Gaussian 09 GINC-KIMIK2035 CBGUSER 000269900 EM64L-G09RevD.01 17-Mar-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 423.1671095999998 0 1 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23382.inp" -scrdir="/scratch/" chk=000269900.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 000269900 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 19 19 19 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 26 26 26 27 27 27 28 29 29 29 30 30 30 25 25 25 18 19 15 22 17 23 19 24 20 28 21 22 23 24 28 16 21 38 16 17 31 19 32 18 33 20 34 35 36 37 25 26 27 29 39 40 41 42 43 44 30 45 46 47 48 49 50 1.3387 1.3341 1.3407 1.4512 1.4437 1.4556 1.3896 1.4455 1.4015 1.4296 1.4062 1.4517 1.3889 1.2094 1.2052 1.2037 1.2015 1.205 1.4773 1.3855 1.0253 1.5531 1.545 1.116 1.5515 1.13 1.5445 1.1183 1.5296 1.1154 1.1102 1.1114 1.1058 1.5611 1.4852 1.4806 1.4814 1.1027 1.103 1.1029 1.1008 1.101 1.1105 1.4868 1.1038 1.1021 1.1055 1.1032 1.1015 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 18 15 17 19 20 16 16 21 5 5 5 16 16 17 14 14 14 15 15 19 6 6 6 15 15 18 4 4 4 17 17 20 4 4 4 7 7 16 8 8 8 18 18 36 9 9 14 5 5 10 6 6 11 7 7 12 1 1 1 2 2 3 22 22 22 39 39 40 23 23 23 42 42 43 8 8 13 24 24 24 45 45 46 28 28 28 48 48 49 4 5 6 7 8 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 19 22 23 24 28 21 38 38 16 17 31 17 31 31 15 19 32 19 32 32 15 18 33 18 33 33 17 20 34 20 34 34 7 16 35 16 35 35 18 36 37 36 37 37 14 25 25 10 26 26 11 27 27 12 29 29 2 3 21 3 21 21 39 40 41 40 41 41 42 43 44 43 44 44 13 30 30 45 46 47 46 47 47 48 49 50 49 50 50 113.2717 119.0618 117.2582 118.367 118.0461 119.5595 115.3421 122.8781 102.1498 109.4525 109.409 111.7622 112.5391 111.1252 109.4095 110.7984 110.1586 108.1544 108.7269 109.542 108.1917 105.126 109.6544 111.8058 109.7268 112.1588 106.6061 104.0773 109.7977 113.255 111.3353 111.3684 101.9623 109.8611 110.8159 106.9705 112.5134 113.9921 106.5346 110.5673 103.8104 111.9548 112.3648 111.1975 124.5583 120.5531 114.838 121.9021 107.9407 130.1539 120.3488 108.1679 131.4832 120.773 107.7007 131.5025 105.1485 104.7892 114.9229 104.992 111.9768 114.0682 110.7714 110.7946 112.8282 107.1389 107.3453 107.7165 112.8657 111.4648 109.2828 108.674 106.7325 107.5814 121.8104 108.1774 129.9992 112.7382 111.2743 110.4075 108.1871 106.6843 107.2935 110.4264 110.902 112.6151 107.1646 107.407 108.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 18 22 22 22 15 15 23 23 23 17 17 24 24 24 19 19 28 28 28 20 20 21 21 21 38 38 38 16 16 38 38 5 5 5 17 17 17 31 31 31 5 5 5 16 16 16 31 31 31 14 14 14 15 15 15 32 32 32 6 6 6 15 15 15 33 33 33 4 4 4 17 17 17 34 34 34 9 9 9 14 14 14 5 5 5 10 10 10 6 6 6 11 11 11 7 7 7 12 12 12 8 8 8 13 13 13 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 18 18 18 19 19 19 15 15 15 22 22 17 17 17 23 23 19 19 19 24 24 20 20 20 28 28 16 16 16 16 16 16 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 17 20 34 7 16 35 16 17 31 10 26 15 18 33 11 27 4 16 35 12 29 18 36 37 13 30 15 19 32 15 19 32 9 25 9 25 14 19 32 14 19 32 14 19 32 6 18 33 6 18 33 6 18 33 4 7 35 4 7 35 4 7 35 4 20 34 4 20 34 4 20 34 8 36 37 8 36 37 8 36 37 1 2 3 1 2 3 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 -64.7411 175.2887 55.9803 -179.8921 66.9192 -59.9398 -148.6324 92.7966 -29.1882 1.8865 -178.7141 -87.6828 152.7221 31.9634 -11.3387 168.5595 88.7331 -155.9421 -30.0201 10.6963 -170.8844 111.9168 -9.95 -129.2862 6.4459 -174.7416 -107.1732 133.6693 12.2966 89.264 -29.8935 -151.2663 8.226 -174.3569 170.4975 -12.0854 172.6479 -66.5728 52.2995 -70.4323 50.347 169.2194 55.4295 176.2088 -64.9189 -54.9497 60.3477 -174.5504 -167.366 -52.0686 73.0334 65.9996 -178.703 -53.6011 63.6302 -46.2859 -171.3163 -56.2807 -166.1968 68.7728 -174.6346 75.4493 -49.581 173.1523 -72.9928 53.4211 55.9926 169.8476 -63.7386 -67.751 46.1039 172.5178 -98.9937 21.9894 147.9641 145.6368 -93.3801 32.5946 19.2405 140.2236 -93.8017 120.6104 0.7258 -118.3369 -56.9195 -176.8042 64.1331 114.7283 -126.5095 -5.6437 -65.9387 52.8234 173.6892 33.8238 156.4533 -84.7681 -146.2934 -23.6639 95.1147 -16.5877 -138.3471 102.6253 161.5987 39.8394 -79.1882 110.7972 -130.561 -9.2663 -70.5202 48.1216 169.4163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19812 LenP2D= 59318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.40D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00072 0.00093 0.00101 0.00229 0.00312 0.00526 0.00592 0.00667 0.01021 0.01035 0.01170 0.01269 0.01358 0.01419 0.01671 0.01771 0.02107 0.02187 0.02851 0.02995 0.03176 0.03527 0.03900 0.03956 0.04119 0.04182 0.04640 0.04785 0.04805 0.04978 0.05171 0.05490 0.05745 0.05788 0.05993 0.06091 0.06822 0.07111 0.07310 0.07387 0.07399 0.07424 0.07538 0.07655 0.07692 0.07891 0.08067 0.08284 0.09272 0.09912 0.10126 0.10994 0.11223 0.11454 0.12777 0.13451 0.15227 0.15765 0.15842 0.15987 0.15995 0.16003 0.16005 0.16017 0.16027 0.16307 0.16430 0.16517 0.16655 0.16867 0.17629 0.18942 0.19374 0.19479 0.21498 0.21874 0.22758 0.23690 0.24307 0.24817 0.24922 0.24964 0.24995 0.25006 0.25021 0.25026 0.25204 0.25304 0.25610 0.25732 0.25887 0.26198 0.26627 0.27024 0.27793 0.28183 0.29629 0.30510 0.31403 0.31732 0.31959 0.32024 0.32089 0.32480 0.32614 0.32725 0.33083 0.33116 0.33247 0.33317 0.33335 0.33362 0.33402 0.33458 0.33487 0.33518 0.33575 0.33614 0.33854 0.34098 0.34317 0.34524 0.34792 0.35063 0.37522 0.38007 0.38348 0.38967 0.40586 0.43502 0.43952 0.44684 0.45828 0.46565 0.47468 0.48569 0.53290 0.57524 0.92553 1.00595 1.02112 1.02885 1.03685 RFO step: Lambda=-2.54894257D-08. 