Gaussian 09 GINC-KIMIK2020 CBGUSER 000136040 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.32099999999974 0 1 AuxInfo=1/0/N:29,30,25,26,23,24,27,28,19,20,15,16,17,18,13,14,9,10,21,22,11,12,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s5;s6s7;s1s3;s2s4;;s11;s3s11;s4s12;s5;s6;s11;s12;s7;s8;s17;s18s21;s15;s16;s19s23;s20s24;s21;s22;s27;s28s29;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17330.inp" -scrdir="/scratch/" chk=000136040.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 000136040 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 2 5 9 6 10 4 9 13 10 14 7 15 8 16 8 19 20 31 32 12 13 17 14 18 33 34 23 35 24 36 21 37 22 38 25 39 26 40 22 27 28 25 41 26 42 43 44 29 45 30 46 30 47 48 1.4184 1.4351 1.425 1.4352 1.4251 1.3934 1.4048 1.4073 1.4048 1.4074 1.4211 1.4245 1.4211 1.4244 1.4333 1.4243 1.4243 1.0882 1.0881 1.4076 1.405 1.4054 1.405 1.4054 1.0902 1.0902 1.3934 1.0865 1.3933 1.0865 1.4048 1.0901 1.4048 1.0901 1.3931 1.0865 1.3929 1.0867 1.4118 1.4048 1.4048 1.376 1.0854 1.3761 1.0854 1.0855 1.0855 1.395 1.0881 1.395 1.0881 1.3912 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 4 4 9 3 3 10 1 1 7 2 2 8 5 5 8 6 6 7 1 1 3 2 2 4 12 12 13 11 11 14 3 3 11 4 4 12 5 5 23 6 6 24 11 11 21 12 12 22 7 7 25 8 8 26 17 17 22 18 18 21 15 15 25 16 16 26 19 19 23 20 20 24 21 21 29 22 22 30 27 27 30 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 9 9 6 10 10 9 13 13 10 14 14 7 15 15 8 16 16 8 19 19 7 20 20 3 31 31 4 32 32 13 17 17 14 18 18 11 33 33 12 34 34 23 35 35 24 36 36 21 37 37 22 38 38 25 39 39 26 40 40 22 27 27 21 28 28 25 41 41 26 42 42 23 43 43 24 44 44 29 45 45 30 46 46 30 47 47 29 48 48 119.9969 117.4911 122.512 120.0004 117.4983 122.5014 118.4947 119.3834 122.1219 118.512 119.3732 122.1148 120.0247 122.5397 117.4356 120.0212 122.5433 117.4354 119.9784 117.5779 122.4437 119.9784 117.5813 122.4403 124.0101 120.1616 115.8284 123.9938 120.1742 115.832 119.101 119.3393 121.5597 119.1009 119.3429 121.5562 121.5198 119.2269 119.2534 121.5218 119.2249 119.2533 123.2823 121.5406 115.1771 123.2788 121.5478 115.1733 121.406 119.3025 119.2914 121.3989 119.3008 119.3002 123.2374 121.4983 115.2642 123.2341 121.4993 115.2666 119.2547 121.4634 119.2819 119.2582 121.4634 119.2784 119.2466 120.238 120.5154 119.2466 120.2344 120.5191 119.2201 120.2492 120.5306 119.2237 120.2611 120.5152 120.7236 120.5195 118.7569 120.7307 120.5213 118.748 119.9945 119.9656 120.0399 119.9909 119.9718 120.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 9 9 2 2 5 5 1 1 10 10 1 1 6 6 9 9 13 13 4 4 13 13 4 4 9 9 3 3 14 14 3 3 10 10 1 1 15 15 1 1 7 7 2 2 16 16 2 2 8 8 5 5 19 19 5 5 8 8 6 6 7 7 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 35 35 6 6 36 36 11 11 37 37 12 12 38 38 7 7 39 39 8 8 40 40 17 17 27 27 17 17 22 22 18 18 21 21 15 15 41 41 16 16 42 42 21 21 45 45 22 22 46 46 27 27 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 2 2 2 2 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 4 4 4 4 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 8 8 8 8 19 19 19 19 20 20 20 20 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 30 6 10 6 10 7 15 7 15 3 31 3 31 8 16 8 16 4 32 4 32 10 14 10 14 1 31 1 31 11 33 11 33 2 32 2 32 12 34 12 34 8 19 8 19 23 35 23 35 7 20 7 20 24 36 24 36 6 20 6 20 25 39 25 39 26 40 26 40 14 18 14 18 3 33 3 33 21 37 21 37 4 34 4 34 22 38 22 38 25 41 25 41 26 42 26 42 22 27 22 27 21 28 21 28 23 43 23 43 24 44 24 44 18 28 18 28 29 45 29 45 30 46 30 46 19 43 19 43 20 44 20 44 30 47 30 47 29 48 29 48 28 48 28 48 0.0138 -179.9536 179.9901 0.0227 0.0425 -179.968 -179.9325 0.057 -0.0334 -179.9856 179.9422 -0.01 -0.0657 179.9401 179.9001 -0.0942 -0.0005 179.9625 -179.967 -0.0041 0.0041 -179.9629 179.9859 0.0188 0.0197 179.9738 -179.9615 -0.0074 -0.0337 -179.9979 179.9474 -0.0168 -0.0136 -179.978 179.9525 -0.0119 -0.0002 179.984 -179.966 0.0181 -0.0471 179.9686 179.9628 -0.0214 -179.9822 0.0272 0.0075 -179.983 0.0611 -179.9453 -179.9444 0.0493 179.9528 -0.0484 -0.0416 179.9573 -0.0047 -179.9981 179.9787 -0.0146 0.0098 179.9994 -179.974 0.0156 -0.0249 179.9857 179.9686 -0.0208 -0.0099 -179.9766 179.9765 0.0098 0.0291 179.9933 -179.957 0.0072 -0.0243 -179.9933 179.9617 -0.0073 -0.0043 -179.9885 179.9617 -0.0225 0.0043 179.9825 -179.9616 0.0166 0.0197 -179.9973 -179.9892 -0.0063 0.0051 -179.9973 -179.9938 0.0038 0.0244 -179.957 179.9934 0.012 -0.0043 179.9665 -179.9824 -0.0116 0.0174 179.9943 -179.9728 0.0041 -0.0119 -179.9899 179.9781 0.0001 -0.0099 -179.9813 179.9719 0.0005 179.9797 -0.0142 -0.0016 -179.9956 -179.9699 0.0197 0.0009 179.9905 -0.0315 179.9917 179.9856 0.0088 0.0219 179.9998 -179.9757 0.0022 0.0014 -179.9939 179.9954 0.0002 -0.0012 179.9888 -179.991 -0.001 0.0 -179.9899 179.9953 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18081 LenP2D= 55976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.69D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01686 0.01694 0.01736 0.01740 0.01746 0.01748 0.01756 0.01784 0.01785 0.01886 0.01888 0.01891 0.01962 0.01966 0.01968 0.01970 0.01972 0.01975 0.01989 0.02002 0.02002 0.02004 0.02005 0.02007 0.02010 0.02011 0.02015 0.02021 0.02022 0.02022 0.02048 0.02049 0.02072 0.02087 0.02090 0.02091 0.02168 0.02172 0.02185 0.02247 0.02250 0.02259 0.02260 0.02318 0.02319 0.12641 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16028 0.16086 0.21989 0.22000 0.22000 0.22064 0.22519 0.22563 0.22933 0.23218 0.23704 0.23718 0.23914 0.24187 0.24477 0.24535 0.24561 0.25000 0.25000 0.25000 0.25000 0.25000 0.25315 0.33393 0.34789 0.34796 0.34801 0.34847 0.35029 0.35038 0.35047 0.35106 0.35205 0.35216 0.35243 0.35262 0.35281 0.35301 0.35335 0.35340 0.35345 0.35394 0.36756 0.37396 0.38131 0.39195 0.39395 0.39540 0.39719 0.40163 0.40362 0.40629 0.41023 0.41179 0.41519 0.41703 0.41736 0.42220 0.43180 0.43760 0.43996 0.44599 0.44625 0.44663 0.44788 0.44818 0.45324 0.45343 0.45373 0.45663 0.45795 0.46046 0.46111 0.46621 0.47529 0.48856 0.50683 RFO step: Lambda=-4.92950163D-06. 