Gaussian 09 GINC-KIMIK2080 CBGUSER 000267741 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.2569999999997 0 1 AuxInfo=1/0/N:28,27,24,25,19,21,20,22,12,14,13,15,17,9,10,11,23,16,8,18,26,5,7,3,4,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.2,27.1/rA:51OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s4s7s16;s12;s13;s14;s15;s4s6s17;s19s21;s20s22;s1s2s6;s1;s27;s8;s3;s12;s13;s14;s15;s17;s19;s20;s21;s22;s24;s25;s5;s5;s6;s7;s7;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14768.inp" -scrdir="/scratch/" chk=000267741.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 000267741 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 24 25 27 27 27 28 28 28 26 27 26 8 11 30 18 23 16 42 43 23 26 44 18 45 46 9 10 29 12 14 13 15 16 17 19 31 20 32 21 33 22 34 18 23 35 24 36 25 37 24 38 25 39 40 41 28 47 48 49 50 51 1.3954 1.4624 1.2017 1.4832 1.3799 1.0249 1.3774 1.3626 1.4477 1.0167 1.0198 1.4227 1.4107 1.0268 1.4125 1.009 1.0201 1.5218 1.5243 1.1307 1.4019 1.402 1.3993 1.405 1.4353 1.4147 1.3975 1.0905 1.3994 1.0901 1.3978 1.0892 1.3959 1.0889 1.4138 1.4059 1.0822 1.3986 1.089 1.397 1.0891 1.3986 1.089 1.3996 1.0888 1.0887 1.0881 1.5139 1.1058 1.105 1.096 1.0974 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 8 8 11 18 16 16 42 23 23 26 18 18 45 3 3 3 9 9 10 8 8 12 8 8 13 3 3 16 9 9 19 10 10 20 9 9 21 10 10 22 5 5 11 11 11 23 4 4 7 12 12 24 13 13 25 14 14 24 15 15 25 4 4 6 19 19 21 20 20 22 1 1 2 1 1 1 28 28 47 27 27 27 49 49 50 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 11 30 30 23 42 43 43 26 44 44 45 46 46 9 10 29 10 29 29 12 14 14 13 15 15 16 17 17 19 31 31 20 32 32 21 33 33 22 34 34 11 18 18 23 35 35 7 16 16 24 36 36 25 37 37 24 38 38 25 39 39 6 17 17 21 40 40 22 41 41 2 6 6 28 47 48 47 48 48 49 50 51 50 51 51 116.5239 123.8509 117.3492 118.7495 117.281 110.4185 109.8451 107.6241 125.7782 117.016 117.0035 116.4297 114.6875 112.1443 107.4994 113.7057 107.8424 110.816 109.4528 107.4384 120.7261 119.4142 119.8556 122.6635 117.7197 119.6166 118.8762 122.1303 118.9904 119.9849 119.9797 120.0331 120.0282 120.5446 119.4244 119.9482 120.308 119.7426 120.1526 120.1153 119.7299 117.5686 124.5512 117.8378 118.4467 120.5061 121.0186 114.5092 123.3867 121.9984 120.1408 119.8425 120.0167 120.3032 119.6694 120.0272 120.1619 119.8398 119.9981 120.1431 119.9007 119.9562 117.7975 124.0338 118.168 119.9076 120.0522 120.0401 119.7554 120.1764 120.0682 123.5449 104.5999 131.8256 110.1308 100.3638 108.4817 113.3977 112.7174 110.9693 111.5312 111.6401 111.1134 107.866 107.3981 107.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 26 26 26 11 11 11 30 30 30 8 8 30 30 23 23 18 18 42 42 43 43 26 26 44 44 23 23 44 44 45 45 46 46 3 3 10 10 29 29 3 3 9 9 29 29 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 3 3 17 17 3 3 16 16 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 5 5 11 11 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 47 47 47 48 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 27 27 27 27 27 26 26 27 27 27 8 8 8 8 8 8 11 11 11 11 18 18 23 23 16 16 16 16 23 23 23 23 26 26 26 26 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 2 6 28 47 48 9 10 29 9 10 29 16 17 16 17 7 16 6 17 11 18 11 18 4 17 4 17 1 2 1 2 4 16 4 16 12 14 12 14 12 14 13 15 13 15 13 15 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 5 18 5 18 23 35 23 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 4 7 4 7 4 6 4 6 21 40 21 40 22 41 22 41 19 40 19 40 20 41 20 41 49 50 51 49 50 51 49 50 51 -3.8659 174.3632 -75.5265 164.6717 48.2668 160.4961 -76.4527 42.5708 -22.1258 100.9254 -140.0511 -179.3969 -0.0504 3.2594 -177.3941 175.6195 -0.7052 179.6898 0.0217 -123.8174 58.6074 117.6394 -59.9358 -6.7821 172.906 167.8723 -12.4396 168.4964 -13.4844 -6.1586 171.8606 141.3153 -42.3032 7.5451 -176.0734 79.4978 -99.7605 -45.3118 135.4298 -163.6253 17.1164 -13.6979 166.4591 107.5185 -72.3244 -132.9519 47.2052 -179.5762 0.9841 -0.3211 -179.7608 179.6435 0.0277 0.3786 -179.2372 179.7984 0.412 -0.3615 -179.748 -179.952 0.5983 0.2001 -179.2496 -0.187 177.5546 -179.5543 -1.8127 -178.1412 3.7839 1.2045 -176.8703 0.0899 -179.8478 179.5292 -0.4084 0.2656 -179.6055 179.659 -0.2122 -0.2051 179.9502 179.4128 -0.4319 0.0592 -179.926 179.511 -0.4742 179.1758 3.1194 1.6065 -174.4499 -0.2987 -179.9657 177.7659 -1.9011 0.0844 -179.9594 -179.978 -0.0219 -0.0053 -179.9728 179.8654 -0.1022 -0.0266 -179.9828 179.8178 -0.1384 -0.1569 179.8107 179.8283 -0.2041 -171.4684 -50.715 68.7352 -59.9146 60.8388 -179.711 67.2337 -172.0129 -52.5627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 306 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 18417 LenP2D= 55537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.88D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00443 0.00480 0.00579 0.00717 0.00763 0.00831 0.01016 0.01266 0.01408 0.01429 0.01447 0.01525 0.01559 0.01575 0.01779 