Gaussian 09 GINC-KIMIK2030 CBGUSER 000242176 EM64L-G09RevD.01 17-Jan-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 272.21939999999984 0 1 AuxInfo=1/0/N:13,14,22,21,11,12,7,8,20,19,9,10,5,6,18,17,16,15,4,3,2,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46NNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s2;s2;s9;s10;s11;s12s13;s1s3;s2s4s15;s3;s4s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21448.inp" -scrdir="/scratch/" chk=000242176.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 000242176 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 19 19 20 20 21 21 22 5 6 15 9 10 16 15 17 16 18 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 33 34 13 35 36 14 37 38 14 39 40 41 42 16 18 19 20 21 43 22 44 22 45 46 1.5032 1.5045 1.4108 1.5074 1.5018 1.4452 1.3437 1.3907 1.3281 1.3941 1.5382 1.1082 1.1174 1.537 1.1089 1.1125 1.5375 1.1046 1.1021 1.1047 1.1021 1.5356 1.1104 1.1141 1.5361 1.1137 1.1126 1.5331 1.1082 1.1153 1.533 1.1078 1.1078 1.5354 1.1084 1.1084 1.108 1.1083 1.4899 1.4251 1.428 1.4264 1.3749 1.0899 1.3753 1.0902 1.4243 1.0898 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 5 5 6 9 9 10 15 16 1 1 1 7 7 23 1 1 1 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 2 2 2 11 11 31 2 2 2 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 14 14 39 12 12 12 13 13 41 1 1 3 2 2 4 3 3 18 4 4 17 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 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 6 15 15 10 16 16 17 18 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 3 16 16 4 15 15 18 19 19 17 20 20 21 43 43 22 44 44 22 45 45 21 46 46 109.3346 117.8307 117.3633 113.3254 110.7682 113.2016 119.0825 119.1908 106.9733 112.3675 107.3112 111.8643 111.6699 106.626 106.0547 107.4793 112.4981 112.6632 111.0833 107.0955 106.0305 110.7763 111.3883 110.6834 111.5451 106.4916 105.728 110.7875 111.4011 110.6647 111.7214 106.6136 109.6769 111.6165 108.8969 110.9454 108.8874 106.7209 110.5576 107.5216 112.3124 109.4727 110.5634 106.245 114.8403 108.7253 108.5688 108.9 110.0468 105.3252 112.862 109.9973 108.2186 110.2766 109.4354 105.7831 115.3939 109.3313 108.3776 108.4595 109.2409 105.5933 114.1679 109.3106 109.5388 108.6634 109.4552 105.3273 118.3515 121.5724 119.7823 120.0104 119.1042 120.8642 120.7484 119.7303 119.5081 120.2431 119.8936 119.849 119.3808 118.5168 122.1022 119.3709 118.5784 122.0504 121.0585 120.3993 118.5422 120.8308 120.5253 118.644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 6 6 6 15 15 15 5 5 5 15 15 15 5 5 6 6 10 10 10 16 16 16 9 9 9 16 16 16 9 9 10 10 17 17 15 15 18 18 16 16 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 1 1 3 3 3 3 19 19 3 3 18 18 4 4 17 17 17 17 43 43 18 18 44 44 19 19 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 15 15 17 17 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 3 16 3 16 11 31 32 11 31 32 12 33 34 12 33 34 4 15 4 15 1 16 18 19 2 15 17 20 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 42 2 4 2 4 4 20 4 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 0.2524 -122.8851 120.2209 137.6483 14.5109 -102.3831 -14.9125 -135.6418 106.7121 -152.5322 86.7385 -30.9076 -136.7808 49.4602 -2.7713 -176.5303 81.4491 -41.9227 -159.4874 -150.0616 86.5667 -30.9981 -64.4203 176.1238 59.5941 168.3544 48.8985 -67.6313 -101.9517 79.7116 26.6045 -151.7322 -174.9179 -1.0439 -1.6333 179.6969 -179.0057 -0.6987 -1.9893 179.3909 14.5004 -105.6359 136.0264 137.9493 17.813 -100.5247 -102.632 137.2316 18.8939 23.6287 -96.3091 145.1849 140.9428 21.005 -97.501 -98.8984 141.1638 22.6578 -23.4659 96.5524 -144.8152 96.731 -143.2507 -24.6183 -144.8911 -24.8728 93.7596 -90.1822 147.5548 33.4588 33.5834 -88.6796 157.2244 150.7485 28.4854 -85.6106 78.0996 -45.5195 -160.6388 -163.6288 72.7522 -42.3671 -46.9135 -170.5326 74.3481 38.7484 -83.7972 161.575 160.917 38.3714 -76.2565 -84.1026 153.3517 38.7239 -88.5426 149.5261 34.5932 34.922 -87.0094 158.0577 150.8886 28.9572 -85.9756 37.7413 160.0275 -85.4399 160.7503 -76.9635 37.5692 -84.6254 37.6608 152.1935 -5.7044 175.9735 -179.3757 2.3021 3.2612 -178.1184 -178.0661 0.5543 178.2899 -1.5806 -0.3965 179.733 178.2491 -1.5768 -0.3761 179.7979 0.0626 -179.9334 179.9282 -0.0678 0.0403 -179.9248 179.86 -0.1051 0.1188 -179.9155 -179.8851 0.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14432 LenP2D= 45538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.06D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00328 0.00369 0.00544 0.00688 0.00787 0.00942 0.01063 0.01443 0.01545 0.01752 0.01771 0.01856 0.01958 0.01966 0.02002 0.02080 0.02087 0.02103 0.02156 0.02248 0.02301 0.02348 0.02536 0.02976 0.03198 0.03442 0.03635 0.03834 0.04352 0.04441 0.04570 0.04656 0.04702 0.04770 0.04960 0.05153 0.05353 0.05500 0.05718 0.05886 0.05962 0.06010 0.06202 0.06685 0.06715 0.07278 0.08006 0.08107 0.08252 0.08536 0.08614 0.08661 0.08720 0.08745 0.08826 0.09565 0.09722 0.09862 0.11105 0.12474 0.12561 0.12942 0.14708 0.15842 0.15995 0.15995 0.16000 0.16760 0.20079 0.20388 0.20722 0.21645 0.21803 0.21975 0.22000 0.22508 0.24446 0.24731 0.24925 0.25512 0.26414 0.27340 0.27385 0.27530 0.27880 0.28257 0.28493 0.28705 0.29288 0.30567 0.30952 0.31345 0.31466 0.31882 0.32060 0.32117 0.32204 0.32300 0.32379 0.32497 0.32627 0.32700 0.32765 0.32776 0.32776 0.32797 0.32812 0.32833 0.32882 0.32968 0.33142 0.33206 0.33439 0.33457 0.34787 0.34820 0.34840 0.34936 0.37688 0.38787 0.39309 0.40862 0.41550 0.44152 0.45211 0.46291 0.48035 0.48151 0.55715 0.57954 0.62517 RFO step: Lambda=-4.29800877D-07. 