1 2 0.00086392 0.00000049 0.00000039 0.00000004 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 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 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0.00006 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00007 0.00009 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00001 -0.00006 -0.00007 -0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.77062 2.79716 2.64794 2.79716 2.64794 2.76421 2.70412 2.67095 2.70412 2.67095 2.71226 2.69560 2.71226 2.69560 2.79849 2.69457 2.69457 2.06721 2.06722 2.78104 2.68711 2.69312 2.68711 2.69312 2.07389 2.07389 2.65050 2.06542 2.65050 2.06542 2.66452 2.07399 2.66452 2.07399 2.65143 2.06509 2.65143 2.06509 2.77254 2.73001 2.73001 2.67759 2.06972 2.67759 2.06972 2.06971 2.06971 2.62458 2.07241 2.62458 2.07241 2.72738 2.07026 2.07026 2.08610 2.07255 2.12454 2.08610 2.07255 2.12454 2.06253 2.08318 2.13747 2.06253 2.08319 2.13747 2.09913 2.11574 2.06832 2.09913 2.11574 2.06832 2.09796 2.06968 2.11554 2.09796 2.06969 2.11554 2.14810 2.09890 2.03618 2.14811 2.09890 2.03618 2.07622 2.07428 2.13268 2.07622 2.07428 2.13268 2.12378 2.08236 2.07705 2.12378 2.08236 2.07705 2.12891 2.09393 2.06035 2.12891 2.09393 2.06035 2.12687 2.07509 2.08123 2.12687 2.07509 2.08123 2.12831 2.09454 2.06033 2.12831 2.09454 2.06033 2.08203 2.13135 2.06981 2.08203 2.13135 2.06981 2.08564 2.09597 2.10157 2.08564 2.09597 2.10157 2.08550 2.09598 2.10171 2.08550 2.09598 2.10171 2.11160 2.06924 2.10235 2.11160 2.06924 2.10235 2.10178 2.09910 2.08230 2.10178 2.09910 2.08230 0.00007 -3.14149 -3.14158 0.00004 0.00029 -3.14130 -3.14124 0.00035 0.00007 -3.14150 -3.14158 0.00003 -0.00039 3.14119 3.14118 -0.00043 -0.00012 3.14146 3.14150 -0.00011 0.00003 -3.14155 3.14159 0.00001 -0.00011 3.14147 3.14152 -0.00009 0.00001 -3.14159 3.14156 -0.00003 0.00008 -3.14149 -3.14152 0.00009 -0.00002 3.14159 3.14159 0.00001 -0.00033 3.14142 3.14126 -0.00017 -3.14144 0.00018 0.00015 -3.14141 0.00035 -3.14142 -3.14123 0.00019 3.14144 -0.00021 -0.00017 3.14136 0.00002 -3.14140 3.14144 0.00003 0.00008 -3.14155 -3.14135 0.00021 -0.00008 3.14155 3.14134 -0.00021 0.00001 3.14159 -3.14158 0.00000 -0.00002 3.14158 3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14157 0.00001 -0.00001 -3.14159 3.14158 -0.00001 -0.00002 -3.14159 3.14153 -0.00003 0.00002 3.14157 -3.14151 0.00005 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14158 3.14159 0.00000 0.00005 -3.14159 -3.14151 0.00004 -0.00007 3.14158 3.14149 -0.00005 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 -0.00008 3.14156 3.14149 -0.00006 0.00010 -3.14155 -3.14146 0.00008 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000530 0.000096 0.004317 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.048198e-06 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 2 5 9 6 10 4 9 13 10 14 7 15 8 16 8 19 20 31 32 12 13 17 14 18 33 34 23 35 24 36 21 37 22 38 25 39 26 40 22 27 28 25 41 26 42 43 44 29 45 30 46 30 47 48 1.4661 1.4799 1.4013 1.4799 1.4012 1.463 1.4309 1.4137 1.4309 1.4137 1.4361 1.4261 1.4361 1.4261 1.4811 1.4259 1.4259 1.0939 1.0939 1.472 1.4221 1.4252 1.4221 1.4252 1.0974 1.0974 1.4028 1.0932 1.4028 1.0932 1.4104 1.0975 1.4104 1.0975 1.4033 1.0928 1.4033 1.0928 1.4675 1.4444 1.4444 1.417 1.0953 1.417 1.0953 1.0953 1.0953 1.3893 1.0967 1.3893 1.0967 1.4427 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 5 1 1 6 4 4 9 3 3 10 1 1 7 2 2 8 5 5 8 6 6 7 1 1 3 2 2 4 12 12 13 11 11 14 3 3 11 4 4 12 5 5 23 6 6 24 11 11 21 12 12 22 7 7 25 8 8 26 17 17 22 18 18 21 15 15 25 16 16 26 19 19 23 20 20 24 21 21 29 22 22 30 27 27 30 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 9 9 6 10 10 9 13 13 10 14 14 7 15 15 8 16 16 8 19 19 7 20 20 3 31 31 4 32 32 13 17 17 14 18 18 11 33 33 12 34 34 23 35 35 24 36 36 21 37 37 22 38 38 25 39 39 26 40 40 22 27 27 21 28 28 25 41 41 26 42 42 23 43 43 24 44 44 29 45 45 30 46 46 30 47 47 29 48 48 119.5513 118.765 121.6837 119.5513 118.7651 121.6835 118.187 119.3694 122.4436 118.1869 119.3695 122.4436 120.2481 121.2367 118.5152 120.2482 121.2365 118.5154 120.2005 118.5459 121.2536 120.2005 118.5459 121.2536 123.0479 120.1903 116.7617 123.048 120.1903 116.7617 118.9725 118.8579 122.1695 118.9726 118.8579 122.1694 121.658 119.3012 119.0408 121.6579 119.3012 119.0408 121.9921 119.9591 118.0489 121.9919 119.959 118.049 121.8481 118.9328 119.2191 121.8483 118.9326 119.2191 121.9681 119.9922 118.0396 121.968 119.992 118.04 119.2939 122.1126 118.5935 119.2938 122.1126 118.5936 119.4926 120.0492 120.4581 119.4927 120.0494 120.4579 119.4861 120.0597 120.4542 119.486 120.06 120.454 120.9775 118.6395 120.3829 120.9775 118.6396 120.3829 120.4289 120.1713 119.3998 120.429 120.1712 119.3998 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 5 5 9 9 2 2 9 9 2 2 5 5 1 1 10 10 1 1 6 6 9 9 13 13 4 4 13 13 4 4 9 9 3 3 14 14 3 3 10 10 1 1 15 15 1 1 7 7 2 2 16 16 2 2 8 8 5 5 19 19 5 5 8 8 6 6 7 7 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 35 35 6 6 36 36 11 11 37 37 12 12 38 38 7 7 39 39 8 8 40 40 17 17 27 27 17 17 22 22 18 18 21 21 15 15 41 41 16 16 42 42 21 21 45 45 22 22 46 46 27 27 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 2 2 2 2 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 4 4 4 4 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 8 8 8 8 19 19 19 19 20 20 20 20 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 6 10 6 10 7 15 7 15 3 31 3 31 8 16 8 16 4 32 4 32 10 14 10 14 1 31 1 31 11 33 11 33 2 32 2 32 12 34 12 34 8 19 8 19 23 35 23 35 7 20 7 20 24 36 24 36 6 20 6 20 25 39 25 39 26 40 26 40 14 18 14 18 3 33 3 33 21 37 21 37 4 34 4 34 22 38 22 38 25 41 25 41 26 42 26 42 22 27 22 27 21 