Gaussian 09 GINC-KIMIK2031 CBGUSER 000182801 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 392.3263999999997 0 1 AuxInfo=1/0/N:29,30,31,32,23,24,25,26,21,22,27,28,7,8,15,16,19,20,13,14,17,18,5,6,9,10,11,12,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2/rA:54NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s5;s2s6;s3s5;s4s6;;;s5s13;s6s14;s13;s14;s11s17;s12s18;s9;s10;s13;s14;s17;s18;s3s21;s4s22;s23;s24;s25s29;s26s30;s7;s7;s8;s8;s1;s2;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21958.inp" -scrdir="/scratch/" chk=000182801.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 000182801 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32 7 9 37 8 10 38 11 27 12 28 9 11 15 10 12 16 8 33 34 35 36 21 22 19 20 15 17 23 16 18 24 39 40 19 25 20 26 41 42 27 43 28 44 29 45 30 46 31 47 32 48 49 50 31 51 32 52 53 54 1.4782 1.4026 1.0204 1.4793 1.4094 1.0266 1.4056 1.3224 1.4059 1.3219 1.4651 1.4388 1.3996 1.4634 1.4387 1.3996 1.5474 1.115 1.1167 1.1146 1.1159 1.3817 1.3808 1.4047 1.4045 1.4032 1.4333 1.4451 1.4028 1.4334 1.4451 1.091 1.093 1.4002 1.4461 1.4006 1.4459 1.0926 1.0922 1.4323 1.0861 1.4332 1.0838 1.3624 1.0889 1.3623 1.0908 1.3621 1.0897 1.3622 1.0893 1.1007 1.0986 1.4391 1.0889 1.439 1.089 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 A98 7 7 9 8 8 10 11 12 9 9 11 10 10 12 1 1 1 8 8 33 2 2 2 7 7 35 1 1 5 2 2 6 3 3 5 4 4 6 15 15 17 16 16 18 5 5 13 6 6 14 13 13 19 14 14 20 11 11 17 12 12 18 9 9 27 10 10 28 13 13 29 14 14 30 17 17 31 18 18 32 3 3 21 4 4 22 23 23 31 24 24 32 25 25 29 26 26 30 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 9 37 37 10 38 38 27 28 11 15 15 12 16 16 8 33 34 33 34 34 7 35 36 35 36 36 5 21 21 6 22 22 5 19 19 6 20 20 17 23 23 18 24 24 13 39 39 14 40 40 19 25 25 20 26 26 17 41 41 18 42 42 27 43 43 28 44 44 29 45 45 30 46 46 31 47 47 32 48 48 21 49 49 22 50 50 31 51 51 32 52 52 29 53 53 30 54 54 121.4271 114.1147 116.8818 119.8631 112.8594 115.6829 118.2843 118.2849 117.1005 124.056 118.843 117.2013 123.9522 118.841 113.5053 107.45 109.8938 109.67 110.311 105.6766 113.6064 107.284 109.6984 110.7965 109.3942 105.7516 118.3899 122.6155 118.9404 118.517 122.3065 119.0408 122.0992 117.8262 120.0746 121.9549 117.9491 120.093 119.5894 121.6032 118.8073 119.5861 121.5234 118.8899 121.2988 120.1156 118.5842 121.2981 120.0737 118.6273 119.6063 118.7149 121.6787 119.6101 118.6714 121.7174 120.5865 118.728 120.6847 120.5536 118.7675 120.6783 119.5562 122.2202 118.192 119.3479 122.086 118.54 120.6914 118.1204 121.1881 120.6264 118.1671 121.2051 120.6586 117.9078 121.4336 120.6347 117.9183 121.447 124.0011 117.1798 118.8131 124.1279 117.0622 118.8099 120.5116 121.3585 118.1299 120.5128 121.2774 118.2095 120.6161 121.2802 118.1037 120.6575 121.2609 118.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 9 9 9 37 37 37 7 7 37 37 10 10 10 38 38 38 8 8 38 38 27 27 11 11 28 28 12 12 11 11 15 15 9 9 15 15 9 9 11 11 12 12 16 16 10 10 16 16 10 10 12 12 1 1 1 33 33 33 34 34 34 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 17 17 23 23 15 15 23 23 15 15 17 17 18 18 24 24 16 16 24 24 16 16 18 18 13 13 25 25 13 13 19 19 14 14 26 26 14 14 20 20 9 9 43 43 10 10 44 44 13 13 45 45 14 14 46 46 17 17 47 47 18 18 48 48 23 23 51 51 24 24 52 52 1 1 1 1 1 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 27 27 12 12 28 28 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 8 8 8 8 8 8 8 8 8 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 15 15 15 15 17 17 17 17 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 8 33 34 8 33 34 5 21 5 21 7 35 36 7 35 36 6 22 6 22 5 19 21 49 6 20 22 50 1 21 1 21 3 19 3 19 13 39 13 39 2 22 2 22 4 20 4 20 14 40 14 40 2 35 36 2 35 36 2 35 36 27 43 27 43 28 44 28 44 17 41 17 41 18 42 18 42 5 39 5 39 19 25 19 25 29 45 29 45 6 40 6 40 20 26 20 26 30 46 30 46 11 41 11 41 31 47 31 47 12 42 12 42 32 48 32 48 3 49 3 49 4 50 4 50 31 51 31 51 32 52 32 52 29 53 29 53 30 54 30 54 25 53 25 53 26 54 26 54 79.6308 -158.9377 -44.4204 -69.0266 52.405 166.9222 -162.1515 20.5567 -14.311 168.3973 -79.5787 157.6162 43.1989 62.0867 -60.7183 -175.1356 156.1983 -28.0798 15.5584 -168.7197 0.9773 -179.0961 -1.6513 179.2527 0.5305 -178.8407 -0.2967 179.7169 -178.0032 -0.6098 1.7341 179.1274 0.1309 -179.7942 -179.6206 0.4543 179.8618 -0.5899 -0.4052 179.1431 173.7268 -2.1376 -7.1417 176.9938 0.6697 -179.9722 -178.5078 0.8503 -178.7874 0.8538 0.3307 179.9719 -79.482 41.3697 157.5732 160.3367 -78.8116 37.3919 44.3423 165.194 -78.6026 177.3078 -0.6129 0.0303 -177.8904 -173.2947 4.8202 2.4056 -179.4794 179.8299 0.1599 -0.2419 -179.9119 178.342 -1.3831 -1.0415 179.2334 0.1428 -179.4123 -179.9494 0.4955 0.079 -179.9896 -179.8314 0.1001 179.9987 -0.1014 -0.0928 179.8071 -1.3043 179.0494 178.4052 -1.2411 1.1063 -179.2707 -178.6109 1.0121 179.5675 -0.8678 -0.721 178.8436 -0.0254 179.6381 -179.9547 -0.2912 -0.0436 -179.9835 179.8864 -0.0535 0.0624 179.7822 -179.5487 0.1711 -0.6072 179.4429 179.0075 -0.9424 1.1748 -179.743 179.179 -1.7388 -1.2192 178.767 -179.4012 0.585 0.0264 179.9694 -179.8704 0.0726 -0.0033 179.8103 -179.5546 0.2591 -0.0236 -179.9747 179.9141 -0.037 -0.1176 -179.9809 179.8305 -0.0329 0.033 179.9856 -179.9118 0.0408 0.4341 -179.6983 -179.3851 0.4825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 324 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 54 54 54 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= 27966 NPrTT= 144654 LenC2= 22358 LenP2D= 67820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 2.52D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00420 0.00601 0.00784 0.00892 0.01253 0.01533 0.01558 0.01633 0.01645 0.01656 0.01669 0.01690 0.01697 0.01731 0.01737 0.01745 0.01816 0.01834 0.01845 0.01859 0.01880 0.01883 0.01889 0.01919 0.01927 0.01937 0.01958 0.01988 0.02046 0.02048 0.02051 0.02056 0.02058 0.02060 0.02066 0.02072 0.02078 0.02079 0.02110 0.02178 0.02182 0.02210 0.02263 0.02328 0.02329 0.02462 0.03981 0.05180 0.05363 0.05980 0.09524 0.09729 0.12971 0.13131 0.15164 0.15778 0.15908 0.15985 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16012 0.16034 0.16100 0.16105 0.21898 0.21998 0.22003 0.22353 0.22416 0.22474 0.22494 0.22559 0.22725 0.23088 0.23253 0.23849 0.23920 0.24336 0.24491 0.24551 0.24596 0.24880 0.24981 0.25001 0.25020 0.25236 0.27268 0.31014 0.31843 0.32020 0.32136 0.32429 0.32482 0.33613 0.33835 0.34454 0.34507 0.34542 0.34603 0.34712 0.34743 0.34826 0.34854 0.34869 0.34882 0.34912 0.34931 0.34940 0.35085 0.35197 0.35418 0.35574 0.36114 0.36481 0.37063 0.37128 0.37146 0.37466 0.37805 0.39026 0.39605 0.39717 0.40230 0.40407 0.41169 0.41440 0.41691 0.42929 0.43486 0.43543 0.43733 0.44304 0.44498 0.44655 0.45003 0.45211 0.45585 0.46366 0.47126 0.48501 0.49714 0.50244 0.50250 0.51758 0.53116 0.58407 0.59611 RFO step: Lambda=-1.78278838D-07. 