Gaussian 09 GINC-KIMIK2029 CBGUSER 000250372 EM64L-G09RevD.01 10-Feb-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 368.2636999999997 0 1 AuxInfo=1/0/N:28,29,26,27,9,24,25,22,23,10,11,20,21,18,19,16,17,14,15,12,13,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2,27.2,28.1,29.1/rA:47O1O1NNN2N2N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s1s3;s2s4;s5s12;s6s13;s5;s6;s7s16;s8s17;s7s14;s8s15;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s10;s10;s11;s11;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21046.inp" -scrdir="/scratch/" chk=000250372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250372 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 16 16 14 14 14 14 14 14 12 12 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 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 10 12 36 11 13 37 14 16 15 17 18 20 19 21 10 11 30 31 32 33 34 35 14 15 20 21 18 22 19 23 24 25 38 39 26 40 27 41 28 42 29 43 28 44 29 45 46 47 1.2254 1.2243 1.4836 1.3837 1.0209 1.4824 1.3828 1.028 1.3282 1.3894 1.3276 1.3901 1.3928 1.3253 1.3931 1.3246 1.5339 1.5374 1.1091 1.1125 1.1181 1.1142 1.1127 1.118 1.5126 1.5148 1.4505 1.4518 1.4312 1.4319 1.4309 1.4314 1.4306 1.4304 1.1017 1.1022 1.3715 1.0916 1.3716 1.0923 1.372 1.0917 1.3721 1.0918 1.4287 1.091 1.4283 1.0911 1.0911 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 13 14 15 18 19 10 10 10 11 11 30 3 3 3 9 9 32 4 4 4 9 9 34 1 1 3 2 2 4 5 5 12 6 6 13 5 5 18 6 6 19 7 7 16 8 8 17 7 7 14 8 8 15 16 16 26 17 17 27 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27 3 3 3 4 4 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 36 36 13 37 37 16 17 20 21 11 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 3 14 14 4 15 15 12 20 20 13 21 21 18 22 22 19 23 23 16 24 24 17 25 25 14 38 38 15 39 39 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 26 46 46 27 47 47 120.4792 116.9101 120.7561 119.8247 116.7373 121.5552 117.3227 117.3469 117.6421 117.6179 113.9275 109.0358 110.988 108.5656 109.0718 104.8294 112.8185 108.9288 107.4602 110.5423 110.0535 106.8136 113.0218 107.8965 108.4546 110.9667 108.8062 107.5231 122.4466 120.5672 116.9201 122.6378 120.1293 117.1615 120.1605 122.2286 117.5801 120.6136 122.1473 117.2283 120.6205 119.7292 119.65 120.6272 119.7834 119.5892 120.7267 119.7977 119.4755 120.7287 119.7494 119.5219 121.4584 119.21 119.3301 121.5275 119.192 119.2785 119.3544 118.4761 122.1692 119.4017 118.624 121.9742 119.4331 118.3599 122.207 119.433 118.3273 122.2396 121.0053 120.577 118.4176 121.0044 120.4511 118.5446 121.081 120.5547 118.3642 121.0479 120.545 118.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 36 36 36 10 10 36 36 13 13 13 37 37 37 11 11 37 37 16 16 14 14 17 17 15 15 20 20 18 18 21 21 19 19 11 11 11 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 1 1 3 3 2 2 4 4 5 5 12 12 6 6 13 13 5 5 22 22 5 5 18 18 6 6 23 23 6 6 19 19 7 7 16 16 8 8 17 17 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 16 16 15 15 17 17 18 18 20 20 19 19 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 9 32 33 9 32 33 1 14 1 14 9 34 35 9 34 35 2 15 2 15 12 20 18 22 13 21 19 23 16 24 14 38 17 25 15 39 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 5 20 5 20 6 21 6 21 7 38 7 38 8 39 8 39 7 24 7 24 26 40 26 40 8 25 8 25 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 26 46 26 46 27 47 27 47 24 46 24 46 25 47 25 47 99.045 -24.099 -139.4671 -65.5688 171.2872 55.9191 6.3136 -176.6314 170.3327 -12.6123 71.4546 -165.4676 -49.2797 -93.1744 29.9034 146.0914 6.7829 -176.2912 170.6537 -12.4203 177.881 -0.0512 0.2647 -179.5545 179.5405 0.7684 -0.7135 179.1123 -0.0684 179.821 0.2848 -179.2709 0.1876 -179.8561 -0.1463 -179.6244 -85.4747 36.7674 154.518 153.0878 -84.6701 33.0805 38.105 160.3471 -81.9024 71.4509 -49.9079 -168.015 -166.851 71.7901 -46.317 -53.1607 -174.5195 67.3734 -160.451 17.5756 22.4353 -159.5381 -163.9424 14.8885 19.0505 -162.1186 -0.2374 179.3178 -178.2203 1.3348 -0.3535 179.1242 -179.1651 0.3126 -0.2151 179.8951 179.6043 -0.2855 179.9901 0.1907 0.1691 -179.6303 0.2448 -179.7116 -179.5813 0.4623 179.6566 -0.4942 -0.5158 179.3334 -179.6965 0.33 0.1944 -179.7792 179.9114 -0.0102 -0.1317 179.9466 0.0381 -179.8734 179.8298 -0.0817 0.2414 -179.7428 -179.6026 0.4133 0.012 179.9666 179.9846 -0.0608 -0.1483 179.9944 179.7702 -0.0871 -0.132 179.9124 179.7813 -0.1742 0.0948 179.9551 -179.9208 -0.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 282 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 19131 LenP2D= 59287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00292 0.00384 0.00603 0.00678 0.00777 0.01008 0.01219 0.01380 0.01555 0.01637 0.01642 0.01689 0.01697 0.01711 0.01729 0.01818 0.01907 0.01928 0.01935 0.01939 0.01946 0.01955 0.01974 0.02084 0.02086 0.02088 0.02090 0.02162 0.02166 0.02227 0.02263 0.02274 0.02287 0.02475 0.02910 0.03648 0.04138 0.04514 0.04606 0.04848 0.05298 0.05328 0.07032 0.08705 0.09633 0.09947 0.12401 0.12954 0.13284 0.14793 0.15833 0.15896 0.15995 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16018 0.16056 0.21452 0.21910 0.21988 0.22000 0.22026 0.22503 0.22559 0.22985 0.23351 0.23488 0.24347 0.24492 0.24515 0.24762 0.24866 0.24998 0.24998 0.25018 0.25068 0.25256 0.25907 0.26809 0.29156 0.29967 0.30722 0.31404 0.31875 0.32021 0.32310 0.32393 0.32629 0.33095 0.33473 0.33700 0.34483 0.34604 0.34617 0.34623 0.34683 0.34685 0.34699 0.34715 0.34735 0.34950 0.35570 0.35742 0.38065 0.38168 0.38852 0.38905 0.40308 0.40525 0.40995 0.41093 0.43343 0.44058 0.45125 0.45377 0.45690 0.46456 0.48111 0.48356 0.48654 0.48680 0.49276 0.49981 0.57398 0.58223 0.58690 0.59405 0.81793 0.91167 0.92988 RFO step: Lambda=-8.41751112D-09. 1 2 0.00036516 0.00000010 0.00000003 0.00000000 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 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 2.41524 2.41334 2.78034 2.58758 1.94066 2.77528 2.59021 1.94108 2.55140 2.62003 2.55131 2.62320 2.63308 2.54233 2.63407 2.54247 2.92789 2.92979 2.09560 2.08965 2.08994 2.09054 2.08719 2.08850 2.85311 2.85685 2.71720 2.72210 2.74498 2.70016 2.74372 2.70021 2.69774 2.69809 2.06676 2.06637 2.64033 2.06803 2.63989 2.06679 2.64156 2.06775 2.64202 2.06801 2.70890 2.06955 2.70837 2.06934 2.06962 2.06993 2.14974 2.11333 2.01965 2.11570 2.09491 2.07189 2.04264 2.04129 2.03391 2.03335 2.01380 1.86797 1.93347 1.87475 1.90401 1.86271 2.01762 1.87049 1.87530 1.90903 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0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 0.00009 0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00002 -0.00004 -0.00050 -0.00054 -0.00048 -0.00059 -0.00063 -0.00056 0.00012 0.00008 0.00020 0.00016 0.00009 -0.00003 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00003 0.00002 -0.00011 0.00007 0.00002 -0.00003 -0.00001 -0.00002 -0.00026 -0.00024 -0.00026 -0.00020 -0.00018 -0.00020 -0.00021 -0.00019 -0.00021 0.00020 0.00027 0.00024 0.00016 0.00022 0.00019 0.00016 0.00022 0.00019 0.00006 0.00018 0.00011 0.00023 -0.00004 -0.00012 0.00000 -0.00008 0.00012 -0.00007 -0.00001 -0.00019 -0.00002 -0.00001 0.00006 0.00007 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 2.41521 2.41332 2.78035 2.58757 1.94066 2.77528 2.59019 1.94108 2.55139 2.62003 2.55130 2.62319 2.63308 2.54232 2.63408 2.54245 2.92787 2.92977 2.09560 2.08966 2.08995 2.09054 2.08720 2.08851 2.85314 2.85683 2.71721 2.72210 2.74497 2.70015 2.74370 2.70020 2.69773 2.69808 2.06677 2.06638 2.64032 2.06803 2.63989 2.06680 2.64154 2.06775 2.64201 2.06801 2.70889 2.06954 2.70836 2.06934 2.06962 2.06993 2.14973 2.11334 2.01964 2.11576 2.09490 2.07184 2.04264 2.04129 2.03391 2.03336 2.01375 1.86798 1.93351 1.87472 1.90405 1.86270 2.01761 1.87052 1.87530 1.90903 1.90314 1.88389 1.99486 1.88522 1.87391 1.91992 1.88793 1.89976 2.17258 2.11861 1.99198 2.16634 2.11050 2.00633 2.06485 2.13362 