Gaussian 09 GINC-KIMIK2073 CBGUSER 000200438 EM64L-G09RevD.01 5-Nov-2017 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 321.67579999999975 0 1 AuxInfo=1/0/N:20,21,23,17,24,16,8,19,15,22,14,11,12,9,13,7,18,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s1s13;s13;s5;s5;s18;s19;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21123.inp" -scrdir="/scratch/" chk=000200438.chk nprocshared=4 mem=3GB #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 000200438 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 18 10 12 4 6 9 10 11 20 21 7 14 10 15 11 12 25 26 13 27 28 29 30 31 32 18 19 16 33 17 34 17 35 36 22 23 43 37 38 39 40 41 42 24 44 24 45 46 1.7289 1.3495 1.4776 1.3878 1.4056 1.4717 1.3601 1.5009 1.4932 1.494 1.437 1.4115 1.4503 1.4034 1.5372 1.5228 1.1108 1.1097 1.5108 1.1239 1.1206 1.1108 1.1127 1.1026 1.1031 1.4048 1.4007 1.3827 1.085 1.3843 1.0893 1.4216 1.091 1.0877 1.3944 1.3992 1.0922 1.0995 1.1019 1.1022 1.1022 1.0993 1.1019 1.3986 1.0899 1.3979 1.09 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 6 3 11 11 20 3 3 7 6 6 10 11 11 11 12 12 25 3 3 3 13 13 27 2 2 4 5 5 5 8 8 29 2 2 2 8 8 31 9 9 18 6 6 16 7 7 17 14 14 17 15 15 16 1 1 13 13 13 23 5 5 5 37 37 38 5 5 5 40 40 41 18 18 24 19 19 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 12 6 9 9 10 20 21 21 7 14 14 10 15 15 12 25 26 25 26 26 13 27 28 27 28 28 4 7 7 8 29 30 29 30 30 8 31 32 31 32 32 18 19 19 16 33 33 17 34 34 17 35 35 16 36 36 13 22 22 23 43 43 37 38 39 38 39 39 40 41 42 41 42 42 24 44 44 24 45 45 23 46 46 115.76 111.0049 119.275 127.0783 106.3558 111.1549 110.3468 110.1245 106.7976 131.9016 121.2208 104.1522 120.1747 135.6707 110.7331 109.9747 110.9194 110.5449 109.7571 104.7612 115.3897 108.3576 107.1744 108.8401 110.0606 106.6598 126.0974 122.4688 111.433 108.7126 113.242 108.505 110.3532 109.286 106.6566 102.2889 108.1887 107.924 113.7879 113.8533 110.2063 118.5848 123.586 117.8238 117.0663 120.806 122.1272 118.2114 119.7498 122.0389 122.0662 119.672 118.2617 121.2582 120.1785 118.5633 119.1083 118.4553 122.4356 120.4954 120.1993 119.3046 115.011 108.8198 109.1378 108.362 108.2862 106.9272 108.8775 115.0914 108.9915 108.2066 106.7835 108.5763 118.747 120.5145 120.7384 120.5646 119.5136 119.9217 119.93 119.8406 120.2291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 9 4 4 9 9 4 4 4 6 6 6 3 3 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 3 3 14 14 3 3 7 7 6 6 15 15 6 6 10 10 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 3 3 27 27 28 28 9 9 19 19 9 9 18 18 6 6 33 33 7 7 34 34 14 14 35 35 1 1 13 13 13 13 43 43 18 18 44 44 19 19 45 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 10 10 12 12 12 4 4 6 6 6 6 9 9 9 9 9 9 10 10 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 7 8 31 32 10 10 7 14 7 14 13 27 28 13 27 28 2 7 8 29 30 8 29 30 37 38 39 37 38 39 40 41 42 40 41 42 10 15 10 15 16 33 16 33 2 4 2 4 17 34 17 34 5 29 30 5 29 30 5 29 30 2 31 32 2 31 32 2 31 32 18 19 18 19 18 19 1 22 1 22 23 43 23 43 17 35 17 35 16 36 16 36 15 36 15 36 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 0.0503 -179.5827 -179.592 -59.188 60.0467 -5.058 -167.9261 5.0999 -178.218 166.3117 -17.0062 90.4725 -31.8113 -146.5648 -69.3646 168.3516 53.5981 -176.6374 3.03 -77.2385 45.7947 164.0043 160.2834 -76.6835 41.5262 -62.5935 175.6536 59.3028 60.0131 -61.7398 -178.0905 -178.0346 60.3157 -61.9039 58.8845 -62.7653 175.0151 -3.0067 176.5095 179.8806 -0.6031 -175.9705 4.2715 0.3147 -179.4433 179.6867 0.0052 0.2851 -179.3963 0.5158 -179.4671 179.8445 -0.1384 -172.3034 62.9436 -54.0383 -49.8343 -174.5874 68.4308 65.5804 -59.1727 -176.1545 -169.5049 74.0623 -53.3559 68.359 -48.0738 -175.4921 -46.7111 -163.1439 69.4378 172.8699 -8.0002 -65.1046 114.0253 51.452 -129.4182 0.1613 179.8357 -179.019 0.6554 -179.782 -0.11 -0.646 179.026 0.035 -179.8387 179.7895 -0.0841 -0.1734 179.8588 179.8091 -0.1587 -0.1083 179.86 179.7671 -0.2646 179.4515 -0.4221 -0.2249 179.9015 0.2248 -179.8862 -179.4501 0.4388 -0.222 179.9477 179.6513 -0.179 0.2221 -179.9482 -179.6664 0.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93234 LenC2= 14694 LenP2D= 44587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00235 0.00389 0.00446 0.00453 0.00462 0.00550 0.00661 0.00720 0.01513 0.01666 0.01727 0.01936 0.01963 0.02012 0.02043 0.02054 0.02069 0.02085 0.02104 0.02106 0.02112 0.02113 0.02130 0.02138 0.02140 0.02168 0.02200 0.02262 0.02817 0.03108 0.03762 0.04283 0.04902 0.05100 0.05402 0.05479 0.05618 0.06435 0.06828 0.06876 0.07258 0.07296 0.07984 0.09355 0.10203 0.11062 0.11717 0.12789 0.13388 0.13484 0.15640 0.15765 0.15978 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16032 0.16040 0.16167 0.16187 0.17790 0.19398 0.19777 0.21945 0.21998 0.22022 0.22478 0.22696 0.22830 0.23135 0.23943 0.24488 0.24756 0.24845 0.24939 0.25059 0.25180 0.26004 0.26915 0.28217 0.29309 0.30763 0.31234 0.31509 0.31623 0.32380 0.32497 0.32534 0.32639 0.32952 0.33311 0.33346 0.33401 0.33410 0.33461 0.33544 0.33737 0.33856 0.34074 0.34576 0.34700 0.34820 0.34853 0.34874 0.34903 0.34963 0.35099 0.35366 0.35625 0.35824 0.36278 0.37774 0.41424 0.41633 0.41829 0.42087 0.42830 0.44198 0.45110 0.45342 0.45928 0.46202 0.47138 0.47201 0.49835 0.51476 0.54232 RFO step: Lambda=-1.12341000D-08. 1 2 3 0.00143630 0.00000139 0.00000000 0.00000083 0.00000038 0.00000038 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.47520 2.60479 2.81076 2.67469 2.62885 2.75340 2.56467 2.79989 2.79185 2.79240 2.71560 2.67799 2.72579 2.67765 2.91843 2.88873 2.08824 2.08881 2.89206 2.08751 2.08755 2.12395 2.09463 2.09275 2.09404 2.67010 2.68067 2.65870 2.06825 2.65812 2.06804 2.70333 2.07099 2.06955 2.66040 2.66660 2.06901 2.11864 2.08716 2.08384 2.08759 2.11781 2.08780 2.67008 2.06694 2.67150 2.06931 2.06930 2.01862 1.94808 2.08575 2.24855 1.82900 1.97802 1.94786 1.94857 1.86332 2.29598 2.12386 1.82137 2.10034 2.36147 1.93422 1.90061 1.93878 1.91737 1.89278 1.87930 1.99179 1.86363 1.90530 1.91660 1.91654 1.86522 2.15232 2.16796 1.96290 1.97213 1.94771 1.87038 1.90647 1.90053 1.86256 1.86468 1.89744 1.89512 1.95840 1.96076 1.88574 2.12944 2.11217 2.04129 2.04203 2.12671 2.11441 2.06176 2.10259 2.11884 2.12705 2.07906 2.07707 2.11132 2.09284 2.07903 2.08597 2.04992 2.14728 2.11721 2.06548 2.10049 1.97435 1.90734 1.92744 1.88517 1.88751 1.87923 1.91323 1.98117 1.91471 1.88305 1.88458 1.88442 2.07265 2.09743 2.11311 2.09694 2.09042 2.09582 2.09098 2.08678 2.10542 0.00782 -3.13140 -3.12120 -1.00416 1.04343 -0.01270 -3.11503 0.01424 -3.13588 3.11197 -0.03815 1.67753 -0.44351 -2.45401 -1.41721 2.74493 0.73444 -3.13336 0.00612 -1.11482 1.04174 3.07488 2.95048 -1.17615 0.85699 -1.05554 3.12678 1.06266 1.16198 -0.93889 -3.00301 -3.05619 1.12011 -0.98959 0.99323 -1.11365 3.05984 -0.00970 3.12908 3.13940 -0.00500 -3.12694 0.02375 0.00505 -3.12745 -3.14158 0.00215 0.00346 -3.13599 0.00178 -3.14038 3.13950 -0.00266 -2.93746 1.16659 -0.86135 -0.82647 -3.00560 1.24964 1.24035 -0.93879 -2.96673 -3.05823 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0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00000 0.00002 -0.00014 -0.00017 0.00013 -0.00002 0.00018 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00002 0.00019 -0.00018 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00010 -0.00007 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00024 0.00000 -0.00050 -0.00056 -0.00052 -0.00020 0.00073 0.00028 0.00009 -0.00075 -0.00095 0.00015 0.00037 0.00038 0.00126 0.00148 0.00149 0.00025 0.00003 -0.00007 -0.00012 -0.00013 -0.00009 -0.00014 -0.00015 0.00015 0.00013 0.00015 0.00014 0.00012 0.00013 -0.00019 -0.00021 -0.00019 -0.00019 -0.00021 -0.00019 -0.00024 -0.00019 -0.00007 -0.00002 0.00008 0.00014 -0.00014 -0.00008 -0.00008 0.00013 -0.00015 0.00006 0.00015 0.00004 0.00023 0.00012 0.00013 0.00017 0.00018 0.00006 0.00009 0.00010 0.00012 0.00016 0.00017 -0.00012 -0.00009 -0.00009 -0.00011 -0.00007 -0.00008 -0.00009 -0.00006 -0.00006 -0.00216 -0.00229 -0.00248 -0.00261 -0.00237 -0.00250 -0.00015 -0.00007 -0.00002 0.00007 0.00013 0.00013 0.00001 0.00001 0.00015 0.00006 0.00009 0.00000 -0.00014 -0.00010 -0.00003 0.00001 -0.00001 -0.00005 0.00008 0.00004 -0.00003 0.00001 -0.00011 -0.00007 -0.00004 0.00000 -0.00004 0.00001 0.00007 -0.00003 0.00003 -0.00007 0.00000 0.00011 -0.00005 0.00006 3.47519 2.60474 2.81075 2.67466 2.62884 2.75347 2.56469 2.79989 2.79181 2.79238 2.71558 2.67799 2.72580 2.67767 2.91842 2.88874 2.08824 2.08881 2.89203 2.08751 2.08755 2.12398 2.09463 2.09275 2.09403 2.67011 2.68071 2.65869 2.06825 2.65811 2.06805 2.70335 2.07100 2.06955 2.66043 2.66657 2.06903 2.11865 2.08716 2.08384 2.08758 2.11781 2.08781 2.67005 2.06695 2.67152 2.06930 2.06930 2.01869 1.94808 2.08575 2.24851 1.82901 1.97802 1.94783 1.94860 1.86332 2.29597 2.12386 1.82137 2.10035 2.36146 1.93419 1.90064 1.93881 1.91730 1.89279 1.87932 1.99165 1.86346 1.90543 1.91659 1.91672 1.86523 2.15233 2.16796 1.96289 1.97214 1.94769 1.87040 1.90644 1.90056 1.86255 1.86467 1.89744 1.89514 1.95835 1.96077 1.88576 2.12963 2.11199 2.04127 2.04203 2.12667 2.11444 2.06174 2.10258 2.11886 2.12706 2.07907 2.07706 2.11132 2.09285 2.07901 2.08607 2.04985 2.14726 2.11724 2.06545 2.10050 1.97437 1.90734 1.92740 1.88518 1.88751 1.87924 1.91323 1.98116 1.91469 1.88308 1.88460 1.88443 2.07268 2.09741 2.11310 2.09693 2.09045 2.09581 2.09098 2.08680 2.10540 0.00758 -3.13141 -3.12170 -1.00472 1.04292 -0.01290 -3.11431 0.01453 -3.13579 3.11122 -0.03910 1.67768 -0.44314 -2.45362 -1.41595 2.74642 0.73594 -3.13311 0.00615 -1.11489 1.04162 3.07475 2.95039 -1.17629 0.85684 -1.05538 3.12691 1.06281 1.16212 -0.93878 -3.00287 -3.05638 1.11990 -0.98977 0.99304 -1.11386 3.05965 -0.00994 3.12890 3.13933 -0.00502 -3.12686 0.02389 0.00491 -3.12753 3.14153 0.00228 0.00331 -3.13593 0.00193 -3.14034 3.13973 -0.00254 -2.93732 1.16676 -0.86117 -0.82641 -3.00551 1.24974 1.24047 -0.93863 -2.96656 -3.05835 1.14696 -0.98190 1.12380 -0.95407 -3.08293 -0.92587 -3.00375 1.15058 2.70692 -0.46146 -1.48506 1.62974 0.56116 -2.60722 -0.01637 3.12115 -3.13220 0.00531 -3.12177 0.01933 -0.00566 3.13545 -0.00198 -3.14019 3.13052 -0.00768 0.00095 3.14036 -3.13996 -0.00055 -0.00093 -3.14036 3.13728 -0.00215 3.13545 -0.00736 -0.00215 3.13823 0.00297 -3.13991 -3.13813 0.00218 -0.00083 3.14000 -3.14119 -0.00036 0.00040 -3.14042 -3.13990 0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.008441 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.701171e-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 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 18 10 12 4 6 9 10 11 20 21 7 14 10 15 11 12 25 26 13 27 28 29 30 31 32 18 19 16 33 17 34 17 35 36 22 23 43 37 38 39 40 41 42 24 44 24 45 46 1.839 1.3784 1.4874 1.4154 1.3911 1.457 1.3572 1.4816 1.4774 1.4777 1.437 1.4171 1.4424 1.417 1.5444 1.5287 1.105 1.1053 1.5304 1.1047 1.1047 1.1239 1.1084 1.1074 1.1081 1.413 1.4185 1.4069 1.0945 1.4066 1.0944 1.4305 1.0959 1.0952 1.4078 1.4111 1.0949 1.1211 1.1045 1.1027 1.1047 1.1207 1.1048 1.4129 1.0938 1.4137 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 6 3 11 11 20 3 3 7 6 6 10 11 11 11 12 12 25 3 3 3 13 13 27 2 2 4 5 5 5 8 8 29 2 2 2 8 8 31 9 9 18 6 6 16 7 7 17 14 14 17 15 15 16 1 1 13 13 13 23 5 5 5 37 37 38 5 5 5 40 40 41 18 18 24 19 19 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 12 6 9 9 10 20 21 21 7 14 14 10 15 15 12 25 26 25 26 26 13 27 28 27 28 28 4 7 7 8 29 30 29 30 30 8 31 32 31 32 32 18 19 19 16 33 33 17 34 34 17 35 35 16 36 36 13 22 22 23 43 43 37 38 39 38 39 39 40 41 42 41 42 42 24 44 44 24 45 45 23 46 46 115.6586 111.6169 119.5049 128.8323 104.794 113.3323 111.6041 111.6449 106.7601 131.5499 121.6882 104.3568 120.3404 135.3025 110.8224 108.8967 111.0837 109.8572 108.4486 107.6758 114.1213 106.7781 109.1656 109.8133 109.8098 106.869 123.319 124.2148 112.4661 112.9947 111.5953 107.1651 109.2328 108.8923 106.7168 106.8383 108.715 108.5823 112.2082 112.3431 108.0449 122.0079 121.0183 116.9572 116.9999 121.8514 121.1466 118.1299 120.4693 121.4008 121.8711 119.1211 119.0075 120.9698 119.9106 119.1195 119.5176 117.4518 123.0303 121.3074 118.3434 120.3492 113.1221 109.2827 110.4339 108.0122 108.1463 107.6719 109.6203 113.5129 109.705 107.8909 107.9786 107.9694 118.754 120.1739 121.072 120.146 119.7722 120.0817 119.8043 119.5639 120.6317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 6 9 4 4 9 9 4 4 4 6 6 6 3 3 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 3 3 14 14 3 3 7 7 6 6 15 15 6 6 10 10 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 3 3 27 27 28 28 9 9 19 19 9 9 18 18 6 6 33 33 7 7 34 34 14 14 35 35 1 1 13 13 13 13 43 43 18 18 44 44 19 19 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 10 10 12 12 12 4 4 6 6 6 6 9 9 9 9 9 9 10 10 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 7 8 31 32 10 10 7 14 7 14 13 27 28 13 27 28 2 7 8 29 30 8 29 30 37 38 39 37 38 39 40 41 42 40 41 42 10 15 10 15 16 33 16 33 2 4 2 4 17 34 17 34 5 29 30 5 29 30 5 29 30 2 31 32 2 31 32 2 31 32 18 19 18 19 18 19 1 22 1 22 23 43 23 43 17 35 17 35 16 36 16 36 15 36 15 36 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 0.4482 -179.4163 -178.8314 -57.5341 59.7844 -0.7277 -178.4783 0.8161 -179.6729 178.3029 -2.1861 96.1154 -25.4115 -140.6041 -81.1999 157.2732 42.0806 -179.5281 0.3506 -63.8744 59.6872 176.1774 169.05 -67.3884 49.1018 -60.4778 179.1512 60.8862 66.5764 -53.7946 -172.0597 -175.107 64.1777 -56.6992 56.908 -63.8073 175.3159 -0.5557 179.2832 179.8744 -0.2867 -179.1606 1.3606 0.2892 -179.1896 180.0008 0.1233 0.1985 -179.679 0.1018 -179.9305 179.8799 -0.1524 -168.304 66.8408 -49.3515 -47.3533 -172.2085 71.5993 71.0665 -53.7886 -169.9809 -175.2238 65.7208 -56.2535 64.3952 -54.6602 -176.6345 -53.0432 -172.0986 65.9272 155.2187 -26.3083 -84.9461 93.5269 32.2878 -149.2391 -0.9292 178.8322 -179.4611 0.3003 -178.8722 1.1001 -0.3248 179.6474 -0.1223 -179.9229 179.3605 -0.4401 0.0625 179.9352 -179.9049 -0.0322 -0.0525 -179.9262 179.7483 -0.1254 179.6494 -0.4224 -0.1167 179.8116 0.1727 -179.9038 -179.799 0.1245 -0.0516 179.9109 -179.9792 -0.0167 0.0231 -179.939 -179.9002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.67579999999975 AuxInfo=1/0/N:20,21,23,17,24,16,8,19,15,22,14,11,12,9,13,7,18,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s1s13;s13;s5;s5;s18;s19;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.734606 0.000000 4.440036 3.513318 0.000000 5.333737 2.415356 1.387775 0.000000 11.542043 4.802904 7.977102 6.621372 0.000000 5.339304 3.576533 1.405570 2.302158 8.345653 0.000000 6.616043 2.454770 2.282067 2.322704 7.245246 1.436952 0.000000 9.426922 2.336686 5.589563 4.275672 2.468992 5.881083 4.786512 0.000000 2.974388 4.831241 1.471746 2.467687 9.002540 2.576054 3.707283 6.719382 0.000000 6.534040 1.349502 2.199766 1.360137 6.069165 2.277555 1.450295 3.607130 3.581984 0.000000 10.087649 3.728878 6.634459 5.261690 1.500864 7.138492 6.169562 1.537198 7.592795 4.876217 0.000000 7.908600 1.477605 4.157303 2.802610 3.821520 4.638387 3.768147 1.522811 5.218959 2.395349 2.517803 0.000000 2.706575 5.533776 2.520947 3.344407 9.604417 3.293070 4.391235 7.362550 1.510766 4.342741 8.248737 5.906763 0.000000 5.493505 4.868197 2.572580 3.687992 9.668487 1.411547 2.481936 7.200224 3.254575 3.632686 8.505478 6.019939 3.738603 0.000000 7.790677 3.182579 3.610623 3.709080 7.691788 2.462026 1.403388 5.335739 4.977468 2.642866 6.822347 4.646140 5.554966 2.874040 0.000000 