1 2 3 0.00187927 0.00000326 0.00000000 0.00000134 0.00000103 0.00000103 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 R54 R55 R56 R57 R58 R59 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 A93 A94 A95 A96 A97 A98 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.77080 2.62996 1.92449 2.76447 2.62342 1.92422 2.64330 2.53910 2.64590 2.53713 2.77018 2.76387 2.67215 2.76791 2.76318 2.67013 2.94482 2.09320 2.08666 2.08925 2.09215 2.65803 2.66145 2.67218 2.67143 2.68266 2.75417 2.72166 2.68256 2.75399 2.72079 2.07627 2.07465 2.67513 2.72331 2.67596 2.72313 2.06943 2.06935 2.70015 2.06407 2.70127 2.06580 2.63086 2.07325 2.63064 2.07252 2.62983 2.07152 2.63002 2.07153 2.07332 2.07438 2.71897 2.07026 2.71861 2.07006 2.07016 2.07024 2.20102 2.03117 2.04824 2.16882 2.03871 2.06072 2.02934 2.03076 2.04946 2.16076 2.07296 2.05066 2.15776 2.07477 1.98448 1.89246 1.91454 1.88557 1.91726 1.86539 1.99712 1.88807 1.91080 1.89561 1.90338 1.86422 2.08087 2.14955 2.05276 2.09059 2.14047 2.05209 2.15366 2.04955 2.07997 2.15260 2.05047 2.08011 2.07832 2.13126 2.07361 2.07923 2.12954 2.07441 2.12955 2.11994 2.03369 2.12779 2.11818 2.03721 2.07597 2.07366 2.13356 2.07605 2.07353 2.13360 2.12959 2.04351 2.11008 2.12841 2.04504 2.10974 2.09234 2.12676 2.06402 2.09267 2.12541 2.06507 2.10890 2.07515 2.09913 2.10836 2.07499 2.09983 2.10872 2.07010 2.10436 2.10802 2.07060 2.10456 2.18872 2.02525 2.06918 2.18744 2.02431 2.07143 2.10079 2.09870 2.08370 2.10081 2.09846 2.08392 2.10069 2.09917 2.08332 2.10125 2.09871 2.08323 1.65588 -2.52978 -0.49853 -1.56795 0.52957 2.56082 3.06778 -0.07098 0.00914 -3.12962 -1.41830 2.74950 0.72414 1.53438 -0.58100 -2.60636 3.09100 -0.06020 0.14052 -3.01068 -0.00617 3.13629 -0.00387 -3.13592 0.00558 -3.13596 0.00162 3.13834 -3.13666 0.00226 0.00669 -3.13758 0.00689 -3.13559 -3.13637 0.00434 3.13600 -0.00700 -0.00381 3.13637 3.11979 -0.01268 -0.02080 3.12992 0.00008 -3.14157 3.14072 -0.00093 -3.13952 -0.00173 0.00309 3.14089 -1.20722 0.90400 2.92951 2.97456 -1.19740 0.82810 0.94572 3.05694 -1.20074 3.12741 -0.02650 -0.01140 3.11787 -3.11265 0.02031 0.01954 -3.13069 3.13938 -0.00156 -0.00139 3.14086 3.14088 0.00028 -0.00066 -3.14125 0.00030 -3.13995 -3.14046 0.00248 0.00271 -3.13968 -3.13969 0.00111 3.13959 -0.00221 -0.00117 3.14021 -0.00359 -3.14155 3.13714 -0.00082 0.00191 -3.14112 -3.13885 0.00130 3.14137 -0.00539 -0.00108 3.13535 -0.00214 3.13877 3.14027 -0.00200 -0.00029 3.14151 3.14048 -0.00090 0.00017 3.14073 -3.13994 0.00062 -0.00036 -3.14080 3.13975 -0.00069 0.01307 -3.13829 -3.11665 0.01518 -0.01476 3.13183 3.13517 -0.00143 0.00041 -3.14159 -3.14098 0.00022 -0.00010 3.13859 -3.13646 0.00223 -0.00049 -3.14140 3.14089 -0.00003 -0.00084 -3.14040 3.13958 0.00001 0.00044 3.14137 -3.14075 0.00017 0.00108 3.14067 -3.13763 0.00196 -0.00001 -0.00003 0.00000 0.00002 0.00004 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00000 -0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00009 0.00009 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00009 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00010 -0.00010 0.00000 0.00012 -0.00012 -0.00001 -0.00004 0.00005 -0.00004 -0.00013 0.00017 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00010 0.00002 -0.00011 0.00009 0.00002 -0.00011 0.00009 -0.00061 -0.00089 -0.00091 -0.00056 -0.00084 -0.00086 0.00164 0.00152 0.00158 0.00146 -0.00018 -0.00033 -0.00024 -0.00345 -0.00360 -0.00351 -0.00015 -0.00024 0.00320 0.00311 0.00004 -0.00024 0.00076 0.00019 -0.00007 -0.00025 0.00061 -0.00005 0.00108 0.00119 0.00080 0.00091 -0.00101 -0.00072 -0.00074 -0.00045 0.00074 0.00125 0.00046 0.00097 0.00107 0.00115 0.00117 0.00125 -0.00081 -0.00062 -0.00090 -0.00072 0.00051 0.00083 0.00061 0.00093 -0.00051 -0.00032 -0.00046 -0.00010 0.00008 -0.00006 -0.00016 0.00003 -0.00011 -0.00039 0.00010 -0.00050 -0.00001 -0.00061 -0.00035 -0.00070 -0.00044 0.00034 0.00026 0.00007 -0.00001 0.00047 0.00045 0.00030 0.00028 -0.00007 -0.00056 -0.00006 -0.00055 -0.00032 -0.00013 -0.00033 -0.00014 0.00009 0.00002 0.00011 0.00003 -0.00008 -0.00038 -0.00013 -0.00044 -0.00035 -0.00016 -0.00030 -0.00011 0.00011 0.00006 0.00006 0.00001 0.00032 0.00040 0.00013 0.00021 0.00008 0.00005 0.00028 0.00024 0.00023 0.00025 0.00004 0.00006 0.00008 0.00010 0.00027 0.00030 -0.00053 0.00005 -0.00101 -0.00043 -0.00022 0.00045 -0.00048 0.00020 -0.00001 -0.00003 0.00007 0.00004 0.00002 0.00003 0.00007 0.00009 0.00002 0.00001 0.00005 0.00004 0.00000 0.00007 -0.00002 0.00005 -0.00006 -0.00005 -0.00003 -0.00002 -0.00005 -0.00012 -0.00007 -0.00014 2.77080 2.63000 1.92446 2.76461 2.62353 1.92433 2.64329 2.53912 2.64589 2.53715 2.77014 2.76385 2.67206 2.76780 2.76316 2.66998 2.94475 2.09319 2.08675 2.08933 2.09209 2.65798 2.66140 2.67214 2.67140 2.68262 2.75415 2.72161 2.68250 2.75400 2.72076 2.07625 2.07466 2.67509 2.72327 2.67589 2.72311 2.06943 2.06936 2.70008 2.06406 2.70125 2.06575 2.63082 2.07322 2.63058 2.07251 2.62978 2.07149 2.62996 2.07150 2.07332 2.07439 2.71891 2.07024 2.71856 2.07003 2.07014 2.07022 2.20071 2.03144 2.04829 2.16877 2.03829 2.06067 2.02938 2.03076 2.04948 2.16074 2.07297 2.05071 2.15767 2.07480 1.98424 1.89226 1.91483 1.88558 1.91746 1.86534 1.99709 1.88819 1.91080 1.89568 1.90335 1.86409 2.08077 2.14962 2.05280 2.09039 2.14070 2.05206 2.15361 2.04963 2.07994 2.15258 2.05052 2.08009 2.07829 2.13127 2.07363 2.07924 2.12953 2.07441 2.12958 2.11988 2.03372 2.12779 2.11809 2.03730 2.07596 2.07363 2.13359 2.07603 2.07351 2.13364 2.12962 2.04350 2.11007 2.12841 2.04502 2.10975 2.09232 2.12681 2.06399 2.09272 2.12540 2.06504 2.10889 2.07524 2.09905 2.10836 2.07507 2.09975 2.10872 2.07020 2.10427 2.10802 2.07072 2.10445 2.18871 2.02521 2.06923 2.18739 2.02418 2.07160 2.10079 2.09861 2.08378 2.10080 2.09837 2.08401 2.10071 2.09906 2.08341 2.10127 2.09860 2.08331 1.65528 -2.53067 -0.49945 -1.56851 0.52873 2.55995 3.06942 -0.06946 0.01072 -3.12816 -1.41848 2.74917 0.72390 1.53093 -0.58460 -2.60987 3.09085 -0.06044 0.14372 -3.00757 -0.00613 3.13604 -0.00311 -3.13573 0.00551 -3.13621 0.00224 3.13829 -3.13558 0.00345 0.00749 -3.13667 0.00588 -3.13631 -3.13712 0.00389 3.13674 -0.00574 -0.00336 3.13734 3.12085 -0.01153 -0.01963 3.13117 -0.00072 3.14099 3.13982 -0.00165 -3.13901 -0.00090 0.00371 -3.14137 -1.20773 0.90368 2.92905 2.97446 -1.19732 0.82805 0.94557 3.05697 -1.20085 3.12702 -0.02640 -0.01190 3.11786 -3.11326 0.01996 0.01884 -3.13113 3.13972 -0.00130 -0.00132 3.14085 3.14135 0.00074 -0.00036 -3.14097 0.00023 -3.14052 -3.14052 0.00192 0.00239 -3.13981 -3.14002 0.00097 3.13968 -0.00219 -0.00107 3.14024 -0.00367 3.14125 3.13701 -0.00125 0.00156 -3.14128 -3.13915 0.00120 3.14148 -0.00533 -0.00102 3.13536 -0.00182 3.13917 3.14040 -0.00179 -0.00021 3.14156 3.14075 -0.00066 0.00040 3.14098 -3.13990 0.00068 -0.00028 -3.14070 3.14002 -0.00039 0.01253 -3.13825 -3.11765 0.01476 -0.01499 3.13228 3.13469 -0.00123 0.00040 3.14157 -3.14091 0.00026 -0.00008 3.13862 -3.13639 0.00231 -0.00047 -3.14140 3.14094 0.00001 -0.00083 -3.14033 3.13956 0.00006 0.00039 3.14132 -3.14079 0.00015 0.00103 3.14055 -3.13769 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.007556 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.892363e-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 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32 7 9 37 8 10 38 11 27 12 28 9 11 15 10 12 16 8 33 34 35 36 21 22 19 20 15 17 23 16 18 24 39 40 19 25 20 26 41 42 27 43 28 44 29 45 30 46 31 47 32 48 49 50 31 51 32 52 53 54 1.4662 1.3917 1.0184 1.4629 1.3883 1.0183 1.3988 1.3436 1.4002 1.3426 1.4659 1.4626 1.414 1.4647 1.4622 1.413 1.5583 1.1077 1.1042 1.1056 1.1071 1.4066 1.4084 1.4141 1.4137 1.4196 1.4574 1.4402 1.4196 1.4573 1.4398 1.0987 1.0979 1.4156 1.4411 1.4161 1.441 1.0951 1.0951 1.4289 1.0923 1.4295 1.0932 1.3922 1.0971 1.3921 1.0967 1.3916 1.0962 1.3917 1.0962 1.0972 1.0977 1.4388 1.0955 1.4386 1.0954 1.0955 1.0955 -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 = -0.0001|-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 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 A93 A94 A95 A96 A97 A98 7 7 9 8 8 10 11 12 9 9 11 10 10 12 1 1 1 8 8 33 2 2 2 7 7 35 1 1 5 2 2 6 3 3 5 4 4 6 15 15 17 16 16 18 5 5 13 6 6 14 13 13 19 14 14 20 11 11 17 12 12 18 9 9 27 10 10 28 13 13 29 14 14 30 17 17 31 18 18 32 3 3 21 4 4 22 23 23 31 24 24 32 25 25 29 26 26 30 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 9 37 37 10 38 38 27 28 11 15 15 12 16 16 8 33 34 33 34 34 7 35 36 35 36 36 5 21 21 6 22 22 5 19 19 6 20 20 17 23 23 18 24 24 13 39 39 14 40 40 19 25 25 20 26 26 17 41 41 18 42 42 27 43 43 28 44 44 29 45 45 30 46 46 31 47 47 32 48 48 21 49 49 22 50 50 31 51 51 32 52 52 29 53 53 30 54 54 126.109 116.3774 117.3557 124.2645 116.8097 118.0703 116.2727 116.3542 117.4256 123.8023 118.7721 117.4939 123.6306 118.8755 113.7026 108.43 109.6953 108.0352 109.8507 106.8791 114.4267 108.1785 109.4809 108.6107 109.0554 106.8122 119.2248 123.1603 117.6147 119.782 122.64 117.5758 123.3959 117.4306 119.1735 123.3352 117.4831 119.1818 119.0788 122.1122 118.809 119.1314 122.0138 118.8548 122.0143 121.4636 116.522 121.9135 121.3627 116.7235 118.944 118.8118 122.2441 118.9489 118.8047 122.2464 122.0168 117.0848 120.8984 121.9487 117.1724 120.8789 119.8822 121.8546 118.2596 119.9014 121.7772 118.3195 120.8311 118.8975 120.2714 120.7999 118.888 120.3114 120.8208 118.6082 120.5711 120.7806 118.6367 120.5826 125.4042 116.0384 118.5553 125.3308 115.9846 118.684 120.3663 120.2466 119.3871 120.3673 120.2329 119.3996 120.3609 120.2733 119.3657 120.3926 120.2473 119.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 9 9 9 37 37 37 7 7 37 37 10 10 10 38 38 38 8 8 38 38 27 27 11 11 28 28 12 12 11 11 15 15 9 9 15 15 9 9 11 11 12 12 16 16 10 10 16 16 10 10 12 12 1 1 1 33 33 33 34 34 34 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 17 17 23 23 15 15 23 23 15 15 17 17 18 18 24 24 16 16 24 24 16 16 18 18 13 13 25 25 13 13 19 19 14 14 26 26 14 14 20 20 9 9 43 43 10 10 44 44 13 13 45 45 14 14 46 46 17 17 47 47 18 18 48 48 23 23 51 51 24 24 52 1 1 1 1 1 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 27 27 12 12 28 28 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 8 8 8 8 8 8 8 8 8 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 15 15 15 15 17 17 17 17 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 8 33 34 8 33 34 5 21 5 21 7 35 36 7 35 36 6 22 6 22 5 19 21 49 6 20 22 50 1 21 1 21 3 19 3 19 13 39 13 39 2 22 2 22 4 20 4 20 14 40 14 40 2 35 36 2 35 36 2 35 36 27 43 27 43 28 44 28 44 17 41 17 41 18 42 18 42 5 39 5 39 19 25 19 25 29 45 29 45 6 40 6 40 20 26 20 26 30 46 30 46 11 41 11 41 31 47 31 47 12 42 12 42 32 48 32 48 3 49 3 49 4 50 4 50 31 51 31 51 32 52 32 52 29 53 29 53 30 54 30 54 25 53 25 53 26 54 26 94.8751 -144.9459 -28.564 -89.8369 30.3421 146.724 175.7709 -4.0671 0.5239 -179.314 -81.2627 157.5349 41.4901 87.9135 -33.2888 -149.3337 177.1013 -3.4491 8.051 -172.4994 -0.3537 179.6961 -0.2219 -179.6749 0.3196 -179.6771 0.093 179.8136 -179.7177 0.1292 0.3831 -179.77 0.3946 -179.656 -179.7009 0.2485 179.6795 -0.401 -0.2185 179.701 178.7506 -0.7265 -1.1916 179.3313 0.0048 180.0014 179.9498 -0.0536 -179.8813 -0.0989 0.1773 -180.0403 -69.1684 51.7955 167.8485 170.43 -68.6061 47.4469 54.1859 175.1498 -68.7971 179.1873 -1.5186 -0.6531 178.641 -178.3417 1.1635 1.1193 -179.3755 179.873 -0.0895 -0.0794 179.9581 179.9591 0.0163 -0.0377 -179.9806 0.0172 -179.906 -179.9349 0.1418 0.1554 -179.8902 -179.8909 0.0636 179.885 -0.1269 -0.0673 179.9209 -0.2057 180.0023 179.7451 -0.0468 0.1095 -179.9728 -179.843 0.0747 179.987 -0.3086 -0.062 179.6424 -0.1227 179.8384 179.9245 -0.1145 -0.0169 179.9953 179.936 -0.0518 0.0096 179.9504 -179.9052 0.0357 -0.0205 -179.9545 179.8943 -0.0396 0.7486 -179.8109 -178.5706 0.8698 -0.846 179.4404 179.6318 -0.0818 0.0232 180.0004 -179.9648 0.0124 -0.0058 179.8277 -179.706 0.1276 -0.028 -179.9892 179.9596 -0.0017 -0.0479 -179.9319 179.8847 0.0008 0.0254 179.987 -179.952 0.0096 0.0621 179.9471 -179.7729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 392.3263999999997 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-0.05718 -0.00404 0.05513 0.05049 -0.00421 0.01416 -0.00937 -0.04088 0.00179 -0.01126 -0.00392 0.00191 -0.03063 0.03906 0.01070 -0.07700 0.00412 0.00316 -0.00127 -0.08933 0.00660 0.01149 -0.00592 0.00723 0.01741 -0.01142 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 4.6640 1.4962 3.8714 6.2433 -193.2685 -168.1160 -181.0760 6.3028 15.9067 16.1621 -12.4484 12.7042 -0.2558 6.3028 15.9067 16.1621 257.9488 7.4128 66.3168 52.4089 -114.3977 43.6257 14.6933 12.0995 34.9442 -21.5376 -15729.3547 -4243.4353 -2531.4655 1221.1948 -808.0834 1118.1467 -521.4737 -1340.1110 -722.9088 -3267.9958 -2838.7869 -1069.9115 -82.7703 -495.4837 542.0646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.3263999999997 AuxInfo=1/0/N:29,30,31,32,23,24,25,26,21,22,27,28,7,8,15,16,19,20,13,14,17,18,5,6,9,10,11,12,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2/rA:54NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s5;s2s6;s3s5;s4s6;;;s5s13;s6s14;s13;s14;s11s17;s12s18;s9;s10;s13;s14;s17;s18;s3s21;s4s22;s23;s24;s25s29;s26s30;s7;s7;s8;s8;s1;s2;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2241740 0.0689684 0.0578252 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= 340 340 340 340 340 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27966 NPrTT= 144654 LenC2= 21746 LenP2D= 65449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 2.83D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 343 344 344 345 345 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1297.07873218380 -1297.18560033254 -0.106868148741 -1297.29638002894 -0.110779696401 -1296.89191531451 0.404464714424 -1297.42774505792 -0.535829743410 -1297.45717082326 -0.029425765332 -1297.46143455004 -0.004263726782 -1297.46161369901 -0.000179148969 -1297.46161991366 -0.000006214652 -1297.46162502719 -0.000005113535 -1297.46126560784 0.000359419350 -1297.46131715239 -0.000051544544 -1297.46130979703 0.000007355362 -1297.46131766466 -0.000007867633 -1297.46131797195 -0.000000307294 -1297.46131797480 -0.000000002846 -1297.46131797565 -0.000000000851 -1297.46131797564 0.000000000007 -1297.46131797574 -0.000000000098 -1297.46131798 19 1.291849443965e+03 -8.788449630050e+03 3.311982968369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 939524096 MDV= 939253083 LenX= 939253083 LenY= 939120146 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. 1.83497133e+00 5.88638173e-01 1.52311813e+00 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 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 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 -0.011969318 -0.003770570 -0.000500963 0.002506128 0.008801583 -0.007259708 0.012878063 -0.018034443 -0.004260387 -0.014063719 -0.010942525 -0.013659357 -0.007445859 0.006507538 -0.002243123 0.002758046 0.007353057 0.006383234 0.006986695 0.012307721 -0.005083447 -0.006607317 -0.001877151 0.011766375 0.018298145 0.009383963 0.015376702 0.014261279 -0.022719485 0.006216136 -0.014154114 -0.004135539 -0.012007518 -0.009759303 0.016776139 0.001808863 0.010777068 0.005121559 0.011637956 0.009944325 -0.012612596 -0.000952583 -0.003321082 0.006853688 0.003253895 0.006864077 0.000361118 0.007225216 0.009667881 -0.013213029 -0.001858131 -0.009165577 -0.008193480 -0.010567827 -0.003620680 -0.002376503 -0.004757435 -0.004824901 0.004166804 0.000024514 -0.008927284 -0.004281057 -0.014094075 -0.011970464 0.013046064 -0.002076477 -0.017680550 0.014455290 -0.003065111 0.008253186 0.016046172 0.015439552 -0.018793157 0.001332284 -0.013399562 -0.008010305 0.020382151 0.007446767 -0.007910077 0.010822751 0.000558249 0.009410559 0.007137672 0.008010863 0.015368441 -0.015923622 0.000200074 -0.009552114 -0.014010662 -0.014335240 0.017535355 0.000837372 0.013974584 0.009812074 -0.019385336 -0.005559085 -0.001543839 -0.004609896 -0.000059189 0.004019545 -0.001490440 0.007873337 0.000265928 0.003475338 -0.004490910 0.003618993 -0.006908436 -0.003121760 0.001932059 0.000563340 -0.001198707 -0.003157408 0.000901238 0.002802966 0.003563115 0.002233364 0.003624216 0.000994091 -0.003816791 -0.001103104 -0.001696021 -0.000198286 -0.001295206 -0.001105192 0.002034682 0.000212035 -0.003120615 0.001696555 -0.000600573 0.000891475 0.004323139 0.003582109 0.000907277 0.003966526 0.003556761 0.003599733 -0.001250971 0.001101745 0.000191124 -0.003619619 -0.002478684 -0.004101127 0.000573109 -0.002333158 0.002037902 -0.000257560 0.001505792 -0.000258594 -0.000518812 -0.000459396 0.002981071 0.001472647 0.003316326 0.003082564 -0.003313061 -0.000238666 0.002228624 -0.003573030 -0.000884342 -0.002876205 -0.001899961 -0.002954540 0.022719485 0.008264948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.47644744358 -1297.47710328952 -0.000655845941 -1297.47710324259 0.000000046934 -1297.47710414564 -0.000000903048 -1297.47710184192 0.000002303714 -1297.47688455951 0.000217282412 -1297.47691525200 -0.000030692491 -1297.47691390019 0.000001351815 -1297.47691534338 -0.000001443195 -1297.47691538507 -0.000000041684 -1297.47691538740 -0.000000002332 -1297.47691538756 -0.000000000162 -1297.47691538763 -0.000000000065 -1297.47691538763 0.000000000000 -1297.47691539 14 1.290892850150e+03 -8.629908923979e+03 3.233403799394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 939524096 MDV= 939253083 LenX= 939253083 LenY= 939120146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.039248 -14.036980 -13.980705 -13.979648 -9.969742 -9.969107 -9.960904 -9.960727 -9.937647 -9.936597 -9.930411 -9.928504 -9.927933 -9.926463 -9.924520 -9.921473 -9.921004 -9.919675 -9.918875 -9.916054 -9.913203 -9.912802 -9.911874 -9.910286 -9.909163 -9.908797 -9.908665 -9.907083 -9.905570 -9.903772 -9.901855 -9.901663 -0.890302 -0.875840 -0.851016 -0.848462 -0.795777 -0.792985 -0.752591 -0.745385 -0.733047 -0.720724 -0.704137 -0.699255 -0.684440 -0.678287 -0.672951 -0.652868 -0.650425 -0.617284 -0.594347 -0.587740 -0.572858 -0.569797 -0.551233 -0.547351 -0.543641 -0.540698 -0.504927 -0.502853 -0.499229 -0.493537 -0.479294 -0.473186 -0.452699 -0.444837 -0.429313 -0.428419 -0.426086 -0.421304 -0.416084 -0.411155 -0.406826 -0.401476 -0.400099 -0.392482 -0.390387 -0.378300 -0.377231 -0.373831 -0.371487 -0.369029 -0.367335 -0.363519 -0.356194 -0.341813 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0.360263 0.363977 0.365921 0.368817 0.370880 0.373445 0.375278 0.379187 0.381253 0.384924 0.386542 0.388245 0.389874 0.394655 0.397288 0.399124 0.401628 0.406210 0.407717 0.415317 0.419955 0.421651 0.422836 0.423563 0.429345 0.434092 0.434820 0.437524 0.440937 0.446108 0.455436 0.462118 0.468656 0.472477 0.479351 0.480840 0.492693 0.495561 0.507219 0.522786 0.525504 0.530665 0.537484 0.540824 0.551758 0.555249 0.555454 0.563227 0.569337 0.578057 0.585799 0.588468 0.590785 0.600514 0.600931 0.608374 0.620236 0.631630 0.634227 0.637911 0.641865 0.656250 0.658314 0.668415 0.672230 0.687401 0.689788 0.695143 0.700281 0.714091 0.746501 0.755265 0.759092 0.768819 0.777833 0.780506 