Gaussian 09 GINC-KIMIK2033 CBGUSER 000052673 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2808999999998 0 1 AuxInfo=1/0/N:27,25,26,21,22,18,19,23,24,16,17,14,15,11,12,13,4,5,20,9,10,3,7,8,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.3,24.3/rA:53NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s20;s20;s23;s24;s25s26;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31612.inp" -scrdir="/scratch/" chk=000052673.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052673 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 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 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 4 5 6 3 13 34 4 5 28 29 30 31 32 7 8 33 9 14 10 15 11 16 12 17 12 35 36 37 38 20 39 40 18 41 19 42 21 43 22 44 21 45 22 46 23 24 47 48 25 49 26 50 27 51 27 52 53 1.4835 1.4834 1.4683 1.4406 1.4553 1.0205 1.5352 1.5352 1.0982 1.0978 1.095 1.0952 1.0982 1.5246 1.5189 1.1012 1.4109 1.4163 1.4058 1.4069 1.5149 1.4151 1.5038 1.4044 1.5241 1.0989 1.0989 1.098 1.0945 1.5056 1.0984 1.0979 1.3937 1.0885 1.3948 1.0878 1.3928 1.0891 1.3937 1.0873 1.3845 1.0857 1.3899 1.086 1.388 1.3879 1.0856 1.0859 1.3949 1.0864 1.3949 1.0864 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 4 4 5 3 3 13 2 2 2 4 4 5 1 1 1 3 3 29 1 1 1 3 3 31 1 1 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 12 9 9 9 12 12 35 10 10 10 11 11 37 2 2 2 20 20 39 7 7 18 8 8 19 9 9 21 10 10 22 14 14 21 15 15 22 13 13 23 16 16 18 17 17 19 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 5 6 6 13 34 34 4 5 28 5 28 28 3 29 30 29 30 30 3 31 32 31 32 32 7 8 33 8 33 33 9 14 14 10 15 15 11 16 16 12 17 17 12 35 36 35 36 36 11 37 38 37 38 38 20 39 40 39 40 40 18 41 41 19 42 42 21 43 43 22 44 44 21 45 45 22 46 46 23 24 24 18 47 47 19 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 88.4569 110.8583 110.8603 110.9958 112.742 108.9753 112.7552 112.7552 115.6658 84.7545 112.6634 114.447 88.314 117.0045 114.4817 113.0117 114.6943 108.4172 88.3196 114.1356 116.7699 114.6239 114.297 107.9383 111.2332 112.1881 108.636 115.5127 105.1438 103.3527 125.8962 115.7927 118.2712 121.9712 119.2423 118.7695 126.7809 118.5226 114.6514 120.5631 119.7129 119.705 119.3828 107.4595 107.3457 106.3869 108.9477 106.6703 111.3848 109.3818 110.935 108.2366 111.5712 105.0847 111.8781 110.4892 110.5537 108.9548 108.8549 105.9139 122.0775 120.3145 117.6063 121.0342 120.5799 118.3855 122.0586 119.778 118.1633 120.7277 120.4067 118.8645 119.5592 120.1369 120.3037 119.9165 119.9998 120.0835 119.5004 119.4993 121.0004 119.4923 120.1729 120.3348 119.8391 120.0444 120.1163 119.4969 121.0955 119.4076 119.5042 121.0913 119.4043 119.9986 120.0052 119.9961 119.9898 120.0116 119.9986 120.0101 119.9933 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 13 13 13 34 34 34 3 3 3 34 34 34 2 2 2 5 5 5 28 28 28 2 2 2 4 4 4 28 28 28 1 1 8 8 33 33 1 1 7 7 33 33 6 6 14 14 6 6 9 9 6 6 15 15 6 6 10 10 7 7 7 16 16 16 7 7 11 11 8 8 8 17 17 17 8 8 12 12 9 9 9 35 35 35 36 36 36 2 2 39 39 40 40 7 7 41 41 8 8 42 42 9 9 43 43 10 10 44 44 14 14 45 45 15 15 46 46 13 13 24 24 13 13 23 23 20 20 49 49 20 20 50 50 23 23 51 51 24 24 52 52 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 3 29 30 3 29 30 3 31 32 3 31 32 7 8 33 7 8 33 4 5 28 4 5 28 20 39 40 20 39 40 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 9 14 9 14 9 14 10 15 10 15 10 15 11 16 11 16 18 41 18 41 12 17 12 17 19 42 19 42 12 35 36 12 35 36 21 43 21 43 11 37 38 11 37 38 22 44 22 44 10 37 38 10 37 38 10 37 38 23 24 23 24 23 24 21 45 21 45 22 46 22 46 18 47 18 47 19 48 19 48 16 47 16 47 17 48 17 48 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 24.1588 -90.9252 140.6361 135.9323 20.8484 -107.5904 -24.1592 -140.4947 92.3447 -135.9308 107.7337 -19.4269 179.9956 48.8861 -64.7393 -83.4377 145.4528 31.8274 179.5033 85.5798 -48.8042 -57.9141 -151.8376 73.7784 -179.7316 58.6864 -58.2319 55.5301 -66.052 177.0297 -135.8903 -17.1377 107.8285 -23.3894 95.3632 -139.6706 90.9432 -150.3043 -25.338 135.8923 -108.2238 17.1318 23.3914 139.2753 -95.3691 -89.1473 26.7366 152.0922 -85.307 92.3461 44.0653 -138.2816 157.2854 -25.0614 66.8383 -111.6397 -62.0669 119.4552 -176.3214 5.2007 -3.3393 179.2439 179.06 1.6432 -179.0188 1.4601 -1.1773 179.3016 3.1034 -178.4878 -178.4117 -0.0029 178.5809 -1.1852 0.0539 -179.7122 16.2368 137.3352 -108.2535 -166.2604 -45.162 69.2493 -1.2204 178.7753 -178.9441 1.0516 67.9294 -172.4647 -56.9993 -110.4795 9.1264 124.5918 0.0197 -179.5863 178.4422 -1.1638 -66.7288 172.9882 57.8432 171.6374 51.3544 -63.7906 56.986 -63.297 -178.442 -90.0125 89.9981 32.4491 -147.5403 147.5137 -32.4758 0.1898 -179.6623 179.7232 -0.1288 -0.1216 -179.9808 179.6496 -0.2097 0.2294 -179.7716 -179.7663 0.2327 -0.0869 -179.9312 179.5251 -0.3192 0.2961 -179.7029 -179.8521 0.1489 0.1368 179.981 179.996 -0.1599 -179.9803 0.1154 0.009 -179.8953 179.9882 -0.1318 -0.0011 179.8789 -0.0104 -179.9772 179.8955 -0.0713 -0.0054 179.9645 -179.8874 0.0825 0.004 -179.9808 179.9708 -0.014 0.0039 179.9888 -179.966 0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18831 LenP2D= 57676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.61D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00504 0.00522 0.00574 0.00878 0.00945 0.01049 0.01183 0.01220 0.01342 0.01501 0.01620 0.01680 0.02010 0.02011 0.02034 0.02071 0.02077 0.02089 0.02102 0.02154 0.02159 0.02163 0.02175 0.02178 0.02184 0.02192 0.02200 0.02206 0.02210 0.02214 0.02219 0.02246 0.02419 0.02460 0.02580 0.02606 0.03277 0.03776 0.04697 0.04801 0.04879 0.05012 0.05097 0.05242 0.05393 0.05871 0.06348 0.06466 0.06572 0.06646 0.06775 0.07206 0.07685 0.07836 0.08856 0.09242 0.09347 0.09801 0.10032 0.10379 0.11366 0.11727 0.12089 0.13550 0.14593 0.15602 0.15848 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16005 0.16044 0.17923 0.20876 0.21483 0.21778 0.21983 0.22001 0.22002 0.22033 0.22134 0.22616 0.22643 0.23027 0.23411 0.23701 0.24547 0.24687 0.24890 0.26530 0.27130 0.28712 0.29538 0.29737 0.30400 0.31219 0.31835 0.32002 0.32926 0.33221 0.33679 0.33795 0.33816 0.33850 0.33894 0.33903 0.33946 0.34024 0.34229 0.34380 0.34554 0.34900 0.34989 0.35053 0.35101 0.35174 0.35236 0.35256 0.35267 0.35274 0.35275 0.35284 0.35310 0.35322 0.36356 0.38046 0.39135 0.39919 0.40326 0.41349 0.41520 0.42587 0.42926 0.43129 0.44290 0.44799 0.45524 0.45594 0.45835 0.45935 0.45993 0.46799 0.46951 0.47015 0.47331 0.47600 RFO step: Lambda=-8.49445610D-08. 