6.839989 5.217913 3.749253 4.632805 9.959239 2.383338 2.785519 7.525693 4.609637 4.193835 8.940647 6.552502 5.018378 1.382651 2.445373 0.000000 7.870719 4.535584 4.157330 4.647767 9.072272 2.780175 2.392206 6.719420 5.321898 3.816840 8.201590 5.980103 5.796103 2.453550 1.384331 1.421645 0.000000 1.728880 6.899283 3.803011 4.642967 10.801324 4.574734 5.760756 8.638067 2.507360 5.720481 9.419190 7.166494 1.404820 4.791366 6.891198 6.076130 7.008507 0.000000 3.995745 5.222897 2.926366 3.472505 9.239783 3.352991 4.158971 7.014584 2.566251 4.161322 7.998547 5.685207 1.400708 3.833875 5.180098 4.883257 5.468786 2.402582 0.000000 12.300582 5.227549 8.508490 7.217517 1.493220 8.744387 7.560553 3.094998 9.643680 6.522831 2.469798 4.494085 10.400827 10.002086 7.835621 10.165468 9.181841 11.647228 10.106691 0.000000 12.268786 6.088924 9.041184 7.657783 1.493979 9.552334 8.542929 3.773493 9.927874 7.282700 2.458423 4.928285 10.471279 10.912549 9.086931 11.295424 10.470783 11.574658 10.134613 2.448830 0.000000 2.688982 7.826913 4.971540 5.725284 11.590617 5.599670 6.714328 9.492027 3.812623 6.711306 10.266334 8.080805 2.453387 5.707909 7.751138 6.873578 7.804926 1.394385 2.807203 12.533772 12.309659 0.000000 4.495503 6.381158 4.323821 4.809835 10.136974 4.639011 5.385195 8.027117 3.841072 5.426530 8.967208 6.786279 2.430788 4.917237 6.260832 5.830594 6.440991 2.766722 1.399162 11.103613 10.953369 2.420978 0.000000 3.987291 7.594763 5.174496 5.787379 11.278363 5.618262 6.547143 9.211258 4.330200 6.579522 10.054644 7.907166 2.820815 5.753708 7.468314 6.757447 7.546062 2.403399 2.429165 12.276666 12.014608 1.398618 1.397873 0.000000 9.806411 2.649313 5.957684 4.697970 2.635799 6.118854 4.956381 1.110823 7.099695 3.916044 2.182550 2.177192 7.551131 7.380624 5.359531 7.606702 6.723051 8.843562 7.000078 3.418694 3.913846 9.569923 7.879517 9.128630 0.000000 9.908891 2.449950 5.836349 4.628776 2.776482 5.942413 4.730632 1.109742 7.089416 3.755133 2.193787 2.166329 7.861935 7.180118 5.063536 7.354525 6.429372 9.181601 7.562243 2.830571 4.219833 10.107334 8.647962 9.860576 1.758872 0.000000 2.932981 4.984645 2.114475 2.584624 8.715032 3.447314 4.367233 6.583642 1.123873 3.895481 7.251002 5.061392 2.154556 4.287168 5.720887 5.620252 6.225323 2.833678 3.243212 9.398554 9.518250 4.147100 4.430179 4.795727 7.073320 7.030026 0.000000 2.746298 5.580065 2.096579 3.306238 9.872817 2.828700 4.140623 7.561691 1.120563 4.282162 8.460674 6.079779 2.167824 3.090069 5.270543 4.459581 5.381038 2.757226 3.340379 10.407675 10.837514 4.099236 4.506325 4.812167 7.994137 7.819046 1.800235 0.000000 9.987245 4.026762 6.648597 5.309947 2.191369 7.239525 6.361345 2.187347 7.557356 5.051953 1.110757 2.797872 8.375103 8.607176 7.082652 9.104641 8.435423 9.503297 8.307759 2.672054 2.896576 10.454173 9.369557 10.387942 3.105317 2.536526 7.116107 8.343503 0.000000 9.732955 4.083356 6.633204 5.246649 2.133240 7.284038 6.451523 2.175057 7.428536 5.080003 1.112680 2.710485 7.943022 8.678579 7.243260 9.232275 8.604203 9.029239 7.668770 3.406411 2.548690 9.789121 8.536650 9.558524 2.569856 3.105522 7.010810 8.373469 1.783353 0.000000 7.452449 2.101498 4.082116 2.730675 4.224073 4.720122 4.044381 2.211184 4.941351 2.658965 2.932091 1.102646 5.393043 6.106926 5.045386 6.758751 6.317118 6.591619 5.070219 5.169196 5.130058 7.387862 6.052203 7.145026 2.500961 3.100656 4.744157 5.925221 3.364512 2.691899 0.000000 7.610201 2.098426 4.055408 2.740121 4.198531 4.718940 4.040735 2.212330 5.013938 2.661233 2.769290 1.103099 5.916957 6.104283 5.033950 6.751671 6.305955 7.103593 5.955821 4.718029 5.190749 8.141970 7.150651 8.156902 3.123417 2.619724 4.691050 5.783683 2.597293 2.996199 1.809116 0.000000 4.786054 5.751826 2.909081 4.218974 10.519523 2.176748 3.467515 8.056674 3.081852 4.450547 9.290409 6.783527 3.442808 1.084959 3.958983 2.164345 3.446362 4.235387 3.789572 10.902868 11.707921 5.141037 4.768866 5.364097 8.272418 8.099030 4.148956 2.634049 9.345996 9.389390 6.782072 6.783142 0.000000 8.746513 3.039623 4.442123 4.249993 7.095433 3.449004 2.161759 4.881824 5.865542 2.982131 6.399595 4.500690 6.443740 3.963298 1.089299 3.444304 2.168608 7.813283 5.976196 7.137265 8.537787 8.647226 7.013078 8.285882 4.816733 4.477354 6.511205 6.240886 6.728453 6.926999 5.019013 5.003002 5.048228 0.000000 7.267777 6.301147 4.686974 5.670071 11.022602 3.382457 3.875751 8.599569 5.363795 5.283454 10.023965 7.643277 5.665619 2.143730 3.414021 1.091022 2.163387 6.565931 5.560249 11.196732 12.370580 7.269969 6.362761 7.170600 8.657286 8.399624 6.413168 5.057983 10.183843 10.321319 7.838822 7.832155 2.499897 4.323520 0.000000 8.887411 5.305307 5.244209 5.686432 9.603210 3.867154 3.386828 7.350079 6.399476 4.758929 8.859195 6.778505 6.826952 3.418152 2.147848 2.163974 1.087682 8.010635 6.432391 9.610858 11.040492 8.744517 7.309384 8.420866 7.279891 6.959554 7.311521 6.419862 9.127617 9.331118 7.169227 7.155366 4.321106 2.509028 2.458306 0.000000 12.399280 5.663664 8.736047 7.459652 2.197021 9.058355 7.952964 3.642286 9.817482 6.877754 2.813670 4.845714 10.686534 10.326220 8.304480 10.553961 9.635525 11.891984 10.529718 1.099505 2.770324 12.852188 11.591951 12.707749 4.210419 3.334906 9.483466 10.525932 2.565520 3.733323 5.578786 4.819448 11.184571 7.672063 11.585938 10.102718 0.000000 13.332887 6.129683 9.497755 8.213697 2.122636 9.667148 8.429122 4.004793 10.657396 7.455327 3.416482 5.471874 11.363320 10.894260 8.593214 10.976660 9.919284 12.622325 10.993370 1.101937 2.693061 13.464443 11.937069 13.139675 4.103623 3.728763 10.443165 11.434721 3.721975 4.231885 6.090019 5.780469 11.825934 7.812774 11.987618 10.266816 1.785083 0.000000 11.945782 4.579857 7.944121 6.725199 2.126892 8.035299 6.785425 2.744632 9.174997 5.882433 2.701334 4.129711 9.967449 9.229666 6.934158 9.294022 8.252141 11.266124 9.657162 1.102192 3.403222 12.180778 10.696389 11.912751 3.063733 2.134050 9.037452 9.886361 2.928210 3.759836 4.942315 4.412976 10.170982 6.183135 10.300243 8.625761 1.784437 1.770971 0.000000 13.315478 6.892852 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6.270941 1.544366 7.510943 4.944420 0.000000 8.274646 1.487390 4.162014 2.775659 3.850825 4.658169 3.800968 1.528651 5.203110 2.426483 2.529869 0.000000 2.817585 5.642854 2.507524 3.400127 9.563405 3.375326 4.502612 7.444019 1.530413 4.432834 8.191083 5.958878 0.000000 5.144916 4.913791 2.560985 3.712667 9.824111 1.417129 2.492553 7.318531 3.245817 3.636477 8.575912 6.049862 3.814102 0.000000 7.681374 3.227890 3.612475 3.725137 7.979773 2.475875 1.416953 5.507525 4.986662 2.644621 6.987512 4.696147 5.700294 2.897259 0.000000 6.467179 5.282029 3.759920 4.674682 10.208173 2.407906 2.810902 7.691804 4.626554 4.212912 9.077569 6.610039 5.146336 1.406924 2.468996 0.000000 7.612411 4.602634 4.171044 4.686557 9.385978 2.806034 2.421925 6.912054 5.342541 3.837834 8.384183 6.048812 5.950579 2.480180 1.406617 1.430540 0.000000 1.838996 7.048634 3.789656 4.768488 10.887179 4.536275 5.786094 8.824541 2.575056 5.819133 9.505636 7.333649 1.412955 4.652226 6.906304 5.968436 6.967798 0.000000 4.120720 5.314603 2.917112 3.432883 9.018120 3.631223 4.441440 6.981967 2.567469 4.272440 7.746613 5.604980 1.418549 4.216227 5.569745 5.362958 5.947055 2.413703 0.000000 12.696797 5.336154 8.614055 7.252630 1.477381 8.917886 7.769959 3.048313 9.665729 6.662286 2.472209 4.502182 10.435302 10.220269 8.120960 10.455730 9.508221 11.792536 9.974265 0.000000 12.572152 6.201184 8.985558 7.570956 1.477675 9.598661 8.677747 3.828247 9.771364 7.360888 2.447649 4.946970 10.329621 10.989967 9.329864 11.478382 10.733907 11.584007 9.784856 2.444720 0.000000 2.784048 7.995897 4.958187 5.840417 11.647330 