28 21 28 23 43 23 43 24 44 24 44 18 28 18 28 29 45 29 45 30 46 30 46 19 43 19 43 20 44 20 44 30 47 30 47 29 48 29 48 28 48 28 0.005 -179.9823 -180.0068 0.0059 0.0225 -179.9837 -179.9654 0.0284 0.0001 -179.9888 -180.012 -0.0009 -0.0294 179.9733 179.9576 -0.0398 -0.0076 179.9819 180.0054 -0.0051 0.0028 -179.9961 180.0 0.0011 -0.0044 179.9848 179.9985 -0.0123 0.0003 -179.9993 179.9974 -0.0022 0.0032 -179.9866 -179.998 0.0122 -0.0018 179.9983 179.9993 -0.0006 -0.0258 179.9827 179.9802 -0.0113 -179.9861 0.0173 0.0079 -179.9888 0.0263 -179.9806 -179.9762 0.0168 179.9845 -0.0197 -0.0129 179.9829 0.0013 -179.9915 179.9926 -0.0002 0.006 -179.9957 -179.9855 0.0129 -0.0086 179.9925 179.9844 -0.0146 0.0004 180.0005 -179.9994 0.0007 -0.0011 179.9985 179.9987 -0.0017 -0.001 180.0003 -180.0008 0.0006 0.0011 180.001 -179.999 0.0009 0.0001 -180.0008 180.0002 -0.0008 0.0014 -179.9987 179.9982 -0.0019 0.0 179.9985 -179.9959 0.0026 0.0005 180.0004 179.9992 -0.0009 -0.0006 -180.0004 180.0004 0.0006 0.0033 -179.9996 -179.9951 0.002 -0.0043 179.9982 179.9946 -0.0028 0.0003 180.0 -179.9996 0.0001 -179.9995 -0.0001 0.0004 -180.0002 179.9991 -0.0001 -0.0006 180.0002 -0.007 179.9959 179.9931 -0.004 0.0087 -179.9939 -179.9898 0.0076 -0.0005 -180.0004 180.0001 0.0002 0.0005 180.0006 -180.0003 -0.0002 0.0001 -180.0 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.32099999999974 AuxInfo=1/0/N:29,30,25,26,23,24,27,28,19,20,15,16,17,18,13,14,9,10,21,22,11,12,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s5;s6s7;s1s3;s2s4;;s11;s3s11;s4s12;s5;s6;s11;s12;s7;s8;s17;s18s21;s15;s16;s19s23;s20s24;s21;s22;s27;s28s29;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418400 0.000000 2.498732 2.867064 0.000000 2.866977 2.498631 1.393400 0.000000 1.435134 2.471208 3.812149 4.302052 0.000000 2.471295 1.435183 4.302189 3.812069 2.853500 0.000000 2.473914 2.855363 4.972642 5.169448 1.421129 2.471747 0.000000 2.855413 2.473914 5.169572 4.972542 2.471746 1.421130 1.433300 0.000000 1.425009 2.430752 1.404827 2.404755 2.507712 3.753714 3.794165 4.279541 0.000000 2.430923 1.425101 2.404978 1.404835 3.753789 2.507709 4.279589 3.794181 2.734200 0.000000 4.952603 5.150225 2.453910 2.825512 6.237532 6.551616 7.426512 7.561133 3.747648 4.230139 0.000000 5.150225 4.952603 2.825425 2.454010 6.551584 6.237544 7.561114 7.426512 4.230041 3.747684 1.407600 0.000000 3.786182 4.274354 1.407290 2.417908 4.968059 5.709472 6.235059 6.546171 2.460982 3.693535 1.404956 2.424637 0.000000 4.274354 3.786182 2.417858 1.407377 5.709422 4.968059 6.546139 6.235047 3.693385 2.460980 2.424637 1.404956 2.774200 0.000000 2.507602 3.791092 4.371767 5.201289 1.424503 4.277067 2.431935 3.752824 2.967259 4.938524 6.616392 7.197180 5.239414 6.577484 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10.928668 2.498211 3.789077 12.459738 12.793870 1.444363 2.503745 11.460031 12.321991 12.562076 13.200078 0.000000 8.975348 8.739469 6.585627 6.261055 10.408158 9.999528 11.447367 11.261477 8.001762 7.483716 4.324990 3.809232 5.746909 4.990507 10.928680 10.147472 3.789080 2.498211 12.793872 12.459733 2.503745 1.444363 12.322005 11.460014 13.200086 12.562065 2.850057 0.000000 9.910017 10.016167 7.420511 7.561395 11.221969 11.408498 12.438652 12.524251 8.708735 8.938844 4.944394 5.154681 6.228341 6.550080 11.446398 11.804842 3.762349 4.273606 13.678664 13.833916 2.466212 2.863469 12.778054 13.177837 13.844971 14.142254 1.389348 2.458080 0.000000 10.016169 9.910015 7.561396 7.420510 11.408503 11.221964 12.524253 12.438649 8.938846 8.708733 5.154681 4.944394 6.550082 6.228340 11.804854 11.446385 4.273607 3.762349 13.833919 13.678660 2.863470 2.466212 13.177851 12.778039 14.142262 13.844961 2.458079 1.389349 1.442731 0.000000 2.168387 3.469194 2.157235 3.459989 2.746662 4.709513 4.173609 4.982717 1.093939 3.908427 4.108514 4.923692 2.690557 4.636061 2.613800 5.977268 5.073925 6.323656 5.106170 6.393914 6.435671 6.982719 3.950846 7.182367 5.035186 7.362044 7.533715 8.426902 8.835539 9.234890 0.000000 3.469194 2.168386 3.459988 2.157235 4.709512 2.746657 4.982714 4.173603 3.908429 1.093940 4.923692 4.108513 4.636061 2.690557 5.977270 2.613788 6.323656 5.073924 6.393909 5.106163 6.982717 6.435669 7.182368 3.950833 7.362041 5.035176 8.426899 7.533714 9.234888 8.835537 5.001934 0.000000 4.128123 4.943413 2.172922 3.478772 5.118466 6.399909 6.497898 7.049418 2.729934 4.653139 2.177593 3.488202 1.097450 3.947140 5.062850 7.400985 2.724823 4.667980 7.540141 8.472848 4.130873 4.946435 6.352100 8.754033 7.494016 9.233245 5.110989 6.363928 6.446461 6.988194 2.464766 5.595334 0.000000 4.943414 4.128122 3.478772 2.172921 6.399910 5.118461 7.049416 6.497892 4.653141 2.729934 3.488203 2.177593 3.947140 1.097450 7.400991 5.062837 4.667981 2.724822 8.472845 7.540135 4.946432 4.130871 8.754039 6.352084 9.233245 7.494005 6.363926 5.110988 6.988192 6.446460 5.595335 2.464765 5.044589 0.000000 2.757905 4.213950 3.974611 5.091890 2.187650 5.004492 3.455802 4.711454 2.620849 5.134001 6.017276 6.811732 4.596366 6.392007 1.093156 6.418276 6.919546 8.221761 3.891224 5.970037 8.303564 8.894399 2.145884 7.376085 3.415675 7.183176 9.335712 10.338725 10.666840 11.125237 1.913175 6.188172 4.224796 7.264810 0.000000 4.213946 2.757901 5.091878 3.974597 5.004491 2.187651 4.711453 3.455803 5.133995 2.620839 6.811718 6.017259 6.391994 4.596349 6.418275 1.093157 8.221746 6.919527 5.970037 3.891228 8.894381 8.303545 7.376086 2.145886 7.183175 3.415679 10.338706 9.335693 11.125218 10.666821 6.188165 1.913159 7.264799 4.224778 6.923966 0.000000 6.467415 7.015744 4.133379 4.945944 7.576970 8.495007 8.923385 9.332504 5.109830 6.348565 2.179236 3.488836 2.724160 4.668112 7.553555 9.283722 1.097524 3.945206 10.017080 10.736470 2.169079 3.479264 8.821420 10.681194 9.986911 11.349896 2.726876 4.669896 4.109891 4.915945 4.959753 7.058509 