1 2 3 0.00121449 0.00000215 0.00000000 0.00000207 0.00000001 0.00000001 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 R50 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 A84 A85 A86 A87 A88 A89 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 2.69595 2.64754 2.65600 2.80942 2.77508 2.81239 2.67184 2.79311 2.68810 2.73929 2.70031 2.79685 2.67216 2.37909 2.35555 2.35542 2.35107 2.35724 2.77432 2.58867 1.93771 2.94310 2.92810 2.08505 2.90559 2.08677 2.91238 2.09252 2.88271 2.09559 2.09137 2.08824 2.08047 2.93635 2.85316 2.84372 2.84670 2.08789 2.07730 2.08315 2.08102 2.07870 2.08983 2.85324 2.08258 2.07752 2.08859 2.09040 2.07845 2.08174 1.92683 2.05069 2.01335 2.02353 2.04007 2.09860 2.06361 2.11610 1.82376 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0.00009 0.00009 0.00009 -0.00020 -0.00027 -0.00020 0.00012 0.00020 -0.00022 -0.00019 -0.00019 0.00028 0.00029 -0.00108 -0.00104 -0.00104 -0.00090 -0.00086 -0.00086 0.00011 0.00002 -0.00008 -0.00017 0.00011 0.00010 0.00008 0.00011 0.00010 0.00009 0.00011 0.00010 0.00009 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00015 -0.00015 -0.00022 -0.00013 -0.00013 -0.00020 -0.00014 -0.00014 -0.00020 -0.00009 -0.00004 -0.00005 -0.00008 -0.00003 -0.00004 -0.00007 -0.00002 -0.00003 0.00018 0.00014 0.00018 0.00014 0.00009 0.00014 0.00014 0.00010 0.00014 -0.00025 -0.00025 -0.00023 -0.00016 -0.00016 -0.00014 -0.00054 -0.00042 -0.00055 -0.00062 -0.00050 -0.00063 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00135 0.00127 0.00140 0.00144 0.00136 0.00149 0.00018 0.00017 0.00018 0.00018 0.00017 0.00019 -0.00005 -0.00007 0.00008 -0.00021 0.00019 0.00003 -0.00005 0.00002 0.00001 -0.00013 -0.00001 -0.00011 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00004 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2.77527 2.81242 2.67179 2.79312 2.68812 2.73916 2.70030 2.79674 2.67208 2.37908 2.35557 2.35541 2.35108 2.35725 2.77428 2.58869 1.93772 2.94314 2.92805 2.08505 2.90557 2.08676 2.91245 2.09253 2.88275 2.09560 2.09137 2.08823 2.08048 2.93636 2.85315 2.84371 2.84669 2.08789 2.07730 2.08316 2.08102 2.07870 2.08983 2.85324 2.08252 2.07754 2.08863 2.09040 2.07845 2.08175 1.92685 2.05068 2.01336 2.02352 2.04015 2.09866 2.06358 2.11607 1.82374 1.91380 1.90795 1.94686 1.93773 1.93063 1.93685 1.91630 1.89700 1.88788 1.88662 1.93931 1.91422 1.87975 1.90790 1.93990 1.88625 1.93576 1.86581 1.86041 1.90967 1.99782 1.91735 1.91014 1.85156 1.89807 1.91972 1.90180 1.94244 1.94729 1.87716 1.91398 1.85903 1.94384 1.92616 1.94062 2.19585 2.09898 1.98832 2.14790 1.91714 2.21813 2.12885 1.92668 2.22742 2.13739 1.91249 2.23326 1.86766 1.86345 1.96352 1.87961 1.94653 1.93843 1.91356 1.91384 1.93219 1.90590 1.87511 1.92273 1.94381 1.91959 1.88176 1.93238 1.88680 1.89793 2.15095 1.91352 2.21863 1.93306 1.91895 1.90465 1.92941 1.87395 1.90292 1.89423 1.91995 1.93632 1.90273 1.88003 1.92953 -1.15716 2.98214 0.91830 -3.03058 1.20933 -0.92796 -2.54365 1.65079 -0.46848 0.00401 -3.13222 -1.48508 2.68475 0.58008 -0.11324 3.00671 1.35555 -2.88686 -0.73227 0.11056 -3.02175 1.79876 -0.31766 -2.41933 0.20161 -2.92707 -1.55758 2.63943 0.51483 1.68872 -0.39746 -2.52207 0.06435 -3.06929 3.09805 -0.03560 3.02549 -1.15460 0.94684 -1.19133 0.91177 3.01320 0.97063 3.07373 -1.10803 -0.97639 1.10028 -3.05493 -2.98804 -0.91137 1.21661 1.12919 -3.07734 -0.94935 1.07172 -0.93923 -3.09093 -1.04416 -3.05511 1.07637 -3.11235 1.15988 -0.99182 3.09079 -1.13661 1.02032 0.99358 3.04936 -1.07689 -1.10534 0.95044 3.10738 -1.26115 0.83646 3.00075 2.96317 -1.22240 0.94189 0.80238 2.90000 -1.21890 3.09944 1.00068 -1.09608 -0.04962 -2.14838 2.03805 1.23378 -2.95704 -0.83198 -1.90218 0.19018 2.31525 0.60105 2.75007 -1.46619 -2.56372 -0.41470 1.65222 -0.75181 -2.88930 1.30754 2.39972 0.26223 -1.82411 1.38444 -2.81838 -0.67787 -1.74361 0.33675 2.47727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.008345 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.943614e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 26 26 26 27 27 27 28 29 29 29 30 30 30 25 25 25 18 19 15 22 17 23 19 24 20 28 21 22 23 24 28 16 21 38 16 17 31 19 32 18 33 20 34 35 36 37 25 26 27 29 39 40 41 42 43 44 30 45 46 47 48 49 50 1.4266 1.401 1.4055 1.4867 1.4685 1.4883 1.4139 1.478 1.4225 1.4496 1.4289 1.48 1.414 1.259 1.2465 1.2464 1.2441 1.2474 1.4681 1.3699 1.0254 1.5574 1.5495 1.1034 1.5376 1.1043 1.5412 1.1073 1.5255 1.1089 1.1067 1.105 1.1009 1.5539 1.5098 1.5048 1.5064 1.1049 1.0993 1.1024 1.1012 1.1 1.1059 1.5099 1.1021 1.0994 1.1052 1.1062 1.0999 1.1016 -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 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 A84 A85 A86 A87 A88 A89 18 15 17 19 20 16 16 21 5 5 5 16 16 17 14 14 14 15 15 19 6 6 6 15 15 18 4 4 4 17 17 20 4 4 4 7 7 16 8 8 8 18 18 36 9 9 14 5 5 10 6 6 11 7 7 12 1 1 1 2 2 3 22 22 22 39 39 40 23 23 23 42 42 43 8 8 13 24 24 24 45 45 46 28 28 28 48 48 49 4 5 6 7 8 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 19 22 23 24 28 21 38 38 16 17 31 17 31 31 15 19 32 19 32 32 15 18 33 18 33 33 17 20 34 20 34 34 7 16 35 16 35 35 18 36 37 36 37 37 14 25 25 10 26 26 11 27 27 12 29 29 2 3 21 3 21 21 39 40 41 40 41 41 42 43 44 43 44 44 13 30 30 45 46 47 46 47 47 48 49 50 49 50 50 110.399 117.4958 115.3563 115.9396 116.8874 120.2412 118.2364 121.2438 104.4937 109.6521 109.3181 111.5447 111.0253 110.616 110.9705 109.7936 108.6938 108.17 108.0987 111.1097 109.6757 107.7 109.3164 111.148 108.0746 110.912 106.8994 106.585 109.4104 114.4784 109.8601 109.444 106.0846 108.7596 109.9969 108.9611 111.291 111.5678 107.5461 109.6623 106.5138 111.3765 110.3659 111.19 125.8121 120.2657 113.9207 123.066 109.8426 127.0905 121.9742 110.3911 127.6212 122.4645 109.5744 127.9587 107.009 106.7683 112.4972 107.6957 111.5258 111.0674 109.6359 109.655 110.7076 109.1986 107.4376 110.1655 111.3716 109.9834 107.8178 110.7176 108.1058 108.744 123.2393 109.6361 127.1199 110.7459 109.9468 109.1381 110.5395 107.3636 109.0446 108.5277 110.0058 110.9432 109.0179 107.7207 110.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 18 22 22 22 15 15 23 23 23 17 17 24 24 24 19 19 28 28 28 20 20 21 21 21 38 38 38 16 16 38 38 5 5 5 17 17 17 31 31 31 5 5 5 16 16 16 31 31 31 14 14 14 15 15 15 32 32 32 6 6 6 15 15 15 33 33 33 4 4 4 17 17 17 34 34 34 9 9 9 14 14 14 5 5 5 10 10 10 6 6 6 11 11 11 7 7 7 12 12 12 8 8 8 13 13 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 18 18 18 19 19 19 15 15 15 22 22 17 17 17 23 23 19 19 19 24 24 20 20 20 28 28 16 16 16 16 16 16 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 17 20 34 7 16 35 16 17 31 10 26 15 18 33 11 27 4 16 35 12 29 18 36 37 13 30 15 19 32 15 19 32 9 25 9 25 14 19 32 14 19 32 14 19 32 6 18 33 6 18 33 6 18 33 4 7 35 4 7 35 4 7 35 4 20 34 4 20 34 4 20 34 8 36 37 8 36 37 8 36 37 1 2 3 1 2 3 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 -66.3022 170.8552 52.6124 -173.6488 69.2818 -53.1797 -145.7395 94.5861 -26.8383 0.2288 -179.4536 -85.0874 153.8279 33.2384 -6.4924 172.2672 77.6646 -165.4011 -41.9617 6.3261 -173.1574 103.0527 -18.2074 -138.6244 11.568 -167.6939 -89.1535 151.3174 29.591 96.8329 -22.6962 -144.4226 3.6835 -175.8521 177.5141 -2.0215 173.3436 -66.1603 54.241 -68.2635 52.2325 172.6338 55.6063 176.1023 -63.4964 -55.9471 63.0341 -175.0401 -171.2058 -52.2247 69.7011 64.6935 -176.3254 -54.3996 61.4109 -53.808 -177.0823 -59.8169 -175.0357 