5.608793 6.787235 9.682474 3.884482 6.830021 10.326743 8.246696 2.479305 5.641608 7.832055 6.846803 7.843286 1.407823 2.824657 12.643528 12.286948 0.000000 4.631474 6.493082 4.311668 4.790841 9.895643 4.889279 5.663299 8.012147 3.870646 5.547724 8.709203 6.730148 2.466537 5.276634 6.662402 6.313580 6.935326 2.792855 1.411105 10.941944 10.581845 2.445528 0.000000 4.105671 7.748735 5.163181 5.843654 11.186368 5.750911 6.728858 9.313285 4.388460 6.708975 9.960376 7.976818 2.858212 5.907480 7.719002 6.996518 7.823543 2.427381 2.448147 12.245997 11.816607 1.412948 1.413695 0.000000 10.201332 2.698082 5.986627 4.693490 2.678952 6.202210 5.065931 1.105048 7.128855 3.987939 2.170623 2.169215 7.675339 7.488939 5.509300 7.758993 6.897497 9.066296 7.028925 3.263527 4.017545 9.809224 7.933717 9.294515 0.000000 10.238576 2.581491 5.943300 4.668067 2.892313 6.116604 4.945734 1.105349 7.125076 3.902792 2.198871 2.151276 7.993758 7.390905 5.344639 7.626623 6.735909 9.382794 7.645450 2.853251 4.282057 10.328085 8.755276 10.040447 1.784566 0.000000 3.420417 4.909953 2.066993 2.529449 8.538969 3.379379 4.283345 6.490127 1.104661 3.817283 7.075912 4.969616 2.169911 4.230462 5.649237 5.578487 6.173562 3.055931 3.108233 9.309740 9.251120 4.335495 4.365704 4.863943 7.013752 6.930037 0.000000 2.680698 5.557931 2.097645 3.305595 9.810780 2.798479 4.097225 7.546649 1.104682 4.244581 8.372049 6.037420 2.169881 3.061930 5.236913 4.445013 5.359519 2.729922 3.417149 10.442911 10.673465 4.116660 4.600160 4.881310 7.996246 7.831660 1.774493 0.000000 10.348529 4.130845 6.680088 5.292712 2.164328 7.320465 6.492136 2.189037 7.484362 5.151104 1.123948 2.831387 8.314770 8.709515 7.274633 9.272442 8.646082 9.588847 8.053686 2.766572 2.797521 10.508132 9.107241 10.284456 3.095469 2.498621 6.937637 8.265947 0.000000 10.040896 4.082006 6.492230 5.088565 2.096001 7.201876 6.433100 2.173066 7.233487 5.045171 1.108428 2.678665 7.753476 8.608540 7.289264 9.230845 8.657818 9.016528 7.231848 3.399940 2.576759 9.741105 8.090612 9.316122 2.571662 3.096417 6.750882 8.172091 1.791247 0.000000 7.879150 2.120324 4.048778 2.681486 4.149957 4.720697 4.068085 2.200661 4.920396 2.682595 2.854621 1.107433 5.429745 6.116189 5.093240 6.803242 6.380138 6.777374 4.912519 5.083568 5.059626 7.564694 5.922697 7.187242 2.508607 3.091382 4.669121 5.880722 3.309966 2.553672 0.000000 7.955302 2.119130 4.074069 2.717218 4.217153 4.737458 4.073341 2.202862 4.964973 2.697073 2.781155 1.108119 5.914855 6.130301 5.085076 6.806602 6.373641 7.229287 5.807318 4.785445 5.162245 8.256651 7.024515 8.161539 3.108760 2.561601 4.554669 5.713572 2.628214 2.962605 1.792929 0.000000 4.313288 5.810138 2.919617 4.264154 10.649422 2.200708 3.491851 8.172886 3.090176 4.471665 9.347577 6.822897 3.488084 1.094472 3.991662 2.184081 3.474629 4.024369 4.141036 11.113112 11.749063 5.004713 5.093306 5.469807 8.380788 8.302864 4.130155 2.643462 9.436149 9.301453 6.795895 6.818517 0.000000 8.696895 3.094888 4.455333 4.272323 7.455726 3.470655 2.185861 5.088083 5.884204 2.998050 6.618568 4.570670 6.603939 3.991615 1.094361 3.468227 2.186382 7.866246 6.353093 7.465055 8.866049 8.764992 7.414172 8.558021 4.996305 4.801816 6.445548 6.212336 6.969541 7.037259 5.092792 5.075535 5.086016 0.000000 6.770142 6.372237 4.695561 5.713072 11.290460 3.406434 3.906553 8.776884 5.375959 5.306546 10.171046 7.705961 5.780981 2.163613 3.449455 1.095923 2.183571 6.406148 6.062299 11.512648 12.569302 7.197133 6.883783 7.412162 8.823298 8.688695 6.373354 5.042511 10.361082 10.324216 7.886443 7.890061 2.506453 4.360080 0.000000 8.599024 5.373917 5.265226 5.728680 9.967532 3.900816 3.421036 7.559994 6.429261 4.783355 9.072371 6.853616 6.998303 3.457386 2.171234 2.184172 1.095160 7.973591 6.947587 9.976112 11.362950 8.793536 7.858383 8.736022 7.470911 7.291116 7.266155 6.407004 9.367312 9.417385 7.242295 7.230227 4.360648 2.522949 2.494921 0.000000 12.739975 5.648840 8.762423 7.416204 2.177263 9.118140 8.029252 3.487706 9.759645 6.905768 2.793546 4.770611 10.650351 10.421546 8.430922 10.700553 9.801533 11.981222 10.328835 1.121138 2.808642 12.914704 11.375978 12.630253 3.989841 3.131466 9.324289 10.470370 2.616615 3.770076 5.453631 4.799176 11.283468 7.824698 11.754496 10.295091 0.000000 13.741858 6.315131 9.647249 8.286331 2.116654 9.918618 8.734353 4.030081 10.709799 7.663127 3.416690 5.520687 11.427140 11.205133 9.008356 11.386978 10.384487 12.786257 10.898257 1.104478 2.642016 13.590467 11.805220 13.129351 4.046991 3.863166 10.366165 11.506576 3.773245 4.204725 6.029780 5.864906 12.117372 8.288283 12.432349 10.792157 1.800727 0.000000 12.428314 4.743005 8.169921 6.868575 2.129837 8.317088 7.081061 2.712940 9.330649 6.104455 2.747584 4.191022 10.125672 9.559205 7.286093 9.677920 8.650947 11.513468 9.660730 1.102722 3.400176 12.385637 10.659381 11.987955 2.812341 2.250285 9.087121 10.068067 3.143482 3.753682 4.895049 4.591451 10.503509 6.553870 10.711407 9.048850 1.800840 1.781941 0.000000 13.619999 7.033024 9.961563 8.549827 2.121358 10.507633 9.518701 4.627130 10.793142 8.251831 3.401286 5.872643 11.318349 11.880954 10.071767 12.295578 11.475772 12.584351 10.709943 2.671562 1.104703 13.249536 11.457385 12.717685 4.645492 4.985820 10.308421 11.703187 3.809887 3.584196 5.997322 6.168571 12.675810 9.525663 13.378240 12.039922 3.146382 2.388725 3.647781 0.000000 12.647529 6.583477 9.205413 7.799212 2.181938 9.889342 9.031411 4.278313 9.917890 7.684301 2.796941 5.268710 10.579226 11.290419 9.744434 11.835321 11.141928 11.798623 10.168594 2.792045 1.120698 12.572850 11.034614 12.212705 4.709354 4.609264 9.303303 10.766562 2.683019 2.997162 5.466051 5.249351 12.012808 9.325804 12.928440 11.803464 2.694183 3.073332 3.826063 1.799166 0.000000 12.158890 6.274445 8.792915 7.396782 2.122516 9.501179 8.683643 4.052068 9.473123 7.327234 2.673132 4.946079 9.894190 10.901038 9.438347 11.478041 10.824998 11.097912 9.283246 3.398716 1.104819 11.708595 9.978505 11.183230 4.158706 4.740307 8.933171 10.430814 3.144044 2.317970 4.814546 5.204271 11.600856 9.063245 12.568848 11.512853 3.823981 3.641366 4.229107 1.787299 1.800155 0.000000 4.981457 4.321836 2.558088 2.718845 8.032299 3.221293 3.713823 5.963479 2.749181 3.393398 6.795822 4.635740 2.164660 4.075560 4.853288 5.101690 5.433429 3.404776 1.094875 8.962674 8.864640 3.919516 2.179733 3.442245 5.960981 6.634466 3.219985 3.726681 7.171840 6.328068 3.946101 4.961441 4.285442 5.523965 5.934011 6.426763 9.360377 9.872456 8.619516 9.765568 9.297094 8.408052 0.000000 2.888119 9.052451 5.914590 6.851207 12.685829 6.534949 7.774560 10.741717 4.748850 7.863182 11.353782 9.293884 3.460970 6.436758 8.789597 7.619415 8.706912 2.173995 3.918278 13.690430 13.288959 1.093779 3.444417 2.188159 10.890308 11.380343 5.147016 4.808854 11.499029 10.752745 8.618297 9.255797 5.680203 9.753204 7.860056 9.630350 13.935903 14.643762 13.448199 14.260903 13.544412 12.691758 5.013095 0.000000 5.726496 6.584889 4.944302 5.217006 9.692535 5.422593 5.974745 7.934531 4.740340 5.808276 8.618570 6.790613 3.452975 5.872034 6.874499 6.761886 7.218206 3.887862 2.173673 10.780725 10.361617 3.438889 1.095030 2.179332 7.715205 8.735210 5.203681 5.545650 9.139045 7.961129 5.914622 7.234732 5.829655 7.511037 7.354189 8.075563 11.311103 11.574665 10.501439 11.168469 10.909281 9.717687 2.508059 4.353804 0.000000 4.957046 8.673069 6.229093 6.867015 11.935793 6.761265 7.694569 10.155687 5.483468 7.686769 10.766751 8.876230 3.953225 6.856924 8.620401 7.866482 8.684940 3.420660 3.443875 13.043297 12.517379 2.173078 2.185203 1.095024 10.065832 10.924744 5.937243 5.955576 11.144961 10.070689 8.033458 9.116180 6.405607 9.431376 8.215706 9.546188 13.476175 13.886529 12.802789 13.381849 12.955576 11.828291 4.352580 2.517791 2.520504 0.000000 0.2971491 0.0882235 0.0749041 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 93234 LenC2= 14600 LenP2D= 44230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.91526669992 -1434.98189800993 -0.066631310008 -1435.20535752949 -0.223459519557 -1434.29131243958 0.914045089902 -1435.20301160234 -0.911699162761 -1435.31437763513 -0.111366032785 -1435.31743393076 -0.003056295629 -1435.31768213367 -0.000248202913 -1435.31775741729 -0.000075283620 -1435.31776424936 -0.000006832074 -1435.31796485286 -0.000200603492 -1435.31797189517 -0.000007042311 -1435.31797028081 0.000001614362 -1435.31797217038 -0.000001889577 -1435.31797220899 -0.000000038609 -1435.31797221025 -0.000000001254 -1435.31797221031 -0.000000000059 -1435.31797221028 0.000000000029 -1435.31797221 18 1.429848614723e+03 -7.445964710552e+03 2.538933100237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. 