0.788679 0.815738 0.830712 0.832804 0.843513 0.849154 0.858423 0.878672 0.902002 0.905455 0.910311 0.921542 0.927491 0.940791 0.948371 0.950170 0.954833 0.967168 0.971684 0.988057 0.989780 0.992298 0.998686 1.002683 1.020936 1.037350 1.040790 1.049594 1.054357 1.060666 1.079969 1.093142 1.100822 1.136499 1.141661 1.146908 1.151098 1.152280 1.167130 1.177388 1.180674 1.195568 1.208955 1.219950 1.237917 1.240865 1.245242 1.272735 1.286893 1.294375 1.296481 1.370901 1.385998 1.390112 1.404117 1.428917 1.443766 1.456617 1.466464 1.505692 1.509128 1.535314 1.559918 22.260483 22.265730 22.450288 22.451765 22.493023 22.511302 22.521830 22.559446 22.562526 22.566183 22.570409 22.590145 22.606559 22.609959 22.644512 22.651554 22.685825 22.689446 22.693668 22.700421 22.729569 22.737869 22.764735 22.767528 22.776358 22.779372 22.801451 22.805215 31.517799 31.530282 31.566418 31.568644 22.046129 22.045751 22.046010 22.045982 15.956038 15.955887 15.958683 15.958125 15.953669 15.953676 15.955115 15.952717 15.955052 15.952610 15.953347 15.953401 15.953281 15.953178 15.953394 15.952986 15.954300 15.955970 15.955712 15.954551 15.955023 15.954961 15.955862 15.954541 15.953727 15.952672 15.953368 15.952666 1.781151 1.844776 1.815505 1.861945 1.516454 1.515588 1.599561 1.594046 1.564415 1.662452 1.616879 1.640019 1.633464 1.669024 1.704454 1.652511 1.654022 1.594186 1.574751 1.533045 1.545879 1.549977 1.590385 1.450307 1.389226 1.368677 1.409912 1.506685 1.492381 1.439390 1.222702 1.155265 1.263530 1.293146 1.445038 1.453020 1.305170 1.399473 1.394239 1.386003 1.374381 1.316991 1.329009 1.344312 1.343505 1.281872 1.245774 1.030831 1.314104 1.056547 1.376094 1.451840 1.262087 1.366447 1.413801 1.071588 1.378381 1.291924 1.133612 1.329451 1.594673 1.601097 1.416883 1.298244 1.413918 1.086441 1.085631 1.170885 1.175706 1.199584 1.201023 1.432020 1.409515 1.881304 1.884459 1.388554 1.496904 1.445357 1.449325 1.468025 1.478523 1.609999 1.603648 1.512387 1.523654 1.569323 1.581895 1.345257 1.328477 1.356253 1.404970 1.440725 1.476585 1.247257 1.578525 1.285617 1.461054 1.342903 1.381118 1.251612 1.279154 1.254307 1.209049 1.240050 1.189548 1.198148 1.687704 1.463530 1.466604 1.361995 1.304109 1.352151 1.457430 1.597111 1.391650 1.392474 1.400351 1.377949 1.427852 1.592742 1.457093 1.315482 1.265770 1.236264 1.157132 1.162595 1.069534 1.171361 1.598378 1.482985 1.658518 1.553860 1.487429 1.361772 1.482321 1.409822 1.730978 1.495051 1.476022 1.425217 1.419068 1.759605 1.489481 1.581675 1.738592 1.511909 1.765324 1.738402 1.787867 1.535616 2.085732 1.804655 1.749191 1.708970 1.816973 1.666151 1.794295 1.745196 1.770193 1.655999 1.667411 1.760918 1.785417 1.516911 2.039743 1.780853 1.659896 1.674116 1.622269 1.722634 1.665892 1.613213 1.637110 1.919116 2.146870 1.946469 1.995179 2.363231 2.141782 2.023946 1.835280 1.884769 1.983692 1.935223 1.684064 2.093557 2.097483 1.777380 2.082972 1.972936 1.743757 2.311628 2.278903 2.275929 2.140433 2.250510 1.875369 1.658834 1.703290 1.688807 2.140736 2.031803 1.755343 2.398437 2.396810 2.058743 1.806454 1.945636 2.429328 2.202347 2.424973 2.761768 2.631735 2.874283 2.173175 1.973530 2.636325 2.363166 2.603130 2.565105 2.447627 1.884340 2.946728 2.971041 2.236960 2.229391 2.973798 2.504325 2.269874 2.377019 2.412259 2.484959 2.399827 2.281144 2.038518 2.313626 2.068783 2.358884 2.418716 2.543504 2.560815 2.389400 2.316574 2.444349 2.687814 2.769289 2.762584 2.798531 2.815391 2.878095 2.783532 2.686002 2.797963 2.667486 2.813703 2.886833 2.869346 2.904468 2.743594 2.687024 2.809251 2.934305 2.990198 2.997052 2.882005 2.921726 2.922231 2.796259 2.690770 2.732708 2.711894 2.691146 2.956076 2.837753 2.730800 2.786432 2.845489 2.855293 2.798448 2.950002 2.762219 3.010475 2.999637 2.929099 2.790618 2.978219 2.788538 2.761266 2.949935 2.926668 2.908950 2.910510 2.954776 3.066573 2.898554 2.987391 3.866902 3.875222 3.819476 3.821763 57.412066 57.411503 57.409300 57.408924 57.409120 57.410121 57.411138 57.405346 57.399039 57.397624 57.407658 57.382706 57.409830 57.410073 57.406624 57.407459 57.402715 57.403017 57.398316 57.400712 57.394891 57.395524 57.383116 57.383463 57.403139 57.402769 57.380487 57.381212 80.070676 80.071371 80.068898 80.068869 1.290892850150D+03 PT12186.100S 2017-10-16T16:42:37.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15914 0.83113 0.81706 0.76101 1.01394 1.03480 1.05444 0.23494 0.21115 0.26577 1.15919 0.83108 0.82013 0.77831 0.97962 0.98618 1.12505 0.16092 0.18665 0.34562 1.15972 0.83032 0.88344 0.74993 0.90033 1.06857 0.96726 0.00018 0.22957 0.22685 1.15972 0.83033 0.88434 0.74574 1.08871 0.91078 0.93577 0.29013 -0.02067 0.19481 1.17425 0.81373 0.74578 0.46586 0.88635 0.88370 0.87082 -0.03930 -0.07761 -0.03264 1.17425 0.81371 0.74599 0.46284 0.89370 0.90058 0.84727 -0.14060 -0.06962 0.07139 1.17432 0.81423 0.73012 0.64570 0.82862 0.87301 0.92827 0.12690 0.13848 0.16067 1.17434 0.81419 0.73164 0.64331 0.87530 0.86349 0.88819 0.14196 0.17257 0.12939 1.17439 0.81389 0.76618 0.30342 0.90791 0.82272 0.84456 -0.00984 -0.04457 0.09615 1.17440 0.81388 0.76768 0.31260 0.83026 0.92591 0.81608 0.03790 -0.05509 0.02905 1.17435 0.81374 0.75968 0.41831 0.86519 0.89680 0.82905 0.09656 0.07891 0.16583 1.17435 0.81375 0.75990 0.41441 0.87505 0.86410 0.85135 0.11847 0.07720 0.12572 1.17431 0.81375 0.75376 0.44534 0.88749 0.88621 0.85114 0.00924 -0.17101 -0.03050 1.17431 0.81374 0.75233 0.45807 0.88820 0.89685 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53 54 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 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 -0.383372 -0.372733 -0.016170 -0.019681 0.309077 0.300482 -0.420324 -0.434391 0.325191 0.347324 -0.098438 -0.074314 0.380276 0.338670 -0.598291 -0.533048 0.413244 0.416466 -0.568308 -0.578627 -0.332581 -0.336001 -0.429546 -0.407820 -0.405360 -0.412616 -0.402083 -0.403952 -0.246335 -0.260240 -0.239715 -0.238947 0.226125 0.243317 0.231414 0.218751 0.288002 0.311621 0.203024 0.220615 0.274039 0.271788 0.259558 0.212264 0.243093 0.260051 0.250258 0.248617 0.252728 0.231564 0.234123 0.235207 0.234104 0.231903 0.00000 -9.96911 -9.96090 -9.96073 -9.93765 -9.93660 -9.93041 -9.92850 -9.92793 -9.92646 -9.92452 -9.92147 -9.92100 -9.91968 -9.91887 -9.91605 -9.91320 -9.91280 -9.91187 -9.91029 -9.90916 -9.90880 -9.90866 -9.90708 -9.90557 -9.90377 -9.90186 -9.90166 -0.89030 -0.87584 -0.85102 -0.84846 -0.79578 -0.79298 -0.75259 -0.74538 -0.73305 -0.72072 -0.70414 -0.69925 -0.68444 -0.67829 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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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15905 0.83126 0.80978 0.73514 1.04335 1.08611 0.99914 0.26590 0.29308 0.18449 1.15905 0.83123 0.81068 0.74316 1.07369 0.98009 1.07585 0.29139 0.17193 0.25652 1.15978 0.83026 0.88808 0.76375 0.90731 0.94815 1.06144 0.02057 0.21988 0.23102 1.15978 0.83027 0.88809 0.76244 0.99567 0.92642 0.99498 0.27429 -0.05810 0.25466 1.17428 0.81376 0.74424 0.48202 0.87286 0.84465 0.90493 -0.02105 0.07584 -0.21693 1.17428 0.81375 0.74444 0.47950 0.85259 0.91547 0.85574 0.01397 -0.18704 0.00184 1.17431 0.81425 0.73025 0.64490 0.83215 0.84896 0.95625 0.09450 0.11625 0.20690 1.17432 0.81423 0.73304 0.62727 0.87494 0.88980 0.86985 0.09942 0.17989 0.14022 1.17441 0.81393 0.76674 0.30222 0.89625 0.81565 0.85131 -0.02092 0.06985 -0.00283 1.17440 0.81394 0.76658 0.31105 0.80654 0.94920 0.81012 0.08838 -0.10873 0.02990 1.17438 0.81378 0.76018 0.42572 0.87409 0.84495 0.85844 0.06665 0.13388 0.13086 1.17438 0.81378 0.75983 0.42673 0.84511 0.87797 0.85458 0.15013 0.05161 0.13012 1.17435 0.81379 0.75297 0.45834 0.87905 0.83360 0.89496 0.00673 0.01540 -0.21812 1.17435 0.81378 0.75314 0.45884 0.83977 0.92345 0.84470 -0.05625 -0.08392 -0.05457 1.17431 0.81390 0.74229 0.59888 0.88074 0.84242 0.90540 0.21012 0.23366 0.19072 1.17431 0.81388 0.74334 0.60294 0.85012 0.92205 0.85549 0.21395 0.18299 0.22929 1.17435 0.81381 0.75500 0.45197 0.88205 0.83113 0.89509 0.00817 0.02661 -0.25317 1.17436 0.81381 0.75513 0.45348 0.83615 0.92970 0.84171 -0.05077 -0.11426 -0.05371 1.17437 0.81389 0.75173 0.59044 0.86745 0.82787 0.92003 0.20653 0.24889 0.15703 1.17436 0.81388 0.75130 0.59157 0.84519 0.92092 0.85002 0.23621 0.12725 0.24566 1.17426 0.81408 0.74194 0.53322 0.90227 0.86474 0.88830 0.14718 0.23519 0.00643 1.17426 0.81411 0.73943 0.53162 0.87589 0.90445 0.87532 0.16871 0.06066 0.19562 1.17438 0.81401 0.75220 0.54862 0.87299 0.83745 0.90322 0.13158 0.21602 0.18351 1.17438 0.81401 0.75268 0.55061 0.84856 0.91050 0.85428 0.22398 0.07967 0.22145 1.17438 0.81400 0.75373 0.54970 0.86570 0.82487 0.92001 0.11967 0.19438 0.19298 1.17438 0.81400 0.75358 0.54903 0.84216 0.92381 0.84514 0.21328 0.09237 0.20132 1.17444 0.81408 0.76876 0.51785 0.85823 0.79654 0.92268 0.16755 0.19666 0.18614 1.17443 0.81409 0.76790 0.51138 0.81824 0.94231 0.81818 0.20175 0.14510 0.20119 1.17441 0.81414 0.75401 0.53390 0.88142 0.82235 0.89977 0.13850 0.13091 0.09603 1.17441 0.81414 0.75419 0.53431 0.82907 0.94054 0.83405 0.11316 0.15196 0.09857 1.17441 0.81414 0.75406 0.53635 0.88579 0.82953 0.88848 0.16270 0.19599 0.00024 1.17441 0.81414 0.75432 0.53677 0.83230 0.93038 0.84049 0.15032 0.04653 0.16067 0.51313 0.26359 0.51276 0.23348 0.51392 0.26110 0.51254 0.26491 0.50062 0.19851 0.49812 0.18706 0.52011 0.28589 0.51922 0.28166 0.51127 0.21854 0.51144 0.21975 0.51403 0.24696 0.51613 0.26700 0.51672 0.24659 0.51636 0.24373 0.51547 0.23763 0.51555 0.23854 0.51666 0.24306 0.51752 0.25096 0.51601 0.25554 0.51593 0.25504 0.51585 0.25460 0.51588 0.25502 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 52 53 54 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 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 -0.407291 -0.393586 -0.030255 -0.028486 0.325384 0.335452 -0.418724 -0.402990 0.333395 0.358618 -0.082937 -0.084235 0.388934 0.386710 -0.592452 -0.588361 0.414991 0.414404 -0.558226 -0.556375 -0.307601 -0.340057 -0.433976 -0.430121 -0.409413 -0.409073 -0.402923 -0.394561 -0.245436 -0.244405 -0.241703 -0.240336 0.223275 0.253756 0.224980 0.222550 0.300872 0.314823 0.194005 0.199123 0.270191 0.268805 0.239008 0.216872 0.236697 0.239912 0.246906 0.245916 0.240284 0.231517 0.228452 0.229039 0.229548 0.229102 0.00000 1.04056760e+00 1.51896866e-01 2.54795741e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6449 0.3861 6.4763 7.0062 -195.3550 -170.7409 -176.4640 7.7623 12.1134 16.1116 -14.5017 10.1124 4.3893 7.7623 12.1134 16.1116 207.8754 -16.9907 131.3096 17.8200 -146.7303 39.7513 18.9360 2.4614 46.2067 -23.4128 -17752.9422 -4231.5702 -2605.3136 645.9200 -1062.7033 947.2484 -350.9898 -1375.1177 -493.0751 -3641.2617 -3130.6524 -1162.2536 70.6833 -544.9096 391.8644 0 -1297.4769154 5.495E-9 2.053E-5 -10.7816627,7.5183475,3.2633152,5.771064,9.0060334,11.9785714 C01 [X(C28H22N4)] 1.0405676 0.1518969 2.5479574 @ 0.000004076 -0.000043616 0.000068361 -0.000078436 -0.000009597 0.000009320 0.000013731 0.000011247 0.000005801 -0.000001798 0.000007628 0.000008709 -0.000003562 -0.000043634 0.000034667 -0.000006267 -0.000052808 0.000006857 -0.000008969 -0.000014698 -0.000033633 0.000019363 -0.000041240 0.000016141 -0.000056156 0.000054085 -0.000026031 -0.000001024 0.000053438 -0.000003392 0.000011915 0.000000515 -0.000029989 0.000001837 0.000006049 -0.000005537 0.000004454 0.000003230 0.000014894 0.000009307 0.000003279 0.000015298 0.000024252 -0.000013705 -0.000022558 -0.000019969 0.000035093 -0.000002391 -0.000011872 0.000009502 -0.000022076 -0.000012478 0.000032983 -0.000009689 0.000000191 0.000001549 0.000019469 0.000002354 -0.000019193 0.000016298 0.000038342 -0.000021181 0.000009258 -0.000016911 -0.000023779 -0.000020164 -0.000008593 0.000000152 -0.000009347 -0.000004907 0.000007304 -0.000006644 0.000003852 0.000002824 -0.000002714 -0.000002424 -0.000004057 0.000003930 -0.000034184 0.000010319 0.000025850 0.000002025 0.000016619 0.000038485 0.000001902 -0.000009967 -0.000016720 0.000004071 0.000003260 -0.000001316 -0.000003127 0.000006676 -0.000001545 -0.000002719 0.000010036 0.000006979 0.000003355 -0.000029636 -0.000006821 -0.000015097 0.000047605 -0.000014595 0.000007440 -0.000001228 0.000033318 0.000026809 -0.000001758 -0.000012279 0.000030059 0.000022213 -0.000023637 0.000080297 -0.000035048 -0.000022924 -0.000012738 -0.000003718 -0.000003215 -0.000001860 0.000007872 0.000023235 0.000000252 0.000000093 -0.000003384 0.000003144 0.000003991 -0.000000784 0.000005479 0.000028112 -0.000009033 0.000005470 -0.000012193 0.000000488 0.000012352 -0.000006908 -0.000004402 0.000003485 -0.000009129 -0.000005452 0.000007587 -0.000003427 -0.000000116 -0.000000592 -0.000010156 -0.000001387 0.000001858 -0.000002484 -0.000000642 -0.000010464 0.000000151 -0.000016063 -0.000008154 0.000006923 -0.000000283 0.000006727 0.000007731 0.000011041 -0.000005829 -0.000003282 -0.000021506 -0.000007856 0.000015963 -0.000008131 392.3263999999997 