Gaussian 09 GINC-KIMIK2110 CBGUSER 000131923 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.2693063999997 0 1 AuxInfo=1/0/N:11,12,18,17,25,16,14,10,20,24,22,21,13,19,23,26,15,3,2,8,9,7,6,4,5,1/E:(1,2)/CRV:5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:42SFFO1O1NNNNCCCC3CC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s10;s10s11;s6;s8;s1s6;s7s14;s7;s14s17;s7;s13;s2s13s19;s15;s4s20s22;s3s19;s20s24;s5s9s22;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s18;s18;s25;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26140.inp" -scrdir="/scratch/" chk=000131923.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131923 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 22 22 24 25 9 15 21 24 23 26 10 13 15 16 17 19 14 40 41 26 42 11 12 27 12 28 29 30 31 20 21 16 18 32 22 33 34 18 35 36 37 38 21 24 23 25 23 26 25 39 1.6835 1.7695 1.3418 1.3407 1.2239 1.2221 1.4847 1.4306 1.4011 1.463 1.4622 1.3783 1.4524 1.0194 1.0193 1.3756 1.014 1.4898 1.4897 1.0854 1.5006 1.0836 1.0837 1.0832 1.0831 1.4101 1.4064 1.5332 1.5247 1.0975 1.3495 1.0956 1.0964 1.5289 1.0949 1.0953 1.0943 1.0978 1.3984 1.3905 1.4805 1.4014 1.477 1.4851 1.3916 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 13 16 16 17 14 14 40 1 1 26 6 6 6 11 12 10 10 12 12 28 10 10 11 11 30 6 6 20 8 8 8 16 16 18 1 1 6 7 7 7 14 14 33 7 7 7 18 18 35 14 14 14 17 17 37 7 7 21 13 13 23 2 2 13 15 15 23 4 4 20 3 3 19 20 20 24 5 5 9 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 13 15 15 17 19 19 40 41 41 26 42 42 11 12 27 27 27 28 29 28 29 29 30 31 30 31 31 20 21 21 16 18 32 18 32 32 6 22 22 14 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 21 24 24 23 25 25 13 19 19 23 26 26 20 22 22 19 25 25 24 39 39 9 22 22 91.9463 120.6391 119.2849 120.0722 111.6539 124.2059 124.1397 109.998 109.5746 105.9323 114.6353 122.0535 123.3111 120.6497 120.6173 111.9092 117.1693 117.2353 120.3982 118.2854 115.9997 117.1195 114.3527 117.8978 120.3689 117.6459 116.1093 114.293 120.0799 122.5316 117.3884 113.5432 112.9956 109.0249 102.6379 109.1824 109.2404 127.2782 110.3961 122.3254 103.3963 112.0279 109.8912 111.0978 111.5546 108.8231 103.7714 112.0624 110.4995 111.049 110.2867 109.0954 102.6494 113.1171 111.0103 112.334 109.5893 108.0807 119.9201 119.804 120.2759 119.7606 121.3988 118.8395 121.2687 117.4829 121.2447 121.0826 113.6809 125.2365 121.6838 121.7901 116.5246 120.609 119.5651 119.8256 119.8643 121.3586 118.7767 126.6245 124.0357 109.3397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 13 13 13 15 15 15 10 10 15 15 10 10 13 13 17 17 17 19 19 19 16 16 16 19 19 19 16 16 17 17 40 40 40 41 41 41 1 1 42 42 6 6 27 27 6 6 27 27 28 28 29 29 6 6 21 21 6 6 20 20 8 8 8 18 18 18 32 32 32 8 8 8 16 16 16 32 32 32 1 1 6 6 7 7 7 35 35 35 36 36 36 7 7 24 24 7 7 21 21 13 13 25 25 13 13 23 23 15 15 26 26 15 15 23 23 3 3 19 19 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 9 9 15 15 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 26 26 26 26 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 25 25 25 25 26 42 6 22 11 12 27 11 12 27 20 21 20 21 1 22 1 22 14 33 34 14 33 34 18 35 36 18 35 36 21 24 21 24 16 18 32 16 18 32 5 22 5 22 28 29 28 29 30 31 30 31 30 31 30 31 23 25 23 25 2 19 2 19 7 33 34 7 33 34 7 33 34 17 37 38 17 37 38 17 37 38 23 26 23 26 14 37 38 14 37 38 14 37 38 2 13 2 13 3 25 3 25 4 22 4 22 24 39 24 39 4 20 4 20 5 9 5 9 20 39 20 39 0.1839 -179.8137 179.8208 -0.3577 54.1338 125.7852 -90.0021 -126.5789 -54.9275 89.2852 -176.8613 3.2823 3.857 -175.9994 -3.1504 177.0475 176.141 -3.6611 -13.1685 -132.873 106.0274 167.0737 47.3692 -73.7303 -11.7522 -131.643 106.4607 168.0058 48.115 -73.7813 -120.3948 59.7234 59.8772 -120.0046 -57.2558 59.114 -179.2179 -173.324 -56.9542 64.7138 179.9573 0.0234 -0.0451 -179.979 5.9139 -143.2441 148.2547 -0.9034 142.3736 -5.8116 -0.023 -148.2083 -140.6278 0.0795 -0.699 140.0083 -0.8146 179.5675 179.049 -0.5689 1.0723 -179.6532 -178.7877 0.4868 154.9872 -84.6722 36.9447 32.6836 153.0241 -85.359 -83.1382 37.2024 158.8193 -162.5738 76.1431 -45.5548 -39.9003 -161.1834 77.1187 75.8796 -45.4034 -167.1013 -179.5049 0.4352 0.3271 -179.7328 31.8935 153.7108 -86.1342 152.4712 -85.7115 34.4435 -86.4664 35.3509 155.5059 -0.6949 -179.9959 179.1863 -0.1147 -0.1009 179.6856 -179.9822 -0.1957 178.1108 -2.322 -2.2616 177.3056 0.2779 -179.943 -179.3434 0.4357 -177.8028 2.6304 2.2643 -177.3024 179.7568 -0.3072 -0.3059 179.63 179.9037 0.1189 0.1149 -179.6698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94988 LenC2= 15365 LenP2D= 47782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00524 0.00683 0.00800 0.00943 0.01133 0.01154 0.01313 0.01393 0.01537 0.01652 0.01789 0.01821 0.01830 0.01908 0.01956 0.02022 0.02119 0.02151 0.02176 0.02224 0.02366 0.02448 0.02607 0.02683 0.02932 0.03163 0.03253 0.03419 0.03675 0.03916 0.04287 0.04341 0.04399 0.04916 0.05005 0.05354 0.05739 0.06026 0.06347 0.06802 0.07003 0.08246 0.08321 0.09450 0.10115 0.10383 0.10627 0.10879 0.13429 0.15307 0.15938 0.15989 0.16015 0.16052 0.16430 0.17387 0.20060 0.21269 0.21760 0.23074 0.23985 0.24505 0.24717 0.24730 0.24947 0.24969 0.24978 0.25004 0.25170 0.25785 0.26351 0.27578 0.27762 0.27889 0.28449 0.28661 0.29543 0.30753 0.33174 0.33456 0.33711 0.33878 0.33944 0.34079 0.34124 0.34192 0.34301 0.34365 0.34713 0.34868 0.35206 0.35263 0.35384 0.35542 0.35565 0.35592 0.35658 0.35799 0.37213 0.38133 0.40286 0.41014 0.44042 0.44334 0.44438 0.44965 0.45291 0.45800 0.46203 0.46697 0.47514 0.50115 0.51039 0.53588 0.56599 0.67253 0.72059 0.91230 0.94394 RFO step: Lambda=-2.41706410D-07. 1 2 0.00104687 0.00000062 0.00000033 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.41370 3.45459 2.68481 2.67256 2.40319 2.38103 2.77226 2.70155 2.61550 2.81631 2.83392 2.61716 2.76338 1.93485 1.93071 2.67350 1.93063 2.88620 2.91915 2.06823 2.89016 2.06703 2.06437 2.06607 2.06553 2.70573 2.67792 2.92841 2.95029 2.09224 2.62490 2.08296 2.09131 2.91028 2.08560 2.08895 2.08518 2.09187 2.70304 2.71948 2.82029 2.67484 2.77581 2.80141 2.61564 2.06827 1.51005 2.15138 2.08691 2.04346 1.94118 2.16364 2.17834 2.01075 2.02063 1.97593 2.04606 2.09782 2.13592 2.08521 2.07500 1.99022 2.03849 2.05131 2.04838 2.03984 2.04266 2.08900 2.00146 2.04497 2.06047 2.08375 2.04489 2.00070 2.07735 2.14390 2.06194 1.93929 2.06506 1.87906 1.77974 1.90206 1.89300 2.09531 1.98971 2.19792 1.81669 1.94448 1.95334 1.95826 1.91107 1.88070 1.80276 1.92869 1.94008 1.97407 1.93676 1.88194 1.80394 1.97003 1.90292 1.95856 1.93483 1.89249 2.15903 2.14765 1.97628 2.14435 2.07279 2.06437 2.06795 2.03466 2.18044 2.09417 1.99227 2.19665 2.12457 2.17705 1.98110 2.06409 2.05299 2.16429 2.10829 2.06032 2.11383 2.11261 2.28437 1.88620 -0.02857 -3.08394 -3.09913 0.01978 0.97657 2.18999 -1.55387 -2.10582 -0.89240 1.64693 -2.84557 0.29908 0.23819 -2.90035 -0.23901 2.92818 2.95819 -0.15782 -0.21771 -2.33167 1.84452 2.93172 0.81775 -1.28924 -0.22328 -2.33959 1.85468 2.91040 0.79410 -1.29482 -2.75895 0.40660 0.39154 -2.72611 -1.06462 0.98493 3.13701 