2.08472 2.07475 2.13269 2.07574 2.10390 2.09142 2.08786 2.10595 2.09069 2.08654 2.11574 2.08336 2.08409 2.11554 2.08266 2.08498 2.13655 2.06983 2.07679 2.13754 2.06917 2.07648 2.08965 2.06510 2.12843 2.09081 2.06705 2.12532 2.09201 2.05896 2.13222 2.09196 2.05826 2.13296 2.10643 2.09338 2.08337 2.10638 2.09062 2.08619 2.10633 2.09403 2.08283 2.10569 2.09376 2.08373 1.65688 -0.47626 -2.49714 -1.51911 2.63093 0.61005 -0.08036 3.06745 3.09393 -0.04144 1.46457 -2.67561 -0.62946 -1.63677 0.50623 2.55238 0.01409 -3.13365 3.11595 -0.03179 3.13302 -0.00572 0.00245 -3.13926 3.13978 0.00330 -0.00294 3.13935 -0.00409 3.13902 0.00090 3.13576 0.00115 -3.14067 -0.00086 -3.14139 -1.28077 0.83172 2.88819 2.91757 -1.25312 0.80334 0.89325 3.00574 -1.22098 1.29002 -0.83402 -2.90698 -2.91203 1.24711 -0.82586 -0.89925 -3.02330 1.18692 -3.10787 0.03095 0.02772 -3.11665 -3.07895 0.05770 0.06857 -3.07797 0.00425 -3.13059 -3.13446 0.01389 -0.00145 3.13908 -3.13793 0.00261 0.00254 -3.14057 -3.13894 0.00113 3.14136 0.00178 -0.00035 -3.13992 0.00076 -3.14060 -3.14152 0.00030 3.14044 -0.00313 -0.00046 3.13916 3.13890 -0.00181 -0.00120 3.14127 3.14146 0.00093 -0.00035 -3.14088 -0.00037 -3.14078 3.13913 -0.00128 0.00069 -3.13918 -3.13887 0.00445 0.00050 -3.14141 3.14118 -0.00073 0.00057 -3.14051 3.14105 -0.00003 0.00030 -3.14098 3.14073 -0.00055 -0.00075 3.14034 3.13913 -0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001485 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708597e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 10 12 36 11 13 37 14 16 15 17 18 20 19 21 10 11 30 31 32 33 34 35 14 15 20 21 18 22 19 23 24 25 38 39 26 40 27 41 28 42 29 43 28 44 29 45 46 47 1.2781 1.2771 1.4713 1.3693 1.027 1.4686 1.3707 1.0272 1.3501 1.3865 1.3501 1.3881 1.3934 1.3453 1.3939 1.3454 1.5494 1.5504 1.1089 1.1058 1.1059 1.1063 1.1045 1.1052 1.5098 1.5118 1.4379 1.4405 1.4526 1.4289 1.4519 1.4289 1.4276 1.4278 1.0937 1.0935 1.3972 1.0944 1.397 1.0937 1.3979 1.0942 1.3981 1.0943 1.4335 1.0952 1.4332 1.095 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 13 14 15 18 19 10 10 10 11 11 30 3 3 3 9 9 32 4 4 4 9 9 34 1 1 3 2 2 4 5 5 12 6 6 13 5 5 18 6 6 19 7 7 16 8 8 17 7 7 14 8 8 15 16 16 26 17 17 27 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27 3 3 3 4 4 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 36 36 13 37 37 16 17 20 21 11 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 3 14 14 4 15 15 12 20 20 13 21 21 18 22 22 19 23 23 16 24 24 17 25 25 14 38 38 15 39 39 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 26 46 46 27 47 47 123.1712 121.0846 115.7172 121.221 120.0293 118.7104 117.0344 116.9572 116.5345 116.5024 115.3822 107.0269 110.7799 107.4153 109.092 106.7254 115.6009 107.1715 107.4467 109.3795 109.042 107.9393 114.3025 108.0156 107.3625 110.002 108.1715 108.8469 124.4818 121.3874 114.1297 124.1219 120.9202 114.957 118.3061 122.2478 119.4459 118.8765 122.1939 118.929 120.5448 119.8296 119.6256 120.6623 119.788 119.5497 121.2226 119.3676 119.4097 121.2114 119.3277 119.4609 122.4149 118.5922 118.9917 122.4726 118.5537 118.9737 119.7282 118.3216 121.9501 119.7952 118.4321 121.7726 119.8631 117.9698 122.167 119.8602 117.9301 122.2096 120.6897 119.9419 119.3684 120.6865 119.7839 119.5295 120.6837 119.979 119.3373 120.6475 119.9636 119.3889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 36 36 36 10 10 36 36 13 13 13 37 37 37 11 11 37 37 16 16 14 14 17 17 15 15 20 20 18 18 21 21 19 19 11 11 11 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 1 1 3 3 2 2 4 4 5 5 12 12 6 6 13 13 5 5 22 22 5 5 18 18 6 6 23 23 6 6 19 19 7 7 16 16 8 8 17 17 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 22 22 44 44 23 23 45 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 16 16 15 15 17 17 18 18 20 20 19 19 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 9 32 33 9 32 33 1 14 1 14 9 34 35 9 34 35 2 15 2 15 12 20 18 22 13 21 19 23 16 24 14 38 17 25 15 39 3 32 33 3 32 33 3 32 33 4 34 35 4 34 35 4 34 35 5 20 5 20 6 21 6 21 7 38 7 38 8 39 8 39 7 24 7 24 26 40 26 40 8 25 8 25 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 26 46 26 46 27 47 27 47 24 46 24 46 25 47 25 94.9297 -27.2901 -143.0778 -87.0387 150.7415 34.9538 -4.6026 175.7566 177.2684 -2.3723 83.9426 -153.2702 -36.0381 -93.7465 29.0407 146.2728 0.8004 -179.5492 178.5193 -1.8304 179.504 -0.3257 0.1424 -179.8653 179.8987 0.1871 -0.1674 179.8702 -0.236 179.8513 0.0578 179.6615 0.0648 -179.9455 -0.0486 -179.9877 -73.3678 47.668 165.4958 167.176 -71.7883 46.0396 51.1915 172.2273 -69.9449 73.9013 -47.801 -166.5714 -166.8565 71.4412 -47.3293 -51.5325 -173.2348 67.9948 -178.0716 1.763 1.5815 -178.5839 -176.4087 3.3124 3.9288 -176.3501 0.2367 -179.3655 -179.5911 0.8067 -0.0821 179.8567 -179.7936 0.1453 0.1428 -179.9445 -179.8494 0.0632 179.988 0.1045 -0.0197 -179.9032 0.0439 -179.9458 -179.9935 0.0167 179.9343 -0.1773 -0.0286 179.8598 179.8471 -0.1032 -0.0672 179.9825 179.9921 0.0517 -0.018 -179.9583 -0.02 -179.953 179.8591 -0.0739 0.0416 -179.8609 -179.843 0.2544 0.0282 -179.99 179.9763 -0.0419 0.0308 -179.94 179.9686 -0.0023 0.0163 -179.9657 179.9497 -0.0323 -0.0432 179.9278 179.8596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.2636999999997 AuxInfo=1/0/N:28,29,26,27,9,24,25,22,23,10,11,20,21,18,19,16,17,14,15,12,13,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2,27.2,28.1,29.1/rA:47O1O1NNN2N2N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s1s3;s2s4;s5s12;s6s13;s5;s6;s7s16;s8s17;s7s14;s8s15;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s10;s10;s11;s11;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.034642 0.000000 2.288138 4.341898 0.000000 3.074777 2.288489 3.260258 0.000000 3.545858 5.071963 2.845662 4.546205 0.000000 3.715299 3.552788 4.342496 2.850675 3.626349 0.000000 4.155368 7.140345 4.868615 6.047626 2.850518 4.314865 0.000000 6.496089 4.138552 6.582651 4.876579 5.344321 2.850897 6.220051 0.000000 3.675231 3.222929 2.513740 2.518663 4.937986 4.968776 7.052552 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7.021494 5.068210 6.364745 2.450375 4.487912 1.392805 5.863399 7.238524 6.521357 7.427532 4.238405 6.202525 2.728496 5.389912 1.431186 4.205915 0.000000 6.064711 4.924719 6.498482 5.075484 4.952368 2.450831 5.214234 1.393067 7.140613 7.425103 6.523575 5.786194 4.241437 5.143214 2.729519 4.843294 1.430862 4.980872 0.000000 2.839236 6.334933 3.748006 4.990978 2.433734 3.772053 1.325294 6.128103 5.896155 5.008295 5.925721 2.534536 5.315895 1.450538 4.835357 2.739504 4.015558 2.325744 5.273846 0.000000 5.779318 2.819546 5.689030 3.755214 4.971243 2.433450 6.295376 1.324551 5.607263 6.297163 5.001913 5.414065 2.532778 5.261274 1.451836 5.366811 2.738808 6.025722 2.325044 5.939046 0.000000 5.954810 6.419572 5.121798 6.547437 2.440022 5.010871 3.753767 5.564007 6.987497 6.543372 7.468537 4.903621 6.000240 3.634830 5.347925 1.431857 4.915909 2.475085 5.202923 4.170615 5.618685 0.000000 4.835836 5.966091 5.939922 5.125675 4.358340 2.440984 3.405817 3.752878 7.156264 6.979152 6.555685 4.815603 4.911910 4.025342 3.635071 4.220314 1.431442 3.756065 2.473682 3.527870 4.169453 5.139808 0.000000 6.336450 8.153290 6.464218 7.667688 3.747032 5.533797 2.442703 6.414877 8.610355 7.928508 8.787833 5.668809 7.383272 4.158368 6.416087 2.471788 4.955178 1.430582 5.459529 3.636641 6.821760 2.843454 4.369876 0.000000 7.187432 6.330082 7.720035 6.471670 5.851676 3.747793 5.613214 2.442188 8.535848 8.736784 7.931794 6.920292 5.671783 6.082621 4.159246 5.434205 2.471951 5.307862 1.430418 5.968053 3.635405 5.664179 2.842542 5.425963 0.000000 7.098640 7.595439 6.447779 7.762858 3.683920 5.914465 4.205416 6.114508 8.344455 7.887907 8.764641 6.120022 7.163412 4.741373 6.333697 2.420060 5.526813 2.812622 5.631842 4.962246 6.429108 1.371528 5.560112 2.438698 5.755693 0.000000 6.144586 7.107074 7.207266 