1 2 3 0.00164752 0.00000220 0.00000000 0.00000250 0.00000231 0.00000231 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 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1.95279 1.92481 1.97442 1.88700 1.99195 1.90630 1.87201 1.91543 1.91345 1.85973 2.01969 1.85869 1.91704 1.91864 1.89881 1.84271 2.01846 1.89523 1.88247 1.88986 1.91433 1.85692 2.00003 1.92974 1.84201 1.93696 1.89187 1.85459 1.99734 1.91307 1.88320 1.90004 1.91209 1.85263 2.00253 1.91532 1.88158 1.89528 1.91669 1.84612 2.03223 2.15476 2.09615 2.05481 2.13928 2.08909 2.09831 2.09900 2.08398 2.09265 2.09877 2.08903 2.09420 2.06340 2.12532 2.09383 2.06395 2.12514 2.10377 2.09245 2.08695 2.10067 2.09440 2.08807 -0.18685 -2.31832 1.87417 2.45641 0.32494 -1.76577 -0.25240 -2.39258 1.83919 -2.93026 1.21274 -0.83866 -2.57471 0.55593 0.03478 -3.11777 1.20368 -0.94738 -2.95637 -2.65926 1.47286 -0.53612 -0.90984 -3.04779 1.24804 2.93785 0.79990 -1.18745 -2.25197 0.89089 0.18324 -2.95709 2.96717 -0.16386 -0.05630 -3.13138 3.01643 -0.12639 -0.09266 3.12854 0.54782 -1.49877 2.67852 2.65070 0.60411 -1.50178 -1.52337 2.71322 0.60733 0.58664 -1.46769 2.70886 2.68210 0.62776 -1.47887 -1.47785 2.75100 0.64437 -0.70398 1.35612 -2.81138 1.34747 -2.87562 -0.75993 -2.81844 -0.75835 1.35733 -1.56140 2.59403 0.58847 0.58471 -1.54305 2.73458 2.62167 0.49391 -1.51165 1.27512 -0.92958 -2.92803 -2.90221 1.17628 -0.82217 -0.89227 -3.09696 1.18777 0.77155 -1.36842 2.90463 2.90217 0.76220 -1.24793 -1.36145 2.78176 0.77163 -1.49297 2.65104 0.64832 0.70798 -1.43119 2.84927 2.73835 0.59918 -1.40354 0.56487 2.71482 -1.55738 2.71190 -1.42134 0.58964 -1.55239 0.59756 2.60854 0.27493 -2.86538 -2.87800 0.26487 0.19329 -3.02746 -3.01424 0.04819 3.04178 -0.07569 -0.03384 3.13187 3.03147 -0.08605 -0.03068 3.13498 0.00202 -3.13202 3.11861 -0.01543 -0.00128 -3.13347 3.11537 -0.01682 0.01599 -3.13497 -3.13314 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.008945 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.408233e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 19 19 20 20 21 21 22 5 6 15 9 10 16 15 17 16 18 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 33 34 13 35 36 14 37 38 14 39 40 41 42 16 18 19 20 21 43 22 44 22 45 46 1.4956 1.4939 1.3933 1.4971 1.4905 1.42 1.3525 1.3883 1.3456 1.3903 1.5475 1.1024 1.105 1.5429 1.1034 1.1074 1.549 1.1059 1.1034 1.1063 1.1029 1.5486 1.1145 1.1025 1.5448 1.1029 1.1133 1.5492 1.1083 1.1057 1.55 1.1075 1.1082 1.5529 1.1082 1.1082 1.1074 1.109 1.483 1.4434 1.4263 1.4251 1.4022 1.0949 1.4023 1.095 1.4291 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 5 5 6 9 9 10 15 16 1 1 1 7 7 23 1 1 1 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 2 2 2 11 11 31 2 2 2 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 14 14 39 12 12 12 13 13 41 1 1 3 2 2 4 3 3 18 4 4 17 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 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 6 15 15 10 16 16 17 18 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 3 16 16 4 15 15 18 19 19 17 20 20 21 43 43 22 44 44 22 45 45 21 46 46 110.8564 124.511 118.3142 116.2383 116.2706 114.0822 118.7719 119.3571 103.7774 110.9392 110.8541 113.4013 110.0362 107.8405 103.6913 110.3233 109.7592 114.1424 112.0108 106.9024 102.8694 110.3272 112.0124 109.9453 113.3848 108.2384 102.6419 110.7387 111.8968 110.2703 113.1486 108.1102 114.1231 109.2244 107.2559 109.7245 109.6609 106.5564 115.7068 106.4848 109.8444 109.9361 108.79 105.5976 115.613 108.608 107.8604 108.3072 109.6676 106.4005 114.5817 110.5593 105.5553 110.9865 108.3891 106.2654 114.4115 109.6225 107.9168 108.8622 109.5564 106.149 114.7502 109.7405 107.7999 108.5901 109.8124 105.7728 116.4457 123.4554 120.0959 117.7126 122.6004 119.6868 120.2173 120.2666 119.4088 119.8932 120.256 119.6958 119.982 118.2211 121.7816 119.9608 118.2544 121.7699 120.5373 119.9007 119.5607 120.3621 120.0099 119.6259 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 6 6 6 15 15 15 5 5 5 15 15 15 5 5 6 6 10 10 10 16 16 16 9 9 9 16 16 16 9 9 10 10 17 17 15 15 18 18 16 16 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 1 1 3 3 3 3 19 19 3 3 18 18 4 4 17 17 17 17 43 43 18 18 44 44 19 19 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 15 15 17 17 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 3 16 3 16 11 31 32 11 31 32 12 33 34 12 33 34 4 15 4 15 1 16 18 19 2 15 17 20 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 42 2 4 2 4 4 20 4 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 -10.7402 -132.859 107.3528 140.6521 18.5333 -101.2549 -14.4331 -137.0584 105.394 -167.8071 69.5677 -47.9799 -147.5659 31.8119 1.8873 -178.7349 68.9581 -54.2572 -169.3656 -152.3989 84.3858 -30.7226 -52.0922 -174.5793 71.5354 168.3733 45.8862 -67.9991 -129.1003 51.0515 10.4206 -169.4276 170.0113 -9.3887 -3.2292 -179.4411 172.8822 -7.265 -5.2887 179.2494 31.4177 -85.8266 153.5253 