Gaussian 09 GINC-KIMIK2067 CBGUSER 000284817 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6790999999998 0 1 AuxInfo=1/0/N:20,21,19,22,14,15,23,17,10,8,18,13,24,11,16,9,7,12,1,3,5,6,4,2/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:48ClNNNN2N2C3CC3CC3C3C3CCC3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2;s7;s3s8;s7;s4s5s9;s6s9;s2;s2;s5s11;s11;s16;s13;s14;s15;s4;s17;s1s18s23;s8;s8;s10;s10;s3;s14;s14;s15;s15;s17;s20;s20;s20;s21;s21;s21;s18;s19;s19;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25492.inp" -scrdir="/scratch/" chk=000284817.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 000284817 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 35 14 14 14 14 14 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 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 2 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 8 14 15 7 10 29 6 12 22 12 16 13 9 11 10 25 26 12 13 27 28 16 17 19 20 30 31 21 32 33 18 23 34 24 41 42 43 44 35 36 37 38 39 40 45 46 47 24 48 1.7298 1.4966 1.5023 1.4999 1.3793 1.4839 1.0195 1.3782 1.3946 1.4686 1.361 1.3667 1.3531 1.4154 1.441 1.5439 1.113 1.1104 1.4487 1.4505 1.1158 1.1209 1.4476 1.4305 1.4796 1.5287 1.1116 1.1132 1.5287 1.1111 1.1148 1.4459 1.3694 1.0956 1.3612 1.092 1.099 1.0999 1.1056 1.0991 1.096 1.0952 1.0991 1.0954 1.0953 1.1053 1.1054 1.108 1.4255 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 8 14 7 7 10 6 6 12 12 4 3 3 9 2 2 2 10 10 25 7 7 12 3 3 3 8 8 27 7 7 16 4 4 5 6 6 9 2 2 2 20 20 30 2 2 2 21 21 32 5 5 11 11 11 23 16 16 24 13 13 13 42 42 43 14 14 14 35 35 36 15 15 15 38 38 39 4 4 4 45 45 46 17 17 24 1 1 18 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 15 15 10 29 29 12 22 22 16 13 9 11 11 10 25 26 25 26 26 12 13 13 8 27 28 27 28 28 16 17 17 5 9 9 9 19 19 20 30 31 30 31 31 21 32 33 32 33 33 11 18 18 23 34 34 24 41 41 42 43 44 43 44 44 35 36 37 36 37 37 38 39 40 39 40 40 45 46 47 46 47 47 24 48 48 18 23 23 111.1579 112.0584 111.7106 125.7351 117.304 115.4129 111.0892 121.1205 127.7442 114.7366 107.8325 117.2367 125.5809 117.1823 106.0952 110.3176 113.4772 109.6447 110.9452 106.375 118.072 137.2741 104.6423 110.3658 110.1583 109.7462 110.4506 109.4505 106.5941 118.7278 124.0861 117.1386 127.5382 106.2842 126.1572 110.1429 121.4197 128.4326 109.7405 112.7466 108.5315 110.206 108.9394 106.5538 110.1847 112.8624 107.7381 110.3619 108.9854 106.5449 124.6026 115.8615 119.5336 122.5608 119.0411 118.3648 119.1354 117.9321 122.9286 111.6079 111.4117 111.2121 109.3526 106.5052 106.5063 110.9829 112.1623 111.0236 106.8141 107.8056 107.839 110.871 112.3572 110.9741 106.9539 107.6978 107.7695 110.5281 110.7693 109.5343 108.2575 108.943 108.7617 118.7082 121.8075 119.4807 119.8967 117.5267 122.5718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 10 10 29 29 7 7 7 29 29 29 12 22 6 6 22 22 6 6 6 12 12 12 16 16 12 12 4 4 3 3 11 11 3 3 9 9 2 2 2 25 25 25 26 26 26 7 7 13 13 7 7 12 12 7 7 17 17 7 7 16 16 6 6 6 9 9 9 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 5 5 11 11 11 11 34 34 16 16 41 41 17 17 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 10 10 10 10 10 10 6 6 12 12 12 12 22 22 22 22 22 22 12 12 16 16 13 13 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 10 25 26 10 25 26 20 30 31 20 30 31 21 32 33 21 32 33 9 11 9 11 8 27 28 8 27 28 13 13 5 9 5 9 45 46 47 45 46 47 4 9 11 18 9 19 12 13 12 13 16 17 16 17 3 27 28 3 27 28 3 27 28 4 5 4 5 6 19 6 19 5 18 5 18 23 34 23 34 42 43 44 42 43 44 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 41 24 41 24 48 24 48 1 23 1 23 1 18 1 18 -91.937 149.3807 30.1335 142.273 23.5908 -95.6564 158.9191 -77.8261 39.9735 -75.0979 48.1569 165.9565 -71.9832 51.8881 169.2328 162.5295 -73.5992 43.7455 162.2276 -17.8031 -2.8755 177.0938 -169.1416 -46.9135 70.1519 -3.7914 118.4367 -124.4979 -0.9566 -178.6719 179.3641 0.9399 -3.1095 178.4663 -54.6306 65.3555 -174.6742 128.0655 -111.9484 8.0219 178.3744 -3.4991 0.8615 -178.5806 0.5721 179.8448 -173.966 4.5649 6.0621 -175.407 171.6424 -10.9402 -8.3884 169.029 -178.2155 59.7286 -57.3324 -59.0901 178.854 61.793 58.1139 -63.9421 178.997 178.4172 -0.0352 -0.5526 -179.0051 -178.6653 2.1269 -0.0051 -179.2128 5.1183 -175.4587 -172.4783 6.9447 177.1196 -5.0147 -5.4253 172.4404 117.3101 -120.1306 -1.4741 -63.5615 58.9978 177.6543 -50.5971 68.7925 -170.4822 -175.3341 -55.9446 64.7807 68.0971 -172.5133 -51.7881 -51.2793 68.3421 -170.9222 -176.5873 -56.9659 63.7699 66.7391 -173.6396 -52.9038 175.4928 -3.8118 -3.9794 176.716 0.7679 -179.9178 -177.1114 2.2028 179.9334 -0.8919 -0.7985 178.3762 -178.2358 2.571 2.4336 -176.7596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16036 LenP2D= 48855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.43D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00083 0.00182 0.00269 0.00309 0.00412 0.00490 0.00525 0.00939 0.01013 0.01250 0.01391 0.01511 0.01628 0.01640 0.01692 0.01711 0.01759 0.01823 0.01930 0.01983 0.02043 0.02094 0.02136 0.02201 0.02344 0.02751 0.02872 0.04084 0.04251 0.04449 0.04504 0.04664 0.05379 0.05400 0.05431 0.05495 0.05510 0.05581 0.05609 0.05659 0.07173 0.07360 0.07582 0.07695 0.08978 0.08995 0.09365 0.09467 0.12621 0.12880 0.12926 0.12954 0.15421 0.15523 0.15713 0.15834 0.15879 0.15993 0.16000 0.16002 0.16003 0.16016 0.16028 0.16054 0.16063 0.16128 0.16171 0.16228 0.18907 0.19952 0.20953 0.22181 0.22423 0.22493 0.22695 0.23512 0.24213 0.24396 0.24611 0.24862 0.24962 0.24987 0.25048 0.25127 0.25202 0.25705 0.27564 0.28654 0.29631 0.29720 0.31779 0.32073 0.32157 0.32240 0.32308 0.32373 0.32399 0.32570 0.32736 0.32843 0.32865 0.33031 0.33075 0.33093 0.33264 0.33398 0.33738 0.33770 0.33791 0.33881 0.34049 0.34159 0.34189 0.34233 0.34374 0.34532 0.34725 0.34865 0.35166 0.35990 0.36940 0.36975 0.37265 0.37958 0.39818 0.41528 0.43476 0.44537 0.44667 0.46840 0.49053 0.49404 0.50254 0.51424 0.52370 0.54551 0.68874 RFO step: Lambda=-6.31252821D-08. 1 2 3 0.00146329 0.00000164 0.00000000 0.00000151 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.45153 2.79381 2.81585 2.81170 2.62227 2.78757 1.93089 2.64955 2.62354 2.75490 2.54709 2.60840 2.57246 2.69451 2.74849 2.92566 2.09248 2.11402 2.72278 2.73633 2.08808 2.09266 2.77693 2.71641 2.84522 2.91069 2.11475 2.09058 2.91083 2.11564 2.08748 2.71699 2.63629 2.06139 2.61821 2.06433 2.09396 2.09426 2.08327 2.08572 2.08807 2.08969 2.08571 2.08944 2.08978 2.08541 2.08575 2.08128 2.69238 2.06576 1.96798 1.98740 1.97966 2.25831 2.00105 1.99587 1.94846 2.11182 2.22290 1.98499 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-0.00013 -0.00019 -0.00023 0.00053 0.00049 0.00068 0.00057 0.00053 0.00072 -0.00059 -0.00060 -0.00065 -0.00063 -0.00063 -0.00069 -0.00063 -0.00063 -0.00069 0.00105 0.00112 0.00112 0.00093 0.00101 0.00100 0.00101 0.00109 0.00108 -0.00021 -0.00013 -0.00007 0.00001 0.00001 -0.00012 0.00006 -0.00007 -0.00012 -0.00011 -0.00021 -0.00020 0.00015 0.00014 0.00028 0.00027 3.45156 2.79377 2.81583 2.81162 2.62223 2.78759 1.93090 2.64957 2.62362 2.75492 2.54712 2.60848 2.57250 