6.452776 5.319474 3.685251 3.984102 4.204867 8.490735 8.308884 7.899633 6.088092 6.127655 5.135192 4.742170 4.860022 2.420383 4.170473 2.811805 4.478659 4.961306 5.579921 1.371647 4.336252 2.438126 5.672706 0.000000 7.262432 8.389858 7.027244 8.262258 4.198854 6.144594 3.687799 6.520674 9.074403 8.502000 9.359194 6.443158 7.785799 4.952385 6.814342 2.809469 5.544986 2.420315 5.753428 4.746032 6.990169 2.437390 5.219318 1.371988 5.640215 1.428664 5.098067 0.000000 7.208280 7.263370 8.009744 7.034235 5.995788 4.200350 5.086237 3.687679 9.108558 9.105572 8.509993 7.033534 6.448797 6.067315 4.953690 5.431304 2.810210 4.944865 2.420304 5.629894 4.745325 5.828447 2.437172 4.898125 1.372143 5.768823 1.428312 5.317471 0.000000 4.605766 3.901480 3.410564 3.444211 5.950779 6.033423 8.106082 7.755410 1.109100 2.166229 2.163249 4.416738 4.069473 5.713818 5.496318 7.313178 7.402888 8.288467 8.167966 6.932112 6.502827 7.940390 8.250072 9.658746 9.576058 9.306943 9.587123 10.090062 10.187509 0.000000 4.185653 2.630012 2.646130 2.720359 4.591579 4.788052 6.997461 6.267286 1.112468 2.193777 2.172334 3.645540 2.852845 4.630776 4.151181 5.881662 6.085542 6.971140 6.725545 5.969198 5.054382 6.374755 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6.942535 0.000000 2.904784 4.699782 1.471295 3.264709 4.171937 5.317312 6.236162 7.559688 1.549373 0.000000 3.410310 2.855278 3.283198 1.468616 5.542832 4.208467 7.034021 6.227616 1.550380 2.619845 0.000000 1.278088 5.150843 1.369290 3.228643 2.456741 3.928295 3.797655 6.519319 3.448654 2.498849 3.621170 0.000000 4.256074 1.277083 4.103462 1.370682 5.268917 2.465677 6.496516 3.797181 3.310193 4.244154 2.474358 4.169800 0.000000 2.433728 5.882144 2.417591 4.223905 1.350142 3.960267 2.439540 6.317996 4.739286 3.819982 4.923142 1.509802 4.853032 0.000000 4.606722 2.429103 4.737473 2.431645 5.126786 1.350094 5.847652 2.442573 4.619726 5.265133 3.817119 4.480663 1.511778 4.728052 0.000000 4.765568 7.110457 4.097127 6.027040 1.386458 5.169853 2.479875 6.709993 6.417929 5.556922 6.828928 3.720875 6.251751 2.333841 5.830242 0.000000 4.949351 4.761873 5.648168 4.131707 5.056292 1.388140 4.602383 2.479606 6.375239 6.568949 5.596244 4.894143 3.728327 4.544062 2.334278 5.297785 0.000000 5.009103 7.810191 4.994646 6.542956 2.465618 5.236642 1.393368 6.827603 7.319420 6.456265 7.486721 4.247787 6.806212 2.738779 6.159317 1.452580 5.080599 0.000000 6.295148 4.998227 6.708436 5.021083 6.005897 2.467927 5.709036 1.393890 7.222695 7.593943 6.473443 6.129036 4.251545 5.730058 2.740994 6.104172 1.451913 5.954989 0.000000 2.887045 6.709955 3.737186 4.933605 2.441745 4.055244 1.345343 6.447876 5.898151 5.033940 5.800065 2.545871 5.549964 1.437881 5.132265 2.747623 4.299747 2.329440 5.579219 0.000000 6.021439 2.870354 5.956095 3.745356 6.059519 2.443362 6.745690 1.345416 5.729639 6.493831 5.012426 5.796908 2.543077 5.869781 1.440475 6.566170 2.746899 6.891985 2.329546 6.235326 0.000000 6.037888 7.745171 4.964996 6.999911 2.436135 6.181663 3.771435 7.274113 7.153409 6.349984 7.745152 4.892829 7.058465 3.648703 6.650824 1.428861 6.247735 2.490708 6.812866 4.175659 7.180368 0.000000 4.993534 6.037929 6.050850 5.006175 5.109485 2.437094 3.838990 3.770708 7.165946 7.096591 6.411788 5.044257 4.902772 4.455809 3.648959 5.144357 1.428889 4.548567 2.489195 3.768433 4.174930 6.220246 0.000000 6.414519 8.974057 6.380961 7.858991 3.756543 6.290514 2.435255 7.485029 8.692240 7.848382 8.861649 5.675070 8.004270 4.165701 7.210345 2.486874 5.880613 1.427583 6.546214 3.640296 7.757123 2.859925 5.225721 0.000000 7.397633 6.402576 7.899450 6.409687 6.839677 3.759162 6.098953 2.435367 8.604321 8.884709 7.870975 7.227704 5.679102 6.621030 4.168097 6.675175 2.487104 6.299132 1.427766 6.251440 3.640340 7.294756 2.858827 6.601780 0.000000 7.209361 8.892142 6.327109 8.211087 3.706918 7.065553 4.233512 7.874053 8.524010 7.731195 9.049081 6.137818 8.191218 4.777910 7.606674 2.444137 6.885336 2.840197 7.312315 4.989288 7.991632 1.397203 6.700845 2.460477 7.538285 0.000000 6.310445 7.206393 7.326450 6.366980 6.053539 3.708515 4.403962 4.233383 8.526383 8.438099 7.789672 6.315681 6.146762 5.542232 4.779013 5.802819 2.444790 4.993116 2.839551 4.703606 4.989071 6.736113 1.396971 5.305404 2.460004 6.944528 0.000000 7.370830 9.453589 6.934522 8.592030 4.223861 7.113647 3.710394 7.972502 9.213254 8.392765 9.548978 6.466771 8.616195 4.985518 7.858125 2.837403 6.721372 2.445253 7.189183 4.774686 8.257412 2.459990 6.260714 1.397851 7.210971 1.433488 6.292177 0.000000 7.400121 7.363116 8.161781 6.969803 6.856914 4.226558 5.536863 3.710905 9.169637 9.248695 8.434235 7.302599 6.473686 6.538043 4.987883 6.538335 2.838422 5.869846 2.445589 5.882189 4.775129 7.256942 2.459507 6.025733 1.398096 7.362824 1.433209 6.783327 0.000000 4.528806 4.091860 3.453661 3.442829 6.052090 6.057724 8.127356 7.879057 1.108942 2.153262 2.159301 4.404567 4.168148 5.746342 5.573928 7.413228 7.423193 8.352224 8.237662 6.909928 6.617183 8.092290 8.230447 9.728079 9.635831 9.477758 9.598764 10.219731 10.234090 0.000000 4.286947 2.968489 2.784442 2.734232 4.922452 4.918661 7.165116 6.457255 1.105793 2.199775 2.178983 3.801876 3.051776 4.847572 4.317739 6.193893 6.206491 7.211113 6.878006 6.087923 5.235916 6.759285 7.130838 8.516572 8.254843 8.112059 8.434261 8.902992 8.934110 1.777169 0.000000 2.551118 5.304938 2.085335 3.531996 4.677412 5.615181 6.341048 8.090375 2.181938 1.105949 2.782702 2.600930 4.729029 4.053074 5.722826 6.042896 6.863961 6.762322 8.010948 5.059971 7.051362 6.981919 7.248067 8.178774 9.280159 8.328581 8.607368 8.858013 9.535963 2.558067 3.102363 0.000000 3.853175 5.431267 2.089146 4.285196 4.536918 6.298560 6.853266 8.399744 2.177802 1.106266 3.538612 3.297744 5.140297 4.436662 6.184421 5.877867 7.515881 6.915729 8.486185 5.733562 7.328189 6.484736 8.044477 8.258234 9.761058 7.874057 9.354294 8.666593 10.140910 2.381974 2.592869 1.789030 0.000000 3.094334 3.854880 3.548893 2.092865 5.882245 4.631745 7.093280 6.922439 2.189759 2.793748 1.104496 3.652314 3.321193 5.064102 4.495071 7.180447 5.984688 7.709838 7.008767 5.790674 5.784048 8.217084 6.610490 9.112945 8.360231 9.511570 8.001825 9.912416 8.784625 2.570150 3.092994 2.501185 3.744183 0.000000 4.486152 2.542084 4.296974 2.084941 6.507997 4.714921 8.019676 6.338721 2.166526 3.531426 1.105184 4.705278 2.604150 5.956333 4.063926 7.764979 6.077858 8.445447 6.778907 6.818327 5.051275 8.611639 7.031777 9.791772 8.196821 9.904785 8.374118 10.440038 8.889887 2.382305 2.542668 3.733363 4.303280 1.797218 0.000000 3.218272 5.047250 1.026954 3.893835 2.216138 4.856232 4.819421 6.848985 3.119794 2.186222 4.023148 2.037148 4.460486 2.474334 4.968301 3.544591 5.824068 4.666313 6.755907 3.908402 6.028795 4.186951 6.259059 5.971681 7.889792 5.578172 7.445964 6.340794 8.186548 3.982926 3.006373 2.988517 2.410311 4.454213 4.944856 0.000000 2.328059 3.239230 3.120833 1.027174 4.439029 2.312912 5.236000 4.904236 3.133656 3.415076 2.172965 2.660872 2.070398 3.568303 2.545954 5.524099 3.644229 5.862016 4.762158 4.076302 3.979388 6.639379 4.283246 7.187089 6.069949 7.799615 5.674678 8.039442 6.440612 4.093531 3.453492 3.503032 4.498718 2.379696 2.968389 3.820469 0.000000 2.556104 6.823309 4.079872 4.835101 3.410427 4.056144 2.101050 6.662050 5.985841 5.175526 5.667902 2.733797 5.598411 2.188161 5.224274 3.840309 4.349989 3.328144 5.742313 1.093681 6.421265 5.268768 3.698667 4.531021 6.429639 6.062477 4.694198 5.756076 5.992056 6.953230 6.336348 4.990817 5.981945 5.478269 6.676945 4.491740 3.870291 0.000000 6.678891 2.532832 6.368297 4.076494 6.709441 3.411692 7.691792 2.100532 5.771667 6.732131 5.129874 6.415156 2.726201 6.615811 2.190129 7.284724 3.839416 7.755914 3.327956 7.132616 1.093477 7.781605 5.267879 8.630625 4.530611 8.633179 6.061964 9.028646 5.756102 6.540728 5.164188 7.364348 