Gaussian 09 GINC-KIMIK2028 CBGUSER 000065468 EM64L-G09RevD.01 29-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 340.2915999999998 0 1 AuxInfo=1/0/N:22,28,26,27,21,20,17,24,25,18,14,15,16,9,7,10,13,12,19,23,11,5,6,4,8,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54NNC3C3C3C3CC3CCC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s5;s1;s7;s4;s8s9;s4s6;s2s10;s5;s6;s8;s14s15;s11;s2;s16;s18s20;s2;s19;s23;s23;s24;s25;s26s27;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25057.inp" -scrdir="/scratch/" chk=000065468.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 000065468 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 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 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 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 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 3 4 8 13 19 22 5 6 10 12 7 14 12 15 9 29 30 11 16 11 31 32 13 33 34 18 35 36 37 17 38 17 39 20 40 41 21 42 23 43 44 21 45 46 47 48 49 24 25 26 50 27 51 28 52 28 53 54 1.4018 1.3857 1.435 1.4589 1.4637 1.4638 1.4129 1.4049 1.485 1.37 1.5017 1.4103 1.4114 1.4094 1.5197 1.0968 1.0974 1.4081 1.4108 1.5074 1.0978 1.0979 1.5378 1.0926 1.0945 1.4122 1.0808 1.0974 1.0983 1.388 1.0886 1.3909 1.0866 1.3959 1.0787 1.0863 1.3922 1.0884 1.5056 1.0943 1.0991 1.3854 1.0862 1.0856 1.0941 1.0961 1.0973 1.3879 1.3879 1.3948 1.0864 1.3949 1.0863 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 13 13 19 1 1 5 1 1 10 3 3 7 3 3 12 5 5 5 9 9 29 1 1 11 7 7 7 11 11 31 4 4 4 13 13 33 8 8 9 4 4 6 2 2 2 10 10 36 5 5 17 6 6 17 8 8 20 14 14 15 11 11 21 2 2 2 23 23 43 16 16 21 18 18 20 2 2 2 47 47 48 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 8 8 19 22 22 5 6 6 10 12 12 7 14 14 12 15 15 9 29 30 29 30 30 11 16 16 11 31 32 31 32 32 13 33 34 33 34 34 9 18 18 6 35 35 10 36 37 36 37 37 17 38 38 17 39 39 20 40 40 15 41 41 21 42 42 23 43 44 43 44 44 21 45 45 20 46 46 47 48 49 48 49 49 24 25 25 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 107.5955 128.3516 124.0393 110.5907 110.5768 110.3152 131.828 107.4589 120.6782 126.7684 109.7782 122.8836 123.8058 117.5835 118.5996 107.6783 120.0682 132.2535 111.082 109.5321 109.1018 112.0214 107.7884 107.1852 123.0163 118.2158 118.7679 112.2308 112.2023 107.5821 109.351 109.5274 105.7009 112.3315 105.766 112.1299 108.6074 106.5427 111.4933 124.5173 118.7747 116.6292 107.4599 127.7526 124.7853 111.7845 108.7859 109.2978 110.823 108.6342 107.4079 121.9592 119.6976 118.3414 119.5989 120.5315 119.8651 121.3817 124.3057 113.5263 120.0938 120.0132 119.893 121.6684 120.2599 118.0708 111.8716 112.258 111.6205 105.0931 109.7234 105.9136 119.91 120.0248 120.0302 119.4965 120.1838 120.3191 112.1764 112.7511 110.0429 109.8603 104.4049 107.1586 119.4867 119.5049 121.0084 119.4974 121.1721 119.3303 119.4898 121.4134 119.0906 119.9996 120.0069 119.9934 120.0019 120.006 119.9918 120.0029 120.0024 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 19 19 19 22 22 22 13 13 13 22 22 22 13 13 13 19 19 19 1 1 6 6 1 1 5 5 1 1 1 12 12 12 1 1 10 10 3 3 3 14 14 14 3 3 7 7 3 3 15 15 3 3 12 12 5 5 5 29 29 29 30 30 30 1 1 16 16 1 1 11 11 7 7 31 31 32 32 4 4 4 33 33 33 34 34 34 8 8 9 9 5 5 38 38 6 6 39 39 8 8 40 40 11 11 42 42 2 2 43 43 44 44 16 16 45 45 19 19 25 25 19 19 24 24 23 23 50 50 23 23 51 51 24 24 52 52 25 25 53 53 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 3 3 3 4 4 4 4 8 8 8 8 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 5 5 5 5 6 6 6 6 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 5 6 5 6 10 12 10 12 11 16 11 16 10 36 37 10 36 37 23 43 44 23 43 44 47 48 49 47 48 49 7 14 7 14 12 15 12 15 13 33 34 13 33 34 6 35 6 35 9 29 30 9 29 30 17 38 17 38 4 35 4 35 17 39 17 39 11 31 32 11 31 32 11 31 32 9 18 9 18 20 40 20 40 8 18 8 18 8 18 2 36 37 2 36 37 2 36 37 21 42 21 42 15 41 15 41 14 41 14 41 21 45 21 45 20 46 20 46 24 25 24 25 24 25 18 46 18 46 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 54 -179.508 -1.7086 -0.8238 176.9756 -170.3297 1.1482 10.9155 -177.6065 22.5641 -157.3226 -158.9495 21.1638 -59.4203 63.2843 -179.72 178.0871 -59.2083 57.7874 177.3586 59.4886 -59.2554 -59.9962 -177.8661 63.3899 -165.4815 69.8551 -49.7172 71.8651 -52.7983 -172.3706 -2.1901 176.5761 -179.7491 -0.9829 1.6344 -178.3038 179.7279 -0.2103 150.0008 -91.6782 30.0444 -20.4407 97.8803 -140.3971 -0.1273 -179.6006 171.7462 -7.7271 -41.1314 83.1422 -159.817 140.1142 -95.6122 21.4286 1.4354 -179.06 -179.7323 -0.2277 -0.9412 178.5517 178.9865 -1.5205 1.0117 -179.7606 -178.9087 0.3189 80.3198 -43.2839 -159.1291 -42.5301 -166.1338 78.021 -160.2069 76.1894 -39.6558 3.6054 -179.7377 -176.5086 0.1484 179.5884 10.4117 -0.3032 -169.4799 -62.3787 120.8992 62.8054 -113.9167 178.2018 1.4797 -178.8149 59.6492 -58.1278 64.5543 -56.9816 -174.7587 -55.664 -177.1999 65.023 0.125 -179.5096 177.0439 -2.5907 -0.6657 179.4368 179.8232 -0.0742 -0.5825 179.3151 -179.8153 0.0822 0.1817 -177.6642 170.4418 -7.4041 -0.2502 179.4962 179.3921 -0.8615 -89.9809 90.0039 32.0921 -147.923 145.5685 -34.4466 0.0956 -179.6504 177.9414 -1.8046 179.9941 0.1723 0.0095 -179.8123 -179.9903 0.9223 -0.0057 -179.0931 -0.011 -179.9641 179.8142 -0.139 0.0033 -179.8054 179.1121 -0.6967 0.0088 179.9663 179.9619 -0.0805 -0.005 -179.9625 179.8039 -0.1537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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= 24310 NPrTT= 123922 LenC2= 19649 LenP2D= 59898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.48D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00319 0.00427 0.00684 0.00865 0.00945 0.00971 0.01081 0.01454 0.01464 0.01613 0.01637 0.01701 0.01843 0.01866 0.01895 0.01987 0.02014 0.02059 0.02068 0.02084 0.02103 0.02137 0.02157 0.02158 0.02159 0.02162 0.02178 0.02180 0.02195 0.02204 0.02207 0.02221 0.02226 0.02242 0.02251 0.02279 0.02318 0.02874 0.03871 0.04256 0.04630 0.05232 0.05268 0.05532 0.05595 0.05620 0.06590 0.06651 0.07104 0.07489 0.08661 0.09069 0.09292 0.09387 0.09420 0.10314 0.11679 0.12818 0.12967 0.13821 0.15125 0.15683 0.15929 0.15980 0.15991 0.15993 0.15998 0.15999 0.15999 0.16000 0.16004 0.16008 0.16019 0.16037 0.16049 0.16129 0.16537 0.18569 0.19291 0.20450 0.21598 0.21985 0.21999 0.22007 0.22142 0.22564 0.23284 0.23427 0.23580 0.24197 0.24328 0.24350 0.24634 0.24824 0.25613 0.26549 0.27691 0.28793 0.28869 0.30932 0.32279 0.32873 0.33604 0.33845 0.33907 0.33921 0.33966 0.33977 0.34000 0.34070 0.34085 0.34301 0.34329 0.34389 0.34482 0.34745 0.34972 0.34992 0.35199 0.35221 0.35249 0.35252 0.35255 0.35264 0.35273 0.35295 0.35370 0.35770 0.35924 0.36239 0.36475 0.37328 0.38732 0.39208 0.39962 0.40694 0.41118 0.42251 0.42410 0.42933 0.43636 0.43828 0.43994 0.44103 0.45503 0.46057 0.46107 0.46433 0.46841 0.47032 0.47356 0.47500 0.47866 0.50986 0.56326 RFO step: Lambda=-3.06374388D-08. 