2.85680 -1.37684 0.77524 -3.11592 0.02906 -0.06258 3.08240 0.01682 -2.46356 2.53090 0.05053 2.46175 -0.04369 -0.05683 -2.56227 -2.55058 -0.00665 0.00020 2.54413 -0.13124 3.07369 3.00745 -0.07081 0.08131 -3.07880 -3.05726 0.06582 2.77665 -1.40180 0.68558 0.56022 2.66496 -1.53085 -1.43878 0.66595 2.75333 -2.83533 1.32787 -0.77637 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-0.00045 -0.00047 -0.00049 -0.00038 -0.00039 -0.00042 0.00024 0.00071 0.00015 0.00063 0.00013 0.00023 0.00017 -0.00027 -0.00017 -0.00024 0.00055 -0.00029 0.00032 -0.00051 0.00011 0.00013 0.00006 0.00008 0.00011 0.00000 -0.00023 -0.00034 -0.00001 -0.00021 0.00005 -0.00015 0.00079 0.00065 -0.00002 -0.00016 -0.00034 -0.00107 0.00051 -0.00022 -0.00029 -0.00031 -0.00032 -0.00034 -0.00036 -0.00037 -0.00041 -0.00043 -0.00044 0.00003 0.00018 0.00015 0.00007 0.00021 0.00018 0.00015 0.00030 0.00027 0.00030 0.00004 0.00015 -0.00012 0.00019 0.00010 0.00012 0.00023 0.00014 0.00017 0.00019 0.00010 0.00012 0.00005 0.00076 -0.00038 0.00033 0.00005 -0.00050 0.00049 -0.00007 -0.00123 -0.00087 -0.00108 -0.00072 0.00041 0.00017 0.00026 0.00002 0.00077 0.00039 0.00107 0.00069 -0.00080 0.00015 -0.00108 -0.00013 -0.00085 -0.00060 -0.00029 -0.00004 3.41413 3.45460 2.68495 2.67265 2.40320 2.38111 2.77225 2.70158 2.61563 2.81638 2.83389 2.61714 2.76343 1.93486 1.93072 2.67341 1.93064 2.88644 2.91923 2.06825 2.89018 2.06704 2.06437 2.06609 2.06553 2.70574 2.67786 2.92839 2.95040 2.09222 2.62497 2.08297 2.09138 2.91028 2.08559 2.08907 2.08523 2.09185 2.70308 2.71950 2.82025 2.67489 2.77586 2.80145 2.61569 2.06827 1.50998 2.15124 2.08715 2.04337 1.94126 2.16373 2.17817 2.01089 2.02072 1.97601 2.04607 2.09772 2.13599 2.08515 2.07506 1.99040 2.03829 2.05122 2.04832 2.03986 2.04263 2.08905 2.00146 2.04498 2.06054 2.08374 2.04478 2.00069 2.07737 2.14392 2.06190 1.93926 2.06507 1.87896 1.77983 1.90210 1.89301 2.09523 1.98974 2.19796 1.81667 1.94452 1.95334 1.95818 1.91115 1.88070 1.80272 1.92875 1.94012 1.97408 1.93673 1.88192 1.80390 1.97002 1.90295 1.95847 1.93494 1.89250 2.15891 2.14773 1.97633 2.14447 2.07283 2.06422 2.06811 2.03447 2.18046 2.09416 1.99233 2.19661 2.12466 2.17706 1.98100 2.06408 2.05304 2.16422 2.10829 2.06024 2.11390 2.11267 2.28433 1.88618 -0.02831 -3.08346 -3.09914 0.01962 0.97631 2.18967 -1.55395 -2.10626 -0.89290 1.64666 -2.84598 0.29952 0.23797 -2.89972 -0.23925 2.92809 2.95777 -0.15807 -0.21721 -2.33108 1.84510 2.93214 0.81827 -1.28874 -0.22373 -2.34005 1.85419 2.91003 0.79371 -1.29523 -2.75871 0.40731 0.39169 -2.72548 -1.06448 0.98516 3.13717 2.85653 -1.37701 0.77500 -3.11537 0.02877 -0.06226 3.08188 0.01692 -2.46343 2.53096 0.05061 2.46186 -0.04369 -0.05706 -2.56261 -2.55059 -0.00686 0.00025 2.54398 -0.13045 3.07434 3.00742 -0.07097 0.08096 -3.07987 -3.05676 0.06560 2.77636 -1.40210 0.68526 0.55988 2.66460 -1.53122 -1.43919 0.66553 2.75289 -2.83530 1.32804 -0.77623 -0.70286 -2.82270 1.35621 1.30290 -0.81694 -2.92121 3.12002 -0.00811 -0.04597 3.10908 0.57020 2.69780 -1.46642 2.65556 -1.50002 0.61894 -1.51007 0.61754 2.73650 -0.01265 -3.13533 3.10667 -0.01602 0.01630 3.09091 -3.10318 -0.02857 3.10773 -0.06502 -0.09677 3.01367 0.03097 3.13141 -3.05036 0.05009 -3.02206 0.15178 0.10437 -3.00497 3.13205 -0.01243 0.00485 -3.13963 3.09610 -0.00307 0.02109 -3.07808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.005488 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.280161e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 22 22 24 25 9 15 21 24 23 26 10 13 15 16 17 19 14 40 41 26 42 11 12 27 12 28 29 30 31 20 21 16 18 32 22 33 34 18 35 36 37 38 21 24 23 25 23 26 25 39 1.8065 1.8281 1.4207 1.4143 1.2717 1.26 1.467 1.4296 1.3841 1.4903 1.4996 1.3849 1.4623 1.0239 1.0217 1.4148 1.0216 1.5273 1.5447 1.0945 1.5294 1.0938 1.0924 1.0933 1.093 1.4318 1.4171 1.5496 1.5612 1.1072 1.389 1.1023 1.1067 1.5401 1.1037 1.1054 1.1034 1.107 1.4304 1.4391 1.4924 1.4155 1.4689 1.4824 1.3841 1.0945 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 9 10 10 13 16 16 17 14 14 40 1 1 26 6 6 6 11 12 10 10 12 12 28 10 10 11 11 30 6 6 20 8 8 8 16 16 18 1 1 6 7 7 7 14 14 33 7 7 7 18 18 35 14 14 14 17 17 37 7 7 21 13 13 23 2 2 13 15 15 23 4 4 20 3 3 19 20 20 24 5 5 9 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 13 15 15 17 19 19 40 41 41 26 42 42 11 12 27 27 27 28 29 28 29 29 30 31 30 31 31 20 21 21 16 18 32 18 32 32 6 22 22 14 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 21 24 24 23 25 25 13 19 19 23 26 26 20 22 22 19 25 25 24 39 39 9 22 22 86.5193 123.2651 119.5711 117.0818 111.2215 123.9672 124.8097 115.2074 115.7733 113.2126 117.2308 120.1963 122.379 119.4739 118.8887 114.031 116.7967 117.5314 117.3633 116.874 117.0358 119.6907 114.675 117.1682 118.0562 119.3898 117.1634 114.6316 119.0234 122.8362 118.1403 111.1133 118.3194 107.6623 101.9718 108.9803 108.461 120.0521 114.002 125.9315 104.0889 111.4106 111.9181 112.2001 109.4962 107.7564 103.2905 110.5061 111.1586 113.1057 110.9683 107.8273 103.3583 112.8743 109.0294 112.2175 110.8577 108.4315 123.7036 123.0514 113.2325 122.8622 118.762 118.2797 118.4849 116.5775 124.9297 119.987 114.1489 125.8589 121.7289 124.7356 113.5085 118.2635 117.6275 124.0048 120.7963 118.0476 121.1136 121.0435 130.885 108.0711 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 15 15 9 9 13 13 13 15 15 15 10 10 15 15 10 10 13 13 17 17 17 19 19 19 16 16 16 19 19 19 16 16 17 17 40 40 40 41 41 41 1 1 42 42 6 6 27 27 6 6 27 27 28 28 29 29 6 6 21 21 6 6 20 20 8 8 8 18 18 18 32 32 32 8 8 8 16 16 16 32 32 32 1 1 6 6 7 7 7 35 35 35 36 36 36 7 7 24 24 7 7 21 21 13 13 25 25 13 13 23 23 15 15 26 26 15 15 23 23 3 3 19 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 9 9 15 15 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 26 26 26 26 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 26 26 26 26 25 25 25 26 42 6 22 11 12 27 11 12 27 20 21 20 21 1 22 1 22 14 33 34 14 33 34 18 35 36 18 35 36 21 24 21 24 16 18 32 16 18 32 5 22 5 22 28 29 28 29 30 31 30 31 30 31 30 31 23 25 23 25 2 19 2 19 7 33 34 7 33 34 7 33 34 17 37 38 17 37 38 17 37 38 23 26 23 26 14 37 38 14 37 38 14 37 38 2 13 2 13 3 25 3 25 4 22 4 22 24 39 24 39 4 20 4 20 5 9 5 9 20 39 20 -1.637 -176.6965 -177.5669 1.1335 55.9532 125.477 -89.0303 -120.6543 -51.1305 94.3622 -163.0389 17.1358 13.6472 -166.1781 -13.6941 167.7721 169.4916 -9.0422 -12.4737 -133.5948 105.6833 167.9749 46.8538 -73.8681 -12.7931 -134.0485 106.2656 166.7537 45.4984 -74.1876 -158.076 23.2962 22.4333 -156.1944 -60.998 56.4322 179.7372 163.6827 -78.8871 44.4179 -178.5291 1.6649 -3.5856 176.6083 0.9635 -141.1515 145.0099 2.895 141.048 -2.503 -3.2561 -146.807 -146.1374 -0.381 0.0114 145.7678 -7.5196 176.1096 172.3139 -4.0569 4.6585 -176.4022 -175.1683 3.7711 159.0906 -80.317 39.2808 32.0984 152.6908 -87.7115 -82.4362 38.1563 157.754 -162.4527 76.0812 -44.483 -40.2749 -161.7409 77.6949 74.6418 -46.8243 -167.3884 178.7469 -0.4665 -2.6424 178.1442 32.6591 154.5669 -84.0268 152.1392 -85.953 35.4533 -86.5312 35.3766 156.7829 -0.7276 -179.6852 178.0207 -0.9369 0.9308 177.1251 -177.8268 -1.6326 178.1301 -3.6758 -5.4825 172.7116 1.7508 179.4072 -174.7878 2.8686 -173.1956 8.6735 5.9189 -172.212 179.4991 -0.7207 0.3397 -179.8801 177.442 -0.1421 1.2254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2693063999997 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5.821854 1.489830 0.000000 3.266630 3.685035 7.636345 6.406177 6.457801 2.583878 6.247221 9.144215 4.815096 1.489671 1.500585 0.000000 4.143386 2.395320 4.169585 3.619690 5.169664 1.430558 3.697608 7.219492 4.859755 2.532942 3.185831 3.720141 0.000000 9.793810 4.378149 4.373039 8.582632 10.889439 6.966106 2.351679 1.452427 10.737998 6.943192 6.320296 7.786757 5.902627 0.000000 1.769545 4.269949 6.398767 3.572779 3.522321 1.401055 6.129480 9.617079 2.483480 2.490465 3.685789 3.148646 2.453184 8.277562 0.000000 8.833817 3.818563 3.027583 7.178384 9.582107 6.001592 1.462954 2.497875 9.620318 6.249705 5.761610 7.140042 4.802455 1.533231 7.218701 0.000000 8.241180 2.966629 3.864413 7.354162 9.461383 5.478348 1.462249 3.702543 9.200052 5.495916 5.316187 6.644767 4.473610 2.383933 6.767940 2.420152 0.000000 9.712413 4.298351 4.450405 8.601430 10.855496 6.919529 2.353728 2.482837 10.669959 6.887129 6.513148 7.924498 5.875006 1.524696 8.223625 2.387136 1.528887 0.000000 6.570962 2.342581 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5.217208 6.307702 4.026689 4.258096 2.935437 4.875693 5.072737 4.977414 5.075434 6.082810 3.124209 0.000000 5.229734 2.515360 7.082727 7.389822 8.118479 3.480559 5.024909 7.454934 6.750865 2.219022 1.083679 2.215552 3.963722 6.109412 4.634320 5.815948 5.148450 6.239750 4.746869 5.344661 3.581610 5.825329 6.197146 5.937824 6.189638 6.976242 2.499031 1.821229 0.000000 3.619084 4.384080 8.594585 7.338622 7.138595 3.473342 7.042576 9.836782 5.261300 2.214186 2.221187 1.083248 4.668421 8.469418 3.912868 7.961654 7.272825 8.531980 6.387878 5.878616 5.018520 5.232402 6.158934 7.301372 7.087281 5.929643 2.493256 3.075014 2.497244 0.000000 3.070087 4.341581 7.810430 6.130065 6.010152 2.816624 6.704264 9.578401 4.425614 2.241378 2.203523 1.083135 3.937943 8.274735 3.052707 7.490653 7.292490 8.548654 5.849078 4.908022 4.560136 4.171953 5.035063 6.525067 6.127577 4.880175 3.123921 2.452257 3.069336 1.819894 0.000000 9.588868 4.121315 5.129267 8.898733 11.021109 6.827742 2.780754 2.086438 10.659289 6.595041 5.787631 7.284405 5.935486 1.097476 8.185541 2.158943 2.734663 2.152203 4.003151 6.658523 4.568857 8.747646 8.112308 5.032864 6.284819 10.222189 6.805699 5.373183 5.454365 7.893891 7.800416 0.000000 8.610543 3.847255 3.455080 7.092909 9.407810 5.846927 2.131398 2.975546 9.402068 6.067205 5.407604 6.768880 4.735424 2.181846 7.036857 1.095596 3.252908 3.328920 2.788963 5.091485 3.625614 7.318922 6.475652 3.389410 4.534431 8.763059 6.568520 4.686285 5.531816 7.627210 7.003688 2.380611 0.000000 9.395122 4.680673 2.489203 7.149525 9.737505 6.592227 2.105652 2.640774 10.025654 7.029130 6.664457 7.978795 5.279374 2.188162 7.706764 1.096394 3.054004 2.856380 2.918935 5.327279 4.199489 7.789725 6.721791 3.057432 4.389080 9.228000 7.383003 6.072193 6.806956 8.849473 8.265675 3.059404 1.782566 0.000000 8.231825 3.412887 3.875084 7.190995 9.282201 5.575135 2.130679 4.501617 9.105219 5.715061 5.806953 7.005380 4.565460 3.323145 6.765112 3.245993 1.094925 2.176891 2.791451 5.086496 3.404408 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-7.3646 -2596.0570 -2180.8331 -553.2288 -11.4271 15.6978 -63.1317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2693063999997 AuxInfo=1/0/N:11,12,18,17,25,16,14,10,20,24,22,21,13,19,23,26,15,3,2,8,9,7,6,4,5,1/E:(1,2)/CRV:5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:42SFFO1O1NNNNCCCC3CC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s10;s10s11;s6;s8;s1s6;s7s14;s7;s14s17;s7;s13;s2s13s19;s15;s4s20s22;s3s19;s20s24;s5s9s22;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s18;s18;s25;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413585 0.000000 8.194363 4.869838 0.000000 5.133592 6.123658 5.046024 0.000000 3.945973 7.589259 7.957536 3.103211 0.000000 2.791369 2.871985 5.655947 4.208173 4.915035 0.000000 7.734442 2.837052 2.865434 6.506400 8.856192 4.981463 0.000000 11.405308 6.255281 4.871567 9.697776 12.348800 8.638707 3.685652 0.000000 1.806453 6.652605 8.459146 4.418544 2.329720 3.849467 8.585122 12.249755 0.000000 3.057842 2.685357 6.589851 5.645626 6.085003 1.467017 5.314328 8.828639 4.590612 0.000000 4.263959 2.853363 6.732962 6.387169 7.129743 2.586444 5.248221 8.467712 5.749294 1.527314 0.000000 3.119336 3.991390 7.724397 6.334794 6.394070 2.593839 6.528786 9.902366 4.701905 1.544746 1.529409 0.000000 4.097484 2.438663 4.227574 3.721500 5.314981 1.429596 3.796864 7.448235 4.821099 2.548846 3.230019 3.757592 0.000000 10.029283 4.815694 4.250245 8.715009 11.213299 7.270791 2.397263 1.462318 10.956554 7.389833 7.030734 8.463761 6.148355 0.000000 1.828091 4.224528 6.388559 3.657278 3.632717 1.384066 6.168721 9.837366 2.490824 2.464110 3.642546 3.102211 2.400207 8.512779 0.000000 9.082732 4.277686 2.716489 7.257125 9.881087 6.308151 1.490329 2.484416 9.829457 6.690935 6.471076 7.807971 5.042740 1.549647 7.442877 0.000000 8.011783 2.700003 4.301783 7.615666 9.660352 5.387527 1.499644 3.794277 9.084225 5.384662 5.315585 6.626340 4.476307 2.433146 6.666568 2.467389 0.000000 9.545347 4.232359 4.796291 8.813527 11.039324 6.907919 2.383814 2.596507 10.578879 6.913068 6.751429 8.113991 5.922782 1.561224 8.170213 2.417130 1.540055 0.000000 6.578532 2.425482 2.449200 5.155084 7.486646 3.833743 1.384942 4.956259 7.300137 4.440093 4.568387 5.674668 2.524947 3.732582 4.919669 2.538810 2.556995 3.721505 0.000000 4.595284 3.737408 3.706169 2.416787 4.619379 2.465766 4.298261 7.758755 4.782050 3.819522 4.462196 4.832282 1.431809 6.614267 2.770213 5.280631 5.295893 6.592373 2.913866 0.000000 5.259720 1.420741 3.700877 4.858818 6.701088 2.499783 2.482453 6.152023 6.165633 3.024407 3.342788 4.329006 1.417094 4.805876 3.712697 3.839372 3.071331 4.524526 1.430387 2.443792 0.000000 2.708715 5.114527 6.142905 2.429741 2.496075 2.470100 6.548089 10.140031 2.345276 3.773974 4.812628 4.363232 2.860091 8.917508 1.389037 7.678099 7.278401 8.706844 5.196855 2.476670 4.266356 0.000000 4.107869 4.998782 4.884502 1.271711 3.176551 2.939815 5.783661 9.206884 3.763868 4.385042 5.200497 5.149633 2.568357 8.094879 2.475201 6.730374 6.750931 8.061078 4.401166 1.492432 3.834818 1.468894 0.000000 6.814175 3.695681 1.414260 4.222041 6.924300 4.242516 2.482542 5.484452 7.186542 5.197398 5.430670 6.350200 2.814099 4.518362 5.019994 3.042841 3.852876 4.777297 1.439085 2.434244 2.396026 4.903013 3.777451 0.000000 6.008020 4.202534 2.394046 2.838808 5.618234 3.751508 3.759898 6.862133 6.111708 4.978389 5.410868 6.030970 2.450303 5.889562 4.184450 4.420137 5.018204 6.081992 2.492944 1.415467 2.782649 3.775703 2.496516 1.384135 0.000000 2.757471 6.492528 7.474341 3.068077 1.259986 3.741580 