2.495038 5.627051 6.680555 8.918814 0.000000 7.015741 6.467409 4.945941 4.133374 8.495006 7.576960 9.332500 8.923375 6.348564 5.109825 3.488835 2.179234 4.668110 2.724156 9.283727 7.553537 3.945206 1.097525 10.736465 10.017070 3.479263 2.169078 10.681199 8.821400 11.349895 9.986896 4.669895 2.726878 4.915946 4.109893 7.058506 4.959748 5.627050 2.495033 8.918825 6.680532 5.042729 0.000000 4.710840 4.999126 7.198591 7.390062 3.455789 4.186762 2.187500 2.759178 5.951207 6.386783 9.673735 9.817922 8.440259 8.756646 3.890855 5.115533 10.929525 11.175487 1.092796 2.616686 12.151462 12.266213 3.415646 5.039805 2.145987 3.951758 13.425902 13.627047 14.617497 14.711418 6.158464 6.890341 8.570437 9.115040 4.983570 6.168950 11.032692 11.460724 0.000000 4.999123 4.710836 7.390059 7.198586 4.186759 3.455786 2.759174 2.187497 6.386783 5.951201 9.817919 9.673728 8.756643 8.440252 5.115527 3.890857 11.175486 10.929517 2.616683 1.092794 12.266208 12.151456 5.039800 3.415648 3.951753 2.145990 13.627043 13.425895 14.711413 14.617491 6.890343 6.158455 9.115039 8.570428 6.168944 4.983573 11.460727 11.032679 1.909299 0.000000 4.700998 5.988024 6.397938 7.393342 3.461531 6.279915 3.951121 5.432239 4.995309 7.166918 8.480235 9.258870 7.058506 8.749979 2.169401 7.675497 9.339666 10.674742 3.432464 6.289911 10.735550 11.358803 1.095350 8.288012 2.186600 7.674365 11.712300 12.803165 13.063463 13.571724 4.378494 8.130563 6.621194 9.548576 2.465328 8.428988 9.015873 11.340350 4.321438 6.049002 0.000000 5.988024 4.700996 7.393335 6.397930 6.279915 3.461531 5.432239 3.951121 7.166917 4.995303 9.258861 8.480223 8.749972 7.058495 7.675497 2.169402 10.674733 9.339651 6.289910 3.432464 11.358789 10.735535 8.288012 1.095350 7.674364 2.186599 12.803151 11.712284 13.571710 13.063447 8.130563 4.378483 9.548571 6.621180 8.428989 2.465333 11.340345 9.015853 6.049006 4.321440 9.383349 0.000000 5.431269 6.287121 7.694478 8.319432 3.951326 5.968953 3.461614 4.702621 6.279591 7.660804 10.050613 10.539652 8.674055 9.733089 3.431968 7.162162 11.114484 11.958753 2.170009 4.996204 12.456861 12.853493 2.186551 7.347366 1.095341 6.375784 13.579302 14.279136 14.876761 15.204843 6.045734 8.412339 8.487737 10.322307 4.321331 8.126412 10.972023 12.445111 2.465731 4.375012 2.527411 8.400970 0.000000 6.287123 5.431267 8.319428 7.694471 5.968957 3.951325 4.702625 3.461617 7.660806 6.279584 10.539647 10.050602 9.733086 8.674044 7.162164 3.431968 11.958748 11.114471 4.996209 2.170012 12.853483 12.456848 7.347370 2.186549 6.375789 1.095341 14.279127 13.579288 15.204832 14.876747 8.412344 6.045721 10.322307 8.487723 8.126415 4.321332 12.445112 10.972003 4.375021 2.465740 8.400976 2.527404 6.840687 0.000000 8.894618 9.300995 6.475780 7.022417 10.056233 10.764972 11.381777 11.705331 7.567081 8.453206 4.151013 4.965370 5.110491 6.363130 10.048981 11.406906 2.729619 4.670439 12.503938 13.087418 2.192578 3.494117 11.304527 12.808902 12.483244 13.598430 1.096705 3.946762 2.162027 3.456982 7.457398 8.991098 4.992696 7.097126 9.160047 10.900774 2.497658 5.627711 13.509737 13.861541 11.455805 13.362624 13.462814 14.688356 0.000000 9.300998 8.894618 7.022420 6.475781 10.764977 10.056229 11.705333 11.381773 8.453210 7.567081 4.965373 4.151016 6.363133 5.110492 11.406918 10.048967 4.670442 2.729622 13.087420 12.503933 3.494118 2.192579 12.808915 11.304511 13.598437 12.483233 3.946762 1.096705 3.456982 2.162027 8.991101 7.457398 7.097130 4.992696 10.900793 9.160028 5.627713 2.497662 13.861545 13.509729 13.362637 11.455788 14.688364 13.462798 5.043466 0.000000 10.877288 11.045708 8.391658 8.608391 12.153690 12.453147 13.403221 13.541653 9.637357 9.998367 5.922075 6.227208 7.144949 7.630665 12.302288 12.880015 4.653644 5.369182 14.613809 14.866729 3.460847 3.958958 13.607185 14.257256 14.719537 15.204886 2.158898 3.440717 1.095646 2.198606 9.688911 10.318528 7.255129 8.083400 11.476678 12.212750 4.817571 5.992396 15.573159 15.726778 13.832686 14.661996 15.733560 16.271827 2.494694 4.350305 0.000000 11.045709 10.877285 8.608391 8.391656 12.453150 12.153684 13.541654 13.403216 9.998368 9.637354 6.227208 5.922075 7.630665 7.144947 12.880027 12.302273 5.369182 4.653644 14.866730 14.613804 3.958958 3.460846 14.257269 13.607167 15.204893 14.719526 3.440715 2.158897 2.198606 1.095645 10.318529 9.688909 8.083401 7.255127 12.212768 11.476658 5.992394 4.817573 15.726781 15.573151 14.662010 13.832668 16.271836 15.733544 4.350304 2.494692 2.518438 0.000000 0.4097675 0.0652281 0.0562707 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= 308 310 311 312 312 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 17997 LenP2D= 55538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.36D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1152.11066870016 -1152.23754093224 -0.126872232082 -1152.42729130889 -0.189750376649 -1152.42714398058 0.000147328311 -1152.45937652369 -0.032232543108 -1152.46004455173 -0.000668028042 -1152.46016227822 -0.000117726486 -1152.46020745188 -0.000045173669 -1152.46021697228 -0.000009520393 -1152.46022563406 -0.000008661779 -1152.46023040965 -0.000004775589 -1152.46028101126 -0.000050601612 -1152.46030041262 -0.000019401361 -1152.46031884844 -0.000018435816 -1152.46032666592 -0.000007817486 -1152.46032114325 0.000005522670 -1152.46031985698 0.000001286274 -1152.45929992407 0.001019932910 -1152.45933339686 -0.000033472789 -1152.45942748327 -0.000094086410 -1152.45943367754 -0.000006194272 -1152.45943378049 -0.000000102952 -1152.45943380164 -0.000000021151 -1152.45943380317 -0.000000001531 -1152.45943380337 -0.000000000194 -1152.45943380345 -0.000000000089 -1152.45943380325 0.000000000206 -1152.45943380 27 1.148266755483e+03 -7.504739798371e+03 2.789383855268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. 