5.49486995e-02 -2.57220130e-01 1.35129987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011058449 -0.009072534 -0.045589366 0.006168226 -0.000550444 0.002229965 -0.018967341 0.002555956 0.007612222 0.023986514 -0.005299655 0.001642499 0.006953387 -0.009695824 -0.016486319 0.005924799 -0.003122262 -0.005454903 -0.002039881 -0.017179628 -0.008339769 0.003203200 -0.003692684 0.000124780 0.009437510 0.007517663 -0.014968348 -0.029997006 0.007842296 -0.003980552 0.002362194 0.003321095 0.016800775 0.002863775 0.012548617 0.005393566 0.001419953 0.002280354 -0.003327946 0.000569414 -0.016672636 -0.007472891 0.015087529 -0.002508454 0.003423010 -0.004671289 0.015264271 0.005945203 -0.009251834 0.010641166 0.001894939 0.005323274 0.004735111 0.028210544 0.007202522 0.005521373 0.003960056 -0.006310198 0.002293977 0.016335632 -0.003940892 0.006710541 0.014469192 -0.005973605 -0.005210554 0.001357990 0.003096594 0.002260766 0.010845549 -0.005574618 -0.004831498 0.007041597 0.000105031 -0.004293498 -0.003871978 -0.002803157 -0.003606302 -0.003401011 -0.002903998 0.011278462 0.004673065 0.005021487 -0.004958725 0.004651445 0.002524616 0.000721749 -0.004758435 0.002165926 0.002921650 0.000739806 0.001331970 -0.003771387 -0.000846662 0.001383946 -0.003255940 -0.002012162 -0.006490362 -0.001012013 -0.002161768 0.002600780 0.002262455 0.001713122 -0.003221661 0.001368037 -0.000196964 0.000306825 0.004801564 0.002080734 0.002111775 -0.004322510 -0.010455025 0.002016144 -0.000084280 0.000693141 0.000080371 0.000993882 -0.000688293 0.002276742 0.000947965 0.000201198 0.001873815 -0.001866742 -0.010873886 -0.001523433 -0.001870060 -0.000136387 0.001025710 0.001332591 -0.001468147 -0.002057893 -0.001707474 -0.001531858 0.000696942 0.000476197 0.003398247 -0.002335353 -0.002012635 0.002584395 0.045589366 0.008422361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.33295025771 -1435.33297916808 -0.000028910370 -1435.33297910489 0.000000063194 -1435.33297930085 -0.000000195964 -1435.33297933036 -0.000000029505 -1435.33297933532 -0.000000004962 -1435.33297933582 -0.000000000498 -1435.33297933586 -0.000000000043 -1435.33297933588 -0.000000000021 -1435.33297934 9 1.429135636649e+03 -7.401664399390e+03 2.517155986403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -100.709349 -18.794469 -14.066010 -14.022281 -13.988335 -9.978233 -9.973129 -9.953434 -9.949086 -9.946773 -9.936883 -9.925422 -9.922079 -9.921096 -9.918525 -9.918200 -9.913566 -9.912559 -9.911109 -9.910550 -9.908782 -9.907361 -9.903516 -9.893852 -9.188345 -7.013840 -7.000534 -7.000190 -0.983808 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1.145464 1.150347 1.166036 1.181458 1.191729 1.193754 1.208616 1.249971 1.253814 1.266479 1.270465 1.289213 1.324541 1.343760 1.410360 1.444143 1.483001 1.495120 1.516848 1.552503 1.805388 5.879094 5.907985 5.925842 8.833289 22.270138 22.300761 22.495917 22.512927 22.521798 22.547808 22.562178 22.575981 22.595769 22.598807 22.603949 22.616929 22.651999 22.662373 22.671463 22.682534 22.705312 22.768969 22.787948 31.503856 31.531098 31.550578 41.562655 217.738107 137.016871 29.116049 22.045466 22.047736 22.050136 15.953843 15.955624 15.956718 15.958819 15.953265 15.954781 15.954829 15.956087 15.958937 15.954889 15.955404 15.951551 15.955187 15.955320 15.956601 15.957719 15.957724 15.956383 15.956324 21.398167 20.479535 20.497323 20.497317 2.319062 2.117494 1.744764 1.842640 2.010194 1.585471 2.178408 1.543194 1.704502 1.686216 1.715524 1.939716 1.650433 1.416978 1.678533 1.578696 1.527571 1.575407 1.643491 1.627787 1.357067 1.461532 1.357703 1.334933 1.437918 1.503443 0.995030 1.483233 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1.899527 1.744346 1.880643 2.151637 1.912274 1.840879 1.751718 1.968573 2.011414 1.944135 2.031697 1.977322 2.308829 2.288706 2.037451 2.004261 1.893621 2.411489 1.849202 2.502602 1.954320 1.945222 2.640758 2.055651 2.154627 2.124690 2.148897 2.448542 2.267991 2.516730 2.886262 2.280523 2.020820 2.339556 2.159844 2.218653 2.680578 2.441187 2.817584 2.991041 2.690590 2.408937 2.635917 2.439381 2.488961 2.318486 2.562141 2.710330 2.793953 2.722018 2.794666 2.900769 2.838791 2.815670 2.951511 2.948800 2.964452 2.962866 2.980046 3.000402 2.949395 2.983690 3.038326 2.978614 2.729032 2.741966 2.713772 2.641245 3.013100 2.588529 2.791973 2.750782 2.667260 2.779047 2.613379 2.710522 2.608700 2.735676 2.737172 2.813982 2.731382 2.745367 2.884798 2.948490 3.252643 2.813977 2.638293 2.847021 2.773709 3.132631 3.287751 3.047952 3.136741 3.734108 3.673700 3.908113 5.372139 16.517932 16.579928 16.513130 34.874372 57.409618 57.409966 57.401392 57.408380 57.408957 57.392964 57.405305 57.402019 57.397475 57.400968 57.401504 57.406397 57.392403 57.387933 57.389516 57.396851 57.394238 57.383166 57.383355 80.091020 80.072104 80.047634 105.842029 561.958669 1.429135636649D+03 PT8001.600S Sun Nov 5 05:37:13 2017 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 Cl O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.007248 -0.239102 -0.207661 -0.106379 -0.089091 0.337059 0.013114 -0.400838 -0.528309 0.087506 -0.360261 -0.289812 0.537483 -0.346923 -0.355122 -0.204359 -0.247237 -0.349841 -0.357913 -0.630648 -0.629770 -0.231112 -0.251359 -0.223652 0.236674 0.219688 0.275169 0.238481 0.190181 0.206918 0.227998 0.221138 0.250755 0.258276 0.226879 0.229270 0.195868 0.227141 0.229887 0.223688 0.196104 0.229367 0.268661 0.255585 0.236214 0.237532 0.00000 -9.97823 -9.97313 -9.95343 -9.94909 -9.94677 -9.93688 -9.92542 -9.92208 -9.92110 -9.91852 -9.91820 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-0.30559 1.33136 -0.32605 0.12373 0.80543 1.78678 -1.39597 -0.33401 -1.55610 -1.40275 0.53766 0.10509 0.05640 0.03330 -0.00186 0.06085 -0.02246 -0.14023 -0.06996 0.04029 0.00966 0.06868 -0.07806 0.00055 -0.06033 0.00468 -0.00624 -0.03774 0.01713 0.00558 -0.03609 -0.02987 0.05913 0.04993 -0.00440 -0.02678 -0.01459 0.01184 -0.00106 0.00559 0.00315 -0.03111 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 26 H 1S 2S 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|26 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97470 1.01009 1.08714 0.93149 1.79983 1.80244 1.78524 0.22761 0.22773 0.22874 0.88523 0.91492 0.69932 0.91092 0.97615 0.64083 1.13233 0.85934 0.94709 0.89533 0.99598 1.14735 1.28862 0.19511 0.34757 0.44704 1.15918 0.83101 0.82031 0.74179 0.91310 0.98973 1.16003 0.08669 0.14459 0.37319 1.15997 0.83007 0.89532 0.83235 0.81177 1.08359 0.94738 0.00324 0.23975 0.30213 1.15941 0.83092 0.83369 0.73210 0.90395 0.89756 1.20409 0.07830 0.04171 0.39856 1.17432 0.81392 0.76232 0.31640 0.95075 0.82018 0.82815 -0.13692 -0.03571 0.15905 1.17424 0.81385 0.74619 0.47975 0.87850 0.91887 0.85102 -0.07112 -0.02278 0.19458 1.17425 0.81417 0.72481 0.61949 0.85001 0.89473 0.93192 0.07113 0.13996 0.19547 1.17424 0.81417 0.72944 0.69166 0.90647 0.85782 0.90473 0.17827 0.14241 0.13602 1.17431 0.81399 0.77555 0.25309 0.80945 0.89452 0.85430 0.00454 0.12770 0.19343 1.17436 0.81422 0.73110 0.62112 0.81415 0.90871 0.89695 0.03829 0.14066 0.19290 1.17442 0.81413 0.74598 0.63314 0.83274 0.78021 0.96467 0.05171 0.08741 0.18954 1.17439 0.81395 0.75786 0.36072 0.86393 0.81792 0.90505 -0.19743 0.08479 -0.13729 1.17433 0.81414 0.74886 0.51870 0.91368 0.90553 0.81240 0.13900 0.07613 0.24519 1.17439 0.81404 0.75313 0.54898 0.93672 0.89511 0.77689 0.14868 0.08062 0.22077 1.17443 0.81416 0.75647 0.52776 0.92366 0.89863 0.77294 0.09375 0.03082 0.20853 1.17439 0.81419 0.75206 0.52696 0.89468 0.91979 0.79484 -0.03020 0.16583 0.23491 1.17450 0.81383 0.74158 0.74191 0.89402 0.87801 0.75795 0.09087 0.21552 0.02250 1.17439 0.81401 0.75395 0.55905 0.90304 0.81421 0.89464 0.21296 0.19410 0.03067 1.17429 0.81435 0.73337 0.69283 0.90917 0.84963 0.91714 0.19413 0.13438 0.20761 1.17431 0.81432 0.73456 0.68164 0.89674 0.84207 0.93235 0.18866 0.13312 0.21644 1.17438 0.81409 0.75501 0.51496 0.90128 0.81649 0.89799 0.17601 0.18310 -0.00541 1.17441 0.81414 0.75538 0.52274 0.87407 0.80299 0.93000 0.04840 0.16314 0.15135 1.17442 0.81417 0.75653 0.53140 0.88128 0.81265 0.90878 0.07056 0.20599 0.07219 0.50973 0.25964 0.51326 0.26418 0.50589 0.22105 0.50769 0.24897 0.51013 0.31504 0.51597 0.27805 0.51333 0.26772 0.51283 0.27076 0.51390 0.23790 0.51353 0.23163 0.51554 0.26004 0.51556 0.25873 0.50812 0.30713 0.51321 0.26651 0.51549 0.24475 0.51325 0.26391 0.50866 0.30499 0.51372 0.26154 0.51222 0.22184 0.51151 0.23171 0.51494 0.25092 0.51472 0.24919 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 Cl O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.070246 -0.255773 -0.219607 -0.105571 -0.080290 0.347528 0.036906 -0.415941 -0.535221 0.099110 -0.332451 -0.273976 0.556102 -0.347958 -0.349310 -0.201159 -0.247455 -0.330698 -0.351019 -0.626891 -0.614201 -0.227890 -0.236615 -0.227972 0.230630 0.222557 0.273059 0.243343 0.174824 0.205984 0.218953 0.216409 0.248201 0.254841 0.224421 0.225707 0.184749 0.220279 0.239758 0.222840 0.186349 0.224739 0.265941 0.256785 0.234146 0.236081 0.00000 1.73839407e-01 -3.47916453e-01 2.58158365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4419 -0.8843 0.6562 1.1865 -131.8496 -142.8043 -150.7981 -1.2318 -9.4812 -4.1785 9.9677 -0.9870 -8.9807 -1.2318 -9.4812 -4.1785 171.5567 90.6499 99.5103 11.9668 -3.9316 32.6969 22.5620 3.9924 63.4060 26.9123 -13089.5933 -3845.1316 -1158.2912 -608.4454 -829.0547 -705.4787 -3.3157 -685.5286 -59.8370 -2761.2591 -2649.8054 -879.3064 -153.9913 -281.1382 -191.8949 0 -1435.3329793 4.251E-9 8.214E-6 7.410742,-0.733782,-6.67696,-0.9158367,-7.0490337,-3.1066366 C01 [X(C19H22Cl1N3O1)] 0.1738394 -0.3479165 0.2581584 @ -0.000001490 -0.000001155 0.000004865 -0.000019218 -0.000013773 -0.000003434 0.000030748 0.000000151 -0.000008923 -0.000012346 0.000000790 -0.000009483 0.000013925 0.000004523 0.000000389 0.000003108 -0.000005308 0.000026131 -0.000013906 -0.000005490 -0.000017739 0.000016660 0.000007108 -0.000001795 -0.000031673 0.000003976 0.000000887 0.000016401 0.000008541 0.000023243 -0.000009555 -0.000003335 0.000013459 -0.000002787 0.000005150 -0.000007237 0.000018495 0.000017437 0.000007341 0.000000570 0.000003684 -0.000007302 0.000006124 0.000009842 -0.000006983 -0.000004931 -0.000004503 -0.000000767 0.000006661 0.000000345 0.000002714 -0.000007875 -0.000007249 -0.000017558 -0.000006459 -0.000002844 0.000000085 -0.000002566 -0.000005452 0.000013258 -0.000000457 0.000000580 0.000010439 0.000004507 0.000005790 0.000014252 0.000011493 0.000005406 0.000003658 -0.000006714 -0.000006691 -0.000012568 -0.000006683 -0.000003679 0.000001845 -0.000003444 -0.000002955 -0.000001288 0.000003999 -0.000003206 0.000003574 0.000006743 -0.000003000 -0.000016473 0.000002063 -0.000001127 -0.000008021 0.000001451 -0.000000944 -0.000000758 0.000003293 -0.000001067 0.000004566 -0.000000833 -0.000002689 0.000004063 0.000001094 -0.000001788 -0.000003642 0.000002417 0.000000201 -0.000001873 0.000001168 0.000002754 -0.000003608 -0.000001424 0.000001517 -0.000001350 0.000001334 -0.000001524 -0.000006050 -0.000000632 -0.000002766 0.000001214 -0.000000492 -0.000005848 0.000001689 -0.000002053 0.000001985 0.000001885 -0.000002370 -0.000001249 -0.000002276 -0.000004227 0.000000106 0.000002912 -0.000000272 0.000002992 -0.000000358 -0.000003808 -0.000000284 -0.000002948 -0.000003579 0.000000487 -0.000001248 -0.000002459 0.000004564 0.000001214 321.67579999999975 AuxInfo=1/0/N:20,21,23,17,24,16,8,19,15,22,14,11,12,9,13,7,18,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s1s13;s13;s5;s5;s18;s19;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000200438 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:20,21,23,17,24,16,8,19,15,22,14,11,12,9,13,7,18,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s1s13;s13;s5;s5;s18;s19;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22016.inp" -scrdir="/scratch/" chk=000200438-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200438 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000050 0.091371 0.025474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.0398154131 292 676 292 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:20,21,23,17,24,16,8,19,15,22,14,11,12,9,13,7,18,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s1s13;s13;s5;s5;s18;s19;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.984955 0.000000 4.522283 3.532845 0.000000 5.615454 2.407706 1.415385 0.000000 11.890008 4.943045 8.000712 6.597614 0.000000 5.227126 3.610484 1.391126 2.321484 8.464091 0.000000 6.591539 2.493298 2.270075 2.327800 7.435054 1.437035 0.000000 9.802108 2.422056 5.636179 4.278379 2.523502 5.976534 4.914955 0.000000 3.144860 4.842105 1.457036 2.481450 8.939794 2.569070 3.701010 6.726278 0.000000 6.703012 1.378396 2.196863 1.357167 6.194100 2.274560 1.442428 3.702084 3.578345 0.000000 10.445193 3.807702 6.623641 5.211404 1.481636 7.186943 6.270941 1.544367 7.510943 4.944420 0.000000 8.274646 1.487390 4.162013 2.775659 3.850826 4.658169 3.800968 1.528651 5.203110 2.426482 2.529869 0.000000 2.817585 5.642854 2.507524 3.400127 9.563405 3.375326 4.502612 7.444019 1.530413 4.432834 8.191083 5.958878 0.000000 5.144916 4.913790 2.560985 3.712667 9.824111 1.417129 2.492553 7.318531 3.245817 3.636477 8.575912 6.049862 3.814101 0.000000 7.681374 3.227889 3.612474 3.725137 7.979773 2.475874 1.416953 5.507524 4.986662 2.644620 6.987511 4.696146 5.700293 2.897259 0.000000 6.467179 5.282028 3.759920 4.674682 10.208174 2.407906 2.810902 7.691804 4.626554 4.212912 9.077569 6.610038 5.146335 1.406924 2.468997 0.000000 7.612412 4.602633 4.171044 4.686557 9.385978 2.806034 2.421925 6.912053 5.342541 3.837833 8.384183 6.048811 5.950579 2.480181 1.406618 1.430541 0.000000 1.838997 7.048634 3.789656 4.768488 10.887180 4.536275 5.786093 8.824540 2.575056 5.819133 9.505635 7.333649 1.412955 4.652226 6.906303 5.968435 6.967798 0.000000 4.120719 5.314603 2.917112 3.432883 9.018120 3.631223 4.441440 6.981967 2.567469 4.272441 7.746613 5.604980 1.418549 4.216227 5.569744 5.362958 5.947054 2.413702 0.000000 12.696797 5.336155 8.614054 7.252630 1.477382 8.917886 7.769960 3.048313 9.665729 6.662286 2.472210 4.502183 10.435302 10.220270 8.120959 10.455730 9.508221 11.792536 9.974265 0.000000 12.572152 6.201184 8.985558 7.570956 1.477675 9.598661 8.677747 3.828247 9.771364 7.360887 2.447649 4.946970 10.329621 10.989967 9.329863 11.478382 10.733906 11.584007 9.784856 2.444720 0.000000 2.784048 7.995897 