -0.053739 -0.248138 -0.037815 -0.340397 0.205428 -0.213263 0.079914 -0.340179 -0.041982 -0.782123 0.314385 0.171521 -0.320602 -0.359249 -0.235970 -0.197891 0.248960 0.252289 0.281857 0.259300 0.210232 0.217456 0.368224 0.364429 0.273368 0.355634 0.308963 0.287765 0.320597 0.334359 0.247518 0.256713 0.233146 0.236572 0.00000 -5.97641399e-01 -1.61079766e+00 -1.24571862e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5191 -4.0942 -3.1663 5.3940 -159.0687 -159.3070 -174.9855 -26.6703 9.7028 10.8194 5.3850 5.1467 -10.5317 -26.6703 9.7028 10.8194 -349.4170 -82.1746 -59.8974 40.9681 -50.5651 6.5542 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-0.000002120 0.000001079 0.000002553 0.000000722 0.000002174 -0.000001504 389.2764031999997 AuxInfo=1/0/N:27,28,25,26,16,22,18,23,24,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/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;s2s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243952 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:27,28,25,26,16,22,18,23,24,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/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;s2s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1926.inp" -scrdir="/scratch/" chk=000243952-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 000243952 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| 0.000197 0.000062 0.100556 0.025536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.127233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2709.6549392704 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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11.390344 8.853610 10.618736 12.213484 11.915079 8.491679 9.651011 3.792028 2.585440 7.863716 6.479087 0.000000 5.668118 2.625759 12.616108 13.576513 14.098256 13.851748 10.504463 8.749806 9.739827 7.409778 9.162744 12.362313 11.929905 12.850791 13.321958 13.223741 9.494531 10.038352 8.319208 7.163561 8.713987 4.712713 3.461125 2.166291 3.922940 1.093777 3.453545 2.197384 11.628828 12.432720 12.100397 14.390675 12.189689 13.902815 14.253996 13.967669 10.793202 13.431587 4.767286 5.534471 10.152013 8.603484 5.018873 0.000000 5.510022 5.293155 11.981399 13.884666 14.237142 12.563403 10.331140 8.493516 9.703761 7.413218 9.262512 12.576380 11.741845 12.832962 12.804382 12.369810 9.376433 9.787375 8.154747 7.063085 8.733731 4.732230 3.455504 3.880597 2.175222 3.441436 1.094710 2.180193 12.178130 12.261866 12.143425 13.841350 11.356386 13.124006 14.560848 14.334384 10.496320 12.066714 5.589008 4.858947 10.246200 8.753731 2.506586 4.363358 0.000000 6.351823 4.583234 13.323454 14.772716 15.261728 14.249870 11.389392 9.477077 10.738576 8.353680 10.210631 13.510700 12.842887 13.914220 14.127099 13.859224 10.416407 10.812236 9.153620 8.014860 9.717828 5.459511 3.954471 3.412959 3.443163 2.173548 2.183624 1.094877 12.933691 13.328809 13.191584 15.188260 12.822874 14.592039 15.474402 15.247852 11.515333 13.769210 5.962046 5.976058 11.221654 9.639505 4.350101 2.533199 2.516777 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:27,28,25,26,16,22,18,23,24,15,19,14,12,17,20,13,21,2,11,8,9,10,7,6,5,4,3,1/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;s2s23;s23;s24;s25;s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4182615 0.0603912 0.0596404 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= 16330 LenP2D= 49491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.97D-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= 296 297 297 297 297 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1729.04794804011 -1729.03867458667 0.009273453446 -1729.38309398793 -0.344419401265 -1729.39299513184 -0.009901143903 -1729.43938930836 -0.046394176523 -1729.44461743043 -0.005228122072 -1729.44528905902 -0.000671628584 -1729.44532691270 -0.000037853684 -1729.44533875368 -0.000011840981 -1729.44540114553 -0.000062391852 -1729.44540559680 -0.000004451265 -1729.44540416512 0.000001431675 -1729.44540599993 -0.000001834806 -1729.44540601375 -0.000000013824 -1729.44540601477 -0.000000001015 -1729.44540601497 -0.000000000200 -1729.44540601492 0.000000000053 -1729.44540601 17 1.722381897974e+03 -9.479341626777e+03 3.317859383518e+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= 630000000 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= 6.99D+02 1.58D+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= 2.32D+02 2.98D+00. 138 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 8.55D-01 1.02D-01. 138 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 7.77D-04 2.30D-03. 119 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.79D-07 3.02D-05. 19 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.77D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.27D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 693 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.997 1.181 215.761 -13.687 -17.890 188.909 618.107 6.102 438.579 -24.554 -60.585 360.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7123.600S 2018-01-20T03:16:45.000+01:00 -88.10227 -24.27828 -18.80689 -18.78498 -18.76865 -18.75487 -14.07444 -14.03016 -14.01658 -14.01193 -14.00927 -10.02260 -10.01249 -9.99663 -9.99058 -9.98857 -9.98086 -9.97600 -9.97517 -9.96383 -9.94731 -9.94437 -9.93888 -9.93870 -9.92600 -9.92499 -9.92459 -9.92019 -7.70308 -5.72627 -5.72085 -5.71296 -1.10620 -0.98641 -0.97126 -0.95308 -0.93543 -0.92740 -0.92074 -0.84942 -0.84097 -0.82213 -0.80081 -0.74405 -0.72500 -0.71557 -0.70850 -0.69055 -0.68439 -0.64194 -0.62395 -0.60068 -0.59765 -0.57888 -0.56749 -0.55267 -0.55054 -0.54415 -0.52678 -0.49933 -0.49825 -0.48532 -0.47916 -0.47533 -0.45723 -0.45239 -0.44987 -0.44545 -0.44095 -0.43845 -0.42604 -0.41840 -0.41005 -0.40703 -0.40411 -0.40163 -0.39078 -0.38256 -0.37932 -0.37558 -0.37033 -0.36803 -0.35530 -0.34663 -0.33387 -0.32862 -0.32571 -0.32134 -0.30984 -0.30514 -0.30228 -0.29830 -0.28783 -0.28197 -0.27890 -0.26722 -0.25395 -0.24521 -0.23972 -0.23357 -0.23202 -0.22930 -0.21855 -0.21711 -0.21121 -0.19523 -0.07636 -0.06488 -0.04797 -0.04519 -0.01622 -0.01140 -0.00486 0.03218 0.03521 0.04357 0.04478 0.05601 0.06813 0.07415 0.08415 0.08649 0.09069 0.09405 0.09962 0.10757 0.11147 0.11424 0.11984 0.12178 0.12814 0.13039 0.13227 0.13786 0.14311 0.14871 0.14973 0.15738 0.15942 0.16213 0.16711 0.16960 0.17887 0.18328 0.19023 0.20574 0.21572 0.21932 0.22410 0.22846 0.23701 0.23914 0.24564 0.24774 0.25243 0.25747 0.26025 0.27238 0.27402 0.27766 0.28606 0.28889 0.29689 0.29955 0.30909 0.31481 0.31636 0.32258 0.32389 0.33354 0.33462 0.33718 0.34022 0.34270 0.34540 0.35268 0.35826 0.36126 0.36416 0.36609 0.37009 0.38339 0.38480 0.38525 0.38923 0.39084 0.39730 0.40419 0.41028 0.41765 0.42108 0.42788 0.43011 0.43729 0.44286 0.46042 0.46246 0.46579 0.46916 0.47700 0.47825 0.49390 0.50081 0.51287 0.53198 0.54320 0.55091 0.55417 0.55823 0.57519 0.58921 0.59270 0.59599 0.59925 0.60364 0.61504 0.62256 0.62404 0.64396 0.65285 0.65365 0.66992 0.67654 0.69588 0.70903 0.71255 0.72452 0.73114 0.74392 0.75687 0.76778 0.77673 0.78771 0.80054 0.81085 0.82487 0.83056 0.84339 0.86058 0.86735 0.87059 0.87746 