1 2 0.00123474 0.00000100 0.00000042 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A99 A100 A101 A102 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.85806 2.85878 2.82414 2.77187 2.79806 1.94663 2.95013 2.96257 2.10648 2.10444 2.08363 2.08285 2.10253 2.90661 2.89139 2.11756 2.69993 2.68729 2.69230 2.67265 2.89942 2.68909 2.86743 2.67500 2.92553 2.09469 2.09850 2.09090 2.08831 2.88077 2.11397 2.09791 2.66247 2.07348 2.67154 2.07365 2.66171 2.07489 2.67265 2.07344 2.66926 2.07013 2.66851 2.07054 2.67847 2.68058 2.07083 2.07116 2.67162 2.07399 2.66960 2.06950 2.67197 2.07116 2.67400 2.07163 2.07099 1.58126 2.05606 2.06634 1.99119 1.95665 1.94779 2.02235 2.02589 1.97954 1.51539 1.94269 1.93060 1.54465 1.97465 2.00040 1.92736 2.07197 1.92038 1.54018 1.99724 1.98041 2.08094 1.91489 1.92428 1.92266 1.92246 1.89578 2.00945 1.84945 1.85864 2.18663 2.02447 2.07197 2.11493 2.08255 2.08553 2.21205 2.06090 2.00953 2.09386 2.07502 2.11380 2.07837 1.87612 1.87511 1.88545 1.88876 1.84742 1.95877 1.91336 1.90814 1.88676 1.89873 1.89703 1.95879 1.97137 1.86550 1.90411 1.91083 1.84900 2.13686 2.06665 2.07966 2.11576 2.07896 2.08846 2.13994 2.06370 2.07954 2.11852 2.07519 2.08947 2.07610 2.10007 2.10702 2.08432 2.09727 2.10159 2.10043 2.10802 2.07452 2.08055 2.09794 2.10469 2.08716 2.09667 2.09935 2.10726 2.08623 2.08969 2.10311 2.06859 2.11147 2.09551 2.09237 2.09529 2.09964 2.09117 2.09237 2.08629 2.09807 2.09882 0.32224 -1.62601 2.43600 2.46718 0.51894 -1.70224 -0.32088 -2.44165 1.61245 -2.45726 1.70516 -0.52393 -2.94534 1.10258 -0.92684 -1.07144 2.97648 0.94706 3.07160 1.33120 -0.93296 -0.97607 -2.71647 1.30255 -3.07942 1.04230 -0.98434 0.96374 -1.19772 3.05883 -2.36249 -0.36951 1.87106 -0.31104 1.68193 -2.36068 1.62467 -2.66554 -0.42497 2.35913 -1.87856 0.36338 0.31100 2.35649 -1.68475 -1.63663 0.40886 2.65081 -1.35859 1.76656 0.82793 -2.33011 2.87713 -0.28091 1.05624 -2.06514 -1.13039 2.03142 3.10879 -0.01259 -0.06845 3.11547 3.09000 -0.00926 -3.11942 0.02793 0.00687 -3.12897 0.06123 -3.11403 -3.10061 0.00732 3.12271 -0.02188 0.00099 3.13958 0.24432 2.39341 -1.90841 -2.93853 -0.78944 1.19193 0.00470 3.14120 -3.09943 0.03708 1.19002 -2.99630 -0.91838 -1.91714 0.17972 2.25764 -0.00803 3.13736 3.09950 -0.03830 -1.13942 3.03152 0.97440 2.99927 0.88702 -1.17009 1.00659 -1.10566 3.12040 -2.50788 0.65638 -0.30935 2.85490 1.70678 -1.41215 0.00061 -3.14052 3.13641 -0.00472 -0.00876 3.13766 3.13585 -0.00092 0.00276 3.14099 -3.13370 0.00453 0.00031 -3.14055 3.13808 -0.00278 -0.00540 3.13957 3.13573 -0.00249 0.00806 -3.13427 -3.13837 0.00248 -3.10944 0.03319 0.00992 -3.13064 3.11424 -0.03412 -0.00502 3.12980 -0.00777 3.14075 3.13279 -0.00187 -0.00204 3.14125 -3.13669 0.00660 0.00057 -3.13739 3.13522 -0.00274 0.00429 -3.14093 -3.13900 -0.00104 0.00000 0.00002 0.00002 -0.00003 0.00006 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00044 -0.00103 -0.00098 -0.00087 -0.00169 -0.00164 -0.00153 -0.00112 -0.00120 -0.00134 -0.00056 -0.00064 -0.00078 0.00028 0.00026 0.00036 0.00008 0.00006 0.00015 0.00020 0.00018 0.00027 -0.00008 -0.00019 -0.00008 -0.00009 -0.00020 -0.00009 -0.00024 -0.00035 -0.00024 0.00030 0.00006 0.00005 -0.00018 0.00026 0.00003 -0.00006 0.00015 0.00008 0.00029 -0.00018 0.00003 -0.00076 -0.00044 -0.00052 -0.00020 0.00039 0.00034 0.00018 0.00013 0.00025 0.00018 0.00003 -0.00003 -0.00020 -0.00018 0.00001 0.00002 0.00110 0.00122 0.00123 0.00078 0.00090 0.00091 0.00010 0.00008 0.00039 0.00037 -0.00026 -0.00028 -0.00039 -0.00019 -0.00022 -0.00033 0.00003 0.00001 -0.00003 -0.00006 -0.00055 -0.00047 -0.00046 -0.00065 -0.00058 -0.00056 -0.00061 -0.00053 -0.00052 -0.00017 -0.00022 -0.00009 -0.00014 -0.00012 -0.00017 -0.00005 0.00000 0.00000 0.00005 0.00002 0.00005 0.00000 0.00003 0.00003 0.00008 0.00005 0.00010 -0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00011 -0.00010 -0.00016 -0.00002 -0.00005 -0.00005 -0.00009 0.00026 0.00023 0.00030 0.00027 -0.00027 -0.00045 -0.00031 -0.00050 0.00003 -0.00008 0.00006 -0.00005 -0.00001 0.00021 0.00018 0.00040 -0.00035 -0.00007 -0.00025 0.00003 0.00035 0.00007 0.00012 -0.00016 2.85821 2.85902 2.82435 2.77189 2.79822 1.94670 2.95014 2.96249 2.10651 2.10442 2.08363 2.08283 2.10252 2.90654 2.89139 2.11755 2.69992 2.68730 2.69225 2.67266 2.89941 2.68906 2.86747 2.67500 2.92547 2.09466 2.09853 2.09094 2.08831 2.88071 2.11405 2.09796 2.66249 2.07348 2.67155 2.07364 2.66172 2.07488 2.67266 2.07343 2.66925 2.07013 2.66849 2.07054 2.67846 2.68057 2.07084 2.07116 2.67156 2.07398 2.66965 2.06951 2.67199 2.07117 2.67398 2.07163 2.07098 1.58114 2.05558 2.06606 1.99105 1.95653 1.94748 2.02237 2.02568 1.97950 1.51543 1.94282 1.93068 1.54472 1.97461 2.00029 1.92739 2.07201 1.92040 1.54025 1.99711 1.98037 2.08093 1.91493 1.92433 1.92262 1.92221 1.89577 2.00959 1.84956 1.85868 2.18667 2.02446 2.07194 2.11496 2.08250 2.08555 2.21196 2.06093 2.00958 2.09390 2.07502 2.11377 2.07837 1.87615 1.87514 1.88551 1.88865 1.84740 1.95875 1.91330 1.90816 1.88679 1.89883 1.89696 1.95861 1.97146 1.86564 1.90423 1.91067 1.84900 2.13687 2.06668 2.07962 2.11574 2.07900 2.08844 2.13994 2.06370 2.07954 2.11852 2.07519 2.08947 2.07610 2.10007 2.10702 2.08432 2.09727 2.10159 2.10052 2.10790 2.07456 2.08055 2.09794 2.10470 2.08716 2.09668 2.09934 2.10724 2.08626 2.08968 2.10308 2.06869 2.11140 2.09554 2.09237 2.09525 2.09964 2.09109 2.09245 2.08627 2.09801 2.09890 0.32212 -1.62619 2.43593 2.46648 0.51818 -1.70288 -0.32077 -2.44154 1.61264 -2.45639 1.70602 -0.52299 -2.94517 1.10278 -0.92656 -1.07199 2.97595 0.94662 3.07058 1.33022 -0.93383 -0.97776 -2.71811 1.30102 -3.08054 1.04110 -0.98567 0.96319 -1.19836 3.05805 -2.36220 -0.36925 1.87142 -0.31096 1.68199 -2.36052 1.62487 -2.66536 -0.42469 2.35905 -1.87876 0.36330 0.31091 2.35629 -1.68484 -1.63688 0.40851 2.65057 -1.35829 1.76662 0.82798 -2.33029 2.87740 -0.28087 1.05617 -2.06499 -1.13031 2.03170 3.10861 -0.01256 -0.06921 3.11504 3.08947 -0.00946 -3.11903 0.02827 0.00705 -3.12884 0.06148 -3.11384 -3.10057 0.00729 3.12251 -0.02206 0.00099 3.13960 0.24542 2.39463 -1.90718 -2.93775 -0.78853 1.19284 0.00480 3.14128 -3.09903 0.03745 1.18976 -2.99658 -0.91877 -1.91734 0.17951 2.25732 -0.00800 3.13736 3.09946 -0.03836 -1.13997 3.03104 0.97394 2.99862 0.88644 -1.17066 1.00598 -1.10620 3.11988 -2.50805 0.65616 -0.30945 2.85476 1.70666 -1.41231 0.00056 -3.14052 3.13641 -0.00467 -0.00875 3.13771 3.13585 -0.00088 0.00278 3.14107 -3.13366 0.00463 0.00030 -3.14052 3.13809 -0.00273 -0.00545 3.13946 3.13563 -0.00264 0.00804 -3.13432 -3.13842 0.00239 -3.10917 0.03342 0.01023 -3.13037 3.11398 -0.03458 -0.00533 3.12930 -0.00774 3.14068 3.13285 -0.00192 -0.00205 3.14146 -3.13651 0.00700 0.00022 -3.13746 3.13498 -0.00271 0.00464 -3.14086 -3.13888 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007288 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.940447e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 4 5 6 3 13 34 4 5 28 29 30 31 32 7 8 33 9 14 10 15 11 16 12 17 12 35 36 37 38 20 39 40 18 41 19 42 21 43 22 44 21 45 22 46 23 24 47 48 25 49 26 50 27 51 27 52 53 1.5124 1.5128 1.4945 1.4668 1.4807 1.0301 1.5611 1.5677 1.1147 1.1136 1.1026 1.1022 1.1126 1.5381 1.5301 1.1206 1.4287 1.4221 1.4247 1.4143 1.5343 1.423 1.5174 1.4156 1.5481 1.1085 1.1105 1.1065 1.1051 1.5244 1.1187 1.1102 1.4089 1.0972 1.4137 1.0973 1.4085 1.098 1.4143 1.0972 1.4125 1.0955 1.4121 1.0957 1.4174 1.4185 1.0958 1.096 1.4138 1.0975 1.4127 1.0951 1.4139 1.096 1.415 1.0963 1.0959 -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 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 A99 A100 A101 A102 4 4 5 3 3 13 2 2 2 4 4 5 1 1 1 3 3 29 1 1 1 3 3 31 1 1 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 12 9 9 9 12 12 35 10 10 10 11 11 37 2 2 2 20 20 39 7 7 18 8 8 19 9 9 21 10 10 22 14 14 21 15 15 22 13 13 23 16 16 18 17 17 19 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 5 6 6 13 34 34 4 5 28 5 28 28 3 29 30 29 30 30 3 31 32 31 32 32 7 8 33 8 33 33 9 14 14 10 15 15 11 16 16 12 17 17 12 35 36 35 36 36 11 37 38 37 38 38 20 39 40 39 40 40 18 41 41 19 42 42 21 43 43 22 44 44 21 45 45 22 46 46 23 24 24 18 47 47 19 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 90.5993 117.8037 118.3928 114.087 112.1075 111.6003 115.8722 116.0747 113.4193 86.8254 111.3082 110.615 88.502 113.1393 114.6145 110.4297 118.7153 110.0299 88.2457 114.4334 113.4691 119.2288 109.7151 110.2531 110.1604 110.1486 108.6204 115.1328 105.9655 106.4921 125.2847 115.9936 118.7152 121.1766 119.3215 119.4919 126.7414 118.0811 115.1374 119.9695 118.89 121.1117 119.0817 107.4937 107.4359 108.0283 108.2179 105.8493 112.2291 109.6277 109.3284 108.1035 108.7892 108.6921 112.2306 112.9512 106.8853 109.0976 109.4826 105.9399 122.4331 118.4104 119.1556 121.2242 119.1155 119.6601 122.6094 118.2413 119.1487 121.3824 118.8995 119.7178 118.9518 120.3251 120.7231 119.4225 120.1647 120.4122 120.3457 120.7805 118.8613 119.207 120.2029 120.5898 119.5857 120.1301 120.2841 120.7372 119.5321 119.7307 120.4994 118.5213 120.9782 120.0639 119.8839 120.051 120.3003 119.8154 119.8842 119.5355 120.2103 120.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 13 13 13 34 34 34 3 3 3 34 34 34 2 2 2 5 5 5 28 28 28 2 2 2 4 4 4 28 28 28 1 1 8 8 33 33 1 1 7 7 33 33 6 6 14 14 6 6 9 9 6 6 15 15 6 6 10 10 7 7 7 16 16 16 7 7 11 11 8 8 8 17 17 17 8 8 12 12 9 9 9 35 35 35 36 36 36 2 2 39 39 40 40 7 7 41 41 8 8 42 42 9 9 43 43 10 10 44 44 14 14 45 45 15 15 46 46 13 13 24 24 13 13 23 23 20 20 49 49 20 20 50 50 23 23 51 51 24 24 52 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 3 29 30 3 29 30 3 31 32 3 31 32 7 8 33 7 8 33 4 5 28 4 5 28 20 39 40 20 39 40 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 9 14 9 14 9 14 10 15 10 15 10 15 11 16 11 16 18 41 18 41 12 17 12 17 19 42 19 42 12 35 36 12 35 36 21 43 21 43 11 37 38 11 37 38 22 44 22 44 10 37 38 10 37 38 10 37 38 23 24 23 24 23 24 21 45 21 45 22 46 22 46 18 47 18 47 19 48 19 48 16 47 16 47 17 48 17 48 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 18.4627 -93.1634 139.5725 141.3591 29.733 -97.5311 -18.3848 -139.8962 92.3867 -140.7904 97.6982 -30.0189 -168.7555 63.1734 -53.1038 -61.3893 170.5396 54.2624 175.99 76.272 -53.4547 -55.9246 -155.6425 74.6307 -176.4378 59.7194 -56.3983 55.2184 -68.6243 175.258 -135.3604 -21.1716 107.2039 -17.8211 96.3677 -135.2568 93.0869 -152.7242 -24.3488 135.1681 -107.6337 20.8203 17.8188 135.017 -96.5291 -93.7721 23.4261 151.88 -77.8415 101.2162 47.4369 -133.5054 164.8475 -16.0947 60.518 -118.3238 -64.7664 116.3917 178.1203 -0.7215 -3.922 178.5034 177.0437 -0.5308 -178.7295 1.6003 0.3935 -179.2767 3.5084 -178.4206 -177.6517 0.4193 178.9182 -1.2536 0.0567 179.8848 13.9983 137.1323 -109.3438 -168.3654 -45.2314 68.2924 0.2691 179.9776 -177.5841 2.1244 68.1831 -171.6752 -52.6192 -109.8442 10.2975 129.3535 -0.46 179.7574 177.5882 -2.1944 -65.2839 173.693 55.8289 171.8457 50.8227 -67.0415 57.6732 -63.3499 178.786 -143.6908 37.6077 -17.7247 163.5738 97.7914 -80.91 0.0351 -179.9384 179.7029 -0.2705 -0.502 179.7745 179.6708 -0.0527 0.1581 179.9653 -179.5479 0.2594 0.0177 -179.9402 179.7985 -0.1593 -0.3094 179.8842 179.6639 -0.1425 0.4617 -179.5805 -179.8155 0.1423 -178.1576 1.9014 0.5686 -179.3724 178.4331 -1.9551 -0.2874 179.3244 -0.4452 179.952 179.4957 -0.1072 -0.1171 179.9802 -179.7193 0.3781 0.0329 -179.7592 179.6351 -0.157 0.246 -179.962 -179.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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 1 0.8770 0.6834 -0.6150 1.2706 -148.1794 -151.1472 -154.9998 1.6435 4.6202 -5.0461 3.2628 0.2949 -3.5577 1.6435 4.6202 -5.0461 3.1547 -0.4808 7.4358 -31.0261 34.9306 -19.7836 22.8934 8.0633 23.7237 -18.9897 -13547.1983 -3352.9492 -1168.6230 373.0904 375.5370 -9.2425 -0.3508 15.1791 15.6729 -2842.1145 -2521.0683 -754.7326 -132.3622 -48.9370 -37.2437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:27,25,26,21,22,18,19,23,24,16,17,14,15,11,12,13,4,5,20,9,10,3,7,8,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.3,24.3/rA:53NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s20;s20;s23;s24;s25s26;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3116212 0.0846640 0.0747087 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= 297 298 299 299 300 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18655 LenP2D= 56871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 298 299 300 300 300 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.80097322153 -1075.95683447771 -0.155861256185 -1076.20212492519 -0.245290447478 -1076.20315131609 -0.001026390895 -1076.20898416650 -0.005832850415 -1076.20916285671 -0.000178690208 -1076.20920377823 -0.000040921524 -1076.20934942969 -0.000145651455 -1076.20936120974 -0.000011780054 -1076.20935494808 0.000006261666 -1076.20936276691 -0.000007818835 -1076.20936294098 -0.000000174068 -1076.20936294233 -0.000000001347 -1076.20936294241 -0.000000000086 -1076.20936294254 -0.000000000128 -1076.20936294 15 1.072281087082e+03 -7.076937723928e+03 2.640202935548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. 