2.69450 2.74847 2.92576 2.09246 2.11404 2.72276 2.73624 2.08803 2.09268 2.77694 2.71639 2.84525 2.91071 2.11473 2.09057 2.91090 2.11566 2.08748 2.71693 2.63629 2.06141 2.61820 2.06434 2.09397 2.09421 2.08326 2.08570 2.08806 2.08967 2.08570 2.08941 2.08977 2.08536 2.08580 2.08129 2.69233 2.06575 1.96798 1.98746 1.97970 2.25810 2.00114 1.99588 1.94845 2.11193 2.22280 1.98494 1.85500 2.07080 2.18466 2.02769 1.93423 1.90056 1.96177 1.89588 1.90502 1.86404 2.06891 2.37655 1.83714 1.91802 1.91246 1.96118 1.90985 1.87952 1.88182 2.07309 2.16004 2.04903 2.19499 1.85429 2.23348 1.92986 2.07749 2.27582 1.97298 1.93956 1.88055 1.91756 1.89336 1.85507 1.97097 1.94597 1.87534 1.91805 1.89248 1.85614 2.17473 2.02973 2.07859 2.13724 2.09710 2.04812 2.09598 2.04964 2.13739 1.95526 1.95742 1.90377 1.89096 1.87812 1.87499 1.92270 1.95545 1.92574 1.88380 1.89786 1.87657 1.92153 1.95683 1.92692 1.88385 1.89815 1.87478 1.92938 1.93153 1.87458 1.90146 1.91370 1.91306 2.07000 2.11210 2.10103 2.08809 2.06201 2.13292 -1.49121 2.70755 0.64572 2.50413 0.41971 -1.64212 2.66770 -1.44992 0.57579 -1.32377 0.84180 2.86751 -1.28360 0.88608 2.91349 2.71751 -1.39599 0.63142 2.72983 -0.42107 -0.14200 2.99028 -2.56084 -0.46171 1.62988 0.31165 2.41079 -1.78081 -0.00644 3.13855 3.11397 0.00150 -0.03127 3.13944 -1.03509 1.07317 -3.12232 2.11047 -2.06445 0.02324 3.13229 -0.04477 0.01750 -3.10631 0.00879 -3.13793 -3.08484 0.01342 0.06523 -3.11969 3.06290 -0.12859 -0.08779 3.00391 3.10068 0.99997 -1.04105 -1.09527 3.08721 1.04618 0.93106 -1.16965 3.07251 3.11421 0.00259 0.00371 -3.10790 -3.11007 0.03740 -0.00793 3.13954 0.04884 -3.11100 -3.04603 0.07731 3.13683 -0.04682 -0.05402 3.04552 2.07581 -2.07647 -0.00161 -1.07209 1.05882 3.13368 -1.01112 1.08618 -3.10677 3.09449 -1.09140 0.99884 1.07342 -3.11246 -1.02222 -1.01379 1.08370 -3.10980 3.08451 -1.10118 0.98850 1.06239 -3.12330 -1.03361 3.07918 -0.04220 -0.04566 3.11615 -0.00277 3.12712 -3.10342 0.02647 -3.13488 -0.01331 -0.01455 3.10702 -3.12293 0.03840 0.03028 -3.09158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.007960 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 8 14 15 7 10 29 6 12 22 12 16 13 9 11 10 25 26 12 13 27 28 16 17 19 20 30 31 21 32 33 18 23 34 24 41 42 43 44 35 36 37 38 39 40 45 46 47 24 48 1.8265 1.4784 1.4901 1.4879 1.3876 1.4751 1.0218 1.4021 1.3883 1.4578 1.3479 1.3803 1.3613 1.4259 1.4544 1.5482 1.1073 1.1187 1.4408 1.448 1.105 1.1074 1.4695 1.4375 1.5056 1.5403 1.1191 1.1063 1.5403 1.1196 1.1046 1.4378 1.3951 1.0908 1.3855 1.0924 1.1081 1.1082 1.1024 1.1037 1.105 1.1058 1.1037 1.1057 1.1059 1.1036 1.1037 1.1014 1.4247 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 8 14 7 7 10 6 6 12 12 4 3 3 9 2 2 2 10 10 25 7 7 12 3 3 3 8 8 27 7 7 16 4 4 5 6 6 9 2 2 2 20 20 30 2 2 2 21 21 32 5 5 11 11 11 23 16 16 24 13 13 13 42 42 43 14 14 14 35 35 36 15 15 15 38 38 39 4 4 4 45 45 46 17 17 24 1 1 18 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 15 15 10 29 29 12 22 22 16 13 9 11 11 10 25 26 25 26 26 12 13 13 8 27 28 27 28 28 16 17 17 5 9 9 9 19 19 20 30 31 30 31 31 21 32 33 32 33 33 11 18 18 23 34 34 24 41 41 42 43 44 43 44 44 35 36 37 36 37 37 38 39 40 39 40 40 45 46 47 46 47 47 24 48 48 18 23 23 112.7567 113.8694 113.4261 129.3915 114.6518 114.3547 111.6385 120.9984 127.3628 113.7315 106.285 118.6405 125.1794 116.1781 110.8273 108.8947 112.3983 108.6233 109.1528 106.799 118.5428 136.166 105.2577 109.8875 109.5736 112.3759 109.4319 107.6845 107.8197 118.7763 123.7641 117.4013 125.7671 106.2446 127.9639 110.5718 119.0326 130.3948 113.0444 111.1283 107.7477 109.8651 108.4839 106.2878 112.9284 111.4917 107.4469 109.8943 108.4376 106.3505 124.6062 116.2927 119.0936 122.4556 120.1546 117.3483 120.0923 117.4342 122.4629 112.0336 112.1522 109.0804 108.3425 107.6112 107.4188 110.162 112.04 110.3388 107.9335 108.7359 107.5204 110.106 112.1133 110.4036 107.9306 108.7541 107.4201 110.5573 110.6561 107.4058 108.9453 109.6382 109.6198 118.6031 121.0158 120.3778 119.6401 118.1449 122.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 10 10 29 29 7 7 7 29 29 29 12 22 6 6 22 22 6 6 6 12 12 12 16 16 12 12 4 4 3 3 11 11 3 3 9 9 2 2 2 25 25 25 26 26 26 7 7 13 13 7 7 12 12 7 7 17 17 7 7 16 16 6 6 6 9 9 9 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 5 5 11 11 11 11 34 34 16 16 41 41 17 17 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 10 10 10 10 10 10 6 6 12 12 12 12 22 22 22 22 22 22 12 12 16 16 13 13 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 10 25 26 10 25 26 20 30 31 20 30 31 21 32 33 21 32 33 9 11 9 11 8 27 28 8 27 28 13 13 5 9 5 9 45 46 47 45 46 47 4 9 11 18 9 19 12 13 12 13 16 17 16 17 3 27 28 3 27 28 3 27 28 4 5 4 5 6 19 6 19 5 18 5 18 23 34 23 34 42 43 44 42 43 44 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 41 24 41 24 48 24 48 1 23 1 23 1 18 1 -85.4317 155.14 37.0106 143.4918 24.0635 -94.066 152.8768 -83.0485 33.0159 -75.8248 48.2499 164.3143 -73.5187 50.7893 166.9496 155.7341 -79.958 36.2024 156.4384 -24.0989 -8.135 171.3277 -146.7776 -26.5055 93.3369 17.8331 138.1052 -102.0525 -0.3867 179.7748 178.4306 0.1119 -1.7435 179.9377 -59.5018 61.292 -179.0877 120.6871 -118.5191 1.1011 179.4838 -2.5637 1.0084 -177.9805 0.5063 -179.7893 -176.7609 0.7701 3.7285 -178.7405 175.5106 -7.3417 -5.0148 172.1329 177.6846 57.3266 -59.6151 -62.7242 176.9178 59.976 53.3731 -66.9849 176.0734 178.4181 0.1485 0.1903 -178.0793 -178.194 2.1454 -0.442 179.8973 2.7837 -178.2536 -174.5455 4.4171 179.7319 -2.6754 -3.084 174.5086 118.9047 -119.0011 -0.1311 -61.4587 60.6356 179.5055 -57.8994 62.2675 -177.9677 177.3368 -62.4962 57.2686 61.5385 -178.2946 -58.5298 -58.1462 62.0272 -178.2425 176.6758 -63.1508 56.5795 60.8126 -179.0141 -59.2837 176.4359 -2.4104 -2.6118 178.5419 -0.1597 179.1776 -177.8163 1.5211 -179.6083 -0.7561 -0.822 178.0303 -178.9396 2.1917 1.7186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6790999999998 AuxInfo=1/0/N:20,21,19,22,14,15,23,17,10,8,18,13,24,11,16,9,7,12,1,3,5,6,4,2/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:48ClNNNN2N2C3CC3CC3C3C3CCC3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2;s7;s3s8;s7;s4s5s9;s6s9;s2;s2;s5s11;s11;s16;s13;s14;s15;s4;s17;s1s18s23;s8;s8;s10;s10;s3;s14;s14;s15;s15;s17;s20;s20;s20;s21;s21;s21;s18;s19;s19;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.581318 0.000000 6.899458 3.758758 0.000000 7.528654 8.343458 4.654080 0.000000 5.061385 7.723547 4.294906 2.471894 0.000000 8.554948 7.988188 4.400596 1.378235 3.604279 0.000000 5.992140 4.964651 1.379284 3.601852 2.921598 3.703301 0.000000 8.361474 1.496569 2.485996 7.016958 6.680285 6.562958 3.810766 0.000000 6.741122 6.108272 2.385912 2.275288 2.505522 2.299282 1.415361 4.803047 0.000000 6.863838 2.429912 1.483900 6.036577 5.322946 5.849450 2.548550 1.543901 3.780869 0.000000 4.552920 5.457267 2.508328 4.133330 2.492109 4.646175 1.440975 4.605683 2.437835 3.106384 0.000000 6.276915 7.361959 3.701326 1.394650 1.360973 2.286448 2.455987 6.140619 1.448725 4.975861 2.758700 0.000000 