1 2 0.00111479 0.00000078 0.00000028 0.00000012 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 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 2.69588 2.70637 2.71882 2.80092 2.80069 2.79521 2.68245 2.71831 2.85697 2.62936 2.87490 2.67471 2.72916 2.67828 2.94614 2.09440 2.09016 2.69480 2.68387 2.86563 2.09216 2.08795 2.93194 2.09550 2.08574 2.67612 2.05764 2.11313 2.08835 2.68661 2.07319 2.65855 2.07012 2.66287 2.06556 2.07055 2.66793 2.07245 2.88594 2.09308 2.11796 2.66929 2.06980 2.06947 2.08534 2.11466 2.08625 2.67928 2.67688 2.66887 2.07073 2.67242 2.07442 2.67458 2.07170 2.67163 2.07137 2.07110 1.88704 2.19957 2.17468 1.97711 1.97038 1.95530 2.28388 1.87319 2.12522 2.14991 1.89664 2.23099 2.15368 2.03060 2.09590 1.87315 2.09732 2.31252 1.96674 1.94332 1.89022 1.89212 1.90991 1.85829 2.11540 2.07953 2.08792 1.93971 1.89698 1.90657 1.94377 1.90213 1.87323 1.95611 1.93318 1.93660 1.90365 1.87628 1.85427 2.12171 2.06559 2.09293 1.89350 2.18881 2.20009 1.95235 1.95074 1.88730 1.92167 1.88810 1.85991 2.13910 2.06395 2.07984 2.06814 2.10302 2.11197 2.11107 2.08411 2.08756 2.10407 2.08227 2.09639 2.12981 2.06468 2.08869 1.97881 1.88007 1.94790 1.89510 1.90428 1.85255 2.09162 2.08756 2.10385 2.07920 2.09989 2.10395 1.91108 1.97522 1.91572 1.88344 1.88657 1.88955 2.10419 2.10348 2.07485 2.10385 2.06494 2.11425 2.10686 2.08627 2.09005 2.09911 2.09155 2.09253 2.09573 2.09247 2.09496 2.08593 2.09922 2.09802 3.04751 -0.04840 -0.31023 2.87704 -2.99682 0.03878 0.35709 -2.89050 0.79254 -2.32124 -2.59928 0.57012 -1.35042 0.81358 2.85543 2.68689 -1.43230 0.60955 2.80473 0.70738 -1.31957 -1.22485 2.96099 0.93403 -3.06026 1.12106 -0.99191 0.96581 -1.13606 3.03415 -0.08617 3.13891 3.00413 -0.05398 0.03998 -3.12031 -3.06098 0.06191 2.34789 -1.80488 0.25015 -0.66647 1.46394 -2.76421 -0.01351 -3.11440 3.01575 -0.08515 -0.54440 1.58601 -2.65973 2.51072 -1.64205 0.39539 0.00538 3.12034 -3.05567 0.05930 -0.01653 3.08403 -3.13619 -0.03563 -0.01821 3.13509 3.09916 -0.03072 1.38812 -0.75691 -2.79567 -0.77093 -2.91596 1.32846 -2.79099 1.34716 -0.69160 -0.09316 3.13100 3.02049 -0.03853 -3.11956 0.05431 0.04939 -3.05992 -1.12465 1.93309 0.99320 -2.23223 3.05651 -0.16892 -3.09485 1.00813 -1.01799 1.04116 -1.13904 3.11803 -0.96233 3.14064 1.11453 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-0.00003 0.00004 0.00005 0.00012 0.00006 0.00008 0.00008 -0.00006 -0.00011 -0.00001 0.00000 -0.00008 0.00000 0.00007 0.00001 -0.00002 0.00000 0.00002 0.00006 0.00010 -0.00002 -0.00009 -0.00008 -0.00005 0.00007 -0.00002 0.00003 0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00013 0.00001 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 0.00007 -0.00006 0.00004 0.00000 -0.00004 0.00009 0.00005 0.00005 -0.00002 -0.00011 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00020 -0.00006 0.00030 0.00044 -0.00015 0.00018 -0.00067 -0.00034 -0.00006 -0.00018 0.00053 0.00042 -0.00032 -0.00028 -0.00029 -0.00070 -0.00066 -0.00067 -0.00067 -0.00067 -0.00062 -0.00026 -0.00027 -0.00022 0.00020 0.00012 0.00014 -0.00014 -0.00022 -0.00019 0.00037 0.00023 0.00021 0.00007 -0.00007 -0.00018 0.00006 -0.00005 0.00140 0.00137 0.00139 0.00101 0.00098 0.00100 -0.00022 -0.00007 0.00013 0.00028 -0.00095 -0.00119 -0.00104 -0.00081 -0.00105 -0.00089 -0.00004 0.00003 -0.00016 -0.00009 0.00018 0.00003 0.00031 0.00016 -0.00001 -0.00004 -0.00016 -0.00018 0.00078 0.00088 0.00080 0.00094 0.00104 0.00096 0.00087 0.00098 0.00090 -0.00027 -0.00012 -0.00015 -0.00001 0.00010 0.00007 -0.00001 -0.00004 0.00012 -0.00003 -0.00004 -0.00019 0.00014 0.00000 -0.00068 -0.00076 -0.00059 -0.00075 -0.00083 -0.00067 -0.00070 -0.00078 -0.00062 0.00002 0.00002 0.00017 0.00017 -0.00002 0.00003 -0.00009 -0.00003 0.00005 -0.00001 0.00008 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00022 0.00006 0.00027 -0.00003 0.00019 0.00000 -0.00002 0.00001 -0.00001 0.00019 0.00015 -0.00002 -0.00007 -0.00017 -0.00018 0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 2.69580 2.70638 2.71896 2.80073 2.80062 2.79505 2.68249 2.71831 2.85698 2.62940 2.87484 2.67466 2.72913 2.67831 2.94634 2.09439 2.09013 2.69479 2.68386 2.86561 2.09214 2.08794 2.93204 2.09550 2.08573 2.67611 2.05764 2.11315 2.08837 2.68665 2.07319 2.65852 2.07013 2.66287 2.06555 2.07055 2.66793 2.07245 2.88598 2.09308 2.11797 2.66930 2.06980 2.06948 2.08535 2.11468 2.08627 2.67928 2.67685 2.66888 2.07073 2.67243 2.07443 2.67459 2.07170 2.67161 2.07137 2.07110 1.88706 2.19969 2.17464 1.97717 1.97056 1.95542 2.28383 1.87321 2.12525 2.14994 1.89660 2.23103 2.15353 2.03062 2.09603 1.87314 2.09726 2.31259 1.96657 1.94334 1.89033 1.89203 1.91000 1.85835 2.11539 2.07950 2.08797 1.93947 1.89695 1.90660 1.94382 1.90225 1.87329 1.95619 1.93326 1.93655 1.90355 1.87627 1.85427 2.12163 2.06559 2.09300 1.89351 2.18879 2.20009 1.95237 1.95080 1.88740 1.92165 1.88801 1.85982 2.13905 2.06402 2.07982 2.06817 2.10304 2.11191 2.11103 2.08414 2.08757 2.10410 2.08228 2.09636 2.12978 2.06472 2.08869 1.97894 1.88008 1.94787 1.89503 1.90427 1.85252 2.09161 2.08763 2.10379 2.07924 2.09989 2.10391 1.91117 1.97527 1.91577 1.88342 1.88646 1.88948 2.10421 2.10344 2.07486 2.10383 2.06494 2.11426 2.10687 2.08630 2.09002 2.09912 2.09156 2.09250 2.09573 2.09246 2.09498 2.08593 2.09921 2.09804 3.04731 -0.04847 -0.30993 2.87748 -2.99697 0.03896 0.35642 -2.89084 0.79248 -2.32141 -2.59875 0.57053 -1.35074 0.81329 2.85514 2.68619 -1.43297 0.60888 2.80406 0.70671 -1.32019 -1.22511 2.96072 0.93382 -3.06006 1.12118 -0.99177 0.96567 -1.13628 3.03395 -0.08580 3.13914 3.00434 -0.05391 0.03991 -3.12049 -3.06092 0.06186 2.34929 -1.80351 0.25154 -0.66546 1.46493 -2.76321 -0.01373 -3.11447 3.01587 -0.08487 -0.54536 1.58483 -2.66077 2.50990 -1.64310 0.39449 0.00534 3.12037 -3.05583 0.05920 -0.01635 3.08406 -3.13588 -0.03547 -0.01822 3.13505 3.09901 -0.03090 1.38890 -0.75603 -2.79487 -0.76999 -2.91492 1.32943 -2.79012 1.34814 -0.69070 -0.09343 3.13088 3.02034 -0.03854 -3.11946 0.05438 0.04938 -3.05996 -1.12454 1.93307 0.99316 -2.23242 3.05666 -0.16893 -3.09553 1.00737 -1.01858 1.04041 -1.13988 3.11735 -0.96303 3.13986 1.11391 -0.00018 3.14107 -3.06046 0.08079 0.03672 -3.13704 -3.07808 0.03134 -0.02933 -3.13849 3.10052 -0.00865 -0.02041 3.13976 3.08887 -0.03415 0.02892 -3.13104 -3.11233 0.01090 -0.65365 2.52788 1.43519 -1.66646 -2.83623 0.34530 -0.01847 3.14153 3.10437 -0.01882 -3.09724 0.06265 0.00506 -3.11824 3.09328 -0.05103 -0.00904 3.12984 0.00201 -3.13951 3.12478 -0.01674 0.00596 3.14065 -3.13291 0.00177 -0.00517 -3.14155 3.13635 -0.00003 0.00121 3.13760 -3.13346 0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.005770 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.035619e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 3 4 8 13 19 22 5 6 10 12 7 14 12 15 9 29 30 11 16 11 31 32 13 33 34 18 35 36 37 17 38 17 39 20 40 41 21 42 23 43 44 21 45 46 47 48 49 24 25 26 50 27 51 28 52 28 53 54 1.4266 1.4322 1.4387 1.4822 1.4821 1.4792 1.4195 1.4385 1.5118 1.3914 1.5213 1.4154 1.4442 1.4173 1.559 1.1083 1.1061 1.426 1.4202 1.5164 1.1071 1.1049 1.5515 1.1089 1.1037 1.4161 1.0889 1.1182 1.1051 1.4217 1.0971 1.4068 1.0955 1.4091 1.093 1.0957 1.4118 1.0967 1.5272 1.1076 1.1208 1.4125 1.0953 1.0951 1.1035 1.119 1.104 1.4178 1.4165 1.4123 1.0958 1.4142 1.0977 1.4153 1.0963 1.4138 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 13 13 19 1 1 5 1 1 10 3 3 7 3 3 12 5 5 5 9 9 29 1 1 11 7 7 7 11 11 31 4 4 4 13 13 33 8 8 9 4 4 6 2 2 2 10 10 36 5 5 17 6 6 17 8 8 20 14 14 15 11 11 21 2 2 2 23 23 43 16 16 21 18 18 20 2 2 2 47 47 48 19 19 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 8 8 19 22 22 5 6 6 10 12 12 7 14 14 12 15 15 9 29 30 29 30 30 11 16 16 11 31 32 31 32 32 13 33 34 33 34 34 9 18 18 6 35 35 10 36 37 36 37 37 17 38 38 17 39 39 20 40 40 15 41 41 21 42 42 23 43 44 43 44 44 21 45 45 20 46 46 47 48 49 48 49 49 24 25 25 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 108.1192 126.0263 124.5999 113.2802 112.8945 112.0304 130.857 107.3262 121.7661 123.1808 108.6694 127.8264 123.3966 116.3446 120.086 107.3234 120.1678 132.4975 112.686 111.3442 108.3015 108.4104 109.4299 106.472 121.2033 119.1483 119.6293 111.1369 108.6888 109.2383 111.3699 108.9842 107.3283 112.077 110.7629 110.959 109.0713 107.5026 106.2418 121.5652 118.3497 119.916 108.4896 125.4094 126.0556 111.8616 111.7691 108.1343 110.1035 108.1799 106.5649 122.5612 118.2557 119.1659 118.4955 120.494 121.007 120.9552 119.4109 119.6082 120.5544 119.3052 120.1145 122.0293 118.2974 119.6732 113.3773 107.7203 111.6065 108.581 109.1074 106.1433 119.8409 119.6085 120.5419 119.1295 120.3147 120.5473 109.4968 113.172 109.7627 107.9131 108.0926 108.2634 120.5611 120.5203 118.8803 120.5415 118.3124 121.1375 120.7143 119.5345 119.7511 120.2702 119.8368 119.893 120.0765 119.8898 120.0325 119.5151 120.2765 120.2077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 8 8 3 3 4 4 19 19 19 22 22 22 13 13 13 22 22 22 13 13 13 19 19 19 1 1 6 6 1 1 5 5 1 1 1 12 12 12 1 1 10 10 3 3 3 14 14 14 3 3 7 7 3 3 15 15 3 3 12 12 5 5 5 29 29 29 30 30 30 1 1 16 16 1 1 11 11 7 7 31 31 32 32 4 4 4 33 33 33 34 34 34 8 8 9 9 5 5 38 38 6 6 39 39 8 8 40 40 11 11 42 42 2 2 43 43 44 44 16 16 45 45 19 19 25 25 19 19 24 24 23 23 50 50 23 23 51 51 24 24 52 52 25 25 53 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 3 3 3 4 4 4 4 8 8 8 8 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 5 5 5 5 6 6 6 6 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 5 6 5 6 10 12 10 12 11 16 11 16 10 36 37 10 36 37 23 43 44 23 43 44 47 48 49 47 48 49 7 14 7 14 12 15 12 15 13 33 34 13 33 34 6 35 6 35 9 29 30 9 29 30 17 38 17 38 4 35 4 35 17 39 17 39 11 31 32 11 31 32 11 31 32 9 18 9 18 20 40 20 40 8 18 8 18 8 18 2 36 37 2 36 37 2 36 37 21 42 21 42 15 41 15 41 14 41 14 41 21 45 21 45 20 46 20 46 24 25 24 25 24 25 18 46 18 46 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 174.6095 -2.7733 -17.775 164.8422 -171.7051 2.2221 20.4596 -165.6133 45.4094 -132.9971 -148.928 32.6654 -77.3733 46.6145 163.6042 153.9473 -82.065 34.9248 160.6992 40.53 -75.606 -70.1785 169.6523 53.5163 -175.3398 64.232 -56.8325 55.3366 -65.0916 173.8438 -4.9374 179.8461 172.1237 -3.0928 2.2908 -178.7808 -175.3811 3.5472 134.5245 -103.4122 14.3325 -38.1857 83.8777 -158.3777 -0.7741 -178.4422 172.7897 -4.8785 -31.1919 90.8718 -152.3913 143.8535 -94.0827 22.6542 0.3081 178.7825 -175.0768 3.3976 -0.9471 176.702 -179.6904 -2.0413 -1.0433 179.6276 177.5691 -1.76 79.5335 -43.3677 -160.1801 -44.1711 -167.0723 76.1153 -159.912 77.1868 -39.6256 -5.3379 179.3932 173.0611 -2.2078 -178.7379 3.1117 2.83 -175.3204 -64.4379 110.7582 56.9064 -127.8975 175.1254 -9.6785 -177.3219 57.7614 -58.3264 59.6542 -65.2625 178.6497 -55.1377 179.9456 63.8578 -0.0119 179.9685 -175.3613 4.6191 2.1051 -179.7413 -176.356 1.7977 -1.6831 -179.8218 177.6424 -0.4963 -1.1703 179.8949 176.9765 -1.9583 1.658 -179.3955 -178.3221 0.6244 -37.4518 144.8242 82.2272 -95.4968 -162.5024 19.7736 -1.0584 179.9977 177.8663 -1.0777 -177.4698 3.581 0.2911 -178.6581 177.2414 -2.9135 -0.5204 179.3247 0.1158 -179.8802 179.0349 -0.961 0.3431 179.9468 -179.5017 0.102 -0.2977 -179.9993 179.6982 -0.0034 0.0701 179.7719 -179.533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2915999999998 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50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.7246 -0.8927 -0.0603 1.1514 -152.0449 -150.3658 -172.2069 -9.3983 4.3551 -0.2135 6.1610 7.8401 -14.0010 -9.3983 4.3551 -0.2135 15.5036 -25.3769 2.2853 -7.9717 -20.5153 19.7185 14.0523 -2.0735 -0.2209 -7.7598 -14484.4053 -3762.5046 -474.6725 -40.5619 -17.5871 66.3454 -31.2122 -3.4172 10.4270 -3060.8488 -2948.7804 -816.5684 -92.9595 14.4003 -26.7690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:22,28,26,27,21,20,17,24,25,18,14,15,16,9,7,10,13,12,19,23,11,5,6,4,8,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54NNC3C3C3C3CC3CCC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s5;s1;s7;s4;s8s9;s4s6;s2s10;s5;s6;s8;s14s15;s11;s2;s16;s18s20;s2;s19;s23;s23;s24;s25;s26s27;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141761 0.0840562 0.0703266 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= 313 313 313 313 313 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 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= 24310 NPrTT= 123922 LenC2= 19600 LenP2D= 59511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.78D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 317 317 317 317 317 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.83562061572 -1113.94955361029 -0.113932994566 -1114.17985297629 -0.230299366001 -1113.35290418972 0.826948786563 -1114.22353453578 -0.870630346054 -1114.30913952863 -0.085604992852 -1114.30966595783 -0.000526429200 -1114.30970754417 -0.000041586335 -1114.30972319180 -0.000015647639 -1114.30982759577 -0.000104403967 -1114.30985340101 -0.000025805241 -1114.30985148547 0.000001915538 -1114.30985364086 -0.000002155385 -1114.30985370320 -0.000000062340 -1114.30985370468 -0.000000001480 -1114.30985370478 -0.000000000105 -1114.30985370478 0.000000000006 -1114.30985370 17 1.110281572434e+03 -7.400976482292e+03 2.769819164088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. -2.85078731e-01 -3.51220292e-01 -2.37067043e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 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 0.007453054 -0.029132533 0.005205119 -0.002553043 -0.007809554 0.005869891 0.025173956 -0.012235945 -0.001212832 -0.024683525 0.013380081 0.010415157 0.008189417 0.001474074 -0.006524943 0.014576976 0.022505168 -0.001093604 0.004615387 0.011455010 0.003927316 -0.006125261 0.011480586 -0.003669541 -0.003911186 -0.011140778 -0.000520731 -0.004594086 0.007271935 0.001093163 0.008323757 -0.012664309 0.014249118 -0.004138146 0.018007932 -0.004138430 0.008602737 -0.004018626 0.002899015 0.004088158 -0.017636357 0.003354396 -0.006785271 0.008616548 -0.001341248 -0.001632230 -0.009289815 -0.014699871 -0.002098390 0.018682708 -0.002093052 0.002384956 0.002157256 -0.000680895 -0.010472164 -0.014183108 -0.004221253 -0.008074023 0.001862213 -0.003387024 0.002796229 -0.017681473 0.003497716 0.002470259 -0.001133323 0.019195005 0.022430038 0.011899212 -0.005074220 -0.001189537 -0.013423935 0.002904145 -0.013245293 0.007774876 -0.003565702 -0.001847766 -0.012471587 0.002832312 -0.010255160 0.008097992 -0.000898913 -0.012664404 -0.004193937 0.001867089 -0.000573210 -0.007921494 -0.003621240 0.006196275 0.002280139 -0.001475885 0.001950086 0.008026263 0.002948862 -0.000960818 -0.006441880 0.001718756 -0.009020373 -0.008002205 -0.003881214 -0.002433789 -0.007083762 -0.000866638 -0.004361756 0.001572337 0.000482498 0.004507687 0.011538745 -0.009463663 0.001344414 0.001466388 0.004122836 0.004584338 -0.004601390 0.001155590 -0.003527673 0.005669725 -0.000297803 -0.001741673 0.010367579 0.000696662 0.004297731 0.004782694 -0.000266326 0.006052001 0.000573720 0.002452468 0.008873457 -0.002541239 0.001987364 0.000346785 0.013046537 -0.008111314 -0.005759113 -0.001149931 -0.002393082 -0.000160431 -0.006916661 0.000294302 -0.005866360 -0.002968907 -0.003787777 -0.003781591 0.010618290 -0.009024822 0.006415116 0.001305054 0.003064023 0.006748047 -0.002036422 0.000356643 0.003453837 0.005553618 -0.001566021 -0.001470843 -0.006583193 0.001050270 -0.005513550 0.004130187 -0.000450106 -0.006434033 -0.002334502 0.000688434 0.029132533 0.008196208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.34456213835 -1114.34457262601 -0.000010487659 -1114.34457253410 0.000000091912 -1114.34457269040 -0.000000156298 -1114.34457269407 -0.000000003673 -1114.34457269602 -0.000000001944 -1114.34457269614 -0.000000000126 -1114.34457269618 -0.000000000036 -1114.34457270 8 1.108455212922e+03 -7.336732193337e+03 2.738925053042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.049231 -13.992040 -9.952325 -9.936669 -9.930077 -9.924620 -9.922957 -9.919060 -9.909926 -9.909627 -9.909299 -9.908567 -9.907900 -9.907807 -9.907490 -9.904904 -9.903730 -9.903454 -9.902198 -9.901880 -9.901840 -9.901418 -9.898678 -9.895898 -9.892718 -9.891186 -9.890724 -9.885900 -0.901024 -0.840624 -0.789376 -0.770936 -0.765521 -0.735575 -0.715154 -0.703947 -0.688271 -0.685136 -0.668760 -0.663965 -0.643290 -0.628865 -0.625843 -0.594292 -0.587943 -0.561970 -0.546297 -0.538901 -0.534440 -0.521054 -0.516738 -0.508419 -0.500909 -0.464873 -0.457557 -0.443531 -0.437707 -0.430450 -0.422271 -0.418120 -0.414653 -0.412073 -0.400653 -0.397775 -0.391478 -0.387489 -0.380926 -0.377023 -0.371190 -0.370386 -0.366455 -0.356968 -0.351600 -0.348555 -0.346230 -0.342961 -0.334254 -0.333254 -0.324169 -0.320215 -0.316998 -0.312916 -0.307107 -0.302766 -0.301209 -0.295866 -0.293882 -0.291266 -0.284539 -0.280006 -0.245208 -0.225794 -0.221820 -0.218510 -0.215331 -0.190184 -0.171555 -0.165198 -0.049594 -0.040661 -0.034734 -0.033825 -0.032315 -0.004695 0.026609 0.072984 0.079836 0.087488 0.089781 0.094063 0.098851 0.102350 0.105529 0.108492 0.109458 0.115853 0.119081 0.121110 0.121438 0.126336 0.134424 0.134928 0.135974 0.141576 0.145351 0.147869 0.149754 0.151181 0.154183 0.157067 0.160772 0.162070 0.169528 0.172646 0.179612 0.179855 0.184560 0.192026 0.195723 0.199630 0.207693 0.210583 0.213114 0.216249 0.221718 0.224686 0.226540 0.234938 0.237637 0.246843 0.253246 0.257999 0.262359 0.264343 0.267022 0.269279 0.272760 0.279513 0.282254 0.287685 0.291125 0.293362 0.296271 0.301563 0.310143 0.317511 0.318441 0.326490 0.334012 0.334252 0.340964 0.343873 0.345849 0.346226 0.353333 0.358168 0.359337 0.362505 0.363791 0.366905 0.371232 0.373229 0.374508 0.377321 0.378523 0.384203 0.393060 0.394441 0.398190 0.403271 0.403839 0.406826 0.409643 0.411706 0.415859 0.421937 0.424602 0.431173 0.436029 0.439669 0.444057 0.448812 0.451579 0.455298 0.460899 0.466964 0.472677 0.483626 0.491474 0.495560 0.501788 0.505673 0.513293 0.521004 0.533763 0.539101 0.543146 0.550078 0.560082 0.571114 0.577932 0.585756 