Gaussian 09 GINC-KIMIK2063 CBGUSER 000265304 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 310.2474999999998 0 1 AuxInfo=1/0/N:22,25,20,21,23,24,7,16,17,18,19,6,9,11,13,14,8,10,12,15,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48NN2N2NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s10;s3s4s8;s11;s1;s2s3s5;s13;s13;s14;s14;s16;s17;s20s21;s18;s19;s23s24;s6;s6;s7;s7;s9;s9;s11;s11;s1;s16;s17;s4;s4;s18;s19;s20;s21;s22;s5;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20598.inp" -scrdir="/scratch/" chk=000265304.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 000265304 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 9 14 34 10 15 12 15 12 37 38 15 44 45 7 8 26 27 9 28 29 10 12 30 31 11 13 32 33 16 17 18 19 20 35 21 36 23 39 24 40 22 41 22 42 43 25 46 25 47 48 1.4905 1.4181 1.0213 1.3649 1.3854 1.3768 1.3812 1.3915 1.007 1.012 1.3871 1.0088 1.0091 1.537 1.4969 1.1102 1.1112 1.5353 1.1081 1.1074 1.4067 1.4297 1.1149 1.1131 1.5092 1.5055 1.1197 1.1107 1.4029 1.4038 1.4108 1.4162 1.3982 1.0875 1.3962 1.0908 1.3955 1.085 1.3922 1.0857 1.3977 1.0888 1.3993 1.089 1.0877 1.3974 1.09 1.4001 1.0899 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 12 12 12 37 15 15 44 7 7 7 8 8 26 6 6 6 9 9 28 6 6 10 1 1 1 7 7 30 2 2 8 10 10 10 13 13 32 3 3 4 11 11 16 1 1 18 2 2 3 13 13 20 13 13 21 14 14 23 14 14 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 14 34 34 15 15 37 38 38 44 45 45 8 26 27 26 27 27 9 28 29 28 29 29 10 12 12 7 30 31 30 31 31 8 11 11 13 32 33 32 33 33 4 8 8 16 17 17 18 19 19 3 5 5 20 35 35 21 36 36 23 39 39 24 40 40 22 41 41 22 42 42 21 43 43 25 46 46 25 47 47 24 48 48 118.7712 113.0807 114.568 117.14 116.2248 119.2217 118.0606 115.7679 118.7062 118.546 117.247 111.3346 110.6397 110.0253 110.2808 110.4324 103.8882 110.8733 110.3026 109.5312 110.0814 110.6967 105.2116 122.4672 120.8372 116.6897 109.6692 107.8726 111.9006 110.1455 110.414 106.7647 122.5282 114.1774 123.2883 112.7009 109.6607 109.2139 108.2905 111.6544 105.0225 114.8506 122.415 122.6714 120.0779 120.1927 119.7124 122.0757 118.1254 119.6466 124.9831 117.544 117.4049 119.9595 120.3651 119.6743 120.0176 119.7455 120.2368 119.546 120.8308 119.6167 119.6672 120.3776 119.9496 120.2777 119.7637 119.9585 120.2523 119.8092 119.9384 119.779 120.1431 120.0778 120.914 119.3573 119.7286 120.7529 119.5565 119.6903 119.4695 120.3265 120.204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 34 34 34 9 9 34 34 15 15 10 10 15 15 12 12 37 37 38 38 44 44 45 45 8 8 8 26 26 26 27 27 27 7 7 26 26 27 27 6 6 6 28 28 28 29 29 29 6 6 12 12 6 6 10 10 2 2 2 8 8 8 10 10 32 32 33 33 11 11 17 17 11 11 16 16 1 1 19 19 1 1 18 18 13 13 35 35 13 13 36 36 14 14 39 39 14 14 40 40 16 16 41 41 17 17 42 42 18 18 46 46 19 19 47 47 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 9 9 9 14 14 14 14 10 10 15 15 12 12 15 15 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 7 30 31 7 30 31 18 19 18 19 8 11 3 5 4 8 2 5 3 8 3 8 2 3 2 3 9 28 29 9 28 29 9 28 29 10 12 10 12 10 12 1 30 31 1 30 31 1 30 31 2 11 2 11 3 4 3 4 13 32 33 13 32 33 16 17 16 17 16 17 20 35 20 35 21 36 21 36 23 39 23 39 24 40 24 40 22 41 22 41 22 42 22 42 25 46 25 46 25 47 25 47 21 43 21 43 20 43 20 43 24 48 24 48 23 48 23 48 175.0219 -65.0077 52.1392 36.4666 156.4371 -86.416 24.702 -159.8033 162.6713 -21.834 -1.0877 178.0493 1.4664 -175.4466 176.4734 -0.7099 -0.576 176.3409 160.3791 -22.4457 10.7629 -172.0619 -167.6863 15.1624 -14.5449 168.3039 -177.2222 -55.0211 60.3249 -54.2137 67.9873 -176.6667 60.0086 -177.7904 -62.4443 -97.2746 83.636 139.5116 -39.5778 25.2605 -153.8289 173.1778 54.6044 -63.0642 50.848 -67.7254 174.6059 -65.0493 176.3773 58.7086 -179.1962 1.7456 -0.0713 -179.1295 -179.8402 3.1964 1.0197 -175.9437 106.004 -14.707 -129.289 -74.8665 164.4225 49.8405 130.9372 -50.5682 -107.5707 70.9238 7.5767 -173.9287 178.8095 -0.7991 0.3077 -179.3009 -178.9654 0.887 -0.4653 179.3871 174.8355 -4.2324 -0.5926 -179.6605 -174.8983 4.2339 0.7094 179.8416 0.0455 -179.8897 179.6568 -0.2783 0.2704 -179.8191 -179.5812 0.3293 0.3292 -179.7149 179.4085 -0.6355 -0.5624 179.6099 -179.6983 0.474 -0.2419 179.8854 179.6931 -0.1796 0.0836 179.9564 -179.8268 0.046 -0.176 179.912 179.8682 -0.0438 0.2944 -179.7935 -179.8781 0.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 288 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= 98497 LenC2= 15614 LenP2D= 47801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00281 0.00303 0.00513 0.00598 0.00680 0.00692 0.00842 0.01121 0.01423 0.01499 0.01526 0.01793 0.01813 0.01857 0.01864 0.01927 0.01958 0.02023 0.02061 0.02063 0.02071 0.02083 0.02094 0.02102 0.02104 0.02108 0.02108 0.02114 0.02116 0.02123 0.02136 0.02146 0.02154 0.02440 0.03272 0.03523 0.04015 0.04141 0.04799 0.04911 0.05025 0.05429 0.05499 0.06562 0.08230 0.09049 0.09529 0.10190 0.12104 0.12440 0.13008 0.13566 0.15922 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16009 0.16023 0.16055 0.16239 0.21461 0.21972 0.21988 0.21997 0.21999 0.22012 0.22076 0.22224 0.22719 0.23467 0.23632 0.24937 0.24959 0.24997 0.25001 0.25012 0.25043 0.25116 0.25708 0.28323 0.28955 0.29122 0.31570 0.31642 0.32003 0.32156 0.32245 0.32519 0.32575 0.32588 0.32804 0.32895 0.33091 0.33785 0.34740 0.34817 0.34841 0.34935 0.34986 0.35102 0.35176 0.35330 0.35395 0.35736 0.39770 0.40723 0.41387 0.41635 0.41676 0.42281 0.44356 0.44369 0.44658 0.45117 0.45279 0.45621 0.45777 0.46010 0.46035 0.46164 0.46286 0.46376 0.46644 0.46898 0.47386 0.47728 0.48843 0.49595 0.51554 0.52338 RFO step: Lambda=-6.69029025D-08. 