151.8859 34.6416 -86.0066 -87.2397 155.5159 34.8678 33.6039 -84.0794 155.2292 153.6655 35.9821 -84.7093 -84.6766 157.64 36.9486 -40.3493 77.6655 -161.1174 77.1654 -164.8197 -43.6026 -161.5252 -43.5104 77.7068 -89.5217 148.5425 33.6132 33.4222 -88.5136 156.5571 150.1376 28.2019 -86.7275 73.0402 -53.2734 -167.7876 -166.3213 67.365 -47.1492 -51.1373 -177.451 68.0348 44.2776 -78.3201 166.491 166.3739 43.7762 -71.4128 -77.8993 159.503 44.314 -85.5659 151.8597 37.1179 40.5264 -82.048 163.2103 156.8636 34.2892 -80.4526 32.3346 155.5275 -89.2582 155.3441 -81.4631 33.7512 -88.9805 34.2124 149.4267 15.6777 -164.1676 -164.9662 15.1885 11.0674 -173.4451 -172.6883 2.7992 174.2747 -4.3276 -1.9677 179.4299 173.6901 -4.9262 -1.7808 179.603 0.1204 -179.4552 178.6716 -0.9039 -0.0745 -179.5449 178.4918 -0.9787 0.9262 -179.6013 -179.4968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21939999999984 AuxInfo=1/0/N:13,14,22,21,11,12,7,8,20,19,9,10,5,6,18,17,16,15,4,3,2,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46NNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s2;s2;s9;s10;s11;s12s13;s1s3;s2s4s15;s3;s4s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934754 0.000000 2.365660 3.752432 0.000000 3.734484 2.402650 2.839171 0.000000 1.503229 2.888366 3.608735 4.374458 0.000000 1.504500 4.437740 2.745413 4.940304 2.453728 0.000000 2.444558 4.424132 4.443278 5.766151 1.538221 2.450943 0.000000 2.429966 5.126537 4.166236 6.104014 2.456844 1.536955 1.537465 0.000000 3.296518 1.507406 4.405707 3.312323 3.422789 4.691714 4.869490 5.353582 0.000000 4.350808 1.501775 4.869712 2.772262 4.081239 5.842043 5.556701 6.455523 2.514022 0.000000 3.898809 2.487793 5.564211 4.716693 3.514424 5.178176 4.737752 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5.662688 3.717857 5.190144 4.809870 5.137950 2.173017 4.253113 1.108305 4.044628 2.169529 3.527885 4.717386 4.481936 6.852151 6.766790 8.166461 8.034371 9.212564 9.157250 4.109832 2.692551 5.332953 6.177359 5.760819 4.801984 4.628425 6.199682 2.708866 2.329506 5.160674 4.753799 0.000000 3.874497 2.612931 5.658116 4.953466 3.012605 5.129846 4.242218 5.064895 2.161296 3.231177 1.105694 2.883988 2.185278 3.005987 4.314074 3.833948 6.474484 6.180266 7.876070 7.393260 8.830612 8.620373 2.947847 2.177825 5.601659 5.932557 4.976769 4.227337 4.890454 6.117009 3.059291 2.676251 3.926271 4.062003 1.772825 0.000000 5.237635 2.805547 6.408624 4.650370 4.476772 6.677958 5.788136 6.857420 3.301261 2.194231 2.849181 1.107493 2.753999 2.204214 5.144939 4.075892 6.795208 6.017470 8.207728 6.899590 8.847771 8.269783 3.817006 4.097518 7.260034 7.219715 6.170069 5.877070 6.946183 7.864171 3.840215 4.230491 2.580307 3.102343 3.888084 2.386032 0.000000 6.349229 3.455217 6.995328 4.643181 5.882684 7.840302 7.290440 8.268054 4.116015 2.129000 4.041143 1.108160 3.510456 2.171212 5.896434 4.543675 7.048841 5.985087 8.384869 6.551755 8.772127 7.952816 5.172695 5.608717 8.330999 8.288434 7.591023 7.513791 8.403051 9.285894 4.237403 5.164701 2.372540 2.500272 5.127083 3.937011 1.772583 0.000000 6.033005 4.102784 7.277770 6.166154 5.717064 7.232642 7.010068 7.422451 3.026835 4.161995 2.186578 3.509784 1.108220 2.180033 6.117540 5.362073 7.849555 7.400460 9.164084 8.413121 9.966731 9.633400 5.797295 4.822990 7.297550 8.133424 7.850839 7.044685 6.978933 8.509193 2.770355 3.772026 5.226732 4.271333 2.400225 3.077298 3.818756 4.329145 0.000000 6.130877 4.247662 7.696437 6.519729 5.397339 7.370099 6.564388 7.294984 3.532289 4.192232 2.164349 3.104677 1.108239 2.189059 6.399140 5.642335 8.347925 7.847640 9.742941 8.891732 10.570589 10.190316 5.305311 4.481393 7.675146 8.233294 7.336725 6.393720 6.926925 8.345322 3.777631 4.319601 5.072251 4.679742 2.553707 2.396356 2.925560 3.877285 1.771876 0.000000 7.044750 4.330895 8.033879 6.084145 6.541197 8.465684 7.928249 8.728625 4.138741 3.497160 3.502908 2.188233 2.175897 1.107430 6.847385 5.668542 8.305453 7.446258 9.663460 8.175987 10.206057 9.535258 6.156251 5.887634 8.775223 9.161831 8.510752 7.974077 8.559286 9.808129 4.001815 5.204840 4.284040 3.624308 4.323097 3.795923 2.691282 2.355929 2.646057 2.358787 0.000000 6.163401 3.375462 6.803070 4.868105 6.028038 7.567980 7.528683 8.096736 3.099419 2.670557 3.104911 2.164061 2.192911 1.108973 5.750617 4.542617 6.976075 6.148621 8.270580 6.873208 8.791444 8.170157 5.757329 5.471952 7.729147 8.237504 8.125005 7.793237 7.952518 9.192922 2.605570 4.150467 3.657832 2.390106 3.947181 3.735662 3.082006 2.619844 2.366358 3.056840 1.767450 0.000000 4.866178 6.214685 2.655351 4.616211 6.237039 4.665756 6.698640 6.149814 6.750553 7.137345 8.175477 8.622548 9.347947 9.302114 4.001732 4.832344 2.170228 3.460532 1.094881 3.945069 2.186792 3.462488 6.416084 6.995047 4.463607 4.048614 6.541037 7.797803 6.796315 6.419414 6.924476 6.151987 6.985014 7.094574 8.455637 8.296119 8.884868 9.212570 9.647551 10.244856 10.372632 8.979580 0.000000 6.175894 4.897384 4.618772 2.656139 6.901149 7.142155 8.070146 8.419986 6.066791 4.624941 7.379478 6.035875 7.867268 6.993933 4.823141 3.995946 3.462521 2.169647 3.945092 1.094958 3.461007 2.186856 6.368470 7.430140 7.385673 6.893638 7.915282 8.971009 9.010819 9.131360 5.989660 6.333823 