0.01814 0.01846 0.01930 0.01949 0.02020 0.02057 0.02071 0.02083 0.02089 0.02093 0.02103 0.02105 0.02107 0.02109 0.02111 0.02112 0.02114 0.02115 0.02117 0.02123 0.02125 0.02224 0.02380 0.02647 0.02937 0.04704 0.05213 0.05675 0.05827 0.05835 0.06116 0.06644 0.06866 0.11726 0.13856 0.14369 0.15807 0.15831 0.15983 0.15991 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16031 0.16060 0.16099 0.16127 0.16217 0.19035 0.19405 0.21650 0.21942 0.21999 0.22000 0.22006 0.22014 0.22566 0.23457 0.23482 0.23579 0.24332 0.24616 0.24825 0.24944 0.25003 0.25023 0.25142 0.25266 0.25493 0.25697 0.28430 0.30336 0.30541 0.30649 0.30918 0.33032 0.33088 0.33161 0.33531 0.34012 0.34133 0.34760 0.34836 0.34908 0.34922 0.34926 0.34933 0.34947 0.34961 0.34993 0.35052 0.35770 0.37724 0.38917 0.39354 0.40716 0.41574 0.41639 0.41672 0.41765 0.41854 0.42141 0.42924 0.43300 0.43737 0.44141 0.44327 0.44419 0.44835 0.45044 0.45340 0.45399 0.45681 0.45809 0.45858 0.45897 0.46070 0.46389 0.48298 0.48661 0.49215 0.50345 0.51221 0.94418 RFO step: Lambda=-1.31172943D-07. 1 2 3 0.00200770 0.00000310 0.00000000 0.00000201 0.00000117 0.00000117 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 R53 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 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 2.69889 2.80702 2.35706 2.77885 2.61818 1.94001 2.59295 2.55663 2.72287 1.93261 1.93244 2.68200 2.62752 1.93105 2.61913 1.91803 1.92201 2.90811 2.90987 2.10492 2.67629 2.68009 2.67178 2.67979 2.70838 2.68808 2.67150 2.07041 2.67267 2.06956 2.66872 2.07358 2.66728 2.07454 2.69019 2.68038 2.06627 2.67139 2.07089 2.67095 2.07118 2.67381 2.07075 2.67511 2.07111 2.07080 2.07083 2.89602 2.08332 2.08750 2.09067 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-0.00023 0.00009 0.00005 0.00000 -0.00004 0.00005 0.00006 -0.00003 -0.00003 0.00008 0.00006 -0.00008 -0.00010 0.00003 0.00001 0.00000 -0.00003 -0.00019 0.00023 -0.00009 0.00033 -0.00038 0.00042 0.00015 0.00095 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00008 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 -0.00058 -0.00048 -0.00060 -0.00032 -0.00021 -0.00034 -0.00020 -0.00010 -0.00022 2.69896 2.80695 2.35694 2.77873 2.61805 1.93997 2.59302 2.55653 2.72287 1.93262 1.93240 2.68208 2.62760 1.93102 2.61897 1.91802 1.92197 2.90818 2.90998 2.10489 2.67629 2.68010 2.67175 2.67980 2.70837 2.68806 2.67152 2.07041 2.67271 2.06954 2.66871 2.07357 2.66729 2.07454 2.69014 2.68042 2.06627 2.67139 2.07088 2.67094 2.07118 2.67382 2.07075 2.67510 2.07111 2.07080 2.07083 2.89595 2.08338 2.08748 2.09063 2.08618 2.08462 2.00965 2.17635 2.08859 1.98620 2.04381 2.06140 2.05692 2.00052 2.26452 2.03142 1.98725 2.11239 2.05280 2.11711 1.88950 1.98655 1.88478 1.96881 1.86293 1.86548 2.12560 2.08012 2.07664 2.12747 2.07926 2.07643 2.05037 2.15466 2.07815 2.10200 2.08585 2.09525 2.10327 2.07480 2.10502 2.10659 2.08359 2.09300 2.10650 2.08615 2.09050 2.07269 2.15551 2.05486 2.05393 2.11763 2.11097 2.00953 2.15841 2.11520 2.09903 2.09014 2.09401 2.09891 2.09000 2.09425 2.09428 2.09337 2.09553 2.09535 2.09284 2.09499 2.06548 2.17717 2.04052 2.08782 2.09803 2.09732 2.08590 2.09928 2.09800 2.16253 1.84248 2.27816 1.93756 1.81268 1.89690 1.95418 1.93773 1.92036 1.91905 1.93467 1.92921 1.89021 1.88861 1.90102 -0.05616 3.09120 -1.50205 2.67806 0.63397 2.71383 -1.36525 0.70297 -0.14133 2.06277 -2.15219 -2.94318 0.19785 -0.07324 3.06779 3.13974 0.00773 3.13326 -0.00404 -1.81744 1.34162 1.93965 -1.18449 -0.01173 3.12591 3.12951 -0.01605 3.12246 -0.01283 -0.01878 3.12911 3.10791 -0.04301 0.01098 -3.13994 1.63608 -1.46132 -0.57832 2.60746 -2.62199 0.56379 -0.28135 2.86842 1.88043 -1.25299 -2.36059 0.78917 -3.09594 0.05963 0.00155 -3.12607 3.10118 -0.03961 0.00253 -3.13826 -3.12717 0.02979 0.00626 -3.11995 3.12690 -0.00554 -0.00676 -3.13920 0.01234 3.13748 -3.12872 -0.00358 -3.13412 0.04589 0.00690 -3.09627 -0.00356 -3.13961 3.12398 -0.01207 -0.00175 -3.13536 3.12420 -0.00941 -0.00460 3.13440 3.13619 -0.00800 0.00273 -3.14103 3.13514 -0.00861 3.12030 -0.01115 -0.00400 -3.13544 -0.00320 -3.14055 3.10013 -0.03722 0.00149 -3.13476 3.13753 0.00127 -0.00237 -3.13785 3.13122 -0.00426 0.00256 3.13882 -3.13643 -0.00018 0.00188 3.13736 -3.13755 -0.00207 -3.06108 -0.97160 1.13807 -1.04399 1.04548 -3.12803 1.10996 -3.08375 -0.97408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.007370 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.295073e-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 R53 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 24 25 27 27 27 28 28 28 26 27 26 8 11 30 18 23 16 42 43 23 26 44 18 45 46 9 10 29 12 14 13 15 16 17 19 31 20 32 21 33 22 34 18 23 35 24 36 25 37 24 38 25 39 40 41 28 47 48 49 50 51 1.4282 1.4854 1.2473 1.4705 1.3855 1.0266 1.3721 1.3529 1.4409 1.0227 1.0226 1.4193 1.3904 1.0219 1.386 1.015 1.0171 1.5389 1.5398 1.1139 1.4162 1.4182 1.4138 1.4181 