AuxInfo=1/0/N:29,30,31,32,23,24,25,26,21,22,27,28,7,8,15,16,19,20,13,14,17,18,5,6,9,10,11,12,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2/rA:54NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s5;s2s6;s3s5;s4s6;;;s5s13;s6s14;s13;s14;s11s17;s12s18;s9;s10;s13;s14;s17;s18;s3s21;s4s22;s23;s24;s25s29;s26s30;s7;s7;s8;s8;s1;s2;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000182801 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C28H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.3263999999997 0 1 AuxInfo=1/0/N:29,30,31,32,23,24,25,26,21,22,27,28,7,8,15,16,19,20,13,14,17,18,5,6,9,10,11,12,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2/rA:54NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s5;s2s6;s3s5;s4s6;;;s5s13;s6s14;s13;s14;s11s17;s12s18;s9;s10;s13;s14;s17;s18;s3s21;s4s22;s23;s24;s25s29;s26s30;s7;s7;s8;s8;s1;s2;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22790.inp" -scrdir="/scratch/" chk=000182801-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 000182801 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000053 0.062724 0.023565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2808.1353420400 364 856 364 109 109 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 54 54 54 1.00e+00 60 F C28H22N4 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 0 0 0 392.3263999999997 AuxInfo=1/0/N:29,30,31,32,23,24,25,26,21,22,27,28,7,8,15,16,19,20,13,14,17,18,5,6,9,10,11,12,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2/rA:54NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s5;s2s6;s3s5;s4s6;;;s5s13;s6s14;s13;s14;s11s17;s12s18;s9;s10;s13;s14;s17;s18;s3s21;s4s22;s23;s24;s25s29;s26s30;s7;s7;s8;s8;s1;s2;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2241740 0.0689684 0.0578252 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= 27966 NPrTT= 144654 LenC2= 21746 LenP2D= 65449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 2.83D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 344 344 344 344 344 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1297.09975024460 -1297.23115686202 -0.131406617422 -1297.26661302377 -0.035456161751 -1296.69040897846 0.576204045315 -1297.42448505791 -0.734076079450 -1297.47226139999 -0.047776342078 -1297.47667984954 -0.004418449556 -1297.47679439944 -0.000114549894 -1297.47686421631 -0.000069816877 -1297.47687346830 -0.000009251986 -1297.47690100597 -0.000027537670 -1297.47694056003 -0.000039554057 -1297.47693041414 0.000010145888 -1297.47694114776 -0.000010733621 -1297.47694162995 -0.000000482190 -1297.47694163178 -0.000000001835 -1297.47694163211 -0.000000000328 -1297.47694163236 -0.000000000246 -1297.47694163239 -0.000000000029 -1297.47694163 19 1.290892707280e+03 -8.629908564794e+03 3.233403573842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421114 IEndB= 421114 NGot= 939524096 MDV= 939252483 LenX= 939252483 LenY= 939119546 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523188 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= 640000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 1.49D+03 1.88D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 3.40D+02 3.62D+00. 162 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 1.84D+00 9.75D-02. 162 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 9.01D-04 2.56D-03. 128 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 2.50D-07 4.09D-05. 21 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 4.21D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 1.06D-14 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-13 Solved reduced A of dimension 800 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.078 12.460 423.058 -91.802 6.963 223.850 903.041 36.923 962.393 -290.187 52.278 504.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13128.100S 2017-10-16T17:37:40.000+02:00 -14.03924 -14.03696 -13.98071 -13.97965 -9.96973 -9.96911 -9.96090 -9.96072 -9.93764 -9.93660 -9.93042 -9.92850 -9.92794 -9.92646 -9.92452 -9.92148 -9.92101 -9.91968 -9.91888 -9.91606 -9.91321 -9.91280 -9.91188 -9.91030 -9.90917 -9.90880 -9.90867 -9.90709 -9.90557 -9.90378 -9.90186 -9.90167 -0.89030 -0.87584 -0.85102 -0.84847 -0.79579 -0.79299 -0.75259 -0.74539 -0.73305 -0.72073 -0.70413 -0.69926 -0.68444 -0.67829 -0.67295 -0.65287 -0.65043 -0.61728 -0.59435 -0.58774 -0.57286 -0.56980 -0.55123 -0.54735 -0.54364 -0.54070 -0.50493 -0.50285 -0.49923 -0.49354 -0.47930 -0.47319 -0.45270 -0.44484 -0.42931 -0.42842 -0.42608 -0.42131 -0.41608 -0.41115 -0.40683 -0.40148 -0.40010 -0.39249 -0.39039 -0.37830 -0.37723 -0.37383 -0.37149 -0.36903 -0.36734 -0.36352 -0.35619 -0.34181 -0.34055 -0.33921 -0.33761 -0.33634 -0.33457 -0.30970 -0.30422 -0.30240 -0.29865 -0.29775 -0.29542 -0.28077 -0.27858 -0.25819 -0.25430 -0.22622 -0.22461 -0.21456 -0.20416 -0.19493 -0.19388 -0.17880 -0.17214 -0.09389 -0.09173 -0.04907 -0.04716 -0.03533 -0.03312 -0.00484 -0.00207 0.01585 0.01794 0.02969 0.03610 0.06506 0.08218 0.09271 0.09476 0.09509 0.09826 0.10189 0.10419 0.10821 0.11038 0.11865 0.12181 0.12622 0.12745 0.13063 0.13247 0.13347 0.13795 0.13925 0.14140 0.14538 0.14963 0.15469 0.16929 0.17218 0.17644 0.18164 0.18942 0.19137 0.19648 0.19998 0.20661 0.20912 0.21359 0.22175 0.22381 0.22892 0.23072 0.23450 0.24293 0.24543 0.25189 0.25250 0.25287 0.25562 0.25831 0.26765 0.26857 0.27281 0.27404 0.27712 0.27975 0.28647 0.29133 0.29412 0.30073 0.30297 0.30607 0.30855 0.31313 0.31839 0.32387 0.32530 0.32754 0.33117 0.33377 0.33999 0.34632 0.34932 0.35287 0.35430 0.35892 0.36026 0.36398 0.36591 0.36883 0.37089 0.37345 0.37526 0.37916 0.38125 0.38494 0.38652 0.38826 0.38985 0.39466 0.39730 0.39915 0.40163 0.40618 0.40773 0.41533 0.42001 0.42170 0.42283 0.42360 0.42935 0.43410 0.43482 0.43755 0.44095 0.44610 0.45543 0.46210 0.46864 0.47249 0.47936 0.48085 0.49271 0.49557 0.50725 0.52280 0.52549 0.53064 0.53749 0.54086 0.55175 0.55525 0.55542 0.56325 0.56933 0.57807 0.58580 0.58846 0.59078 0.60054 0.60091 0.60838 0.62024 0.63160 0.63423 0.63791 0.64187 0.65624 0.65831 0.66845 0.67224 0.68740 0.68980 0.69514 0.70028 0.71414 0.74656 0.75527 0.75910 0.76889 0.77787 0.78055 0.78870 0.81574 0.83068 0.83278 0.84358 0.84918 0.85842 0.87866 0.90200 0.90547 0.91030 0.92154 0.92749 0.94078 0.94837 0.95016 0.95484 0.96711 0.97173 0.98804 0.98976 0.99231 0.99867 1.00270 1.02096 1.03735 1.04078 1.04959 1.05441 1.06063 1.07996 1.09315 1.10082 1.13651 1.14165 1.14687 1.15111 1.15225 1.16711 1.17735 1.18063 1.19556 1.20896 