3.23308048e-03 1.46894523e-04 1.64081438e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039604820 -0.024129717 -0.000043317 -0.039600827 0.024238239 -0.000020983 -0.006901880 -0.040939724 -0.000050441 -0.007028802 0.041009786 0.000033042 0.013421102 -0.021868882 0.000006271 0.013393081 0.021753176 -0.000006916 0.011953777 -0.024466022 0.000021773 0.011927879 0.024418930 0.000032638 0.028312024 -0.008273300 0.000038223 0.028348378 0.008089082 0.000007238 0.002356144 -0.036589642 -0.000051484 0.002347149 0.036621006 0.000039596 0.005783655 -0.010355629 0.000016768 0.005835986 0.010333936 -0.000021266 -0.009397740 -0.003433509 -0.000034301 -0.009403922 0.003482099 -0.000003965 -0.006869743 -0.008198049 0.000018148 -0.006863545 0.008129123 -0.000004281 0.007486453 0.007100123 0.000018685 0.007596631 -0.007263825 0.000005987 0.017970780 -0.028274347 -0.000041051 0.018001343 0.028285674 0.000004864 -0.021745415 -0.013330910 -0.000013895 -0.021693389 0.013332014 -0.000060526 0.022437741 0.011657414 0.000019101 0.022419078 -0.011432812 0.000045656 -0.029717868 -0.010292420 0.000030372 -0.029730008 0.010371233 0.000042077 0.005176779 -0.035354332 -0.000020752 0.005106736 0.035329746 0.000004878 0.002677067 -0.004623543 -0.000006287 0.002683988 0.004680334 -0.000003376 -0.000093720 -0.004583282 -0.000004872 -0.000095658 0.004585198 -0.000001822 -0.007575027 0.001656955 -0.000013767 -0.007596389 -0.001655632 -0.000011456 -0.000081092 -0.004482727 -0.000004851 -0.000092269 0.004478789 -0.000004502 0.002308956 0.007427880 0.000011672 0.002224073 -0.007389074 0.000009411 -0.001545370 -0.006650257 -0.000009668 -0.001533464 0.006648835 -0.000009657 0.006485235 -0.001991381 0.000015430 0.006488796 0.001972680 0.000020616 0.002420011 -0.005504343 -0.000006379 0.002430495 0.005506361 -0.000004676 -0.005239989 -0.003715879 0.000006915 -0.005182401 0.003690627 0.000005132 0.041009786 0.013431573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.48768412072 -1152.48771601410 -0.000031893375 -1152.48770968330 0.000006330797 -1152.48771854503 -0.000008861727 -1152.48771895517 -0.000000410141 -1152.48771897857 -0.000000023402 -1152.48771898134 -0.000000002769 -1152.48771898218 -0.000000000841 -1152.48771898226 -0.000000000080 -1152.48771898222 0.000000000040 -1152.48771898221 0.000000000008 -1152.48771898 11 1.146437139930e+03 -7.442442637940e+03 2.759308250352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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 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-0.358885 -0.358884 -0.677769 -0.677768 -0.366674 -0.366673 0.406138 0.406139 -0.284689 -0.284690 -0.285531 -0.285531 -0.424074 -0.424075 -0.243781 -0.243781 0.234687 0.234685 0.252352 0.252352 0.230398 0.230397 0.248343 0.248343 0.229306 0.229307 0.231943 0.231943 0.231815 0.231815 0.241501 0.241501 0.228221 0.228221 0.00000 1.90852677e-02 -4.08120029e-08 1.22055125e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0485 0.0000 0.0003 0.0485 -142.7346 -144.6034 -186.0312 0.0000 0.0056 0.0021 15.0551 13.1863 -28.2415 0.0000 0.0056 0.0021 2.9380 -0.0008 -0.1850 6.2321 -0.0003 0.0400 2.2272 -0.0003 -0.0710 -0.0123 -18100.1909 -3116.9188 -210.4030 0.0070 0.5692 0.0089 -0.0274 0.1642 -0.0406 -3559.9767 -3964.9462 -711.9797 0.0479 -0.0098 0.0034 0 -1152.487719 2.443E-9 1.827E-4 11.1931123,9.8037223,-20.9968346,-0.0000097,0.0041551,0.0015609 C01 [X(C30H18)] 0.0190853 0. 0.0001221 @ 0.000006573 -0.000021694 0.000001773 0.000006958 0.000020923 0.000005667 -0.000195248 0.000084965 -0.000003881 -0.000194705 -0.000085834 -0.000003049 0.000515541 0.000658856 0.000002493 0.000514925 -0.000657876 -0.000000556 -0.000512579 -0.000177652 -0.000001304 -0.000511208 0.000177806 0.000000923 0.000150931 0.000156821 0.000004228 0.000150403 -0.000155050 0.000001911 0.000043368 0.000180657 -0.000001435 0.000042557 -0.000180755 0.000000162 0.000126084 0.000274691 0.000001423 0.000126022 -0.000274621 0.000001243 0.000002583 -0.000283842 -0.000002219 0.000002693 0.000283381 0.000000205 -0.000254603 0.000168103 0.000002194 -0.000254118 -0.000167201 0.000001488 0.000077831 -0.000036229 -0.000000195 0.000076107 0.000036845 -0.000000413 0.000294597 0.000284720 -0.000000312 0.000294563 -0.000285135 -0.000000141 -0.000084716 0.000061987 0.000001227 -0.000083212 -0.000062131 -0.000000761 -0.000042279 0.000117370 -0.000000863 -0.000043701 -0.000117473 0.000000846 -0.000465325 0.000163319 -0.000000784 -0.000465602 -0.000164093 -0.000000994 0.000254404 -0.000608662 0.000000218 0.000255296 0.000608804 0.000000222 -0.000177396 0.000035560 -0.000003239 -0.000177523 -0.000036475 -0.000003973 -0.000044096 0.000014315 -0.000000555 -0.000044155 -0.000014326 -0.000000934 0.000121259 0.000020811 0.000000759 0.000121966 -0.000020873 0.000001238 0.000065500 0.000027422 -0.000000551 0.000065372 -0.000027457 -0.000000583 0.000012313 -0.000028584 -0.000000481 0.000013420 0.000028561 -0.000001194 0.000093104 0.000063399 0.000000543 0.000092802 -0.000063415 0.000001199 -0.000086187 -0.000028882 -0.000000562 -0.000085800 0.000028558 -0.000001567 0.000134177 0.000033841 0.000000182 0.000134273 -0.000033714 0.000000149 -0.000036285 0.000203129 0.000000075 -0.000036887 -0.000202873 0.000000180 360.32099999999974 AuxInfo=1/0/N:29,30,25,26,23,24,27,28,19,20,15,16,17,18,13,14,9,10,21,22,11,12,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s5;s6s7;s1s3;s2s4;;s11;s3s11;s4s12;s5;s6;s11;s12;s7;s8;s17;s18s21;s15;s16;s19s23;s20s24;s21;s22;s27;s28s29;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000136040 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C30H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.32099999999974 0 1 AuxInfo=1/0/N:29,30,25,26,23,24,27,28,19,20,15,16,17,18,13,14,9,10,21,22,11,12,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s5;s6s7;s1s3;s2s4;;s11;s3s11;s4s12;s5;s6;s11;s12;s7;s8;s17;s18s21;s15;s16;s19s23;s20s24;s21;s22;s27;s28s29;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1085.inp" -scrdir="/scratch/" chk=000136040-Freq.chk