8.011245 11.598571 1.414755 4.848826 5.939534 5.181369 4.325376 10.387944 2.410790 9.136559 8.709226 10.142502 6.661586 3.895494 5.724730 1.482443 2.628016 6.301672 5.095989 0.000000 3.368737 2.652234 6.997730 6.319169 6.623053 2.158165 5.446670 8.900120 4.994578 1.094460 2.244486 2.268712 3.108167 7.455485 3.060929 6.896233 5.248316 6.757885 4.730016 4.440461 3.330865 4.387628 5.048101 5.635805 5.540734 5.379233 0.000000 4.742868 3.023867 6.128672 5.969411 7.067152 2.768874 4.908245 8.038303 5.994920 2.250526 1.093824 2.248637 3.046088 6.650868 3.810244 5.979894 5.236962 6.611300 4.176747 4.076512 3.150919 4.749484 4.883684 4.891465 4.875414 5.962885 3.133848 0.000000 5.102146 2.885457 7.174569 7.371699 8.159299 3.470274 5.291799 8.253978 6.692846 2.243759 1.092418 2.277626 3.989603 6.811174 4.603368 6.492582 5.084352 6.436445 4.882199 5.309523 3.759004 5.817995 6.175009 5.945425 6.137713 6.950519 2.515014 1.840519 0.000000 3.410661 4.647934 8.714271 7.296913 7.046245 3.480877 7.329467 10.633101 5.113980 2.263604 2.275001 1.093319 4.713264 9.178662 3.871943 8.643430 7.247978 8.715209 6.570141 5.837700 5.199701 5.181040 6.104338 7.337506 7.056598 5.827842 2.550457 3.157185 2.607050 0.000000 2.927739 4.693823 7.829643 5.883360 5.795878 2.786420 7.002752 10.400878 4.232491 2.273598 2.249480 1.093031 3.925606 8.996478 2.922671 8.205504 7.301197 8.785949 6.017139 4.728385 4.739394 3.975678 4.800836 6.471335 5.962769 4.657942 3.164967 2.525613 3.158270 1.840162 0.000000 10.048208 4.815317 4.828065 9.023072 11.452800 7.299929 2.819856 2.084858 11.073943 7.259667 6.681636 8.174996 6.284401 1.107164 8.593420 2.177904 2.767071 2.181271 4.053279 6.860931 4.950609 9.092612 8.343018 4.939941 6.253177 10.574371 7.383113 6.262796 6.374463 8.857495 8.711035 0.000000 9.169843 4.647530 2.637158 7.083497 9.812281 6.394288 2.152997 2.940836 9.856315 6.812287 6.434928 7.776643 5.123310 2.215212 7.487737 1.102255 3.304176 3.374593 2.805434 5.234157 4.066421 7.653672 6.636193 3.037961 4.314469 9.108317 7.178729 5.780037 6.532349 8.671401 8.058595 2.422524 0.000000 9.524788 4.975605 2.371595 7.248080 9.974892 6.808888 2.162665 2.593789 10.121801 7.356682 7.304977 8.559232 5.465319 2.184228 7.834731 1.106675 3.125458 2.885124 2.980870 5.487279 4.376795 7.917865 6.862863 3.104287 4.447178 9.330532 7.532718 6.827650 7.400767 9.418595 8.918349 3.066032 1.784300 0.000000 7.592106 2.573211 4.641615 7.479963 9.308378 5.134534 2.150944 4.636266 8.660175 5.159601 5.380758 6.530570 4.330049 3.392809 6.343301 3.298444 1.103654 2.218971 2.807017 5.200214 3.039996 6.982149 6.571135 4.061283 5.069809 8.348227 4.847028 5.478718 5.185117 7.087369 7.257537 3.843410 4.196110 3.717012 0.000000 7.794840 2.388000 5.008811 7.930017 9.807891 5.222811 2.160468 4.330708 9.025294 4.947849 4.648667 6.036449 4.518863 2.907958 6.576855 3.120814 1.105423 2.193661 2.991483 5.533725 3.140859 7.349332 6.967764 4.392466 5.453958 8.776397 4.818477 4.625908 4.253932 6.585417 6.775334 2.811627 3.716096 3.983283 1.785223 0.000000 10.079384 4.706304 5.878810 9.763968 11.864741 7.519414 3.341512 3.043703 11.239616 7.327420 7.070807 8.453374 6.672852 2.234781 8.826924 3.406211 2.207816 1.103431 4.643493 7.477727 5.261411 9.483092 8.943344 5.797168 7.074371 10.909148 7.080264 7.024101 6.592572 8.946566 9.209001 2.480811 4.255340 3.936101 2.764338 2.434225 0.000000 9.914882 4.810141 4.806879 8.932009 11.182805 7.337422 2.842443 2.769971 10.842673 7.479881 7.504733 8.786275 6.294034 2.188561 8.516778 2.784018 2.193430 1.106972 4.073318 6.834856 4.963341 8.954367 8.256100 4.946208 6.232321 10.350499 7.264148 7.395641 7.259995 9.396759 9.445639 3.083564 3.854665 2.821612 2.448234 3.086408 1.793134 0.000000 6.596190 5.295640 2.624607 2.474881 5.511412 4.620409 4.643098 7.424560 6.414658 5.929840 6.384215 6.900758 3.434030 6.604639 4.808914 5.077246 5.967940 6.909839 3.481359 2.158315 3.876430 4.103859 2.660683 2.163177 1.094481 5.232132 6.524169 5.800128 7.162566 7.939610 6.712206 7.021365 4.886088 4.931663 6.026576 6.469872 7.944290 6.971984 0.000000 11.653694 6.623118 4.784896 9.707545 12.391537 8.920009 3.950376 1.023881 12.405992 9.223592 9.014375 10.393881 7.675331 2.112356 10.056178 2.772045 4.108317 2.881578 5.158170 7.879817 6.421644 10.272664 9.288386 5.543454 6.901855 11.700320 9.253659 8.613525 8.858796 11.141421 10.884007 2.986279 3.373014 2.461227 4.772872 4.839352 3.439946 2.643891 7.381249 0.000000 12.140573 6.873382 5.873536 10.651919 13.261233 9.383437 4.496301 1.021689 13.069175 9.451706 8.996221 10.468606 8.257598 2.116948 10.627641 3.400635 4.372938 3.042291 5.812605 8.656700 6.922607 11.004667 10.120863 6.436283 7.814669 12.472758 9.484729 8.597806 8.677457 11.142589 11.012902 2.366777 3.782427 3.610023 5.226719 4.752375 3.132168 3.292454 8.407046 1.707864 0.000000 2.482646 7.620262 9.446362 5.207372 2.621295 4.833156 9.601553 13.268760 1.021645 5.459842 6.591867 5.421049 5.840929 11.973041 3.493930 10.850226 10.074811 11.573287 8.320128 5.780776 7.178217 3.320086 4.689620 8.190980 7.088512 2.143207 5.808205 6.877958 7.509838 5.695691 4.912474 12.085494 10.874825 11.133679 9.624171 10.001226 12.217906 11.827323 7.332401 13.419007 14.086531 0.000000 0.3982308 0.1050050 0.0865638 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 18528 NPrTT= 94988 LenC2= 15222 LenP2D= 47149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.85D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1622.35148123375 -1620.31800759593 2.033473637820 -1622.23633589443 -1.918328298499 -1622.89592918998 -0.659593295553 -1622.90015826466 -0.004229074682 -1622.92273867532 -0.022580410659 -1622.92669191324 -0.003953237921 -1622.92816551536 -0.001473602118 -1622.92834925770 -0.000183742341 -1622.92837589686 -0.000026639154 -1622.92837945323 -0.000003556370 -1622.92850225266 -0.000122799436 -1622.92850217168 0.000000080987 -1622.92850239960 -0.000000227923 -1622.92850285979 -0.000000460192 -1622.92850295403 -0.000000094243 -1622.92850295700 -0.000000002963 -1622.92850295715 -0.000000000150 -1622.92850295718 -0.000000000035 -1622.92850295714 0.000000000046 -1622.92850296 20 1.618224369410e+03 -8.912899073478e+03 3.121229962690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211959. IVT= 292834 IEndB= 292834 NGot= 2818572288 MDV= 1798995630 LenX= 1798995630 LenY= 1798905189 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72571751e+00 -3.48352465e+00 -8.58653555e-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 16 9 9 8 8 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 0.018859597 -0.085852082 -0.008443391 0.027109025 -0.035875381 -0.011857555 0.035269145 0.029576530 0.000758185 -0.012230565 0.066424893 0.008804842 -0.040172021 0.043669583 0.003906208 -0.007481714 -0.021059550 0.001862933 0.015798684 -0.006226204 -0.001188226 0.009533755 0.002941125 0.009709685 -0.026392560 0.019944734 0.001078385 -0.004319013 0.030866001 -0.020387559 0.010310171 -0.014602009 0.015611789 -0.022151673 -0.019341493 0.017700665 -0.012441620 -0.015013407 -0.003180707 0.001971722 0.001728711 -0.001504037 0.035887515 -0.003290188 0.000900436 -0.001667229 0.004938971 0.004991083 -0.001536322 -0.009105342 -0.008731202 -0.009578433 -0.004240255 -0.011911622 0.021868624 -0.011813034 -0.001069107 -0.010407710 -0.000096363 0.000243624 -0.022243636 0.037141826 0.000415047 0.001113679 0.022630155 0.001590191 -0.005264151 -0.044100414 -0.006088527 -0.054383116 -0.010517874 0.005939468 0.010556062 0.007305612 0.002160144 0.043395162 0.008759017 0.001671819 0.001344338 -0.002639832 -0.006790169 0.002793182 0.005827058 0.002210493 0.006102101 -0.000548285 -0.003571469 -0.005215007 -0.005033879 -0.003165093 -0.006375510 0.003713171 0.003020378 -0.000768178 -0.004852177 0.002717427 -0.002793804 0.000185685 0.005954377 0.007140249 0.008434672 0.004782898 -0.005393709 0.002172761 -0.006297587 -0.002631443 -0.009328354 -0.004843174 0.003274235 -0.004991643 -0.002677762 0.003469628 0.005729574 0.000703842 -0.007376235 0.003731033 0.000025216 -0.000185133 0.012805318 0.002163680 0.009300588 -0.009084425 0.002875257 -0.004088680 -0.000914241 -0.000090884 0.085852082 0.017638561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1622.98525075720 -1622.98527042257 -0.000019665367 -1622.98526989392 0.000000528644 -1622.98527052911 -0.000000635186 -1622.98527059554 -0.000000066432 -1622.98527061106 -0.000000015522 -1622.98527061399 -0.000000002925 -1622.98527061419 -0.000000000204 -1622.98527061426 -0.000000000064 -1622.98527061423 0.000000000023 -1622.98527061 10 1.616254642701e+03 -8.830348769237e+03 3.081344645363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211959. IVT= 292834 IEndB= 292834 NGot= 2818572288 MDV= 1798995630 LenX= 1798995630 LenY= 1798905189 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.159049 -24.295276 -24.282648 -18.734333 -18.727757 -14.091281 -14.047474 -14.043416 -13.989056 -10.008267 -10.007547 -10.005505 -9.999914 -9.987622 -9.987094 -9.979476 -9.977804 -9.951062 -9.947033 -9.939461 -9.934336 -9.930966 -9.930313 -9.926407 -9.922236 -9.912042 -7.758006 -5.781694 -5.777102 -5.766372 -1.123967 -1.111283 -0.949972 -0.937424 -0.922575 -0.893026 -0.862630 -0.824132 -0.816258 -0.798272 -0.746863 -0.740204 -0.711218 -0.694908 -0.682489 -0.672645 -0.625878 -0.607672 -0.600622 -0.573443 -0.569098 -0.558514 -0.548547 -0.531823 -0.511311 -0.507678 -0.495696 -0.483763 -0.481648 -0.477850 -0.461653 -0.455709 -0.445692 -0.442046 -0.433125 -0.424446 -0.405720 -0.400433 -0.398909 -0.394178 -0.390892 -0.387677 -0.386147 -0.375267 -0.369504 -0.365532 -0.361206 -0.359898 -0.352358 -0.345131 -0.340700 -0.339521 -0.334282 -0.326971 -0.322186 -0.313278 -0.307186 -0.294840 -0.293334 -0.287003 -0.269694 -0.242285 -0.211053 -0.204403 -0.200513 -0.192032 -0.185968 -0.183681 -0.083330 -0.077661 -0.069206 -0.040357 -0.011868 -0.009154 0.000387 0.044502 0.045617 0.053560 0.062115 0.066451 0.070856 0.074920 0.078902 0.081614 0.086813 0.097622 0.099020 0.108069 0.113138 0.115319 0.125691 0.135636 0.139141 0.150465 0.156410 0.159694 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1.030022 1.036756 1.055131 1.059198 1.070944 1.074794 1.100411 1.108950 1.120511 1.132027 1.144067 1.148693 1.167591 1.175132 1.181107 1.189877 1.220004 1.225568 1.230367 1.247889 1.261364 1.303130 1.306839 1.336006 1.373466 1.387400 1.479296 1.507479 1.568872 1.714108 1.735145 1.919597 2.000446 5.072087 5.110152 5.179583 7.398308 22.242195 22.431815 22.461176 22.490536 22.535827 22.555339 22.559498 22.567025 22.577208 22.592570 22.617261 22.639562 22.648557 22.680822 22.712111 22.743200 22.771426 31.432585 31.472688 31.505491 31.552255 41.571637 41.582861 52.969387 53.008406 191.651518 121.096333 37.167323 37.167636 29.117179 29.117256 22.045675 22.046085 22.046966 22.049253 15.955577 15.956887 15.953239 15.955672 15.954090 15.955056 15.954748 15.958493 15.959927 15.958589 15.957551 15.956986 15.956768 15.951951 15.951222 15.952209 15.956245 18.395633 17.456072 17.461475 17.477152 3.657145 3.663940 2.306842 2.043131 2.572536 1.809335 2.127470 1.683252 1.607718 1.682347 1.846122 1.679485 1.870885 1.943217 1.933663 1.694273 1.593955 1.792413 1.876867 1.702167 1.430922 1.618307 1.567478 1.620518 1.641625 1.935931 1.413036 1.294034 1.509870 1.335871 1.864346 1.818993 1.780313 1.609328 1.881982 1.481096 1.477560 1.520122 1.581645 2.023133 1.864927 1.540177 1.722884 1.960580 1.722344 1.397661 1.870398 1.743738 1.103266 2.311952 1.835088 1.901452 1.974737 2.174798 2.054106 1.861745 1.348336 1.512852 1.561717 1.734594 1.422378 1.749406 2.378349 1.879933 2.142720 1.705094 2.362874 1.907095 1.924405 2.463060 1.853828 1.927697 2.667684 2.115578 2.676283 1.332106 2.150156 1.924696 1.989574 1.638656 1.221727 1.218083 1.530530 1.540789 1.418528 1.610095 1.276091 1.594305 1.098528 2.038732 1.697310 1.589967 1.533793 1.730091 1.726863 1.794088 1.428419 1.579658 1.450824 1.590601 1.617071 1.414426 1.634151 1.459694 2.030347 1.658638 1.457126 1.480130 1.443221 1.435371 2.071856 1.415007 1.593535 1.822847 1.410081 1.562166 1.565981 1.444221 1.733184 1.592995 1.660080 1.899668 1.704580 1.808490 1.874195 1.694099 1.886101 1.434422 1.780405 1.475870 1.553612 1.903795 2.060573 2.179536 2.034374 1.990773 2.155988 2.089435 2.574803 2.145978 1.873884 2.260336 2.288917 2.078591 2.174584 2.049911 2.048169 2.163868 2.073484 2.147703 2.296230 2.307842 2.468733 1.975640 2.111747 2.470664 2.429603 2.378418 2.188587 2.742075 2.115576 2.073887 2.497773 2.423219 2.352733 2.126875 2.131568 1.999632 3.137008 2.266847 2.499151 2.578636 2.240815 2.459079 2.434269 2.168284 2.339247 2.342677 2.382141 2.253823 2.454196 2.607697 2.492406 2.435332 2.552892 2.652790 2.726183 2.935984 2.876920 2.859002 2.848358 2.830697 2.771503 2.892446 2.976992 3.014979 2.949262 3.120478 2.910191 2.923643 2.999605 2.960647 2.980745 2.807177 2.736336 2.987487 2.808518 2.711540 2.978900 2.857402 2.760402 2.867669 2.940586 2.766394 2.699929 2.977685 2.784142 3.147559 2.862952 3.003804 2.944552 2.860376 3.147745 2.928518 3.045161 2.975687 2.999679 3.196149 3.405090 3.239203 3.176527 3.495286 3.009609 4.069860 3.343205 4.245995 5.179200 5.219709 6.392950 6.504691 13.828401 13.869827 13.859031 29.769121 57.409727 57.412086 57.421328 57.412836 57.403601 57.401937 57.399670 57.393720 57.406001 57.381271 57.395836 57.403495 57.372389 57.397350 57.403145 57.396803 57.384241 80.074095 80.072819 80.069815 80.069275 105.843290 105.842381 135.435676 135.430855 495.273146 1.616254642701D+03 PT8447S 2017-07-15T21:54:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S F F O O 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 0.566336 -0.151491 -0.153455 -0.183257 -0.192971 -0.206160 -0.235000 -0.514374 -0.783342 -0.158893 -0.483010 -0.542202 0.136001 -0.177168 -0.430512 -0.406710 -0.387607 -0.484356 0.110190 0.263828 0.131358 0.161613 0.122838 0.269798 -0.631555 0.221952 0.286719 0.259514 0.261977 0.259984 0.263662 0.255962 0.238238 0.224073 0.226565 0.223500 0.230191 0.220434 