Gaussian 09 GINC-KIMIK2033 CBGUSER 000294600 EM64L-G09RevD.01 17-Apr-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 324.2541999999998 0 1 AuxInfo=1/0/N:11,12,9,10,25,23,26,24,21,19,22,20,7,8,16,13,17,14,18,15,6,4,5,3,2,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,25.2/rA:50NN2N2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s1;s1;s7;s8;s9;s10;;s3s13;s4s5s13;;s4s16;s5s6s16;s13;s14;s16;s17;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22360.inp" -scrdir="/scratch/" chk=000294600.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 000294600 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 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 1 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 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 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 2 7 8 3 14 15 17 15 18 18 49 50 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 15 19 20 17 18 21 22 23 41 24 42 25 43 26 44 24 45 46 26 47 48 1.3325 1.494 1.4919 1.2772 1.4336 1.3458 1.3889 1.3924 1.3556 1.3969 1.0068 1.0147 1.539 1.1124 1.1156 1.5376 1.1096 1.117 1.5248 1.1084 1.1084 1.5248 1.1057 1.113 1.099 1.0959 1.0953 1.095 1.0965 1.0977 1.4154 1.4845 1.4006 1.4081 1.4262 1.4493 1.4231 1.4334 1.3972 1.0908 1.3948 1.0887 1.3741 1.089 1.3711 1.0916 1.3989 1.0875 1.0895 1.4261 1.088 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 7 1 2 15 15 18 18 49 1 1 1 9 9 27 1 1 1 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 35 35 36 10 10 10 38 38 39 14 14 15 3 3 13 4 4 5 17 17 18 4 4 16 5 5 6 13 13 23 14 14 24 16 16 25 17 17 26 19 19 24 20 20 23 21 21 26 22 22 25 1 1 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 8 3 14 17 18 49 50 50 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 19 19 13 20 20 5 13 13 18 21 21 16 22 22 6 16 16 23 41 41 24 42 42 25 43 43 26 44 44 24 45 45 23 46 46 26 47 47 25 48 48 114.3263 124.9617 117.9801 117.7502 117.4012 117.8544 117.6875 118.4852 116.9416 114.7098 110.6804 109.0754 110.0472 110.3491 109.8898 106.7163 112.0579 108.3382 108.4109 111.1419 109.7991 106.9187 112.3381 108.6257 110.1852 109.9333 109.6644 105.8859 110.9611 110.5415 109.3902 110.243 109.8029 105.7683 111.1076 111.8721 111.4204 106.9811 107.5244 107.7042 112.1006 110.8744 111.4343 107.5799 107.6617 106.9509 121.0064 119.6598 119.3332 116.4669 123.6756 119.6415 124.7633 118.7136 116.4859 115.7777 119.0734 125.1478 121.8551 118.6051 119.5398 116.3227 121.9722 121.6411 120.3046 119.5233 120.1716 119.908 119.6662 120.4257 120.4092 119.243 120.3465 119.7216 117.967 122.3107 120.0092 119.8711 120.1195 120.4667 119.6756 119.8575 120.4353 120.8771 118.6874 120.8146 120.6144 118.5709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 7 8 2 2 2 8 8 8 2 2 2 7 7 7 1 2 2 17 17 15 15 18 18 15 15 49 49 50 50 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 15 15 19 19 14 14 19 19 14 14 15 15 3 3 13 13 18 18 21 21 17 17 21 21 17 17 18 18 4 4 16 16 13 13 41 41 14 14 42 42 16 16 43 43 17 17 44 44 19 19 45 45 21 21 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 7 7 7 7 7 7 8 8 8 8 8 8 3 14 14 15 15 17 17 15 15 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 3 3 9 27 28 9 27 28 10 29 30 10 29 30 14 13 20 5 13 16 22 4 13 6 16 5 16 5 16 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 20 3 20 4 5 4 5 23 41 23 41 24 42 24 42 4 22 4 22 5 6 5 6 25 43 25 43 26 44 26 44 24 45 24 45 23 46 23 46 26 47 26 47 25 48 25 48 20 46 20 46 22 48 22 48 -167.9178 -7.1224 -113.9641 124.4473 7.6934 83.8099 -37.7787 -154.5326 -76.5724 160.4513 44.7643 83.5865 -39.3898 -155.0767 -173.8197 -144.7697 40.6026 -2.8804 179.4201 0.5498 -179.3732 3.8066 -178.4477 174.7647 -2.3694 155.0938 -27.7619 11.068 -171.7877 74.2279 -163.9389 -48.366 -164.9366 -43.1034 72.4694 -47.5222 74.311 -170.1161 -179.8967 -57.2657 58.8085 -58.5197 64.1114 -179.8144 59.5689 -177.8001 -61.7259 -57.4405 62.0517 -177.3185 -178.5261 -59.0339 61.5959 65.447 -175.0608 -54.431 60.4332 -179.3189 -60.3109 -62.3705 57.8774 176.8854 -178.5148 -58.2669 60.741 6.081 -179.0624 -173.6463 1.2103 -112.3921 69.7193 67.3361 -110.5525 -1.0007 178.7385 179.2674 -0.9934 173.8162 -6.0691 -0.6499 179.4648 0.6518 -179.4259 -178.9753 0.9469 0.3148 -176.6677 179.9163 2.9337 -0.7776 178.8189 179.6331 -0.7705 179.3772 -0.3184 -0.5476 179.7568 0.2249 -179.9323 -179.5125 0.3302 -0.1277 -179.9736 179.7567 -0.0892 0.1993 -179.9575 -179.3927 0.4506 -0.037 -179.8993 179.6449 -0.2174 0.3458 -179.8085 -179.4966 0.3491 0.2168 -179.9181 -179.6299 0.2352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17802 LenP2D= 54218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.03D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00270 0.00290 0.00404 0.00440 0.00460 0.00614 0.00735 0.01229 0.01471 0.01575 0.01676 0.01685 0.01735 0.01747 0.01751 0.01894 0.01945 0.01978 0.02004 0.02048 0.02081 0.02084 0.02093 0.02100 0.02107 0.02116 0.02128 0.02148 0.02167 0.02233 0.02275 0.03432 0.03527 0.03789 0.03971 0.04274 0.04787 0.04831 0.05006 0.05271 0.05459 0.05495 0.05559 0.05574 0.05661 0.08011 0.08397 0.08897 0.09368 0.09568 0.12067 0.12223 0.12782 0.12846 0.15051 0.15815 0.15890 0.15991 0.15994 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16031 0.16039 0.16086 0.21103 0.21866 0.21978 0.22025 0.22045 0.22246 0.22502 0.22643 0.23307 0.24352 0.24544 0.24553 0.24793 0.24855 0.24994 0.25004 0.25045 0.25195 0.25583 0.28630 0.28864 0.29859 0.30060 0.31916 0.32096 0.32311 0.32332 0.32664 0.32686 0.32769 0.32780 0.33047 0.33342 0.33620 0.33845 0.33940 0.34088 0.34144 0.34221 0.34248 0.34626 0.34723 0.34741 0.34883 0.34937 0.34968 0.35054 0.35115 0.36595 0.37082 0.38039 0.39006 0.39278 0.40782 0.41460 0.41574 0.43363 0.44412 0.44866 0.45165 0.45355 0.45568 0.45828 0.46246 0.46427 0.46898 0.48381 0.49228 0.50905 0.52961 0.54114 0.60079 0.71138 RFO step: Lambda=-1.63675570D-07. 