4.072654 4.229106 8.220994 7.466966 6.633504 6.035599 8.337860 8.762720 7.780169 6.560122 5.039579 0.000000 6.924842 7.466916 4.603059 5.317591 8.176757 7.013936 8.809585 8.493877 8.246957 7.972409 9.743070 9.516365 10.684442 10.297993 5.783734 6.092200 3.443582 3.932227 2.167762 3.443025 1.095906 2.188308 8.097248 8.936796 6.905979 6.372179 8.536549 9.903610 9.181255 8.802652 8.243370 7.906450 7.628164 7.709624 10.215652 9.885962 9.942895 9.854201 10.994203 11.638493 11.280626 9.838968 2.525268 4.362644 0.000000 7.426572 6.965308 5.321078 4.604417 8.435489 7.983932 9.359070 9.411092 7.985744 6.992126 9.427614 8.469399 10.080953 9.352001 6.088940 5.785040 3.936698 3.443015 3.444707 2.168905 2.188868 1.095726 8.073234 9.110013 8.061209 7.486409 9.088413 10.380833 10.086283 9.919737 7.882143 7.985448 6.491333 6.586344 10.127175 9.553655 9.025728 8.544873 10.458293 11.025659 10.196443 8.847278 4.363579 2.526970 2.511426 0.000000 0.3614849 0.2124865 0.1436689 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14393 LenP2D= 45348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.42D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -917.665969121479 -917.702295222442 -0.036326100963 -917.952011692168 -0.249716469726 -917.948165762279 0.003845929889 -918.037946858469 -0.089781096190 -918.048754219644 -0.010807361175 -918.050325872357 -0.001571652713 -918.050507829273 -0.000181956916 -918.050529404580 -0.000021575307 -918.050531639408 -0.000002234828 -918.050783213409 -0.000251574002 -918.050784083740 -0.000000870330 -918.050783904950 0.000000178789 -918.050784154464 -0.000000249514 -918.050784169593 -0.000000015129 -918.050784171518 -0.000000001924 -918.050784171669 -0.000000000151 -918.050784171683 -0.000000000014 -918.050784171692 -0.000000000010 -918.050784172 19 9.137111512399e+02 -5.782971305512e+03 2.126760133159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00009139e+00 -2.95445135e-01 -9.68362393e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012807493 -0.005496575 -0.021286818 0.023011700 0.013589185 0.006463185 0.005080541 -0.002682132 0.004094423 0.005232275 0.005534176 -0.005260300 -0.016027562 0.011900749 0.005306850 0.007282287 0.000740033 0.007315211 -0.002086876 -0.002895976 -0.006828748 -0.004182114 -0.005329927 0.007884473 -0.003872150 -0.014588498 -0.000811214 0.002683880 -0.009043307 -0.006840296 -0.005956164 -0.007027847 0.005341457 0.000531897 0.002547601 -0.006792783 -0.011761273 0.002717116 0.005550866 -0.005761842 0.008962591 -0.000623114 -0.005210538 0.006250602 0.011471313 -0.011303280 -0.012527581 -0.001828519 -0.002427898 -0.012039768 0.001485111 -0.003685884 0.010561488 -0.003259171 -0.015212172 -0.010398951 0.001635719 -0.018348054 0.004103494 -0.001348754 0.015868574 0.008733351 -0.001265957 0.017890849 -0.002182975 0.001189676 0.001309418 -0.001041920 0.004561865 0.006089364 -0.008985210 -0.007886398 0.001634363 -0.002399822 -0.002745443 -0.003024420 0.006890648 0.000280034 0.001865360 0.000590817 -0.000204407 -0.001366689 0.000277523 -0.000342272 -0.000687381 0.001221133 0.000530764 0.001232280 -0.000677214 0.000360916 0.002328363 0.001295205 -0.001523281 -0.000062395 0.002677051 -0.006683359 -0.001036994 -0.000874502 0.005850764 -0.000855464 -0.001252684 0.001057173 -0.001595207 0.000634432 0.000435227 0.001581004 0.007911652 0.004819291 0.001254024 0.000017677 -0.000595638 0.001590653 0.001175997 0.000576555 -0.000368723 0.000414597 0.000296369 -0.000300294 -0.000365345 0.000039619 -0.000779288 0.000111186 0.001336362 0.001502379 -0.000117660 -0.001614553 -0.000364323 -0.003067451 0.000508416 -0.001483191 0.002623874 -0.000589640 0.003829000 -0.001950868 0.000658860 0.003154473 0.003464031 -0.000719833 0.023011700 0.006450822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.069566618500 -918.069621725179 -0.000055106679 -918.069619590244 0.000002134935 -918.069698880266 -0.000079290022 -918.069699409765 -0.000000529498 -918.069699288181 0.000000121584 -918.069699717669 -0.000000429488 -918.069699802211 -0.000000084542 -918.069699804335 -0.000000002124 -918.069699804707 -0.000000000372 -918.069699804810 -0.000000000104 -918.069699804749 0.000000000061 -918.069699805 12 9.133745013793e+02 -5.764667303321e+03 2.117703758383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -14.019978 -14.013398 -13.985221 -13.981909 -9.971253 -9.968177 -9.931190 -9.926426 -9.925284 -9.924172 -9.921474 -9.914067 -9.904668 -9.902330 -9.895715 -9.894701 -9.893797 -9.893393 -9.892905 -9.891486 -9.890791 -9.889981 -0.904267 -0.867202 -0.843656 -0.800776 -0.755290 -0.726224 -0.719146 -0.696473 -0.668649 -0.665236 -0.657764 -0.622096 -0.605951 -0.587904 -0.569474 -0.537593 -0.530624 -0.524475 -0.511206 -0.498395 -0.480651 -0.472401 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15921 0.83098 0.81651 0.74938 1.00103 0.96345 1.09805 0.12593 0.13769 0.31093 1.15928 0.83090 0.81869 0.78262 0.98914 1.03697 1.01679 0.13265 0.18846 0.20505 1.15967 0.83034 0.87379 0.77942 0.91761 1.10127 0.92750 -0.09894 0.27926 0.29742 1.15968 0.83033 0.87604 0.77404 0.92990 1.10149 0.91399 -0.11611 0.28344 0.29326 1.17433 0.81417 0.73258 0.64809 0.83433 0.91048 0.88404 0.12133 0.06758 