7.487898 6.008200 4.963084 6.404359 4.545900 7.345297 0.000000 6.220626 7.493345 4.753941 6.936854 2.648543 6.463142 4.648069 7.473371 6.771319 6.018517 7.540582 4.986575 6.957154 3.990010 6.733154 2.173231 6.697169 3.473235 7.205415 4.815574 7.235760 1.094353 6.868241 3.954081 7.815012 2.183587 7.491901 3.464700 7.944017 7.635996 6.282022 6.768123 6.008787 8.094040 8.353988 3.838759 6.722975 5.884910 7.701151 0.000000 4.211106 6.228034 5.558142 4.801075 4.737304 2.650396 3.239965 4.648298 6.835425 6.596851 6.099602 4.403142 5.000851 3.863568 3.991574 4.882354 2.173945 4.215884 3.472133 2.997499 4.816459 6.117981 1.093700 5.047977 3.952376 6.684623 2.180987 6.220707 3.462482 7.882954 6.948399 6.616761 7.555661 6.144323 6.832979 5.873737 3.927757 2.720433 5.885853 6.790217 0.000000 6.850409 9.612060 7.135756 8.403263 4.629022 6.644518 2.635782 7.832553 9.425779 8.586449 9.462630 6.278455 8.574506 4.798231 7.681667 3.467697 6.081348 2.168070 6.755095 3.971938 8.219318 3.953872 5.202723 1.094208 6.639767 3.466393 5.071172 2.186298 5.852307 10.474245 9.317184 8.819270 9.066871 9.636506 10.396036 6.834259 7.650364 4.672926 9.159615 5.047855 4.999820 0.000000 8.382527 6.833917 8.737147 7.159480 7.674034 4.631229 7.081112 2.634816 9.308981 9.688413 8.596504 8.162733 6.279624 7.564670 4.800150 7.466367 3.467509 7.161521 2.167903 7.272243 3.971039 7.939061 3.952886 7.363478 1.094343 8.106429 3.466398 7.829303 2.187074 10.312148 8.871121 10.147804 10.532443 9.159843 8.826253 8.668945 6.929660 7.497603 4.671400 8.402014 5.046275 7.420593 0.000000 8.174445 9.519482 7.097953 9.025206 4.595442 7.938623 5.328406 8.505095 9.200264 8.446352 9.820933 7.051347 8.924239 5.758334 8.367508 3.439517 7.752380 3.935178 8.047862 6.063115 8.639317 2.163103 7.651792 3.442973 8.229826 1.095157 7.839754 2.189539 8.128451 10.111524 8.703639 9.114359 8.490515 10.345742 10.633301 6.264335 8.691593 7.142648 9.196537 2.523012 7.705971 4.364063 8.692722 0.000000 6.666020 8.171639 7.845782 7.137554 6.428336 4.594689 4.327327 5.328232 9.229290 8.999916 8.512688 6.730782 7.059294 5.863171 5.757630 6.058540 3.438790 5.026824 3.934475 4.807352 6.062148 7.026228 2.161113 5.180167 3.443716 7.110422 1.095049 6.266081 2.190953 10.300275 9.211813 9.083756 9.903189 8.622861 9.164827 7.983453 6.353485 4.721681 7.141497 7.884180 2.516890 4.730949 4.365910 8.032589 0.000000 8.422784 10.423265 8.029502 9.625853 5.318865 8.013846 4.596251 8.664551 10.297215 9.486916 10.616900 7.548296 9.599110 6.058555 8.764965 3.932431 7.496980 3.440297 7.851969 5.753178 9.066440 3.442236 6.969843 2.164116 7.700317 2.189234 6.809235 1.095198 7.193156 11.305330 9.964777 9.949363 9.747803 10.984495 11.494407 7.425792 9.066108 6.684835 9.838816 4.361387 6.994031 2.527747 8.237025 2.507170 6.691376 0.000000 8.403672 8.414050 9.178742 8.064962 7.715090 5.321727 6.202351 4.596593 10.254196 10.302583 9.529082 8.298728 7.554982 7.447964 6.061059 7.255154 3.933624 6.478846 3.440680 6.706782 5.753545 7.884986 3.442290 6.415281 2.164305 7.815412 2.189678 7.109502 1.095360 11.322508 10.004891 10.585524 11.179152 9.868501 9.980506 9.167890 7.525572 6.826329 6.684696 8.627249 4.359371 6.111216 2.528583 8.523079 2.510460 7.363663 0.000000 0.1796733 0.1501396 0.0985556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 316 317 317 317 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 18647 LenP2D= 57078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 308 308 309 309 309 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1287.94040730714 -1287.93026701953 0.010140287615 -1286.59759771914 1.332669300390 -1288.11541691298 -1.517819193841 -1288.23585586631 -0.120438953329 -1288.09699572197 0.138860144340 -1288.32453898388 -0.227543261916 -1288.34877033804 -0.024231354159 -1288.34943411094 -0.000663772897 -1288.34978311367 -0.000349002728 -1288.34984347955 -0.000060365885 -1288.34986785383 -0.000024374282 -1288.34990236395 -0.000034510115 -1288.34993388455 -0.000031520600 -1288.34994578641 -0.000011901857 -1288.34988308037 0.000062706039 -1288.34989771536 -0.000014634993 -1288.34989509758 0.000002617785 -1288.34989801881 -0.000002921240 -1288.34989806098 -0.000000042168 -1288.34989806259 -0.000000001604 -1288.34989806302 -0.000000000429 -1288.34989806305 -0.000000000033 -1288.34989806305 0.000000000000 -1288.34989806 24 1.283016858318e+03 -8.427168233370e+03 3.143373380739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 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. -7.92468048e-01 1.08928568e+00 -3.56586741e-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 8 8 7 7 7 7 7 7 6 6 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 0.019069886 -0.014886314 0.066829968 0.029379451 -0.026899904 -0.059921170 0.004605376 -0.005322709 0.005334645 0.001864265 0.006343737 0.003264528 -0.001113589 0.000530608 -0.015755061 -0.004200686 0.008251541 0.013616054 -0.016570327 0.004635668 0.003415104 -0.016859236 -0.007651514 -0.001989920 0.006006743 -0.003651934 -0.008139223 0.000829448 0.013256740 0.000018042 0.000970709 -0.012360583 0.002138853 -0.016023351 0.018738549 -0.061579541 -0.022495348 0.022151548 0.056863684 0.005788859 0.001010281 0.015333714 0.007954031 -0.008845267 -0.011567010 0.005725044 -0.002526250 -0.009319992 0.003492963 0.007727062 0.006510710 -0.005472405 0.001874882 0.007063894 -0.004127850 -0.006063683 -0.005164525 0.016638374 -0.002977903 -0.000138136 0.016923041 0.004483017 -0.001943212 0.020654426 -0.002496949 0.004603339 0.020948067 0.003138884 -0.003084227 0.009277614 0.001427016 0.019289306 0.011695454 -0.010740991 -0.014480983 -0.018395513 0.001918244 -0.006110531 -0.018312462 -0.001077579 0.005097007 -0.010384047 -0.000901622 -0.016566574 -0.012445239 0.008567922 0.012353861 0.000629480 0.000248556 0.002715679 0.001020759 0.000808724 0.003821661 -0.005462736 -0.000306220 -0.008061076 -0.002663848 -0.003171500 0.001432231 -0.002647565 -0.000585125 -0.004312711 -0.005155881 0.005402006 0.002010937 -0.007084828 0.001992959 0.000155410 -0.004401892 -0.003934254 -0.002242152 -0.002034383 -0.000114350 -0.004708373 -0.002882927 0.002854008 0.003929069 0.001731751 -0.000404095 -0.000783973 0.000567753 -0.000273845 0.000145300 -0.000196751 0.000284443 0.002000763 0.000179604 -0.001365189 -0.001416374 -0.000332826 -0.000419250 -0.003074120 -0.000542452 0.001958289 0.002202167 -0.003011204 0.000534473 0.000380247 -0.003135749 -0.001162126 -0.000167291 0.066829968 0.013561068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.36896996236 -1288.36898093765 -0.000010975293 -1288.36898081894 0.000000118709 -1288.36898098954 -0.000000170596 -1288.36898102626 -0.000000036720 -1288.36898102882 -0.000000002565 -1288.36898102903 -0.000000000207 -1288.36898102911 -0.000000000076 -1288.36898102908 0.000000000027 -1288.36898103 9 1.282271429916e+03 -8.232431427581e+03 3.046329150464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.013292 -9.997369 -9.975082 -9.972544 -9.969565 -9.963160 -9.961408 -9.961245 -9.958796 -9.949608 -9.943724 -9.937889 -9.937546 -9.933864 -9.932080 -9.930742 -9.927891 -9.926926 -9.922234 -9.922202 -9.904608 -0.957780 -0.941846 -0.922173 -0.910087 -0.863479 -0.850105 -0.848250 -0.833868 -0.798002 -0.787410 -0.726507 -0.714431 -0.706424 -0.702095 -0.694533 -0.654453 -0.634440 -0.622617 -0.609849 -0.597818 -0.570633 -0.567047 -0.557802 -0.539592 -0.521465 -0.513796 -0.507235 -0.503323 -0.496391 -0.484510 -0.473342 -0.450921 -0.441132 -0.433653 -0.428862 -0.421866 -0.416896 -0.411970 -0.411188 -0.405204 -0.403000 -0.400631 -0.399260 -0.389750 -0.384261 -0.368019 -0.364165 -0.352812 -0.350547 -0.344360 -0.341590 -0.335728 -0.333286 -0.329227 -0.327767 -0.324796 -0.319680 -0.315165 -0.306907 -0.304507 -0.272673 -0.260259 -0.256080 -0.245644 -0.241945 -0.232414 -0.230779 -0.227491 -0.217094 -0.209376 -0.208447 -0.194252 -0.127745 -0.115841 -0.088523 -0.076611 -0.051073 -0.040589 -0.028086 -0.014931 0.038244 0.051288 0.068344 0.080907 0.086125 0.093259 0.094694 0.102480 0.104904 0.109761 0.112761 0.114754 0.116211 0.120733 0.122777 0.126294 0.132808 0.135412 0.138103 0.140810 0.142291 0.150278 0.155316 0.162815 0.170721 0.174941 0.178949 0.184353 0.194987 0.196984 0.203594 0.210172 0.215470 0.217527 0.223994 0.225650 0.230521 0.232264 0.239970 0.242231 0.244664 0.256252 0.260002 0.262978 0.270176 0.270792 0.275015 0.281176 0.291193 0.294694 0.296098 0.303103 0.305443 0.308569 0.309790 0.313849 0.314458 0.321434 0.324953 0.327040 0.328152 0.332162 0.335706 0.337777 0.343082 0.346093 0.352832 0.354959 0.357280 0.359002 0.365309 0.371681 0.376033 0.379158 0.380974 0.385678 0.387914 0.393184 0.400530 0.403025 0.405584 0.408333 0.416042 0.421457 0.425604 0.430784 0.434908 0.444408 0.447500 0.452112 0.459703 0.469931 0.476533 0.481930 0.484865 0.488800 0.493065 0.495938 0.507816 0.515997 0.520526 0.528192 0.538704 0.544081 0.553661 0.559814 0.570799 0.588238 0.589487 0.595846 0.601201 0.610161 0.615446 0.618333 0.624073 0.634292 0.646617 0.650673 0.652670 0.662972 0.672975 0.675994 0.692734 0.711889 0.720998 0.725978 0.729421 0.747144 0.756010 0.757944 0.774033 0.792876 0.801470 0.807786 0.822218 0.835994 0.851511 0.860865 0.874065 0.882116 0.895934 0.901626 0.915648 0.931199 0.932020 0.939000 0.947663 0.955185 0.960615 0.973503 0.978608 0.986582 0.991826 1.004301 1.011390 1.025999 1.064344 1.088777 1.089384 1.104889 1.115128 1.116881 1.118862 1.130646 1.137892 1.144287 1.161782 1.168034 1.175524 1.211925 1.235259 1.258745 1.269056 1.281119 1.305186 1.316396 1.335380 1.389977 1.424551 1.454752 1.469503 1.487678 1.502586 1.512750 1.537550 1.567521 1.712973 1.761775 22.266769 22.276183 22.371626 22.379033 22.491619 22.519905 22.531717 22.546188 22.556347 22.565436 22.574051 22.601506 22.625186 22.636504 22.640942 22.644963 22.648954 22.655182 22.658951 22.740338 22.756632 31.492982 31.508755 31.536486 31.538811 31.543278 31.558229 41.570721 41.579742 29.117562 29.117853 22.045170 22.044655 22.045714 22.045086 22.045854 22.044673 15.955817 15.956110 15.953107 15.953835 15.953672 15.953283 15.953632 15.953815 15.953626 15.953808 15.958881 15.955960 15.955757 15.954170 15.954152 15.958819 15.955931 15.955666 15.952971 15.955000 15.957611 2.377380 2.372309 1.856897 1.861646 2.089915 2.097534 2.109357 2.121244 1.546589 1.544955 1.625802 1.663632 1.675133 1.659413 1.672808 1.659291 1.717618 1.703655 1.683551 1.696159 1.550189 1.594922 1.521743 1.639247 1.575802 1.485908 1.471480 1.470325 1.445714 1.404565 1.399383 1.302474 1.344989 1.348110 1.475311 1.414573 1.197224 1.333270 1.376488 1.343871 1.156368 1.367060 1.333700 1.361340 1.265614 1.303265 1.919159 1.476149 1.830143 1.498384 1.548667 1.410948 1.341462 1.262928 1.555496 1.441175 1.359553 1.347594 1.313764 1.461851 1.925018 1.848053 1.379785 1.296018 1.330718 2.007066 1.389385 1.956581 2.067070 2.063747 2.092857 2.232133 1.788339 1.787256 1.603427 1.596668 1.547952 1.550291 1.898142 1.913559 1.939349 1.971019 1.435693 1.385278 1.319023 1.403142 1.510908 1.964121 1.345230 1.206179 1.860463 1.259076 1.252528 1.363227 1.223399 1.356115 1.361499 1.340584 1.365296 1.458316 1.352058 1.524011 1.527662 1.525814 1.836221 1.520422 1.823841 1.791712 1.498675 1.883537 1.553901 1.538012 1.688291 1.354122 1.361234 1.495429 1.551232 1.752564 1.540490 1.599904 1.345954 1.421414 1.697746 1.498431 1.430477 1.390585 1.509733 1.619633 1.463602 1.792864 1.618638 1.876500 1.642281 1.935646 1.375255 1.877400 1.915047 1.805513 1.639269 1.700403 1.781141 1.784978 1.778352 1.911622 1.704175 2.194704 2.021334 1.894521 1.811859 1.794205 1.905604 1.896758 1.753694 2.220943 1.967959 1.891062 1.844299 1.869076 1.785457 1.821162 1.901406 1.865078 2.006191 2.224875 2.177453 2.331492 2.115225 2.174848 2.274481 2.604442 2.449006 2.542163 2.237753 1.958934 2.106401 2.112929 2.347546 1.898368 1.932907 2.150279 1.915531 1.958082 2.804586 2.091825 2.836690 1.944401 2.244159 2.063680 1.932496 3.285193 2.882733 2.108617 2.237124 2.366773 2.407290 2.299512 2.173002 2.440791 2.308842 2.814422 2.305049 2.326244 2.254704 2.256449 2.222073 2.331189 2.224708 2.195586 2.150509 2.389285 2.253846 2.687763 2.635261 2.506097 2.500265 2.752713 2.665320 2.538029 2.492199 2.829681 2.853744 2.920638 2.873432 2.818662 2.818554 2.627501 2.748496 2.761434 2.817321 2.817982 2.893436 2.934373 2.775179 2.785196 2.807312 2.902958 2.746580 2.749197 2.790457 2.779974 2.618220 2.858406 2.778915 2.704125 2.815431 2.728144 2.872815 2.796148 2.625086 2.655317 2.867600 3.079059 2.829799 2.734382 2.940220 2.838499 2.880950 2.899811 3.744138 3.125670 3.851457 3.065325 3.956476 3.904830 3.974831 4.039521 5.150610 5.198959 57.412462 57.412453 57.419349 57.420173 57.412885 57.413191 57.412670 57.401127 57.400974 57.401570 57.402109 57.399067 57.398436 57.394471 57.392358 57.380624 57.390070 57.385450 57.397903 57.380903 57.381608 80.072196 80.071069 80.066891 80.067438 80.069591 80.066888 105.843965 105.842330 1.282271429916D+03 PT14678.700S 2018-02-10T15:48:52.000+01:00 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 O O N N N N N N C C 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 -0.257600 -0.234142 -0.366571 -0.363132 -0.015036 -0.023091 -0.007084 0.010711 -0.367829 -0.379972 -0.397623 0.183997 0.144169 0.058950 0.043195 0.063018 0.059270 0.107908 0.056635 -0.422615 -0.403147 -0.340903 -0.308688 -0.325979 -0.319369 -0.212944 -0.229528 -0.212380 -0.211968 0.209028 0.253444 0.237385 0.225180 0.220139 0.239795 0.322500 0.365809 0.282537 0.281435 0.266182 0.279888 0.263598 0.264198 0.240946 0.242225 0.239407 0.238052 0.00000 -14.02828 -14.02183 -14.01689 -10.01329 -9.99737 -9.97508 -9.97254 -9.96957 -9.96316 -9.96141 -9.96125 -9.95880 -9.94961 -9.94372 -9.93789 -9.93755 -9.93386 -9.93208 -9.93074 -9.92789 -9.92693 -9.92223 -9.92220 -9.90461 -0.95778 -0.94185 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0.23226 0.23997 0.24223 0.24466 0.25625 0.26000 0.26298 0.27018 0.27079 0.27502 0.28118 0.29119 0.29469 0.29610 0.30310 0.30544 0.30857 0.30979 0.31385 0.31446 0.32143 0.32495 0.32704 0.32815 0.33216 0.33571 0.33778 0.34308 0.34609 0.35283 0.35496 0.35728 0.35900 0.36531 0.37168 0.37603 0.37916 0.38097 0.38568 0.38791 0.39318 0.40053 0.40303 0.40558 0.40833 0.41604 0.42146 0.42560 0.43078 0.43491 0.44441 0.44750 0.45211 0.45970 0.46993 0.47653 0.48193 0.48487 0.48880 0.49306 0.49594 0.50782 0.51600 0.52053 0.52819 0.53870 0.54408 0.55366 0.55981 0.57080 0.58824 0.58949 0.59585 0.60120 0.61016 0.61545 0.61833 0.62407 0.63429 0.64662 0.65067 0.65267 0.66297 0.67298 0.67599 0.69273 0.71189 0.72100 0.72598 0.72942 0.74714 0.75601 0.75794 0.77403 0.79288 0.80147 0.80779 0.82222 0.83599 0.85151 0.86086 0.87407 0.88212 0.89593 0.90163 0.91565 0.93120 0.93202 0.93900 0.94766 0.95519 0.96062 0.97350 0.97861 0.98658 0.99183 1.00430 1.01139 1.02600 1.06434 1.08878 1.08938 1.10489 1.11513 1.11688 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246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 1.13250 0.85919 0.96848 0.87150 1.27518 1.04476 1.05852 0.43005 0.39235 0.26195 1.13252 0.85920 0.97162 0.86061 1.22013 1.11532 1.03958 0.38398 0.37227 0.32080 1.15915 0.83110 0.82521 0.71858 0.97024 1.14464 0.99778 0.10842 0.46014 0.13802 1.15915 0.83112 0.82471 0.72159 0.98344 1.05228 1.07915 0.14557 0.26363 0.29342 1.15975 0.83025 0.88358 0.78282 1.02549 0.82751 1.06826 0.08980 0.26267 0.12109 1.15976 0.83022 0.88400 0.78790 0.96677 1.02771 0.92285 -0.00811 0.27453 0.19639 1.15984 0.83017 0.89263 0.79168 1.03663 0.80414 1.05518 0.05120 0.25610 0.13490 1.15984 0.83017 0.89443 0.78177 0.97398 1.01606 0.90504 -0.03220 0.27212 0.20497 1.17431 0.81423 0.72859 0.61259 0.91422 0.84820 0.89335 0.16047 0.03713 0.15797 