1 2 3 0.00242375 0.00000203 0.00000000 0.00000079 0.00000007 0.00000007 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 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.57975 2.78217 2.79534 2.49062 2.69972 2.56192 2.62606 2.61948 2.55916 2.60695 1.91780 1.92495 2.92913 2.09451 2.08625 2.92646 2.09062 2.08989 2.91491 2.09464 2.09480 2.91602 2.09519 2.08648 2.08729 2.08967 2.08835 2.09210 2.08860 2.08992 2.70264 2.81691 2.68095 2.69300 2.72901 2.74888 2.69610 2.70376 2.66225 2.06818 2.65836 2.06873 2.64657 2.07337 2.64221 2.06779 2.67678 2.06990 2.07183 2.70050 2.06987 2.07044 2.01954 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0.00057 0.00057 0.00051 0.00048 0.00047 -0.00004 0.00001 -0.00004 -0.00007 -0.00002 -0.00007 -0.00001 0.00004 -0.00001 -0.00013 0.00045 -0.00023 0.00036 0.00097 0.00115 0.00106 0.00125 -0.00009 -0.00030 -0.00017 -0.00038 0.00019 0.00026 -0.00037 -0.00030 0.00019 0.00012 0.00019 0.00012 -0.00022 0.00037 -0.00022 0.00037 -0.00014 -0.00002 -0.00014 -0.00002 -0.00013 -0.00004 -0.00006 0.00003 -0.00018 0.00010 0.00004 0.00031 0.00010 -0.00001 0.00003 -0.00008 0.00009 0.00011 -0.00002 0.00000 0.00001 0.00004 -0.00008 -0.00006 0.00017 0.00029 -0.00011 0.00001 -0.00003 -0.00005 -0.00005 -0.00007 2.57969 2.78213 2.79530 2.49066 2.69977 2.56189 2.62616 2.61948 2.55920 2.60693 1.91778 1.92491 2.92920 2.09455 2.08621 2.92646 2.09059 2.09000 2.91493 2.09467 2.09478 2.91604 2.09512 2.08649 2.08725 2.08963 2.08832 2.09207 2.08856 2.08990 2.70271 2.81698 2.68096 2.69294 2.72899 2.74883 2.69618 2.70375 2.66230 2.06814 2.65835 2.06872 2.64656 2.07337 2.64223 2.06778 2.67679 2.06989 2.07183 2.70050 2.06986 2.07044 2.01953 2.14300 2.12003 1.98569 1.97814 2.03962 2.05851 2.13965 2.04594 2.09335 1.98390 1.89677 1.85958 1.91609 1.91868 1.88573 1.97012 1.87860 1.88185 1.93211 1.89996 1.89948 1.97541 1.87877 1.91100 1.92088 1.91787 1.85576 1.94470 1.90933 1.87801 1.92239 1.92286 1.88510 1.93832 1.93807 1.93688 1.87777 1.88544 1.88501 1.94887 1.93648 1.93326 1.88249 1.88327 1.87675 2.15153 2.07842 2.05304 2.06078 2.13827 2.07853 2.19115 2.03922 2.05036 2.00986 2.08865 2.18460 2.13594 2.07267 2.07455 2.02781 2.13001 2.12532 2.11840 2.05574 2.10902 2.10989 2.06277 2.11015 2.10089 2.10793 2.07432 2.10295 2.05073 2.12949 2.08392 2.09731 2.10195 2.09588 2.09103 2.09603 2.09562 2.09686 2.09070 2.10367 2.09408 2.08544 -3.09427 0.00962 -1.84188 2.30213 0.27404 1.33688 -0.80230 -2.83039 -1.39897 2.74683 0.70029 1.70279 -0.43460 -2.48113 -3.02389 -2.80305 0.45319 -0.04168 -3.10573 0.01326 -3.12135 0.02387 3.08747 -3.10806 0.02320 3.06448 -0.06681 0.02197 -3.10932 1.11993 -3.03652 -1.02618 -3.03475 -0.90802 1.10232 -0.96262 1.16411 -3.10873 3.13041 -1.02296 1.02083 -1.04563 1.08418 3.12797 1.04156 -3.11181 -1.06803 -1.02409 1.06463 -3.12168 -3.12705 -1.03834 1.05854 1.11822 -3.07625 -0.97937 1.05003 -3.13248 -1.04943 -1.07222 1.02846 3.11151 3.13316 -1.04935 1.03370 0.18367 -3.06854 -2.97946 0.05152 -2.46460 0.74810 0.69823 -2.37225 -0.05000 3.10003 3.07127 -0.06189 3.00853 -0.10382 -0.01729 -3.12965 0.02774 -3.12084 -3.12597 0.00863 -0.04656 3.08413 3.10792 -0.04458 -0.00560 3.12622 3.12257 -0.02879 3.12986 -0.00645 -0.00500 -3.14131 0.01291 -3.13191 -3.13738 0.00099 -0.02007 -3.13817 3.09149 -0.02661 -0.00116 3.13807 -3.13317 0.00606 -0.00173 -3.13905 3.13434 -0.00298 0.02246 3.14049 -3.11590 0.00213 0.00490 -3.14094 -3.13434 0.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.009528 0.002424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443456e-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 R51 R52 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 2 7 8 3 14 15 17 15 18 18 49 50 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 15 19 20 17 18 21 22 23 41 24 42 25 43 26 44 24 45 46 26 47 48 1.3651 1.4723 1.4792 1.318 1.4286 1.3557 1.3897 1.3862 1.3542 1.3795 1.0149 1.0186 1.55 1.1084 1.104 1.5486 1.1063 1.1059 1.5425 1.1084 1.1085 1.5431 1.1087 1.1041 1.1045 1.1058 1.1051 1.1071 1.1052 1.1059 1.4302 1.4906 1.4187 1.4251 1.4441 1.4546 1.4267 1.4308 1.4088 1.0944 1.4067 1.0947 1.4005 1.0972 1.3982 1.0942 1.4165 1.0953 1.0964 1.429 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 7 1 2 15 15 18 18 49 1 1 1 9 9 27 1 1 1 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 35 35 36 10 10 10 38 38 39 14 14 15 3 3 13 4 4 5 17 17 18 4 4 16 5 5 6 13 13 23 14 14 24 16 16 25 17 17 26 19 19 24 20 20 23 21 21 26 22 22 25 1 1 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 8 3 14 17 18 49 50 50 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 19 19 13 20 20 5 13 13 18 21 21 16 22 22 6 16 16 23 41 41 24 42 42 25 43 43 26 44 44 24 45 45 23 46 46 26 47 47 25 48 48 115.7111 122.7835 121.4656 113.7638 113.3319 116.8636 117.9423 122.5953 117.2211 119.9385 