0.599804 0.609535 0.613712 0.617656 0.624158 0.626180 0.632415 0.636256 0.641238 0.648758 0.665335 0.672324 0.677751 0.685374 0.708715 0.720405 0.732889 0.739708 0.759880 0.765241 0.768782 0.791349 0.793546 0.812910 0.834899 0.846589 0.863506 0.885703 0.900447 0.905217 0.907394 0.917206 0.918764 0.926039 0.933972 0.941535 0.950027 0.958599 0.974985 0.978576 0.988400 0.998742 1.001396 1.009423 1.026692 1.034470 1.045227 1.058052 1.067787 1.085034 1.096442 1.110263 1.112178 1.116796 1.123751 1.141447 1.149528 1.155614 1.167191 1.168570 1.174302 1.194463 1.202759 1.222567 1.239677 1.257258 1.262857 1.277309 1.289706 1.302068 1.312245 1.328994 1.343504 1.384354 1.396334 1.410286 1.454130 1.484144 1.492140 1.501116 1.538778 1.572830 22.309660 22.328778 22.370154 22.487946 22.533161 22.541367 22.559056 22.564253 22.577868 22.579711 22.597066 22.616257 22.632017 22.637284 22.664527 22.669859 22.677016 22.684758 22.691310 22.697373 22.699698 22.733803 22.770088 22.782467 22.791424 22.816112 31.544385 31.562275 22.045458 22.049499 15.955328 15.956477 15.952691 15.957116 15.958135 15.954215 15.955368 15.954265 15.955190 15.954866 15.954606 15.957466 15.955830 15.955897 15.956594 15.955991 15.955962 15.956214 15.956795 15.955037 15.952773 15.954537 15.954885 15.955765 15.955267 15.952982 1.799976 1.724037 1.499668 1.495171 1.512070 1.518944 1.510228 1.493291 1.566713 1.628595 1.605693 1.655263 1.618975 1.598613 1.574449 1.518570 1.532776 1.473709 1.443917 1.448810 1.502887 1.551344 1.428142 1.447678 1.396874 1.292642 0.992721 1.180098 1.262765 1.149205 1.224669 1.273534 1.186226 1.227927 1.264548 1.255116 1.207993 1.308087 1.252392 1.297400 1.315394 1.211167 1.185022 1.234413 1.249193 1.252496 1.264487 1.184221 1.222574 1.261830 1.243185 1.344215 1.238026 1.160949 1.241991 1.177381 1.373160 1.441586 1.374801 1.445598 1.458160 1.223779 1.149001 1.187112 1.128302 1.231244 1.188706 1.325076 1.392774 1.664841 1.463945 1.417461 1.365045 1.400244 1.476259 1.583516 1.556603 1.237550 1.258312 1.373490 1.614452 1.351407 1.360684 1.341697 1.361710 1.247686 1.355523 1.368942 1.292679 1.265807 1.248919 1.105238 1.217752 1.109040 1.217688 1.223141 1.161257 1.263035 1.356019 1.270853 1.216798 1.269972 1.384500 1.190412 1.376223 1.402470 1.458696 1.350946 1.223491 1.289344 1.207175 1.613405 1.572888 1.394344 1.293428 1.477445 1.219549 1.330866 1.427893 1.241814 1.314393 1.276933 1.397735 1.244538 1.476175 1.336288 1.362801 1.478852 1.333872 1.320099 1.340007 1.351913 1.305785 1.452868 1.479057 1.447452 1.400248 1.535288 1.730154 1.700306 1.628143 1.634118 1.809348 1.964854 1.433835 1.701375 1.623073 1.998292 1.737247 1.782103 2.060466 1.974940 1.835256 1.701496 1.900802 2.032888 1.765056 1.693366 1.753524 1.743931 1.718637 2.014755 1.941774 1.678854 1.789066 1.764088 2.039733 1.961453 1.747478 1.930553 1.864531 1.888196 2.114792 2.071597 1.974854 1.733246 2.148204 2.115631 2.280849 1.847732 1.962119 1.997059 2.142980 2.007398 1.851710 2.096989 1.875620 1.941000 2.136029 1.970175 1.938750 2.021670 2.250765 2.013174 2.164422 2.240311 1.922610 2.656069 2.243364 2.896718 2.693363 2.637449 2.500243 2.470144 2.227987 2.085609 2.191699 2.273944 2.414673 2.824075 2.714605 2.305548 2.458372 2.212751 2.290188 2.279348 2.255707 2.277672 2.244046 2.398005 2.858761 2.766294 2.653261 2.940770 2.831979 2.928943 2.875380 2.916090 2.930624 2.947164 2.895125 2.918085 2.925015 2.895998 3.012534 3.002609 2.876598 2.940444 2.845961 2.955961 2.885160 2.860672 2.869356 2.746194 2.772673 2.714288 2.809794 2.737359 2.785886 2.720790 2.657893 2.729357 2.691209 2.823002 2.646589 2.629147 2.775397 2.679062 3.003187 2.700511 2.832876 2.973227 2.834410 2.815884 2.708655 2.831247 2.744653 2.841470 2.986113 2.815726 2.986044 2.980675 2.902676 3.229917 3.796388 3.974905 57.408630 57.407931 57.409082 57.409959 57.407009 57.411852 57.400435 57.398844 57.409191 57.405053 57.415006 57.402299 57.405204 57.403934 57.394740 57.390027 57.390008 57.391451 57.393388 57.394755 57.395773 57.400170 57.394268 57.381432 57.386709 57.383572 80.071724 80.070140 1.108455212922D+03 PT11886.900S 2017-05-29T21:20:43.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15911 0.83100 0.82152 0.74040 0.98826 0.97947 1.14849 0.09300 0.11982 0.41657 1.15938 0.83082 0.83369 0.74790 0.90570 1.09504 1.02410 0.03370 0.24953 0.14913 1.17421 0.81369 0.75283 0.33409 0.88884 0.88736 0.86141 0.07511 0.04410 0.21061 1.17427 0.81401 0.75596 0.29613 0.87133 0.90201 0.83452 -0.13587 -0.11243 0.20477 1.17432 0.81387 0.75328 0.34606 0.90450 0.91662 0.78875 -0.22376 -0.11310 0.19934 1.17424 0.81379 0.75369 0.37889 0.93480 0.92393 0.80313 -0.15435 -0.18155 0.21490 1.17420 0.81413 0.72404 0.64826 0.91204 0.88445 0.90915 0.19650 0.10896 0.19294 1.17431 0.81388 0.75987 0.33460 0.93708 0.80815 0.85509 -0.05646 0.04923 0.13464 1.17420 0.81413 0.72262 0.67031 0.87588 0.93033 0.89801 0.12239 0.22244 0.16172 1.17416 0.81407 0.72208 0.64937 0.87185 0.91711 0.92849 0.10052 0.17670 0.18413 1.17433 0.81386 0.75497 0.35548 0.88727 0.92355 0.79711 -0.09208 -0.13656 0.12971 1.17418 0.81394 0.73221 0.60351 0.91900 0.93342 0.83913 0.10362 0.21141 0.26924 1.17430 0.81407 0.73208 0.64024 0.81001 0.89688 0.94277 0.02999 0.12747 0.23389 1.17433 0.81401 0.74922 0.55486 0.93117 0.92169 0.78810 0.18751 0.07915 0.26404 1.17432 0.81403 0.74780 0.55673 0.92372 0.93539 0.77892 0.10818 0.18633 0.25470 1.17428 0.81397 0.75115 0.51526 0.90487 0.93851 0.81133 0.14339 0.00843 0.23457 1.17434 0.81409 0.75281 0.50270 0.93170 0.93413 0.77294 0.04387 0.06510 0.25114 1.17437 0.81399 0.75420 0.54904 0.91134 0.92112 0.79401 0.19597 0.08368 0.24348 1.17423 0.81406 0.72726 0.70791 0.89695 0.94523 0.83883 0.09562 0.23269 0.10736 1.17435 0.81407 0.75241 0.54340 0.91145 0.92797 0.79444 0.14373 0.02739 0.21401 1.17435 0.81410 0.75451 0.50685 0.89908 0.94617 0.79174 0.01129 0.15528 0.19514 1.17423 0.81427 0.73404 0.68831 0.92690 0.85734 0.92181 0.20122 0.15196 0.19649 1.17433 0.81386 0.75717 0.36127 0.91557 0.92455 0.77438 -0.18945 -0.20927 0.18483 1.17435 0.81398 0.75359 0.53026 0.93870 0.92916 0.76912 0.15553 0.12464 0.23165 1.17434 0.81398 0.75326 0.52215 0.92901 0.93774 0.77345 0.03300 0.22368 0.24718 1.17438 