nprocshared=8 mem=21GB #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 000136040 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000659 0.000183 0.003320 0.001104 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.449888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2384.2095107177 336 792 336 99 99 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.32099999999974 AuxInfo=1/0/N:29,30,25,26,23,24,27,28,19,20,15,16,17,18,13,14,9,10,21,22,11,12,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s5;s6s7;s1s3;s2s4;;s11;s3s11;s4s12;s5;s6;s11;s12;s7;s8;s17;s18s21;s15;s16;s19s23;s20s24;s21;s22;s27;s28s29;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.466115 0.000000 2.489506 2.888351 0.000000 2.888353 2.489506 1.463007 0.000000 1.479947 2.545587 3.847112 4.368175 0.000000 2.545586 1.479945 4.368171 3.847108 2.925943 0.000000 2.528638 2.926687 5.018141 5.229591 1.436126 2.529057 0.000000 2.926688 2.528637 5.229590 5.018139 2.529058 1.436126 1.481120 0.000000 1.401251 2.467838 1.430853 2.483006 2.516378 3.816791 3.815680 4.327628 0.000000 2.467837 1.401249 2.483003 1.430852 3.816792 2.516374 4.327626 3.815676 2.814732 0.000000 4.965639 5.178386 2.476136 2.878332 6.295182 6.628443 7.494266 7.638338 3.797125 4.308298 0.000000 5.178387 4.965637 2.878332 2.476135 6.628446 6.295177 7.638339 7.494263 4.308300 3.797123 1.472002 0.000000 3.785277 4.301893 1.413717 2.483488 5.009098 5.781786 6.287500 6.614633 2.493250 3.773248 1.422084 2.493406 0.000000 4.301895 3.785275 2.483488 1.413716 5.781790 5.009093 6.614633 6.287497 3.773250 2.493249 2.493406 1.422084 2.849691 0.000000 2.532391 3.857803 4.385922 5.261938 1.426110 4.351638 2.460024 3.822047 2.955591 4.999602 6.652838 7.263876 5.258683 6.642003 0.000000 3.857802 2.532388 5.261931 4.385912 4.351639 1.426111 3.822048 2.460025 4.999599 2.955583 7.263866 6.652826 6.641995 5.258671 5.776930 0.000000 6.252102 6.577522 3.788122 4.303028 7.501353 8.037561 8.769111 9.006389 4.985514 5.733306 1.425163 2.494571 2.492298 3.785045 7.684069 8.688821 0.000000 6.577522 6.252100 4.303027 3.788121 8.037564 7.501347 9.006388 8.769107 5.733307 4.985512 2.494570 1.425163 3.785044 2.492297 8.688829 7.684056 2.847682 0.000000 3.821361 4.352413 6.281880 6.617667 2.460216 3.836074 1.425878 2.533429 4.976453 5.753138 8.744955 8.990681 7.469313 8.014215 2.798313 4.993421 9.961565 10.376118 0.000000 4.352415 3.821361 6.617667 6.281878 3.836075 2.460217 2.533430 1.425879 5.753141 4.976450 8.990681 8.744951 8.014216 7.469309 4.993421 2.798317 10.376119 9.961560 2.960688 0.000000 7.443829 7.586971 4.954324 5.166461 8.761654 9.003356 9.972458 10.080847 6.251887 6.573947 2.478192 2.881257 3.785913 4.302922 9.033924 9.491543 1.410362 2.483582 11.216285 11.408325 0.000000 7.586973 7.443827 5.166462 4.954323 9.003360 8.761649 10.080848 9.972455 6.573949 6.251885 2.881259 2.478192 4.302924 3.785912 9.491555 9.033911 2.483585 1.410360 11.408327 11.216281 1.467533 0.000000 3.827803 5.019697 5.788558 6.635536 2.474111 5.212156 2.855800 4.336912 4.358337 6.264226 8.032585 8.666604 6.627769 8.026468 1.402753 6.596915 9.019784 10.091527 2.436118 5.218231 10.386508 10.882785 0.000000 5.019695 3.827800 6.635528 5.788548 5.212156 2.474110 4.336912 2.855800 6.264223 4.358328 8.666594 8.032572 8.026461 6.627756 6.596914 1.402753 10.091517 9.019769 5.218231 2.436120 10.882772 10.386492 7.192672 0.000000 4.335948 5.220695 6.614467 7.224158 2.856013 5.003098 2.474108 3.829226 5.207048 6.583779 8.990965 9.451275 7.627393 8.637797 2.435718 6.264889 10.085105 10.868861 1.403312 4.363926 11.413207 11.778144 1.416995 6.594596 0.000000 5.220695 4.335946 7.224154 6.614461 5.003099 2.856012 3.829226 2.474108 6.583779 5.207042 9.451270 8.990957 8.637793 7.627385 6.264888 2.435720 10.868857 10.085095 4.363926 1.403312 11.778136 11.413197 6.594595 1.416997 5.767094 0.000000 8.739470 8.975345 6.261056 6.585625 9.999533 10.408153 11.261480 11.447365 7.483718 8.001759 3.809230 4.324988 4.990508 5.746907 10.147486 10.928668 2.498210 3.789076 12.459738 12.793870 1.444363 2.503744 11.460030 12.321991 12.562076 13.200078 0.000000 8.975348 8.739469 6.585627 6.261056 10.408159 9.999528 11.447367 11.261478 8.001762 7.483717 4.324990 3.809231 5.746909 4.990508 10.928681 10.147473 3.789080 2.498211 12.793873 12.459734 2.503745 1.444364 12.322005 11.460015 13.200086 12.562066 2.850057 0.000000 9.910017 10.016167 7.420511 7.561395 11.221969 11.408498 12.438652 12.524251 8.708735 8.938844 4.944394 5.154680 6.228341 6.550080 11.446398 11.804842 3.762349 4.273605 13.678664 13.833916 2.466212 2.863470 12.778055 13.177837 13.844972 14.142254 1.389349 2.458080 0.000000 10.016169 9.910015 7.561396 7.420510 11.408503 11.221964 12.524252 12.438649 8.938846 8.708733 5.154681 4.944394 6.550082 6.228340 11.804854 11.446385 4.273607 3.762349 13.833919 13.678660 2.863469 2.466212 13.177851 12.778039 14.142262 13.844962 2.458079 1.389348 1.442731 0.000000 2.168386 3.469193 2.157235 3.459990 2.746661 4.709512 4.173608 4.982716 1.093938 3.908427 4.108515 4.923693 2.690557 4.636061 2.613800 5.977267 5.073926 6.323656 5.106169 6.393913 6.435671 6.982719 3.950846 7.182366 5.035185 7.362043 7.533715 8.426902 8.835539 9.234890 0.000000 3.469194 2.168385 3.459989 2.157234 4.709513 2.746656 4.982713 4.173603 3.908429 1.093940 4.923693 4.108514 4.636061 2.690557 5.977270 2.613788 6.323657 5.073925 6.393909 5.106163 6.982717 6.435669 7.182368 3.950833 7.362042 5.035176 8.426899 7.533714 9.234889 8.835537 5.001934 0.000000 4.128123 4.943413 2.172922 3.478772 5.118466 6.399909 6.497897 7.049418 2.729935 4.653139 2.177593 3.488203 1.097450 3.947140 5.062850 7.400985 2.724823 4.667980 7.540141 8.472848 