61.6899 -178.3186 66.4625 -56.8119 177.0972 -65.1215 58.4748 56.9381 174.7194 -61.6843 -63.322 54.4593 178.0556 -72.2566 47.9238 171.9347 169.7832 -70.0363 53.9746 45.9642 166.1446 -69.8445 177.5113 57.2655 -62.8734 -2.9247 -123.1706 116.6905 70.7409 -169.3793 -47.6196 -108.9255 10.9543 132.7141 34.4535 157.5824 -83.9911 -146.8749 -23.7461 94.6805 -43.3173 -165.7692 74.6679 137.2354 14.7835 -104.7794 79.3496 -161.4568 -38.8137 -99.8762 19.3174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122571 0.000000 2.122645 2.121956 0.000000 5.411204 6.459100 5.204411 0.000000 6.292235 6.868118 6.636368 3.418536 0.000000 6.278319 7.605782 7.192348 3.632266 2.785663 0.000000 5.244745 5.586145 4.261245 2.232433 4.171942 5.450331 0.000000 7.909209 9.332557 8.038723 3.130632 5.046657 3.895192 5.174861 0.000000 3.369459 2.682289 3.347513 5.042712 4.517565 5.961230 4.164119 7.989658 0.000000 6.976775 7.613591 7.876936 5.337806 2.270155 2.948226 6.288105 6.411547 5.409494 0.000000 5.357930 6.904811 6.859854 4.965656 4.299540 2.262205 6.536107 5.598061 5.858484 3.714465 0.000000 7.507628 7.782272 6.429517 3.281352 4.983472 6.441460 2.269350 5.147742 6.153568 7.253325 8.044352 0.000000 7.953416 9.354803 7.667193 3.574347 6.549566 5.715563 5.063654 2.268360 8.470834 8.212616 7.041599 4.939487 0.000000 2.952472 3.633147 2.995236 2.944876 3.663773 4.429987 2.717286 5.859935 2.298530 5.028376 4.622397 4.885340 6.239597 0.000000 4.914609 5.725092 5.453693 2.859542 1.455603 2.422931 3.739316 4.912686 3.693072 2.745148 3.373114 5.141358 6.167301 2.473717 0.000000 4.386905 4.875377 4.352577 2.452239 2.341456 3.800921 2.397033 5.286921 2.819863 4.097077 4.631405 4.128394 6.022890 1.477278 1.553074 0.000000 5.158024 6.442071 5.841397 2.402639 2.450204 1.445457 4.111909 3.704895 4.870515 3.454579 2.692675 5.378912 5.077449 3.083602 1.544952 2.564783 0.000000 5.988383 7.229230 6.227585 1.451198 2.961518 2.374874 3.579669 2.389757 5.669940 4.525627 4.062682 4.342700 3.721654 3.654756 2.558360 2.975600 1.544524 0.000000 5.358474 5.944496 4.925641 1.443725 2.831808 4.127834 1.429623 4.343122 4.129156 4.979629 5.445859 2.717894 4.847007 2.493426 2.514106 1.551495 2.888053 2.417821 0.000000 6.533386 8.056740 6.848705 2.350627 4.430281 3.025502 4.559983 1.451690 6.873713 5.709041 4.402715 5.170118 2.721863 4.687374 3.925818 4.337248 2.567244 1.529592 3.689432 0.000000 2.447461 2.403244 2.437483 4.299592 4.530089 5.526444 3.601295 7.245184 1.209384 5.599514 5.366530 5.786746 7.554429 1.385516 3.436048 2.474163 4.295111 5.017099 3.650118 6.055967 0.000000 7.158559 7.704885 7.746189 4.714955 1.389565 3.012645 5.552834 5.860287 5.316380 1.205237 4.365159 6.252861 7.619521 4.799953 2.452487 3.601223 3.281256 4.000557 4.220893 5.323647 5.499165 0.000000 6.252665 7.679980 7.537373 4.791730 3.743018 1.401479 6.512559 5.037123 6.276793 3.080101 1.203653 7.729437 6.778437 4.984096 3.187740 4.632494 2.430865 3.644061 5.262636 4.059523 5.874217 3.639880 0.000000 6.530357 6.761005 5.303162 3.032148 5.089776 6.444354 1.406179 5.426950 5.402684 7.319404 7.759877 1.201541 5.002798 4.121243 4.929964 3.686693 5.204097 4.347855 2.435451 5.157449 4.927527 6.442515 7.624828 0.000000 1.338650 1.334134 1.340671 5.199846 5.975051 6.536534 4.517218 8.031114 2.412237 6.918467 5.995267 6.770423 8.031103 2.484670 4.745598 3.867084 5.295996 5.989908 4.829173 6.755640 1.561053 6.932624 6.722976 5.755418 0.000000 8.487093 8.887839 8.862667 5.462662 2.325566 4.124209 6.147095 6.303924 6.357614 2.442769 5.743423 6.343146 8.116689 5.935764 3.705910 4.576922 4.455565 4.787215 4.865583 6.085164 6.637646 1.485232 4.883418 6.775794 8.137865 0.000000 7.669385 9.015186 8.979486 5.964620 4.429998 2.334631 7.720151 5.711067 7.466678 3.212522 2.449925 8.700926 7.692454 6.346525 4.289181 5.818153 3.681072 4.676980 6.384417 5.023075 7.198176 3.892842 1.480646 8.746783 8.120648 4.866369 0.000000 8.443217 9.819664 8.290120 3.610143 6.085527 5.214983 5.318279 1.388883 8.643676 7.663107 6.814562 4.972019 1.205023 6.466153 5.926311 5.999228 4.817309 3.383234 4.820720 2.435650 7.832673 7.027305 6.355049 5.269292 8.500501 7.387695 7.089432 0.000000 6.618894 6.677628 5.017941 4.125509 6.412183 7.653290 2.332071 6.499403 5.832564 8.584887 8.734316 2.448915 5.628698 4.729676 6.071193 4.693106 6.324829 5.541283 3.675631 6.165951 5.289887 7.778820 8.748185 1.481388 5.776077 8.185424 9.963912 6.147459 0.000000 9.849941 11.138721 9.628368 4.766441 6.810767 6.113062 6.301716 2.329793 9.781247 8.362425 7.921043 5.459903 2.442510 7.698793 6.924453 7.046756 5.913161 4.452577 5.779701 3.697154 9.062614 7.629276 7.299631 6.022541 9.836284 7.721403 7.813095 1.486792 6.949967 0.000000 4.635092 5.389436 5.512401 3.873384 2.108044 2.749356 4.594955 5.841479 3.425050 2.392709 2.979413 6.160196 7.124573 2.735624 1.115991 2.232982 2.207964 3.532672 3.512978 4.758790 3.328950 2.570631 3.012541 5.864996 4.573257 3.995829 4.084065 6.912430 6.906658 7.943489 0.000000 4.853469 4.866246 4.656099 3.422457 2.499180 4.585183 2.789133 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7.623746 1.796633 0.000000 8.646475 8.707452 8.810298 5.711871 2.577881 4.969525 5.888905 6.963374 6.142560 3.236134 6.488909 6.087603 8.655311 6.004983 4.018781 4.599523 4.988680 5.234229 4.833429 6.568874 6.558505 2.161433 5.796973 6.431286 8.103261 1.102354 6.094167 7.987503 7.759811 8.395593 4.355485 4.235988 5.981259 4.491087 4.045411 7.401881 6.671590 6.718950 1.779290 1.805280 0.000000 8.507272 8.500125 9.852256 6.134429 4.847809 2.518523 8.085610 5.801255 7.768251 3.950663 3.291663 8.588242 7.514338 6.889646 4.818417 6.307903 3.985418 4.718041 6.671869 4.780081 7.582340 4.401904 2.164489 8.882283 8.523457 5.164514 1.101230 7.115585 10.270012 8.149082 4.810555 6.958108 4.385876 4.712570 6.599119 5.360923 3.908594 7.084440 4.866660 5.370350 6.175476 0.000000 8.275223 7.871386 9.545159 6.930001 5.619678 3.322967 8.764794 7.041300 7.551051 4.257263 2.674537 9.667880 8.396822 7.021840 5.257169 6.732317 4.573598 5.681724 7.419090 5.796052 7.433770 5.101838 2.146139 9.758777 8.188247 6.124050 1.100000 8.231393 11.048430 9.431275 4.888482 7.343446 4.616152 5.928280 7.548225 6.101404 5.027549 7.262156 6.108479 6.195312 7.118098 1.811013 0.000000 8.312194 7.893266 9.297869 6.483174 4.370060 2.839475 8.074753 6.877717 6.905810 2.707761 3.005676 8.881573 8.495529 6.564316 4.403141 5.956814 4.126605 5.238851 6.670365 5.748510 6.991030 3.558213 2.122723 9.040331 