0.81411 0.75588 0.50747 0.92390 0.93956 0.76228 -0.03413 0.15124 0.24288 1.17438 0.81409 0.75497 0.50907 0.93738 0.92605 0.76272 0.10456 0.03394 0.23738 1.17438 0.81414 0.75552 0.51504 0.94153 0.91768 0.76671 0.12558 -0.00244 0.23608 0.51446 0.24194 0.51881 0.25562 0.51343 0.24529 0.51945 0.25443 0.52158 0.25221 0.51243 0.21142 0.51837 0.22066 0.52315 0.29925 0.51790 0.23436 0.52060 0.24788 0.52097 0.23744 0.52392 0.22335 0.52121 0.25170 0.52048 0.24051 0.52348 0.25893 0.51937 0.28378 0.52101 0.24329 0.52076 0.24449 0.51575 0.21987 0.51855 0.29378 0.51683 0.25500 0.52037 0.23830 0.52160 0.23080 0.52100 0.24943 0.52129 0.24791 0.52067 0.24660 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 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 H H H H -0.297648 -0.028976 -0.042248 0.395301 0.440122 0.338507 -0.564665 0.189604 -0.592024 -0.538475 0.392379 -0.599652 -0.401690 -0.464075 -0.480120 -0.295777 -0.242837 -0.441217 -0.540134 -0.303231 -0.248518 -0.666571 0.492747 -0.420993 -0.407801 -0.237571 -0.254533 -0.244222 0.243594 0.225571 0.241288 0.226123 0.226219 0.276151 0.260975 0.177600 0.247739 0.231523 0.241591 0.252723 0.227089 0.239008 0.217587 0.196849 0.235703 0.234747 0.264379 0.187672 0.228165 0.241331 0.247608 0.229565 0.230792 0.232724 0.00000 -9.92462 -9.92296 -9.91906 -9.90993 -9.90963 -9.90930 -9.90857 -9.90790 -9.90781 -9.90749 -9.90490 -9.90373 -9.90345 -9.90220 -9.90188 -9.90184 -9.90142 -9.89868 -9.89590 -9.89272 -9.89119 -9.89072 -9.88590 -0.90102 -0.84062 -0.78938 -0.77094 -0.76552 -0.73557 -0.71515 -0.70395 -0.68827 -0.68514 -0.66876 -0.66397 -0.64329 -0.62886 -0.62584 -0.59429 -0.58794 -0.56197 -0.54630 -0.53890 -0.53444 -0.52105 -0.51674 -0.50842 -0.50091 -0.46487 -0.45756 -0.44353 -0.43771 -0.43045 -0.42227 -0.41812 -0.41465 -0.41207 -0.40065 -0.39777 -0.39148 -0.38749 -0.38093 -0.37702 -0.37119 -0.37039 -0.36646 -0.35697 -0.35160 -0.34855 -0.34623 -0.34296 -0.33425 -0.33325 -0.32417 -0.32022 -0.31700 -0.31292 -0.30711 -0.30277 -0.30121 -0.29587 -0.29388 -0.29127 -0.28454 -0.28001 -0.24521 -0.22579 -0.22182 -0.21851 -0.21533 -0.19018 -0.17155 -0.16520 -0.04959 -0.04066 -0.03473 -0.03383 -0.03232 -0.00470 0.02661 0.07298 0.07984 0.08749 0.08978 0.09406 0.09885 0.10235 0.10553 0.10849 0.10946 0.11585 0.11908 0.12111 0.12144 0.12634 0.13442 0.13493 0.13597 0.14158 0.14535 0.14787 0.14975 0.15118 0.15418 0.15707 0.16077 0.16207 0.16953 0.17265 0.17961 0.17986 0.18456 0.19203 0.19572 0.19963 0.20769 0.21058 0.21311 0.21625 0.22172 0.22469 0.22654 0.23494 0.23764 0.24684 0.25325 0.25800 0.26236 0.26434 0.26702 0.26928 0.27276 0.27951 0.28225 0.28769 0.29113 0.29336 0.29627 0.30156 0.31014 0.31751 0.31844 0.32649 0.33401 0.33425 0.34096 0.34387 0.34585 0.34623 0.35333 0.35817 0.35934 0.36250 0.36379 0.36690 0.37123 0.37323 0.37451 0.37732 0.37852 0.38420 0.39306 0.39444 0.39819 0.40327 0.40384 0.40683 0.40964 0.41171 0.41586 0.42194 0.42460 0.43117 0.43603 0.43967 0.44406 0.44881 0.45158 0.45530 0.46090 0.46696 0.47268 0.48363 0.49147 0.49556 0.50179 0.50567 0.51329 0.52100 0.53376 0.53910 0.54315 0.55008 0.56008 0.57111 0.57793 0.58576 0.59980 0.60954 0.61371 0.61766 0.62416 0.62618 0.63242 0.63626 0.64124 0.64876 0.66533 0.67232 0.67775 0.68537 0.70872 0.72041 0.73289 0.73971 0.75988 0.76524 0.76878 0.79135 0.79355 0.81291 0.83490 0.84659 0.86351 0.88570 0.90045 0.90522 0.90739 0.91721 0.91876 0.92604 0.93397 0.94154 0.95003 0.95860 0.97499 0.97858 0.98840 0.99874 1.00140 1.00942 1.02669 1.03447 1.04523 1.05805 1.06779 1.08503 1.09644 1.11026 1.11218 1.11680 1.12375 1.14145 1.14953 1.15561 1.16719 1.16857 1.17430 1.19446 1.20276 1.22257 1.23968 1.25726 1.26286 1.27731 1.28971 1.30207 1.31224 1.32899 1.34350 1.38435 1.39633 1.41029 1.45413 1.48414 1.49214 1.50112 1.53878 1.57283 22.30966 22.32878 22.37015 22.48795 22.53316 22.54137 22.55906 22.56425 22.57787 22.57971 22.59707 22.61626 22.63202 22.63728 22.66453 22.66986 22.67702 22.68476 22.69131 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15918 0.83099 0.81717 0.77959 0.96690 0.96536 1.15017 0.12564 0.12246 0.43297 1.15938 0.83092 0.82778 0.75306 0.89561 1.21103 0.90626 0.05612 0.42272 0.04398 1.17430 0.81373 0.75142 0.39865 0.86549 0.88090 0.85063 0.06109 0.04330 0.20368 1.17440 0.81407 0.75752 0.34354 0.85672 0.87148 0.82560 -0.14090 -0.10515 0.19204 1.17435 0.81392 0.75275 0.37002 0.90108 0.89738 0.79783 -0.23172 -0.09580 0.17031 1.17431 0.81388 0.75309 0.41011 0.91893 0.90379 0.80216 -0.15227 -0.16997 0.20744 1.17426 0.81415 0.72244 0.66659 0.89317 0.88509 0.89459 0.17721 0.13929 0.17296 1.17435 0.81392 0.75850 0.37210 0.90365 0.80334 0.87411 0.05350 0.01092 0.03388 1.17425 0.81416 0.72021 0.69638 0.86417 0.92890 0.88624 0.11994 0.23548 0.15465 1.17423 0.81410 0.72092 0.66204 0.85746 0.91330 0.91626 0.10514 0.17459 0.18266 1.17438 0.81385 0.75598 0.38448 0.85457 0.91848 0.81411 0.00364 -0.13426 0.04028 1.17425 0.81402 0.73304 0.61214 0.90195 0.92303 0.83200 0.11808 0.20549 0.27547 1.17436 0.81414 0.73070 0.65281 0.79897 0.88990 0.93142 0.04164 0.15312 0.19505 1.17437 0.81405 0.74845 0.57438 0.92288 0.90063 0.79309 0.17542 0.08941 0.25906 1.17435 0.81407 0.74756 0.57049 0.91356 0.92365 0.78364 0.09997 0.18419 0.25290 1.17435 0.81402 0.75235 0.53691 0.85786 0.93013 0.83796 0.18832 0.03102 0.19688 1.17439 0.81415 0.75224 0.51950 0.92298 0.90839 0.77895 0.06094 0.07064 0.24098 1.17439 0.81402 0.75279 0.55897 0.86093 0.91599 0.83662 0.19602 0.07575 0.22960 1.17430 0.81411 0.72767 0.69402 0.87721 0.92000 0.84751 0.10537 0.20497 0.12183 1.17440 0.81413 0.75289 0.55061 0.85539 0.91445 0.83963 0.17744 0.01222 0.17161 1.17440 0.81415 0.75400 0.52922 0.84394 0.93759 0.82717 0.09599 0.14862 0.12673 1.17429 0.81432 0.73332 0.69706 0.93289 0.90637 0.83777 0.21930 0.19399 0.12960 1.17442 0.81398 0.75744 0.39654 0.89524 0.88650 0.79489 -0.13818 -0.17112 0.13955 1.17439 0.81401 0.75159 0.55933 0.93233 0.88504 0.79492 0.15770 0.08223 0.22423 1.17439 0.81406 0.75067 0.55645 0.90592 0.90940 0.79761 0.07594 0.22814 0.23943 1.17442 0.81414 0.75515 0.52296 0.90385 0.90898 0.78970 -0.03368 0.16900 0.22035 1.17442 0.81415 0.75546 0.51897 0.92064 0.89121 0.79050 0.13001 0.01131 0.21299 1.17442 