1.17431 0.81426 0.73218 0.63899 0.75516 0.90761 0.97252 0.07172 0.11404 0.20231 1.17431 0.81428 0.73304 0.62770 0.77915 0.93631 0.92248 0.09762 0.13790 0.16012 1.17449 0.81394 0.78900 0.24288 0.89662 0.75792 0.84888 0.11748 0.15915 0.02398 1.17449 0.81398 0.78835 0.25139 0.89155 0.81054 0.80326 0.11749 0.11551 0.10134 1.17439 0.81393 0.77110 0.42985 0.92124 0.77343 0.87819 -0.00471 0.20087 -0.03997 1.17440 0.81393 0.77183 0.42847 0.90733 0.85021 0.81251 -0.04799 0.11118 0.10513 1.17436 0.81394 0.76790 0.37040 0.85706 0.79014 0.93934 0.06993 0.19943 -0.06983 1.17436 0.81393 0.76725 0.37332 0.86061 0.87239 0.85355 0.04763 0.07989 0.09260 1.17438 0.81391 0.76900 0.37693 0.93406 0.78641 0.86130 -0.06382 0.19941 0.07177 1.17438 0.81391 0.76859 0.37575 0.92099 0.84465 0.81616 -0.07756 0.14439 0.15270 1.17440 0.81405 0.77131 0.52559 0.86794 0.74318 0.97514 0.12574 0.19995 0.19509 1.17441 0.81407 0.77186 0.52368 0.88006 0.86349 0.84081 0.13618 0.18821 0.19541 1.17439 0.81402 0.75655 0.55585 0.93248 0.75914 0.92036 0.07010 0.21626 0.14064 1.17439 0.81397 0.75819 0.55407 0.91635 0.87197 0.82414 0.02873 0.17009 0.18657 1.17440 0.81401 0.75726 0.55654 0.91291 0.75454 0.94282 0.11664 0.21332 0.07120 1.17440 0.81401 0.75684 0.55732 0.90032 0.87709 0.83283 0.08186 0.16782 0.15170 1.17443 0.81413 0.75878 0.53428 0.91082 0.75090 0.93671 -0.01593 0.23072 0.11764 1.17443 0.81412 0.75794 0.53839 0.91656 0.85503 0.82865 0.04179 0.11200 0.18885 1.17443 0.81413 0.75853 0.53883 0.93695 0.75013 0.91053 0.13446 0.23274 -0.03548 1.17443 0.81414 0.75794 0.53808 0.93395 0.84715 0.81723 0.14941 0.06454 0.12006 0.51113 0.28512 0.51032 0.24777 0.50917 0.25640 0.51437 0.26458 0.51287 0.26449 0.50985 0.24703 0.48150 0.18214 0.47758 0.14528 0.50915 0.20651 0.50862 0.20430 0.51159 0.22637 0.51196 0.22673 0.51061 0.22515 0.51075 0.22587 0.51437 0.24592 0.51446 0.24494 0.51438 0.24613 0.51478 0.24878 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 O O N N N N N N C C 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 -0.294487 -0.276032 -0.353275 -0.354066 -0.051220 -0.042017 -0.012463 -0.006189 -0.341067 -0.383097 -0.382912 0.175668 0.132087 0.081686 0.072990 0.087318 0.064468 0.076634 0.066034 -0.392388 -0.388169 -0.339785 -0.298468 -0.313649 -0.314194 -0.212485 -0.227759 -0.215256 -0.216936 0.203745 0.241915 0.234427 0.221043 0.222640 0.243120 0.336364 0.377140 0.284348 0.287081 0.262038 0.261315 0.264242 0.263378 0.239710 0.240597 0.239485 0.236443 0.00000 -1.21759006e+00 1.74733434e+00 -6.47525391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0948 4.4413 -1.6458 5.6579 -140.5192 -178.8693 -163.9113 7.7003 -0.6554 -17.9675 20.5807 -17.7693 -2.8114 7.7003 -0.6554 -17.9675 -65.6260 88.5359 -44.2852 -62.8476 66.8584 -7.9454 -44.8107 40.3313 -8.8903 2.4888 -6254.7707 -6739.1419 -1680.3952 467.0667 59.9356 421.7565 437.0602 93.1036 433.5774 -2167.0739 -1433.4645 -1355.8292 -67.5905 108.3760 61.9476 0 -1288.368981 3.603E-9 5.802E-6 15.3012627,-13.2110659,-2.0901969,5.7249604,-0.4872674,-13.3584113 C01 [X(C21H18N6O2)] -1.2175901 1.7473343 -0.6475254 @ -0.000003304 0.000005381 -0.000029995 -0.000005845 0.000010689 0.000020115 0.000002011 0.000003919 0.000001520 0.000003709 -0.000000704 -0.000018708 -0.000002250 -0.000002319 0.000004141 -0.000004251 0.000001374 0.000001350 0.000003277 -0.000003431 -0.000000534 0.000010609 0.000004450 -0.000001197 -0.000014236 -0.000000412 0.000000338 0.000000803 -0.000006053 0.000004644 0.000004975 0.000006492 0.000012855 0.000009724 -0.000003832 0.000020626 0.000003682 0.000002922 -0.000012448 -0.000007029 -0.000007156 -0.000010705 0.000004763 -0.000000047 -0.000001715 -0.000003480 0.000003627 -0.000001509 0.000001628 -0.000003668 0.000002973 -0.000000795 0.000001211 -0.000003034 0.000002190 0.000000960 0.000007041 -0.000008355 0.000014335 -0.000000942 -0.000013003 -0.000000588 0.000005075 -0.000007047 -0.000002649 0.000001389 0.000004389 -0.000001408 -0.000006156 0.000000543 -0.000002024 -0.000006976 -0.000000200 0.000003931 0.000002022 0.000002067 -0.000002764 0.000001715 0.000000681 -0.000003525 -0.000000004 0.000002030 -0.000002734 0.000001930 0.000003292 -0.000000589 0.000000000 -0.000000636 -0.000000277 0.000002024 -0.000000709 -0.000000711 -0.000008368 0.000001663 0.000002821 0.000002253 0.000000383 -0.000000787 -0.000000518 -0.000000314 0.000003568 0.000002283 0.000006492 0.000003825 -0.000002952 -0.000002526 -0.000002527 0.000000353 -0.000002887 -0.000007793 0.000005528 0.000000426 -0.000001974 0.000001839 0.000004440 -0.000002461 0.000001122 -0.000000963 -0.000000666 -0.000000931 -0.000001589 0.000000324 0.000002980 -0.000000728 -0.000001604 -0.000000961 0.000002261 -0.000001155 0.000001418 -0.000000498 -0.000002198 -0.000000260 0.000002185 0.000000451 -0.000000082 -0.000000225 -0.000002900 -0.000001012 0.000002645 -0.000001323 0.000001475 368.2636999999997 AuxInfo=1/0/N:28,29,26,27,9,24,25,22,23,10,11,20,21,18,19,16,17,14,15,12,13,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2,27.2,28.1,29.1/rA:47O1O1NNN2N2N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s1s3;s2s4;s5s12;s6s13;s5;s6;s7s16;s8s17;s7s14;s8s15;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s10;s10;s11;s11;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000250372 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H18N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2636999999997 0 1 AuxInfo=1/0/N:28,29,26,27,9,24,25,22,23,10,11,20,21,18,19,16,17,14,15,12,13,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2,27.2,28.1,29.1/rA:47O1O1NNN2N2N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s1s3;s2s4;s5s12;s6s13;s5;s6;s7s16;s8s17;s7s14;s8s15;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s10;s10;s11;s11;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22062.inp" -scrdir="/scratch/" chk=000250372-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250372 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 16 16 14 14 14 14 14 14 12 12 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 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000058 0.088076 0.025275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.480252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2615.4617956423 326 768 326 101 101 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 47 47 47 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 0 368.2636999999997 AuxInfo=1/0/N:28,29,26,27,9,24,25,22,23,10,11,20,21,18,19,16,17,14,15,12,13,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2,27.2,28.1,29.1/rA:47O1O1NNN2N2N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s1s3;s2s4;s5s12;s6s13;s5;s6;s7s16;s8s17;s7s14;s8s15;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s10;s10;s11;s11;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325789 0.000000 2.343087 4.799850 0.000000 3.084472 2.339570 3.266760 0.000000 3.622685 6.119258 2.710681 4.884670 0.000000 3.941793 3.624324 4.557953 2.744039 4.573812 0.000000 4.232238 7.631314 4.856548 6.066511 2.879470 4.731005 0.000000 6.754492 4.215477 6.843688 4.872287 6.466878 2.882145 6.713448 0.000000 3.672592 3.464558 2.556420 2.536663 5.068832 5.026313 7.093710 6.942536 0.000000 2.904784 4.699782 1.471295 3.264710 4.171937 5.317313 6.236162 7.559688 1.549373 0.000000 3.410310 2.855278 3.283197 1.468617 5.542832 4.208468 7.034021 6.227617 1.550380 2.619845 0.000000 1.278088 5.150843 1.369290 3.228643 2.456741 3.928295 3.797656 6.519319 3.448654 2.498849 3.621170 0.000000 4.256074 1.277084 4.103462 1.370682 5.268917 2.465678 6.496517 3.797181 3.310193 4.244155 2.474358 4.169800 0.000000 2.433728 5.882144 2.417591 4.223905 1.350142 3.960267 2.439541 6.317997 4.739286 3.819982 4.923142 1.509802 4.853032 0.000000 4.606722 2.429103 4.737474 2.431645 5.126786 1.350094 5.847652 2.442573 4.619727 5.265134 3.817120 4.480663 1.511779 