8.032541 4.444298 1.105888 8.157218 10.402194 9.210605 4.055345 6.380130 4.537121 5.215970 6.601360 6.287171 5.108922 6.996333 4.514884 4.421627 5.471866 1.786795 1.792985 0.000000 5.689126 7.280588 5.653213 4.718647 6.565022 8.145998 2.549286 6.920189 5.989587 8.710644 9.037550 3.255033 6.313684 4.787100 6.236686 4.756393 6.754305 6.130277 3.977199 6.997302 5.411577 7.903433 9.144147 2.158684 5.881679 8.388853 10.462759 6.457180 1.102052 6.640412 6.953072 4.713160 6.886338 6.320232 4.372330 6.935428 8.042119 4.625188 8.565373 9.392187 7.787172 10.633181 11.288910 10.588682 0.000000 7.003518 8.779393 7.319406 5.030685 7.180429 8.611215 3.338939 6.532581 7.505657 9.473422 9.842505 2.659886 5.934081 5.999494 7.048230 5.747923 7.322871 6.351494 4.566952 6.990898 6.867481 8.534276 9.772694 2.146591 7.393650 8.826506 11.002016 5.895068 1.099374 5.682856 7.933366 5.852227 7.577194 6.382662 4.698947 7.025719 8.042574 5.707081 8.789723 9.881049 8.227547 10.993894 11.884724 11.186219 1.809228 0.000000 5.477861 7.445812 6.080317 4.228601 6.925709 7.922764 2.769523 5.964868 6.684387 9.099477 8.846960 3.084334 4.912638 4.959344 6.431142 5.098478 6.534620 5.680615 4.065965 6.185655 5.824661 8.333441 8.948137 2.140679 6.085726 8.919576 10.290206 5.217635 1.105235 5.403243 7.241684 5.427386 6.547264 6.019387 4.599763 5.968315 7.281345 4.445637 8.928503 9.980302 8.484641 10.362320 11.067301 10.594865 1.778501 1.795307 0.000000 8.035935 9.844053 9.425239 3.974981 6.522484 6.620525 4.784813 2.795892 8.880037 8.591572 8.421101 3.124456 3.046492 6.721416 6.539698 6.163814 5.891103 4.360581 4.694779 4.074726 8.066725 7.694035 7.936957 3.965101 8.762757 7.913588 8.821854 2.136544 4.798191 1.106190 7.618230 6.859264 6.322764 4.197374 4.527428 4.427934 4.857042 6.221624 7.333994 8.974001 7.809060 8.382774 9.685927 9.274608 5.841381 4.787583 4.766327 0.000000 8.491714 10.454463 10.129874 4.999052 7.920278 7.505623 6.010498 3.320800 9.951808 9.851557 9.086222 4.684058 2.661061 7.666187 7.716917 7.376146 6.823590 5.346962 6.002491 4.594869 8.993098 9.080737 8.691383 5.274566 9.443296 9.435205 9.576983 2.150744 5.818476 1.099871 8.735879 8.193640 7.034254 5.434955 6.052069 4.636609 5.294988 6.980951 8.830888 10.476687 9.433626 9.097720 10.314694 10.192014 6.889946 5.811276 5.469966 1.796192 0.000000 9.001093 10.721355 10.618299 4.870064 7.151992 6.642107 6.231436 2.521048 9.927719 8.936381 8.511110 4.757888 3.273569 7.735900 7.198990 7.169652 6.255597 4.756330 5.841886 3.995888 9.104704 8.138397 7.893586 5.616611 9.789671 8.329639 8.561764 2.163864 6.534140 1.101609 8.232567 7.970240 6.686523 4.561302 5.638872 4.434375 4.438663 7.217731 7.585404 9.313009 8.427312 7.943627 9.357685 9.122095 7.559644 6.567940 6.425854 1.782981 1.809427 0.000000 0.1369865 0.1276669 0.0918627 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= 315 315 317 318 318 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19884 LenP2D= 59449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.41D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 320 320 321 321 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1725.55424717286 -1725.20025681930 0.353990353555 -1725.98034241662 -0.780085597318 -1726.03582655520 -0.055484138577 -1726.24274788192 -0.206921326723 -1726.25146134246 -0.008713460535 -1726.25300749346 -0.001546151000 -1726.25336982729 -0.000362333836 -1726.25338107266 -0.000011245365 -1726.25354868634 -0.000167613687 -1726.25354977992 -0.000001093573 -1726.25354701937 0.000002760551 -1726.25355277008 -0.000005750712 -1726.25355291184 -0.000000141758 -1726.25355291362 -0.000000001779 -1726.25355291403 -0.000000000417 -1726.25355291417 -0.000000000137 -1726.25355291 17 1.720837550196e+03 -1.071452693193e+04 3.938913742944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -1.97204013e+00 6.93547168e-01 -1.45847488e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 9 9 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023572257 0.049086206 0.049784222 0.065058429 -0.000908549 -0.015890937 -0.037629210 -0.064393441 0.000184399 -0.003882310 -0.011035012 0.004451414 -0.010754139 -0.012658811 -0.006938929 -0.013681379 0.004308955 -0.013420220 0.018809993 -0.001512575 0.005917101 -0.005319174 0.013005178 -0.009528118 0.045604161 0.015106589 -0.052682722 0.030756351 0.051327287 0.029793255 0.045848275 -0.007794785 0.051441442 -0.049069804 0.009728878 -0.048466049 0.012408806 -0.055580314 0.039569020 -0.001366627 -0.006291244 -0.004138029 0.010999046 -0.005824405 0.004803717 0.007200248 0.002705690 -0.004770301 -0.001631274 -0.003993562 0.003461264 0.004975169 0.003170806 0.009541455 0.008191333 -0.001063897 0.000931357 0.002822260 0.013567736 0.003898862 -0.046075801 -0.008397107 0.046103520 -0.022918877 -0.038905811 -0.025293516 -0.036130192 0.007155667 -0.037966963 0.038871802 -0.006245862 0.034454246 -0.006485845 0.013885289 -0.031531394 -0.006154104 0.004041636 -0.021678995 -0.000833478 0.024179345 -0.002020567 -0.013488482 0.041161055 -0.028552101 0.004061645 -0.023146833 0.004936586 -0.018678681 -0.001399130 -0.011169754 -0.005299582 -0.005794459 0.000407475 -0.007236760 0.000952089 0.014757803 -0.001763546 -0.001743555 -0.006942612 0.001451727 0.003542614 0.006246414 0.003429126 0.001402430 0.001491117 0.001765582 0.003433929 -0.003990414 0.005567280 -0.001775013 0.000182355 0.003186358 -0.001405052 0.002198806 0.000185774 0.002608495 0.001341360 0.000859534 0.002438641 0.001068421 0.001726830 0.000577958 0.004038794 -0.000296645 -0.003761109 0.000344079 0.001484860 -0.000675260 0.001358573 -0.000290137 -0.002881624 0.002591922 -0.002137818 0.003974922 -0.001862849 -0.002632670 0.000368627 -0.001345236 -0.001863744 0.001014676 -0.001059867 0.000753784 -0.002452819 0.000292257 -0.000099464 -0.002603155 0.001444799 0.003273623 -0.000501314 0.002213542 0.065058429 0.020183815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1726.30428602019 -1726.30430927748 -0.000023257292 -1726.30430912063 0.000000156848 -1726.30430934686 -0.000000226228 -1726.30430937446 -0.000000027593 -1726.30430937795 -0.000000003499 -1726.30430937819 -0.000000000240 -1726.30430937815 0.000000000042 -1726.30430938 8 1.718908933718e+03 -1.069358586478e+04 3.929709864861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13103 0.86124 1.03068 0.91209 1.21281 1.38316 1.31110 0.39782 0.48971 0.44395 1.13105 0.86121 1.03392 0.91106 1.31042 1.28814 1.30745 0.43769 0.42271 0.43049 