4.130873 4.946435 6.352100 8.754033 7.494016 9.233245 5.110989 6.363929 6.446462 6.988194 2.464766 5.595335 0.000000 4.943414 4.128121 3.478772 2.172920 6.399911 5.118460 7.049416 6.497892 4.653140 2.729934 3.488203 2.177593 3.947140 1.097450 7.400991 5.062837 4.667982 2.724823 8.472845 7.540134 4.946433 4.130871 8.754039 6.352084 9.233246 7.494005 6.363926 5.110988 6.988192 6.446460 5.595335 2.464765 5.044589 0.000000 2.757905 4.213950 3.974611 5.091891 2.187650 5.004493 3.455802 4.711453 2.620850 5.134001 6.017276 6.811733 4.596366 6.392007 1.093156 6.418276 6.919546 8.221761 3.891224 5.970037 8.303564 8.894399 2.145884 7.376086 3.415675 7.183175 9.335712 10.338725 10.666840 11.125237 1.913175 6.188172 4.224796 7.264810 0.000000 4.213946 2.757901 5.091878 3.974597 5.004492 2.187650 4.711453 3.455802 5.133995 2.620839 6.811718 6.017259 6.391994 4.596349 6.418275 1.093157 8.221747 6.919528 5.970037 3.891228 8.894381 8.303546 7.376085 2.145886 7.183176 3.415679 10.338706 9.335693 11.125219 10.666821 6.188165 1.913159 7.264799 4.224778 6.923966 0.000000 6.467415 7.015744 4.133379 4.945945 7.576970 8.495007 8.923384 9.332505 5.109831 6.348565 2.179236 3.488836 2.724161 4.668112 7.553555 9.283723 1.097524 3.945205 10.017080 10.736470 2.169079 3.479264 8.821420 10.681194 9.986912 11.349896 2.726875 4.669896 4.109891 4.915944 4.959754 7.058509 2.495038 5.627052 6.680555 8.918814 0.000000 7.015742 6.467410 4.945942 4.133375 8.495007 7.576960 9.332500 8.923376 6.348564 5.109826 3.488835 2.179234 4.668110 2.724157 9.283728 7.553538 3.945206 1.097525 10.736465 10.017070 3.479262 2.169078 10.681200 8.821400 11.349896 9.986896 4.669894 2.726878 4.915945 4.109893 7.058506 4.959749 5.627050 2.495034 8.918826 6.680533 5.042729 0.000000 4.710840 4.999126 7.198591 7.390062 3.455788 4.186762 2.187500 2.759177 5.951207 6.386783 9.673734 9.817922 8.440258 8.756645 3.890855 5.115532 10.929524 11.175487 1.092796 2.616686 12.151462 12.266212 3.415646 5.039804 2.145988 3.951757 13.425901 13.627047 14.617497 14.711417 6.158464 6.890341 8.570437 9.115039 4.983570 6.168949 11.032692 11.460724 0.000000 4.999123 4.710836 7.390058 7.198586 4.186759 3.455786 2.759173 2.187497 6.386782 5.951201 9.817919 9.673728 8.756643 8.440251 5.115526 3.890856 11.175485 10.929517 2.616682 1.092794 12.266208 12.151456 5.039799 3.415649 3.951753 2.145990 13.627042 13.425895 14.711412 14.617490 6.890342 6.158455 9.115039 8.570428 6.168943 4.983572 11.460727 11.032680 1.909298 0.000000 4.700997 5.988025 6.397938 7.393342 3.461530 6.279915 3.951121 5.432239 4.995309 7.166917 8.480235 9.258870 7.058506 8.749979 2.169401 7.675497 9.339666 10.674742 3.432464 6.289911 10.735549 11.358802 1.095350 8.288012 2.186600 7.674365 11.712299 12.803165 13.063462 13.571723 4.378493 8.130563 6.621194 9.548576 2.465328 8.428988 9.015873 11.340350 4.321439 6.049002 0.000000 5.988025 4.700996 7.393336 6.397929 6.279916 3.461531 5.432239 3.951121 7.166917 4.995303 9.258861 8.480223 8.749972 7.058495 7.675497 2.169403 10.674734 9.339652 6.289911 3.432464 11.358789 10.735535 8.288012 1.095350 7.674365 2.186599 12.803151 11.712284 13.571710 13.063447 8.130562 4.378483 9.548571 6.621180 8.428989 2.465333 11.340345 9.015854 6.049006 4.321440 9.383350 0.000000 5.431268 6.287121 7.694478 8.319432 3.951325 5.968954 3.461614 4.702621 6.279591 7.660803 10.050613 10.539653 8.674055 9.733088 3.431968 7.162161 11.114484 11.958753 2.170008 4.996204 12.456860 12.853492 2.186550 7.347366 1.095341 6.375784 13.579302 14.279136 14.876760 15.204842 6.045733 8.412339 8.487737 10.322306 4.321330 8.126411 10.972023 12.445111 2.465731 4.375011 2.527411 8.400971 0.000000 6.287123 5.431267 8.319428 7.694471 5.968958 3.951325 4.702625 3.461617 7.660805 6.279584 10.539647 10.050603 9.733085 8.674044 7.162164 3.431968 11.958748 11.114471 4.996210 2.170012 12.853483 12.456848 7.347371 2.186549 6.375790 1.095341 14.279127 13.579288 15.204832 14.876747 8.412343 6.045721 10.322307 8.487722 8.126415 4.321331 12.445112 10.972003 4.375021 2.465741 8.400976 2.527404 6.840688 0.000000 8.894619 9.300995 6.475781 7.022418 10.056233 10.764972 11.381777 11.705331 7.567082 8.453207 4.151014 4.965371 5.110492 6.363131 10.048982 11.406906 2.729619 4.670439 12.503939 13.087419 2.192579 3.494117 11.304527 12.808903 12.483245 13.598431 1.096705 3.946762 2.162027 3.456982 7.457399 8.991099 4.992696 7.097127 9.160047 10.900775 2.497658 5.627711 13.509737 13.861541 11.455805 13.362624 13.462814 14.688357 0.000000 9.300998 8.894618 7.022420 6.475781 10.764977 10.056228 11.705332 11.381774 8.453210 7.567081 4.965373 4.151016 6.363134 5.110493 11.406918 10.048968 4.670443 2.729622 13.087420 12.503933 3.494118 2.192580 12.808916 11.304511 13.598437 12.483233 3.946762 1.096705 3.456983 2.162027 8.991101 7.457398 7.097130 4.992696 10.900793 9.160029 5.627713 2.497662 13.861545 13.509729 13.362636 11.455788 14.688364 13.462798 5.043467 0.000000 10.877288 11.045708 8.391658 8.608391 12.153690 12.453147 13.403220 13.541653 9.637357 9.998367 5.922075 6.227207 7.144949 7.630665 12.302288 12.880016 4.653644 5.369181 14.613809 14.866729 3.460847 3.958959 13.607185 14.257256 14.719538 15.204886 2.158898 3.440717 1.095646 2.198606 9.688911 10.318529 7.255129 8.083400 11.476678 12.212751 4.817570 5.992395 15.573158 15.726778 13.832685 14.661996 15.733559 16.271827 2.494693 4.350305 0.000000 11.045709 10.877285 8.608391 8.391656 12.453151 12.153684 13.541654 13.403216 9.998368 9.637355 6.227208 5.922074 7.630666 7.144948 12.880028 12.302274 5.369182 4.653643 14.866730 14.613804 3.958958 3.460846 14.257270 13.607168 15.204894 14.719526 3.440716 2.158897 2.198606 1.095646 10.318530 9.688909 8.083401 7.255127 12.212769 11.476659 5.992394 4.817572 15.726781 15.573151 14.662010 13.832668 16.271836 15.733544 4.350305 2.494693 2.518438 0.000000 C30H18 