0.81417 0.75502 0.53250 0.91900 0.89389 0.78913 0.10421 0.07046 0.19395 0.51021 0.25393 0.51439 0.26353 0.50963 0.25719 0.51512 0.26864 0.51310 0.26954 0.50951 0.22949 0.51422 0.22990 0.51452 0.29721 0.51460 0.25581 0.51660 0.25852 0.51610 0.24389 0.51716 0.22478 0.51663 0.26308 0.51654 0.24874 0.51483 0.26116 0.51145 0.29103 0.51571 0.25276 0.51575 0.25443 0.51206 0.24020 0.50950 0.30071 0.51392 0.25860 0.51174 0.22429 0.51634 0.25261 0.51633 0.25985 0.51639 0.25975 0.51609 0.25735 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 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 H H H H -0.350428 -0.106848 -0.043200 0.410678 0.449886 0.338521 -0.539748 0.201741 -0.594373 -0.520717 0.374488 -0.589477 -0.382093 -0.451734 -0.464375 -0.319804 -0.243169 -0.415086 -0.486980 -0.262780 -0.251808 -0.638903 0.450729 -0.375770 -0.452005 -0.224872 -0.219675 -0.246749 0.235865 0.222077 0.233183 0.216232 0.217356 0.260998 0.255886 0.188266 0.229597 0.224872 0.240010 0.258057 0.220287 0.234720 0.224018 0.197514 0.231535 0.229829 0.247732 0.189784 0.227481 0.263967 0.231042 0.223822 0.223862 0.226558 0.00000 -2.49089973e-01 -2.66823066e-01 2.55222352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6331 -0.6782 0.6487 1.1321 -157.0015 -151.6420 -167.9257 -7.9292 8.2772 -3.2114 1.8549 7.2144 -9.0693 -7.9292 8.2772 -3.2114 22.7708 -30.4855 32.2534 1.3618 -22.8826 14.0781 1.9770 -5.9405 0.7087 -3.9184 -14696.2162 -3644.1943 -831.7569 44.5410 356.7479 -5.1168 5.2383 48.7547 96.1685 -3105.8862 -2924.6416 -818.8227 -146.2376 16.5595 -61.5812 0 -1114.3445727 8.364E-9 1.209E-5 1.3790585,5.3637146,-6.742773,-5.895148,6.153879,-2.3876085 C01 [X(C26H26N2)] -0.24909 -0.2668231 0.2552224 @ 0.000012930 0.000046879 -0.000030515 0.000012431 0.000034314 -0.000002292 -0.000004275 -0.000007108 -0.000004472 0.000005287 -0.000012883 0.000034996 0.000016627 0.000012838 0.000010097 -0.000021434 -0.000000062 -0.000011926 0.000030591 0.000018923 -0.000022778 -0.000013320 -0.000061036 -0.000003414 -0.000023534 -0.000007846 0.000034038 -0.000000858 0.000007940 -0.000011372 0.000006716 0.000001804 0.000000249 0.000009053 0.000004079 -0.000007403 -0.000044737 -0.000000610 -0.000020701 -0.000003744 -0.000018826 0.000005850 0.000007688 -0.000002267 0.000000385 0.000003962 0.000020244 0.000002538 -0.000009137 0.000010784 -0.000009474 0.000001585 0.000005074 0.000006269 0.000013125 -0.000015628 0.000010230 0.000003888 -0.000000210 0.000005135 -0.000000115 -0.000001022 0.000007632 0.000006030 -0.000004462 -0.000027427 -0.000013264 -0.000001902 0.000003770 -0.000008310 -0.000014180 0.000005605 0.000015539 -0.000006490 -0.000001875 0.000003634 -0.000000502 0.000002224 -0.000001948 -0.000011851 0.000004988 -0.000005027 0.000003279 0.000000985 -0.000011368 -0.000001256 -0.000000452 -0.000002043 -0.000002322 -0.000007020 -0.000000447 0.000006058 -0.000008728 0.000002590 0.000010305 0.000003014 -0.000011634 -0.000013347 0.000009778 0.000009724 0.000001926 0.000005274 0.000004153 -0.000000163 -0.000004901 0.000004903 0.000000810 0.000002973 0.000005496 0.000003711 0.000000704 -0.000000828 0.000004497 -0.000006527 0.000001830 -0.000000092 -0.000011876 0.000002723 -0.000017086 0.000005154 -0.000002389 0.000002439 -0.000008642 0.000001015 0.000003022 0.000006890 -0.000004801 -0.000002413 -0.000004907 -0.000000736 0.000002401 -0.000000685 -0.000000662 -0.000006217 0.000009934 0.000001368 -0.000000023 0.000006582 0.000001467 0.000003074 0.000007267 0.000003979 0.000004267 -0.000002227 -0.000001629 0.000003115 0.000005615 0.000003735 0.000006448 -0.000000272 -0.000006915 -0.000001844 -0.000002020 -0.000001564 -0.000000383 0.000006201 0.000000959 -0.000001413 0.000000834 0.000001691 -0.000004789 0.000006694 340.2915999999998 AuxInfo=1/0/N:22,28,26,27,21,20,17,24,25,18,14,15,16,9,7,10,13,12,19,23,11,5,6,4,8,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54NNC3C3C3C3CC3CCC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s5;s1;s7;s4;s8s9;s4s6;s2s10;s5;s6;s8;s14s15;s11;s2;s16;s18s20;s2;s19;s23;s23;s24;s25;s26s27;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000065468 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C26H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.2915999999998 0 1 AuxInfo=1/0/N:22,28,26,27,21,20,17,24,25,18,14,15,16,9,7,10,13,12,19,23,11,5,6,4,8,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54NNC3C3C3C3CC3CCC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s5;s1;s7;s4;s8s9;s4s6;s2s10;s5;s6;s8;s14s15;s11;s2;s16;s18s20;s2;s19;s23;s23;s24;s25;s26s27;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21216.inp" -scrdir="/scratch/" chk=000065468-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 000065468 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 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 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 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 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 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| 0.000108 0.000025 0.093149 0.023557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.819556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2375.0073524200 332 776 332 98 98 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 C26H26N2 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 0 340.2915999999998 AuxInfo=1/0/N:22,28,26,27,21,20,17,24,25,18,14,15,16,9,7,10,13,12,19,23,11,5,6,4,8,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54NNC3C3C3C3CC3CCC3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s5;s1;s7;s4;s8s9;s4s6;s2s10;s5;s6;s8;s14s15;s11;s2;s16;s18s20;s2;s19;s23;s23;s24;s25;s26s27;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141761 0.0840562 0.0703266 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= 24310 NPrTT= 123922 LenC2= 19600 LenP2D= 59511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.78D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 317 317 317 317 317 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.91874999866 -1114.01497070780 -0.096220709147 -1114.20781153671 -0.192840828902 -1113.57144769557 0.636363841139 -1114.28590028221 -0.714452586645 -1114.34289171793 -0.056991435718 -1114.34417639217 -0.001284674235 -1114.34421797126 -0.000041579092 -1114.34423753216 -0.000019560907 -1114.34451566636 -0.000278134199 -1114.34453468292 -0.000019016556 -1114.34453106442 0.000003618503 -1114.34453513168 -0.000004067265 -1114.34453526624 -0.000000134557 -1114.34453526685 -0.000000000616 -1114.34453526703 -0.000000000174 -1114.34453526709 -0.000000000062 -1114.34453527 17 1.108455440636e+03 -7.336732581363e+03 2.738925253040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 939523220 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= 670000000 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= 2.29D-14 1.00D-09 XBig12= 7.32D+02 1.39D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.69D+02 2.19D+00. 