0.307846 0.246249 0.261831 0.371405 0.00000 -14.09128 -14.04747 -14.04342 -13.98906 -10.00827 -10.00755 -10.00550 -9.99991 -9.98762 -9.98709 -9.97948 -9.97780 -9.95106 -9.94703 -9.93946 -9.93434 -9.93097 -9.93031 -9.92641 -9.92224 -9.91204 -7.75801 -5.78169 -5.77710 -5.76637 -1.12397 -1.11128 -0.94997 -0.93742 -0.92257 -0.89303 -0.86263 -0.82413 -0.81626 -0.79827 -0.74686 -0.74020 -0.71122 -0.69491 -0.68249 -0.67264 -0.62588 -0.60767 -0.60062 -0.57344 -0.56910 -0.55851 -0.54855 -0.53182 -0.51131 -0.50768 -0.49570 -0.48376 -0.48165 -0.47785 -0.46165 -0.45571 -0.44569 -0.44205 -0.43313 -0.42445 -0.40572 -0.40043 -0.39891 -0.39418 -0.39089 -0.38768 -0.38615 -0.37527 -0.36950 -0.36553 -0.36121 -0.35990 -0.35236 -0.34513 -0.34070 -0.33952 -0.33428 -0.32697 -0.32219 -0.31328 -0.30719 -0.29484 -0.29333 -0.28700 -0.26969 -0.24228 -0.21105 -0.20440 -0.20051 -0.19203 -0.18597 -0.18368 -0.08333 -0.07766 -0.06921 -0.04036 -0.01187 -0.00915 0.00039 0.04450 0.04562 0.05356 0.06212 0.06645 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74113 1.22720 0.97959 1.00563 1.11849 0.80006 1.78897 1.79325 1.80999 0.21245 0.21153 0.20901 0.57510 0.63676 0.84858 0.32658 0.39882 0.85321 1.13097 0.86133 1.02269 0.92834 1.40698 1.15183 1.36094 0.47925 0.37671 0.48549 1.13098 0.86133 1.02460 0.92284 1.27095 1.25440 1.39219 0.41962 0.42010 0.50157 1.13254 0.85914 0.97674 0.86597 1.31413 1.03848 1.00938 0.43685 0.23593 0.34864 1.13255 0.85911 0.97925 0.86105 1.20258 1.08080 1.08097 0.36040 0.27961 0.38232 1.15909 0.83111 0.81454 0.73057 0.95697 0.96544 1.18005 0.05553 0.09817 0.39254 1.15911 0.83115 0.80788 0.72073 0.93156 1.06745 1.08531 0.07090 0.23883 0.27675 1.15923 0.83125 0.82751 0.75148 0.91910 0.98747 1.19076 0.17283 0.22411 0.51615 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0.92935 0.69225 0.90047 0.01944 0.02290 0.19572 1.17421 0.81388 0.73904 0.49125 0.90469 0.88326 0.86486 -0.00356 -0.33557 0.17551 1.17449 0.81373 0.77938 0.31752 0.91102 0.85290 0.75131 0.07514 0.08684 0.16103 1.17443 0.81383 0.76787 0.35328 0.83744 0.78639 0.88755 -0.02365 -0.04249 0.18580 1.17429 0.81397 0.74619 0.60662 0.90453 0.95746 0.78526 0.22446 0.21650 0.21518 1.17454 0.81393 0.78947 0.20389 0.89783 0.82256 0.76922 0.14259 0.03017 0.15069 0.51480 0.19759 0.51001 0.24008 0.51249 0.22965 0.51185 0.23190 0.50928 0.22476 0.51874 0.24260 0.51478 0.23384 0.51291 0.26003 0.51513 0.24706 0.51503 0.25404 0.51328 0.25711 0.51252 0.27189 0.50013 0.18987 0.50041 0.23516 0.50152 0.21879 0.48141 0.17096 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 S F F O O 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 0.463645 -0.204540 -0.198592 -0.217818 -0.218646 -0.184026 -0.189665 -0.579876 -0.725840 -0.181088 -0.469329 -0.509226 0.147914 -0.147344 -0.424082 -0.371540 -0.361115 -0.468058 0.126544 0.258542 0.114477 0.292440 0.076651 0.259551 -0.644468 0.205104 0.287608 0.249910 0.257856 0.256254 0.265962 0.238662 0.251383 0.227057 0.237810 0.230926 0.229613 0.215593 0.310003 0.264428 0.279695 0.347623 0.00000 2.78087177e+00 -3.79610891e+00 -1.04090445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0683 -9.6487 -2.6457 12.2498 -140.9369 -165.1934 -157.6376 24.9002 -2.0241 -5.3051 13.6524 -10.6041 -3.0483 24.9002 -2.0241 -5.3051 273.7427 -22.5798 3.4394 69.2921 -147.1772 -89.0917 13.2055 15.1733 -17.7452 -8.8696 -10034.1939 -2873.4392 -557.4689 293.1586 -212.7109 -56.4353 -193.4507 -117.2754 -189.8270 -2674.3928 -2122.4144 -590.8294 -178.4397 -14.5335 -93.1312 0 -1622.9852706 3.958E-9 3.472E-5 10.1501941,-7.8838523,-2.2663418,18.5126801,-1.5048803,-3.9441953 C01 [X(C17H16F2N4O2S1)] 2.7808718 -3.7961089 -1.0409045 @ 0.000065806 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AuxInfo=1/0/N:11,12,18,17,25,16,14,10,20,24,22,21,13,19,23,26,15,3,2,8,9,7,6,4,5,1/E:(1,2)/CRV:5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:42SFFO1O1NNNNCCCC3CC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s10;s10s11;s6;s8;s1s6;s7s14;s7;s14s17;s7;s13;s2s13s19;s15;s4s20s22;s3s19;s20s24;s5s9s22;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s18;s18;s25;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000131923 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H16F2N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2693063999997 0 1 AuxInfo=1/0/N:11,12,18,17,25,16,14,10,20,24,22,21,13,19,23,26,15,3,2,8,9,7,6,4,5,1/E:(1,2)/CRV:5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:42SFFO1O1NNNNCCCC3CC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s10;s10s11;s6;s8;s1s6;s7s14;s7;s14s17;s7;s13;s2s13s19;s15;s4s20s22;s3s19;s20s24;s5s9s22;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s18;s18;s25;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13569.inp" -scrdir="/scratch/" chk=000131923-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131923 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000058 0.083444 0.024820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.581987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2509.7642261136 300 700 300 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2693063999997 AuxInfo=1/0/N:11,12,18,17,25,16,14,10,20,24,22,21,13,19,23,26,15,3,2,8,9,7,6,4,5,1/E:(1,2)/CRV:5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:42SFFO1O1NNNNCCCC3CC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s10;s10s11;s6;s8;s1s6;s7s14;s7;s14s17;s7;s13;s2s13s19;s15;s4s20s22;s3s19;s20s24;s5s9s22;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s18;s18;s25;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413585 0.000000 8.194363 4.869838 0.000000 5.133592 6.123658 5.046024 0.000000 3.945974 7.589259 7.957536 3.103211 0.000000 2.791369 2.871985 5.655946 4.208172 4.915035 0.000000 7.734442 2.837052 2.865434 6.506400 8.856192 4.981462 0.000000 11.405308 6.255281 4.871568 9.697776 12.348800 8.638707 3.685652 0.000000 1.806454 6.652605 8.459146 4.418543 2.329720 3.849467 8.585122 12.249754 0.000000 3.057842 2.685356 6.589851 5.645625 6.085003 1.467017 5.314327 8.828638 4.590612 0.000000 4.263959 2.853363 6.732962 6.387169 7.129743 2.586445 5.248220 8.467712 5.749295 1.527314 0.000000 3.119336 3.991389 7.724396 6.334793 6.394070 2.593839 6.528785 9.902366 4.701906 1.544746 1.529408 0.000000 4.097485 2.438663 4.227574 3.721500 5.314982 1.429596 3.796863 7.448234 4.821099 2.548846 3.230019 3.757592 0.000000 10.029283 4.815694 4.250246 8.715009 11.213299 7.270791 2.397263 1.462318 10.956554 7.389833 7.030734 8.463760 6.148355 0.000000 1.828091 4.224528 6.388559 3.657277 3.632717 1.384065 6.168720 9.837365 2.490824 2.464110 3.642546 3.102210 2.400207 8.512779 0.000000 9.082732 4.277686 2.716490 7.257125 9.881088 6.308150 1.490329 2.484416 9.829457 6.690934 6.471076 7.807971 5.042739 1.549647 7.442876 0.000000 8.011783 2.700003 4.301784 7.615665 9.660352 5.387526 1.499644 3.794277 9.084225 5.384662 5.315585 6.626339 4.476307 2.433146 6.666567 2.467388 0.000000 9.545348 4.232359 4.796292 8.813527 11.039325 6.907919 2.383815 2.596506 