0.18046 1.17434 0.81421 0.73668 0.62016 0.92402 0.76136 0.94063 0.09733 0.06074 0.23144 1.17429 0.81423 0.72342 0.63873 0.92546 0.84584 0.88878 0.23729 0.07638 0.12885 1.17428 0.81424 0.72305 0.63918 0.87742 0.91118 0.87482 0.13259 0.19903 0.11114 1.17433 0.81416 0.72888 0.67017 0.85964 0.96236 0.80697 0.07526 0.19738 0.11351 1.17433 0.81417 0.73474 0.62108 0.91002 0.80971 0.91013 0.08574 0.11625 0.19090 1.17430 0.81419 0.72491 0.62821 0.85335 0.88133 0.92285 0.05969 0.14858 0.19111 1.17429 0.81418 0.72186 0.64182 0.86329 0.91395 0.88245 0.09003 0.14434 0.14979 1.17432 0.81422 0.72370 0.62041 0.89148 0.85223 0.90431 0.18146 0.07067 0.18937 1.17431 0.81425 0.72456 0.62150 0.89864 0.88146 0.87038 0.13224 0.16693 0.12169 1.17434 0.81405 0.76741 0.31164 0.86822 0.87985 0.81622 -0.04265 0.12148 0.20111 1.17435 0.81406 0.76685 0.32284 0.85469 0.88500 0.82036 -0.13439 0.18900 0.21050 1.17435 0.81395 0.76599 0.36092 0.90464 0.86630 0.82158 -0.07686 0.10392 0.19965 1.17434 0.81396 0.76487 0.36105 0.87340 0.89393 0.82978 -0.01880 0.05904 0.18822 1.17438 0.81404 0.75350 0.54598 0.90672 0.90092 0.80752 0.03901 0.17759 0.22675 1.17439 0.81404 0.75410 0.54620 0.91499 0.89436 0.80441 0.01543 0.20314 0.22732 1.17442 0.81417 0.75479 0.52976 0.93520 0.87076 0.79709 0.13003 0.03800 0.18628 1.17441 0.81417 0.75404 0.52860 0.92738 0.87742 0.80059 0.07699 0.08735 0.19210 0.51420 0.23792 0.52074 0.24387 0.51466 0.24456 0.51017 0.25135 0.51374 0.26426 0.51383 0.25891 0.51430 0.27011 0.51375 0.25586 0.51246 0.27262 0.51583 0.23195 0.51356 0.24798 0.51077 0.28027 0.51398 0.28376 0.51446 0.27228 0.51293 0.28819 0.51331 0.28913 0.51528 0.28105 0.51535 0.27914 0.51536 0.27821 0.51481 0.28452 0.51357 0.23812 0.51360 0.23824 0.51624 0.25969 0.51619 0.25944 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 N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193160 -0.160556 -0.067343 -0.046048 -0.367414 -0.360902 -0.453274 -0.456907 -0.402672 -0.367076 -0.398513 -0.395988 -0.422171 -0.405970 0.088321 0.096752 0.065540 0.060227 -0.346424 -0.348359 -0.230499 -0.233063 0.247879 0.235398 0.240780 0.238479 0.221997 0.227257 0.215597 0.230390 0.214924 0.252225 0.238459 0.208953 0.202259 0.213252 0.198877 0.197558 0.203677 0.205516 0.206433 0.200668 0.248311 0.248165 0.224074 0.224370 0.00000 -1.57132937e+00 -4.16002629e-01 -3.10327382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9939 -1.0574 -0.0789 4.1323 -122.4344 -122.0655 -132.0919 1.7588 -0.4849 -1.1669 3.0962 3.4651 -6.5613 1.7588 -0.4849 -1.1669 95.5868 -18.6249 -1.1705 6.9645 9.9038 1.6094 10.7468 1.8502 -6.1465 -8.1711 -5870.0898 -3490.4245 -578.6417 243.2578 46.2933 230.9722 168.9165 15.3070 195.8297 -1596.2218 -1173.5372 -684.3060 10.7708 1.9462 65.5025 0 -918.0696998 4.426E-9 4.418E-5 2.3019449,2.5762238,-4.8781687,1.3076092,-0.3604871,-0.8675345 C01 [X(C18H24N4)] -1.5713294 -0.4160026 -0.0310327 @ 0.000003257 0.000052388 -0.000118378 0.000100896 0.000000817 0.000035329 0.000132850 -0.000038720 0.000032099 0.000062691 0.000068157 0.000002368 0.000131935 -0.000004638 0.000071068 -0.000001060 -0.000052889 -0.000009771 0.000037989 -0.000012712 -0.000129919 -0.000049502 0.000045778 0.000139298 -0.000094842 0.000024876 -0.000006573 -0.000175014 -0.000010820 -0.000018630 0.000093951 0.000034114 -0.000017549 0.000004950 -0.000003857 0.000089677 0.000026539 0.000009119 -0.000041284 -0.000013983 0.000006551 -0.000015567 -0.000148692 0.000023005 0.000043278 -0.000035955 -0.000058368 -0.000103758 -0.000044119 -0.000051479 0.000042819 0.000012460 0.000014508 -0.000005047 -0.000029267 0.000004837 -0.000036022 -0.000031445 -0.000014527 0.000019988 0.000013245 0.000050258 -0.000007042 0.000036029 -0.000022938 0.000001365 -0.000036485 -0.000004590 0.000000576 -0.000042814 0.000002202 -0.000013730 0.000027889 0.000000499 0.000030978 -0.000014554 0.000022773 0.000026302 -0.000029357 0.000000664 0.000046247 -0.000022027 0.000000752 0.000011326 0.000052857 -0.000005373 -0.000042002 0.000022294 -0.000031327 -0.000017856 0.000024708 -0.000003916 0.000010057 -0.000016338 -0.000018344 0.000003320 0.000013455 0.000031078 -0.000015715 0.000020516 0.000010206 -0.000003165 -0.000004821 0.000004828 0.000025645 -0.000003224 -0.000047965 0.000006155 -0.000019946 0.000001035 -0.000007775 0.000015226 -0.000001640 -0.000022347 -0.000008130 -0.000017991 0.000008745 0.000007348 -0.000023740 -0.000001484 -0.000006642 -0.000003752 -0.000008977 -0.000006608 0.000002097 -0.000006279 0.000014601 0.000006013 0.000010326 0.000005217 0.000008514 -0.000008410 -0.000007499 -0.000019715 0.000005093 -0.000018580 0.000024229 -0.000004781 272.21939999999984 AuxInfo=1/0/N:13,14,22,21,11,12,7,8,20,19,9,10,5,6,18,17,16,15,4,3,2,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46NNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s2;s2;s9;s10;s11;s12s13;s1s3;s2s4s15;s3;s4s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242176 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21939999999984 0 1 AuxInfo=1/0/N:13,14,22,21,11,12,7,8,20,19,9,10,5,6,18,17,16,15,4,3,2,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46NNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s2;s2;s9;s10;s11;s12s13;s1s3;s2s4s15;s3;s4s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9014.inp" -scrdir="/scratch/" chk=000242176-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 