3.45056671e-01 2.68872136e-01 -2.41963584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013535246 0.004329380 0.017340960 0.008556134 0.001694008 0.004008858 0.003155439 0.011858062 0.025511171 0.005770923 0.025191757 -0.032157503 0.007283663 -0.037721627 -0.034405964 -0.025951581 0.001924792 0.013501355 0.007201697 -0.002557301 0.001414831 0.000320845 -0.003661479 0.001622451 -0.006677536 -0.000880170 -0.002186298 -0.004261015 0.001879814 -0.010302480 0.000165121 -0.003684355 -0.006206240 0.001274824 0.006663935 -0.001775057 0.012766250 -0.008004368 -0.000739811 0.002641254 0.003633614 0.001335414 0.003771651 -0.005396102 0.001877508 -0.002239413 0.001876240 -0.002476067 -0.003176472 -0.000120333 -0.003776318 0.013048017 -0.006373695 0.008713228 0.005741200 0.004919275 0.011148224 -0.023598117 -0.006638426 -0.013775948 -0.014338805 -0.007478981 -0.003760565 -0.007151170 0.012117139 0.000225397 0.008211659 0.008984063 -0.005702441 0.002027227 -0.007055004 0.013081421 0.008885644 0.009340114 -0.004426177 0.001409820 -0.006016293 0.011046840 0.011580344 0.002509042 0.006116519 0.000692913 -0.003835010 -0.008217905 0.002071976 -0.002537317 0.007709055 -0.005546996 0.006208572 -0.002164384 -0.003905622 -0.008141123 -0.000898823 0.002472129 0.007070422 0.007572138 0.008414294 -0.002391667 0.007294449 0.000843478 0.010482091 0.001614569 -0.004924183 -0.004241042 -0.003050716 -0.005544844 0.003495021 0.002395220 -0.005022769 0.003740488 -0.001846343 0.006886996 -0.006735406 -0.000623630 0.003365252 -0.001382900 -0.013824430 -0.005762568 -0.003906186 0.002666732 0.005424303 0.003886834 0.002058982 0.004278488 -0.004673929 0.002842636 -0.004802087 0.002231272 -0.003735693 -0.003980154 0.000085855 -0.005618050 0.003069240 -0.005173214 0.003617229 0.002165031 0.003503720 0.005361527 -0.004285393 -0.005761736 0.000352087 -0.002762708 0.006453105 0.000980563 -0.002596339 0.001714141 -0.006857013 -0.005874750 -0.003390527 0.000515190 0.004898553 0.004199478 -0.002388109 0.001630101 -0.003205232 0.005851938 0.005913303 0.000971189 0.003139471 0.037721627 0.008599757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.23969607679 -1076.24046977467 -0.000773697887 -1076.24047066158 -0.000000886907 -1076.24047378220 -0.000003120624 -1076.24049987143 -0.000026089229 -1076.24050734440 -0.000007472967 -1076.24050590199 0.000001442415 -1076.24050767590 -0.000001773918 -1076.24050769259 -0.000000016684 -1076.24050769277 -0.000000000181 -1076.24050769294 -0.000000000169 -1076.24050769298 -0.000000000040 -1076.24050769 12 1.070545180690e+03 -7.004999296489e+03 2.605353139969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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 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 -13.986919 -13.984643 -9.931952 -9.930405 -9.926042 -9.915389 -9.912383 -9.912221 -9.911473 -9.909115 -9.904713 -9.904635 -9.904297 -9.903520 -9.903219 -9.902957 -9.900449 -9.900150 -9.899071 -9.898811 -9.898350 -9.898242 -9.898120 -9.896621 -9.896186 -9.895986 -9.883586 -0.861936 -0.821192 -0.782164 -0.770532 -0.768745 -0.718419 -0.712768 -0.688107 -0.678450 -0.670255 -0.668320 -0.649705 -0.633983 -0.611101 -0.600420 -0.573370 -0.568909 -0.542498 -0.542038 -0.531709 -0.522300 -0.506501 -0.505335 -0.487478 -0.463752 -0.451637 -0.446671 -0.440731 -0.436916 -0.423265 -0.413932 -0.404661 -0.402734 -0.399536 -0.396884 -0.387582 -0.378652 -0.373684 -0.371588 -0.368800 -0.363542 -0.361718 -0.349736 -0.347273 -0.342534 -0.337586 -0.332165 -0.327569 -0.325922 -0.316046 -0.311419 -0.304851 -0.300969 -0.295878 -0.294429 -0.286826 -0.285264 -0.281423 -0.278156 -0.273558 -0.223133 -0.221460 -0.217611 -0.215811 -0.210991 -0.204398 -0.178689 -0.162361 -0.040556 -0.035696 -0.035178 -0.034436 -0.026968 -0.024928 0.049716 0.078270 0.086219 0.090458 0.093414 0.096696 0.098861 0.103259 0.103881 0.105407 0.114018 0.118321 0.120170 0.121004 0.131617 0.132465 0.134844 0.135993 0.138676 0.141199 0.142782 0.146973 0.148859 0.153697 0.161308 0.166170 0.169021 0.173722 0.175894 0.179830 0.189184 0.190974 0.191941 0.200236 0.201534 0.205912 0.209771 0.214102 0.219508 0.221282 0.228631 0.232234 0.233594 0.242516 0.250694 0.251462 0.260413 0.263871 0.269472 0.270948 0.275971 0.278382 0.280449 0.287193 0.293946 0.298219 0.301453 0.305250 0.310578 0.320087 0.324575 0.330978 0.333883 0.340888 0.342663 0.342825 0.346626 0.352705 0.355091 0.357615 0.360215 0.363774 0.366132 0.373200 0.374340 0.378369 0.380954 0.382560 0.387380 0.387732 0.391591 0.393743 0.395975 0.404194 0.406605 0.408862 0.414058 0.422554 0.425436 0.427240 0.430059 0.437186 0.438999 0.442074 0.445593 0.450394 0.456767 0.460343 0.473052 0.479146 0.492414 0.496012 0.502981 0.506301 0.513218 0.524242 0.526405 0.531944 0.540971 0.542107 0.551001 0.563162 0.570928 0.580451 0.593767 0.603459 0.612151 0.620353 0.624601 0.629268 0.630628 0.637270 0.643297 0.657000 0.671596 0.675963 0.690434 0.695450 0.709612 0.714704 0.725378 0.739382 0.748458 0.757189 0.779043 0.780175 0.796339 0.820759 0.844121 0.863547 0.876085 0.886083 0.890115 0.910607 0.912549 0.922262 0.925964 0.933814 0.937588 0.952163 0.957980 0.963607 0.977012 0.993446 0.996472 1.005120 1.017347 1.022075 1.035211 1.043656 1.052247 1.061666 1.065053 1.092144 1.115705 1.119761 1.124687 1.136790 1.142017 1.147377 1.151306 1.164656 1.174657 1.186357 1.207810 1.218184 1.237124 1.242263 1.260005 1.266867 1.271625 1.294489 1.324939 1.327788 1.341081 1.363569 1.395784 1.425793 1.477208 1.488350 1.492284 