1.21995 1.23788 1.24086 1.24527 1.27273 1.28691 1.29440 1.29643 1.37088 1.38601 1.39015 1.40409 1.42893 1.44378 1.45660 1.46646 1.50572 1.50909 1.53537 1.55993 22.26048 22.26573 22.45029 22.45176 22.49302 22.51130 22.52183 22.55944 22.56252 22.56618 22.57041 22.59015 22.60656 22.60996 22.64451 22.65155 22.68582 22.68944 22.69367 22.70042 22.72957 22.73787 22.76473 22.76752 22.77636 22.77937 22.80145 22.80521 31.51781 31.53030 31.56641 31.56864 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 52 53 54 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 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 -0.407549 -0.393600 -0.030279 -0.028405 0.325523 0.335470 -0.418376 -0.403321 0.333584 0.358747 -0.082939 -0.084420 0.388862 0.386675 -0.592452 -0.588300 0.414742 0.414361 -0.558028 -0.556306 -0.307757 -0.340041 -0.433856 -0.430190 -0.409373 -0.409046 -0.402953 -0.394636 -0.245477 -0.244372 -0.241674 -0.240310 0.223264 0.253665 0.225061 0.222539 0.300880 0.314822 0.193985 0.199126 0.270166 0.268801 0.239041 0.216857 0.236681 0.239941 0.246911 0.245930 0.240321 0.231517 0.228487 0.229042 0.229552 0.229105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 C C C C C C C -0.106669 -0.078779 -0.030279 -0.028405 0.325523 0.335470 0.058553 0.044279 0.333584 0.358747 -0.082939 -0.084420 0.388862 0.386675 -0.398467 -0.389174 0.414742 0.414361 -0.287862 -0.287506 -0.068716 -0.123183 -0.197175 -0.190249 -0.162462 -0.163116 -0.162632 -0.163118 -0.016990 -0.015330 -0.012121 -0.011205 0.00000 1.47659570e+00 -1.27317267e+00 -1.94846755e+00 4.73078259e+02 1.24596180e+01 4.23058050e+02 -9.18024463e+01 6.96345753e+00 2.23849895e+02 -4.7860 -3.3278 -0.0009 0.0003 0.0007 6.0793 9.5098 12.0784 20.1205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4786 10.4138 20.0480 41.6670 50.2675 63.9484 78.9493 97.1638 99.6777 144.4963 159.7565 179.9375 186.9027 229.0930 249.4278 252.5337 275.6858 288.7791 291.7066 303.3311 315.5676 370.7576 381.5574 385.6007 386.1231 404.2660 418.0477 430.0522 449.4635 468.3036 476.3804 480.2052 505.5259 507.3557 519.3627 539.1527 541.9317 577.9981 580.7130 583.0619 586.5508 618.8751 619.1548 624.1589 630.6386 655.3392 656.8342 723.5853 724.7973 753.4471 755.1697 768.0370 768.8503 780.7597 781.9113 783.5791 786.2908 811.1439 824.5065 826.3140 834.6851 845.8709 849.3995 869.9835 883.3677 886.4529 907.3460 908.3380 912.3558 924.8265 926.0062 942.7719 949.3691 967.6029 969.5140 990.2031 991.5364 1002.0414 1009.0660 1015.3201 1016.3649 1047.9716 1069.4964 1079.7242 1119.8436 1122.7479 1150.0498 1152.7288 1168.4435 1169.1430 1171.5975 1172.3155 1227.3654 1235.3535 1235.7919 1248.0688 1252.3616 1269.7248 1284.7614 1285.4607 1309.3854 1310.2720 1324.8282 1328.2167 1345.5934 1350.6735 1360.2513 1362.8331 1371.5065 1375.0685 1396.0963 1397.3977 1415.4732 1417.7165 1436.4003 1437.0265 1445.1617 1445.4189 1466.2620 1469.4271 1470.5857 1471.8039 1506.2082 1507.5646 1545.7219 1551.3067 1559.1360 1563.3425 1578.2050 1582.3582 1610.0168 1610.1830 1639.0471 1639.8212 2987.2486 2997.5633 3050.7611 3067.3684 3094.9223 3108.9127 3110.3911 3116.4396 3119.9005 3120.6770 3127.7247 3128.0317 3143.7849 3144.4721 3152.6859 3152.9746 3162.6428 3162.8216 3163.0425 3173.4192 3580.4365 3587.1876 5.8577 6.3670 6.1508 4.9259 4.9165 4.8079 4.4429 4.7444 4.9518 4.6942 4.1869 4.1436 4.3236 4.2488 4.2376 3.8001 4.0780 4.3667 4.2162 4.1178 3.9471 2.0808 2.1270 5.6105 5.5189 3.0617 1.9610 1.6400 4.6827 4.7730 2.2670 2.2127 3.4583 3.4647 2.4383 5.9959 5.4869 5.3814 3.7283 3.6545 4.6815 6.5641 6.4207 4.1798 4.1776 5.5969 5.4663 5.1963 5.3457 1.3097 1.3106 3.8056 3.6876 2.0456 2.0791 3.7461 4.2174 1.4787 2.3982 1.9203 4.3554 1.5972 1.5623 3.6015 1.7118 1.6955 4.5546 5.5184 2.5651 1.6853 1.7155 1.4749 1.4335 1.4053 1.4032 1.3477 1.3458 3.9037 3.7065 2.2812 2.3170 2.3646 2.3200 2.3151 2.2944 2.4567 1.6803 1.7476 1.4799 1.4885 1.0912 1.0874 1.2482 1.6628 1.6006 2.0214 2.1337 1.3313 1.6700 1.6604 2.3723 2.5323 2.6157 2.7074 1.3078 1.9293 2.0310 1.4968 2.1058 1.9330 4.0629 4.1264 2.2512 2.2001 5.0862 5.0944 3.2443 3.1837 1.2081 1.3251 2.4557 1.6334 2.8671 3.0020 3.6459 4.2073 5.4883 4.2131 5.4194 5.9549 5.7333 5.6740 6.8158 6.7869 1.0617 1.0620 1.1026 1.1012 1.0889 1.0891 1.0895 1.0870 1.0901 1.0860 1.0874 1.0880 1.0951 1.0954 1.0918 1.0918 1.0971 1.1001 1.0964 1.0933 1.0758 1.0762 0.0002 0.0004 0.0015 0.0050 0.0073 0.0116 0.0163 0.0264 0.0290 0.0577 0.0630 0.0790 0.0890 0.1314 0.1553 0.1428 0.1826 0.2146 0.2114 0.2232 0.2316 0.1685 0.1825 0.4915 0.4848 0.2948 0.2019 0.1787 0.5574 0.6167 0.3031 0.3006 0.5207 0.5255 0.3875 1.0269 0.9494 1.0592 0.7408 0.7320 0.9489 1.4813 1.4502 0.9594 0.9789 1.4162 1.3895 1.6030 1.6546 0.4380 0.4404 1.3226 1.2843 0.7347 0.7489 1.3552 1.5363 0.5732 0.9605 0.7725 1.7878 0.6733 0.6641 1.6060 0.7870 0.7850 2.2093 2.6826 1.2580 0.8493 0.8667 0.7723 0.7612 0.7752 0.7771 0.7786 0.7795 2.3094 2.2236 1.3856 1.4102 1.5301 1.5635 1.5902 1.6952 1.8246 1.3094 1.3682 1.1904 1.1988 0.8825 0.8805 1.1079 1.4951 1.4402 1.8551 1.9717 1.2646 1.6241 1.6166 2.3963 2.5614 2.7049 2.8141 1.3952 2.0737 2.2141 1.6380 2.3338 2.1535 4.6657 4.7475 2.6575 2.6053 6.1829 6.1983 3.9921 3.9190 1.5304 1.6858 3.1290 2.0847 3.8323 4.0198 5.1324 5.9656 7.8606 6.0668 7.9529 8.7849 8.7562 8.6674 10.7882 10.7526 5.5822 5.6221 6.0461 6.1045 6.1451 6.2020 6.2101 6.2199 6.2517 6.2314 6.2678 6.2724 6.3766 6.3815 6.3936 6.3947 6.4652 6.4840 6.4630 6.4871 8.1255 8.1596 1.4056 0.6034 0.0891 0.2288 0.2829 0.2193 2.9923 0.3769 1.1249 1.2384 1.1427 0.1796 1.9683 1.4999 0.3852 0.5180 1.2399 0.2483 1.7617 0.6911 0.9576 5.3326 41.1437 1.3429 5.5515 1.5815 32.8231 59.5022 17.6510 3.2735 56.8751 89.7341 0.7187 0.5980 18.3329 0.4248 0.1662 3.4206 0.3511 0.1761 4.4270 3.0499 2.5195 0.2803 0.0259 1.2497 1.1184 14.3618 13.2345 43.8852 44.9544 0.4200 1.1149 3.9583 9.4698 4.0728 4.1201 44.8740 33.0997 33.6745 19.0435 14.7929 11.6466 4.7461 53.1053 49.7815 0.9917 0.7278 6.1207 6.3973 12.7155 4.4917 1.9919 11.1764 11.0129 0.3372 0.2008 6.2077 3.1069 4.3530 3.5386 4.9404 2.3598 1.6592 10.1604 4.2216 14.5153 13.3842 2.4187 1.9716 0.0166 0.0846 17.6385 6.8617 3.8501 4.7469 21.1117 31.7750 1.6402 1.2533 4.4092 2.2239 12.3333 18.4806 41.8889 166.5359 16.6994 15.2971 34.9468 20.0590 51.9550 26.4464 35.4748 21.7196 6.9297 5.1801 0.2988 0.9108 26.4206 15.7195 10.2441 13.2579 35.2087 18.2064 334.8332 133.6467 76.0292 153.0712 62.3937 160.6180 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