000242176 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000299 0.000081 0.074440 0.020609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.5193176214 268 624 268 80 80 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 46 46 46 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 0 272.21939999999984 AuxInfo=1/0/N:13,14,22,21,11,12,7,8,20,19,9,10,5,6,18,17,16,15,4,3,2,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46NNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s2;s2;s9;s10;s11;s12s13;s1s3;s2s4s15;s3;s4s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033444 0.000000 2.334304 3.750639 0.000000 3.720837 2.367341 2.844511 0.000000 1.495606 3.071347 3.686062 4.378258 0.000000 1.493865 4.515016 2.706493 4.915634 2.461578 0.000000 2.394594 4.611879 4.447147 5.688583 1.547529 2.413672 0.000000 2.388130 5.207585 4.185107 6.071117 2.421141 1.542874 1.548961 0.000000 3.181194 1.497051 4.279720 3.545946 3.243546 4.512387 4.720693 5.059571 0.000000 4.473130 1.490491 4.897361 2.669390 4.360482 5.958336 5.868872 6.624098 2.536869 0.000000 4.039443 2.556271 5.614647 4.882560 3.546306 5.283523 4.856494 5.400741 1.548646 3.194727 0.000000 5.418450 2.570127 6.267908 4.208564 4.942742 6.902101 6.381040 7.291379 3.067573 1.544818 2.948450 0.000000 5.517513 3.434567 6.869599 5.635115 5.020753 6.806883 6.336553 6.945451 2.621528 3.425986 1.549158 2.613334 0.000000 5.991457 3.275593 6.948961 5.112675 5.592105 7.414422 7.031159 7.757137 3.050276 2.604039 2.607687 1.549978 1.552938 0.000000 1.393277 2.546527 1.352514 2.446780 2.557199 2.479368 3.645156 3.700795 3.091604 3.840302 4.334288 5.086934 5.623375 5.767551 0.000000 2.533513 1.419984 2.457678 1.345646 3.132203 3.877747 4.522747 4.906248 2.477763 2.442368 3.797111 3.828912 4.800911 4.616506 1.483001 0.000000 3.605999 4.181938 1.388293 2.452888 4.829018 4.082920 5.687130 5.547896 4.940622 4.991908 6.382827 6.494277 7.451273 7.258311 2.358856 2.772728 0.000000 4.145269 3.646184 2.455194 1.390263 5.088694 5.009314 6.185828 6.350988 4.675132 4.056086 6.096418 5.596254 6.940094 6.469716 2.767289 2.361762 1.443448 0.000000 4.769249 5.599671 2.440823 3.743532 6.065464 4.903331 6.730571 6.403387 6.293499 6.358244 7.756792 7.879178 8.824887 8.622369 3.667576 4.195973 1.426270 2.477827 0.000000 5.560129 4.806226 3.746279 2.441410 6.456763 6.368814 7.529199 7.724700 5.891772 4.871998 7.295418 6.376720 7.971552 7.290187 4.189368 3.666104 2.480470 1.425139 2.850454 0.000000 6.015591 6.387014 3.715008 4.222384 7.227877 6.265699 7.962860 7.748088 7.211992 6.879890 8.699568 8.423451 9.625243 9.223294 4.806403 5.019401 2.449325 2.836412 1.402189 2.456592 0.000000 6.347374 6.056348 4.225954 3.715454 7.395480 6.895037 8.312229 8.329657 7.043162 6.244204 8.499917 7.761771 9.247830 8.631255 5.016679 4.808546 2.841072 2.448197 2.458625 1.402323 1.429112 0.000000 2.151845 2.735660 3.876866 3.956939 1.102357 3.290477 2.228256 3.380707 3.356382 3.775754 3.651522 4.348251 4.955792 5.258999 2.704328 2.866314 4.788212 4.780230 6.084555 6.051714 7.104571 7.089329 0.000000 2.152761 3.011635 4.391076 4.807189 1.104960 3.120122 2.188035 2.892198 2.741175 4.263974 2.672244 4.582097 4.172226 4.973492 3.165529 3.487897 5.521447 5.686368 6.805797 7.061135 7.963807 8.075098 1.783951 0.000000 2.143406 4.909648 2.826627 5.228440 3.308679 1.103424 3.386708 2.233971 4.676322 6.376923 5.547619 7.362630 7.032692 7.700459 2.851349 4.242955 4.161267 5.219097 4.831283 6.552734 6.227015 6.972747 4.191458 3.735283 0.000000 2.139299 5.016278 2.503365 4.954070 3.094572 1.107431 2.885552 2.210790 5.279668 6.369960 6.155069 7.435102 7.650900 8.107910 2.697327 4.138559 3.742866 4.795684 4.363837 6.050234 5.698845 6.423933 3.672647 3.961810 1.776092 0.000000 2.863673 5.030026 4.494610 5.751345 2.192481 2.788737 1.105927 2.188850 5.420590 6.181385 5.667951 6.783845 7.102968 7.626400 3.869252 4.753343 5.614873 6.113413 6.566122 7.365326 7.729138 8.079512 2.446895 3.074084 3.866947 2.829658 0.000000 3.344632 5.175797 5.509348 6.538769 2.211886 3.404144 1.103429 2.230155 5.151525 6.339285 4.950566 6.602733 6.350020 7.171882 4.614020 5.333574 6.742476 7.157678 7.820825 8.498029 9.042959 9.342881 2.771409 2.419839 4.274324 3.944773 1.790105 0.000000 2.846625 5.395005 4.780591 6.546237 2.805105 2.193931 2.193326 1.106341 4.936235 6.830299 5.103636 7.363761 6.619505 7.613465 4.193801 5.295668 6.165439 6.934774 7.058204 8.343017 8.423467 8.993536 3.878536 2.850909 2.468005 3.100082 3.094220 2.489197 0.000000 3.343142 6.243387 4.807363 6.921687 3.408119 2.205879 2.226810 1.102856 6.154630 7.643341 6.491115 8.333968 8.032179 8.845098 4.549707 5.837519 6.130979 7.055273 6.809786 8.376367 8.154376 8.854368 4.259830 3.944513 2.767181 2.456659 2.480079 2.734119 1.788526 0.000000 4.023515 2.140554 4.688221 3.718589 4.306473 5.273617 5.768442 5.962190 1.114485 2.759798 2.192119 3.304165 2.708680 2.941363 3.695494 2.946052 5.149150 4.792500 6.421459 5.874003 7.231918 6.999448 4.419891 3.819465 5.255859 6.017691 6.464867 6.228337 5.781173 7.044357 