1 2 3 0.00126332 0.00000347 0.00000000 0.00000123 0.00000065 0.00000065 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 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 2.76445 2.63882 1.92637 2.59486 2.59467 2.58534 2.58387 2.61346 1.91697 1.92306 2.60503 1.91919 1.91949 2.93776 2.86865 2.10015 2.08715 2.91209 2.09470 2.09471 2.67890 2.71648 2.10312 2.10399 2.88115 2.89478 2.08854 2.08940 2.67934 2.68200 2.69719 2.69984 2.67267 2.07485 2.66792 2.07116 2.66771 2.06857 2.65946 2.07510 2.67073 2.07138 2.67447 2.07151 2.07086 2.67072 2.07233 2.67801 2.07201 2.06888 2.16623 2.05434 2.06079 2.02815 2.02764 2.13256 2.05242 2.09626 2.08314 2.07395 2.12606 1.97532 1.90382 1.90458 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0.00000 0.00005 -0.00007 0.00007 -0.00001 0.00000 -0.00008 0.00008 -0.00006 -0.00010 -0.00004 0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00013 0.00015 -0.00004 -0.00005 0.00008 0.00026 -0.00012 0.00006 0.00014 -0.00023 0.00020 0.00004 -0.00003 -0.00010 -0.00001 -0.00013 -0.00010 0.00000 0.00011 0.00018 -0.00003 -0.00017 -0.00004 -0.00001 0.00005 0.00009 0.00014 -0.00021 0.00013 -0.00016 0.00001 -0.00001 0.00005 -0.00005 0.00007 0.00019 -0.00006 -0.00004 0.00013 -0.00031 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00006 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00006 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00104 0.00136 0.00133 -0.00466 -0.00434 -0.00437 -0.00236 -0.00190 0.00336 0.00382 -0.00019 -0.00011 -0.00037 -0.00070 -0.00045 -0.00002 0.00047 0.00080 -0.00289 -0.00331 0.00095 0.00052 -0.00165 -0.00195 0.00193 0.00163 -0.00011 0.00005 -0.00009 -0.00007 0.00009 -0.00005 -0.00022 -0.00006 -0.00019 0.00046 0.00082 0.00034 0.00070 0.00056 0.00092 -0.00002 -0.00034 -0.00033 -0.00008 -0.00040 -0.00040 0.00003 -0.00029 -0.00028 0.00090 0.00082 0.00056 0.00048 -0.00078 -0.00033 -0.00045 0.00001 -0.00101 -0.00114 -0.00084 -0.00093 -0.00106 -0.00077 0.00011 0.00008 0.00037 0.00034 0.00004 0.00001 -0.00003 -0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00046 0.00030 0.00000 -0.00016 -0.00033 -0.00020 0.00011 0.00025 0.00002 0.00002 0.00006 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00007 -0.00007 0.00009 0.00009 -0.00016 -0.00004 -0.00029 -0.00018 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00008 0.00013 -0.00003 0.00002 2.76444 2.63882 1.92634 2.59488 2.59467 2.58544 2.58391 2.61343 1.91700 1.92304 2.60503 1.91923 1.91952 2.93768 2.86866 2.10015 2.08721 2.91203 2.09477 2.09470 2.67890 2.71640 2.10320 2.10393 2.88106 2.89474 2.08859 2.08941 2.67939 2.68197 2.69718 2.69988 2.67268 2.07482 2.66796 2.07114 2.66771 2.06855 2.65948 2.07507 2.67075 2.07139 2.67445 2.07152 2.07086 2.67072 2.07234 2.67801 2.07202 2.06887 2.16625 2.05446 2.06094 2.02811 2.02758 2.13263 2.05268 2.09614 2.08319 2.07410 2.12583 1.97552 1.90386 1.90455 1.92555 1.91722 1.83149 1.95776 1.91830 1.89951 1.91371 1.91201 1.85991 2.15077 2.11550 2.01661 1.93343 1.92324 1.93211 1.90859 1.90723 1.85761 2.14532 2.00095 2.13678 1.98394 1.85343 1.93184 1.90863 1.90890 1.87318 2.01000 2.14335 2.12984 2.11004 2.10170 2.07120 2.12351 2.09289 2.06678 2.20533 2.03685 2.04100 2.10885 2.08597 2.08832 2.10506 2.07760 2.10053 2.09811 2.09913 2.08594 2.10549 2.08412 2.09358 2.09578 2.09186 2.09555 2.10024 2.09047 2.09247 2.08524 2.09849 2.09945 2.11494 2.07696 2.09129 2.10887 2.08077 2.09355 2.07218 2.10624 2.10476 -3.13219 -1.01780 1.03237 0.07009 2.18449 -2.04853 0.01723 -3.12627 3.09793 -0.04557 -0.00379 -3.12821 -0.00521 3.13802 -3.13805 0.00274 0.00567 -3.13756 -3.10536 0.03702 -0.02693 3.11545 3.13775 -0.00236 0.00830 -3.13181 -3.11271 -0.97887 1.05190 -0.96188 1.17196 -3.08045 1.02986 -3.11948 -1.08871 -1.68525 1.42874 2.45911 -0.71008 0.44831 -2.72089 3.13994 1.01691 -1.01003 1.00349 -1.11954 3.13671 -1.03186 3.12829 1.10135 3.12641 -0.03367 0.01098 3.13408 -3.12647 0.01427 -0.01046 3.13028 1.75958 -0.33961 -2.36727 -1.36494 2.81906 0.79140 2.32363 -0.84267 -1.89181 1.22508 0.15485 -3.01145 3.11619 -0.01467 -0.00113 -3.13199 -3.11797 0.02199 -0.00053 3.13943 3.13873 -0.00537 -0.00099 3.13810 -3.13947 0.00231 0.00028 -3.14113 0.00276 -3.13889 3.13360 -0.00804 0.00057 3.14035 -3.13937 0.00041 0.00091 3.14123 -3.13820 0.00213 0.00053 -3.14085 -3.14125 0.00056 -0.00269 3.14035 3.13895 -0.00119 0.00104 3.14119 -3.13873 0.00142 -0.00010 3.14063 -3.14041 0.00031 -0.00062 -3.14135 3.14076 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.006974 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.374858e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 9 14 34 10 15 12 15 12 37 38 15 44 45 7 8 26 27 9 28 29 10 12 30 31 11 13 32 33 16 17 18 19 20 35 21 36 23 39 24 40 22 41 22 42 43 25 46 25 47 48 1.4629 1.3964 1.0194 1.3731 1.373 1.3681 1.3673 1.383 1.0144 1.0176 1.3785 1.0156 1.0157 1.5546 1.518 1.1114 1.1045 1.541 1.1085 1.1085 1.4176 1.4375 1.1129 1.1134 1.5246 1.5319 1.1052 1.1057 1.4178 1.4193 1.4273 1.4287 1.4143 1.098 1.4118 1.096 1.4117 1.0946 1.4073 1.0981 1.4133 1.0961 1.4153 1.0962 1.0959 1.4133 1.0966 1.4171 1.0965 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 10 12 12 12 37 15 15 44 7 7 7 8 8 26 6 6 6 9 9 28 6 6 10 1 1 1 7 7 30 2 2 8 10 10 10 13 13 32 3 3 4 11 11 16 1 1 18 2 2 3 13 13 20 13 13 21 14 14 23 14 14 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 14 34 34 15 15 37 38 38 44 45 45 8 26 27 26 27 27 9 28 29 28 29 29 10 12 12 7 30 31 30 31 31 8 11 11 13 32 33 32 33 33 4 8 8 16 17 17 18 19 19 3 5 5 20 35 35 21 36 36 23 39 39 24 40 40 22 41 41 22 42 42 21 43 43 25 46 46 25 47 47 24 48 48 124.116 117.7048 118.0743 116.2043 116.175 122.1866 117.5948 120.107 119.3549 118.8288 121.8144 113.1773 109.0808 109.1246 110.3315 109.8488 104.9444 112.177 109.9105 108.8278 109.6371 109.5519 106.5746 123.2321 121.2096 115.5406 110.7721 110.1856 110.7135 109.3465 109.2855 106.4327 122.9181 114.6431 122.4312 113.6674 106.1829 110.6896 109.3583 109.3646 107.3434 115.1645 122.8057 122.0297 