4.958188 5.840418 11.647330 5.608794 6.787235 9.682474 3.884482 6.830022 10.326743 8.246697 2.479305 5.641608 7.832056 6.846803 7.843286 1.407823 2.824657 12.643528 12.286948 0.000000 4.631474 6.493082 4.311668 4.790840 9.895643 4.889279 5.663298 8.012146 3.870646 5.547724 8.709203 6.730148 2.466537 5.276634 6.662401 6.313579 6.935325 2.792855 1.411105 10.941944 10.581844 2.445528 0.000000 4.105670 7.748734 5.163181 5.843653 11.186368 5.750911 6.728858 9.313285 4.388460 6.708975 9.960375 7.976818 2.858212 5.907480 7.719002 6.996518 7.823543 2.427381 2.448147 12.245997 11.816606 1.412948 1.413696 0.000000 10.201332 2.698082 5.986626 4.693489 2.678953 6.202210 5.065931 1.105048 7.128855 3.987938 2.170624 2.169215 7.675339 7.488939 5.509299 7.758992 6.897497 9.066296 7.028925 3.263527 4.017545 9.809224 7.933716 9.294515 0.000000 10.238576 2.581491 5.943299 4.668067 2.892313 6.116603 4.945734 1.105348 7.125076 3.902791 2.198871 2.151276 7.993757 7.390905 5.344638 7.626623 6.735908 9.382793 7.645449 2.853251 4.282056 10.328085 8.755275 10.040446 1.784566 0.000000 3.420417 4.909953 2.066994 2.529449 8.538969 3.379380 4.283346 6.490127 1.104661 3.817284 7.075912 4.969616 2.169911 4.230462 5.649237 5.578487 6.173562 3.055931 3.108232 9.309740 9.251120 4.335495 4.365704 4.863943 7.013752 6.930037 0.000000 2.680698 5.557931 2.097645 3.305596 9.810781 2.798479 4.097225 7.546649 1.104683 4.244581 8.372049 6.037420 2.169881 3.061929 5.236913 4.445012 5.359518 2.729922 3.417149 10.442912 10.673465 4.116660 4.600160 4.881310 7.996246 7.831660 1.774493 0.000000 10.348529 4.130845 6.680088 5.292712 2.164328 7.320465 6.492135 2.189037 7.484362 5.151104 1.123947 2.831387 8.314770 8.709515 7.274632 9.272442 8.646081 9.588847 8.053686 2.766572 2.797521 10.508132 9.107241 10.284456 3.095469 2.498621 6.937637 8.265947 0.000000 10.040896 4.082006 6.492229 5.088565 2.096002 7.201876 6.433100 2.173067 7.233486 5.045171 1.108428 2.678665 7.753476 8.608540 7.289263 9.230845 8.657817 9.016528 7.231848 3.399940 2.576759 9.741105 8.090611 9.316121 2.571662 3.096417 6.750882 8.172091 1.791248 0.000000 7.879150 2.120324 4.048777 2.681486 4.149958 4.720696 4.068084 2.200661 4.920395 2.682594 2.854621 1.107433 5.429744 6.116188 5.093239 6.803241 6.380137 6.777374 4.912520 5.083568 5.059626 7.564694 5.922697 7.187241 2.508607 3.091381 4.669121 5.880722 3.309966 2.553672 0.000000 7.955302 2.119130 4.074069 2.717218 4.217153 4.737459 4.073341 2.202861 4.964973 2.697073 2.781154 1.108119 5.914855 6.130301 5.085075 6.806603 6.373640 7.229288 5.807318 4.785445 5.162244 8.256652 7.024515 8.161540 3.108760 2.561600 4.554669 5.713573 2.628213 2.962605 1.792929 0.000000 4.313288 5.810137 2.919617 4.264153 10.649422 2.200707 3.491851 8.172885 3.090176 4.471665 9.347577 6.822896 3.488084 1.094472 3.991662 2.184081 3.474630 4.024368 4.141036 11.113112 11.749063 5.004713 5.093306 5.469807 8.380788 8.302864 4.130155 2.643461 9.436149 9.301452 6.795895 6.818517 0.000000 8.696895 3.094887 4.455333 4.272323 7.455726 3.470655 2.185861 5.088082 5.884204 2.998049 6.618568 4.570670 6.603939 3.991615 1.094361 3.468227 2.186381 7.866246 6.353093 7.465055 8.866049 8.764992 7.414172 8.558021 4.996305 4.801816 6.445549 6.212335 6.969541 7.037259 5.092792 5.075535 5.086016 0.000000 6.770142 6.372237 4.695561 5.713072 11.290460 3.406434 3.906553 8.776884 5.375959 5.306546 10.171046 7.705960 5.780980 2.163612 3.449455 1.095923 2.183571 6.406147 6.062298 11.512648 12.569302 7.197133 6.883782 7.412161 8.823298 8.688695 6.373354 5.042510 10.361082 10.324216 7.886443 7.890061 2.506454 4.360080 0.000000 8.599024 5.373917 5.265226 5.728680 9.967533 3.900816 3.421036 7.559994 6.429261 4.783356 9.072371 6.853616 6.998303 3.457386 2.171235 2.184172 1.095161 7.973591 6.947587 9.976113 11.362950 8.793536 7.858383 8.736022 7.470911 7.291116 7.266156 6.407003 9.367312 9.417385 7.242295 7.230228 4.360648 2.522949 2.494920 0.000000 12.739974 5.648840 8.762422 7.416203 2.177262 9.118139 8.029252 3.487705 9.759645 6.905768 2.793546 4.770611 10.650350 10.421545 8.430921 10.700553 9.801532 11.981221 10.328835 1.121137 2.808642 12.914704 11.375977 12.630252 3.989840 3.131466 9.324288 10.470370 2.616614 3.770076 5.453630 4.799175 11.283467 7.824698 11.754496 10.295090 0.000000 13.741858 6.315132 9.647249 8.286331 2.116654 9.918618 8.734353 4.030081 10.709799 7.663127 3.416691 5.520688 11.427140 11.205133 9.008356 11.386978 10.384487 12.786257 10.898257 1.104478 2.642015 13.590467 11.805220 13.129351 4.046992 3.863167 10.366165 11.506576 3.773245 4.204726 6.029780 5.864906 12.117372 8.288283 12.432349 10.792157 1.800727 0.000000 12.428314 4.743005 8.169920 6.868574 2.129837 8.317088 7.081061 2.712939 9.330648 6.104454 2.747584 4.191022 10.125671 9.559205 7.286092 9.677920 8.650946 11.513467 9.660730 1.102722 3.400175 12.385637 10.659380 11.987954 2.812341 2.250285 9.087120 10.068067 3.143481 3.753682 4.895049 4.591450 10.503509 6.553870 10.711407 9.048850 1.800839 1.781941 0.000000 13.619999 7.033025 9.961562 8.549828 2.121358 10.507633 9.518701 4.627131 10.793142 8.251831 3.401287 5.872644 11.318349 11.880954 10.071767 12.295578 11.475772 12.584351 10.709943 2.671563 1.104704 13.249536 11.457385 12.717685 4.645492 4.985820 10.308421 11.703188 3.809888 3.584197 5.997322 6.168571 12.675810 9.525663 13.378240 12.039922 3.146382 2.388725 3.647781 0.000000 12.647529 6.583478 9.205413 7.799212 2.181938 9.889342 9.031411 4.278314 9.917890 7.684301 2.796942 5.268710 10.579226 11.290419 9.744434 11.835321 11.141928 11.798623 10.168594 2.792045 1.120698 12.572850 11.034614 12.212705 4.709354 4.609265 9.303303 10.766562 2.683019 2.997162 5.466052 5.249350 12.012808 9.325804 12.928440 11.803464 2.694183 3.073333 3.826063 1.799166 0.000000 12.158890 6.274445 8.792914 7.396782 2.122516 9.501179 8.683643 4.052069 9.473123 7.327233 2.673132 4.946079 9.894190 10.901038 9.438346 11.478041 10.824997 11.097912 9.283247 3.398716 1.104819 11.708595 9.978505 11.183230 4.158706 4.740306 8.933171 10.430814 3.144044 2.317970 4.814546 5.204271 11.600855 9.063246 12.568848 11.512854 3.823981 3.641366 4.229107 1.787299 1.800155 0.000000 4.981457 4.321836 2.558088 2.718844 8.032299 3.221293 3.713823 5.963479 2.749180 3.393399 6.795822 4.635740 2.164659 4.075560 4.853288 5.101689 5.433428 3.404776 1.094875 8.962674 8.864640 3.919516 2.179732 3.442245 5.960981 6.634466 3.219985 3.726681 7.171839 6.328068 3.946101 4.961441 4.285442 5.523965 5.934010 6.426763 9.360376 9.872456 8.619516 9.765568 9.297094 8.408052 0.000000 2.888119 9.052451 5.914591 6.851207 12.685829 6.534949 7.774561 10.741717 4.748850 7.863182 11.353782 9.293884 3.460970 6.436759 8.789597 7.619415 8.706912 2.173995 3.918278 13.690430 13.288959 1.093779 3.444418 2.188159 10.890308 11.380343 5.147016 4.808855 11.499030 10.752745 8.618297 9.255798 5.680204 9.753205 7.860056 9.630351 13.935903 14.643762 13.448199 14.260903 13.544412 12.691758 5.013095 0.000000 5.726495 6.584888 4.944301 5.217006 9.692535 5.422593 5.974745 7.934531 4.740339 5.808276 8.618570 6.790613 3.452974 5.872034 6.874499 6.761885 7.218206 3.887861 2.173673 10.780725 10.361617 3.438889 1.095029 2.179331 7.715205 8.735210 5.203680 5.545649 9.139045 7.961129 5.914622 7.234733 5.829655 7.511037 7.354188 8.075563 11.311103 11.574665 10.501439 11.168470 10.909282 9.717687 2.508059 4.353803 0.000000 4.957046 8.673069 6.229093 6.867015 11.935793 6.761265 7.694569 10.155687 5.483468 7.686770 10.766750 8.876230 3.953225 6.856924 8.620401 7.866482 8.684940 3.420660 3.443875 13.043297 12.517379 2.173078 2.185203 1.095024 10.065832 10.924743 5.937242 5.955576 11.144961 10.070689 8.033458 9.116181 6.405607 9.431376 8.215706 