113.6701 108.6793 106.5439 109.7811 109.9326 108.0455 112.8698 107.6407 107.8153 110.7077 108.8614 108.8358 113.185 107.6528 109.4905 110.0589 109.8782 106.3256 111.4313 109.3924 107.5968 110.1407 110.171 108.0129 111.0555 111.0447 110.9764 107.5906 108.027 108.0019 111.663 110.9503 110.7693 107.8576 107.9021 107.532 123.2724 119.0786 117.6381 118.0964 122.4886 119.0909 125.5426 116.8387 117.4785 115.154 119.6722 125.1697 122.3812 118.755 118.8627 116.185 122.0434 121.7686 121.3826 117.7732 120.8423 120.8939 118.1833 120.9013 120.3706 120.778 118.8491 120.4905 117.4953 122.0134 119.401 120.164 120.4347 120.0775 119.8089 120.0998 120.0731 120.1421 119.7847 120.529 119.9843 119.4862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 8 2 2 2 8 8 8 2 2 2 7 7 7 1 2 2 17 17 15 15 18 18 15 15 49 49 50 50 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 15 15 19 19 14 14 19 19 14 14 15 15 3 3 13 13 18 18 21 21 17 17 21 21 17 17 18 18 4 4 16 16 13 13 41 41 14 14 42 42 16 16 43 43 17 17 44 44 19 19 45 45 21 21 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 7 7 7 7 7 7 8 8 8 8 8 8 3 14 14 15 15 17 17 15 15 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 3 3 9 27 28 9 27 28 10 29 30 10 29 30 14 13 20 5 13 16 22 4 13 6 16 5 16 5 16 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 20 3 20 4 5 4 5 23 41 23 41 24 42 24 42 4 22 4 22 5 6 5 6 25 43 25 43 26 44 26 44 24 45 24 45 23 46 23 46 26 47 26 47 25 48 25 48 20 46 20 46 22 48 22 -177.2038 0.5312 -105.6355 131.7996 15.5972 76.5969 -45.968 -162.1704 -80.082 157.4494 40.1884 97.5254 -24.9432 -142.2042 -173.2242 -160.5568 26.0452 -2.3809 -177.9496 0.7614 -178.8422 1.3619 176.9051 -178.0516 1.3245 175.5462 -3.8318 1.2449 -178.1331 64.1919 -173.9475 -58.762 -173.852 -51.9915 63.194 -55.1276 66.7329 -178.0816 179.3723 -58.6004 58.5008 -59.8929 62.1344 179.2356 59.7032 -178.2695 -61.1683 -58.699 60.9773 -178.8803 -179.2015 -59.5252 60.6172 64.0402 -176.2835 -56.1411 60.1642 -179.4786 -60.1259 -61.4295 58.9277 178.2804 179.5172 -60.1256 59.2271 10.5313 -175.8404 -170.6971 2.9312 -141.2668 42.7967 39.945 -135.9915 -2.86 177.6354 175.9806 -3.5239 172.3653 -5.9635 -0.9697 -179.2985 1.5784 -178.8183 -179.1159 0.4873 -2.6548 176.6867 178.0832 -2.5752 -0.3129 179.1206 178.9182 -1.6483 179.3349 -0.3676 -0.2829 -179.9854 0.7498 -179.4507 -179.7607 0.0387 -1.156 -179.8033 177.1272 -1.5201 -0.0719 179.7915 -179.5162 0.3472 -0.0998 -179.8564 179.589 -0.1677 1.2772 179.9205 -178.5217 0.1216 0.2826 -179.9595 -179.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 AuxInfo=1/0/N:11,12,9,10,25,23,26,24,21,19,22,20,7,8,16,13,17,14,18,15,6,4,5,3,2,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,25.2/rA:50NN2N2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s1;s1;s7;s8;s9;s10;;s3s13;s4s5s13;;s4s16;s5s6s16;s13;s14;s16;s17;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.332471 0.000000 2.234204 1.277238 0.000000 5.559376 4.897196 3.678004 0.000000 4.644920 3.958004 3.151553 2.426320 0.000000 5.604656 5.365809 4.915288 4.186299 2.338475 0.000000 1.493978 2.376447 3.550357 6.927149 5.684860 6.319704 0.000000 1.491941 2.505931 2.787462 5.276010 4.689147 5.359209 2.559165 0.000000 2.494889 3.414200 4.549645 8.030036 7.063836 7.791252 1.539002 3.300544 0.000000 2.512610 3.244392 3.314949 4.952956 4.021393 4.102294 3.320557 1.537627 4.402819 0.000000 3.142150 3.576712 4.672949 8.303516 7.511734 8.604556 2.545047 4.205922 1.524780 5.473169 0.000000 3.855478 4.628813 4.487567 5.273141 4.803723 4.544770 4.660108 2.523252 5.509238 1.524804 6.640007 0.000000 4.617128 3.503200 2.422189 2.436057 2.446681 4.781278 5.818953 5.016665 6.903088 5.097688 6.856838 6.024848 0.000000 3.540483 2.317717 1.433575 3.483677 3.164110 5.320351 4.687089 4.219909 5.646180 4.647742 5.479200 5.771795 1.415365 0.000000 4.770035 3.946657 2.822260 1.345787 1.392444 3.610785 6.024475 4.788232 7.232504 4.474738 7.480506 5.160080 1.484466 2.524194 0.000000 6.070803 5.764022 4.848327 2.460482 2.453324 2.485130 7.216431 5.499733 8.498769 4.511098 9.161604 4.484522 4.254707 5.120675 2.770502 0.000000 6.148144 5.715048 4.597572 1.388896 2.790572 3.737142 7.466087 5.595434 8.619345 4.951537 9.099037 4.933572 3.705800 4.681076 2.342395 1.426205 0.000000 5.301680 4.897971 4.154437 2.792344 1.355626 1.396901 6.296353 5.017863 7.692947 3.997331 8.346307 4.416997 3.687933 4.416320 2.351765 1.449288 2.435626 0.000000 5.905410 4.706306 3.712260 3.116044 3.450454 5.734861 7.042794 6.387183 8.072577 6.495557 7.852166 7.391479 1.400592 2.434511 2.490458 5.098168 4.411523 4.634486 0.000000 4.184955 2.914309 2.505252 4.701320 4.458083 6.605891 5.102328 5.129751 5.825973 5.794549 5.292448 6.989407 2.440726 1.408053 3.808445 6.492398 5.982373 5.760473 2.804956 0.000000 7.080680 6.953667 6.118630 3.741626 3.777734 3.002081 8.148359 6.317418 9.410805 5.152338 10.215007 4.759332 5.676332 6.509816 4.191947 1.423116 2.455984 2.549591 6.488105 7.893893 0.000000 7.229189 6.888374 5.737683 2.426959 4.223805 4.950153 8.598924 6.501878 9.643434 5.918314 10.120649 5.591253 4.862583 5.828756 3.647684 2.470761 1.433436 3.761473 5.403495 7.060500 2.824539 0.000000 6.303526 5.018971 4.233987 4.427505 4.658332 6.936164 7.317318 7.010540 8.191056 7.348613 7.716450 8.364739 2.426698 2.806204 3.778495 6.465637 5.764974 5.921138 