1.13104 0.86122 1.03333 0.91190 1.30750 1.18662 1.41166 0.43786 0.36809 0.49174 1.13243 0.85926 0.94767 0.92983 1.20027 1.03509 1.16642 0.36617 0.26959 0.34207 1.13239 0.85929 0.94579 0.91550 1.24325 1.10942 1.06539 0.44908 0.27966 0.28434 1.13242 0.85924 0.94817 0.92409 1.20825 0.98023 1.22266 0.41665 0.19664 0.39951 1.13241 0.85923 0.95217 0.89995 1.18050 0.99483 1.24386 0.36993 0.18892 0.43331 1.13242 0.85928 0.95153 0.89774 1.11102 1.07374 1.22772 0.33296 0.24247 0.42904 1.13256 0.85911 0.97965 0.86385 1.17834 1.04743 1.13969 0.32029 0.35490 0.33331 1.13253 0.85915 0.97537 0.86611 1.02426 1.14666 1.20745 0.33234 0.34506 0.35018 1.13254 0.85914 0.97757 0.86004 1.04373 1.28482 1.04767 0.30721 0.40458 0.30629 1.13254 0.85914 0.97855 0.85864 1.07049 1.27839 1.02589 0.28986 0.39102 0.33650 1.13254 0.85915 0.97750 0.85487 1.12703 1.20455 1.04469 0.36951 0.40455 0.26396 1.15914 0.83115 0.82344 0.72342 0.98041 1.12909 1.00964 0.07487 0.41961 0.22242 1.17445 0.81386 0.74138 0.62170 0.94639 0.88929 0.70752 0.20104 0.10274 -0.02980 1.17430 0.81398 0.73048 0.61320 0.91225 0.86739 0.83433 0.07174 0.02656 0.07109 1.17439 0.81395 0.73994 0.58346 0.89590 0.70323 0.96489 0.05184 -0.01421 0.14992 1.17442 0.81390 0.74334 0.58016 0.89224 0.70153 0.96379 0.02247 0.00097 0.13774 1.17449 0.81390 0.75227 0.59968 0.86244 0.73687 0.89681 0.06362 -0.00386 0.18251 1.17435 0.81409 0.74182 0.66408 0.75366 0.93305 0.92008 0.06219 0.18600 0.13086 1.17445 0.81428 0.79604 0.21538 0.86521 0.79833 0.85834 0.08728 0.13868 0.07651 1.17472 0.81401 0.81739 0.22045 0.74857 0.77092 0.89451 0.11802 0.07889 0.02334 1.17472 0.81395 0.81720 0.22442 0.76043 0.89157 0.75874 0.10273 0.02962 0.10445 1.17473 0.81397 0.81714 0.23237 0.77589 0.90011 0.73169 0.08618 0.02933 0.12664 1.17492 0.81371 0.82101 0.35335 0.70584 0.72693 0.84190 0.08821 0.07714 0.10029 1.17416 0.81432 0.72676 0.72070 0.93505 0.95538 0.85957 0.20836 0.21931 0.14313 1.17415 0.81433 0.72669 0.72629 0.94625 0.85654 0.95076 0.20685 0.14560 0.22462 1.17472 0.81402 0.81624 0.21972 0.81028 0.77122 0.83027 0.08624 0.08435 0.08416 1.17415 0.81433 0.72707 0.72160 0.95436 0.85228 0.94568 0.21257 0.13813 0.21711 1.17416 0.81434 0.72739 0.71624 0.89840 0.93293 0.91704 0.17723 0.20293 0.19700 0.50645 0.13749 0.50501 0.19260 0.50479 0.21165 0.50962 0.23863 0.50739 0.21544 0.50267 0.24606 0.51102 0.23542 0.47725 0.14831 0.50143 0.24452 0.50442 0.24320 0.50296 0.24423 0.50480 0.25228 0.50427 0.24614 0.49770 0.22181 0.50260 0.24086 0.50456 0.24596 0.49958 0.23583 0.49937 0.22953 0.50531 0.25286 0.50438 0.24854 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 47 48 49 50 F F F O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.173578 -0.134137 -0.140968 -0.248791 -0.284121 -0.287875 -0.255121 -0.257915 -0.209130 -0.239103 -0.223595 -0.221028 -0.238342 -0.373191 -0.168580 -0.115326 -0.063314 -0.030558 -0.078724 -0.380190 0.175504 0.339187 0.322170 0.311938 0.296700 -0.756731 -0.772077 0.308769 -0.757278 -0.757656 0.356062 0.302389 0.283557 0.251753 0.277171 0.251270 0.253564 0.374441 0.254054 0.252376 0.252806 0.242927 0.249594 0.280490 0.256543 0.249472 0.264590 0.271097 0.241828 0.247078 0.00000 -1.88982554e+00 3.34266021e-01 -1.94920001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8035 0.8496 -4.9544 6.9528 -197.0829 -152.2799 -174.2243 -7.3466 -4.1855 0.9873 -22.5538 22.2491 0.3048 -7.3466 -4.1855 0.9873 -109.9149 -20.6770 -70.6017 -40.4071 1.6370 -25.2293 25.3891 44.6583 -37.6231 -6.3149 -6466.5321 -5509.6714 -2790.7270 -64.6061 -348.1536 -265.9290 377.5722 -404.2210 76.8190 -2209.5132 -1706.6486 -1508.3595 137.4965 -134.5711 -155.5329 0 -1726.3043094 6.047E-9 1.692E-5 -16.7682286,16.5416472,0.2265813,-5.4620494,-3.1118256,0.7340412 C01 [X(C16H20F3N1O10)] -1.8898255 0.334266 -1.9492 @ 0.000009710 -0.000005611 -0.000008889 -0.000029438 -0.000044120 -0.000032183 0.000032306 -0.000045481 -0.000014304 -0.000033671 0.000056843 0.000025122 0.000004532 0.000006864 -0.000006701 0.000001457 -0.000005371 -0.000000395 0.000000110 0.000039936 -0.000005359 0.000014490 -0.000012345 0.000014173 -0.000001616 -0.000000918 0.000000947 0.000007210 0.000004363 0.000006008 -0.000009216 0.000001351 -0.000004432 0.000005760 0.000000959 0.000008685 0.000003267 -0.000006516 -0.000002275 0.000004330 0.000007712 -0.000002024 -0.000010556 0.000005246 0.000008593 -0.000007891 -0.000007775 0.000004541 0.000000190 0.000015673 0.000001937 0.000007739 -0.000071938 -0.000001490 0.000041998 -0.000056161 -0.000041959 -0.000018225 -0.000004508 -0.000007228 0.000006393 -0.000019215 -0.000011630 -0.000020558 -0.000003325 0.000004705 0.000012091 0.000000970 0.000015976 -0.000007893 -0.000006764 -0.000019265 -0.000010680 0.000093048 0.000052795 0.000006843 0.000005665 0.000002870 -0.000002162 -0.000002516 0.000007316 -0.000004094 0.000019189 -0.000004530 0.000005593 0.000007484 -0.000003823 0.000003685 -0.000004759 0.000003596 0.000001633 -0.000001080 0.000000091 0.000003824 0.000008035 0.000001707 -0.000000029 -0.000001761 0.000001243 -0.000000256 0.000009114 0.000000900 -0.000004998 0.000004657 0.000003434 0.000000925 -0.000000606 0.000000104 0.000001403 0.000001997 0.000002713 -0.000002651 0.000003270 -0.000000716 -0.000001342 0.000003497 0.000003546 -0.000001338 0.000004130 0.000004404 -0.000001486 0.000003528 0.000002358 -0.000000745 -0.000000551 0.000006206 -0.000001557 -0.000000672 0.000006404 -0.000000928 -0.000000775 0.000005625 0.000000055 0.000002016 -0.000002580 0.000001367 0.000000457 -0.000007529 -0.000004381 -0.000002322 -0.000006451 -0.000003950 0.000001580 -0.000004973 0.000001681 -0.000001840 -0.000004042 0.000001072 -0.000000652 -0.000003224 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269900 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H20F3NO10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 423.1671095999998 0 1 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25324.inp" -scrdir="/scratch/" chk=000269900-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 000269900 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 19 19 19 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000061 0.130371 0.024347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.401651e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3318.6628025018 340 800 340 115 115 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 50 50 50 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 0 0 0 0 