120.8973 120.4195 118.6685 121.6706 119.9148 118.4144 126.3531 116.7037 116.9431 120.8302 119.5155 119.6514 120.6128 119.0357 120.3514 120.215 120.2728 119.5121 120.6389 119.4086 119.9525 120.0788 119.8551 120.0661 120.3337 119.7756 119.8906 119.4758 120.2331 120.2911 121.1765 118.9995 119.824 120.8285 119.2176 119.9539 118.7267 120.6794 120.5939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 34 34 34 9 9 34 34 15 15 10 10 15 15 12 12 37 37 38 38 44 44 45 45 8 8 8 26 26 26 27 27 27 7 7 26 26 27 27 6 6 6 28 28 28 29 29 29 6 6 12 12 6 6 10 10 2 2 2 8 8 8 10 10 32 32 33 33 11 11 17 17 11 11 16 16 1 1 19 19 1 1 18 18 13 13 35 35 13 13 36 36 14 14 39 39 14 14 40 40 16 16 41 41 17 17 42 42 18 18 46 46 19 19 47 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 9 9 9 14 14 14 14 10 10 15 15 12 12 15 15 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 7 30 31 7 30 31 18 19 18 19 8 11 3 5 4 8 2 5 3 8 3 8 2 3 2 3 9 28 29 9 28 29 9 28 29 10 12 10 12 10 12 1 30 31 1 30 31 1 30 31 2 11 2 11 3 4 3 4 13 32 33 13 32 33 16 17 16 17 16 17 20 35 20 35 21 36 21 36 23 39 23 39 24 40 24 40 22 41 22 41 22 42 22 42 25 46 25 46 25 47 25 47 21 43 21 43 20 43 20 43 24 48 24 48 23 48 23 -179.5209 -58.3932 59.0745 4.283 125.4107 -117.1216 1.1225 -179.0133 177.3056 -2.8302 -0.2063 -179.227 -0.2774 179.8354 -179.7712 0.1583 0.2982 -179.8148 -177.7587 2.3111 -1.5975 178.4723 179.8742 -0.024 0.365 -179.5332 -178.339 -56.0884 60.2743 -55.1076 67.143 -176.4944 59.0194 -178.73 -62.3674 -96.5844 81.8134 140.8771 -40.725 25.654 -155.9481 179.9065 58.2844 -57.8513 57.5006 -64.1215 179.7427 -59.1232 179.2547 63.1189 179.0783 -1.9763 0.597 179.5424 -179.0884 0.8364 -0.5736 179.3512 100.8745 -19.3932 -135.586 -78.1515 161.5808 45.388 133.128 -48.2856 -108.4135 70.1729 8.8697 -172.5439 178.5459 -0.8371 -0.0648 -179.4478 -178.6459 1.2608 -0.0283 179.8784 179.8097 -0.3248 -0.0565 179.809 -179.8592 0.1437 0.0094 -179.9877 0.1568 -179.846 179.5389 -0.4639 0.0299 179.9261 -179.8755 0.0206 0.0563 179.9834 -179.8102 0.1169 0.0394 -179.9551 -179.9636 0.042 -0.1535 179.9296 179.8493 -0.0677 0.0613 179.9781 -179.8348 0.0821 -0.0074 179.9457 -179.934 0.0191 -0.0404 -179.9935 179.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2474999999998 AuxInfo=1/0/N:22,25,20,21,23,24,7,16,17,18,19,6,9,11,13,14,8,10,12,15,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48NN2N2NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s10;s3s4s8;s11;s1;s2s3s5;s13;s13;s14;s14;s16;s17;s20s21;s18;s19;s23s24;s6;s6;s7;s7;s9;s9;s11;s11;s1;s16;s17;s4;s4;s18;s19;s20;s21;s22;s5;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.035131 0.000000 6.830968 2.453803 0.000000 5.427900 4.173858 2.332778 0.000000 8.677544 2.370794 2.365435 4.698201 0.000000 3.836043 3.807110 3.821694 2.951211 5.635698 0.000000 2.473710 4.623627 4.537570 3.503499 6.340503 1.536968 0.000000 4.973412 2.430333 2.459686 2.475523 4.139020 1.496933 2.505425 0.000000 1.490508 6.055619 5.959689 4.573414 7.843536 2.530011 1.535300 3.861020 0.000000 5.856322 1.364872 2.801283 3.714816 3.603547 2.545673 3.433892 1.406711 4.785228 0.000000 5.936431 2.414076 4.307017 5.035373 4.780962 3.038851 3.773981 2.566489 4.861849 1.509179 0.000000 5.607455 2.785689 1.376776 1.391459 3.603304 2.545420 3.308399 1.429748 4.653753 2.414488 3.837227 0.000000 6.490004 3.383934 5.112199 5.591991 5.669897 3.390095 4.440622 3.263650 5.221435 2.509531 1.505480 4.539844 0.000000 1.418130 8.377801 8.203014 6.672605 10.079010 5.025642 3.801473 6.282366 2.503486 7.152780 7.097654 6.943998 7.494543 0.000000 7.407444 1.385408 1.381177 3.587028 1.387091 4.250558 5.019360 2.753753 6.501049 2.346777 3.694098 2.341741 4.587334 8.792991 0.000000 6.221255 4.703619 6.270498 6.363459 7.026619 3.737794 4.589710 4.126870 4.967946 3.662928 2.520267 5.492581 1.402932 7.009501 5.885870 0.000000 7.634796 3.484462 5.127885 5.826267 5.454155 4.168445 5.455017 3.780497 6.287737 3.011729 2.522470 4.778563 1.403810 8.658387 4.530733 2.427180 0.000000 2.475107 8.986393 8.764646 7.048036 10.749971 5.354138 4.440138 6.756518 2.935924 7.696437 7.612676 7.430325 7.748513 1.410756 9.410692 7.120672 8.815470 0.000000 2.431121 9.318648 9.191164 7.769939 10.960876 6.228085 4.870080 7.374423 3.766640 8.155315 8.046303 8.008441 8.567851 1.416235 9.736933 8.073660 9.801950 2.443876 0.000000 7.165197 5.777607 7.246205 7.227215 8.002775 4.715868 5.686674 5.190611 5.854343 4.818344 3.804583 6.466036 2.425325 7.796861 6.898439 1.398164 2.796970 7.678259 8.916919 0.000000 8.415639 4.838589 6.284027 6.757184 6.667465 5.060107 6.400681 4.917758 7.003305 4.343378 3.804836 5.870495 2.425114 9.300602 5.787118 2.797683 1.396219 9.264796 10.500603 2.419638 0.000000 8.209356 5.836736 7.254690 7.405023 7.851307 5.297756 6.503728 5.526461 6.815546 5.096240 4.308837 6.631990 2.803510 8.913911 6.859880 2.424702 2.424097 8.746070 10.101149 1.397737 1.399340 0.000000 3.736011 10.368633 10.150248 8.381921 12.144519 6.732484 5.828578 8.147409 4.324927 9.070152 8.920095 8.813952 8.993463 2.424756 10.806195 8.254777 10.063343 1.395539 2.799544 8.701194 10.425492 9.795225 0.000000 3.706183 10.652514 10.513950 8.988039 12.326869 7.436938 6.156949 8.658915 4.919172 9.456379 9.287378 9.298577 9.699410 2.428140 11.085785 9.080059 10.927079 2.803250 1.392227 9.799411 11.524650 11.008401 2.416212 0.000000 4.224241 11.136427 10.956323 9.269630 12.879179 7.663775 6.570150 9.008709 5.154062 9.873622 9.686861 9.666397 9.898835 2.809288 11.580304 9.169176 11.054219 2.429828 2.427348 9.709759 11.499284 10.877494 1.397411 1.400098 0.000000 4.092389 4.513426 4.072603 2.669609 6.111020 1.110229 2.190399 2.150708 2.742550 3.365472 3.979349 2.730792 4.059888 5.148336 4.742258 4.325776 4.600878 5.240466 6.454671 5.052895 