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3.435323 2.188188 4.194446 2.797219 5.644435 5.881171 4.563255 6.456835 8.198242 8.488913 6.933448 6.949921 4.595678 9.320677 9.832095 6.970993 5.901763 10.526690 10.755188 1.790359 0.000000 2.098549 3.344396 3.726404 6.841085 5.487490 5.977332 2.638073 1.106310 2.963675 2.198576 3.921104 2.812655 6.038799 5.128158 5.969969 6.846680 7.222237 5.961315 7.377221 5.886363 7.673042 8.335944 7.916029 7.257289 8.703679 9.003544 2.647757 3.687652 0.000000 2.100524 2.667694 2.430863 5.163999 4.181361 5.177619 3.385699 1.105921 3.904517 2.174533 4.296296 2.782526 4.470766 3.742403 4.389222 5.525965 5.660689 4.786557 5.784167 4.685052 6.509896 6.746844 6.428498 5.959167 7.446832 7.550350 3.776150 4.161371 1.799169 0.000000 3.450085 4.321638 5.510637 9.515377 7.995207 8.761002 2.161770 4.240587 1.108437 5.325679 2.186505 6.408811 7.867817 6.519761 8.395296 9.961919 10.231966 8.825341 8.952163 6.486513 10.978321 11.470680 8.925574 7.775150 12.110225 12.335378 2.441314 2.538854 3.789330 4.937358 0.000000 2.784534 3.887529 4.792665 8.530815 7.239285 8.025410 2.185862 3.047964 1.108521 4.344135 2.184248 5.175921 7.195877 5.965141 7.558058 8.944696 9.163035 7.970593 8.363221 6.190985 9.902285 10.301800 8.521475 7.528408 10.935493 11.117787 2.542390 3.099982 2.379114 3.575430 1.774326 0.000000 2.770262 3.649702 3.891390 6.462980 4.441821 4.140336 3.304039 2.183503 4.490280 1.108727 5.613609 2.188285 5.855976 5.210743 5.449995 5.788599 6.591769 4.633417 7.259083 6.213182 6.476925 7.853413 8.001438 7.537974 7.733735 8.348463 2.773402 3.944891 2.545496 3.090194 5.059871 4.366174 0.000000 2.739457 3.014680 2.660433 4.675314 2.718538 2.959585 3.894431 2.156643 5.115683 1.104117 5.831181 2.185220 4.224381 3.842749 3.676142 4.201297 4.868672 3.045971 5.633793 5.067102 5.107421 6.173968 6.523975 6.278692 6.338767 6.796843 3.844109 4.362742 3.086396 2.481506 5.926965 5.072106 1.790377 0.000000 2.812225 2.963991 3.760589 7.496833 6.656718 8.126079 2.840246 3.639914 2.196262 5.110456 1.104545 6.155305 5.766464 4.439775 6.557959 8.595867 8.449587 7.701665 6.651842 4.227796 9.790768 9.551433 6.513360 5.399834 10.723990 10.612539 3.872085 3.129014 3.685905 3.617593 3.110163 2.563896 5.464875 5.367437 0.000000 3.520636 3.579802 4.703554 8.659943 7.534669 8.910531 2.858347 4.719223 2.197077 6.007313 1.105806 7.255341 6.651911 5.228780 7.570422 9.706658 9.655380 8.642348 7.444838 4.719397 10.931684 10.856221 7.099443 5.804949 11.971931 11.934618 3.833273 2.626264 4.740234 5.003581 2.537835 3.108915 6.071388 6.231564 1.783558 0.000000 4.109530 4.539769 5.483020 9.269370 8.345295 9.641536 3.539639 4.860577 2.195687 6.323208 1.105109 7.292103 7.542527 6.191950 8.325823 10.267387 10.184127 9.339177 8.396816 5.859064 11.407672 11.274802 8.154881 6.950492 12.358999 12.295408 4.365922 3.821629 4.544343 5.021918 2.543434 2.512418 6.484041 6.773302 1.787954 1.788689 0.000000 4.210532 5.212946 5.103505 6.824130 5.481592 5.053101 4.919731 2.828283 5.515130 2.206360 6.554291 1.107090 6.889702 6.456596 6.228461 5.950632 6.678978 5.323601 8.283505 7.581561 6.316137 7.625409 9.177110 8.862619 7.292852 7.896571 4.523998 5.861068 2.634668 3.161624 6.183431 4.874107 2.561862 3.115429 6.247804 7.337724 7.153167 0.000000 4.708188 5.385201 5.028998 5.974665 4.449278 3.467720 5.604106 3.519902 6.562509 2.195971 7.542406 1.105238 6.358765 6.216587 5.419412 4.605412 5.600795 3.964365 7.726856 7.501805 4.827588 6.587407 8.783761 8.679362 5.929964 6.727121 5.196768 6.333008 3.829650 3.793361 7.255891 6.148925 2.534254 2.539998 7.155055 8.161579 8.306472 1.788194 0.000000 4.188648 4.784655 4.235998 5.157643 4.189795 4.113467 5.331281 2.813870 6.040819 2.194205 6.749826 1.105939 5.562051 5.407281 4.744322 4.407540 4.979068 3.997539 6.896785 6.670209 4.887888 5.878935 7.916204 7.814840 5.784561 6.230375 5.242916 6.142814 3.173536 2.586443 6.914420 5.526835 3.110186 2.531910 6.173311 7.474509 7.428644 1.789266 1.783557 0.000000 6.843348 5.697214 4.601539 2.571123 3.845644 5.950666 8.094834 7.081232 8.985022 7.125249 8.565114 7.780157 2.158122 3.435505 2.644640 4.788192 3.790775 4.729515 1.094436 3.907449 6.077327 4.486929 2.182532 3.439289 6.509031 5.819433 8.755998 7.940110 8.130241 6.477355 9.951881 9.288115 7.886259 6.176918 7.657394 8.515498 9.417676 8.765803 8.059973 7.258898 0.000000 3.689553 2.468610 2.722400 5.779568 5.101659 7.078757 4.284822 4.807851 4.808094 5.676035 4.051222 6.956972 3.443956 2.168611 4.732908 7.353780 7.002701 6.429163 3.907420 1.094725 8.746391 8.171967 3.443977 2.181539 9.674182 9.414614 5.273932 3.846776 5.561922 4.633009 5.602028 5.480144 6.102198 5.238551 3.418155 3.681744 4.928800 7.553473 7.676921 6.871471 5.001337 0.000000 7.772558 7.692227 6.738928 4.675243 4.181349 2.744358 8.988368 6.949381 10.168460 5.730839 10.771016 5.183904 6.354184 7.137538 4.881839 2.200305 3.483507 2.836918 7.215325 8.532940 1.097178 3.938019 8.589599 9.171184 2.155934 3.439627 8.842560 9.371529 7.701156 6.758121 10.999058 9.978268 6.235106 5.095079 10.115091 11.175939 11.662261 6.103889 4.466861 4.915462 6.926673 9.217984 0.000000 8.467357 7.856627 6.540070 2.616216 4.822527 5.874595 9.931259 7.921652 10.751097 7.600362 10.645144 7.398717 4.913978 6.168834 3.964538 3.453956 2.165646 4.611801 4.939878 7.214869 3.935005 