1.532009 1.596461 1.678333 22.306435 22.328137 22.405746 22.520583 22.540645 22.554141 22.558461 22.577597 22.586967 22.591225 22.603394 22.619151 22.634232 22.649679 22.672587 22.686111 22.689394 22.694705 22.706737 22.713751 22.726458 22.746643 22.779009 22.802646 22.813114 31.523177 31.566898 22.048010 22.048404 15.956492 15.958710 15.957718 15.956958 15.957186 15.955480 15.955212 15.954251 15.954076 15.955990 15.953370 15.955877 15.956323 15.955131 15.955572 15.955807 15.955695 15.955295 15.954541 15.954492 15.954673 15.954563 15.954230 15.956893 15.955554 1.622881 1.754808 1.466836 1.520988 1.489949 1.486278 1.459858 1.606826 1.592221 1.605959 1.618096 1.651987 1.628391 1.452395 1.556989 1.488468 1.608702 1.383810 1.399730 1.484158 1.454782 1.465167 1.420168 1.350846 1.054299 1.100809 1.082251 1.075312 1.168838 1.269500 1.303959 1.332843 1.297639 1.201368 1.241924 1.330017 1.224911 1.205628 1.247590 1.212565 1.243189 1.289696 1.211421 1.146624 1.351083 1.268658 1.235274 1.284913 1.286454 1.056457 1.057216 1.313460 1.215001 1.375284 1.429276 1.408763 1.349781 1.411409 1.422883 1.509425 1.128623 1.200444 1.195926 1.173046 1.214938 1.241424 1.605486 1.740189 1.466599 1.365361 1.399968 1.368190 1.422386 1.464396 1.383647 1.311219 1.393202 1.389754 1.394660 1.330442 1.463727 1.202672 1.518480 1.248460 1.261252 1.283513 1.188701 1.170290 1.281664 1.179041 1.146684 1.291359 1.215711 1.140515 1.213147 1.299948 1.317275 1.054257 1.304221 1.281137 1.322648 1.257657 1.229757 1.386318 1.339173 1.428944 1.368169 1.606250 1.528702 1.584966 1.223416 1.442791 1.163892 1.318639 1.307921 1.290439 1.327261 1.100026 1.325482 1.143886 1.340138 1.501029 1.518928 1.266384 1.478411 1.267489 1.317470 1.400721 1.534713 1.443239 1.513026 1.418305 1.519926 1.741818 1.426432 1.562091 1.699772 1.725211 1.706290 1.474634 1.810918 1.756734 1.778377 1.578555 1.889544 1.720558 1.947729 1.707059 1.749449 1.595642 1.741035 1.760389 1.907519 1.752785 1.763287 1.912192 1.829119 1.664626 2.067362 2.068494 1.811912 1.999386 1.821662 1.923523 1.944158 1.782365 2.154799 2.041545 2.254710 1.856133 2.354438 1.846472 1.798997 2.116049 1.931317 2.050727 2.100007 1.915309 1.844126 1.884814 1.946401 2.261856 1.746948 2.182970 2.045175 2.011168 2.043206 2.060973 2.119701 2.083389 1.952514 1.913563 2.580689 2.904712 3.345723 3.032853 2.455741 2.036269 2.067350 2.218910 2.345060 2.137505 2.060926 2.631830 2.705549 2.302398 2.077882 2.294734 2.262784 2.386306 2.400316 2.436400 2.498053 2.496208 2.737186 2.837751 2.675570 2.929545 2.965975 2.943751 2.965372 2.912864 2.936898 2.924715 2.840233 2.770137 2.935815 2.925673 2.825200 2.953433 2.903820 2.937731 2.980756 3.000996 3.000509 2.883467 2.989314 2.666550 2.676597 2.728926 2.681591 2.674898 2.668584 2.728499 2.666197 2.667258 2.719232 2.746281 2.805268 2.630234 2.713134 2.773779 3.022574 2.927109 2.856407 2.865859 2.854043 2.721223 2.814491 2.996016 2.986324 3.002170 2.902348 3.069481 2.910631 3.183864 3.602075 3.953760 57.411261 57.408433 57.406447 57.412580 57.412153 57.413541 57.407236 57.407838 57.402809 57.405050 57.401668 57.397457 57.409898 57.383268 57.385406 57.396217 57.399730 57.399902 57.391407 57.391151 57.402005 57.386046 57.380930 57.389902 57.389661 80.072940 80.071816 1.070545180690D+03 PT10562.500S 2017-05-18T10:03:17.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|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 1.15963 0.83039 0.85485 0.81254 0.95912 0.90575 1.10022 0.12207 0.07412 0.23518 1.15938 0.83085 0.84310 0.75124 0.92531 0.93704 1.19385 0.08624 0.11577 0.44625 1.17429 0.81405 0.73693 0.55765 0.82806 0.88045 0.91386 0.00683 0.07150 0.19174 1.17428 0.81398 0.73406 0.66012 0.82570 0.87453 0.95475 0.08545 0.13299 0.21474 1.17431 0.81402 0.74055 0.61942 0.79622 0.90952 0.94109 0.07232 0.16489 0.19495 1.17426 0.81371 0.72204 0.76150 0.88960 0.89492 0.85492 0.10364 0.12779 0.13035 1.17436 0.81373 0.75272 0.40990 0.88648 0.88988 0.82033 -0.15401 -0.07598 0.09439 1.17433 0.81373 0.75237 0.40319 0.84632 0.88022 0.88284 -0.00772 -0.08731 -0.04969 1.17438 0.81378 0.75563 0.42879 0.88896 0.89541 0.80254 -0.08994 -0.04288 0.11567 1.17436 0.81375 0.75658 0.39588 0.83555 0.90077 0.86385 0.01330 -0.07419 -0.06032 1.17422 0.81412 0.72532 0.63573 0.89883 0.88474 0.91302 0.19868 0.13149 0.17904 1.17417 0.81408 0.71767 0.71520 0.92566 0.89267 0.89449 0.17766 0.15822 0.16741 1.17423 0.81411 0.72855 0.70170 0.85868 0.89799 0.92276 0.06041 0.18251 0.19676 1.17436 0.81396 0.75434 0.53168 0.90729 0.90651 0.81529 0.21575 0.07160 0.23431 1.17436 0.81396 0.75380 0.53072 0.84928 0.90194 0.88021 0.26450 0.12314 0.18557 1.17435 0.81398 0.75158 0.53902 0.90689 0.90420 0.82050 0.20695 0.02902 0.22515 1.17435 0.81397 0.75223 0.54345 0.85155 0.90072 0.88182 0.23940 0.10545 0.20219 1.17435 0.81409 0.75286 0.51611 0.89997 0.91850 0.81897 0.03644 0.13478 0.20519 1.17436 0.81410 0.75328 0.51919 0.84325 0.90405 0.88564 0.11479 0.08427 0.16193 1.17434 0.81388 0.75847 0.35932 0.89168 0.83587 0.88531 -0.11791 0.03129 -0.12241 1.17436 0.81409 0.75453 0.52049 0.90354 0.92004 0.80943 0.07040 0.13483 0.15720 1.17437 0.81410 0.75514 0.52049 0.84204 0.91457 0.87239 0.13245 0.15891 0.05491 1.17434 0.81401 0.75228 0.52902 0.89958 0.84018 0.90020 0.07056 0.21092 0.22921 1.17435 0.81400 0.75441 0.52952 0.90657 0.84322 0.88632 0.16051 0.23284 0.11622 1.17438 0.81411 0.75602 0.50268 0.90418 0.83706 0.88376 0.11280 0.19762 0.05321 1.17438 0.81411 0.75644 0.50263 0.89488 0.83202 0.89781 0.01924 0.16048 0.18426 1.17438 0.81414 0.75579 0.51307 0.91052 0.83022 0.88516 0.15184 0.12726 0.08015 0.52161 0.22490 0.51587 0.25372 0.52288 0.24649 0.52281 0.24177 0.51487 0.28330 0.52428 0.26828 0.51010 0.23338 0.51744 0.25670 0.51552 0.24390 0.51924 0.27118 0.51247 0.22611 0.52211 0.28160 0.52076 0.25870 0.52200 0.25025 0.52140 0.22926 0.52108 0.24301 0.52141 0.23534 0.52153 0.24726 0.52095 0.24723 0.52152 0.24660 0.52114 0.24942 0.52113 0.23944 0.52035 0.23680 0.52111 0.24837 0.52101 0.24822 0.52055 0.24622 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.053865 -0.289051 -0.175353 -0.470590 -0.427307 -0.472721 0.388203 0.391732 0.257656 0.380466 -0.555182 -0.637217 -0.537705 -0.425087 -0.477482 -0.371635 -0.465132 -0.271257 -0.254854 