10.578879 6.913068 6.751430 8.113991 5.922782 1.561223 8.170214 2.417130 1.540055 0.000000 6.578532 2.425482 2.449201 5.155083 7.486646 3.833742 1.384942 4.956259 7.300137 4.440092 4.568386 5.674667 2.524947 3.732582 4.919668 2.538810 2.556995 3.721506 0.000000 4.595284 3.737409 3.706169 2.416786 4.619379 2.465766 4.298260 7.758755 4.782050 3.819522 4.462197 4.832282 1.431809 6.614267 2.770213 5.280631 5.295893 6.592374 2.913866 0.000000 5.259720 1.420741 3.700877 4.858819 6.701089 2.499783 2.482452 6.152022 6.165633 3.024407 3.342788 4.329006 1.417094 4.805876 3.712697 3.839371 3.071330 4.524526 1.430386 2.443793 0.000000 2.708716 5.114527 6.142905 2.429740 2.496075 2.470101 6.548089 10.140031 2.345276 3.773974 4.812629 4.363232 2.860092 8.917509 1.389037 7.678099 7.278401 8.706844 5.196856 2.476671 4.266357 0.000000 4.107869 4.998782 4.884502 1.271710 3.176551 2.939815 5.783661 9.206884 3.763868 4.385041 5.200497 5.149633 2.568358 8.094879 2.475201 6.730374 6.750931 8.061078 4.401166 1.492432 3.834819 1.468894 0.000000 6.814175 3.695682 1.414260 4.222041 6.924300 4.242516 2.482542 5.484452 7.186542 5.197397 5.430671 6.350200 2.814099 4.518362 5.019993 3.042841 3.852876 4.777297 1.439086 2.434244 2.396026 4.903014 3.777451 0.000000 6.008019 4.202534 2.394046 2.838808 5.618234 3.751507 3.759897 6.862133 6.111707 4.978388 5.410868 6.030969 2.450302 5.889562 4.184450 4.420137 5.018204 6.081992 2.492944 1.415466 2.782649 3.775703 2.496516 1.384135 0.000000 2.757471 6.492528 7.474341 3.068077 1.259986 3.741580 8.011245 11.598572 1.414754 4.848825 5.939534 5.181369 4.325377 10.387945 2.410790 9.136560 8.709226 10.142503 6.661586 3.895494 5.724731 1.482443 2.628016 6.301672 5.095989 0.000000 3.368737 2.652234 6.997731 6.319168 6.623053 2.158165 5.446669 8.900120 4.994578 1.094461 2.244487 2.268712 3.108167 7.455485 3.060928 6.896233 5.248316 6.757885 4.730016 4.440462 3.330865 4.387628 5.048102 5.635805 5.540733 5.379233 0.000000 4.742868 3.023867 6.128673 5.969411 7.067152 2.768875 4.908245 8.038304 5.994920 2.250525 1.093823 2.248636 3.046088 6.650868 3.810244 5.979894 5.236963 6.611301 4.176747 4.076513 3.150920 4.749485 4.883685 4.891465 4.875414 5.962885 3.133849 0.000000 5.102146 2.885457 7.174569 7.371699 8.159300 3.470275 5.291798 8.253977 6.692847 2.243760 1.092418 2.277626 3.989604 6.811173 4.603368 6.492582 5.084352 6.436445 4.882198 5.309524 3.759004 5.817996 6.175010 5.945426 6.137713 6.950519 2.515015 1.840519 0.000000 3.410661 4.647934 8.714271 7.296912 7.046245 3.480877 7.329467 10.633101 5.113980 2.263604 2.275000 1.093318 4.713264 9.178661 3.871943 8.643430 7.247978 8.715209 6.570140 5.837700 5.199701 5.181040 6.104338 7.337506 7.056598 5.827841 2.550457 3.157184 2.607050 0.000000 2.927739 4.693823 7.829644 5.883360 5.795878 2.786421 7.002752 10.400878 4.232491 2.273598 2.249481 1.093031 3.925606 8.996478 2.922671 8.205504 7.301197 8.785950 6.017138 4.728385 4.739394 3.975679 4.800836 6.471335 5.962769 4.657942 3.164967 2.525613 3.158270 1.840161 0.000000 10.048208 4.815317 4.828065 9.023072 11.452800 7.299928 2.819856 2.084858 11.073943 7.259666 6.681636 8.174996 6.284400 1.107163 8.593420 2.177903 2.767071 2.181270 4.053278 6.860931 4.950609 9.092612 8.343018 4.939941 6.253177 10.574371 7.383113 6.262796 6.374462 8.857495 8.711035 0.000000 9.169843 4.647530 2.637158 7.083497 9.812281 6.394288 2.152997 2.940836 9.856315 6.812287 6.434929 7.776643 5.123309 2.215213 7.487737 1.102255 3.304176 3.374592 2.805434 5.234157 4.066420 7.653672 6.636193 3.037961 4.314470 9.108317 7.178729 5.780038 6.532349 8.671400 8.058596 2.422523 0.000000 9.524788 4.975605 2.371595 7.248080 9.974892 6.808887 2.162665 2.593789 10.121800 7.356681 7.304977 8.559232 5.465318 2.184228 7.834731 1.106675 3.125458 2.885124 2.980871 5.487279 4.376795 7.917865 6.862863 3.104286 4.447178 9.330532 7.532718 6.827650 7.400767 9.418595 8.918349 3.066032 1.784299 0.000000 7.592105 2.573210 4.641616 7.479963 9.308378 5.134533 2.150944 4.636266 8.660175 5.159601 5.380758 6.530569 4.330049 3.392808 6.343301 3.298443 1.103653 2.218972 2.807017 5.200214 3.039996 6.982149 6.571135 4.061283 5.069809 8.348227 4.847028 5.478718 5.185116 7.087369 7.257536 3.843410 4.196110 3.717012 0.000000 7.794840 2.388001 5.008812 7.930018 9.807891 5.222811 2.160468 4.330708 9.025294 4.947849 4.648667 6.036449 4.518863 2.907958 6.576855 3.120813 1.105424 2.193661 2.991483 5.533725 3.140859 7.349332 6.967765 4.392466 5.453958 8.776397 4.818478 4.625908 4.253931 6.585417 6.775334 2.811627 3.716096 3.983283 1.785222 0.000000 10.079384 4.706304 5.878811 9.763968 11.864741 7.519414 3.341513 3.043704 11.239616 7.327420 7.070807 8.453374 6.672852 2.234781 8.826924 3.406212 2.207817 1.103431 4.643494 7.477728 5.261411 9.483093 8.943345 5.797169 7.074371 10.909149 7.080264 7.024102 6.592572 8.946566 9.209002 2.480811 4.255340 3.936102 2.764338 2.434225 0.000000 9.914882 4.810141 4.806880 8.932009 11.182806 7.337421 2.842443 2.769970 10.842673 7.479881 7.504733 8.786275 6.294034 2.188560 8.516778 2.784018 2.193429 1.106972 4.073319 6.834857 4.963341 8.954368 8.256100 4.946208 6.232321 10.350499 7.264148 7.395641 7.259995 9.396759 9.445639 3.083563 3.854664 2.821612 2.448235 3.086408 1.793134 0.000000 6.596190 5.295640 2.624607 2.474881 5.511412 4.620409 4.643098 7.424559 6.414658 5.929840 6.384216 6.900758 3.434030 6.604639 4.808915 5.077246 5.967940 6.909840 3.481359 2.158315 3.876431 4.103859 2.660684 2.163177 1.094482 5.232133 6.524169 5.800129 7.162567 7.939610 6.712207 7.021365 4.886088 4.931663 6.026576 6.469873 7.944291 6.971984 0.000000 11.653693 6.623118 4.784896 9.707545 12.391537 8.920009 3.950376 1.023881 12.405992 9.223591 9.014375 10.393880 7.675330 2.112356 10.056177 2.772045 4.108317 2.881578 5.158170 7.879817 6.421643 10.272664 9.288386 5.543454 6.901855 11.700320 9.253658 8.613526 8.858796 11.141421 10.884007 2.986278 3.373013 2.461227 4.772872 4.839352 3.439946 2.643890 7.381249 0.000000 12.140573 6.873381 5.873537 10.651919 13.261233 9.383436 4.496301 1.021689 13.069175 9.451706 8.996221 10.468605 8.257597 2.116948 10.627640 3.400635 4.372938 3.042290 5.812605 8.656700 6.922606 11.004667 10.120863 6.436282 7.814669 12.472758 9.484728 8.597806 8.677457 11.142589 11.012903 2.366777 3.782427 3.610023 5.226719 4.752374 3.132168 3.292454 8.407046 1.707864 0.000000 2.482646 7.620262 9.446362 5.207371 2.621295 4.833156 9.601553 13.268759 1.021645 5.459842 6.591867 5.421049 5.840929 11.973041 3.493931 10.850226 10.074811 11.573288 8.320128 5.780776 7.178218 3.320086 4.689620 8.190980 7.088511 2.143207 5.808206 6.877958 7.509838 5.695691 4.912473 12.085494 10.874825 11.133679 9.624171 10.001226 12.217906 11.827323 7.332402 13.419007 14.086531 0.000000 C17H16F2N4O2S 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 0 362.2693063999997 