1.094229 6.195470 7.232538 3.460172 2.185039 10.343230 10.206107 8.801456 7.118981 11.810379 10.629334 8.556414 6.837257 9.653336 10.993928 11.384635 8.319142 7.431322 6.539086 4.210970 8.174880 5.032024 0.000000 7.383786 6.068392 5.363579 4.935147 5.728067 7.951110 8.364020 8.025808 9.043613 8.428508 8.276667 9.357717 3.454950 3.943717 4.664271 7.180753 6.250307 6.866613 2.176066 3.440238 8.526803 6.942900 1.095344 2.185888 9.018152 8.302651 9.215022 7.978508 8.996238 7.489860 9.915043 9.547720 9.085132 7.587499 7.446815 7.976054 9.035111 10.239047 9.810589 8.931207 2.520289 4.353809 9.318859 6.535255 0.000000 6.140247 4.843217 4.666890 6.151669 6.190505 8.388548 6.787689 7.124072 7.261212 7.846506 6.312395 9.020635 3.939456 3.453695 5.426660 8.194015 7.516541 7.518745 3.434973 2.171248 9.617976 8.469472 2.183146 1.096364 10.346936 9.825145 7.754356 6.259624 7.949612 6.767380 8.009250 7.926965 8.352977 7.212843 5.645547 5.822704 7.020195 9.737120 9.647237 8.774534 4.351163 2.514116 10.260747 8.217810 2.521181 0.000000 9.646269 9.487504 8.366036 5.334300 5.895432 5.085126 10.975609 8.731093 12.013186 7.725604 12.453867 6.980905 7.555981 8.572769 6.095252 3.447193 3.945336 4.719626 8.130508 9.924817 2.168354 3.441586 9.537168 10.353118 1.095328 2.190198 10.944257 11.408380 9.444902 8.295026 12.931335 11.733261 8.398578 7.135763 11.667210 12.922167 13.264856 7.801809 6.405125 6.414762 7.579558 10.727852 2.479959 4.362840 10.094103 11.438546 0.000000 9.952600 9.573531 8.305046 4.589999 6.149170 6.281117 11.393339 9.152265 12.283483 8.508265 12.419947 7.927794 7.015783 8.206945 5.767896 3.933517 3.449462 5.384416 7.247051 9.407105 3.437997 2.164843 8.577045 9.573754 2.187210 1.095632 11.600907 11.780196 9.930144 8.461255 13.303661 12.034207 9.379188 7.844738 11.490110 12.864711 13.164144 8.777389 7.668285 7.113963 6.520781 10.316683 4.333579 2.525913 8.951631 10.601161 2.512425 0.000000 6.426669 6.378868 5.670509 4.840545 3.263364 1.014857 7.473856 5.827105 8.805483 4.453388 9.530670 4.347270 5.714654 6.201357 4.442181 2.719894 4.130577 2.107479 6.759223 7.542828 2.728051 5.143696 8.000038 8.336458 4.095180 5.129028 7.228879 7.747496 6.622306 5.928394 9.528125 8.757964 4.693057 3.737708 9.022889 9.827160 10.498474 5.327736 3.594882 4.481048 6.735812 8.090080 2.127621 6.161545 8.840605 9.380129 4.591967 6.153400 0.000000 5.037058 4.908364 4.395676 4.705111 2.462708 1.018641 5.990433 4.749186 7.413761 3.476004 8.120539 3.980196 4.783923 4.974854 3.844219 3.377632 4.501561 2.055811 5.936444 6.217214 4.019263 5.798934 7.004460 7.115944 5.413630 6.168885 5.790723 6.133494 5.630794 5.019109 8.093623 7.524829 3.579253 2.606575 7.691731 8.307123 9.141904 4.984636 3.529965 4.309349 6.165598 6.651327 3.731586 6.665712 7.922930 8.100208 6.101374 7.254617 1.760516 0.000000 0.2862197 0.1303188 0.0971921 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= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 20910 NPrTT= 106648 LenC2= 17562 LenP2D= 53461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.27D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1103.04804002355 -1103.09954858222 -0.051508558664 -1103.38667366115 -0.287125078933 -1102.34446352425 1.042210136899 -1103.39703564056 -1.052572116315 -1103.51527513843 -0.118239497862 -1103.51773347457 -0.002458336148 -1103.51847675291 -0.000743278340 -1103.51871100561 -0.000234252694 -1103.51873220392 -0.000021198313 -1103.51895807135 -0.000225867431 -1103.51896904704 -0.000010975687 -1103.51895428661 0.000014760431 -1103.51897118340 -0.000016896797 -1103.51897202015 -0.000000836748 -1103.51897202210 -0.000000001948 -1103.51897202254 -0.000000000438 -1103.51897202252 0.000000000023 -1103.51897202257 -0.000000000050 -1103.51897202 19 1.098671043585e+03 -7.087481744365e+03 2.625256683251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -7.81035690e-01 1.83466878e+00 -8.01642977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003696721 0.028983311 -0.005606379 0.029797026 -0.017054624 -0.021621925 -0.032823706 -0.012246354 0.018121449 0.003140350 -0.005235616 0.006387131 0.002214581 0.003452628 0.002918463 -0.002016807 -0.011420600 0.005670739 -0.002474349 0.000480768 0.001615810 0.001797407 -0.009036637 0.006659293 0.001234976 0.008194180 -0.002709355 -0.003035980 -0.008195642 -0.005937185 0.001868799 -0.004809272 0.004215236 -0.005756171 0.000910016 0.000346510 -0.004263013 0.001498952 0.002477246 0.000777235 0.015824183 -0.002320340 -0.010049278 0.008936952 -0.005516949 -0.000013049 0.004316232 -0.004300565 0.004613735 -0.009455296 0.004924318 0.007304533 0.002657241 -0.006139484 -0.006924426 -0.001583332 0.000651397 0.005841968 0.006517389 -0.000804268 0.011355365 0.002386477 -0.015274776 0.018116711 -0.010149208 -0.001664473 -0.000218646 -0.011168720 -0.001016626 0.008518792 -0.005737746 -0.000581818 -0.012439924 -0.000055577 0.012121779 -0.017464429 0.009318321 0.002237464 -0.000517436 -0.001769582 0.002467402 -0.005395509 -0.000204895 0.008496721 0.000554439 -0.001670606 -0.002898979 0.001716245 0.001684841 -0.007000237 0.000355140 0.000221595 -0.000556999 -0.001445830 -0.000006440 -0.000991145 0.001879702 0.002161785 -0.000333142 0.003362749 0.003213654 0.003144256 -0.002391104 -0.002653607 0.002070140 0.002294593 -0.001574094 -0.006088625 0.004896844 0.002586027 