0.490155 -0.258922 -0.239365 -0.420315 -0.417968 -0.235828 -0.236241 -0.242524 0.253489 0.230403 0.230631 0.235414 0.201830 0.207449 0.256511 0.225859 0.240575 0.209581 0.261417 0.196289 0.220541 0.227758 0.249335 0.235910 0.243249 0.231204 0.231825 0.231881 0.229438 0.239431 0.242847 0.230522 0.230770 0.233233 0.00000 -9.91539 -9.91238 -9.91222 -9.91147 -9.90911 -9.90471 -9.90463 -9.90430 -9.90352 -9.90322 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0.17589 0.17983 0.18918 0.19097 0.19194 0.20024 0.20153 0.20591 0.20977 0.21410 0.21951 0.22128 0.22863 0.23223 0.23359 0.24252 0.25069 0.25146 0.26041 0.26387 0.26947 0.27095 0.27597 0.27838 0.28045 0.28719 0.29395 0.29822 0.30145 0.30525 0.31058 0.32009 0.32457 0.33098 0.33388 0.34089 0.34266 0.34283 0.34663 0.35271 0.35509 0.35761 0.36021 0.36377 0.36613 0.37320 0.37434 0.37837 0.38095 0.38256 0.38738 0.38773 0.39159 0.39374 0.39598 0.40419 0.40660 0.40886 0.41406 0.42255 0.42544 0.42724 0.43006 0.43719 0.43900 0.44207 0.44559 0.45039 0.45677 0.46034 0.47305 0.47915 0.49241 0.49601 0.50298 0.50630 0.51322 0.52424 0.52641 0.53194 0.54097 0.54211 0.55100 0.56316 0.57093 0.58045 0.59377 0.60346 0.61215 0.62035 0.62460 0.62927 0.63063 0.63727 0.64330 0.65700 0.67160 0.67596 0.69043 0.69545 0.70961 0.71470 0.72538 0.73938 0.74846 0.75719 0.77904 0.78017 0.79634 0.82076 0.84412 0.86355 0.87609 0.88608 0.89012 0.91061 0.91255 0.92226 0.92596 0.93381 0.93759 0.95216 0.95798 0.96361 0.97701 0.99345 0.99647 1.00512 1.01735 1.02208 1.03521 1.04366 1.05225 1.06167 1.06505 1.09214 1.11571 1.11976 1.12469 1.13679 1.14202 1.14738 1.15131 1.16466 1.17466 1.18636 1.20781 1.21818 1.23712 1.24226 1.26000 1.26687 1.27163 1.29449 1.32494 1.32779 1.34108 1.36357 1.39578 1.42579 1.47721 1.48835 1.49228 1.53201 1.59646 1.67833 22.30643 22.32814 22.40575 22.52058 22.54065 22.55414 22.55846 22.57760 22.58697 22.59122 22.60339 22.61915 22.63423 22.64968 22.67259 22.68611 22.68939 22.69470 22.70674 22.71375 22.72646 22.74664 22.77901 22.80265 22.81311 31.52318 31.56690 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|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 1.15958 0.83059 0.84291 0.80537 0.96477 0.88264 1.11043 0.15852 0.09408 0.27076 1.15936 0.83096 0.83447 0.76640 0.90910 0.95158 1.18567 0.10487 0.14269 0.45007 1.17437 0.81411 0.73438 0.56465 0.80760 0.86331 0.91137 0.01095 0.07892 0.17542 1.17437 0.81410 0.73521 0.66073 0.80700 0.87714 0.93163 0.09556 0.14780 0.18844 1.17439 0.81412 0.73908 0.63292 0.79460 0.88022 0.93612 0.08359 0.12100 0.22064 1.17434 0.81379 0.72177 0.78376 0.86438 0.88788 0.85356 0.10679 0.11967 0.14669 1.17439 0.81377 0.75118 0.43761 0.85526 0.88588 0.83923 -0.07339 -0.09368 0.02330 1.17437 0.81379 0.75272 0.41493 0.83454 0.85557 0.90101 -0.01418 -0.02525 -0.13060 1.17443 0.81380 0.75460 0.45289 0.84595 0.90104 0.81850 -0.02183 -0.07934 0.06744 1.17441 0.81379 0.75613 0.41616 0.82683 0.87125 0.88041 0.02196 -0.02319 -0.10063 1.17427 0.81414 0.72318 0.65744 0.89569 0.87182 0.90178 0.20644 0.11967 0.18418 1.17421 0.81409 0.71630 0.72661 0.94513 0.86577 0.88056 0.20552 0.13229 0.15361 1.17429 0.81417 0.72815 0.68776 0.86390 0.87976 0.90247 0.07723 0.16669 0.18995 1.17439 0.81399 0.75431 0.54069 0.86253 0.90997 0.83979 0.24342 0.07614 0.22378 1.17439 0.81400 0.75254 0.55347 0.84231 0.86975 0.90222 0.24246 0.14472 0.17730 1.17438 0.81400 0.75080 0.55494 0.86560 0.90673 0.84378 0.21796 0.01823 0.21471 1.17439 0.81401 0.75163 0.55586 0.84064 0.87190 0.90163 0.22706 0.12259 0.18203 1.17440 0.81414 0.75258 0.53373 0.85484 0.91667 0.83965 0.10346 0.10025 0.17221 1.17440 0.81415 0.75305 0.53291 0.83141 0.87120 0.90537 0.11451 0.11807 0.13401 1.17442 0.81399 0.75623 0.41033 0.90060 0.76327 0.91310 -0.14362 0.21612 -0.23079 1.17441 0.81413 0.75400 0.53946 0.85414 0.92438 0.82772 0.11333 0.13873 0.11698 1.17442 0.81414 0.75463 0.53409 0.83579 0.87982 0.88814 0.16852 0.17305 0.01750 1.17440 0.81406 0.75145 0.55193 0.91318 0.76583 0.93194 0.06455 0.25378 0.21778 1.17439 0.81402 0.75176 0.55941 0.94008 0.75649 0.91483 0.14641 0.24070 0.09149 1.17442 0.81415 0.75562 0.51818 0.92803 0.75637 0.91764 0.10998 0.24599 0.00198 1.17442 0.81414 0.75529 0.52056 0.91223 0.75435 0.93560 -0.04591 0.24685 0.15563 1.17442 0.81418 0.75544 0.52884 0.92998 0.75905 0.91271 0.11078 0.24440 0.01350 0.51596 0.25767 0.50955 0.29344 0.51774 0.25136 0.51819 0.24579 0.51024 0.29143 0.51541 0.28879 0.50369 0.23782 0.51335 0.26519 0.51077 0.25571 0.51521 0.28680 0.50338 0.22732 0.51339 0.28793 0.51288 0.25505 0.51758 0.25047 0.51696 0.24764 0.51701 0.25228 0.51693 0.24846 0.51642 0.25591 0.51633 0.25824 0.51645 0.25723 0.51631 0.25988 0.51637 0.25212 0.51263 0.21864 0.51633 0.25903 0.51630 0.25978 0.51605 0.25686 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119644 -0.335173 -0.135099 -0.431993 -0.396685 -0.472606 0.386445 0.423094 0.272518 0.362901 -0.548626 -0.614081 -0.484384 -0.439015 -0.473168 -0.361124 -0.441752 -0.261916 -0.249076 0.426339 -0.257283 -0.240112 -0.438882 -0.389579 -0.222379 -0.223170 -0.243300 0.226367 0.197018 0.230904 0.236027 0.198329 0.195798 0.258495 0.221459 0.233527 0.197993 0.269293 0.198675 0.232066 0.231949 0.235400 0.230718 0.234616 0.227669 0.225429 0.226327 0.223804 0.231508 0.268731 0.224642 0.223919 0.227086 0.00000 2.79444626e-01 1.12181099e-01 -3.26256080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7103 0.2851 -0.8293 1.1285 -151.6891 -155.3034 -150.5510 -0.0528 3.5510 1.0124 0.8254 -2.7889 1.9635 -0.0528 3.5510 1.0124 46.5517 -6.2173 8.5367 -57.0272 1.3252 -47.1008 26.0033 7.3161 15.0754 -3.8908 -14055.8887 -3365.9200 -1318.0769 352.2511 410.7757 557.0784 -109.6075 217.8983 -70.3526 -3069.1700 -2566.3617 -779.1641 32.6509 23.0018 121.7723 0 -1076.2405077 6.185E-9 2.145E-5 0.6136771,-2.073492,1.4598149,-0.039237,2.6401155,0.7526898 C01 [X(C25H26N2)] 0.2794446 0.1121811 -0.3262561 @ -0.000057361 0.000021970 -0.000081725 -0.000089084 0.000009974 0.000079916 0.000016130 0.000008194 -0.000009537 0.000002024 -0.000007375 0.000030597 0.000049488 -0.000025304 0.000004038 0.000002077 -0.000024877 0.000069563 -0.000012989 0.000035711 -0.000018651 -0.000019618 0.000017874 -0.000045074 0.000003245 -0.000043593 -0.000003877 0.000023387 -0.000000575 0.000023950 0.000030539 0.000014730 -0.000002186 -0.000008602 -0.000051306 0.000017461 0.000037834 -0.000028315 -0.000010843 0.000002309 0.000007019 0.000005934 0.000022863 -0.000013337 0.000007433 0.000012019 0.000012287 -0.000000663 -0.000001974 -0.000000121 -0.000010453 -0.000000210 -0.000010341 -0.000002661 -0.000010465 0.000007071 -0.000008848 0.000042918 0.000000314 -0.000082969 0.000002269 0.000000308 0.000016717 0.000006868 0.000004043 0.000005104 -0.000027637 0.000007915 0.000025320 -0.000025235 -0.000020524 0.000046064 -0.000017431 0.000007336 0.000016123 0.000000289 0.000017931 -0.000010873 0.000009504 -0.000016606 -0.000013556 0.000006640 0.000004709 -0.000020863 -0.000001487 0.000008130 0.000003037 -0.000008153 -0.000004648 -0.000001088 -0.000005539 0.000015899 0.000000226 -0.000000487 -0.000005302 0.000013035 0.000006362 0.000002143 0.000005623 0.000030723 0.000013576 -0.000024949 -0.000010679 -0.000001162 0.000010263 -0.000011173 0.000009256 0.000006222 -0.000003164 0.000008327 -0.000009687 0.000000469 0.000006333 -0.000004107 -0.000010483 -0.000007905 -0.000027389 0.000009811 -0.000024180 0.000014495 -0.000004005 -0.000000648 0.000004948 -0.000007551 0.000005751 -0.000001928 0.000002414 0.000001258 0.000003903 0.000002849 -0.000003013 0.000001272 -0.000000273 0.000002720 0.000005135 0.000002552 0.000004947 -0.000002916 0.000002800 -0.000001039 0.000002486 -0.000000662 -0.000001255 0.000001350 0.000010066 0.000004661 -0.000002198 -0.000001921 0.000032320 -0.000005477 0.000003226 0.000002959 -0.000006283 -0.000008943 -0.000004589 -0.000000841 0.000003453 0.000000347 -0.000010572 328.2808999999998 AuxInfo=1/0/N:27,25,26,21,22,18,19,23,24,16,17,14,15,11,12,13,4,5,20,9,10,3,7,8,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.3,24.3/rA:53NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s20;s20;s23;s24;s25s26;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000052673 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2808999999998 0 1 AuxInfo=1/0/N:27,25,26,21,22,18,19,23,24,16,17,14,15,11,12,13,4,5,20,9,10,3,7,8,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.3,24.3/rA:53NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s20;s20;s23;s24;s25s26;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32505.inp" -scrdir="/scratch/" chk=000052673-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 000052673 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 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 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000067 0.091506 0.023815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.093677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2252.8604842449 322 752 322 95 95 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 53 53 53 1.00e+00 60 F C25H26N2 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 0 328.2808999999998 AuxInfo=1/0/N:27,25,26,21,22,18,19,23,24,16,17,14,15,11,12,13,4,5,20,9,10,3,7,8,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.3,24.3/rA:53NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s20;s20;s23;s24;s25s26;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3116213 0.0846640 0.0747087 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18655 LenP2D= 56871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 298 299 299 300 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.87172828628 -1076.01268385914 -0.140955572861 -1076.23383232655 -0.221148467415 -1076.23365995176 0.000172374796 -1076.24013492839 -0.006474976636 -1076.24036835729 -0.000233428899 -1076.24040375396 -0.000035396669 -1076.24058769472 -0.000183940762 -1076.24059685674 -0.000009162013 -1076.24059172804 0.000005128694 -1076.24059814248 -0.000006414436 -1076.24059827479 -0.000000132307 -1076.24059827642 -0.000000001632 -1076.24059827662 -0.000000000199 -1076.24059827667 -0.000000000052 -1076.24059828 15 1.070544688321e+03 -7.004998659887e+03 2.605352889045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 680000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.43D+02 7.72D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.18D+02 1.61D+00. 159 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 3.24D-01 5.75D-02. 159 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 7.29D-05 5.12D-04. 94 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.96D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.06D-12 7.88D-08. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.23D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 737 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.048 -14.292 264.365 -27.801 -10.289 239.043 502.635 -29.772 453.539 -84.026 -30.301 497.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10116.700S 2017-05-18T10:45:52.000+02:00 -13.98696 -13.98465 -9.93196 -9.93041 -9.92604 -9.91540 -9.91239 -9.91222 -9.91147 -9.90912 -9.90472 -9.90463 -9.90431 -9.90352 -9.90321 -9.90295 -9.90045 -9.90016 -9.89908 -9.89881 -9.89835 -9.89824 -9.89812 -9.89664 -9.89619 -9.89598 -9.88359 -0.86195 -0.82120 -0.78218 -0.77052 -0.76876 -0.71842 -0.71276 -0.68811 -0.67845 -0.67026 -0.66832 -0.64970 -0.63398 -0.61111 -0.60042 -0.57337 -0.56891 -0.54250 -0.54204 -0.53171 -0.52230 -0.50650 -0.50534 -0.48748 -0.46375 -0.45164 -0.44668 -0.44074 -0.43693 -0.42327 -0.41393 -0.40466 -0.40273 -0.39953 -0.39688 -0.38758 -0.37865 -0.37369 -0.37159 -0.36880 -0.36353 -0.36172 -0.34973 -0.34728 -0.34253 -0.33759 -0.33216 -0.32757 -0.32592 -0.31605 -0.31142 -0.30485 -0.30097 -0.29588 -0.29443 -0.28683 -0.28526 -0.28142 -0.27815 -0.27356 -0.22313 -0.22146 -0.21761 -0.21581 -0.21099 -0.20440 -0.17870 -0.16238 -0.04055 -0.03569 -0.03518 -0.03444 -0.02697 -0.02493 0.04970 0.07827 0.08621 0.09045 0.09341 0.09668 0.09885 0.10326 0.10388 0.10540 0.11401 0.11832 0.12016 0.12100 0.13161 0.13247 0.13485 0.13599 0.13867 0.14120 0.14278 0.14697 0.14886 0.15370 0.16130 0.16618 0.16903 0.17373 0.17588 0.17982 0.18918 0.19098 0.19194 0.20024 0.20153 0.20591 0.20979 0.21409 0.21951 0.22128 0.22863 0.23224 0.23359 0.24251 0.25069 0.25146 0.26042 0.26386 0.26946 0.27096 0.27597 0.27841 0.28041 0.28720 0.29395 0.29821 0.30145 0.30523 0.31058 0.32008 0.32456 0.33095 0.33388 0.34090 0.34266 0.34283 0.34660 0.35269 