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273212 0.000000 2.273254 2.266129 0.000000 4.651286 6.071163 6.006713 0.000000 6.306492 6.551653 6.875752 3.509847 0.000000 6.302296 6.600980 7.621107 3.725107 2.864843 0.000000 4.557237 6.010864 5.113782 2.331805 4.210301 5.597436 0.000000 7.039938 8.520843 8.747856 2.921792 5.181994 4.245515 4.935082 0.000000 3.641372 2.941340 2.976161 5.070395 4.428781 5.659359 4.522704 7.834172 0.000000 7.316654 6.885844 7.787261 5.462569 2.340079 3.042841 6.368410 6.780515 5.018215 0.000000 5.612085 5.297513 6.905116 5.000794 4.308534 2.335557 6.611676 5.998917 5.169163 3.672238 0.000000 6.715028 8.290534 7.434234 3.124823 5.008549 6.345171 2.344849 4.368368 6.714752 7.342018 7.951356 0.000000 6.175856 8.072670 8.068666 3.319093 6.588634 5.722152 4.861545 2.342906 7.992224 8.293474 6.848626 4.640941 0.000000 2.656805 3.454623 3.405770 2.878956 3.729327 4.464002 2.798171 5.674987 2.340883 5.069957 4.514380 4.963184 5.655220 0.000000 4.926352 5.191820 5.703476 2.877800 1.488253 2.475426 3.785808 4.969251 3.484025 2.794695 3.334281 5.126532 5.958780 2.493489 0.000000 4.115585 4.750839 4.664121 2.443961 2.408452 3.857422 2.431826 5.178429 2.857584 4.153543 4.551557 4.223309 5.695078 1.468108 1.557420 0.000000 5.024566 5.606971 6.352762 2.432587 2.483317 1.478048 4.219915 3.829896 4.630165 3.515995 2.733027 5.253009 4.891625 3.086313 1.549482 2.568819 0.000000 5.502494 6.580788 6.946696 1.486679 2.999111 2.438224 3.666539 2.424629 5.564056 4.627597 4.143199 4.111849 3.692926 3.619761 2.549347 2.963472 1.541165 0.000000 4.745026 5.911944 5.542986 1.468509 2.883373 4.205949 1.449569 4.153411 4.273180 5.061841 5.431295 2.745650 4.661689 2.459325 2.506625 1.537572 2.902250 2.426657 0.000000 6.058492 7.321812 7.828708 2.414940 4.437924 3.023820 4.728475 1.480028 6.800430 5.774620 4.552667 4.862550 2.790960 4.720886 3.934062 4.363699 2.578859 1.525467 3.732243 0.000000 2.479153 2.444351 2.441306 4.248241 4.490748 5.322560 3.854375 7.018109 1.258960 5.392073 4.871431 6.130150 6.925641 1.369863 3.292114 2.461224 4.108796 4.897706 3.697711 5.989091 0.000000 7.330274 7.219310 7.791913 4.839511 1.413876 3.105817 5.604533 6.164769 5.078033 1.246504 4.358394 6.326779 7.768431 4.847801 2.481309 3.657522 3.328939 4.087116 4.296118 5.365580 5.376927 0.000000 6.442000 6.336051 7.734249 4.848007 3.803078 1.422483 6.624368 5.447717 5.769585 3.132375 1.246434 7.637514 6.695747 4.953253 3.204117 4.631426 2.451298 3.705084 5.298406 4.105275 5.523683 3.707212 0.000000 5.744307 7.369034 6.323631 3.004202 5.100168 6.482569 1.428943 4.915380 5.917109 7.389029 7.770346 1.244135 4.766907 4.208674 4.939786 3.742828 5.205881 4.292398 2.440337 5.133329 5.270606 6.482504 7.649570 0.000000 1.426637 1.401016 1.405496 5.105516 5.950491 6.348143 4.732359 7.739644 2.443637 6.746499 5.532527 7.042383 7.213305 2.452983 4.639829 3.837121 5.134862 5.861383 4.834429 6.691334 1.553851 6.835712 6.391958 6.057757 0.000000 8.639295 8.620817 8.997197 5.690626 2.393286 4.245322 6.270746 6.697926 6.273114 2.470492 5.772676 6.539721 8.512588 6.057814 3.786749 4.716823 4.553853 4.952603 5.044746 6.181178 6.635908 1.509825 4.974457 6.901579 8.144852 0.000000 7.932573 7.688903 9.161011 6.111806 4.621959 2.404092 7.922036 6.265289 7.030120 3.407594 2.471453 8.714609 7.781813 6.393581 4.410397 5.927593 3.763314 4.815852 6.533677 5.075231 6.921767 4.115376 1.504831 8.865479 7.830710 5.104270 0.000000 6.933688 8.702099 8.692351 3.232754 6.159217 5.428465 4.874101 1.414046 8.237723 7.926819 6.937747 4.184029 1.247395 5.947559 5.801687 5.671850 4.756889 3.344851 4.492479 2.466359 7.290492 7.285695 6.566407 4.624976 7.814055 7.847051 7.512043 0.000000 5.916843 7.683378 6.271104 4.230074 6.467065 7.827599 2.398647 6.093008 6.490783 8.704543 8.902965 2.474416 5.448556 4.944874 6.176679 4.815352 6.474974 5.631230 3.739103 6.343053 5.799393 7.847595 8.916492 1.506411 6.300322 8.296330 10.203402 5.530408 0.000000 8.148163 9.977588 9.748053 4.238984 6.931703 6.560633 5.438516 2.390433 9.279190 8.842567 8.279783 4.085766 2.471623 7.035311 6.824364 6.597803 5.942860 4.430168 5.229239 3.760966 8.392277 8.050830 7.801137 4.797928 8.988317 8.368401 8.643681 1.509871 5.603211 0.000000 4.915513 4.692007 5.508551 3.860902 2.125734 2.776149 4.619104 5.923490 3.030803 2.406647 2.879157 6.160718 6.831364 2.736583 1.103360 2.208170 2.195959 3.509299 3.480725 4.758360 3.086073 2.570373 2.998993 5.874127 4.402573 4.033364 4.172594 6.767511 7.013729 7.862100 0.000000 4.646621 4.991832 4.660869 3.413894 2.564470 4.627804 2.757330 6.119333 2.525081 4.196817 5.255967 4.526693 6.687040 2.100943 2.171061 1.104269 3.503957 3.934890 2.192385 5.393081 2.579094 3.646115 5.331369 4.003637 4.075561 4.550024 6.523878 6.610595 4.970332 7.410343 2.543766 0.000000 4.236026 4.834592 5.788220 2.717034 3.426557 2.119798 4.457974 4.208670 4.437688 4.193993 2.350152 5.775555 4.790248 2.819864 2.166032 2.867851 1.107315 2.195357 3.363420 2.815142 3.732338 4.226476 2.552848 5.544083 4.480772 5.555022 4.024419 4.932633 6.649308 6.270674 2.472713 3.868743 0.000000 6.438232 7.427126 7.686303 2.129729 2.661523 2.671835 3.916146 2.552011 6.043608 4.437839 4.750446 3.889092 4.290636 4.300877 2.807397 3.309757 2.183152 1.108937 2.615952 2.164032 5.547308 3.674062 4.080045 4.336917 6.671644 4.241011 4.947350 3.640117 5.792716 4.409402 3.828607 4.077816 3.108824 0.000000 5.833616 6.869715 6.505452 2.119637 2.544287 4.290866 2.119214 4.170445 4.940914 4.876450 5.865742 2.482059 5.112265 3.430513 2.776625 2.199996 3.252645 2.623023 1.106706 3.973872 4.574974 3.902409 5.514926 2.622373 5.832680 4.350390 6.571280 4.673634 4.071970 5.177703 3.809096 2.538750 3.987528 2.321906 0.000000 5.409823 6.818549 7.363855 2.580453 5.094681 3.584572 4.799089 2.124199 6.720594 6.371437 4.579328 5.222640 2.321598 4.551335 4.301333 4.545507 2.937572 2.185645 4.014456 1.105047 5.765598 6.078866 4.413846 5.280548 6.222491 7.038993 5.526041 2.527216 6.305553 4.010683 5.018785 5.634797 2.745725 3.085429 4.513334 0.000000 6.774452 7.809572 8.558505 3.383814 4.657994 2.667089 5.701720 2.080591 7.326831 5.601753 4.254893 5.806043 3.654482 5.424362 4.260701 5.013599 2.796059 2.169804 4.575047 1.100936 6.606983 5.326794 3.623392 6.149478 7.337771 6.118448 4.348154 3.258742 7.407988 4.443532 4.953930 6.010211 3.076457 2.569657 4.705097 1.820079 0.000000 2.213251 3.645551 3.551994 2.537371 4.350562 4.650934 2.718588 5.210789 3.249656 5.789804 