0.003697945 0.003246366 0.006707503 0.002561757 -0.004717995 0.001400675 -0.003223420 -0.000848552 -0.003457922 0.004198599 -0.002866856 -0.000403297 -0.000284570 0.003100827 0.003452694 0.001222547 -0.002796845 0.004247327 -0.002766517 0.001311790 -0.001240117 0.000543802 -0.000110155 -0.005495035 -0.000199193 0.003874493 -0.002611400 0.000325790 -0.004007776 0.003189900 -0.000956952 -0.001825706 -0.000642395 0.002940152 -0.010872594 0.007223332 -0.000948171 0.008404749 -0.001687967 -0.000273850 0.032823706 0.007413980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.53450641865 -1103.53455217492 -0.000045756267 -1103.53455186199 0.000000312928 -1103.53455240370 -0.000000541711 -1103.53455250829 -0.000000104589 -1103.53455254241 -0.000000034115 -1103.53455254461 -0.000000002199 -1103.53455254467 -0.000000000065 -1103.53455254470 -0.000000000030 -1103.53455254468 0.000000000027 -1103.53455254 10 1.098036359121e+03 -7.040689250804e+03 2.602301094195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.056076 -14.046405 -14.024605 -13.999817 -13.986170 -13.980107 -9.989755 -9.960720 -9.942743 -9.934310 -9.925753 -9.925168 -9.923455 -9.922073 -9.915646 -9.915299 -9.906907 -9.901516 -9.899741 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2.579508 2.609844 2.768085 2.656027 2.755811 2.683780 2.738607 2.771586 2.740382 2.775345 2.747099 2.679511 2.920893 2.689917 2.711785 2.935928 2.697002 3.038799 2.756033 2.907873 2.779214 2.950666 3.164867 3.584414 3.286752 3.163350 3.144720 3.933368 3.868752 3.774115 3.940093 57.411515 57.409794 57.413414 57.410512 57.411932 57.409587 57.401481 57.403500 57.397770 57.406486 57.398147 57.400205 57.378744 57.398185 57.379035 57.396372 57.396701 57.396015 57.381261 57.382374 80.105340 80.071266 80.061394 80.071954 80.048020 80.067177 1.098036359121D+03 PT9207S 2018-04-17T11:22:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.077066 -0.017061 -0.167117 -0.017364 -0.051543 -0.610969 -0.334631 -0.364831 -0.350494 -0.355794 -0.682055 -0.688632 0.314498 0.051917 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AuxInfo=1/0/N:11,12,9,10,25,23,26,24,21,19,22,20,7,8,16,13,17,14,18,15,6,4,5,3,2,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,25.2/rA:50NN2N2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s1;s1;s7;s8;s9;s10;;s3s13;s4s5s13;;s4s16;s5s6s16;s13;s14;s16;s17;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000294600 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2541999999998 0 1 AuxInfo=1/0/N:11,12,9,10,25,23,26,24,21,19,22,20,7,8,16,13,17,14,18,15,6,4,5,3,2,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,25.2/rA:50NN2N2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s1;s1;s7;s8;s9;s10;;s3s13;s4s5s13;;s4s16;s5s6s16;s13;s14;s16;s17;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21093.inp" -scrdir="/scratch/" chk=000294600-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 000294600 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 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 1 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 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 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000064 0.079789 0.024436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.060084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2236.8173016435 308 720 308 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 AuxInfo=1/0/N:11,12,9,10,25,23,26,24,21,19,22,20,7,8,16,13,17,14,18,15,6,4,5,3,2,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,25.2/rA:50NN2N2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s1;s1;s7;s8;s9;s10;;s3s13;s4s5s13;;s4s16;s5s6s16;s13;s14;s16;s17;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365143 0.000000 2.247388 1.317981 0.000000 6.124366 5.380243 4.079659 0.000000 4.575365 3.964969 2.923702 2.438083 0.000000 5.570450 5.421022 4.697774 4.187437 2.320759 0.000000 1.472258 2.403130 3.582867 7.551468 5.873697 6.661620 0.000000 1.479231 2.497713 2.697482 5.834296 4.413538 5.093133 2.574733 0.000000 2.530312 3.418813 4.529355 8.494426 7.098896 8.007455 1.550029 3.315840 0.000000 2.523268 3.277643 3.214713 5.571537 3.791785 3.825479 3.493191 1.548613 4.559674 0.000000 3.117299 3.483043 4.509223 8.419152 7.357380 8.653353 2.581574 4.059114 1.542503 5.467654 0.000000 3.880436 4.657679 4.361838 5.813010 4.401436 4.000022 4.826033 2.554527 5.649616 1.543089 6.570956 0.000000 4.690211 3.580805 2.451714 2.425850 2.459736 4.777890 5.963533 4.978844 6.899874 5.115019 6.627617 5.951633 0.000000 3.529985 2.295548 1.428633 3.672395 3.046404 5.204330 4.697070 4.120136 5.573451 4.562314 5.248562 5.644403 1.430175 0.000000 4.995902 4.177221 2.929874 1.355712 1.386166 3.589936 6.372839 4.899446 7.417358 4.649007 7.401830 5.198899 1.490643 2.570331 0.000000 6.549349 6.187226 5.053898 2.483173 2.457710 2.476322 7.905141 5.925976 9.031419 5.054010 9.368303 4.895405 4.265666 5.203413 2.775720 0.000000 6.800665 6.256907 4.990001 1.389650 2.792111 3.735814 8.230834 6.272878 9.230034 5.724705 9.334373 5.657138 3.695852 4.848588 2.339165 1.444128 0.000000 5.438636 5.074934 4.085348 2.810510 1.354250 1.379540 6.713431 4.981827 7.954887 4.023524 8.375986 4.218599 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5.950666 8.094833 7.081231 8.985021 7.125249 8.565113 