0.89091 0.89441 0.89807 0.90763 0.91285 0.92771 0.93578 0.94196 0.95095 0.96336 0.97522 0.98161 0.99212 0.99361 1.01557 1.01910 1.03045 1.03965 1.05171 1.05778 1.06826 1.08362 1.09181 1.11763 1.12474 1.12817 1.15196 1.15778 1.16803 1.17169 1.18003 1.19222 1.21699 1.23444 1.25184 1.25787 1.32001 1.33801 1.34637 1.41591 1.44230 1.45484 1.46395 1.50854 1.54806 1.66125 1.68187 1.76940 1.79789 1.92113 5.12629 5.15119 5.27176 7.46719 22.29510 22.34692 22.39940 22.43575 22.48765 22.50052 22.50540 22.54925 22.55063 22.59524 22.59866 22.60631 22.63039 22.63608 22.65777 22.72623 22.75651 31.44357 31.48823 31.52809 31.53773 31.56500 41.48099 41.49303 41.53513 41.54717 52.98541 191.72616 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 0.290712 -0.199349 -0.284904 -0.446625 -0.463623 -0.437078 -0.182881 -0.045883 -0.108163 -0.050701 -0.588738 -0.140460 -0.053371 -0.248261 -0.037735 -0.340366 0.205459 -0.213279 0.080043 -0.340086 -0.042171 -0.782268 0.314682 0.171465 -0.320700 -0.359239 -0.235977 -0.197920 0.248994 0.252250 0.281858 0.259324 0.210212 0.217442 0.368217 0.364433 0.273399 0.355636 0.308964 0.287760 0.320591 0.334369 0.247545 0.256702 0.233136 0.236584 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 0.290712 -0.199349 -0.284904 -0.078408 -0.099189 -0.081442 -0.182881 -0.045883 -0.108163 -0.050701 0.066223 0.108534 0.198880 0.033597 0.221589 0.087289 0.205459 0.060119 0.080043 -0.340086 -0.042171 -0.185544 0.314682 0.171465 -0.073155 -0.102538 -0.002841 0.038664 0.00000 -5.13080719e-01 1.65618053e+00 -1.22349376e+00 3.92997255e+02 1.18121668e+00 2.15761482e+02 -1.36871232e+01 -1.78897333e+01 1.88909224e+02 -11.2104 -6.4738 -3.9350 -0.0008 0.0006 0.0012 2.3876 13.6834 22.1424 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 -8.9699 11.8870 22.1332 28.0923 34.7084 41.4234 69.2925 69.9850 84.9382 96.9751 121.2897 124.7711 137.1108 166.0229 177.2212 197.8429 216.7849 250.2467 252.4119 273.8751 288.0986 294.8698 302.3348 317.1547 327.0827 358.1845 370.9389 407.5435 413.6702 422.0348 430.4354 454.5641 457.8756 501.1440 503.1966 510.2510 516.0961 527.6643 536.1711 561.7619 576.7688 587.2701 590.7878 628.0398 647.0550 657.8318 681.6501 714.6948 726.3697 733.9499 754.6665 767.8464 779.3392 781.5375 805.3081 817.7618 824.9654 832.2870 863.4296 875.8812 881.9513 891.6061 922.3038 945.2354 958.6063 974.4739 982.9888 990.2032 1011.9178 1018.5394 1029.1238 1037.0872 1042.0535 1062.9539 1074.3275 1103.9573 1108.8732 1136.0532 1163.3525 1170.2229 1172.6477 1177.8505 1184.2815 1200.4791 1208.1204 1226.3637 1248.2131 1264.2483 1268.6737 1281.0635 1289.0168 1290.2791 1302.2494 1310.3573 1312.5014 1331.5802 1340.8754 1351.4616 1372.9735 1378.3884 1386.0158 1389.3893 1391.2756 1435.2046 1439.1860 1443.1539 1460.8330 1479.3997 1493.2422 1519.2390 1563.5705 1588.4691 1607.1002 1621.2407 2968.0369 3015.2685 3024.4038 3055.1294 3058.6805 3061.5783 3073.7598 3134.6481 3142.4459 3147.4389 3165.3585 3180.4620 3229.7444 3409.7301 3549.1371 3568.1333 3588.9953 3725.5480 6.4729 6.8931 6.9155 6.2612 6.5291 6.9258 6.4659 6.8401 6.9587 3.6381 6.1990 7.9574 6.8752 6.3931 3.7590 7.1841 7.8876 2.5808 6.0288 3.2788 4.9730 4.6962 1.8592 5.3169 3.6702 4.5600 3.2167 5.4594 5.0971 5.6402 1.2219 1.2816 3.9390 1.2235 3.4829 4.0358 5.1359 4.6071 4.1448 5.2322 6.2861 1.2232 7.8737 5.8654 4.6390 5.3277 4.7162 11.6927 6.1807 4.7425 2.9924 1.4651 8.0385 5.2344 3.0113 1.7892 7.4048 4.3965 1.4751 3.6672 8.9142 1.6572 4.0558 1.3872 5.3852 4.4655 1.3224 3.3084 3.3726 2.4924 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