1.4332 1.4225 1.4137 1.0956 1.4143 1.0952 1.4122 1.0973 1.4115 1.0978 1.4236 1.4184 1.0934 1.4136 1.0959 1.4134 1.096 1.4149 1.0958 1.4156 1.096 1.0958 1.0958 1.5325 1.1024 1.1047 1.1063 1.104 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 8 8 11 18 16 16 42 23 23 26 18 18 45 3 3 3 9 9 10 8 8 12 8 8 13 3 3 16 9 9 19 10 10 20 9 9 21 10 10 22 5 5 11 11 11 23 4 4 7 12 12 24 13 13 25 14 14 24 15 15 25 4 4 6 19 19 21 20 20 22 1 1 2 1 1 1 28 28 47 27 27 27 49 49 50 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 11 30 30 23 42 43 43 26 44 44 45 46 46 9 10 29 10 29 29 12 14 14 13 15 15 16 17 17 19 31 31 20 32 32 21 33 33 22 34 34 11 18 18 23 35 35 7 16 16 24 36 36 25 37 37 24 38 38 25 39 39 6 17 17 21 40 40 22 41 41 2 6 6 28 47 48 47 48 48 49 50 51 50 51 51 115.1344 124.6844 119.6608 113.7831 117.1067 118.1108 117.8452 114.6206 129.7427 116.3955 113.8618 121.0354 117.6085 121.2958 108.2584 113.8104 107.999 112.7983 106.7428 106.8905 121.7872 119.1836 118.982 121.8931 119.1341 118.9712 117.4764 123.4529 119.0707 120.4363 119.5078 120.0511 120.5076 118.8727 120.6138 120.699 119.3818 119.9192 120.6928 119.5288 119.7763 118.7547 123.5026 117.7356 117.6814 121.3297 120.9506 115.1425 123.6639 121.1915 120.2653 119.7561 119.9778 120.259 119.7473 119.9922 119.9939 119.9408 120.0652 120.0551 119.9104 120.0344 118.3389 124.7397 116.9211 119.6229 120.2083 120.1681 119.5131 120.2797 120.2062 123.9002 105.5733 130.5256 111.0329 103.8413 108.6906 111.9576 111.0252 110.0277 109.9517 110.8466 110.5323 108.2982 108.2111 108.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 26 26 26 11 11 11 30 30 30 8 8 30 30 23 23 18 18 42 42 43 43 26 26 44 44 23 23 44 44 45 45 46 46 3 3 10 10 29 29 3 3 9 9 29 29 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 3 3 17 17 3 3 16 16 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 5 5 11 11 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 47 47 47 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 27 27 27 27 26 26 27 27 27 8 8 8 8 8 8 11 11 11 11 18 18 23 23 16 16 16 16 23 23 23 23 26 26 26 26 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 2 6 28 47 48 9 10 29 9 10 29 16 17 16 17 7 16 6 17 11 18 11 18 4 17 4 17 1 2 1 2 4 16 4 16 12 14 12 14 12 14 13 15 13 15 13 15 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 5 18 5 18 23 35 23 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 4 7 4 7 4 6 4 6 21 40 21 40 22 41 22 41 19 40 19 40 20 41 20 41 49 50 51 49 50 51 49 50 -3.2881 177.0351 -85.964 153.5496 36.4391 155.4108 -78.3206 40.1875 -8.0197 118.2489 -123.243 -168.533 11.4605 -4.2454 175.7481 179.9145 0.441 179.5571 -0.2434 -104.1461 76.8488 111.1317 -67.8734 -0.8825 178.9336 179.1359 -1.048 178.8772 -0.7699 -1.1408 179.2121 177.8946 -2.6177 0.6857 -179.8266 93.6245 -83.8511 -33.232 149.2924 -150.3332 32.1912 -16.1387 164.3307 107.7064 -71.8243 -135.2798 45.1896 -177.3867 3.4091 0.0938 -179.1104 177.6915 -2.2713 0.1444 -179.8184 -179.1702 1.7059 0.3612 -178.7627 179.1571 -0.3204 -0.3874 -179.8649 0.731 179.7937 -179.2628 -0.2001 -179.6155 2.6162 0.3779 -177.3904 -0.2089 -179.889 178.991 -0.6891 -0.1031 -179.6458 179.0054 -0.5373 -0.2681 179.5845 179.6945 -0.4529 0.1542 -179.9679 179.6305 -0.4917 178.7908 -0.652 -0.2237 -179.6665 -0.1612 -179.9642 177.616 -2.187 0.0851 -179.6075 179.7644 0.0718 -0.1346 -179.7854 179.4069 -0.2438 0.1517 179.8444 -179.7008 -0.008 0.109 179.7601 -179.7686 -0.1176 -175.3534 -55.6414 65.2411 -59.798 59.9141 -179.2035 63.6076 -176.6803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.2569999999997 AuxInfo=1/0/N:28,27,24,25,19,21,20,22,12,14,13,15,17,9,10,11,23,16,8,18,26,5,7,3,4,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.2,27.1/rA:51OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s4s7s16;s12;s13;s14;s15;s4s6s17;s19s21;s20s22;s1s2s6;s1;s27;s8;s3;s12;s13;s14;s15;s17;s19;s20;s21;s22;s24;s25;s5;s5;s6;s7;s7;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525001 0.0886942 0.0764422 -13.99236 -13.96602 -10.03276 -9.96632 -9.96043 -9.95067 -9.94493 -9.94332 -9.91765 -9.91665 -9.91081 -9.90760 -9.90748 -9.90707 -9.90694 -9.90568 -9.90337 -9.90242 -9.90170 -9.90149 -9.89939 -9.88529 -9.87840 -1.01264 -0.93029 -0.88365 -0.85941 -0.84683 -0.81482 -0.79454 -0.78739 -0.78192 -0.72489 -0.69481 -0.68475 -0.68438 -0.67840 -0.67753 -0.65423 -0.61846 -0.59674 -0.56372 -0.55944 -0.55525 -0.54686 -0.54339 -0.52679 -0.50917 -0.50170 -0.47880 -0.47228 -0.46725 -0.46293 -0.44731 -0.44239 -0.43214 -0.42320 -0.41769 -0.41232 -0.41125 -0.40247 -0.40163 -0.39724 -0.38616 -0.38377 -0.38155 -0.37771 -0.37589 -0.37224 -0.36727 -0.36118 -0.34574 -0.33720 -0.33571 -0.33172 -0.32464 -0.31483 -0.31342 -0.30511 -0.30402 -0.30004 -0.28842 -0.28569 -0.28099 -0.23861 -0.23655 -0.23363 -0.23168 -0.22840 -0.21736 -0.21638 -0.20864 -0.18157 -0.17371 -0.17029 -0.04541 -0.04222 -0.03918 -0.02898 -0.02423 -0.00973 