8.172840 6.667322 3.122791 2.207434 3.621673 1.353147 2.668971 5.228328 1.450487 4.576963 3.870521 2.294579 0.000000 8.863023 1.502257 4.510930 8.794649 8.137884 8.485098 5.586458 2.473751 6.671056 3.223176 6.009362 7.833036 7.232285 0.000000 9.831847 1.499905 4.862529 9.467201 9.000235 8.982788 6.153167 2.485044 7.229764 3.685693 6.725683 8.555969 7.634414 2.484657 0.000000 4.025088 6.859507 3.785137 3.640200 1.366700 4.547097 2.485425 5.995547 2.789506 4.516609 1.447637 2.297123 4.181509 7.297187 8.159615 0.000000 3.973535 5.009963 3.053777 5.553936 3.741433 6.033379 2.536356 4.517337 3.776920 2.994998 1.430474 4.176257 5.158444 5.611100 6.241390 2.455826 0.000000 2.681813 7.637184 4.997033 4.849460 2.383827 5.894266 3.806373 6.987432 4.235426 5.454590 2.500007 3.609097 5.618944 7.999570 8.958121 1.445946 2.817109 0.000000 9.303984 6.266146 3.249669 3.621268 5.038091 2.471347 3.415929 4.772002 2.638388 4.565329 4.810510 3.747626 1.479581 6.890119 7.017993 5.420277 5.909450 6.865092 0.000000 8.918271 2.478920 5.690400 9.972660 9.024764 9.791291 6.643287 3.783270 7.843781 4.275401 6.793748 8.905017 8.556215 1.528703 3.098948 8.036253 6.121578 8.508460 8.323173 0.000000 9.734665 2.483703 4.997486 9.560550 9.045353 9.099521 6.224220 3.075122 7.317713 3.967872 6.728167 8.627123 7.754578 3.807766 1.528656 8.171914 6.149991 8.939099 7.165364 4.272906 0.000000 8.012441 9.778150 6.098072 1.468611 3.124540 2.479639 4.976029 8.472084 3.714886 7.452332 5.283090 2.570880 3.604033 10.180345 10.925968 4.471715 6.670642 5.409447 4.928154 11.322885 11.010619 0.000000 2.702523 6.004168 4.415871 6.365190 4.194489 7.048359 3.789250 5.728032 4.888635 4.241613 2.455597 4.975897 6.320425 6.483604 7.222799 2.833329 1.369382 2.444197 7.193621 6.730859 7.101045 7.292169 0.000000 1.729802 7.251541 5.209521 6.037726 3.627303 6.959463 4.263895 6.846933 5.044905 5.315426 2.824409 4.715366 6.486850 7.624646 8.532237 2.420742 2.404730 1.361154 7.583014 7.916732 8.458876 6.715923 1.425532 0.000000 8.906409 2.152981 2.731797 7.152244 7.015542 6.575310 4.094373 1.113035 4.965547 2.185839 5.006539 6.366703 5.222868 3.383938 2.519327 6.403298 4.965766 7.462493 4.578319 4.615337 2.658795 8.620088 6.222217 7.357438 0.000000 8.919286 2.190147 2.743116 6.847000 6.786965 6.277900 4.015939 1.110394 4.772862 2.200516 4.985667 6.119431 4.985396 2.586139 3.083815 6.270220 5.141425 7.353432 4.399932 4.085220 3.936947 8.285619 6.376327 7.365435 1.780080 0.000000 6.408988 2.676054 2.142023 6.184587 5.230023 6.150781 2.810464 2.198310 4.049575 1.115835 3.061847 5.059894 4.976456 2.955409 4.132015 4.348534 2.870404 5.136984 5.143745 3.861859 4.663341 7.532425 3.942749 4.945015 3.116099 2.578405 0.000000 6.443855 2.642428 2.140596 6.533414 5.554050 6.456927 2.946755 2.189165 4.288766 1.120860 3.139629 5.376553 5.215079 3.677646 3.712698 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4.162124 4.126172 3.999654 7.865964 6.315835 7.228052 1.787064 0.000000 6.488180 2.720531 2.118736 6.185021 5.245932 6.169528 2.768814 2.180851 4.046726 1.104966 2.989292 5.052322 4.973753 2.943888 4.166122 4.335147 2.724762 5.117513 5.182494 3.845040 4.777209 7.516595 3.859606 4.909130 3.085574 2.559850 0.000000 7.057157 2.712384 2.155455 6.724027 5.923126 6.570263 3.168580 2.159824 4.469536 1.107390 3.533224 5.626184 5.276465 3.680397 3.788353 5.001340 3.080137 5.805210 5.258781 4.451655 3.796006 8.117716 4.261304 5.493053 2.473029 3.086162 1.787785 0.000000 7.998054 3.960028 1.021783 4.639616 4.825675 4.096452 2.037743 2.505489 2.522684 2.112614 3.389740 3.955397 2.736828 4.780704 4.841724 4.552454 4.055363 5.848843 2.488939 6.106968 5.075486 6.097444 5.447114 6.189411 2.434877 2.526263 2.920780 2.772453 0.000000 9.846312 2.162132 5.060729 8.839488 8.500323 8.427721 6.052999 2.946478 6.916198 3.994978 6.634444 8.048303 7.250760 1.119079 2.689016 7.838145 6.474003 8.642770 6.826207 2.190026 4.200479 10.156943 7.437550 8.449533 3.729536 2.731950 3.787893 4.576460 5.183931 0.000000 8.068115 2.109311 3.960000 7.724393 7.025997 7.551456 4.735739 2.513152 5.757793 2.845755 5.064393 6.762894 6.393489 1.106285 3.405090 6.237438 4.813297 6.935167 6.313764 2.162580 4.622552 9.014765 5.704713 6.689409 3.589401 2.470382 2.261160 3.490203 4.393754 1.780628 0.000000 11.109747 2.165125 5.114296 9.257159 9.294412 8.552183 6.439953 2.713640 7.222276 4.197394 7.340550 8.592987 7.262904 2.942829 1.119551 8.710943 7.234775 9.709703 6.401035 3.885680 2.190822 10.681356 8.405530 9.558321 2.574521 2.940295 4.679890 4.445069 4.863331 2.733108 3.792241 0.000000 10.837338 2.102292 5.811314 10.241187 9.877926 9.724693 7.074529 3.399673 8.095233 4.554033 7.677211 9.389613 8.407862 2.543598 1.104648 9.080024 7.247265 9.867020 7.760170 2.732442 2.160835 11.661636 8.217783 9.474579 3.586195 3.897389 4.776866 4.557041 5.849440 2.656580 3.617611 1.780433 0.000000 4.925836 4.428566 2.786161 6.204650 4.697341 6.505892 2.806838 3.923782 4.200068 2.420966 2.198087 4.882445 5.445772 4.876845 5.718573 3.482271 1.090840 3.921107 5.990931 5.383956 5.844009 7.417971 2.129400 3.401938 4.461507 4.531982 2.181028 2.134553 3.769737 5.851311 4.284945 6.406018 6.324937 0.000000 8.293849 2.777337 5.513695 9.709662 8.624099 9.644497 6.334760 3.950350 7.606326 4.079898 6.315380 8.579024 8.421985 2.182322 3.602495 7.555613 5.499475 7.931790 8.352345 1.103715 4.429117 11.008244 6.036462 7.256628 4.774774 4.482136 3.571134 4.031168 6.086058 3.107122 2.509497 4.489130 3.277341 4.717347 0.000000 10.041184 2.839813 6.388419 10.665184 9.899893 10.395040 7.409401 4.274752 8.560395 4.980959 7.662757 9.667438 9.138471 2.206964 2.949588 8.954470 7.019463 9.486169 8.796615 1.104960 3.993977 12.008870 7.707838 8.921948 4.916698 4.674082 4.715652 5.022800 6.721243 2.571808 3.100670 3.664685 2.162483 6.191768 1.786103 0.000000 9.206396 3.476561 6.332148 10.141881 9.223957 10.029795 7.096542 4.603987 8.199675 5.033538 7.179119 9.126256 8.885969 2.186152 4.155345 8.295124 6.592886 8.712476 8.769950 1.105815 5.381686 11.383723 7.140498 8.184366 5.519331 4.734662 4.415738 5.316237 6.797354 2.513011 2.493451 4.710005 3.644554 5.983174 1.795852 1.783100 0.000000 10.201614 2.774880 5.359964 10.007051 9.507347 9.549070 6.636092 3.566632 7.764956 4.185546 7.148519 9.070130 8.188378 3.990234 2.181668 8.616741 6.550156 9.356405 7.606713 4.167910 1.103708 11.452088 7.497256 8.859534 3.323644 4.549846 4.734025 3.619871 5.454543 4.594376 4.742308 3.107143 2.502395 5.490010 4.028990 3.847550 5.267526 0.000000 10.470156 2.835965 4.571836 8.983437 8.882766 8.338969 5.934130 2.918840 6.832295 3.776054 6.764086 8.226343 6.992670 4.287218 2.208493 8.207927 6.511173 9.171271 6.200205 5.030464 1.105681 10.439367 7.678527 8.927948 2.170307 3.777889 4.631079 3.439442 4.357053 4.682178 4.903512 2.578281 3.100230 5.553666 5.081079 4.885901 6.090335 1.786647 0.000000 11.774208 3.474066 6.181890 10.629999 10.503670 9.955372 7.552490 4.135919 8.479031 5.200206 8.319227 9.873385 8.613576 4.631592 2.187080 9.777471 7.946227 