4.733100 4.789275 4.850947 1.025393 3.089782 2.152022 3.212832 3.467600 2.572519 4.305172 2.094060 5.543877 5.189936 4.003197 2.589782 6.736251 6.672955 5.299644 4.639375 6.445376 3.475242 2.961473 2.762599 4.306973 3.659056 3.944341 5.108174 0.000000 9.018194 9.209225 9.591394 5.579872 2.741003 4.120016 6.406876 6.112401 7.009295 3.110401 5.975181 6.337941 8.104781 6.457129 4.130276 5.091935 4.563324 4.696559 5.135773 5.758943 7.211547 2.149754 5.018664 6.875484 8.682872 1.104866 5.042830 7.320781 8.332344 7.742435 4.567340 5.104137 5.634889 3.832276 4.344155 6.717867 5.620037 7.003939 0.000000 9.420520 9.185086 9.684771 6.723741 3.333758 4.884936 7.303942 7.668101 6.841974 2.638740 6.177987 7.628538 9.525878 6.892598 4.607001 5.620561 5.378287 5.923819 6.085890 7.096735 7.334016 2.145796 5.378103 7.973405 8.832591 1.099263 5.259873 8.863966 9.347448 9.400915 4.643333 5.386162 6.322267 5.250398 5.431166 7.946757 6.928079 7.623746 1.796633 0.000000 8.646475 8.707452 8.810298 5.711871 2.577881 4.969525 5.888905 6.963374 6.142560 3.236135 6.488909 6.087603 8.655311 6.004983 4.018780 4.599523 4.988680 5.234229 4.833429 6.568874 6.558505 2.161433 5.796972 6.431285 8.103262 1.102354 6.094168 7.987503 7.759811 8.395593 4.355485 4.235989 5.981260 4.491087 4.045411 7.401881 6.671591 6.718949 1.779290 1.805281 0.000000 8.507273 8.500125 9.852256 6.134429 4.847810 2.518523 8.085610 5.801254 7.768252 3.950663 3.291663 8.588242 7.514338 6.889647 4.818417 6.307903 3.985418 4.718041 6.671869 4.780081 7.582340 4.401904 2.164490 8.882283 8.523458 5.164514 1.101230 7.115585 10.270012 8.149082 4.810556 6.958108 4.385877 4.712570 6.599118 5.360923 3.908594 7.084440 4.866659 5.370350 6.175476 0.000000 8.275223 7.871386 9.545159 6.930000 5.619679 3.322967 8.764794 7.041299 7.551051 4.257263 2.674537 9.667879 8.396822 7.021840 5.257168 6.732316 4.573598 5.681724 7.419090 5.796052 7.433770 5.101838 2.146139 9.758777 8.188247 6.124049 1.099999 8.231393 11.048430 9.431275 4.888482 7.343445 4.616152 5.928280 7.548225 6.101404 5.027549 7.262156 6.108478 6.195311 7.118098 1.811013 0.000000 8.312195 7.893267 9.297870 6.483174 4.370061 2.839476 8.074753 6.877717 6.905811 2.707761 3.005677 8.881574 8.495530 6.564316 4.403141 5.956815 4.126606 5.238852 6.670365 5.748511 6.991031 3.558213 2.122723 9.040331 8.032542 4.444298 1.105888 8.157218 10.402194 9.210605 4.055345 6.380130 4.537122 5.215970 6.601360 6.287171 5.108923 6.996333 4.514884 4.421626 5.471866 1.786795 1.792985 0.000000 5.689126 7.280588 5.653212 4.718647 6.565021 8.145998 2.549285 6.920189 5.989586 8.710644 9.037550 3.255033 6.313684 4.787100 6.236686 4.756393 6.754304 6.130277 3.977200 6.997302 5.411576 7.903433 9.144146 2.158684 5.881679 8.388852 10.462759 6.457180 1.102052 6.640412 6.953071 4.713160 6.886337 6.320232 4.372330 6.935427 8.042118 4.625188 8.565373 9.392187 7.787171 10.633181 11.288910 10.588682 0.000000 7.003518 8.779392 7.319405 5.030685 7.180429 8.611215 3.338939 6.532581 7.505657 9.473422 9.842505 2.659886 5.934081 5.999494 7.048230 5.747923 7.322870 6.351495 4.566952 6.990898 6.867481 8.534276 9.772694 2.146591 7.393650 8.826506 11.002017 5.895068 1.099374 5.682856 7.933366 5.852227 7.577193 6.382662 4.698947 7.025719 8.042573 5.707080 8.789724 9.881050 8.227546 10.993894 11.884724 11.186219 1.809228 0.000000 5.477861 7.445812 6.080317 4.228601 6.925709 7.922764 2.769523 5.964868 6.684387 9.099477 8.846960 3.084334 4.912638 4.959345 6.431142 5.098479 6.534620 5.680615 4.065966 6.185655 5.824661 8.333441 8.948137 2.140679 6.085727 8.919575 10.290207 5.217635 1.105234 5.403243 7.241684 5.427387 6.547264 6.019387 4.599764 5.968315 7.281345 4.445637 8.928503 9.980302 8.484641 10.362320 11.067301 10.594866 1.778501 1.795306 0.000000 8.035935 9.844054 9.425239 3.974982 6.522485 6.620526 4.784814 2.795893 8.880037 8.591572 8.421102 3.124456 3.046492 6.721416 6.539699 6.163814 5.891103 4.360582 4.694780 4.074726 8.066725 7.694036 7.936957 3.965102 8.762757 7.913588 8.821855 2.136545 4.798192 1.106190 7.618230 6.859265 6.322765 4.197374 4.527428 4.427935 4.857042 6.221624 7.333995 8.974002 7.809060 8.382774 9.685927 9.274609 5.841381 4.787583 4.766327 0.000000 8.491714 10.454463 10.129873 4.999052 7.920278 7.505622 6.010498 3.320800 9.951807 9.851556 9.086222 4.684057 2.661061 7.666187 7.716916 7.376145 6.823590 5.346962 6.002490 4.594869 8.993098 9.080737 8.691383 5.274566 9.443296 9.435204 9.576983 2.150744 5.818476 1.099870 8.735879 8.193640 7.034254 5.434954 6.052068 4.636609 5.294988 6.980951 8.830888 10.476687 9.433625 9.097720 10.314694 10.192014 6.889946 5.811275 5.469966 1.796191 0.000000 9.001093 10.721355 10.618299 4.870065 7.151992 6.642107 6.231436 2.521048 9.927719 8.936381 8.511110 4.757887 3.273569 7.735900 7.198990 7.169651 6.255597 4.756330 5.841886 3.995888 9.104704 8.138397 7.893587 5.616611 9.789671 8.329639 8.561764 2.163865 6.534140 1.101609 8.232567 7.970240 6.686523 4.561301 5.638872 4.434376 4.438663 7.217731 7.585404 9.313009 8.427312 7.943627 9.357685 9.122095 7.559644 6.567940 6.425854 1.782980 1.809427 0.000000 C16H20F3NO10 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 0 0 0 0 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1369865 0.1276669 0.0918627 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= 24310 NPrTT= 125940 LenC2= 19884 LenP2D= 59449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.41D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 320 320 321 321 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1725.56977612763 -1724.89858009209 0.671196035539 -1725.98253181243 -1.083951720334 -1726.07678474555 -0.094252933125 -1726.28668343980 -0.209898694253 -1726.29858380791 -0.011900368108 -1726.30406661882 -0.005482810912 -1726.30443388135 -0.000367262529 -1726.30448370329 -0.000049821934 -1726.30449246481 -0.000008761523 -1726.30435572005 0.000136744759 -1726.30435859337 -0.000002873315 -1726.30435705571 0.000001537656 -1726.30435890100 -0.000001845287 -1726.30435896649 -0.000000065489 -1726.30435896878 -0.000000002289 -1726.30435896923 -0.000000000457 -1726.30435896934 -0.000000000111 -1726.30435897 18 1.718908753118e+03 -1.069358543142e+04 3.929709516833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 2.89D+02 4.25D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 2.27D+02 2.40D+00. 150 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 7.60D-01 1.00D-01. 150 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 5.80D-04 1.83D-03. 