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 0 360.32099999999974 AuxInfo=1/0/N:29,30,25,26,23,24,27,28,19,20,15,16,17,18,13,14,9,10,21,22,11,12,3,4,7,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s5;s6s7;s1s3;s2s4;;s11;s3s11;s4s12;s5;s6;s11;s12;s7;s8;s17;s18s21;s15;s16;s19s23;s20s24;s21;s22;s27;s28s29;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4097674 0.0652281 0.0562707 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= 23436 NPrTT= 121962 LenC2= 17997 LenP2D= 55538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.36D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1152.17218782596 -1152.28720370678 -0.115015880824 -1152.45260037115 -0.165396664364 -1152.45229651651 0.000303854642 -1152.48737882616 -0.035082309652 -1152.48785719715 -0.000478370989 -1152.48799324036 -0.000136043212 -1152.48800950706 -0.000016266705 -1152.48800963879 -0.000000131729 -1152.48771797432 0.000291664473 -1152.48771891918 -0.000000944858 -1152.48771861205 0.000000307130 -1152.48771896125 -0.000000349198 -1152.48771898127 -0.000000020022 -1152.48771898408 -0.000000002809 -1152.48771898442 -0.000000000341 -1152.48771898447 -0.000000000050 -1152.48771898 17 1.146437137247e+03 -7.442442615090e+03 2.759308248141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212834. IVT= 362590 IEndB= 362590 NGot= 2818572288 MDV= 1215495663 LenX= 1215495663 LenY= 1215382326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621864704. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 3.33D+03 3.65D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 5.63D+02 5.00D+00. 144 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.75D+00 1.82D-01. 144 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.03D-03 3.80D-03. 120 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.89D-07 5.88D-05. 23 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.73D-11 3.81D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 3.57D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 721 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 443.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 834.065 0.000 380.016 0.010 0.010 117.371 1616.381 -0.001 940.979 0.043 0.046 182.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5709.100S 2017-07-10T22:49:31.000+02:00 -9.92359 -9.92341 -9.92241 -9.92239 -9.92217 -9.92206 -9.92160 -9.92142 -9.92052 -9.92039 -9.92034 -9.92019 -9.91008 -9.90986 -9.90960 -9.90959 -9.90930 -9.90929 -9.90921 -9.90919 -9.90896 -9.90895 -9.90880 -9.90878 -9.90778 -9.90778 -9.90770 -9.90769 -9.90764 -9.90763 -0.81315 -0.80343 -0.78600 -0.77514 -0.76037 -0.72959 -0.72082 -0.70980 -0.70708 -0.69048 -0.68786 -0.66255 -0.65933 -0.65643 -0.62535 -0.60676 -0.57810 -0.57018 -0.56436 -0.54724 -0.53752 -0.53707 -0.53099 -0.52401 -0.49132 -0.48839 -0.46537 -0.45775 -0.45493 -0.43669 -0.43003 -0.42855 -0.41689 -0.41277 -0.40646 -0.39711 -0.38899 -0.38726 -0.37980 -0.37928 -0.37907 -0.37246 -0.37161 -0.36599 -0.36328 -0.35995 -0.35954 -0.33938 -0.33787 -0.33023 -0.32475 -0.32460 -0.32022 -0.30790 -0.30731 -0.30321 -0.29126 -0.28644 -0.28284 -0.27750 -0.27399 -0.25933 -0.25866 -0.23768 -0.23505 -0.21178 -0.20436 -0.20060 -0.16237 -0.11187 -0.06847 -0.06519 -0.06455 -0.03149 -0.03145 -0.00888 -0.00550 -0.00026 0.01957 0.06842 0.08091 0.08887 0.09024 0.09336 0.09511 0.09964 0.10855 0.11066 0.11566 0.11874 0.12308 0.12726 0.12995 0.13029 0.13247 0.13399 0.13996 0.14490 0.16701 0.16940 0.17006 0.18611 0.19518 0.19800 0.20297 0.20378 0.20615 0.20936 0.21703 0.22234 0.22484 0.22860 0.23132 0.23533 0.23733 0.24953 0.25141 0.25215 0.25774 0.25945 0.26181 0.26775 0.27278 0.27483 0.27709 0.27730 0.27787 0.28967 0.29497 0.29608 0.30067 0.30864 0.30988 0.31599 0.31670 0.31804 0.32481 0.32964 0.33446 0.33552 0.34114 0.34526 0.34991 0.35046 0.35062 0.35567 0.36125 0.36276 0.36339 0.36343 0.36879 0.36908 0.37158 0.37491 0.37822 0.38011 0.38148 0.38356 0.38378 0.38936 0.39018 0.40545 0.40851 0.40951 0.41543 0.41801 0.41937 0.42654 0.42813 0.43111 0.43296 0.43404 0.43792 0.44357 0.44987 0.45046 0.46380 0.47281 0.48088 0.48591 0.48911 0.49456 0.50273 0.51314 0.51964 0.52139 0.52192 0.52221 0.52519 0.53455 0.54303 0.55088 0.55157 0.55536 0.56278 0.57585 0.57750 0.59104 0.59557 0.60806 0.60960 0.61418 0.62391 0.63071 0.63280 0.64321 0.65013 0.66699 0.67738 0.67887 0.68921 0.69473 0.69554 0.70574 0.73796 0.74561 0.76533 0.78636 0.80706 0.82052 0.82772 0.83568 0.85534 0.86313 0.86648 0.89176 0.90033 0.92749 0.93898 0.95084 0.95372 0.97200 0.98069 0.98178 0.98346 0.99187 0.99453 1.00534 1.00550 1.00952 1.03290 1.03400 1.05278 1.07684 1.08305 1.08329 1.10342 1.10543 1.11808 1.13689 1.14513 1.15204 1.16638 1.18678 1.18789 1.19575 1.22177 1.23047 1.23520 1.24848 1.27114 1.27498 1.29515 1.30049 1.30747 1.33208 1.39027 1.39200 1.39725 1.40449 1.41434 1.42375 1.45827 1.47332 1.49342 1.55977 22.23264 22.37873 22.44370 22.46160 22.48111 22.51434 22.55721 22.56375 22.56912 22.60000 22.61654 22.62958 22.63592 22.65835 22.66958 22.67897 22.68887 22.72086 22.73187 22.73587 22.75494 22.75934 22.76603 22.78308 22.78458 22.79719 22.80168 22.81137 22.81217 22.83225 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.307547 0.307538 0.508489 0.508489 0.086007 0.086007 0.223339 0.223338 -0.741413 -0.741408 0.433148 0.433148 -0.710414 -0.710412 -0.358885 -0.358885 -0.677769 -0.677767 -0.366674 -0.366673 0.406138 0.406138 -0.284689 -0.284690 -0.285531 -0.285531 -0.424075 -0.424074 -0.243781 -0.243781 0.234687 0.234685 0.252352 0.252352 0.230398 0.230397 0.248344 0.248343 0.229306 0.229307 0.231943 0.231943 0.231815 0.231815 0.241501 0.241501 0.228221 0.228221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.307547 0.307538 0.508489 0.508489 0.086007 0.086007 0.223339 0.223338 -0.506727 -0.506723 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