7.780157 2.158122 3.435505 2.644639 4.788191 3.790775 4.729515 1.094435 3.907449 6.077326 4.486929 2.182531 3.439288 6.509031 5.819434 8.755997 7.940109 8.130239 6.477354 9.951881 9.288114 7.886258 6.176917 7.657393 8.515498 9.417675 8.765803 8.059972 7.258898 0.000000 3.689553 2.468609 2.722399 5.779568 5.101659 7.078757 4.284822 4.807850 4.808093 5.676034 4.051222 6.956971 3.443956 2.168611 4.732908 7.353779 7.002701 6.429163 3.907420 1.094725 8.746391 8.171967 3.443977 2.181539 9.674182 9.414614 5.273933 3.846776 5.561921 4.633008 5.602029 5.480144 6.102197 5.238551 3.418155 3.681744 4.928799 7.553472 7.676921 6.871470 5.001337 0.000000 7.772557 7.692226 6.738928 4.675242 4.181348 2.744357 8.988368 6.949380 10.168460 5.730839 10.771015 5.183904 6.354183 7.137538 4.881838 2.200305 3.483506 2.836918 7.215324 8.532939 1.097178 3.938019 8.589597 9.171183 2.155934 3.439627 8.842559 9.371528 7.701155 6.758121 10.999058 9.978267 6.235106 5.095078 10.115090 11.175939 11.662260 6.103889 4.466860 4.915461 6.926672 9.217983 0.000000 8.467358 7.856626 6.540071 2.616216 4.822527 5.874595 9.931260 7.921651 10.751098 7.600362 10.645144 7.398717 4.913978 6.168835 3.964538 3.453955 2.165646 4.611801 4.939878 7.214870 3.935004 1.094228 6.195470 7.232538 3.460171 2.185039 10.343230 10.206107 8.801455 7.118981 11.810379 10.629334 8.556414 6.837257 9.653336 10.993929 11.384635 8.319142 7.431322 6.539086 4.210970 8.174880 5.032023 0.000000 7.383786 6.068392 5.363579 4.935148 5.728067 7.951110 8.364020 8.025808 9.043613 8.428508 8.276667 9.357717 3.454951 3.943717 4.664271 7.180753 6.250307 6.866613 2.176066 3.440238 8.526802 6.942899 1.095344 2.185888 9.018152 8.302651 9.215022 7.978507 8.996238 7.489860 9.915044 9.547720 9.085132 7.587499 7.446814 7.976054 9.035110 10.239047 9.810589 8.931207 2.520289 4.353809 9.318858 6.535255 0.000000 6.140247 4.843217 4.666890 6.151669 6.190505 8.388548 6.787688 7.124072 7.261211 7.846506 6.312395 9.020634 3.939456 3.453695 5.426659 8.194014 7.516541 7.518744 3.434973 2.171248 9.617976 8.469471 2.183146 1.096363 10.346935 9.825145 7.754356 6.259623 7.949611 6.767380 8.009250 7.926964 8.352976 7.212843 5.645547 5.822704 7.020194 9.737119 9.647236 8.774533 4.351163 2.514116 10.260746 8.217810 2.521181 0.000000 9.646269 9.487504 8.366036 5.334300 5.895432 5.085126 10.975610 8.731093 12.013187 7.725604 12.453867 6.980906 7.555981 8.572769 6.095252 3.447193 3.945337 4.719626 8.130508 9.924817 2.168355 3.441587 9.537168 10.353119 1.095328 2.190198 10.944257 11.408379 9.444902 8.295027 12.931335 11.733261 8.398579 7.135763 11.667210 12.922168 13.264856 7.801809 6.405125 6.414763 7.579558 10.727852 2.479960 4.362840 10.094103 11.438546 0.000000 9.952600 9.573531 8.305046 4.589999 6.149169 6.281117 11.393339 9.152265 12.283483 8.508265 12.419947 7.927794 7.015783 8.206945 5.767896 3.933517 3.449462 5.384416 7.247051 9.407104 3.437997 2.164843 8.577044 9.573754 2.187211 1.095632 11.600907 11.780195 9.930143 8.461256 13.303661 12.034207 9.379188 7.844738 11.490109 12.864712 13.164143 8.777389 7.668285 7.113963 6.520781 10.316683 4.333579 2.525912 8.951631 10.601160 2.512425 0.000000 6.426670 6.378868 5.670509 4.840544 3.263364 1.014858 7.473857 5.827105 8.805484 4.453388 9.530670 4.347271 5.714653 6.201358 4.442181 2.719894 4.130576 2.107480 6.759222 7.542828 2.728050 5.143696 8.000037 8.336459 4.095179 5.129028 7.228879 7.747496 6.622306 5.928395 9.528125 8.757964 4.693057 3.737708 9.022889 9.827160 10.498474 5.327737 3.594882 4.481048 6.735812 8.090080 2.127621 6.161545 8.840605 9.380129 4.591967 6.153400 0.000000 5.037058 4.908363 4.395676 4.705110 2.462708 1.018641 5.990433 4.749185 7.413761 3.476004 8.120538 3.980196 4.783922 4.974854 3.844219 3.377632 4.501561 2.055811 5.936443 6.217214 4.019263 5.798934 7.004459 7.115944 5.413630 6.168886 5.790722 6.133493 5.630793 5.019109 8.093623 7.524828 3.579252 2.606574 7.691730 8.307123 9.141903 4.984636 3.529964 4.309349 6.165598 6.651326 3.731586 6.665711 7.922930 8.100207 6.101375 7.254617 1.760516 0.000000 C20H24N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 AuxInfo=1/0/N:11,12,9,10,25,23,26,24,21,19,22,20,7,8,16,13,17,14,18,15,6,4,5,3,2,1/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2,25.2/rA:50NN2N2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s1;s1;s7;s8;s9;s10;;s3s13;s4s5s13;;s4s16;s5s6s16;s13;s14;s16;s17;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s19;s20;s21;s22;s23;s24;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862198 0.1303188 0.0971921 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= 20910 NPrTT= 106648 LenC2= 17562 LenP2D= 53461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.27D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1103.07248237460 -1103.07731312009 -0.004830745485 -1103.35560004159 -0.278286921506 -1102.60999948502 0.745600556577 -1103.47436380347 -0.864364318452 -1103.52699900023 -0.052635196766 -1103.53412453236 -0.007125532126 -1103.53467559290 -0.000551060537 -1103.53476332261 -0.000087729714 -1103.53479482739 -0.000031504781 -1103.53448904310 0.000305784290 -1103.53449622859 -0.000007185492 -1103.53448160462 0.000014623972 -1103.53450239164 -0.000020787022 -1103.53450340197 -0.000001010321 -1103.53450340917 -0.000000007200 -1103.53450341157 -0.000000002400 -1103.53450341178 -0.000000000211 -1103.53450341180 -0.000000000023 -1103.53450341 19 1.098036557964e+03 -7.040689738523e+03 2.602301375504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 9.93D+02 1.27D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 3.08D+02 2.60D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.49D-01 7.19D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 4.55D-04 1.19D-03. 