10.673557 7.744775 5.019901 1.105863 12.087445 9.019870 10.326867 3.618162 4.859909 5.861461 4.888118 5.993018 4.835102 5.530324 2.510409 2.497929 6.940259 5.231990 4.493699 6.040485 1.796089 1.782576 0.000000 2.951254 8.857501 5.960311 4.933824 2.566923 6.168411 4.683009 8.020440 4.831916 6.609567 3.482839 3.904818 6.111362 8.860809 10.274688 2.169738 3.924012 1.092398 7.502371 9.469040 10.638434 5.167524 3.461665 2.176625 8.602949 8.045479 6.139699 6.875169 6.720365 9.572691 7.875851 10.706870 10.905423 5.013136 8.940190 10.492074 9.636064 10.440354 10.215164 11.734176 0.000000 9.600421 5.326066 3.136745 4.277271 5.468850 3.212481 3.548029 3.918735 3.060497 4.128543 4.972288 4.260187 2.178645 5.880262 5.962421 5.719842 5.976801 7.131404 1.108076 7.386891 6.433268 5.592179 7.310845 7.785684 3.772465 3.289419 4.705850 4.969786 2.299451 5.860290 5.499155 5.552303 6.946520 5.896174 7.647013 7.961702 7.912631 7.092164 5.730744 7.148780 7.791969 0.000000 9.576574 5.893210 3.184001 4.281437 5.481148 3.214441 3.559294 4.442559 3.057773 4.372419 4.961983 4.261755 2.180236 6.775970 6.430701 5.723064 5.924103 7.131081 1.108235 8.192877 6.479403 5.597993 7.257917 7.761891 3.976331 4.240510 5.188898 4.885123 2.278058 6.956896 6.472244 6.161800 7.507746 5.804526 8.274182 8.706507 8.878964 7.045393 5.562206 7.174751 7.804160 1.796919 0.000000 10.383880 7.017141 4.409369 3.897487 5.726355 2.530994 4.485969 5.580164 3.530437 5.629699 5.851421 4.385288 2.137150 7.651575 7.569576 6.308732 7.025196 7.742819 1.102421 9.148752 7.852553 4.982712 8.301165 8.589446 5.273093 5.051009 6.254212 6.341862 3.575573 7.635939 7.255852 7.124197 8.594677 7.080443 9.361887 9.712105 9.688175 8.516162 7.018194 8.496853 8.244395 1.783913 1.781848 0.000000 8.744000 9.978118 6.640426 2.114932 3.812683 2.800588 5.574093 8.647244 4.276023 7.950202 5.949056 3.267043 3.997444 10.105971 11.077817 5.151433 7.359985 6.073160 5.200408 11.365364 11.596427 1.103552 8.005307 7.413538 8.887507 8.088570 7.954669 8.707164 6.567910 10.274553 9.229024 10.915668 11.952223 8.101916 11.360505 12.274275 11.569621 11.954232 10.912103 12.497816 5.850404 5.734683 6.012934 5.107824 0.000000 8.691251 10.295811 6.663980 2.116295 3.807844 2.814209 5.576989 8.901968 4.272329 8.079656 5.928152 3.256823 4.007464 10.653868 11.343779 5.135213 7.304245 6.047956 5.216509 11.904315 11.629686 1.103729 7.939096 7.365581 8.984025 8.526331 8.246336 8.658254 6.566630 10.941364 9.839475 11.247826 12.292947 8.026129 11.788783 12.771068 12.248928 11.931448 10.833292 12.522151 5.837398 6.024453 5.753965 5.128383 1.796370 0.000000 7.243744 9.885326 6.354624 2.073372 2.610591 3.372191 5.081094 8.608302 4.001205 7.627515 5.063693 2.630411 4.274908 10.054369 11.093252 3.977849 6.381252 4.668395 5.714547 11.175584 11.503772 1.101366 6.809158 6.044500 8.900770 8.243861 7.561473 8.230476 6.512995 10.411435 9.128314 11.110940 11.950854 7.252442 10.997791 12.128222 11.410994 11.700296 10.827472 12.478765 4.308325 6.313463 6.324482 5.902924 1.802161 1.802102 0.000000 2.916735 6.463917 5.125470 7.454297 5.332568 8.127578 4.719071 6.234741 5.908907 4.797844 3.474607 6.069103 7.317157 6.584836 7.772407 3.958490 2.170894 3.442183 8.144421 6.652592 7.911616 8.373531 1.093151 2.190913 6.867588 6.782316 4.243215 4.477966 6.131719 7.609402 5.908728 8.573630 8.167605 2.459803 5.774722 7.509819 7.008538 7.347585 7.770825 8.981857 4.358008 8.121406 8.045878 9.193787 9.097943 9.013040 7.891410 0.000000 0.2139119 0.1294697 0.0857714 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= 279 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 15946 LenP2D= 48587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.49D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 280 280 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1432.28891405070 -1432.37757563498 -0.088661584284 -1432.62033105814 -0.242755423159 -1431.68837190204 0.931959156098 -1432.59259577358 -0.904223871540 -1432.70935503841 -0.116759264832 -1432.71170564797 -0.002350609553 -1432.71200843171 -0.000302783749 -1432.71223197301 -0.000223541299 -1432.71223810614 -0.000006133127 -1432.71220952279 0.000028583354 -1432.71221697867 -0.000007455886 -1432.71221537384 0.000001604832 -1432.71221731214 -0.000001938299 -1432.71221732165 -0.000000009514 -1432.71221732325 -0.000000001596 -1432.71221732337 -0.000000000122 -1432.71221732339 -0.000000000022 -1432.71221732 18 1.427112118940e+03 -7.608161876979e+03 2.621325761229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. 2.14650514e+00 1.46096867e+00 2.66272163e-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 47 48 17 7 7 7 7 7 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 1 1 -0.007958344 -0.043891004 -0.004453668 0.003802748 0.017237179 0.010537010 0.013367738 -0.009730321 -0.000356757 -0.006607128 -0.018940954 -0.001183640 -0.012339667 0.017596418 0.005476427 -0.001587050 0.019176490 0.002284540 0.001683658 0.010515379 -0.000803873 0.000274558 -0.010412941 -0.008830934 -0.020914017 0.000660371 0.003014442 -0.005822811 0.003235823 -0.007786571 0.003657937 0.001109968 -0.000471144 0.006328345 -0.010836090 -0.002285677 -0.002786984 -0.016602040 -0.000106668 -0.006121079 -0.006765885 -0.005624997 0.001566249 -0.011600670 0.000343034 -0.009129536 -0.008310259 0.001453320 0.013607280 0.014719944 -0.000478000 -0.009401828 0.021103620 0.006009968 0.000685227 0.015363262 0.000220112 0.001183542 -0.004495763 0.001629173 0.002226688 -0.001872485 -0.003591844 -0.000217912 -0.000696957 0.000420863 -0.004404198 -0.011668125 -0.002290376 0.017299687 0.015659736 -0.001997681 -0.000126947 -0.004463010 0.002372375 0.000297975 0.000342520 0.003944320 0.000432120 0.003054383 -0.003278458 0.006740612 0.011615790 0.009871981 -0.001769835 0.000245644 0.000416618 0.000897800 0.004007180 0.000355127 0.002755061 0.001279951 -0.003497316 -0.000663207 0.003551581 0.002551162 -0.005867306 0.002958667 -0.001647392 -0.005555866 -0.006151951 0.001310591 -0.003707599 -0.001025007 -0.001672568 0.005416578 0.001586810 -0.000480349 0.001879136 -0.001614227 0.006665029 0.000235618 -0.003990200 0.001198014 -0.004077078 0.004724358 -0.001911243 0.005202968 0.003691209 -0.002987245 -0.000366680 0.000919360 -0.000409087 0.005637284 -0.000064003 0.003239088 0.004070520 0.000215193 -0.003691616 -0.001348106 -0.002557932 0.000179189 0.002082796 -0.000207328 -0.000787732 0.001166378 -0.000046376 -0.000141753 0.005200224 0.003334331 -0.000971051 0.003074451 -0.001961639 -0.001754742 0.043891004 0.007697341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.72784613402 -1432.72786299917 -0.000016865150 -1432.72786297600 0.000000023171 -1432.72786302960 -0.000000053599 -1432.72786306395 -0.000000034358 -1432.72786306839 -0.000000004441 -1432.72786306847 -0.000000000078 -1432.72786306848 -0.000000000008 -1432.72786307 8 1.426592191275e+03 -7.574603749150e+03 2.604737051313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695800 -14.060729 -14.038314 -14.022545 -14.000930 -13.985423 -9.977491 -9.964146 -9.962703 -9.948185 -9.948034 -9.941825 -9.938786 -9.930568 -9.930352 -9.926693 -9.925141 -9.917579 -9.913979 -9.913452 -9.908932 -9.907055 -9.893290 -9.890928 -9.174823 -7.000493 -6.986964 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34.862205 57.412637 57.410278 57.402660 57.410373 57.410933 57.403871 57.394822 57.409096 57.414716 57.386804 57.395184 57.383817 57.384298 57.397466 57.397493 57.399600 57.392342 57.379376 80.090385 80.071383 80.070294 80.047654 80.066614 561.924950 1.426592191275D+03 PT12858.600S 2018-03-29T10:54:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl N N N N N 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 H H -0.019996 -0.106773 -0.433801 -0.181617 -0.034916 -0.055414 0.323305 -0.450190 -0.141287 -0.328888 0.269813 -0.017413 0.123748 -0.330014 -0.324122 -0.022390 -0.238608 -0.315455 -0.818730 -0.688300 -0.686653 -0.619241 -0.320057 -0.146748 0.215863 0.214603 0.241096 0.227251 0.340529 0.197027 0.206982 0.191754 0.207567 0.195373 0.235181 0.211740 0.216958 0.234322 0.208396 0.218392 0.285289 0.222738 0.233311 0.264617 0.240317 0.239577 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6PY 6PZ 6 N 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 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 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|47 H 1S|2S|48 H 1S|2S 0.74383 1.22402 0.97457 1.01038 1.08736 0.92719 1.80203 1.78312 1.80243 0.22743 0.22887 0.22789 0.91333 0.67300 0.91327 0.95151 0.59219 0.98165 1.15938 0.83094 0.82670 0.75644 0.88722 1.08457 1.04125 0.04166 0.26433 0.20990 1.15907 0.83122 0.81142 0.75141 0.94517 0.97967 1.19574 0.08776 0.18144 0.46948 1.15921 0.83096 0.82651 0.73680 0.98713 0.92290 1.14942 0.10840 0.09106 0.38568 1.15967 0.83036 0.87490 0.77052 1.08869 0.93054 0.92957 0.25646 -0.09187 0.29436 1.16007 0.82998 0.90914 0.82260 0.93203 0.97673 0.90861 0.07327 0.16276 0.28833 1.17440 0.81378 0.76329 0.34529 0.85215 0.93605 0.77266 -0.02822 -0.09459 0.16770 1.17433 0.81415 0.72788 0.67392 0.81837 0.87764 0.93545 0.05790 0.15519 0.20431 1.17416 0.81387 0.73742 0.49977 0.90372 0.90180 0.86535 0.04084 -0.06463 0.24808 1.17434 0.81416 0.73472 0.63608 0.77693 0.90320 0.94951 0.04438 0.11799 0.21411 1.17426 0.81389 0.74314 0.45373 0.89519 0.89299 0.83908 -0.14596 -0.11600 0.17550 1.17430 0.81392 0.77029 0.25223 0.88002 0.87933 0.82939 0.15687 0.03473 0.19445 1.17433 0.81398 0.75842 0.36180 0.85665 0.90011 0.82281 -0.01222 -0.00786 0.21626 1.17436 0.81425 0.73429 0.61929 0.92657 0.88736 0.80614 0.14858 0.12089 0.09809 1.17435 0.81427 0.73416 0.61588 0.84836 0.88597 0.88763 0.12880 0.14905 0.08957 1.17440 0.81382 0.76268 0.42253 0.87047 0.91021 0.78568 0.13284 -0.07178 0.21775 1.17436 0.81398 0.75159 0.55423 0.92104 0.91691 0.78239 0.17979 -0.01042 0.22376 1.17434 0.81398 0.75043 0.54550 0.93329 0.89924 0.79649 0.14199 0.05146 0.20048 1.17418 0.81432 0.72269 0.72119 0.91102 0.90785 0.91976 0.22428 0.21491 0.19622 1.17425 0.81435 0.72701 0.67696 0.89800 0.88430 0.92343 0.18079 0.16838 0.22130 1.17426 0.81435 0.72716 0.67814 0.91509 0.92718 0.86244 0.21679 0.23261 0.12147 1.17422 0.81438 0.73566 0.70130 0.76769 0.98486 0.94951 0.09025 0.20579 0.19988 1.17434 0.81407 0.74639 0.55074 0.88925 0.93141 0.80728 0.04399 0.12210 0.22561 1.17451 0.81393 0.74905 0.68395 0.93021 0.76093 0.83896 -0.00625 -0.05297 0.21759 0.51647 0.27138 0.51130 0.27643 0.51405 0.24217 0.51361 0.25347 0.50041 0.16610 0.51265 0.29194 0.51811 0.27387 0.51303 0.29688 0.51762 0.27287 0.52074 0.22897 0.50888 0.26350 0.51223 0.27906 0.50905 0.27876 0.50880 0.26053 0.51276 0.28297 0.50906 0.27860 0.50857 0.20539 0.50808 0.26558 0.50841 0.26624 0.50525 0.22978 0.51003 0.25108 0.51006 0.25073 0.50496 0.23229 0.51229 0.23372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl N N N N N 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 H H -0.064072 -0.102397 -0.412385 -0.198066 -0.043209 -0.063511 0.297488 -0.439140 -0.120387 -0.365405 0.274177 0.014478 0.115736 -0.329817 -0.328042 -0.018620 -0.307626 -0.307192 -0.806420 -0.668755 -0.669486 -0.623542 -0.305166 -0.109906 0.212145 0.212273 0.243778 0.232914 0.333489 0.195414 0.208017 0.190091 0.209516 0.250295 0.227621 0.208710 0.212183 0.230673 0.204276 0.212340 0.286040 0.226340 0.225346 0.264974 0.238890 0.239210 0.262743 0.253987 0.00000 2.18048392e+00 1.48824296e+00 1.03225989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5422 3.7827 0.2624 6.7152 -138.9055 -163.1873 -151.9050 -0.2282 -1.0977 -2.4724 12.4271 -11.8547 -0.5724 -0.2282 -1.0977 -2.4724 -2.9428 167.3533 40.3474 57.9043 65.9716 37.2978 2.1148 37.2655 5.4852 2.7564 -9001.2265 -6324.8050 -773.2409 -518.2387 -12.8872 -571.9502 -295.2903 34.2447 -250.7903 -2700.6231 -1734.2929 -1127.1386 -98.8269 -20.9863 -201.6751 0 -1432.7278631 9.327E-9 1.917E-5 9.2392239,-8.8136641,-0.4255598,-0.1696487,-0.8161456,-1.8381341 C01 [X(C18H24Cl1N5)] 2.1804839 1.488243 0.103226 @ -0.000005069 0.000001396 -0.000002540 0.000016421 0.000006680 -0.000025750 -0.000040443 0.000000770 -0.000011351 -0.000029142 0.000046280 -0.000017443 -0.000036280 0.000004331 0.000011161 -0.000002477 0.000016526 0.000024737 0.000025736 0.000006633 -0.000003892 0.000051959 0.000010480 0.000028743 -0.000021990 0.000040241 -0.000016442 -0.000016040 -0.000031704 0.000021073 0.000007060 0.000001607 0.000003948 0.000055042 -0.000024818 0.000032967 0.000033764 -0.000054801 -0.000006829 -0.000002315 0.000020440 -0.000011265 -0.000049273 -0.000030770 0.000042709 0.000028832 -0.000041453 -0.000016735 -0.000019385 0.000023854 -0.000000711 -0.000009063 -0.000011394 -0.000001074 0.000010935 0.000030869 -0.000037791 0.000002176 -0.000017576 -0.000009692 -0.000008900 0.000004583 -0.000036581 -0.000004677 -0.000009796 -0.000011870 -0.000023565 -0.000039630 0.000001984 0.000027172 0.000060096 -0.000010227 0.000008295 -0.000015240 0.000012447 -0.000016335 0.000008892 0.000013786 0.000009076 0.000009141 -0.000009763 -0.000022672 -0.000004477 -0.000020143 0.000012028 0.000002538 0.000001589 -0.000004456 -0.000007408 0.000003455 0.000004125 -0.000008064 0.000002096 0.000005697 0.000006310 0.000004863 0.000007663 0.000004307 -0.000007872 0.000008230 0.000000225 -0.000004506 0.000001678 0.000001599 0.000004670 -0.000011537 -0.000011020 0.000004311 -0.000001134 0.000007110 -0.000006837 0.000000067 -0.000002580 0.000016802 0.000027908 0.000007094 0.000003858 -0.000005468 -0.000006625 0.000005112 0.000000935 -0.000000953 -0.000009298 -0.000002667 -0.000006108 0.000004541 -0.000006824 -0.000004958 0.000018239 0.000003596 -0.000007147 0.000026644 0.000004579 0.000003590 -0.000001791 -0.000007035 0.000000114 -0.000001260 -0.000002687 -0.000001762 -0.000001017 -0.000003535 0.000012579 -0.000007057 321.6790999999998 AuxInfo=1/0/N:20,21,19,22,14,15,23,17,10,8,18,13,24,11,16,9,7,12,1,3,5,6,4,2/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:48ClNNNN2N2C3CC3CC3C3C3CCC3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2;s7;s3s8;s7;s4s5s9;s6s9;s2;s2;s5s11;s11;s16;s13;s14;s15;s4;s17;s1s18s23;s8;s8;s10;s10;s3;s14;s14;s15;s15;s17;s20;s20;s20;s21;s21;s21;s18;s19;s19;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000284817 