0.000000 2.432254 2.106125 3.687921 3.751943 2.793056 3.591175 4.135066 4.194518 1.102463 3.439197 2.182337 4.116734 3.499849 4.130396 2.580324 2.537735 4.574439 4.640434 5.854574 5.968290 6.923580 6.975412 3.235003 2.362763 3.639328 4.442761 4.905785 4.661216 4.023406 5.275705 1.777006 0.000000 4.686744 2.090688 4.884698 2.449780 4.552071 6.133713 5.962690 6.831029 3.439037 1.102932 4.109999 2.182852 4.420595 3.533314 3.946249 2.562909 4.819962 3.747100 6.138711 4.411347 6.541305 5.801596 3.768411 4.687649 6.669427 6.369173 6.077178 6.485086 7.199405 7.775722 3.768320 4.193328 0.000000 5.059599 2.141856 5.100952 2.656162 5.200351 6.497437 6.732369 7.323045 2.900214 1.113283 3.760905 2.175724 3.777775 2.779663 4.230204 2.784234 4.983663 3.936893 6.256610 4.565775 6.642015 5.914647 4.723981 5.090066 6.765229 6.893868 7.067617 7.269489 7.490553 8.347578 2.683754 3.786466 1.765265 0.000000 4.177026 3.426279 5.933498 5.662688 3.717857 5.190143 4.809869 5.137950 2.173017 4.253113 1.108305 4.044628 2.169529 3.527886 4.717386 4.481936 6.852152 6.766790 8.166461 8.034371 9.212564 9.157251 4.109832 2.692551 5.332953 6.177359 5.760819 4.801983 4.628424 6.199682 2.708867 2.329506 5.160675 4.753799 0.000000 3.874497 2.612930 5.658116 4.953465 3.012604 5.129845 4.242218 5.064895 2.161295 3.231176 1.105694 2.883987 2.185278 3.005987 4.314073 3.833948 6.474484 6.180265 7.876069 7.393260 8.830612 8.620373 2.947847 2.177825 5.601659 5.932557 4.976769 4.227337 4.890454 6.117009 3.059291 2.676250 3.926271 4.062002 1.772825 0.000000 5.237635 2.805546 6.408624 4.650370 4.476772 6.677958 5.788135 6.857419 3.301261 2.194230 2.849181 1.107493 2.753999 2.204213 5.144939 4.075891 6.795208 6.017470 8.207727 6.899590 8.847771 8.269783 3.817006 4.097518 7.260034 7.219715 6.170069 5.877070 6.946183 7.864171 3.840215 4.230490 2.580307 3.102342 3.888084 2.386032 0.000000 6.349229 3.455217 6.995329 4.643181 5.882684 7.840302 7.290440 8.268053 4.116015 2.128999 4.041143 1.108160 3.510456 2.171211 5.896434 4.543676 7.048841 5.985086 8.384868 6.551756 8.772127 7.952816 5.172696 5.608716 8.330999 8.288434 7.591023 7.513791 8.403051 9.285894 4.237403 5.164701 2.372541 2.500271 5.127084 3.937011 1.772583 0.000000 6.033005 4.102785 7.277771 6.166154 5.717064 7.232643 7.010068 7.422451 3.026836 4.161995 2.186579 3.509784 1.108220 2.180033 6.117540 5.362073 7.849555 7.400460 9.164084 8.413121 9.966731 9.633401 5.797296 4.822990 7.297550 8.133425 7.850839 7.044686 6.978933 8.509194 2.770355 3.772026 5.226733 4.271333 2.400226 3.077298 3.818756 4.329145 0.000000 6.130877 4.247662 7.696438 6.519730 5.397339 7.370099 6.564388 7.294983 3.532289 4.192232 2.164349 3.104677 1.108239 2.189060 6.399140 5.642336 8.347926 7.847641 9.742941 8.891733 10.570590 10.190317 5.305311 4.481393 7.675146 8.233294 7.336725 6.393720 6.926924 8.345323 3.777632 4.319601 5.072252 4.679742 2.553707 2.396356 2.925560 3.877285 1.771877 0.000000 7.044750 4.330895 8.033880 6.084145 6.541197 8.465684 7.928248 8.728625 4.138741 3.497159 3.502908 2.188233 2.175897 1.107429 6.847384 5.668543 8.305453 7.446257 9.663459 8.175987 10.206057 9.535258 6.156251 5.887633 8.775223 9.161831 8.510751 7.974076 8.559286 9.808129 4.001815 5.204840 4.284040 3.624308 4.323097 3.795922 2.691281 2.355929 2.646058 2.358787 0.000000 6.163401 3.375462 6.803070 4.868105 6.028037 7.567980 7.528682 8.096736 3.099420 2.670557 3.104912 2.164061 2.192912 1.108973 5.750618 4.542618 6.976075 6.148621 8.270579 6.873208 8.791445 8.170157 5.757330 5.471952 7.729147 8.237504 8.125004 7.793237 7.952518 9.192922 2.605570 4.150467 3.657833 2.390105 3.947182 3.735662 3.082006 2.619843 2.366358 3.056841 1.767450 0.000000 4.866178 6.214685 2.655350 4.616211 6.237039 4.665756 6.698640 6.149814 6.750553 7.137345 8.175477 8.622547 9.347947 9.302114 4.001732 4.832344 2.170228 3.460532 1.094881 3.945068 2.186791 3.462488 6.416083 6.995047 4.463608 4.048614 6.541037 7.797803 6.796316 6.419414 6.924475 6.151986 6.985013 7.094574 8.455637 8.296118 8.884867 9.212570 9.647551 10.244856 10.372632 8.979579 0.000000 6.175894 4.897384 4.618772 2.656139 6.901148 7.142155 8.070145 8.419986 6.066791 4.624941 7.379477 6.035875 7.867268 6.993933 4.823141 3.995946 3.462520 2.169646 3.945092 1.094959 3.461007 2.186856 6.368470 7.430140 7.385674 6.893637 7.915281 8.971008 9.010819 9.131360 5.989660 6.333823 4.072654 4.229106 8.220994 7.466966 6.633504 6.035598 8.337860 8.762720 7.780168 6.560121 5.039579 0.000000 6.924843 7.466917 4.603059 5.317592 8.176757 7.013937 8.809585 8.493877 8.246957 7.972410 9.743070 9.516365 10.684443 10.297994 5.783735 6.092200 3.443582 3.932227 2.167762 3.443025 1.095906 2.188309 8.097248 8.936796 6.905980 6.372179 8.536549 9.903610 9.181256 8.802652 8.243370 7.906450 7.628164 7.709625 10.215652 9.885962 9.942895 9.854201 10.994203 11.638494 11.280626 9.838969 2.525268 4.362645 0.000000 7.426572 6.965309 5.321079 4.604417 8.435489 7.983933 9.359070 9.411092 7.985744 6.992127 9.427615 8.469399 10.080954 9.352002 6.088941 5.785041 3.936697 3.443015 3.444707 2.168905 2.188868 1.095726 8.073235 9.110013 8.061209 7.486409 9.088413 10.380834 10.086284 9.919737 7.882143 7.985448 6.491334 6.586344 10.127175 9.553655 