118 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.21D-07 2.89D-05. 14 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.02D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 3.13D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 735 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.167 -15.785 225.106 -9.758 -3.891 180.845 396.517 0.504 362.179 -22.133 -32.101 309.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10620S 2018-03-17T20:32:54.000+01:00 -24.32485 -24.32059 -24.32051 -18.83460 -18.83330 -18.82730 -18.80983 -18.80780 -18.79140 -18.78774 -18.78096 -18.78061 -18.76515 -14.07371 -10.16988 -10.05979 -10.05810 -10.05149 -10.04961 -10.04062 -10.03522 -10.00051 -9.99544 -9.99221 -9.98911 -9.96987 -9.92880 -9.92700 -9.91804 -9.90845 -1.20839 -1.13163 -1.13084 -1.04558 -1.03645 -1.02533 -1.01077 -0.99740 -0.98884 -0.96226 -0.95459 -0.95060 -0.93581 -0.89648 -0.77519 -0.76066 -0.71872 -0.71224 -0.70957 -0.69066 -0.68602 -0.66120 -0.63373 -0.61120 -0.59324 -0.57235 -0.56314 -0.55726 -0.54433 -0.53425 -0.53109 -0.52390 -0.50968 -0.49972 -0.47673 -0.47445 -0.46756 -0.45499 -0.45334 -0.44793 -0.44125 -0.43900 -0.43487 -0.43016 -0.42840 -0.42100 -0.41885 -0.41269 -0.41191 -0.40739 -0.40635 -0.40247 -0.39793 -0.39388 -0.39012 -0.38552 -0.38105 -0.37919 -0.37812 -0.37526 -0.37105 -0.36671 -0.36371 -0.36047 -0.36022 -0.35653 -0.35632 -0.34695 -0.33877 -0.33381 -0.32860 -0.32486 -0.31962 -0.30692 -0.29678 -0.29587 -0.28276 -0.26485 -0.26078 -0.25747 -0.25338 -0.25224 -0.25017 -0.24493 -0.23345 -0.08655 -0.07531 -0.07321 -0.06234 -0.04834 -0.00829 0.00839 0.02030 0.03010 0.04193 0.04360 0.05093 0.06932 0.07198 0.07598 0.07973 0.08463 0.08839 0.09218 0.09502 0.10262 0.10863 0.11171 0.11467 0.12032 0.12230 0.12616 0.13179 0.13389 0.13909 0.13972 0.14071 0.14833 0.15048 0.15193 0.15246 0.15633 0.15758 0.15985 0.16414 0.17033 0.17247 0.17547 0.17834 0.18590 0.19199 0.20142 0.21283 0.21789 0.22347 0.22683 0.23123 0.23285 0.23795 0.24280 0.24596 0.24848 0.25109 0.25766 0.25916 0.26568 0.26746 0.27189 0.27821 0.27996 0.29336 0.30141 0.30629 0.31296 0.32696 0.32847 0.33328 0.33849 0.34659 0.35404 0.35824 0.36320 0.37015 0.37481 0.38171 0.38748 0.39402 0.39669 0.41399 0.42863 0.43322 0.43423 0.44766 0.45538 0.46103 0.47340 0.47491 0.47860 0.48941 0.49308 0.49928 0.51013 0.52781 0.53889 0.54560 0.55140 0.55410 0.57985 0.59163 0.60514 0.61691 0.61738 0.62485 0.63156 0.63700 0.65171 0.65762 0.67354 0.68379 0.69271 0.71206 0.72142 0.72710 0.74015 0.74527 0.75361 0.76596 0.78174 0.78893 0.79450 0.80533 0.81370 0.82846 0.83061 0.83729 0.84368 0.84766 0.85282 0.85727 0.87194 0.87916 0.88959 0.90280 0.90404 0.91076 0.92288 0.93558 0.94591 0.95406 0.95549 0.96045 0.97588 0.98131 0.98810 1.00837 1.01455 1.02425 1.03850 1.04909 1.05648 1.05952 1.06569 1.06898 1.07920 1.08147 1.08725 1.09409 1.10285 1.10940 1.12761 1.13951 1.14474 1.16392 1.17988 1.19346 1.20405 1.22174 1.24755 1.25388 1.25981 1.27457 1.29037 1.30825 1.32845 1.33592 1.44674 1.53390 1.61611 1.63611 1.64691 1.65552 1.68396 1.69858 1.75451 1.76795 1.79160 1.80338 1.82709 1.85733 2.13682 22.23530 22.34373 22.35150 22.35547 22.36630 22.40637 22.42842 22.51018 22.54433 22.58892 22.59052 22.59601 22.60373 22.60760 22.61395 22.65631 31.45581 41.46902 41.49143 41.49887 41.50389 41.50692 41.51714 41.52018 41.53037 41.53187 41.55265 52.88969 52.90112 53.02891 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 47 48 49 50 F F F O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.173575 -0.134134 -0.140949 -0.248721 -0.284076 -0.287803 -0.255134 -0.257860 -0.209113 -0.239014 -0.223571 -0.221018 -0.238364 -0.373158 -0.168492 -0.115599 -0.063386 -0.030594 -0.078698 -0.380137 0.175514 0.339052 0.322055 0.311929 0.296634 -0.756769 -0.772062 0.308721 -0.757255 -0.757628 0.356097 0.302381 0.283570 0.251742 0.277187 0.251277 0.253537 0.374491 0.254067 0.252387 0.252835 0.242933 0.249605 0.280500 0.256532 0.249472 0.264601 0.271094 0.241833 0.247063 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 29 30 F F F O O O O O O O O O O N C C C C C C C C C C C C C C C C -0.173575 -0.134134 -0.140949 -0.248721 -0.284076 -0.287803 -0.255134 -0.257860 -0.209113 -0.239014 -0.223571 -0.221018 -0.238364 0.001333 0.187605 0.186782 0.220184 0.221148 0.198489 0.124676 0.175514 0.339052 0.322055 0.311929 0.296634 0.002521 0.000977 0.308721 0.013350 0.002361 0.00000 -1.78868495e+00 -1.53759252e+00 1.38519300e+00 2.31166996e+02 -1.57845078e+01 2.25106409e+02 -9.75772623e+00 -3.89106486e+00 1.80845434e+02 -23.4900 -2.6597 -0.0004 -0.0001 0.0006 5.6964 7.7509 11.5874 18.7016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.3493 11.4598 18.6684 22.3241 26.6298 33.8108 37.2507 42.6260 48.5707 52.8542 55.6967 62.9206 67.7866 79.8757 81.2516 90.4344 91.8134 118.8381 126.8080 134.5693 136.6356 158.6691 175.2178 188.6763 198.1446 207.5107 212.0474 239.5365 250.9386 263.9291 279.2066 293.5693 300.1133 347.1855 365.7045 373.4365 379.9046 389.4570 434.9040 443.1838 473.3466 477.6846 500.7569 505.7832 524.6240 549.1308 558.3853 561.0921 564.0944 574.0591 609.1503 622.3720 625.8386 628.2206 642.3704 647.1989 672.2389 711.2485 737.2221 775.9985 807.5299 826.4450 843.7838 856.7270 869.8814 882.4995 912.7390 952.2227 969.8260 982.5855 988.0218 990.4261 1000.9588 1005.0447 1015.3914 1019.2638 1035.1539 1041.7485 1042.2091 1043.8733 1044.8174 1046.4077 1055.6309 1077.8157 1100.2170 1128.4217 1145.1403 1157.3708 1172.0159 1175.4283 1187.9137 1196.9869 1218.9000 1238.8921 1241.9879 1257.1848 1294.5730 1297.2703 1310.4332 1329.8624 1337.5267 1344.0084 1354.3601 1368.8659 1381.2081 1382.7141 1385.3129 1387.0693 1388.5611 1449.2863 1450.9188 1451.7371 1452.3434 1452.6854 1454.5169 1455.3462 1456.7716 1457.0683 1496.1996 1646.8650 1669.0375 1670.0348 1671.7345 1679.6385 3001.0210 3001.6812 3004.6644 3008.2374 3008.6428 3026.5058 3027.8052 3031.2897 3054.9936 3066.0625 3096.4365 3098.4922 3098.8569 3099.8528 3114.8930 3141.3916 3142.1268 3145.3445 3145.4605 3513.2028 1.1133 13.8239 5.9350 6.9639 8.8779 7.8867 12.3289 5.4940 5.6683 3.9730 5.4168 4.0422 3.0040 3.1820 4.2507 3.0500 1.8005 1.0449 1.0407 6.0853 7.0750 7.3644 7.6313 7.9002 9.1936 6.5679 8.9694 4.6859 6.9125 10.3598 10.0482 2.8601 6.9504 7.0743 3.8330 5.0467 8.5967 3.4997 5.0972 8.9944 5.0790 4.2199 3.4430 4.9312 8.1085 3.2406 3.2547 3.4912 3.4204 4.7032 4.5560 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