162 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.78D-01 5.67D-02. 162 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.84D-04 7.38D-04. 96 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.34D-08 1.63D-05. 9 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 4.80D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.80D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 756 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.072 35.590 338.875 -30.782 19.633 173.354 645.770 59.796 674.065 -86.720 64.157 312.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10881.100S 2017-05-29T22:06:22.000+02:00 -14.04923 -13.99203 -9.95232 -9.93667 -9.93008 -9.92462 -9.92295 -9.91905 -9.90992 -9.90962 -9.90930 -9.90857 -9.90790 -9.90781 -9.90749 -9.90491 -9.90373 -9.90345 -9.90219 -9.90188 -9.90184 -9.90141 -9.89868 -9.89589 -9.89272 -9.89118 -9.89072 -9.88590 -0.90103 -0.84062 -0.78937 -0.77093 -0.76552 -0.73557 -0.71515 -0.70395 -0.68827 -0.68514 -0.66876 -0.66397 -0.64329 -0.62887 -0.62584 -0.59429 -0.58794 -0.56197 -0.54630 -0.53890 -0.53444 -0.52105 -0.51674 -0.50842 -0.50091 -0.46487 -0.45755 -0.44353 -0.43771 -0.43045 -0.42227 -0.41812 -0.41465 -0.41207 -0.40065 -0.39777 -0.39148 -0.38749 -0.38093 -0.37702 -0.37119 -0.37039 -0.36645 -0.35697 -0.35160 -0.34855 -0.34623 -0.34296 -0.33425 -0.33325 -0.32417 -0.32022 -0.31700 -0.31291 -0.30711 -0.30276 -0.30121 -0.29587 -0.29388 -0.29126 -0.28454 -0.28000 -0.24521 -0.22579 -0.22182 -0.21851 -0.21533 -0.19019 -0.17156 -0.16519 -0.04959 -0.04066 -0.03473 -0.03382 -0.03231 -0.00470 0.02661 0.07299 0.07984 0.08749 0.08978 0.09406 0.09885 0.10235 0.10553 0.10849 0.10946 0.11586 0.11908 0.12111 0.12144 0.12634 0.13443 0.13493 0.13597 0.14158 0.14535 0.14787 0.14975 0.15118 0.15418 0.15707 0.16078 0.16208 0.16953 0.17265 0.17961 0.17986 0.18456 0.19203 0.19572 0.19963 0.20769 0.21058 0.21312 0.21625 0.22171 0.22469 0.22654 0.23494 0.23764 0.24685 0.25325 0.25801 0.26236 0.26435 0.26702 0.26927 0.27277 0.27952 0.28226 0.28769 0.29114 0.29337 0.29627 0.30158 0.31014 0.31752 0.31844 0.32649 0.33402 0.33426 0.34097 0.34388 0.34585 0.34623 0.35334 0.35818 0.35935 0.36251 0.36379 0.36691 0.37124 0.37323 0.37451 0.37733 0.37853 0.38422 0.39308 0.39445 0.39820 0.40326 0.40384 0.40685 0.40966 0.41171 0.41586 0.42197 0.42462 0.43119 0.43604 0.43968 0.44406 0.44882 0.45159 0.45530 0.46092 0.46698 0.47269 0.48364 0.49148 0.49557 0.50179 0.50567 0.51330 0.52101 0.53376 0.53911 0.54314 0.55008 0.56007 0.57111 0.57794 0.58577 0.59979 0.60953 0.61371 0.61765 0.62415 0.62619 0.63241 0.63625 0.64123 0.64876 0.66535 0.67235 0.67776 0.68539 0.70871 0.72041 0.73290 0.73971 0.75988 0.76524 0.76880 0.79136 0.79354 0.81289 0.83487 0.84657 0.86350 0.88570 0.90045 0.90522 0.90740 0.91721 0.91876 0.92604 0.93398 0.94153 0.95003 0.95860 0.97499 0.97857 0.98840 0.99875 1.00140 1.00942 1.02670 1.03447 1.04523 1.05805 1.06779 1.08504 1.09645 1.11028 1.11218 1.11680 1.12376 1.14145 1.14953 1.15562 1.16719 1.16857 1.17430 1.19447 1.20276 1.22257 1.23964 1.25726 1.26285 1.27731 1.28971 1.30208 1.31224 1.32899 1.34350 1.38436 1.39634 1.41029 1.45413 1.48414 1.49215 1.50113 1.53878 1.57284 22.30966 22.32878 22.37016 22.48795 22.53316 22.54137 22.55906 22.56425 22.57787 22.57971 22.59707 22.61626 22.63202 22.63729 22.66453 22.66986 22.67702 22.68476 22.69131 22.69737 22.69970 22.73380 22.77009 22.78247 22.79143 22.81611 31.54439 31.56227 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 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 H H H H -0.350401 -0.106904 -0.043250 0.410542 0.449976 0.338454 -0.539791 0.201918 -0.594430 -0.520626 0.374557 -0.589425 -0.381991 -0.451707 -0.464345 -0.319962 -0.243175 -0.415144 -0.487034 -0.262740 -0.251818 -0.638850 0.450754 -0.375751 -0.451948 -0.224893 -0.219687 -0.246750 0.235867 0.222084 0.233173 0.216231 0.217335 0.260977 0.255877 0.188254 0.229567 0.224862 0.239994 0.258094 0.220287 0.234735 0.224023 0.197520 0.231520 0.229828 0.247724 0.189793 0.227471 0.263933 0.231023 0.223823 0.223871 0.226558 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 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 -0.350401 -0.106904 -0.043250 0.410542 0.449976 0.338454 -0.081840 0.201918 -0.145026 -0.042314 0.374557 -0.333547 0.035830 -0.226845 -0.224351 -0.061868 -0.022888 -0.180409 -0.065492 -0.031220 -0.021990 0.026137 0.450754 -0.111818 -0.220925 -0.001070 0.004184 -0.020192 0.00000 2.49834128e-01 2.77720849e-01 2.42409093e-01 3.81072420e+02 3.55895468e+01 3.38874546e+02 -3.07820095e+01 1.96331642e+01 1.73353941e+02 -10.8244 -5.0106 -4.1080 -0.0005 0.0005 0.0010 9.2914 17.0046 22.4783 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 8.2808 16.8560 22.4684 37.7157 52.3411 66.7128 88.6671 112.2571 115.9717 139.8348 156.4453 166.7951 177.1138 211.0109 228.3222 250.2311 263.9936 300.1743 309.6879 313.7658 331.6319 343.4280 357.9238 371.4501 399.9257 406.4087 452.7895 454.6985 477.5110 478.3773 485.4219 529.2878 544.5555 567.3030 570.4064 588.1026 596.6852 611.2233 616.5891 625.6227 658.9381 669.5542 705.5197 735.1336 742.3249 748.4358 759.8914 765.3328 777.1681 779.2547 792.7912 806.6301 821.5833 848.3106 860.6899 868.1308 887.2120 892.9778 913.3853 915.2642 940.7307 950.2854 961.6666 978.0837 981.2287 983.6441 984.5313 989.9654 1001.5723 1014.7442 1021.3384 1025.1758 1027.8317 1049.9370 1054.4153 1056.0364 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