5.286443 5.491119 6.581094 7.571200 7.636138 0.000000 4.182835 4.035142 4.583237 3.969175 6.126222 1.111178 2.183264 2.153344 2.779273 2.688327 2.635130 3.426122 2.608308 5.212180 4.761657 2.693123 3.525042 5.414843 6.427805 3.641666 4.289204 4.340654 6.737006 7.564922 7.708021 1.749157 0.000000 2.655668 4.793810 4.207070 2.985024 6.145803 2.184476 1.108068 2.728404 2.180185 3.809135 4.468073 3.044657 5.282004 4.040282 4.899381 5.596605 6.181072 4.789738 4.994385 6.701425 7.192332 7.424586 6.153054 6.309627 6.812311 2.588252 3.104382 0.000000 2.777290 4.390714 4.752009 4.215240 6.217332 2.174083 1.107394 2.757506 2.187516 3.258814 3.340907 3.719114 4.252485 4.091189 4.969608 4.419777 5.413695 4.932680 4.941882 5.665882 6.466524 6.577057 6.270886 6.276443 6.853390 3.101130 2.530738 1.760132 0.000000 2.117710 6.488795 6.085083 4.361622 8.152936 2.739033 2.186156 4.126327 1.114927 5.236855 5.476481 4.721114 5.656946 2.807678 6.794972 5.412025 6.553544 2.795025 4.187704 6.117823 7.141699 6.947946 4.149901 5.179092 5.174998 2.479900 3.072754 2.577152 3.110022 0.000000 2.167573 6.241848 6.519268 5.333286 8.244639 2.810718 2.188240 4.204947 1.113129 4.903177 4.652427 5.233882 4.795820 2.781206 6.889085 4.275416 5.936289 2.985925 4.005677 5.072582 6.527648 6.155424 4.273936 5.030972 5.149809 3.115404 2.599325 3.105100 2.529382 1.788313 0.000000 6.807998 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4.275917 2.959871 6.234469 2.195261 1.108470 2.794527 2.179799 3.887365 4.556115 3.109115 5.454600 4.050320 4.967811 5.835957 6.358363 4.873999 4.966672 6.987156 7.425798 7.709061 6.238303 6.308627 6.868083 2.570556 3.100303 0.000000 2.721075 4.464791 4.799865 4.190398 6.293370 2.181222 1.108471 2.809848 2.178701 3.328245 3.429785 3.763264 4.437692 4.063607 5.021863 4.681463 5.599785 4.892199 4.976302 5.966351 6.708379 6.870996 6.257308 6.320689 6.884475 3.095491 2.519126 1.777195 0.000000 2.121840 6.582801 6.159852 4.419285 8.218142 2.796118 2.179365 4.203988 1.112924 5.327016 5.563420 4.805689 5.876810 2.842421 6.861364 5.704580 6.818044 2.929224 4.186338 6.509731 7.502342 7.368645 4.279365 5.214016 5.268930 2.533946 3.128832 2.538532 3.096568 0.000000 2.128805 6.282008 6.536905 5.327281 8.263696 2.791867 2.178915 4.217902 1.113383 4.935600 4.686780 5.256265 4.952534 2.855270 6.901975 4.522871 6.123495 2.959535 4.189018 5.408110 6.801859 6.496466 4.306686 5.221294 5.286380 3.076030 2.562894 3.097210 2.529794 1.783054 0.000000 6.753168 2.443408 4.701022 5.802252 4.639519 4.101140 4.738419 3.419257 5.868990 2.117845 1.105207 4.517221 2.165742 7.972562 3.806265 3.204092 2.926964 8.516297 8.922232 4.430351 4.230818 4.847854 9.838843 10.186807 10.617663 5.063417 3.742835 5.361392 4.150884 6.572501 5.627782 0.000000 5.068444 3.265139 4.853144 5.209827 5.570264 2.849109 3.242788 2.814531 4.180740 2.176734 1.105661 4.180608 2.166161 6.237355 4.421309 2.638017 3.459295 6.742770 7.237758 4.049264 4.623632 4.864493 8.058579 8.471540 8.851562 3.891233 2.366702 4.067675 2.644027 4.955466 3.871899 1.781155 0.000000 1.019388 6.865307 6.703534 5.474478 8.429925 4.079360 2.542444 5.012910 2.136771 5.788399 5.914866 5.601391 6.795557 2.080603 7.204383 6.754309 7.988666 3.370567 2.611258 7.899848 8.975975 8.942273 4.540133 4.012126 4.813315 4.511440 4.490282 2.540601 2.513315 2.895597 2.861433 6.606801 5.030405 0.000000 5.698634 5.152513 6.674885 6.659701 7.477893 3.849037 4.438255 4.407270 4.666486 4.026266 2.768797 5.832302 2.179381 6.509594 6.323904 1.097962 3.436691 6.538607 7.658847 2.177681 3.916466 3.441889 7.682239 8.646932 8.672782 4.519458 2.802632 5.500021 4.158439 5.262492 3.842877 3.406523 2.380761 6.033413 0.000000 8.191125 2.801373 4.462792 5.631546 4.367749 4.565994 5.886307 3.732433 6.944023 2.809461 2.750955 4.449119 2.173815 9.386829 3.689942 3.431385 1.096012 9.629794 10.574361 3.919724 2.181327 3.446980 10.966776 11.796103 11.990919 5.011935 4.204203 6.437064 5.828198 7.235821 6.705762 2.922024 3.809251 8.283189 4.339240 0.000000 4.834605 4.816862 3.266543 1.014416 5.596114 2.637730 3.047833 2.710088 3.901751 4.099402 5.239153 2.106253 5.763517 5.970596 4.414833 6.378363 6.143250 6.400065 7.026722 7.248564 7.038385 7.550849 7.711372 8.233336 8.551155 2.132631 3.667909 2.541418 3.939311 3.545572 4.657059 6.120748 5.250957 4.929920 6.454704 6.023566 0.000000 6.332055 4.693803 2.459405 1.017637 4.687856 3.977370 4.443304 3.367993 5.528005 4.477244 5.893300 2.062055 6.538980 7.523168 3.820418 7.428758 6.665569 8.077406 8.449426 8.314250 7.635353 8.410250 9.380009 9.697770 10.133275 3.677885 4.992437 3.779233 5.105369 5.273749 6.296885 6.575547 6.131527 6.233139 7.643192 6.255797 1.760758 0.000000 2.723155 8.596369 8.486676 6.812609 10.437419 4.854412 4.167111 6.347785 2.636362 7.260922 7.097209 7.136797 7.195187 2.193315 9.067305 6.571274 8.263836 1.094639 3.452331 7.142489 8.723825 8.217295 2.171070 3.919948 3.445187 4.682457 4.755429 4.690903 4.709795 2.396841 2.439932 8.058620 6.304226 3.733322 5.894250 8.903273 5.920436 7.657089 0.000000 2.676357 9.209781 9.008634 7.668598 10.711670 6.425727 4.919052 7.413230 4.138912 8.159393 8.170574 7.938071 9.011249 2.188079 9.536181 8.785855 10.267978 3.449586 1.098097 9.850102 11.190647 11.006497 3.915886 2.174754 3.448758 6.743788 6.745719 4.843553 4.847839 4.642755 4.636367 8.791142 7.201200 2.401242 7.929868 10.626515 7.057158 8.324524 4.364289 0.000000 7.590581 6.833635 8.265969 8.175320 9.001859 5.571697 6.457684 6.159754 6.431868 5.847636 4.743731 7.455395 3.452362 8.179264 7.932836 2.178366 3.919835 7.813030 9.428206 1.096129 3.438748 2.179709 8.767106 10.221087 9.935893 5.851686 4.485869 7.504664 6.440423 6.711000 5.504075 5.308307 4.729439 8.128740 2.503182 5.015827 7.909478 9.109791 6.968385 