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6790999999998 0 1 AuxInfo=1/0/N:20,21,19,22,14,15,23,17,10,8,18,13,24,11,16,9,7,12,1,3,5,6,4,2/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:48ClNNNN2N2C3CC3CC3C3C3CCC3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2;s7;s3s8;s7;s4s5s9;s6s9;s2;s2;s5s11;s11;s16;s13;s14;s15;s4;s17;s1s18s23;s8;s8;s10;s10;s3;s14;s14;s15;s15;s17;s20;s20;s20;s21;s21;s21;s18;s19;s19;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26578.inp" -scrdir="/scratch/" chk=000284817-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 000284817 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 35 14 14 14 14 14 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 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 2 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000052 0.082433 0.024966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.5466657792 296 684 296 92 92 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6790999999998 AuxInfo=1/0/N:20,21,19,22,14,15,23,17,10,8,18,13,24,11,16,9,7,12,1,3,5,6,4,2/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:48ClNNNN2N2C3CC3CC3C3C3CCC3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2;s7;s3s8;s7;s4s5s9;s6s9;s2;s2;s5s11;s11;s16;s13;s14;s15;s4;s17;s1s18s23;s8;s8;s10;s10;s3;s14;s14;s15;s15;s17;s20;s20;s20;s21;s21;s21;s18;s19;s19;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.016927 0.000000 7.040090 3.781264 0.000000 7.603495 8.229342 4.677849 0.000000 5.171589 7.776401 4.342033 2.435494 0.000000 8.672237 7.823315 4.436040 1.402080 3.605170 0.000000 6.128839 4.994151 1.387645 3.603603 2.957401 3.721123 0.000000 8.601160 1.478420 2.475204 6.861779 6.633490 6.386561 3.766961 0.000000 6.855138 6.059409 2.419798 2.263305 2.506409 2.309776 1.425874 4.703273 0.000000 7.126953 2.492040 1.475116 6.055784 5.422718 5.852767 2.588352 1.548195 3.811087 0.000000 4.674897 5.595387 2.523198 4.127174 2.523604 4.668334 1.454439 4.629432 2.445060 3.199249 0.000000 6.369186 7.318738 3.726728 1.388315 1.347864 2.308422 2.464224 6.030674 1.440831 5.018312 2.757521 0.000000 8.283956 6.508645 3.142906 2.211187 3.616091 1.361286 2.666184 5.058165 1.448005 4.557314 3.874462 2.295820 0.000000 8.939727 1.490081 4.482315 8.541732 7.958791 8.245384 5.466213 2.471915 6.500267 3.233068 5.898458 7.616600 7.022136 0.000000 10.418542 1.487889 4.892173 9.323514 9.082969 8.755438 6.209800 2.485917 7.175740 3.745960 6.935204 8.514892 7.425623 2.489382 0.000000 4.132207 6.990093 3.824594 3.616990 1.380308 4.560160 2.516452 6.004180 2.793154 4.633221 1.469489 2.284619 4.182621 7.161795 8.353169 0.000000 4.094559 5.274484 3.057063 5.558764 3.781925 6.067828 2.550610 4.632804 3.795148 3.102295 1.437461 4.184710 5.174465 5.567010 6.628543 2.483941 0.000000 2.785421 7.828820 5.023939 4.822066 2.393861 5.901432 3.825581 7.026397 4.230834 5.582352 2.506232 3.593714 5.612519 7.885039 9.239222 1.437766 2.831883 0.000000 9.469638 6.073485 3.307195 3.641912 5.071016 2.471710 3.456174 4.610576 2.681290 4.547295 4.863261 3.780367 1.505623 6.735965 6.731662 5.468737 5.976678 6.905397 0.000000 9.076395 2.527766 5.673881 9.795894 8.934397 9.617423 6.575787 3.795906 7.734927 4.290559 6.745925 8.766074 8.400185 1.540271 3.183057 7.982787 6.125422 8.484059 8.201951 0.000000 10.683350 2.524323 5.168067 9.705291 9.461511 9.114670 6.522320 3.157201 7.514604 4.122572 7.237693 8.884770 7.759051 3.821384 1.540345 8.699374 6.845809 9.575490 7.015740 4.316109 0.000000 8.049060 9.642561 6.109214 1.457833 3.061714 2.489274 4.965381 8.294907 3.690955 7.462639 5.260440 2.551310 3.599844 9.880354 10.760011 4.424867 6.658851 5.358304 4.936440 11.104711 11.161840 0.000000 2.796583 6.348322 4.449858 6.378727 4.241668 7.097321 3.828983 5.891469 4.922851 4.391710 2.482905 4.995458 6.353855 6.484567 7.715076 2.866014 1.395063 2.460404 7.280887 6.790375 7.924739 7.283686 0.000000 1.826469 7.539472 5.248133 6.041461 3.668571 6.998277 4.302604 6.959747 5.069635 5.466901 2.848806 4.728920 6.510259 7.576078 8.946797 2.446292 2.424706 1.385495 7.656408 7.946999 9.225427 6.695856 1.424747 0.000000 9.276825 2.114729 2.732846 7.040206 7.052825 6.409215 4.115014 1.107295 4.911862 2.172078 5.134191 6.320184 5.058778 3.379699 2.508945 6.513927 5.209103 7.614073 4.365345 4.628274 2.733033 8.495150 6.518998 7.596439 0.000000 8.905341 2.167397 2.670922 6.467719 6.477287 5.916052 3.792143 1.118693 4.478551 2.187430 4.785911 5.774806 4.658207 2.616086 3.066682 6.022231 5.046711 7.126544 4.162124 4.126172 3.999654 7.865964 6.315835 7.228053 1.787064 0.000000 6.488180 2.720532 2.118736 6.185020 5.245932 6.169527 2.768814 2.180851 4.046726 1.104966 2.989292 5.052322 4.973753 2.943888 4.166123 4.335146 2.724762 5.117512 5.182494 3.845040 4.777209 7.516595 3.859605 4.909129 3.085574 2.559851 0.000000 7.057157 2.712384 2.155455 6.724026 5.923126 6.570263 3.168580 2.159824 4.469536 1.107390 3.533223 5.626184 5.276464 3.680396 3.788353 5.001340 3.080137 5.805210 5.258781 4.451655 3.796006 8.117716 4.261305 5.493054 2.473029 3.086162 1.787785 0.000000 7.998053 3.960029 1.021783 4.639615 4.825676 4.096452 2.037743 2.505489 2.522684 2.112615 3.389740 3.955396 2.736828 4.780704 4.841724 4.552454 4.055364 5.848842 2.488939 6.106968 5.075485 6.097444 5.447114 6.189412 2.434877 2.526263 2.920781 2.772453 0.000000 9.846312 2.162132 5.060730 8.839488 8.500324 8.427721 6.052999 2.946478 6.916198 3.994978 6.634444 8.048303 7.250760 1.119080 2.689016 7.838145 6.474004 8.642770 6.826207 2.190027 4.200479 10.156943 7.437551 8.449534 3.729537 2.731949 3.787894 4.576460 5.183931 0.000000 8.068115 2.109311 3.960000 7.724393 7.025998 7.551456 4.735740 2.513152 5.757794 2.845755 5.064393 6.762895 6.393489 1.106284 3.405090 6.237438 4.813298 6.935167 6.313764 2.162580 4.622552 9.014765 5.704713 6.689409 3.589401 2.470382 2.261160 3.490203 4.393755 1.780628 0.000000 11.109747 2.165125 5.114296 9.257158 9.294412 8.552183 6.439953 2.713639 7.222276 4.197394 7.340549 8.592986 7.262903 2.942829 1.119550 8.710943 7.234775 9.709702 6.401035 3.885681 2.190821 10.681356 8.405530 9.558321 2.574521 2.940294 4.679890 4.445069 4.863330 2.733108 3.792241 0.000000 10.837338 2.102292 5.811314 10.241187 9.877926 9.724693 7.074529 3.399673 8.095233 4.554033 7.677211 9.389613 8.407862 2.543599 1.104648 9.080024 7.247266 9.867020 7.760170 2.732442 2.160835 11.661636 8.217783 9.474579 3.586196 3.897389 4.776866 4.557041 5.849440 2.656580 3.617611 1.780433 0.000000 4.925836 4.428566 2.786161 6.204650 4.697341 6.505892 2.806839 3.923783 4.200068 2.420966 2.198087 4.882446 5.445772 4.876845 5.718574 3.482271 1.090840 3.921107 5.990932 5.383956 5.844009 7.417971 2.129401 3.401938 4.461507 4.531983 2.181028 2.134553 3.769738 5.851311 4.284945 6.406018 6.324937 0.000000 8.293849 2.777337 5.513695 9.709662 