0.02722 0.04106 0.06871 0.07753 0.08438 0.09010 0.09210 0.09565 0.10231 0.10771 0.10920 0.11237 0.11560 0.12060 0.12435 0.12954 0.13242 0.13546 0.13803 0.14251 0.14742 0.15152 0.15246 0.16246 0.16552 0.16618 0.16820 0.17950 0.18407 0.18905 0.19663 0.20252 0.20660 0.20836 0.21306 0.21735 0.22245 0.22484 0.23296 0.24021 0.24509 0.24817 0.25527 0.25904 0.26349 0.26482 0.26963 0.27286 0.27412 0.27768 0.28275 0.28756 0.29016 0.29498 0.29838 0.31348 0.31797 0.32079 0.32478 0.33125 0.33547 0.33870 0.34002 0.34516 0.34961 0.35221 0.35615 0.35889 0.36183 0.36699 0.36996 0.37576 0.37882 0.38083 0.38877 0.39418 0.39849 0.40030 0.40343 0.40770 0.41211 0.42132 0.42251 0.42623 0.42934 0.43346 0.43638 0.43936 0.44461 0.45125 0.45366 0.46296 0.47251 0.47598 0.48672 0.49592 0.49916 0.50712 0.51726 0.52098 0.52501 0.53168 0.54705 0.55309 0.55890 0.57201 0.57760 0.58807 0.59249 0.60093 0.60837 0.61322 0.62551 0.62805 0.63192 0.64361 0.64713 0.65289 0.65620 0.65938 0.66753 0.68026 0.68495 0.69980 0.70535 0.71753 0.73418 0.75422 0.75859 0.76352 0.77800 0.78081 0.80050 0.80856 0.82455 0.82843 0.85266 0.86795 0.87154 0.88471 0.89530 0.90136 0.90635 0.91047 0.91285 0.91959 0.93319 0.93751 0.94312 0.95342 0.95783 0.96313 0.97783 0.98769 0.99768 1.00818 1.01916 1.02473 1.04798 1.05038 1.05677 1.07020 1.08441 1.08962 1.10719 1.11449 1.11733 1.12563 1.14110 1.16330 1.17842 1.18959 1.19495 1.19949 1.20650 1.23678 1.26785 1.29152 1.30244 1.33904 1.34781 1.36190 1.38490 1.45344 1.49150 1.51492 1.52674 1.53989 1.57304 1.66474 1.68050 1.74710 22.29098 22.33955 22.38667 22.41422 22.50037 22.54312 22.55448 22.55614 22.56415 22.58070 22.60980 22.63235 22.64825 22.67319 22.68651 22.69386 22.70887 22.73693 22.78219 22.79570 22.80346 31.47839 31.51083 31.52392 31.59040 31.60746 41.54134 41.55465 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.1194 0.5477 -0.6460 3.2323 -160.3660 -147.7726 -147.5043 -9.9462 -0.3399 10.8932 -8.4850 4.1084 4.3767 -9.9462 -0.3399 10.8932 35.0022 -39.2725 -44.6964 -19.5543 31.5248 40.8114 13.5338 -29.8572 -65.2503 -31.4913 -12279.7739 -3553.2500 -1478.1231 -576.6049 -223.3545 211.5850 186.9130 58.8212 29.1880 -2873.3436 -2370.0638 -774.2967 53.0528 70.4733 29.5383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:28,27,24,25,19,21,20,22,12,14,13,15,17,9,10,11,23,16,8,18,26,5,7,3,4,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.2,27.1/rA:51OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s4s7s16;s12;s13;s14;s15;s4s6s17;s19s21;s20s22;s1s2s6;s1;s27;s8;s3;s12;s13;s14;s15;s17;s19;s20;s21;s22;s24;s25;s5;s5;s6;s7;s7;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466687 0.0888421 0.0738996 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= 309 309 309 310 310 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 18318 LenP2D= 55150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1236.14437799547 -1236.17430192253 -0.029923927069 -1236.48541483256 -0.311112910024 -1236.44838745620 0.037027376357 -1236.63260852393 -0.184221067729 -1236.64824833922 -0.015639815294 -1236.64899483539 -0.000746496168 -1236.64931732659 -0.000322491193 -1236.64934644158 -0.000029114994 -1236.64940720204 -0.000060760462 -1236.64941795467 -0.000010752625 -1236.64941274793 0.000005206738 -1236.64941962626 -0.000006878336 -1236.64941984228 -0.000000216016 -1236.64941984877 -0.000000006492 -1236.64941984895 -0.000000000180 -1236.64941984900 -0.000000000050 -1236.64941984900 0.000000000006 -1236.64941985 18 1.231455683416e+03 -7.803670896739e+03 2.875001848223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. 1.22726221e+00 2.15480447e-01 -2.54143617e-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 51 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009844776 0.009828771 0.012977474 -0.036010221 -0.042542605 -0.041397163 0.006055363 0.009175397 0.002710595 0.004469691 0.000207031 0.002601147 -0.006263160 0.000363600 0.002156548 -0.000397484 -0.011197700 -0.005185505 0.000437032 0.008132105 -0.001563559 -0.011044554 -0.010884603 0.001341770 -0.011218733 0.003635807 0.004696834 -0.003113057 -0.004242717 0.006927410 0.002076959 -0.006047567 -0.004464209 -0.001330962 0.001248399 -0.007679658 -0.001744986 -0.006367415 -0.004592042 -0.002016497 -0.000840983 0.004266607 0.000495018 0.000905320 0.003106423 0.002544148 0.009451916 0.005143279 0.000269015 0.000120995 0.000821040 -0.011709833 0.003317969 0.005742374 0.006359555 -0.000708563 -0.007872966 -0.001603010 -0.000567944 -0.009640105 0.002341437 -0.003096368 0.010175612 0.002604696 0.008951333 0.005126212 -0.007931648 -0.003787775 -0.003549050 0.010211826 -0.002595853 0.002462655 -0.000309275 0.009125681 -0.005727613 0.048570726 0.036598298 0.034371634 0.000290644 0.000914569 0.010161633 -0.004020584 0.002030764 -0.010508734 0.008384071 -0.003599897 -0.008392012 -0.006224480 -0.004168518 0.000366517 -0.000901628 0.002269060 -0.002877434 -0.001157110 -0.003922204 0.000848735 -0.004237026 0.000415971 0.002612727 0.001140797 -0.000745016 0.005547426 0.000756768 0.006999072 0.002618133 0.003333324 0.000056433 -0.003198278 -0.001233970 0.000086430 -0.004572322 0.001438584 -0.001201245 0.004322896 0.000980205 0.004461746 0.002097628 0.004657827 -0.000970943 0.001166826 -0.000340607 0.004506088 -0.002765737 0.004738498 -0.000625893 -0.014221151 0.004789105 -0.009891879 0.006776109 -0.005672202 -0.003473570 -0.002661744 0.009279478 -0.009078628 -0.007185062 -0.003295073 0.003756076 0.005567198 -0.007669707 -0.000857337 -0.002733247 -0.002877630 0.001541496 -0.000265906 -0.006259070 0.001502828 0.001642587 0.002681827 0.004161207 0.002741374 -0.000168863 -0.002349137 -0.000043905 0.048570726 0.009515494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1236.66796002851 -1236.66808329859 -0.000123270073 -1236.66808587291 -0.000002574326 -1236.66823632838 -0.000150455470 -1236.66824418599 -0.000007857606 -1236.66824098356 0.000003202430 -1236.66824541863 -0.000004435075 -1236.66824555748 -0.000000138850 -1236.66824555794 -0.000000000460 -1236.66824555835 -0.000000000405 -1236.66824555836 -0.000000000014 -1236.66824556 11 1.230541412827e+03 -7.762655532466e+03 2.855144504033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. (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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0.067469 0.075880 0.080950 0.085851 0.094657 0.095001 0.097397 0.107943 0.108121 0.109901 0.114583 0.117548 0.125932 0.128894 0.131297 0.131772 0.136850 0.141213 0.144987 0.146920 0.151176 0.154406 0.161058 0.166296 0.169794 0.177300 0.180526 0.191996 0.195673 0.198250 0.202276 0.203555 0.208539 0.213186 0.219732 0.222355 0.228956 0.235549 0.237268 0.247527 0.252747 0.257647 0.262979 0.263746 0.266463 0.270371 0.274203 0.276583 0.279316 0.285483 0.290479 0.292884 0.294336 0.305272 0.312859 0.314414 0.321430 0.327055 0.329844 0.332566 0.339582 0.341527 0.342536 0.346873 0.352100 0.356574 0.362292 0.364518 0.367009 0.368608 0.375057 0.383407 0.384793 0.388331 0.390908 0.398121 0.401413 0.403114 0.407929 0.416394 0.418551 0.422827 0.425918 0.427319 0.431190 0.435228 0.440124 0.445629 0.448352 0.455400 0.460447 0.476189 0.480619 0.491291 0.498638 0.501389 0.506988 0.512229 0.529938 0.533542 0.550929 0.551497 0.561345 0.567549 0.578697 0.583465 0.592250 0.602210 0.606921 0.611093 0.613707 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29.117167 22.044059 22.044964 22.046196 22.049235 22.045176 15.959397 15.956873 15.956404 15.957651 15.955806 15.959929 15.954389 15.955541 15.954329 15.955629 15.955837 15.954939 15.955882 15.954440 15.955803 15.955693 15.956259 15.954654 15.954424 15.953209 15.956935 2.407340 2.778053 1.874596 1.845029 1.933016 1.883820 1.895470 1.621640 1.503633 1.619255 1.654149 1.623831 1.628964 1.641669 1.620740 1.762186 1.626641 1.704181 1.615001 1.480518 1.516222 1.469130 1.525806 1.517630 1.568266 1.439219 1.417426 1.227277 1.395419 1.217264 1.266216 1.533740 1.370004 1.386724 1.585887 1.389737 1.379653 1.471826 1.438693 1.394088 1.479469 1.481883 1.198696 1.242860 1.501618 1.701560 1.359401 1.503432 1.369474 1.516874 1.324725 1.050283 1.069249 1.405379 1.386952 1.353907 1.402952 1.386974 1.472522 1.625317 1.530608 1.172604 2.297367 1.177475 1.719148 1.366782 1.231638 2.111547 1.849015 2.028062 1.625881 1.559672 1.407518 1.397006 1.408466 1.451706 1.904190 1.775137 2.263047 1.312974 2.143527 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2.459441 3.129098 1.999715 2.386718 2.214946 2.422307 2.150293 2.352259 2.187448 2.333957 2.429806 2.299682 2.500323 2.337931 2.593952 2.438970 2.391271 2.468667 2.591419 2.747858 2.610917 2.629146 2.622497 2.759650 2.789055 2.812180 2.811360 2.752954 2.837028 2.982442 3.022961 3.128689 2.928168 2.905036 2.816639 2.835871 2.743110 2.957501 2.959916 2.850270 2.850696 2.854194 2.825792 2.984227 3.032508 2.878991 2.882536 2.834769 2.845206 2.569799 2.610220 2.830198 2.668177 2.673614 2.618576 2.658307 2.706685 2.739516 2.856578 2.769074 2.673585 2.957917 2.722894 2.870684 3.145874 2.856398 3.018316 3.099538 2.985047 3.011743 3.131847 3.206491 3.657162 3.458263 3.999678 4.070996 5.047185 5.252920 57.408737 57.407833 57.405860 57.396280 57.406620 57.411400 57.406187 57.407877 57.406841 57.406782 57.404435 57.380453 57.402124 57.396994 57.396832 57.397549 57.390534 57.397731 57.386976 57.381798 57.384076 80.071550 80.070780 80.072569 80.070090 80.071437 105.847733 105.844208 1.230541412827D+03 PT10616.500S Fri Mar 2 06:43:35 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13233 0.85938 0.94454 0.88231 1.05302 1.18622 1.20542 0.25828 0.38363 0.40617 1.13244 0.85922 0.97559 0.82177 1.20339 1.11844 1.09626 0.31674 0.33256 0.32872 1.15908 0.83113 0.80922 0.76722 0.95984 1.01987 1.14295 0.13821 0.23107 0.39211 1.15964 0.83042 0.87562 0.74855 