4.728052 0.000000 4.765569 7.110458 4.097128 6.027040 1.386458 5.169853 2.479875 6.709994 6.417929 5.556922 6.828929 3.720875 6.251751 2.333842 5.830242 0.000000 4.949351 4.761873 5.648168 4.131706 5.056292 1.388139 4.602383 2.479606 6.375239 6.568949 5.596245 4.894143 3.728327 4.544062 2.334277 5.297786 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5.305404 2.460004 6.944528 0.000000 7.370831 9.453590 6.934523 8.592030 4.223861 7.113647 3.710394 7.972502 9.213255 8.392765 9.548979 6.466772 8.616195 4.985518 7.858125 2.837403 6.721372 2.445254 7.189183 4.774686 8.257413 2.459990 6.260715 1.397851 7.210972 1.433488 6.292177 0.000000 7.400121 7.363117 8.161781 6.969802 6.856914 4.226558 5.536863 3.710905 9.169637 9.248696 8.434235 7.302599 6.473685 6.538044 4.987882 6.538335 2.838422 5.869846 2.445588 5.882189 4.775129 7.256942 2.459507 6.025733 1.398096 7.362824 1.433209 6.783327 0.000000 4.528806 4.091860 3.453660 3.442830 6.052090 6.057725 8.127357 7.879058 1.108942 2.153262 2.159301 4.404566 4.168149 5.746342 5.573929 7.413228 7.423193 8.352224 8.237662 6.909927 6.617183 8.092290 8.230448 9.728079 9.635831 9.477758 9.598765 10.219731 10.234090 0.000000 4.286947 2.968489 2.784442 2.734232 4.922452 4.918661 7.165117 6.457256 1.105793 2.199775 2.178982 3.801876 3.051776 4.847572 4.317740 6.193894 6.206491 7.211113 6.878006 6.087922 5.235916 6.759286 7.130838 8.516572 8.254842 8.112059 8.434261 8.902992 8.934110 1.777169 0.000000 2.551117 5.304938 2.085335 3.531996 4.677412 5.615181 6.341048 8.090376 2.181938 1.105949 2.782702 2.600929 4.729029 4.053073 5.722826 6.042896 6.863961 6.762322 8.010947 5.059971 7.051362 6.981918 7.248066 8.178774 9.280159 8.328580 8.607368 8.858013 9.535963 2.558067 3.102363 0.000000 3.853175 5.431267 2.089146 4.285197 4.536919 6.298560 6.853266 8.399745 2.177802 1.106266 3.538611 3.297744 5.140297 4.436662 6.184422 5.877868 7.515881 6.915729 8.486185 5.733561 7.328190 6.484736 8.044477 8.258234 9.761058 7.874056 9.354295 8.666594 10.140910 2.381974 2.592870 1.789030 0.000000 3.094334 3.854880 3.548893 2.092866 5.882245 4.631746 7.093280 6.922439 2.189758 2.793749 1.104495 3.652314 3.321194 5.064103 4.495072 7.180448 5.984689 7.709838 7.008767 5.790674 5.784048 8.217084 6.610491 9.112945 8.360231 9.511570 8.001826 9.912417 8.784626 2.570150 3.092993 2.501185 3.744183 0.000000 4.486151 2.542084 4.296973 2.084941 6.507997 4.714921 8.019676 6.338721 2.166525 3.531426 1.105184 4.705277 2.604150 5.956332 4.063926 7.764979 6.077858 8.445446 6.778907 6.818326 5.051274 8.611639 7.031776 9.791771 8.196821 9.904785 8.374118 10.440038 8.889887 2.382305 2.542667 3.733362 4.303279 1.797217 0.000000 3.218273 5.047251 1.026954 3.893836 2.216139 4.856233 4.819422 6.848986 3.119794 2.186221 4.023148 2.037148 4.460487 2.474334 4.968301 3.544592 5.824068 4.666313 6.755908 3.908402 6.028796 4.186952 6.259059 5.971681 7.889793 5.578172 7.445965 6.340795 8.186548 3.982926 3.006373 2.988517 2.410311 4.454213 4.944856 0.000000 2.328059 3.239230 3.120833 1.027174 4.439030 2.312912 5.236001 4.904237 3.133656 3.415076 2.172965 2.660872 2.070398 3.568304 2.545955 5.524100 3.644229 5.862016 4.762158 4.076302 3.979388 6.639380 4.283247 7.187089 6.069949 7.799615 5.674679 8.039442 6.440612 4.093531 3.453492 3.503032 4.498718 2.379696 2.968388 3.820469 0.000000 2.556104 6.823310 4.079873 4.835101 3.410427 4.056144 2.101050 6.662050 5.985841 5.175526 5.667902 2.733797 5.598411 2.188162 5.224274 3.840310 4.349989 3.328145 5.742313 1.093682 6.421266 5.268769 3.698667 4.531021 6.429639 6.062477 4.694199 5.756076 5.992057 6.953230 6.336348 4.990817 5.981945 5.478270 6.676944 4.491741 3.870291 0.000000 6.678891 2.532832 6.368296 4.076493 6.709441 3.411692 7.691793 2.100533 5.771667 6.732131 5.129874 6.415156 2.726200 6.615811 2.190129 7.284724 3.839416 7.755915 3.327956 7.132615 1.093476 7.781606 5.267879 8.630625 4.530611 8.633179 6.061965 9.028646 5.756102 6.540728 5.164188 7.364347 7.487898 6.008200 4.963084 6.404359 4.545899 7.345297 0.000000 6.220627 7.493346 4.753941 6.936855 2.648544 6.463142 4.648070 7.473372 6.771319 6.018517 7.540582 4.986575 6.957154 3.990010 6.733154 2.173231 6.697170 3.473235 7.205416 4.815574 7.235761 1.094353 6.868241 3.954081 7.815012 2.183587 7.491901 3.464700 7.944017 7.635996 6.282022 6.768123 6.008787 8.094040 8.353988 3.838760 6.722976 5.884911 7.701151 0.000000 4.211106 6.228034 5.558142 4.801075 4.737303 2.650396 3.239965 4.648299 6.835425 6.596851 6.099603 4.403142 5.000851 3.863569 3.991574 4.882353 2.173945 4.215883 3.472133 2.997499 4.816460 6.117981 1.093701 5.047976 3.952376 6.684623 2.180987 6.220707 3.462482 7.882954 6.948399 6.616761 7.555661 6.144324 6.832979 5.873738 3.927758 2.720433 5.885853 6.790217 0.000000 6.850410 9.612061 7.135756 8.403264 4.629021 6.644518 2.635782 7.832554 9.425779 8.586449 9.462630 6.278456 8.574507 4.798232 7.681667 3.467697 6.081348 2.168070 6.755095 3.971938 8.219319 3.953872 5.202723 1.094208 6.639768 3.466392 5.071173 2.186298 5.852307 10.474245 9.317185 8.819270 9.066871 9.636507 10.396036 6.834260 7.650365 4.672927 9.159616 5.047855 4.999820 0.000000 8.382527 6.833918 8.737148 7.159480 7.674034 4.631229 7.081112 2.634815 9.308982 9.688414 8.596505 8.162734 6.279624 7.564671 4.800150 7.466368 3.467509 7.161522 2.167903 7.272243 3.971040 7.939062 3.952887 7.363479 1.094343 8.106429 3.466398 7.829303 2.187074 10.312148 8.871121 10.147804 10.532444 9.159844 8.826253 8.668946 6.929660 7.497603 4.671400 8.402014 5.046276 7.420594 0.000000 8.174445 9.519482 7.097954 9.025206 4.595442 7.938623 5.328407 8.505096 9.200265 8.446352 9.820933 7.051347 8.924239 5.758335 8.367508 3.439517 7.752380 3.935179 8.047862 6.063115 8.639318 2.163103 7.651793 3.442974 8.229827 1.095158 7.839755 2.189539 8.128452 10.111524 8.703639 9.114359 8.490515 10.345742 10.633301 6.264336 8.691594 7.142649 9.196537 2.523012 7.705971 4.364063 8.692723 0.000000 6.666020 8.171640 7.845783 7.137554 6.428335 4.594688 4.327327 5.328232 9.229290 8.999916 8.512689 6.730782 7.059294 5.863171 5.757630 6.058540 3.438790 5.026824 3.934474 4.807352 6.062148 7.026228 2.161113 5.180166 3.443717 7.110422 1.095049 6.266080 2.190954 10.300276 9.211813 9.083755 9.903189 8.622862 9.164827 7.983453 6.353485 4.721681 7.141497 7.884180 2.516890 4.730949 4.365910 8.032589 0.000000 8.422785 10.423266 8.029502 9.625853 5.318865 8.013846 4.596252 8.664551 10.297216 9.486917 10.616900 7.548297 9.599110 6.058555 8.764965 3.932431 7.496980 3.440297 7.851969 5.753178 9.066440 3.442236 6.969843 2.164117 7.700317 2.189235 6.809235 1.095198 7.193156 11.305330 9.964777 9.949363 9.747803 10.984496 11.494407 7.425793 9.066109 6.684836 9.838816 4.361388 6.994031 2.527747 8.237025 2.507171 6.691375 0.000000 8.403672 8.414050 9.178742 8.064961 7.715090 5.321727 6.202351 4.596593 10.254196 10.302583 9.529082 8.298728 7.554981 7.447965 6.061058 7.255154 3.933623 6.478846 3.440679 6.706782 5.753545 7.884986 3.442290 6.415281 2.164306 7.815412 2.189677 7.109502 1.095359 11.322508 10.004891 10.585524 11.179152 9.868501 9.980505 9.167890 7.525572 6.826329 6.684696 8.627250 4.359371 6.111217 2.528583 8.523080 2.510460 7.363663 0.000000 C21H18N6O2 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 0 368.2636999999997 AuxInfo=1/0/N:28,29,26,27,9,24,25,22,23,10,11,20,21,18,19,16,17,14,15,12,13,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2,27.2,28.1,29.1/rA:47O1O1NNN2N2N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4s9;s1s3;s2s4;s5s12;s6s13;s5;s6;s7s16;s8s17;s7s14;s8s15;s16;s17;s18;s19;s22;s23;s24s26;s25s27;s9;s9;s10;s10;s11;s11;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796733 0.1501396 0.0985556 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= 22155 NPrTT= 115144 LenC2= 18647 LenP2D= 57078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 308 