89 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 7.39D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.37D-11 2.08D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.50D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.899 10.965 330.781 30.916 -16.355 167.224 703.169 -14.782 670.021 96.199 -70.898 320.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8895.700S 2018-04-17T11:59:19.000+02:00 -14.05607 -14.04641 -14.02458 -13.99982 -13.98616 -13.98010 -9.98974 -9.96070 -9.94273 -9.93431 -9.92575 -9.92516 -9.92346 -9.92207 -9.91564 -9.91529 -9.90691 -9.90151 -9.89975 -9.89383 -9.88920 -9.88868 -9.88825 -9.88742 -9.88242 -9.88204 -0.96556 -0.90375 -0.85245 -0.83949 -0.79472 -0.76958 -0.76054 -0.71613 -0.70960 -0.70147 -0.68850 -0.67044 -0.65885 -0.63361 -0.62544 -0.59825 -0.58617 -0.56362 -0.55091 -0.53934 -0.53467 -0.52646 -0.51009 -0.48943 -0.48255 -0.46231 -0.45920 -0.45229 -0.44285 -0.42392 -0.41661 -0.40975 -0.40387 -0.40069 -0.39574 -0.38864 -0.38558 -0.38132 -0.37454 -0.36765 -0.36056 -0.35856 -0.35365 -0.33623 -0.33227 -0.32636 -0.32379 -0.32169 -0.31734 -0.31419 -0.30789 -0.30623 -0.29993 -0.29673 -0.29312 -0.29146 -0.28898 -0.28321 -0.24636 -0.23753 -0.23526 -0.22636 -0.21056 -0.19238 -0.18639 -0.17511 -0.16724 -0.07987 -0.06455 -0.05491 -0.02155 -0.00248 0.00554 0.03934 0.04259 0.08008 0.08513 0.09123 0.09521 0.09849 0.10541 0.10696 0.11328 0.12123 0.12370 0.12925 0.13109 0.13463 0.13869 0.14247 0.14573 0.14938 0.15114 0.15631 0.16041 0.16781 0.17287 0.17430 0.17668 0.17982 0.18712 0.19076 0.19250 0.19756 0.20072 0.20401 0.20658 0.21182 0.21539 0.22244 0.22628 0.23286 0.23667 0.24312 0.25091 0.25478 0.26087 0.26334 0.26577 0.27138 0.27549 0.28156 0.28397 0.28668 0.28763 0.28960 0.29336 0.29533 0.30289 0.30939 0.31201 0.31799 0.32256 0.33087 0.33259 0.33743 0.34026 0.34807 0.35214 0.35758 0.35950 0.36487 0.36557 0.37528 0.37969 0.38051 0.38575 0.39361 0.39416 0.39803 0.40136 0.40907 0.40946 0.41242 0.41577 0.42121 0.42699 0.42990 0.43375 0.43799 0.44482 0.44704 0.45404 0.46375 0.46915 0.47232 0.47979 0.48467 0.48772 0.50056 0.51513 0.51554 0.52507 0.53772 0.54912 0.55161 0.55866 0.57329 0.58440 0.59893 0.60130 0.60909 0.62234 0.63188 0.63270 0.64304 0.65452 0.65924 0.66887 0.67814 0.69320 0.70248 0.71179 0.72509 0.74453 0.75142 0.76202 0.77261 0.77629 0.79394 0.81735 0.81811 0.84689 0.86503 0.87416 0.89154 0.90517 0.91574 0.92034 0.92543 0.93478 0.94707 0.95856 0.96490 0.96640 0.98640 0.99150 1.00450 1.00881 1.01668 1.01911 1.03558 1.06157 1.07406 1.08646 1.09342 1.10375 1.10768 1.12365 1.13045 1.13661 1.14384 1.14596 1.15663 1.16677 1.17790 1.18785 1.20683 1.21365 1.22234 1.23590 1.24004 1.24816 1.29466 1.30985 1.32442 1.35540 1.38223 1.41499 1.44944 1.45751 1.48959 1.50596 1.52724 1.52911 1.56848 22.28453 22.38497 22.48021 22.51399 22.51506 22.54785 22.56843 22.59762 22.60357 22.60890 22.62197 22.64236 22.65139 22.67380 22.68233 22.69525 22.69597 22.72249 22.77500 22.80143 31.38782 31.48006 31.51602 31.56131 31.58876 31.60505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.077618 -0.044330 -0.146531 -0.053410 -0.059140 -0.644176 -0.359671 -0.348210 -0.343398 -0.365659 -0.670380 -0.676222 0.227813 0.051494 -0.141273 0.226272 0.064709 0.113058 -0.354101 -0.331286 -0.334234 -0.347559 -0.258656 -0.220275 -0.266677 -0.214962 0.211433 0.230836 0.195363 0.244692 0.205371 0.198910 0.184906 0.279804 0.231760 0.210562 0.214474 0.202698 0.211553 0.223223 0.258245 0.249747 0.199759 0.263527 0.224744 0.221264 0.228234 0.231633 0.317590 0.334095 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 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 -0.077618 -0.044330 -0.146531 -0.053410 -0.059140 0.007509 0.082599 0.091844 0.060883 0.099052 -0.013584 -0.038747 0.227813 0.051494 -0.141273 0.226272 0.064709 0.113058 -0.095857 -0.081539 -0.134475 -0.084033 -0.033912 0.000990 -0.038444 0.016671 0.00000 8.71406660e-02 -2.09953059e+00 5.08643197e-01 3.91898994e+02 1.09652511e+01 3.30781366e+02 3.09157632e+01 -1.63554955e+01 1.67224342e+02 -10.1143 -6.1819 -0.0007 -0.0007 -0.0001 5.6907 9.7409 23.3044 31.5817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0833 23.1594 31.4947 43.7991 49.7763 51.2269 70.5026 85.3049 96.3839 104.2960 130.5200 131.5421 168.4286 183.8084 203.5766 222.4468 226.0358 240.5042 247.2780 265.6611 271.2543 290.3858 301.3663 330.0008 345.4177 368.5969 398.0319 406.3580 427.3816 454.3286 462.5733 492.4328 500.6439 516.4395 528.8843 541.4026 546.3411 567.5186 575.5200 594.4809 625.0617 669.1752 671.0716 707.4685 724.4325 742.9657 763.6787 765.2599 769.4752 771.1585 806.8522 817.4230 847.8497 852.3374 862.1608 872.2181 876.6425 885.1421 887.2161 898.6664 928.5310 950.4468 956.3719 982.1781 987.0876 994.0736 1020.6233 1030.9811 1043.6832 1049.0177 1068.3806 1086.3422 1093.2273 1096.1453 1104.8076 1107.7667 1129.4158 1155.9984 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