9.025728 8.544874 10.458294 11.025660 10.196443 8.847278 4.363579 2.526971 2.511426 0.000000 C18H24N4 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 0 272.21939999999984 AuxInfo=1/0/N:13,14,22,21,11,12,7,8,20,19,9,10,5,6,18,17,16,15,4,3,2,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46NNN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s2;s2;s9;s10;s11;s12s13;s1s3;s2s4s15;s3;s4s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3614849 0.2124865 0.1436689 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= 16290 NPrTT= 82344 LenC2= 14393 LenP2D= 45348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.42D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -917.687516121374 -917.814517478270 -0.127001356896 -917.907717872017 -0.093200393747 -917.206660917087 0.701056954931 -918.000923579126 -0.794262662040 -918.067448194376 -0.066524615249 -918.069280967433 -0.001832773057 -918.069432351399 -0.000151383966 -918.069530250847 -0.000097899448 -918.069703594189 -0.000173343341 -918.069700686259 0.000002907930 -918.069704540078 -0.000003853819 -918.069704463852 0.000000076226 -918.069704563779 -0.000000099927 -918.069704568784 -0.000000005004 -918.069704569279 -0.000000000495 -918.069704569354 -0.000000000075 -918.069704569312 0.000000000042 -918.069704569 18 9.133744621910e+02 -5.764667053177e+03 2.117703568795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420963. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.04D+03 2.55D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.47D+02 3.34D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.40D-01 8.54D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.92D-04 1.56D-03. 75 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.94D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.47D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.31D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.157 -34.183 242.433 -7.028 -14.964 140.374 665.724 -99.795 438.861 -25.059 -48.708 247.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5273.900S 2018-01-17T22:11:03.000+01:00 -14.01999 -14.01342 -13.98523 -13.98191 -9.97126 -9.96818 -9.93119 -9.92643 -9.92528 -9.92418 -9.92148 -9.91408 -9.90467 -9.90233 -9.89571 -9.89470 -9.89379 -9.89338 -9.89290 -9.89147 -9.89079 -9.88998 -0.90427 -0.86721 -0.84366 -0.80078 -0.75529 -0.72622 -0.71915 -0.69647 -0.66865 -0.66524 -0.65776 -0.62210 -0.60595 -0.58791 -0.56948 -0.53760 -0.53063 -0.52448 -0.51121 -0.49839 -0.48065 -0.47240 -0.46841 -0.44821 -0.42940 -0.41680 -0.41343 -0.40746 -0.39510 -0.38801 -0.38412 -0.38068 -0.37668 -0.36957 -0.36213 -0.36031 -0.35603 -0.34660 -0.33519 -0.32886 -0.31781 -0.31317 -0.31082 -0.30801 -0.30666 -0.30304 -0.29597 -0.29321 -0.28406 -0.28036 -0.27303 -0.27035 -0.23593 -0.22263 -0.21873 -0.18385 -0.18140 -0.16075 -0.06800 -0.02917 -0.00728 0.04396 0.06906 0.07668 0.08131 0.08933 0.09334 0.10110 0.10297 0.10607 0.11398 0.12007 0.12277 0.12496 0.12888 0.13357 0.14169 0.14351 0.14561 0.14760 0.15191 0.15694 0.15944 0.15971 0.16663 0.17096 0.17512 0.18418 0.18655 0.19087 0.19694 0.20158 0.20634 0.21054 0.21741 0.22025 0.22456 0.23039 0.23467 0.23999 0.24363 0.25063 0.25550 0.26667 0.26839 0.27153 0.27323 0.27786 0.27928 0.29170 0.29284 0.29577 0.30134 0.31085 0.31464 0.31706 0.32731 0.33791 0.34160 0.34447 0.34779 0.35314 0.36029 0.36481 0.36811 0.37346 0.37683 0.38215 0.38351 0.38957 0.39174 0.39419 0.40123 0.41039 0.41819 0.41958 0.42504 0.42612 0.43551 0.44194 0.45010 0.45137 0.45513 0.46895 0.47064 0.47525 0.48129 0.48445 0.50224 0.50552 0.52012 0.52084 0.53821 0.55289 0.56426 0.57551 0.58812 0.59838 0.61887 0.62288 0.62599 0.63180 0.63914 0.65416 0.68872 0.70309 0.71995 0.73503 0.76041 0.76982 0.79825 0.80232 0.81478 0.85318 0.86467 0.87744 0.88942 0.89905 0.91603 0.92916 0.93312 0.94066 0.94428 0.96264 0.96873 0.97943 0.99148 1.00481 1.00904 1.01200 1.01959 1.04256 1.05883 1.07258 1.08502 1.09824 1.10874 1.11633 1.12057 1.13262 1.14494 1.15338 1.16053 1.16720 1.17309 1.19500 1.19751 1.21093 1.21419 1.23605 1.24654 1.28963 1.30323 1.33003 1.33597 1.35557 1.38974 1.40800 1.48566 1.49379 1.53043 1.56304 1.61026 1.65889 22.32119 22.43735 22.49489 22.51404 22.56421 22.57016 22.58262 22.59280 22.61022 22.62938 22.64624 22.65947 22.66514 22.66915 22.68238 22.68498 22.70907 22.78726 31.54555 31.56063 31.60811 31.63141 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 N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193026 -0.160457 -0.067214 -0.045948 -0.367393 -0.361014 -0.453393 -0.456852 -0.402662 -0.367466 -0.398567 -0.395910 -0.422056 -0.405659 0.088052 0.096660 0.065579 0.060138 -0.346486 -0.348295 -0.230532 -0.233084 0.247910 0.235402 0.240817 0.238524 0.222039 0.227284 0.215598 0.230389 0.214866 0.252292 0.238617 0.208977 0.202255 0.213272 0.198856 0.197531 0.203634 0.205473 0.206360 0.200559 0.248329 0.248140 0.224081 0.224381 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 N N N N C C C C C C C C C C C C C C C C C C -0.193026 -0.160457 -0.067214 -0.045948 0.115919 0.118327 -0.004071 -0.010865 0.064496 0.080129 0.016959 0.000477 -0.012949 0.001260 0.088052 0.096660 0.065579 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