AuxInfo=1/0/N:11,12,18,17,25,16,14,10,20,24,22,21,13,19,23,26,15,3,2,8,9,7,6,4,5,1/E:(1,2)/CRV:5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:42SFFO1O1NNNNCCCC3CC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6;s10;s10s11;s6;s8;s1s6;s7s14;s7;s14s17;s7;s13;s2s13s19;s15;s4s20s22;s3s19;s20s24;s5s9s22;s10;s11;s11;s12;s12;s14;s16;s16;s17;s17;s18;s18;s25;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3982308 0.1050050 0.0865638 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= 18528 NPrTT= 94988 LenC2= 15222 LenP2D= 47149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.85D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1622.43171531672 -1620.25074685652 2.180968460199 -1622.12447658559 -1.873729729070 -1622.94040328207 -0.815926696480 -1622.89282262423 0.047580657834 -1622.92519539313 -0.032372768893 -1622.98162598451 -0.056430591380 -1622.98479916454 -0.003173180039 -1622.98501801527 -0.000218850721 -1622.98506414453 -0.000046129267 -1622.98506840121 -0.000004256675 -1622.98514734706 -0.000078945853 -1622.98514777715 -0.000000430091 -1622.98514765422 0.000000122927 -1622.98514821037 -0.000000556144 -1622.98514823594 -0.000000025570 -1622.98514823814 -0.000000002203 -1622.98514823824 -0.000000000104 -1622.98514823840 -0.000000000158 -1622.98514823837 0.000000000035 -1622.98514824 20 1.616255245574e+03 -8.830349856707e+03 3.081345236781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212451. IVT= 293326 IEndB= 293326 NGot= 2818572288 MDV= 1798995138 LenX= 1798995138 LenY= 1798904697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032931753. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 9.93D+02 1.86D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 5.44D+02 3.14D+00. 126 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.58D+00 1.28D-01. 126 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 3.47D-03 7.88D-03. 103 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.02D-06 8.33D-05. 21 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.15D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.48D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.516 -13.156 260.318 7.259 8.484 127.768 685.814 -65.835 666.213 12.740 49.860 215.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4244.700S 2017-07-15T22:03:43.000+02:00 -88.15904 -24.29528 -24.28264 -18.73433 -18.72776 -14.09128 -14.04747 -14.04340 -13.98905 -10.00825 -10.00755 -10.00551 -9.99991 -9.98761 -9.98708 -9.97948 -9.97779 -9.95105 -9.94703 -9.93945 -9.93433 -9.93096 -9.93031 -9.92641 -9.92223 -9.91203 -7.75800 -5.78169 -5.77709 -5.76636 -1.12397 -1.11128 -0.94997 -0.93742 -0.92257 -0.89302 -0.86263 -0.82413 -0.81625 -0.79827 -0.74686 -0.74020 -0.71122 -0.69490 -0.68249 -0.67264 -0.62588 -0.60767 -0.60062 -0.57344 -0.56909 -0.55851 -0.54854 -0.53182 -0.51131 -0.50768 -0.49569 -0.48376 -0.48164 -0.47785 -0.46165 -0.45571 -0.44569 -0.44204 -0.43312 -0.42444 -0.40572 -0.40043 -0.39891 -0.39418 -0.39089 -0.38767 -0.38614 -0.37527 -0.36950 -0.36553 -0.36120 -0.35990 -0.35236 -0.34513 -0.34070 -0.33952 -0.33428 -0.32697 -0.32219 -0.31327 -0.30718 -0.29484 -0.29333 -0.28700 -0.26969 -0.24228 -0.21105 -0.20440 -0.20051 -0.19203 -0.18597 -0.18368 -0.08333 -0.07766 -0.06920 -0.04035 -0.01185 -0.00915 0.00040 0.04451 0.04562 0.05355 0.06212 0.06646 0.07086 0.07492 0.07890 0.08162 0.08681 0.09762 0.09902 0.10807 0.11314 0.11532 0.12570 0.13564 0.13915 0.15047 0.15641 0.15971 0.16728 0.17392 0.17866 0.18329 0.18641 0.19269 0.19799 0.19947 0.20456 0.21291 0.22030 0.22309 0.22857 0.23952 0.24008 0.24540 0.24934 0.25193 0.25363 0.25980 0.26875 0.26942 0.27227 0.27738 0.28689 0.28824 0.29389 0.29875 0.30049 0.30967 0.31291 0.32093 0.32645 0.33092 0.33523 0.34549 0.35002 0.35087 0.36067 0.36536 0.36943 0.37798 0.38009 0.38902 0.39203 0.39421 0.39840 0.40626 0.41445 0.41808 0.42585 0.43023 0.43440 0.43892 0.45225 0.46220 0.46986 0.47513 0.47791 0.48722 0.49597 0.50109 0.50708 0.51291 0.51940 0.52159 0.53895 0.54565 0.55922 0.56230 0.56906 0.58021 0.59194 0.60121 0.61706 0.62392 0.63102 0.64606 0.65494 0.69333 0.71797 0.72515 0.74531 0.75891 0.77886 0.79158 0.79841 0.80272 0.81960 0.83202 0.83825 0.84235 0.85704 0.85857 0.86241 0.87645 0.88689 0.90387 0.91468 0.92699 0.93963 0.94507 0.95120 0.95809 0.95935 0.97116 0.98900 1.00022 1.01318 1.01862 1.02727 1.03000 1.03678 1.05514 1.05921 1.07087 1.07482 1.10043 1.10895 1.12052 1.13203 1.14409 1.14869 1.16766 1.17516 1.18112 1.18994 1.22000 1.22559 1.23043 1.24789 1.26138 1.30314 1.30687 1.33597 1.37347 1.38743 1.47932 1.50749 1.56891 1.71410 1.73517 1.91959 2.00042 5.07209 5.11016 5.17959 7.39831 22.24220 22.43182 22.46118 22.49054 22.53583 22.55534 22.55951 22.56703 22.57721 22.59258 22.61727 22.63957 22.64857 22.68083 22.71212 22.74319 22.77143 31.43258 31.47269 31.50549 31.55227 41.57164 41.58286 52.96938 53.00840 191.65153 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 S F F O O 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 0.463603 -0.204587 -0.198609 -0.217848 -0.218644 -0.183973 -0.189643 -0.579922 -0.725877 -0.181249 -0.469264 -0.509138 0.147867 -0.147071 -0.424157 -0.371883 -0.360948 -0.467945 0.126634 0.258584 0.114647 0.292496 0.076636 0.259562 -0.644307 0.205076 0.287702 0.249821 0.257858 0.256240 0.265917 0.238584 0.251399 0.227086 0.237736 0.230853 0.229566 0.215526 0.309946 0.264414 0.279691 0.347623 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 S F F O O N N N N C C C C C C C C C C C C C C C C C 0.463603 -0.204587 -0.198609 -0.217848 -0.218644 -0.183973 -0.189643 -0.035817 -0.378254 0.106453 0.038416 0.013019 0.147867 0.091513 -0.424157 0.106602 0.107641 -0.022854 0.126634 0.258584 0.114647 0.292496 0.076636 0.259562 -0.334361 0.205076 0.00000 2.54017817e+00 -4.07186186e+00 -4.39870603e-01 3.95515753e+02 -1.31557540e+01 2.60317612e+02 7.25927151e+00 8.48438883e+00 1.27767687e+02 -14.9960 -6.1747 -4.7158 -0.0013 -0.0013 -0.0009 17.6775 30.4091 49.1669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5181 29.7659 49.1305 52.9509 67.9545 80.4198 104.6343 120.4787 123.3051 156.7156 167.5380 177.5053 181.5992 190.5724 193.2490 209.8483 230.2266 244.2786 259.2514 273.6994 294.2552 308.7522 331.4761 354.6878 361.8536 378.8214 387.0241 396.8046 402.7962 457.0729 462.3121 475.1289 503.0212 515.3236 524.2663 531.2253 535.3984 557.6709 581.3502 594.5232 617.1142 649.8937 685.8603 715.8289 721.3091 747.7784 756.6974 771.7684 794.0193 813.9895 830.8750 834.2063 849.8124 880.6782 901.6656 912.7332 935.8226 939.7355 950.1709 972.2853 994.7168 1012.2649 1016.7373 1059.5670 1073.4123 1074.7403 1102.5471 1104.6727 1114.5366 1136.8837 1144.0112 1148.5296 1157.4010 1167.9245 1172.0464 1192.2258 1209.6123 1227.4523 1246.8576 1257.8060 1262.0208 1280.0615 1291.4753 1303.2565 1313.1993 1332.3537 1343.7289 1351.8753 1374.8518 1388.9278 1390.6605 1438.6639 1458.8366 1460.6932 1463.1683 1481.2529 1487.4305 1494.7907 1530.1008 1544.2808 1580.7547 1625.8307 1637.3699 1642.0043 2989.8251 2995.5108 2997.1102 3009.2004 3058.2335 3073.6551 3083.4615 3107.8312 3114.8708 3127.7188 3165.4099 3208.7956 3226.1030 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