9.897162 0.000000 9.611261 5.292458 6.612008 7.366077 6.647634 6.094119 7.532924 5.700332 8.241487 5.089638 4.735889 6.434798 3.449370 10.620646 6.047159 3.914728 2.175303 10.544043 11.926376 3.437312 1.096198 2.179660 11.759713 13.002253 12.941798 6.244718 5.476791 8.222415 7.632038 8.355203 7.784235 5.012804 5.590607 9.921207 5.012655 2.510002 7.566492 7.985264 9.654892 12.173215 4.346298 0.000000 9.367126 6.896382 8.249506 8.481298 8.678628 6.505693 7.770257 6.678605 8.036504 6.258182 5.476759 7.708214 3.945148 10.113753 7.833239 3.444067 3.445879 9.767311 11.440699 2.181271 2.183675 1.095854 10.800284 12.321719 12.043148 6.605518 5.594040 8.670058 7.881688 8.137933 7.302906 5.921070 5.940093 9.863488 4.347765 4.353578 8.395910 9.263479 8.826993 11.867528 2.514233 2.514299 0.000000 9.237969 3.267514 2.518137 4.732884 1.015593 6.207123 6.921884 4.713792 8.420930 4.399874 5.699853 3.876753 6.508798 10.621395 2.074699 7.883883 6.177683 11.358264 11.468426 8.807468 7.314701 8.561869 12.759546 12.853920 13.466356 6.559953 6.799180 6.611968 6.903128 8.643502 8.869240 5.624156 6.447359 8.883450 8.361990 5.210528 5.725504 4.536872 10.938484 11.123632 9.856024 7.373475 9.461559 0.000000 9.313495 2.508038 3.261329 5.568995 1.015748 6.200878 6.963884 4.699980 8.466539 3.872059 4.817942 4.386038 5.619059 10.702707 2.069404 7.026736 5.276516 11.426721 11.567127 7.955757 6.457373 7.714646 12.834596 12.955619 13.557186 6.768450 6.543845 6.898667 6.727177 8.857045 8.724303 4.455356 5.665817 8.961812 7.531735 4.284429 6.463212 5.666722 10.990365 11.231605 9.018020 6.552976 8.635869 1.775054 0.000000 4.629020 11.052914 10.924154 9.152725 12.896648 7.335973 6.556618 8.824113 5.017244 9.715642 9.459635 9.575356 9.503402 3.448388 11.531584 8.713629 10.591748 2.167145 3.914402 9.126972 10.933875 10.254820 1.096632 3.432596 2.177515 7.129211 7.200968 6.976389 6.997123 4.779466 4.812244 10.374780 8.602053 5.498226 7.957693 11.298796 8.220169 9.929880 2.482576 5.012497 8.736668 11.867493 10.733527 13.382188 13.448440 0.000000 4.608965 11.541696 11.340927 9.812126 13.126693 8.460557 7.063669 9.623155 5.948695 10.408365 10.292034 10.192072 10.942408 3.451348 11.910111 10.482435 12.218864 3.921853 2.165467 11.366481 12.984289 12.595720 3.432687 1.096463 2.182249 8.625278 8.645792 7.087666 7.097466 6.218217 6.220834 10.957020 9.282481 4.708415 9.561415 12.701466 9.077808 10.459581 5.016402 2.490808 11.206083 13.989771 13.340071 13.541664 13.653245 4.344602 0.000000 5.352750 12.352794 12.181828 10.455738 14.103906 8.850058 7.727439 10.228898 6.303745 11.084582 10.857506 10.900602 11.175046 3.956499 12.790841 10.477005 12.382760 3.453165 3.448525 11.083688 12.899658 12.297964 2.185155 2.187729 1.094804 8.805050 8.853978 7.954422 7.971308 6.294678 6.312536 11.656550 9.887848 5.891290 9.597323 13.015673 9.580805 11.164588 4.347451 4.352608 10.734119 13.883087 12.873117 14.556520 14.649946 2.517305 2.521823 0.000000 0.2877850 0.0942575 0.0759149 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= 277 278 278 279 280 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 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= 98497 LenC2= 15445 LenP2D= 47208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.30D-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= 278 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1047.87163987930 -1048.00499202558 -0.133352146285 -1048.27942880421 -0.274436778633 -1048.28716564514 -0.007736840930 -1048.30248244160 -0.015316796452 -1048.30428120478 -0.001798763186 -1048.30434751410 -0.000066309317 -1048.30437080012 -0.000023286023 -1048.30447161072 -0.000100810603 -1048.30447975294 -0.000008142220 -1048.30447728927 0.000002463674 -1048.30448043804 -0.000003148769 -1048.30448050899 -0.000000070950 -1048.30448050942 -0.000000000430 -1048.30448050951 -0.000000000090 -1048.30448050954 -0.000000000031 -1048.30448051 16 1.043583580112e+03 -6.409449622075e+03 2.331656861367e+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. -1.94764232e-01 -2.78228800e-01 7.53278038e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007383827 0.013865451 0.011812058 -0.011119161 -0.014953617 -0.007522289 -0.004712701 0.005539463 -0.004687356 0.001195117 0.005972881 -0.006577626 0.002371055 0.004761645 0.009218573 -0.001539219 0.007295615 0.006575066 0.005160707 -0.000482217 0.003650994 -0.002325166 -0.002535663 0.005719457 0.010527290 -0.009534868 -0.003466901 -0.006632054 -0.006497939 -0.011005164 0.003954671 0.004496075 -0.015540309 -0.012317379 -0.008771881 -0.002883900 0.005983191 0.000640255 -0.005109176 -0.010311924 -0.013086807 -0.013243458 0.012386252 0.004634874 0.004836157 0.001493036 0.001664987 0.000708975 -0.004626230 -0.005417688 -0.002284114 -0.005563084 -0.001024088 0.000707145 -0.001415725 -0.000372145 0.001442909 0.006309969 0.008772044 0.003985649 -0.008857083 -0.002063618 0.004156099 -0.003361134 0.005346126 0.008156046 0.001576755 0.003406571 0.009580148 0.008522716 0.002049908 -0.007259348 0.009333956 0.003369012 0.004715816 0.002031103 -0.001599252 -0.000829520 0.001539221 -0.003657075 -0.002332432 0.001763394 -0.000088800 0.001633859 0.000038442 0.002233066 -0.000138352 -0.002624351 0.001003798 -0.004461342 0.000044983 0.000778349 -0.000337598 0.003189924 -0.008692843 0.005898017 -0.001528835 0.001880943 0.003958114 0.001015444 -0.001528252 -0.003313201 0.005523475 0.000636777 -0.003529774 -0.000995479 -0.002763422 -0.001780062 0.007786362 0.004993693 0.005906309 -0.006263687 -0.005928121 -0.001755916 -0.004819910 -0.000405400 0.003388638 -0.001743099 -0.002469732 -0.007197402 0.002681804 0.003857517 0.002154970 -0.004316129 -0.000835246 0.002090484 -0.001676958 0.003009860 0.004435821 0.002876350 -0.009283451 0.001797399 -0.002315612 0.008025493 -0.005108096 0.000101225 0.001070756 0.004192615 0.003349941 0.000541558 -0.002818730 0.005692363 0.002145405 0.002460748 0.015540309 0.005660847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.31659132033 -1048.31659898375 -0.000007663413 -1048.31659897248 0.000000011266 -1048.31659901322 -0.000000040745 -1048.31659901948 -0.000000006251 -1048.31659902074 -0.000000001266 -1048.31659902082 -0.000000000080 -1048.31659902085 -0.000000000026 -1048.31659902 8 1.042947965050e+03 -6.367298529173e+03 2.310981811981e+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 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-0.000019190 0.000002872 0.000004294 -0.000022234 0.000003928 -0.000021964 -0.000001199 -0.000002492 -0.000002917 0.000001329 -0.000000637 0.000004574 -0.000000892 0.000033830 -0.000003693 0.000008971 0.000025341 -0.000011343 0.000013765 -0.000004478 0.000006471 -0.000005051 0.000000647 0.000007031 0.000005589 -0.000000723 0.000003946 0.000000017 -0.000003274 -0.000001167 -0.000002899 -0.000002933 0.000001065 -0.000001939 -0.000011564 -0.000019221 -0.000038419 -0.000013784 -0.000022942 -0.000039350 0.000003112 0.000001704 0.000005919 0.000006731 0.000001436 0.000007909 0.000000559 0.000000401 0.000007213 310.2474999999998 AuxInfo=1/0/N:22,25,20,21,23,24,7,16,17,18,19,6,9,11,13,14,8,10,12,15,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48NN2N2NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s10;s3s4s8;s11;s1;s2s3s5;s13;s13;s14;s14;s16;s17;s20s21;s18;s19;s23s24;s6;s6;s7;s7;s9;s9;s11;s11;s1;s16;s17;s4;s4;s18;s19;s20;s21;s22;s5;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000265304 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 310.2474999999998 0 1 AuxInfo=1/0/N:22,25,20,21,23,24,7,16,17,18,19,6,9,11,13,14,8,10,12,15,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48NN2N2NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s10;s3s4s8;s11;s1;s2s3s5;s13;s13;s14;s14;s16;s17;s20s21;s18;s19;s23s24;s6;s6;s7;s7;s9;s9;s11;s11;s1;s16;s17;s4;s4;s18;s19;s20;s21;s22;s5;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21434.inp" -scrdir="/scratch/" chk=000265304-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 000265304 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000235 0.000069 0.095123 0.024968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.631998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.0521940441 296 692 296 89 89 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 0 310.2474999999998 AuxInfo=1/0/N:22,25,20,21,23,24,7,16,17,18,19,6,9,11,13,14,8,10,12,15,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48NN2N2NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s10;s3s4s8;s11;s1;s2s3s5;s13;s13;s14;s14;s16;s17;s20s21;s18;s19;s23s24;s6;s6;s7;s7;s9;s9;s11;s11;s1;s16;s17;s4;s4;s18;s19;s20;s21;s22;s5;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088029 0.000000 6.930683 2.445506 0.000000 5.517025 4.168602 2.322377 0.000000 8.765009 2.342367 2.340515 4.662855 0.000000 3.858251 3.852582 3.845338 2.960303 5.646365 0.000000 2.472600 4.699058 4.591096 3.497549 6.404640 1.554595 0.000000 5.037021 2.451697 2.463561 2.467346 4.128637 1.518025 2.564914 0.000000 1.462884 6.136290 6.029225 4.613545 7.911470 2.569057 1.541013 3.929157 0.000000 5.897278 1.373139 2.792945 3.708150 3.580907 2.583159 3.505198 1.417611 4.860997 0.000000 5.947445 2.440472 4.314826 5.039271 4.781633 3.067544 3.851833 2.579214 4.934459 1.524639 0.000000 5.713443 2.787375 1.368104 1.382985 3.573740 2.575316 3.364184 1.437497 4.730795 2.415207 3.850651 0.000000 6.615833 3.397414 5.128154 5.671804 5.610984 3.525923 4.623324 3.334610 5.419013 2.558551 1.531852 4.595737 0.000000 1.396401 8.447711 8.286011 6.741759 10.155075 5.083050 3.813475 6.360986 2.526149 7.222860 7.161882 7.039564 7.698747 0.000000 7.471799 1.373038 1.367328 3.562967 1.378521 4.267846 5.071043 2.750143 6.560653 2.331481 3.700149 2.321988 4.575974 8.853337 0.000000 6.420821 4.747396 6.324719 6.490817 7.000212 3.917831 4.842768 4.234860 5.245980 3.741807 2.566602 5.591415 1.417848 7.309453 5.907012 0.000000 7.795916 3.473335 5.119933 5.924860 5.323384 4.335807 5.650511 3.860157 6.516184 3.060593 2.561727 4.830522 1.419252 8.901309 4.484911 2.440353 0.000000 2.465759 9.075393 8.937798 7.269482 10.873710 5.444801 4.480059 6.875791 2.966366 7.772461 7.620344 7.617788 7.886696 1.427292 9.525296 7.305393 9.030670 0.000000 2.445606 9.416555 9.229893 7.742930 11.032032 6.301885 4.898823 7.459919 3.818485 8.266988 8.210434 8.060340 8.880924 1.428693 9.788618 8.519916 10.128087 2.453360 0.000000 7.446849 5.825839 7.312546 7.408440 7.951231 4.954468 5.992482 5.331541 6.214171 4.917284 3.869776 6.594611 2.462923 8.204135 6.919674 1.414318 2.823722 7.982974 9.470518 0.000000 8.658633 4.839235 6.294464 6.913403 6.518516 5.287526 6.659306 5.034495 7.316019 4.416334 3.862740 5.958280 2.459302 9.648085 5.748379 2.818538 1.411803 9.586009 10.938517 2.443108 0.000000 8.508844 5.868176 7.303160 7.600389 7.747573 5.558520 6.813093 5.672807 7.188573 5.194503 4.380930 6.757077 2.849295 9.338598 6.856610 2.449753 2.452423 9.113066 10.644698 1.413290 1.415269 0.000000 3.747279 10.479111 10.334097 8.608163 12.282830 6.845234 5.885758 8.285376 4.377702 9.171230 8.961821 9.011779 9.172275 2.461302 10.936098 8.485572 10.321490 1.411690 2.817796 9.061590 10.799331 10.221659 0.000000 3.733761 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2.443407 4.701022 5.802252 4.639519 4.101140 4.738419 3.419257 5.868990 2.117845 1.105208 4.517220 2.165742 7.972562 3.806264 3.204093 2.926964 8.516297 8.922232 4.430351 4.230818 4.847854 9.838844 10.186806 10.617663 5.063417 3.742836 5.361393 4.150885 6.572501 5.627783 0.000000 5.068444 