1.12490 0.90783 0.92582 0.27896 -0.00848 0.21382 1.15935 0.83099 0.84037 0.78803 1.14824 0.97673 0.95084 0.50472 0.24414 0.17993 1.15911 0.83116 0.81939 0.75190 0.95138 1.04962 1.12515 0.12877 0.27406 0.37873 1.15921 0.83114 0.83054 0.77379 0.99192 1.05555 1.06778 0.21668 0.34031 0.35328 1.17431 0.81391 0.72042 0.73372 0.88547 0.82276 0.90440 0.07839 0.05921 0.17172 1.17436 0.81381 0.75262 0.40308 0.89441 0.78485 0.92250 -0.20012 0.19368 -0.21220 1.17438 0.81385 0.75582 0.39141 0.78093 0.90551 0.91236 0.18883 -0.16435 -0.22801 1.17442 0.81397 0.77059 0.28377 0.85249 0.91058 0.80773 -0.08547 -0.08543 0.11479 1.17434 0.81397 0.75199 0.54009 0.91820 0.77929 0.93682 0.01839 0.22026 0.23437 1.17434 0.81400 0.75068 0.54545 0.77510 0.94509 0.91441 0.22444 0.16289 0.10398 1.17436 0.81398 0.75283 0.54769 0.93171 0.77494 0.92234 0.14465 0.22740 0.17244 1.17434 0.81401 0.75038 0.54238 0.78043 0.92230 0.93297 0.22987 0.02641 0.22913 1.17417 0.81409 0.73450 0.39390 0.86002 0.86570 0.90010 0.05841 0.09435 0.24249 1.17414 0.81411 0.73312 0.53420 0.89428 0.91626 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0.88500 0.05539 0.20365 0.31178 1.17442 0.81400 0.77590 0.26611 0.91956 0.83329 0.79185 0.21341 -0.05058 0.15555 1.17442 0.81413 0.75517 0.52566 0.92371 0.79682 0.88321 0.08654 0.18038 0.08993 1.17442 0.81412 0.75453 0.53110 0.76502 0.91198 0.92600 0.24216 -0.04211 0.15958 1.17442 0.81414 0.75484 0.52540 0.90866 0.80333 0.89220 -0.01736 0.22183 0.15498 1.17442 0.81414 0.75466 0.53055 0.76569 0.93110 0.90718 0.23305 0.11519 0.00729 1.17438 0.81409 0.77247 0.26216 0.89711 0.84839 0.80730 0.10593 -0.05643 0.14687 1.17443 0.81416 0.75554 0.53793 0.93061 0.79723 0.87278 0.12991 0.18827 0.03962 1.17442 0.81416 0.75474 0.53990 0.76678 0.93090 0.90433 0.22872 0.10278 0.02800 1.17452 0.81432 0.79946 0.15102 0.86238 0.81366 0.78764 0.10799 0.08763 0.14568 1.17444 0.81422 0.75009 0.59744 0.67388 0.97322 0.92709 0.05693 0.15551 0.13021 1.17424 0.81440 0.72841 0.67041 0.91099 0.92295 0.88137 0.19476 0.21692 0.14892 0.51160 0.26510 0.48098 0.17992 0.51418 0.22944 0.51358 0.21941 0.51580 0.24359 0.51578 0.24713 0.51410 0.24623 0.51588 0.25702 0.51608 0.25777 0.51599 0.25631 0.51619 0.25896 0.51577 0.25423 0.51587 0.25622 0.49477 0.20667 0.49447 0.20939 0.49053 0.17432 0.49460 0.20935 0.48679 0.18200 0.51669 0.26649 0.51014 0.25584 0.50759 0.28204 0.50907 0.26900 0.50813 0.24103 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 51 O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.330240 -0.224082 -0.450455 -0.040113 -0.716532 -0.447072 -0.645719 -0.322038 0.402656 0.433103 0.436522 -0.374934 -0.398243 -0.419875 -0.399669 -0.094432 -0.522726 0.106498 -0.229961 -0.236790 -0.232427 -0.233270 0.227740 -0.240471 -0.244742 0.255691 -0.253031 -0.663361 0.223301 0.339091 0.256382 0.267014 0.240614 0.237092 0.239676 0.227104 0.226148 0.227703 0.224846 0.230000 0.227909 0.298559 0.296139 0.335148 0.296053 0.331214 0.216818 0.234023 0.210375 0.221923 0.250839 0.00000 1.60049579e+00 -2.48419872e-01 -2.23279305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0681 -0.6314 -0.5675 4.1557 -164.3087 -137.3111 -153.5326 -13.6138 -0.0213 6.6115 -12.5913 14.4064 -1.8151 -13.6138 -0.0213 6.6115 58.2458 -101.6134 -40.8475 -11.8880 44.7835 22.9965 14.3531 -19.2154 -53.7795 -32.1195 -12598.7094 -3560.3474 -1306.7248 -596.6577 -136.1137 356.7126 248.3936 31.6892 55.8399 -2929.6690 -2433.9118 -833.8181 56.8834 78.4006 1.0035 0 -1236.6682456 9.757E-9 2.208E-5 -9.3612977,10.7107933,-1.3494955,-10.1215431,-0.015851,4.9154843 C01 [X(C21H23N5O2)] 1.6004958 -0.2484199 -0.2232793 @ -0.000027318 0.000024426 -0.000056016 0.000035315 0.000027670 0.000006542 -0.000062400 -0.000048979 0.000091168 -0.000001090 -0.000005734 0.000007381 -0.000013935 -0.000012362 0.000016053 0.000048625 -0.000005051 -0.000024583 -0.000006096 0.000046002 -0.000045333 0.000025121 -0.000008093 -0.000043838 -0.000029245 -0.000007129 0.000074472 -0.000010260 0.000017452 -0.000014742 0.000048391 -0.000004624 -0.000048036 0.000002463 -0.000008287 -0.000022706 0.000004485 -0.000018058 0.000028871 0.000010157 0.000008983 -0.000004653 0.000002340 0.000015793 -0.000001939 -0.000007576 0.000010151 0.000010489 0.000012748 0.000010633 -0.000007376 0.000012564 0.000043159 -0.000040618 -0.000000782 0.000010021 -0.000013071 -0.000001872 0.000023503 -0.000007651 0.000006386 -0.000008503 0.000001456 0.000003434 -0.000001345 0.000013290 -0.000017982 -0.000064018 0.000043348 -0.000001112 -0.000002308 0.000006540 -0.000003308 -0.000003405 -0.000006783 -0.000061678 -0.000059153 -0.000003397 -0.000000753 0.000032058 0.000034447 0.000019630 -0.000016038 0.000013520 0.000001666 -0.000018089 -0.000025577 0.000011147 0.000017810 -0.000017287 0.000003440 0.000014545 0.000001780 -0.000006083 0.000007060 -0.000002444 -0.000004637 -0.000003781 -0.000002046 0.000001203 -0.000003852 