0.35508 0.35760 0.36022 0.36377 0.36612 0.37319 0.37433 0.37834 0.38095 0.38256 0.38737 0.38772 0.39160 0.39374 0.39598 0.40417 0.40661 0.40888 0.41403 0.42255 0.42543 0.42723 0.43005 0.43716 0.43901 0.44206 0.44559 0.45039 0.45674 0.46032 0.47305 0.47915 0.49240 0.49601 0.50296 0.50630 0.51323 0.52424 0.52640 0.53194 0.54103 0.54211 0.55102 0.56314 0.57094 0.58044 0.59375 0.60345 0.61216 0.62033 0.62458 0.62926 0.63062 0.63726 0.64328 0.65702 0.67158 0.67593 0.69042 0.69543 0.70958 0.71470 0.72536 0.73935 0.74847 0.75719 0.77903 0.78018 0.79634 0.82074 0.84410 0.86354 0.87606 0.88609 0.89014 0.91061 0.91254 0.92226 0.92596 0.93381 0.93758 0.95217 0.95800 0.96361 0.97700 0.99343 0.99646 1.00512 1.01735 1.02207 1.03521 1.04367 1.05223 1.06165 1.06502 1.09212 1.11570 1.11976 1.12471 1.13679 1.14202 1.14738 1.15131 1.16466 1.17467 1.18638 1.20781 1.21818 1.23712 1.24227 1.26004 1.26687 1.27163 1.29451 1.32494 1.32779 1.34108 1.36357 1.39579 1.42580 1.47720 1.48835 1.49226 1.53203 1.59645 1.67834 22.30643 22.32814 22.40574 22.52058 22.54064 22.55414 22.55846 22.57759 22.58697 22.59122 22.60339 22.61915 22.63424 22.64968 22.67259 22.68611 22.68939 22.69470 22.70674 22.71375 22.72646 22.74664 22.77901 22.80264 22.81311 31.52316 31.56686 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119543 -0.335164 -0.134990 -0.432083 -0.396795 -0.472736 0.386277 0.423409 0.272772 0.362743 -0.548597 -0.614254 -0.484592 -0.439036 -0.473315 -0.361147 -0.441842 -0.261901 -0.249116 0.426430 -0.257298 -0.240041 -0.438842 -0.389578 -0.222374 -0.223207 -0.243289 0.226353 0.197047 0.230938 0.236072 0.198304 0.195763 0.258500 0.221466 0.233513 0.198024 0.269385 0.198694 0.232119 0.231978 0.235439 0.230716 0.234657 0.227681 0.225459 0.226344 0.223803 0.231493 0.268724 0.224631 0.223935 0.227073 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 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 -0.119543 -0.076664 0.091363 -0.004098 0.037581 -0.276972 0.386277 0.423409 0.272772 0.362743 -0.093617 -0.146845 -0.053779 -0.207058 -0.237875 -0.130432 -0.207185 -0.034220 -0.023657 0.426430 -0.030954 -0.016238 -0.207349 -0.120855 0.002257 0.000727 -0.016216 0.00000 -2.77910092e-01 -1.09238609e-01 -3.28493569e-01 3.17048476e+02 -1.42921651e+01 2.64365143e+02 -2.78007831e+01 -1.02892824e+01 2.39042711e+02 -5.5395 -0.0004 0.0003 0.0007 5.1586 8.9500 16.9159 18.9037 21.1982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8799 18.3381 21.1235 39.3164 49.8702 59.3944 81.8010 91.2118 101.2882 115.5263 157.1968 171.4482 188.9979 220.0567 249.6193 274.0411 284.5227 306.4519 314.8593 330.1562 343.9878 355.2362 405.0729 420.0329 433.2825 456.7493 468.8049 472.4361 494.2061 515.2400 534.4060 546.8308 579.2561 589.4767 616.0432 627.9072 641.7815 656.4761 700.3049 705.9910 710.5428 726.1086 743.4765 747.1921 757.7442 763.2954 771.9175 807.2286 819.5477 849.9391 856.3132 857.6255 877.9472 884.9000 891.7352 913.6649 919.3496 926.1959 946.8182 952.1608 973.5076 976.0141 981.2053 985.3008 986.0073 989.9098 997.6495 999.7128 1025.7290 1033.7331 1041.8706 1052.2275 1055.4941 1078.7975 1089.3589 1091.6006 1104.0788 1105.3657 1113.5652 1116.2223 1163.7100 1170.0179 1170.4779 1171.7491 1179.6149 1181.0958 1184.3634 1190.0869 1195.0150 1202.6129 1211.9423 1219.0089 1226.2313 1230.5012 1247.5581 1253.5737 1260.6291 1268.5721 1293.2399 1309.2375 1328.0535 1335.3495 1341.0680 1348.5636 1361.1805 1363.7244 1382.2095 1389.2971 1395.0077 1431.8231 1437.8395 1441.9742 1443.0946 1446.5811 1457.0356 1460.8213 1476.3929 1479.8430 1485.8947 1486.1169 1488.0626 1585.8031 1593.2343 1593.8499 1608.1295 1613.0445 1614.9432 2837.8496 2864.0577 2903.9265 2928.1179 2943.9657 2955.3760 2970.5771 2985.0144 3009.4172 3050.5227 3056.4722 3063.7245 3106.7171 3110.2361 3112.5492 3113.8113 3115.4213 3123.8081 3135.1602 3135.3074 3137.3106 3150.7576 3157.7746 3158.4606 3162.8621 3428.6488 4.8092 5.4310 3.7070 4.4277 4.0465 4.5197 4.0371 3.6670 2.7543 3.7135 3.0745 3.3605 3.6426 3.3703 3.5967 3.5385 3.5670 4.2043 4.7906 3.6260 3.3203 3.1923 2.8360 2.8657 2.6748 3.0572 2.5795 3.7302 3.2846 3.1605 4.3379 3.9198 4.3074 2.9372 6.1607 5.9087 3.6592 1.7586 3.2731 2.0108 4.1180 2.3430 3.4835 1.5518 2.4335 1.3425 2.0343 3.3826 3.1965 3.2568 2.0098 1.2509 1.6895 1.6004 1.2973 1.3955 2.6145 3.1293 1.4899 1.4484 1.8115 2.2961 1.4029 1.3348 1.3319 6.1226 1.3767 3.2156 2.1278 2.7905 2.3587 4.5544 2.6501 1.6051 1.8523 1.5095 1.8518 1.9832 2.0217 3.3248 1.3704 1.0860 1.3145 1.1327 1.5526 1.1158 1.3506 2.7588 1.7179 1.2325 2.1860 2.0769 1.5643 1.4304 1.3154 1.3935 1.4038 1.3627 1.4425 1.3951 1.4465 1.6761 1.4705 1.5721 1.4149 1.9647 4.9369 3.8037 3.0638 2.2410 1.6463 2.0567 1.6196 1.1243 1.1143 1.0810 1.3615 1.2085 1.7163 1.9439 2.5153 6.5308 6.1449 6.6594 6.1670 6.4636 6.1377 1.0815 1.0711 1.0842 1.0645 1.0654 1.0614 1.0863 1.0633 1.0945 1.1025 1.0970 1.1006 1.0869 1.0867 1.0884 1.0866 1.0889 1.0866 1.0923 1.0923 1.0922 1.0952 1.1004 1.1006 1.1011 1.0745 0.0007 0.0011 0.0010 0.0040 0.0059 0.0094 0.0159 0.0180 0.0166 0.0292 0.0448 0.0582 0.0767 0.0962 0.1320 0.1566 0.1701 0.2326 0.2798 0.2329 0.2315 0.2374 0.2742 0.2979 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0.8027 3.8630 0.6271 1.3275 0.2917 0.9448 3.9565 1.5462 0.8182 5.3431 6.4586 2.7431 8.5870 5.4166 5.2257 5.1922 1.1901 0.1011 1.3190 6.6527 1.2863 9.8051 20.2701 53.3194 24.7237 37.6307 10.3530 11.3770 5.1143 61.0746 16.9037 44.1630 53.3003 19.0056 7.2087 1.8453 1.8854 0.0828 1.0628 0.3657 4.5134 3.2030 1.4981 1.6393 0.4251 3.9038 10.1598 2.2022 0.5253 0.1705 0.0705 0.0440 1.2973 14.0317 11.4665 6.1155 9.5283 31.0112 2.3985 5.3993 4.5971 2.9052 9.5362 8.1210 1.4876 3.3544 9.7554 0.2410 0.8911 0.3518 0.4839 2.1626 1.4427 62.0655 6.8196 2.9304 3.4619 20.5047 0.5864 2.3268 0.6897 9.0693 0.6082 9.2061 3.4249 8.1923 2.4478 1.9084 50.1599 6.4362 1.5989 38.8709 1.9646 0.7128 1.6024 5.1071 7.3724 7.5112 11.3684 10.1406 25.8502 0.7723 25.0683 10.8593 8.1555 10.2392 25.1218 1.5703 0.6787 0.4188 1.8056 0.7320 8.8556 52.7713 78.7669 62.7479 64.9522 75.3371 26.7569 24.4970 37.3564 41.9220 5.9718 40.1675 31.9577 16.2424 12.8241 5.0689 8.3691 3.1971 0.4972 6.1192 49.9483 26.7641 31.9456 48.8630 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