3.265139 4.853144 5.209827 5.570264 2.849109 3.242788 2.814531 4.180740 2.176734 1.105662 4.180608 2.166161 6.237355 4.421310 2.638017 3.459295 6.742770 7.237758 4.049264 4.623632 4.864493 8.058579 8.471540 8.851561 3.891234 2.366702 4.067675 2.644028 4.955466 3.871899 1.781155 0.000000 1.019388 6.865308 6.703534 5.474478 8.429925 4.079360 2.542445 5.012911 2.136772 5.788399 5.914866 5.601391 6.795557 2.080603 7.204384 6.754309 7.988666 3.370567 2.611258 7.899848 8.975975 8.942274 4.540133 4.012125 4.813315 4.511440 4.490283 2.540602 2.513315 2.895598 2.861434 6.606802 5.030405 0.000000 5.698634 5.152513 6.674884 6.659700 7.477892 3.849036 4.438255 4.407269 4.666486 4.026266 2.768797 5.832301 2.179381 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7.428758 6.665569 8.077406 8.449426 8.314249 7.635354 8.410251 9.380009 9.697770 10.133274 3.677884 4.992438 3.779233 5.105369 5.273749 6.296886 6.575547 6.131527 6.233140 7.643191 6.255798 1.760758 0.000000 2.723156 8.596369 8.486676 6.812610 10.437420 4.854412 4.167112 6.347785 2.636362 7.260922 7.097209 7.136797 7.195187 2.193315 9.067306 6.571274 8.263836 1.094639 3.452331 7.142489 8.723825 8.217296 2.171070 3.919948 3.445187 4.682457 4.755429 4.690903 4.709795 2.396840 2.439932 8.058621 6.304226 3.733322 5.894250 8.903273 5.920437 7.657089 0.000000 2.676357 9.209781 9.008634 7.668598 10.711670 6.425727 4.919052 7.413230 4.138913 8.159392 8.170573 7.938071 9.011249 2.188079 9.536181 8.785855 10.267978 3.449586 1.098097 9.850101 11.190646 11.006497 3.915885 2.174753 3.448758 6.743788 6.745719 4.843553 4.847838 4.642755 4.636366 8.791143 7.201200 2.401242 7.929867 10.626514 7.057158 8.324524 4.364289 0.000000 7.590581 6.833636 8.265969 8.175321 9.001859 5.571697 6.457684 6.159754 6.431868 5.847636 4.743731 7.455395 3.452363 8.179263 7.932836 2.178366 3.919836 7.813030 9.428206 1.096130 3.438748 2.179709 8.767107 10.221086 9.935893 5.851687 4.485869 7.504664 6.440424 6.711000 5.504075 5.308308 4.729439 8.128741 2.503182 5.015827 7.909478 9.109791 6.968385 9.897162 0.000000 9.611261 5.292458 6.612008 7.366077 6.647633 6.094120 7.532924 5.700332 8.241487 5.089638 4.735889 6.434798 3.449370 10.620645 6.047159 3.914729 2.175303 10.544043 11.926377 3.437312 1.096198 2.179660 11.759713 13.002252 12.941797 6.244717 5.476791 8.222415 7.632039 8.355203 7.784236 5.012804 5.590607 9.921208 5.012654 2.510002 7.566491 7.985264 9.654892 12.173215 4.346299 0.000000 9.367126 6.896381 8.249506 8.481298 8.678627 6.505693 7.770256 6.678604 8.036503 6.258182 5.476759 7.708214 3.945148 10.113753 7.833239 3.444067 3.445879 9.767311 11.440699 2.181271 2.183674 1.095853 10.800284 12.321718 12.043148 6.605518 5.594040 8.670057 7.881688 8.137933 7.302906 5.921070 5.940093 9.863488 4.347765 4.353577 8.395910 9.263478 8.826993 11.867528 2.514233 2.514299 0.000000 9.237969 3.267514 2.518138 4.732883 1.015594 6.207123 6.921884 4.713792 8.420930 4.399875 5.699852 3.876754 6.508798 10.621395 2.074699 7.883883 6.177683 11.358264 11.468427 8.807468 7.314701 8.561869 12.759547 12.853919 13.466356 6.559953 6.799181 6.611968 6.903128 8.643502 8.869241 5.624155 6.447360 8.883451 8.361990 5.210528 5.725504 4.536872 10.938485 11.123632 9.856025 7.373474 9.461559 0.000000 9.313494 2.508037 3.261328 5.568994 1.015748 6.200878 6.963883 4.699979 8.466539 3.872059 4.817942 4.386037 5.619058 10.702707 2.069403 7.026735 5.276515 11.426720 11.567127 7.955756 6.457373 7.714646 12.834596 12.955618 13.557185 6.768449 6.543845 6.898666 6.727177 8.857045 8.724303 4.455355 5.665817 8.961812 7.531735 4.284429 6.463212 5.666721 10.990365 11.231604 9.018020 6.552975 8.635868 1.775055 0.000000 4.629020 11.052913 10.924153 9.152725 12.896647 7.335973 6.556618 8.824113 5.017244 9.715641 9.459635 9.575355 9.503402 3.448388 11.531585 8.713629 10.591748 2.167145 3.914401 9.126972 10.933875 10.254820 1.096633 3.432597 2.177515 7.129211 7.200967 6.976388 6.997123 4.779465 4.812243 10.374780 8.602053 5.498226 7.957692 11.298796 8.220169 9.929880 2.482575 5.012497 8.736668 11.867492 10.733527 13.382188 13.448439 0.000000 4.608965 11.541696 11.340926 9.812126 13.126693 8.460557 7.063669 9.623155 5.948695 10.408364 10.292033 10.192071 10.942407 3.451348 11.910111 10.482434 12.218863 3.921852 2.165466 11.366481 12.984289 12.595720 3.432687 1.096463 2.182249 8.625277 8.645792 7.087666 7.097465 6.218216 6.220833 10.957019 9.282480 4.708414 9.561414 12.701466 9.077808 10.459581 5.016402 2.490808 11.206083 13.989771 13.340070 13.541664 13.653245 4.344602 0.000000 5.352751 12.352795 12.181828 10.455739 14.103907 8.850058 7.727440 10.228898 6.303746 11.084582 10.857506 10.900602 11.175047 3.956499 12.790842 10.477005 12.382760 3.453165 3.448525 11.083689 12.899658 12.297964 2.185155 2.187730 1.094804 8.805051 8.853979 7.954423 7.971308 6.294678 6.312536 11.656550 9.887848 5.891290 9.597323 13.015673 9.580805 11.164589 4.347451 4.352609 10.734119 13.883087 12.873117 14.556521 14.649946 2.517305 2.521823 0.000000 C20H23N5 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 0 310.2474999999998 AuxInfo=1/0/N:22,25,20,21,23,24,7,16,17,18,19,6,9,11,13,14,8,10,12,15,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:48NN2N2NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s10;s3s4s8;s11;s1;s2s3s5;s13;s13;s14;s14;s16;s17;s20s21;s18;s19;s23s24;s6;s6;s7;s7;s9;s9;s11;s11;s1;s16;s17;s4;s4;s18;s19;s20;s21;s22;s5;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877850 0.0942575 0.0759149 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= 98497 LenC2= 15445 LenP2D= 47208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.30D-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= 279 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1047.90181602521 -1048.03038768848 -0.128571663265 -1048.29117330587 -0.260785617389 -1048.29545810733 -0.004284801461 -1048.31453083773 -0.019072730397 -1048.31640957025 -0.001878732520 -1048.31646970269 -0.000060132443 -1048.31649388057 -0.000024177881 -1048.31659044899 -0.000096568419 -1048.31659766862 -0.000007219633 -1048.31659477664 0.000002891980 -1048.31659867849 -0.000003901851 -1048.31659877034 -0.000000091847 -1048.31659877127 -0.000000000932 -1048.31659877152 -0.000000000249 -1048.31659877146 0.000000000061 -1048.31659877 16 1.042948074016e+03 -6.367299019904e+03 2.310982153072e+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= 660000000 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= 1.84D-14 1.00D-09 XBig12= 6.03D+02 1.19D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.60D+02 1.77D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 4.94D-01 8.76D-02. 144 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.87D-04 1.10D-03. 91 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.74D-08 1.60D-05. 10 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.11D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.60D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.700 30.699 256.320 3.094 21.336 176.935 566.993 71.384 454.863 17.457 52.373 353.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7503.700S Mon Mar 5 09:14:11 2018 -14.01695 -14.00739 -14.00562 -13.98367 -13.97837 -9.99225 -9.98247 -9.94461 -9.93986 -9.93680 -9.91472 -9.91196 -9.91123 -9.90690 -9.90419 -9.90269 -9.90265 -9.90235 -9.90133 -9.89730 -9.89525 -9.89469 -9.89183 -9.88955 -9.88477 -0.91228 -0.85706 -0.85215 -0.81508 -0.78640 -0.77300 -0.75640 -0.73614 -0.70660 -0.68669 -0.67007 -0.66355 -0.65250 -0.63345 -0.61302 -0.57879 -0.56747 -0.55281 -0.54207 -0.53346 -0.52413 -0.52284 -0.51248 -0.49269 -0.47164 -0.46194 -0.45065 -0.44204 -0.43954 -0.42421 -0.42249 -0.41622 -0.40760 -0.40037 -0.39360 -0.38396 -0.38053 -0.36971 -0.36759 -0.36510 -0.36326 -0.36227 -0.35433 -0.34475 -0.33678 -0.32282 -0.31967 -0.31537 -0.31024 -0.30476 -0.30171 -0.30127 -0.29326 -0.28878 -0.25969 -0.25148 -0.24572 -0.22254 -0.21571 -0.21356 -0.20988 -0.19070 -0.18047 -0.16110 -0.04584 -0.03549 -0.03090 -0.02546 -0.01852 -0.00793 0.03847 0.06084 0.07597 0.07831 0.08940 0.09410 0.09609 0.10293 0.10408 0.10752 0.11350 0.11598 0.12090 0.12261 0.13398 0.13728 0.14211 0.14402 0.14568 0.14759 0.14998 0.15336 0.16352 0.16714 0.16771 0.17165 0.17766 0.18049 0.18924 0.19750 0.19994 0.20782 0.21296 0.22493 0.22748 0.22911 0.23538 0.24090 0.24178 0.25098 0.25671 0.26273 0.26675 0.27156 0.27763 0.27943 0.28873 0.29744 0.30080 0.30237 0.30435 0.31236 0.31492 0.32128 0.32581 0.32998 0.34028 0.34057 0.34633 0.34934 0.35471 0.35762 0.36247 0.36767 0.37113 0.37421 0.37868 0.38131 0.38292 0.39234 0.39453 0.40179 0.40433 0.40545 0.40983 0.41053 0.41475 0.41723 0.42014 0.42327 0.42805 0.42974 0.43798 0.44440 0.45226 0.45574 0.46589 0.46847 0.47440 0.48296 0.48722 0.49195 0.49579 0.50625 0.50864 0.52230 0.53304 0.54237 0.55225 0.57111 0.57670 0.58032 0.58349 0.59959 0.60880 0.61314 0.63045 0.63117 0.63424 0.63537 0.63830 0.64706 0.65581 0.66332 0.66558 0.67968 0.70794 0.71442 0.72073 0.72624 0.73910 0.76670 0.77419 0.79402 0.81264 0.83783 0.85320 0.87130 0.87992 0.89978 0.90216 0.90998 0.91748 0.92276 0.93232 0.93720 0.95070 0.95375 0.96090 0.97499 0.99064 0.99394 1.00064 1.02071 1.02333 1.03194 1.03891 1.05907 1.06971 1.08518 1.10206 1.10983 1.11475 1.13535 1.15271 1.16702 1.17323 1.18913 1.19581 1.22486 1.23375 1.26388 1.27613 1.28822 1.30298 1.31018 1.35047 1.35699 1.38652 1.41014 1.47270 1.49688 1.50645 1.52688 1.53357 1.55217 22.29553 22.32718 22.42743 22.47086 22.53946 22.54958 22.56015 22.56104 22.56832 22.60343 22.64385 22.64521 22.64921 22.67751 22.68595 22.68918 22.69372 22.76136 22.78230 22.78343 31.46138 31.47881 31.54795 31.57035 31.57806 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.431214 -0.106015 -0.112107 -0.639469 -0.596456 -0.573878 -0.476595 0.250006 -0.333325 0.105953 -0.676584 0.089454 0.502535 0.464660 -0.067585 -0.448162 -0.393750 -0.370813 -0.430368 -0.229836 -0.220852 -0.250920 -0.221094 -0.195379 -0.276666 0.191333 0.253728 0.225671 0.222566 0.203861 0.214233 0.252602 0.207066 0.295457 0.231140 0.260743 0.321548 0.326769 0.237040 0.211988 0.224621 0.223982 0.227168 0.323440 0.325652 0.216363 0.218154 0.223338 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 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 -0.135758 -0.106015 -0.112107 0.008848 0.052636 -0.128817 -0.028359 0.250006 0.084768 0.105953 -0.216916 0.089454 0.502535 0.464660 -0.067585 -0.217022 -0.133007 -0.133773 -0.218380 -0.005215 0.003130 -0.023752 -0.004731 0.022774 -0.053328 0.00000 -4.14170627e-01 -5.93709874e-01 4.26911698e-01 3.27699789e+02 3.06991370e+01 2.56320445e+02 3.09408156e+00 2.13363905e+01 1.76934734e+02 -12.5861 -4.4000 -0.0005 0.0002 0.0004 2.4714 9.5930 14.5537 23.7709 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 -5.5466 13.6048 23.3218 30.6024 40.6665 50.3225 54.7671 72.0718 98.6006 113.2909 124.7084 178.3420 209.5784 214.7529 224.2063 229.7651 255.5795 276.7606 288.9101 324.6728 333.7979 342.4636 365.2866 404.7192 409.0642 415.8418 430.2057 453.3613 459.2178 505.7065 511.0447 515.0061 528.0820 534.0210 551.1174 564.7113 596.0600 610.2223 614.3368 625.1307 687.8079 690.4711 707.3126 719.1359 745.5106 753.9171 755.2523 766.5033 789.4187 812.7360 824.1520 827.2749 848.6282 856.5145 868.9446 890.2497 926.8216 928.8139 953.2200 972.2539 976.0555 978.6494 988.9960 991.3936 997.8539 1019.8176 1025.9503 1030.0692 1042.8488 1057.3463 1080.0807 1082.4680 1110.5079 1124.1252 1127.4839 1164.3018 1168.5647 1170.8049 1186.8677 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