0.000005397 -0.000002729 0.000010683 -0.000009364 0.000000843 -0.000000527 0.000001263 -0.000000529 0.000002840 -0.000000062 -0.000000294 -0.000002307 0.000001478 -0.000001320 0.000003187 0.000004666 0.000002420 -0.000001034 0.000002385 0.000000193 0.000004857 0.000003033 0.000007364 0.000003285 -0.000013437 0.000005047 0.000005361 -0.000007678 -0.000011941 -0.000007870 0.000006920 0.000016132 -0.000019585 0.000028162 -0.000000321 -0.000002068 0.000014085 -0.000026070 -0.000003049 0.000022386 0.000005259 0.000001258 -0.000006010 0.000007877 -0.000011566 0.000011224 -0.000000535 0.000002628 -0.000008072 0.000005615 0.000003451 -0.000017638 354.2569999999997 AuxInfo=1/0/N:28,27,24,25,19,21,20,22,12,14,13,15,17,9,10,11,23,16,8,18,26,5,7,3,4,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.2,27.1/rA:51OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s4s7s16;s12;s13;s14;s15;s4s6s17;s19s21;s20s22;s1s2s6;s1;s27;s8;s3;s12;s13;s14;s15;s17;s19;s20;s21;s22;s24;s25;s5;s5;s6;s7;s7;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000267741 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H23N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2569999999997 0 1 AuxInfo=1/0/N:28,27,24,25,19,21,20,22,12,14,13,15,17,9,10,11,23,16,8,18,26,5,7,3,4,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.2,27.1/rA:51OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s4s7s16;s12;s13;s14;s15;s4s6s17;s19s21;s20s22;s1s2s6;s1;s27;s8;s3;s12;s13;s14;s15;s17;s19;s20;s21;s22;s24;s25;s5;s5;s6;s7;s7;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22218.inp" -scrdir="/scratch/" chk=000267741-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 000267741 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000105 0.000029 0.059801 0.019540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.812594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2440.3013406954 326 764 326 100 100 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 51 51 51 1.00e+00 60 F C21H23N5O2 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 0 354.2569999999997 AuxInfo=1/0/N:28,27,24,25,19,21,20,22,12,14,13,15,17,9,10,11,23,16,8,18,26,5,7,3,4,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.2,27.1/rA:51OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s4s7s16;s12;s13;s14;s15;s4s6s17;s19s21;s20s22;s1s2s6;s1;s27;s8;s3;s12;s13;s14;s15;s17;s19;s20;s21;s22;s24;s25;s5;s5;s6;s7;s7;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466687 0.0888421 0.0738996 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= 23005 NPrTT= 118027 LenC2= 18318 LenP2D= 55150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1236.17517816447 -1236.14541992860 0.029758235871 -1236.45589361503 -0.310473686430 -1236.50439674475 -0.048503129719 -1236.66036359934 -0.155966854593 -1236.66661930871 -0.006255709374 -1236.66785835155 -0.001239042840 -1236.66807347459 -0.000215123041 -1236.66808949320 -0.000016018605 -1236.66826235600 -0.000172862797 -1236.66827326291 -0.000010906917 -1236.66826764131 0.000005621597 -1236.66827440838 -0.000006767062 -1236.66827460616 -0.000000197784 -1236.66827461034 -0.000000004179 -1236.66827461064 -0.000000000299 -1236.66827461065 -0.000000000016 -1236.66827461071 -0.000000000057 -1236.66827461 18 1.230541237681e+03 -7.762655133069e+03 2.855144280082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.11D+02 1.01D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.79D+02 2.10D+00. 153 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.30D-01 5.04D-02. 153 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 4.64D-04 1.12D-03. 110 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 7.62D-08 2.39D-05. 16 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.04D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.03D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 741 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.403 11.205 284.860 7.575 -2.633 209.073 565.242 -7.214 516.191 13.545 -18.876 411.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9140.100S Fri Mar 2 07:21:48 2018 -18.78085 -18.73301 -14.02883 -14.00523 -13.99627 -13.99342 -13.96513 -10.03197 -9.96853 -9.96226 -9.95209 -9.94392 -9.94118 -9.92206 -9.91689 -9.91408 -9.91237 -9.91200 -9.91163 -9.91128 -9.90875 -9.90747 -9.90639 -9.90609 -9.90542 -9.90173 -9.88612 -9.88054 -0.98841 -0.90944 -0.88486 -0.85993 -0.84764 -0.80593 -0.79307 -0.78129 -0.77466 -0.72055 -0.69032 -0.68172 -0.67959 -0.67471 -0.67322 -0.65374 -0.61749 -0.59340 -0.56423 -0.55397 -0.55340 -0.54537 -0.54146 -0.52645 -0.50778 -0.50151 -0.48183 -0.46860 -0.46411 -0.46153 -0.45597 -0.44619 -0.43573 -0.42191 -0.41689 -0.41213 -0.40483 -0.39966 -0.39726 -0.39609 -0.38670 -0.38198 -0.37870 -0.37438 -0.37070 -0.36843 -0.36619 -0.35906 -0.34398 -0.34010 -0.33229 -0.32823 -0.32156 -0.31525 -0.31431 -0.30468 -0.30194 -0.29880 -0.28933 -0.28313 -0.28013 -0.23484 -0.23246 -0.23212 -0.22702 -0.22541 -0.21766 -0.21043 -0.20846 -0.17992 -0.17384 -0.16582 -0.04883 -0.04593 -0.03984 -0.03355 -0.02822 -0.00433 0.02589 0.04403 0.06747 0.07588 0.08095 0.08585 0.09465 0.09499 0.09740 0.10794 0.10812 0.10990 0.11458 0.11755 0.12593 0.12889 0.13129 0.13177 0.13685 0.14121 0.14498 0.14692 0.15118 0.15441 0.16106 0.16629 0.16980 0.17730 0.18052 0.19199 0.19567 0.19825 0.20228 0.20356 0.20854 0.21319 0.21973 0.22236 0.22896 0.23555 0.23728 0.24751 0.25275 0.25764 0.26297 0.26375 0.26644 0.27036 0.27419 0.27657 0.27931 0.28549 0.29048 0.29289 0.29432 0.30526 0.31285 0.31441 0.32142 0.32706 0.32985 0.33255 0.33958 0.34153 0.34254 0.34687 0.35211 0.35657 0.36228 0.36452 0.36700 0.36860 0.37505 0.38340 0.38477 0.38834 0.39089 0.39812 0.40141 0.40313 0.40792 0.41639 0.41855 0.42283 0.42591 0.42732 0.43119 0.43521 0.44013 0.44562 0.44835 0.45540 0.46045 0.47618 0.48062 0.49128 0.49864 0.50139 0.50698 0.51223 0.52993 0.53354 0.55092 0.55148 0.56135 0.56755 0.57869 0.58347 0.59224 0.60221 0.60692 0.61110 0.61371 0.61693 0.62349 0.62769 0.63902 0.64602 0.65023 0.65878 0.67071 0.68430 0.69050 0.69547 0.70632 0.71224 0.73248 0.75052 0.75537 0.75721 0.76395 0.78293 0.79625 0.81131 0.81939 0.82871 0.84192 0.85394 0.86822 0.88302 0.88839 0.89785 0.90610 0.91483 0.91845 0.92087 0.93621 0.94221 0.94699 0.95441 0.95867 0.96224 0.96707 0.99969 1.01158 1.01501 1.01931 1.03830 1.04875 1.05024 1.07455 1.08264 1.08641 1.09125 1.10164 1.10784 1.12304 1.13062 1.13329 1.16936 1.17957 1.18887 1.19364 1.20718 1.22337 1.24088 1.26058 1.28818 1.30079 1.33691 1.34454 1.36194 1.38279 1.44233 1.48528 1.50004 1.51985 1.53478 1.57768 1.65562 1.68786 1.73471 22.29242 22.34028 22.38470 22.40284 22.50234 22.54130 22.54963 22.55327 22.56005 22.57277 22.60885 22.62585 22.64013 22.65976 22.67551 22.68472 22.70446 22.72854 22.77389 22.77812 22.78305 31.47754 31.51264 31.52402 31.59293 31.60542 41.53093 41.55482 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 51 O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.330229 -0.224090 -0.450393 -0.040153 -0.716544 -0.447068 -0.645756 -0.322244 0.402622 0.433041 0.436526 -0.374833 -0.398209 -0.419850 -0.399580 -0.094436 -0.522681 0.106623 -0.229993 -0.236784 -0.232445 -0.233274 0.227617 -0.240439 -0.244739 0.255746 -0.253058 -0.663346 0.223329 0.339095 0.256387 0.267016 0.240598 0.237067 0.239671 0.227111 0.226151 0.227711 0.224853 0.229987 0.227908 0.298564 0.296133 0.335141 0.296051 0.331213 0.216820 0.234036 0.210370 0.221919 0.250837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.330229 -0.224090 -0.111298 -0.040153 -0.121847 -0.111926 -0.018492 -0.098915 0.402622 0.433041 0.436526 -0.118446 -0.131194 -0.179251 -0.162513 -0.094436 -0.283009 0.106623 -0.002882 -0.010633 -0.004734 -0.008421 0.227617 -0.010452 -0.016830 0.255746 0.197798 0.019781 0.00000 -1.61048674e+00 -1.82585416e-01 2.16195715e-01 3.56403133e+02 1.12046468e+01 2.84860326e+02 7.57451680e+00 -2.63300421e+00 2.09073012e+02 -4.2214 -2.5124 -0.0006 -0.0002 0.0006 4.8715 14.6261 24.6891 26.8085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4627 24.5703 26.7570 29.3717 37.5900 42.4422 44.8516 58.7541 64.8863 88.8305 91.6258 121.4436 130.4715 167.5465 199.9679 203.4522 209.2503 224.8272 230.7327 235.5800 259.0449 274.0611 287.2464 295.0679 301.9542 324.6990 335.3649 386.7099 402.8355 404.7170 418.8162 431.1837 452.4523 470.0426 499.2292 526.9526 538.3546 548.5813 588.4897 602.0514 613.0655 616.4128 619.7811 641.9888 647.7290 662.2787 667.4719 675.5270 703.3187 704.6804 708.2601 719.3797 732.2614 748.6681 773.2381 776.5942 795.7837 803.6431 833.1248 857.4389 861.0806 861.9392 866.0954 909.2848 929.0185 936.6791 969.1136 980.9554 983.6259 990.7206 991.1696 998.1190 1000.2086 1022.6450 1026.7089 1031.8695 1039.2330 1080.1897 1081.0009 1084.0280 1095.0088 1115.6862 1141.2023 1151.4849 1159.1374 1171.0497 1172.3354 1181.6457 1187.5238 1191.1436 1210.8558 1214.8389 1233.0163 1262.1929 1282.9796 1298.1719 1324.7468 1340.2295 1348.9750 1357.2657 1382.1876 1388.2540 1388.5956 1394.1973 1409.6773 1437.4129 1441.2230 1444.9013 1456.5866 1461.2824 1480.5096 1481.5526 1484.3390 1492.0720 1529.7997 1576.9945 1585.2218 1592.5936 1595.8887 1600.9569 1610.7899 1614.0472 1624.4014 1700.4416 2920.5074 2988.9641 3022.7897 3083.9779 3086.0904 3112.2762 3112.6001 3117.7836 3125.3829 3126.3301 3137.8936 3138.5387 3149.0457 3149.8324 3150.9938 3163.3222 3164.0441 3466.1867 3473.1563 3553.6820 3554.6678 3586.8146 3713.0128 5.2928 4.4950 3.8812 5.4887 4.2302 4.8880 4.2590 5.0252 4.3952 4.2607 3.9934 4.9127 4.6301 3.0657 1.5788 1.4231 3.3998 4.6602 4.1307 3.4383 3.3431 4.9265 4.5603 4.1126 3.7407 3.6657 4.9756 1.1553 2.8165 2.8399 3.3244 1.1454 4.5215 3.7525 4.6306 1.0830 6.5185 4.3887 4.4737 2.1152 5.0161 6.1497 5.1026 4.9862 1.4550 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