8.624100 9.644497 6.334760 3.950350 7.606326 4.079898 6.315380 8.579024 8.421984 2.182322 3.602496 7.555613 5.499476 7.931790 8.352345 1.103715 4.429117 11.008244 6.036463 7.256628 4.774775 4.482136 3.571134 4.031168 6.086059 3.107123 2.509497 4.489131 3.277342 4.717347 0.000000 10.041183 2.839812 6.388419 10.665183 9.899893 10.395040 7.409401 4.274752 8.560395 4.980959 7.662757 9.667438 9.138470 2.206964 2.949588 8.954470 7.019463 9.486169 8.796614 1.104960 3.993977 12.008870 7.707838 8.921948 4.916698 4.674082 4.715652 5.022799 6.721244 2.571808 3.100669 3.664685 2.162482 6.191768 1.786103 0.000000 9.206395 3.476560 6.332147 10.141881 9.223957 10.029795 7.096541 4.603987 8.199675 5.033537 7.179118 9.126255 8.885968 2.186152 4.155345 8.295123 6.592886 8.712475 8.769949 1.105814 5.381686 11.383722 7.140497 8.184365 5.519331 4.734662 4.415738 5.316236 6.797354 2.513011 2.493451 4.710005 3.644554 5.983174 1.795851 1.783100 0.000000 10.201613 2.774880 5.359963 10.007050 9.507347 9.549070 6.636091 3.566631 7.764956 4.185546 7.148518 9.070129 8.188378 3.990234 2.181669 8.616740 6.550156 9.356404 7.606712 4.167910 1.103708 11.452088 7.497256 8.859534 3.323644 4.549845 4.734025 3.619871 5.454542 4.594376 4.742308 3.107143 2.502395 5.490009 4.028991 3.847549 5.267526 0.000000 10.470156 2.835965 4.571836 8.983436 8.882766 8.338969 5.934130 2.918840 6.832295 3.776054 6.764086 8.226342 6.992669 4.287217 2.208493 8.207926 6.511173 9.171271 6.200205 5.030464 1.105681 10.439367 7.678527 8.927948 2.170307 3.777889 4.631079 3.439441 4.357052 4.682178 4.903512 2.578281 3.100229 5.553665 5.081079 4.885900 6.090334 1.786647 0.000000 11.774209 3.474067 6.181891 10.629999 10.503671 9.955372 7.552491 4.135920 8.479031 5.200206 8.319227 9.873385 8.613576 4.631593 2.187081 9.777471 7.946228 10.673557 7.744776 5.019902 1.105864 12.087446 9.019871 10.326868 3.618163 4.859909 5.861462 4.888118 5.993018 4.835103 5.530324 2.510409 2.497929 6.940260 5.231991 4.493699 6.040485 1.796089 1.782576 0.000000 2.951255 8.857501 5.960311 4.933823 2.566923 6.168410 4.683008 8.020440 4.831915 6.609567 3.482839 3.904817 6.111361 8.860809 10.274689 2.169738 3.924012 1.092398 7.502371 9.469040 10.638433 5.167523 3.461666 2.176626 8.602949 8.045479 6.139699 6.875169 6.720365 9.572691 7.875851 10.706870 10.905423 5.013137 8.940191 10.492074 9.636064 10.440354 10.215164 11.734177 0.000000 9.600421 5.326067 3.136745 4.277271 5.468850 3.212481 3.548029 3.918735 3.060497 4.128543 4.972288 4.260186 2.178644 5.880261 5.962421 5.719842 5.976801 7.131404 1.108076 7.386892 6.433267 5.592179 7.310845 7.785684 3.772464 3.289420 4.705850 4.969786 2.299452 5.860290 5.499155 5.552303 6.946521 5.896175 7.647014 7.961702 7.912631 7.092164 5.730745 7.148781 7.791968 0.000000 9.576574 5.893210 3.184001 4.281436 5.481148 3.214442 3.559294 4.442559 3.057773 4.372420 4.961982 4.261755 2.180236 6.775970 6.430701 5.723063 5.924103 7.131081 1.108236 8.192877 6.479402 5.597993 7.257917 7.761891 3.976331 4.240511 5.188898 4.885123 2.278057 6.956896 6.472244 6.161799 7.507746 5.804526 8.274182 8.706507 8.878964 7.045392 5.562206 7.174751 7.804159 1.796920 0.000000 10.383879 7.017142 4.409370 3.897486 5.726354 2.530994 4.485968 5.580164 3.530436 5.629700 5.851420 4.385287 2.137150 7.651575 7.569576 6.308731 7.025196 7.742818 1.102421 9.148752 7.852553 4.982711 8.301164 8.589446 5.273093 5.051009 6.254212 6.341862 3.575573 7.635939 7.255852 7.124197 8.594678 7.080444 9.361887 9.712105 9.688175 8.516162 7.018195 8.496854 8.244394 1.783913 1.781849 0.000000 8.743999 9.978118 6.640426 2.114933 3.812683 2.800587 5.574093 8.647243 4.276023 7.950202 5.949056 3.267043 3.997444 10.105970 11.077817 5.151433 7.359985 6.073160 5.200408 11.365364 11.596427 1.103551 8.005307 7.413538 8.887507 8.088570 7.954669 8.707163 6.567910 10.274552 9.229023 10.915668 11.952222 8.101916 11.360505 12.274275 11.569621 11.954231 10.912103 12.497816 5.850403 5.734683 6.012934 5.107823 0.000000 8.691250 10.295811 6.663980 2.116295 3.807844 2.814208 5.576988 8.901968 4.272328 8.079656 5.928152 3.256822 4.007464 10.653868 11.343779 5.135213 7.304245 6.047956 5.216509 11.904315 11.629686 1.103729 7.939095 7.365581 8.984024 8.526331 8.246336 8.658253 6.566630 10.941364 9.839475 11.247825 12.292947 8.026129 11.788783 12.771067 12.248927 11.931447 10.833292 12.522151 5.837397 6.024452 5.753965 5.128382 1.796370 0.000000 7.243743 9.885326 6.354624 2.073373 2.610590 3.372190 5.081094 8.608302 4.001205 7.627515 5.063692 2.630411 4.274908 10.054368 11.093252 3.977849 6.381251 4.668395 5.714547 11.175584 11.503771 1.101366 6.809157 6.044500 8.900769 8.243861 7.561473 8.230476 6.512994 10.411435 9.128314 11.110940 11.950853 7.252442 10.997791 12.128222 11.410994 11.700295 10.827472 12.478765 4.308324 6.313463 6.324482 5.902924 1.802161 1.802102 0.000000 2.916735 6.463917 5.125470 7.454296 5.332568 8.127577 4.719071 6.234742 5.908907 4.797845 3.474606 6.069103 7.317156 6.584836 7.772408 3.958490 2.170893 3.442182 8.144421 6.652593 7.911617 8.373531 1.093150 2.190913 6.867588 6.782317 4.243215 4.477966 6.131719 7.609402 5.908728 8.573630 8.167605 2.459803 5.774723 7.509819 7.008538 7.347585 7.770825 8.981858 4.358008 8.121406 8.045877 9.193787 9.097943 9.013039 7.891409 0.000000 C18H24ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6790999999998 AuxInfo=1/0/N:20,21,19,22,14,15,23,17,10,8,18,13,24,11,16,9,7,12,1,3,5,6,4,2/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:48ClNNNN2N2C3CC3CC3C3C3CCC3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s3;s2;s7;s3s8;s7;s4s5s9;s6s9;s2;s2;s5s11;s11;s16;s13;s14;s15;s4;s17;s1s18s23;s8;s8;s10;s10;s3;s14;s14;s15;s15;s17;s20;s20;s20;s21;s21;s21;s18;s19;s19;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2139119 0.1294697 0.0857714 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= 19306 NPrTT= 96716 LenC2= 15946 LenP2D= 48587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.49D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 280 280 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1432.32363804375 -1432.40526613123 -0.081628087475 -1432.62865423420 -0.223388102973 -1430.28799362107 2.340660613135 -1432.38081274907 -2.092819128008 -1432.70638048208 -0.325567733005 -1432.72513432163 -0.018753839548 -1432.72749347357 -0.002359151944 -1432.72784589694 -0.000352423368 -1432.72786116016 -0.000015263222 -1432.72786434303 -0.000003182873 -1432.72782363878 0.000040704257 -1432.72783083009 -0.000007191312 -1432.72782998176 0.000000848333 -1432.72783097640 -0.000000994645 -1432.72783099561 -0.000000019212 -1432.72783099730 -0.000000001683 -1432.72783099750 -0.000000000203 -1432.72783099747 0.000000000034 -1432.72783099757 -0.000000000100 -1432.72783100 20 1.426592213191e+03 -7.574603708344e+03 2.604736998377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.51D+02 2.09D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.93D+02 3.69D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.23D+00 1.55D-01. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.01D-03 4.98D-03. 85 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.52D-07 4.00D-05. 13 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.41D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.05D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 676 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.299 6.091 343.597 24.300 -6.489 147.365 566.161 -9.792 670.057 79.619 -30.197 245.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8150S 2018-03-29T11:28:32.000+02:00 -100.69580 -14.06072 -14.03831 -14.02255 -14.00094 -13.98542 -9.97749 -9.96415 -9.96270 -9.94819 -9.94804 -9.94183 -9.93878 -9.93056 -9.93035 -9.92670 -9.92514 -9.91758 -9.91397 -9.91345 -9.90894 -9.90706 -9.89329 -9.89093 -9.17482 -7.00049 -6.98697 -6.98652 -0.95834 -0.88199 -0.85940 -0.84783 -0.79927 -0.77938 -0.75102 -0.73464 -0.70009 -0.69719 -0.68358 -0.67822 -0.67348 -0.64907 -0.62210 -0.59299 -0.58300 -0.57075 -0.56376 -0.54968 -0.52601 -0.51507 -0.48896 -0.48048 -0.47039 -0.45081 -0.44912 -0.43456 -0.42424 -0.42219 -0.41487 -0.41022 -0.40724 -0.40254 -0.39464 -0.38807 -0.38653 -0.38014 -0.37744 -0.37243 -0.36323 -0.35360 -0.34788 -0.34557 -0.34270 -0.33944 -0.33358 -0.32950 -0.32464 -0.32180 -0.31894 -0.31269 -0.30526 -0.29883 -0.29759 -0.26989 -0.26208 -0.24040 -0.22979 -0.21926 -0.21362 -0.21155 -0.17470 -0.16994 -0.08239 -0.03825 -0.02133 -0.00793 0.00491 0.02884 0.05937 0.06332 0.07137 0.07444 0.08575 0.08738 0.09556 0.10272 0.10352 0.10659 0.11142 0.11900 0.12011 0.12622 0.13395 0.13548 0.13963 0.14168 0.14987 0.15028 0.15194 0.16060 0.16354 0.16644 0.17029 0.17210 0.17507 0.17826 0.17875 0.18089 0.18402 0.18696 0.19244 0.20088 0.20239 0.20583 0.21474 0.22149 0.22406 0.22964 0.23169 0.23503 0.24554 0.25221 0.25430 0.25876 0.26520 0.26562 0.27393 0.27759 0.28209 0.28868 0.29246 0.29553 0.30254 0.30666 0.31397 0.31602 0.32017 0.33238 0.33404 0.34337 0.35077 0.35460 0.35654 0.36132 0.36431 0.37133 0.37435 0.37838 0.38346 0.39210 0.39813 0.40176 0.40787 0.41030 0.42477 0.42565 0.43357 0.43647 0.44140 0.44803 0.45094 0.46391 0.46712 0.46940 0.48502 0.48752 0.49559 0.50187 0.50702 0.53130 0.53740 0.54222 0.55056 0.56179 0.56642 0.57229 0.58626 0.60562 0.61537 0.62601 0.64712 0.65473 0.66206 0.68176 0.69110 0.69487 0.70866 0.71397 0.73279 0.73550 0.76473 0.77878 0.78819 0.80549 0.81701 0.82683 0.84678 0.86953 0.87169 0.88478 0.89246 0.89464 0.90225 0.91481 0.93114 0.95341 0.95803 0.97436 0.99330 0.99500 1.00957 1.01612 1.02553 1.04200 1.04600 1.05530 1.06849 1.06971 1.07255 1.07838 1.08313 1.08707 1.10615 1.10888 1.11873 1.13129 1.13382 1.13911 1.14359 1.16210 1.16516 1.17939 1.19261 1.21555 1.23008 1.24379 1.27393 1.29186 1.34934 1.36662 1.38488 1.41812 1.43034 1.45284 1.49101 1.51064 1.54164 1.55874 5.88211 5.91650 5.91921 8.81848 22.29007 22.46078 22.49024 22.53228 22.54447 22.54939 22.55659 22.57940 22.60897 22.61663 22.62319 22.63317 22.64213 22.65870 22.70267 22.71992 22.76674 22.78372 31.49618 31.51815 31.53345 31.54070 31.58881 217.72073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl N N N N N 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 H H -0.064059 -0.102441 -0.412423 -0.198125 -0.043055 -0.063503 0.297583 -0.439008 -0.120542 -0.365478 0.274179 0.014445 0.115793 -0.329699 -0.328048 -0.018798 -0.307629 -0.307148 -0.806449 -0.668828 -0.669529 -0.623565 -0.305022 -0.109875 0.212103 0.212291 0.243790 0.232939 0.333495 0.195385 0.207983 0.190053 0.209530 0.250321 0.227635 0.208717 0.212202 0.230679 0.204271 0.212348 0.286014 0.226336 0.225342 0.264988 0.238891 0.239217 0.262765 0.253930 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 N N N N N C C C C C C C C C C C C C C C C C C -0.064059 -0.102441 -0.078928 -0.198125 -0.043055 -0.063503 0.297583 -0.014614 -0.120542 0.111251 0.274179 0.014445 0.115793 0.073669 0.071535 -0.018798 -0.057309 -0.021134 -0.089783 -0.020274 -0.022230 0.117308 -0.051092 -0.109875 0.00000 -2.48461115e+00 -8.98020836e-01 4.87144305e-03 3.04299115e+02 6.09144764e+00 3.43597166e+02 2.43003136e+01 -6.48936344e+00 1.47365351e+02 -5.0179 -3.8647 0.0005 0.0016 0.0016 3.0244 12.3934 24.2973 31.5094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8333 24.0381 31.4706 48.8416 58.0025 69.4076 81.4182 88.5295 107.2130 112.0846 132.2582 150.9004 163.2775 176.6899 186.4114 200.3547 217.2171 222.4860 232.6912 239.8550 250.2496 271.7367 288.8476 304.9851 311.8112 317.4433 357.3566 381.1040 390.4693 418.8864 440.1615 450.1669 465.7765 488.5882 510.8533 533.8598 592.2455 594.3013 602.0386 617.4968 651.5597 664.5070 679.2807 688.7731 726.3745 748.6823 771.5790 793.2644 796.6051 808.5112 820.0781 879.2372 886.9265 898.5495 918.3010 937.0554 945.1088 972.5176 991.7826 1024.7919 1040.8467 1041.8967 1057.2645 1065.5883 1073.7911 1076.7429 1083.0530 1085.2398 1121.8487 1128.1784 1132.4625 1161.6784 1173.3826 1204.1010 1208.5450 1237.7182 1243.6166 1255.7867 1266.2040 1283.4029 1290.5947 1295.2184 1313.4895 1334.4374 1356.9142 1362.7263 1368.0770 1378.6172 1384.8276 1386.6514 1389.2554 1391.6563 1417.9924 1433.6363 1438.2334 1452.3212 1461.1860 1464.6464 1467.6833 1469.6049 1471.0196 1476.0437 1477.6887 1483.3576 1485.3473 1485.9619 1488.8048 1491.5521 1496.0325 1506.2075 1513.0127 1562.0437 1599.2967 1611.5860 2858.6618 2863.4832 2875.3341 2958.5683 2978.6576 2982.2227 2985.8416 2995.8448 3016.5005 3022.9855 3029.9698 3039.0112 3053.1843 3073.9557 3078.8977 3083.5525 3092.8957 3093.5606 3094.6246 3119.6041 3165.8425 3181.8891 3195.5385 3532.6232 4.1130 3.3939 4.5288 3.8187 4.6032 2.5176 2.0482 1.9528 1.4334 3.3196 5.1989 2.7779 2.4457 1.5355 2.1614 1.1520 2.9716 1.6792 3.9424 3.1269 2.8967 4.2714 2.1402 2.9339 4.4699 3.6652 4.0164 4.1587 6.7255 3.0641 3.6428 3.5729 2.6765 3.1704 1.5378 4.3529 5.3954 6.1276 4.9854 5.8280 8.0589 5.6529 6.7716 6.8203 4.5123 2.6523 2.0892 1.1295 1.2288 2.6158 1.2508 5.7030 1.5381 6.3476 1.9398 4.9598 1.3294 1.9088 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43.5814 45.0592 2.9128 14.1320 0.8451 15.4771 27.1551 25.5416 18.1144 37.5201 23.8995 12.8926 38.5724 11.9857 7.7336 23.0138 8.1609 26.1831 42.9147 33.3761 0.6643 3.3740 13.1252 23.8862 22.5958 21.3816 26.7322 12.5274 139.3902 17.0102 13.9607 3.2923 13.3051 103.1942 17.4707 0.0895 22.6351 1.6171 25.4710 1.8330 16.6436 24.5300 18.2724 11.4017 81.9835 57.7396 330.7836 259.7040 141.6344 57.0261 40.0824 179.2050 33.8656 42.4537 28.5568 29.1038 78.8395 9.2445 23.7227 20.5196 12.2814 33.8007 62.2650 62.8991 23.9332 24.2861 51.0458 11.3733 4.1954 0.1527 0.1946 8.8659 45.2672 17 7 7 7 7 7 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 1 1 0.03 -0.01 -0.04 -0.05 0.01 -0.02 -0.01 -0.01 0.17 0.04 -0.01 -0.08 0.04 -0.01 -0.08 0.03 0.00 -0.02 0.00 0.00 0.10 -0.04 0.00 0.05 0.01 0.00 0.05 -0.01 0.00 0.12 0.00 0.00 0.06 0.03 -0.01 -0.04 0.01 0.00 0.05 -0.14 -0.01 -0.01 -0.02 0.02 -0.12 0.03 -0.01 -0.03 -0.02 0.01 0.13 0.04 -0.01 -0.06 0.00 0.00 0.13 -0.14 -0.01 -0.04 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