9.546188 13.476175 13.886529 12.802789 13.381849 12.955576 11.828291 4.352580 2.517791 2.520503 0.000000 C19H22ClN3O 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 0 321.67579999999975 AuxInfo=1/0/N:20,21,23,17,24,16,8,19,15,22,14,11,12,9,13,7,18,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s1s13;s13;s5;s5;s18;s19;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2971491 0.0882235 0.0749041 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= 93234 LenC2= 14600 LenP2D= 44230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.95773674557 -1435.01222583194 -0.054489086366 -1435.22680109014 -0.214575258200 -1434.34428051335 0.882520576791 -1435.22243906622 -0.878158552875 -1435.32957113426 -0.107132068031 -1435.33270841731 -0.003137283052 -1435.33291145537 -0.000203038061 -1435.33298100874 -0.000069553372 -1435.33298897314 -0.000007964401 -1435.33295912141 0.000029851736 -1435.33296434269 -0.000005221282 -1435.33296272746 0.000001615225 -1435.33296463358 -0.000001906114 -1435.33296467584 -0.000000042260 -1435.33296467741 -0.000000001571 -1435.33296467749 -0.000000000080 -1435.33296467745 0.000000000035 -1435.33296468 18 1.429135808422e+03 -7.401664808004e+03 2.517156219491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652428 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= 660000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.86D+02 1.04D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.83D+02 2.79D+00. 138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.72D-01 8.70D-02. 138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 3.35D-04 1.05D-03. 89 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 8.50D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 9.16D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.77D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.767 4.873 237.352 13.542 3.032 185.570 496.516 22.928 422.030 51.775 24.922 357.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6409.800S Sun Nov 5 06:04:07 2017 -100.70934 -18.79447 -14.06599 -14.02228 -13.98833 -9.97823 -9.97313 -9.95344 -9.94909 -9.94677 -9.93688 -9.92542 -9.92208 -9.92109 -9.91852 -9.91820 -9.91356 -9.91256 -9.91111 -9.91055 -9.90877 -9.90735 -9.90352 -9.89385 -9.18834 -7.01383 -7.00052 -7.00018 -0.98381 -0.94757 -0.83412 -0.81879 -0.78005 -0.77847 -0.76319 -0.71613 -0.70687 -0.69044 -0.67916 -0.67287 -0.63905 -0.63411 -0.61805 -0.57465 -0.56830 -0.55354 -0.54836 -0.54169 -0.51609 -0.51289 -0.48230 -0.47063 -0.46337 -0.44564 -0.43870 -0.42787 -0.42033 -0.41595 -0.41177 -0.40967 -0.40234 -0.39800 -0.39315 -0.38830 -0.38664 -0.37954 -0.37487 -0.35560 -0.35087 -0.34362 -0.34172 -0.32925 -0.32641 -0.32277 -0.32147 -0.31724 -0.31199 -0.30657 -0.30247 -0.29541 -0.29491 -0.29348 -0.28346 -0.27398 -0.24704 -0.23888 -0.23337 -0.22638 -0.21765 -0.17736 -0.15918 -0.05936 -0.05294 -0.05027 -0.02537 -0.01859 0.02449 0.04221 0.07196 0.07520 0.08372 0.09353 0.09754 0.10375 0.10624 0.11008 0.11310 0.11632 0.11840 0.12467 0.12633 0.13234 0.13730 0.13832 0.14371 0.14563 0.14818 0.15176 0.15613 0.16441 0.16752 0.17630 0.17975 0.18257 0.18842 0.19708 0.20238 0.20549 0.20812 0.21180 0.21851 0.22721 0.22827 0.23409 0.24207 0.24376 0.24447 0.24932 0.25411 0.25899 0.26096 0.27130 0.27291 0.27592 0.28147 0.28704 0.29396 0.29539 0.30511 0.31683 0.32087 0.32500 0.32757 0.33251 0.33476 0.33657 0.34032 0.35119 0.35523 0.35785 0.36095 0.36492 0.36983 0.37414 0.37540 0.38100 0.38447 0.39214 0.39354 0.39660 0.40065 0.40263 0.40643 0.41102 0.41797 0.42507 0.42812 0.43983 0.44692 0.45323 0.46247 0.47496 0.48055 0.48442 0.49078 0.49849 0.50434 0.50644 0.51678 0.53595 0.54223 0.55939 0.56626 0.58657 0.59994 0.60509 0.60838 0.62378 0.62857 0.63896 0.65044 0.66013 0.67818 0.68244 0.68859 0.70417 0.70732 0.72420 0.73652 0.75926 0.77338 0.78898 0.79901 0.81969 0.82679 0.85257 0.85656 0.86555 0.88281 0.89837 0.90662 0.91133 0.91573 0.92545 0.94363 0.95095 0.96621 0.97985 0.98376 0.99183 1.00591 1.00698 1.01918 1.02234 1.03078 1.03783 1.07231 1.08944 1.09055 1.10917 1.12283 1.13119 1.13186 1.14546 1.15034 1.16603 1.18143 1.19172 1.19375 1.20861 1.24998 1.25383 1.26648 1.27047 1.28923 1.32455 1.34377 1.41036 1.44415 1.48302 1.49515 1.51686 1.55254 1.80538 5.87907 5.90798 5.92585 8.83329 22.27014 22.30076 22.49592 22.51293 22.52180 22.54781 22.56218 22.57598 22.59578 22.59881 22.60395 22.61693 22.65200 22.66237 22.67146 22.68253 22.70531 22.76897 22.78795 31.50386 31.53111 31.55058 41.56265 217.73811 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 Cl O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.070249 -0.255765 -0.219508 -0.105640 -0.080144 0.347356 0.037001 -0.415956 -0.535401 0.099133 -0.332591 -0.273966 0.556085 -0.347747 -0.349272 -0.201211 -0.247496 -0.330785 -0.350919 -0.626890 -0.614172 -0.227862 -0.236631 -0.227940 0.230623 0.222561 0.273129 0.243416 0.174835 0.205997 0.218946 0.216409 0.248117 0.254822 0.224450 0.225731 0.184729 0.220275 0.239735 0.222831 0.186339 0.224731 0.265875 0.256789 0.234159 0.236069 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 Cl O N N N C C C C C C C C C C C C C C C C C C C -0.070249 -0.255765 -0.219508 -0.105640 -0.080144 0.347356 0.037001 0.037228 -0.018856 0.099133 0.048241 0.161390 0.556085 -0.099630 -0.094450 0.023239 -0.021765 -0.330785 -0.085044 0.017849 0.019729 0.028927 -0.002472 0.008129 0.00000 1.51654151e-01 -3.76958535e-01 2.29777964e-01 2.96766925e+02 4.87338093e+00 2.37352291e+02 1.35417977e+01 3.03222090e+00 1.85570259e+02 -6.1823 -2.2622 -0.0016 -0.0012 -0.0004 4.7920 5.6002 13.2360 20.7599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1619 12.6104 20.7069 28.2074 39.0344 41.4410 82.9948 99.7430 114.5831 123.7272 137.1928 151.8214 166.1498 181.5528 202.0887 215.4334 236.0284 240.1239 246.0907 266.0379 288.7565 333.9381 353.9304 371.6892 392.2384 394.2801 425.0466 431.8532 439.1157 477.3935 496.3430 531.6659 552.4735 560.2798 587.6142 619.9764 632.9673 667.8243 695.1176 715.8019 747.0734 754.0690 756.6689 759.3617 772.2175 790.8422 807.6279 819.0359 852.4064 864.3682 872.0758 927.1669 934.5281 946.0856 958.2069 980.9801 990.5262 1005.9496 1012.3814 1022.6507 1033.3801 1036.3675 1039.4345 1069.2554 1081.7913 1085.0214 1093.2299 1100.0569 1124.4785 1138.6714 1143.0395 1159.3361 1172.3335 1176.0859 1185.9725 1202.4047 1218.1972 1260.2189 1261.0019 1270.9271 1271.1180 1287.3134 1299.2050 1299.8228 1337.3752 1349.0969 1367.8034 1380.6828 1382.0080 1385.2744 1411.8655 1419.2691 1425.3928 1426.9254 1442.6898 1444.9159 1461.9887 1462.7231 1465.1682 1472.9548 1476.0059 1478.4697 1483.9779 1486.4689 1490.7150 1508.6687 1577.6439 1585.2668 1608.1773 1627.9667 2817.0540 2841.2023 2858.1851 2979.4234 2997.3578 3009.3492 3010.4207 3018.2310 3031.3994 3035.7020 3065.2627 3076.6168 3079.2189 3089.3657 3131.3572 3137.2322 3145.8640 3150.1697 3159.1006 3163.0869 3171.1831 3175.9195 8.2141 4.9605 2.8549 4.1163 4.8143 4.9588 3.5619 1.8344 4.1153 4.6779 2.5341 5.1965 4.6260 4.5440 5.4372 4.8660 1.1626 2.0197 1.8865 2.5317 2.8895 2.2737 6.9878 3.1762 8.6335 6.9063 2.9632 2.8644 2.7457 3.0430 3.6083 5.4604 4.6734 5.3844 6.2224 6.1088 6.1144 6.5048 4.6725 4.9037 3.5051 3.5070 1.5987 1.3516 1.1373 4.6566 4.2958 4.8696 1.3974 1.3432 1.2206 3.1104 3.5845 1.3675 1.6285 1.3043 1.3488 2.2576 6.5316 2.5300 1.6636 3.6050 2.2104 2.4079 2.9151 2.7182 1.4080 1.5614 1.6897 1.6124 1.5515 1.3750 1.0783 1.4633 1.8406 2.2280 1.7381 2.0424 1.5097 1.5129 1.2540 1.3488 1.7837 1.3733 1.5906 2.1581 1.9079 1.6000 3.1311 3.5794 3.4892 1.1492 2.6807 2.7661 1.1703 1.2503 1.0639 1.0518 2.0743 1.1066 1.0707 1.0735 1.3714 1.7787 1.1949 4.8461 6.1186 7.2635 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