308 309 309 309 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1287.96499597560 -1287.88964251738 0.075353458228 -1287.85603616476 0.033606352618 -1285.90180141784 1.954234746916 -1285.90223655274 -0.000435134902 -1283.42421589749 2.478020655256 -1271.70126561699 11.722950280496 -1276.17614354918 -4.474877932189 -1287.28557173239 -11.109428183214 -1282.28102503646 5.004546695933 -1288.16588866682 -5.884863630356 -1288.27638724111 -0.110498574290 -1288.33639690587 -0.060009664764 -1288.36259339259 -0.026196486719 -1288.36825773069 -0.005664338100 -1288.36898191585 -0.000724185160 -1288.36908512717 -0.000103211318 -1288.36912364833 -0.000038521161 -1288.36914711040 -0.000023462068 -1288.36916286035 -0.000015749953 -1288.36916756768 -0.000004707333 -1288.36916820374 -0.000000636056 -1288.36916834043 -0.000000136694 -1288.36916837777 -0.000000037335 -1288.36916839283 -0.000000015061 -1288.36916839487 -0.000000002041 -1288.36916839555 -0.000000000680 -1288.36916839550 0.000000000046 -1288.36916840 28 1.282270389071e+03 -8.232429183617e+03 3.046327830509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 939524096 MDV= 939305419 LenX= 939305419 LenY= 939198702 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523296 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= 720000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 9.71D+02 1.53D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 3.14D+02 2.19D+00. 141 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.23D+00 1.27D-01. 141 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.19D-03 1.66D-03. 115 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.78D-07 4.60D-05. 18 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.98D-11 4.12D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 7.08D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 700 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.343 -68.559 232.128 7.494 -6.740 236.791 729.854 -161.648 407.175 41.834 -13.949 603.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10954.600S 2018-02-10T16:34:54.000+01:00 -18.74558 -18.72927 -14.04046 -14.03501 -14.03317 -14.02828 -14.02185 -14.01690 -10.01330 -9.99737 -9.97509 -9.97255 -9.96958 -9.96318 -9.96142 -9.96127 -9.95882 -9.94962 -9.94373 -9.93789 -9.93755 -9.93387 -9.93208 -9.93075 -9.92791 -9.92695 -9.92226 -9.92222 -9.90460 -0.95779 -0.94185 -0.92217 -0.91010 -0.86348 -0.85011 -0.84825 -0.83387 -0.79800 -0.78743 -0.72651 -0.71443 -0.70643 -0.70210 -0.69454 -0.65445 -0.63444 -0.62262 -0.60985 -0.59782 -0.57064 -0.56705 -0.55781 -0.53960 -0.52147 -0.51380 -0.50724 -0.50333 -0.49641 -0.48451 -0.47335 -0.45092 -0.44114 -0.43366 -0.42887 -0.42188 -0.41691 -0.41197 -0.41119 -0.40521 -0.40301 -0.40064 -0.39926 -0.38976 -0.38427 -0.36802 -0.36417 -0.35282 -0.35055 -0.34436 -0.34159 -0.33573 -0.33329 -0.32923 -0.32777 -0.32480 -0.31968 -0.31517 -0.30691 -0.30452 -0.27268 -0.26027 -0.25608 -0.24565 -0.24195 -0.23243 -0.23079 -0.22750 -0.21710 -0.20939 -0.20846 -0.19426 -0.12775 -0.11585 -0.08853 -0.07662 -0.05109 -0.04060 -0.02810 -0.01494 0.03823 0.05128 0.06832 0.08087 0.08609 0.09324 0.09468 0.10247 0.10491 0.10974 0.11275 0.11474 0.11619 0.12071 0.12277 0.12629 0.13280 0.13534 0.13805 0.14080 0.14227 0.15025 0.15531 0.16279 0.17071 0.17492 0.17893 0.18432 0.19489 0.19695 0.20352 0.21012 0.21545 0.21748 0.22396 0.22563 0.23043 0.23224 0.23992 0.24219 0.24463 0.25616 0.25997 0.26293 0.27014 0.27074 0.27497 0.28107 0.29114 0.29469 0.29608 0.30306 0.30541 0.30856 0.30976 0.31379 0.31443 0.32140 0.32490 0.32700 0.32810 0.33211 0.33569 0.33774 0.34305 0.34608 0.35281 0.35497 0.35725 0.35898 0.36530 0.37163 0.37602 0.37914 0.38092 0.38567 0.38780 0.39313 0.40054 0.40298 0.40553 0.40828 0.41605 0.42143 0.42557 0.43078 0.43490 0.44436 0.44746 0.45209 0.45969 0.46989 0.47652 0.48192 0.48484 0.48877 0.49305 0.49589 0.50781 0.51599 0.52052 0.52819 0.53869 0.54407 0.55365 0.55983 0.57079 0.58824 0.58951 0.59584 0.60121 0.61013 0.61547 0.61832 0.62405 0.63430 0.64663 0.65068 0.65267 0.66298 0.67297 0.67598 0.69271 0.71189 0.72095 0.72593 0.72941 0.74711 0.75598 0.75792 0.77401 0.79285 0.80149 0.80775 0.82219 0.83597 0.85147 0.86085 0.87406 0.88210 0.89593 0.90160 0.91564 0.93113 0.93200 0.93897 0.94762 0.95514 0.96056 0.97347 0.97857 0.98647 0.99174 1.00426 1.01132 1.02597 1.06432 1.08874 1.08938 1.10487 1.11508 1.11681 1.11874 1.13057 1.13785 1.14427 1.16173 1.16801 1.17552 1.21192 1.23521 1.25873 1.26903 1.28110 1.30518 1.31635 1.33537 1.38998 1.42448 1.45473 1.46945 1.48767 1.50257 1.51276 1.53753 1.56758 1.71296 1.76178 22.26676 22.27617 22.37162 22.37902 22.49162 22.51990 22.53170 22.54618 22.55633 22.56542 22.57404 22.60150 22.62518 22.63649 22.64094 22.64496 22.64894 22.65517 22.65893 22.74033 22.75661 31.49297 31.50875 31.53648 31.53880 31.54327 31.55822 41.57071 41.57972 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 O O N N N N N N C C 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 -0.294331 -0.276023 -0.353216 -0.354135 -0.051124 -0.041757 -0.012318 -0.006058 -0.340930 -0.383243 -0.382941 0.175279 0.132124 0.081653 0.072789 0.087333 0.064228 0.076456 0.065810 -0.392411 -0.388186 -0.339734 -0.298335 -0.313648 -0.314089 -0.212483 -0.227695 -0.215243 -0.216915 0.203727 0.241867 0.234472 0.221060 0.222699 0.243071 0.336376 0.377187 0.284406 0.287094 0.262019 0.261304 0.264279 0.263359 0.239703 0.240599 0.239475 0.236443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N N N C C C C C C C C C C C C C C C C C C C C C -0.294331 -0.276023 -0.016840 0.023052 -0.051124 -0.041757 -0.012318 -0.006058 0.104665 0.072290 0.082830 0.175279 0.132124 0.081653 0.072789 0.087333 0.064228 0.076456 0.065810 -0.108005 -0.101092 -0.077715 -0.037031 -0.049368 -0.050729 0.027220 0.012903 0.024232 0.019528 0.00000 -1.93179095e+00 -1.06433977e+00 3.00964878e-01 3.64343222e+02 -6.85587309e+01 2.32127745e+02 7.49379967e+00 -6.73974147e+00 2.36791097e+02 -3.5949 -0.0004 0.0004 0.0008 6.4407 11.1292 11.5663 20.9627 33.3644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4518 20.3617 33.3037 42.8701 46.2593 62.0010 85.9007 89.9812 95.4726 105.7683 128.3932 159.6811 179.2065 183.2408 225.7968 244.2390 266.4284 272.9470 289.1855 297.5013 335.7204 344.3264 365.4003 407.8323 412.0253 420.2351 467.5186 489.8986 490.7457 493.2323 496.4317 507.1173 511.6444 528.3154 529.8587 584.1150 586.5261 607.8872 608.7567 633.1482 635.7611 715.5086 738.2555 739.4072 742.4048 746.0727 757.7754 762.9663 767.4341 777.9240 781.2178 801.0519 807.7101 808.6410 865.6581 875.0413 887.5890 889.7467 909.8530 934.1481 944.4652 948.8827 950.6534 960.3400 973.6677 974.9596 976.4694 1000.4802 1002.6511 1010.3425 1011.6601 1049.2371 1078.7690 1111.5868 1112.6896 1115.8691 1151.1147 1153.0474 1168.7462 1175.0908 1193.1905 1193.8364 1214.5322 1241.8471 1245.7634 1262.5179 1273.2701 1274.2924 1275.5536 1284.0430 1310.5725 1325.5052 1326.4405 1350.3672 1365.6876 1370.7288 1373.0151 1377.2641 1411.9015 1413.9167 1446.8692 1450.4052 1454.8016 1455.3739 1456.3551 1477.8887 1479.5612 1494.0556 1511.8681 1517.3480 1518.0740 1551.4347 1551.6875 1595.4421 1601.2324 1616.9223 1617.7404 2984.4703 2999.9432 3011.3348 3051.1558 3063.9312 3079.3815 3138.5668 3139.2459 3152.1044 3153.5508 3162.5259 3166.2783 3166.7279 3168.4520 3176.3990 3178.0729 3471.0272 3475.8461 6.9747 6.0289 7.1451 5.6630 5.1932 7.2050 5.2145 6.4623 8.0299 4.8708 3.6410 3.9130 4.3670 4.3553 5.3555 5.8204 6.0027 4.2094 5.6563 4.4375 3.8479 6.5230 2.8575 4.6263 4.5001 4.3648 2.7619 4.4123 4.2022 3.9963 4.3671 5.0354 2.8360 6.0417 6.2958 7.3392 7.4250 9.3187 9.5196 4.3296 4.5353 1.1276 3.6051 3.0274 4.0531 4.0673 3.6301 2.0099 1.7625 1.5114 1.5256 2.9676 3.1288 3.0981 4.1226 5.6683 1.7379 1.7258 2.9863 3.2612 3.0894 1.4508 1.4358 4.3970 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