Gaussian 09 GINC-KIMIK2073 CBGUSER 000018041 EM64L-G09RevD.01 27-Apr-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 280.23809999999986 1 1 AuxInfo=1/0/N:8,9,10,11,6,22,23,18,20,19,21,14,16,15,17,7,5,3,4,12,13,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:54N4NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s3;s3;s4;s4;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8473.inp" -scrdir="/scratch/" chk=000018041.chk nprocshared=4 mem=3GB #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 000018041 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 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 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 3 4 5 6 7 12 13 8 9 24 10 11 25 7 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 16 15 17 18 45 19 46 20 47 21 48 22 49 23 50 22 51 23 52 53 54 1.522 1.5218 1.522 1.5219 1.4438 1.4288 1.4301 1.5202 1.5202 1.0926 1.5201 1.5203 1.0929 1.5185 1.0939 1.093 1.0905 1.0858 1.0918 1.0707 1.0878 1.0987 1.0924 1.0919 1.1079 1.099 1.0869 1.099 1.0921 1.0915 1.0991 1.0915 1.0923 1.3859 1.3857 1.3851 1.3851 1.3949 1.0849 1.395 1.0864 1.3949 1.0858 1.395 1.0865 1.3948 1.0862 1.3947 1.0862 1.395 1.086 1.3949 1.086 1.086 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 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 3 3 3 4 4 5 7 7 12 1 1 1 8 8 9 1 1 1 10 10 11 1 1 1 7 7 26 1 1 1 28 28 29 2 2 2 5 5 31 3 3 3 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43 2 2 14 2 2 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 4 5 6 5 6 6 12 13 13 8 9 24 9 24 24 10 11 25 11 25 25 7 26 27 26 27 27 28 29 30 29 30 30 5 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 14 16 16 15 17 17 18 45 45 19 46 46 20 47 47 21 48 48 22 49 49 23 50 50 22 51 51 23 52 52 20 53 53 21 54 54 109.4774 109.469 109.4694 109.4614 109.4807 109.4695 115.8833 118.5584 124.557 108.4843 108.4867 109.1299 112.2792 111.062 107.3293 108.4861 108.4836 109.7231 112.2727 111.0226 106.8038 109.8297 108.1691 110.2509 106.3719 114.9505 106.9585 110.6231 113.8239 110.1405 105.3788 111.0681 105.6373 110.6415 96.2655 109.3164 112.1266 116.0371 110.677 107.8956 115.1024 114.2849 104.7057 104.2437 109.5592 101.8856 114.6877 123.7774 96.2702 96.8626 115.1968 107.7435 114.9267 114.7565 104.3663 104.0453 109.8489 107.8243 115.332 114.3231 104.3618 104.0529 109.7996 119.3465 119.3356 121.3179 119.3039 119.2833 121.4129 119.3445 122.6557 117.9987 119.2907 121.1587 119.5506 119.3374 122.5312 118.1126 119.2917 121.3641 119.3441 119.9995 120.0254 119.9751 120.0044 119.9916 120.004 120.0013 120.0242 119.9735 119.9968 119.9995 120.0037 119.9993 120.0042 119.9964 120.0035 119.9997 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 7 7 13 13 7 7 12 12 1 1 1 9 9 9 24 24 24 1 1 1 8 8 8 24 24 24 1 1 1 11 11 11 25 25 25 1 1 1 10 10 10 25 25 25 1 1 1 26 26 26 27 27 27 2 2 16 16 2 2 14 14 2 2 17 17 2 2 15 15 12 12 45 45 13 13 46 46 12 12 47 47 13 13 48 48 14 14 49 49 15 15 50 50 16 16 51 51 17 17 52 52 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 8 9 24 8 9 24 8 9 24 10 11 25 10 11 25 10 11 25 7 26 27 7 26 27 7 26 27 28 29 30 28 29 30 28 29 30 5 31 32 5 31 32 14 16 14 16 15 17 15 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 31 32 2 31 32 2 31 32 18 45 18 45 20 47 20 47 19 46 19 46 21 48 21 48 22 49 22 49 23 50 23 50 22 51 22 51 23 52 23 52 20 53 20 53 21 54 21 54 18 53 18 53 19 54 19 54 -59.9892 177.7849 61.144 60.0011 -62.2248 -178.8657 179.9966 57.7707 -58.8703 -60.0101 177.7727 61.4353 179.9949 57.7777 -58.5598 59.9972 -62.22 -178.5575 59.3333 175.0365 -68.3294 179.3334 -64.9634 51.6708 -60.662 55.0411 171.6753 179.0117 -62.5689 55.8415 58.9995 177.4189 -64.1707 -60.9932 57.4262 175.8366 -117.2867 126.2087 11.6961 73.6313 -42.8733 -157.386 -138.3317 41.675 30.0145 -149.9788 -101.9485 78.0665 89.9928 -89.9922 -178.0872 -61.6088 66.4863 -58.2019 58.2766 -173.6283 61.9782 178.4566 -53.4483 -139.9889 117.3263 -33.2698 100.1271 -2.5577 -153.1537 -22.1949 -124.8797 84.5242 -179.5204 -63.6727 65.1292 -59.6418 56.206 -174.9922 59.836 175.6837 -55.5144 179.5727 63.4384 -65.2616 59.6926 -56.4416 174.8584 -62.2208 -178.3551 52.9449 177.7692 -76.0267 52.4988 60.9339 167.138 -64.3365 -57.2292 48.9749 177.5004 -179.9694 0.4213 0.0238 -179.5856 179.9794 1.5878 -0.0138 -178.4053 -179.9661 -0.0324 0.0186 179.9523 179.97 0.0698 -0.0147 -179.9149 -0.0228 -179.9311 179.6046 -0.3036 -0.018 179.9914 -179.9527 0.0566 0.0029 -179.6432 178.4654 -1.1807 0.0102 -179.9796 179.9124 -0.0774 0.0124 179.938 179.9206 -0.1537 0.0138 -179.9975 -179.9956 -0.0069 -0.0023 -179.928 179.6439 -0.2817 -0.0098 -179.9985 179.9799 -0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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= 20100 NPrTT= 100257 LenC2= 18003 LenP2D= 56044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.28D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00258 0.00307 0.00372 0.00447 0.00489 0.00607 0.00803 0.00923 0.01063 0.01171 0.01522 0.01832 0.02085 0.02125 0.02150 0.02153 0.02156 0.02157 0.02157 0.02158 0.02158 0.02162 0.02178 0.02184 0.02218 0.02224 0.02251 0.02267 0.02369 0.02482 0.03215 0.03688 0.03884 0.04434 0.04705 0.04776 0.04947 0.05022 0.05064 0.05102 0.05137 0.05201 0.05315 0.05657 0.05717 0.05776 0.05887 0.05906 0.05934 0.05968 0.06248 0.06910 0.07186 0.09162 0.09388 0.12426 0.12946 0.14872 0.15230 0.15442 0.15762 0.15811 0.15900 0.15968 0.15974 0.15988 0.15991 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16016 0.16027 0.16036 0.16064 0.16092 0.16135 0.16164 0.16242 0.16306 0.17297 0.18168 0.20062 0.20499 0.20568 0.21950 0.21978 0.21992 0.22008 0.23038 0.23467 0.23604 0.24281 0.24723 0.25415 0.27176 0.28336 0.29265 0.29509 0.30190 0.30472 0.30971 0.31247 0.31773 0.32148 0.32877 0.33757 0.33774 0.33813 0.33969 0.34031 0.34311 0.34513 0.34524 0.34560 0.34583 0.34595 0.34652 0.34717 0.34832 0.34979 0.35155 0.35209 0.35219 0.35245 0.35259 0.35263 0.35274 0.35276 0.35282 0.35311 0.35378 0.35548 0.35606 0.36817 0.37124 0.37826 0.39891 0.41283 0.42244 0.42380 0.42538 0.43020 0.43686 0.44637 0.46381 0.46445 0.46476 0.46675 0.47364 0.47868 0.48611 0.49906 RFO step: Lambda=-1.07966623D-07. 1 2 0.00142647 0.00000083 0.00000034 0.00000009 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 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 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1.86990 1.85889 1.89195 1.87061 1.98174 1.97568 1.86739 1.86063 1.90046 1.87685 1.95596 1.99985 1.86715 1.85830 1.89849 1.87304 1.96954 1.98527 1.86057 1.86377 1.90413 2.09667 2.12267 2.06316 2.10732 2.09289 2.08267 2.10427 2.09190 2.08681 2.09680 2.08786 2.09838 2.10553 2.11749 2.06008 2.09872 2.09156 2.09200 2.11232 2.07696 2.09380 2.10222 2.08646 2.09450 2.10872 2.08106 2.09340 2.10031 2.08773 2.09479 2.07227 2.10524 2.10564 2.08546 2.09876 2.09889 -1.32438 2.72548 0.70254 0.75561 -1.47771 2.78253 2.88341 0.65008 -1.37286 -1.26507 2.83320 0.78674 2.89298 0.70806 -1.33840 0.83270 -1.35223 2.88450 0.98642 3.10096 -1.16980 3.05334 -1.11530 0.89712 -1.16501 0.94953 2.96195 2.97898 -1.21703 0.88251 0.92255 3.00972 -1.17392 -1.13656 0.95061 3.05015 -1.55379 2.63749 0.58680 1.43928 -0.65263 -2.70332 -2.93001 0.17112 0.36841 -2.81365 -2.11116 1.00345 0.87897 -2.28960 2.96472 -1.25820 0.90917 -1.06635 0.99392 -3.12190 0.99647 3.05673 -1.05909 -3.10641 1.11851 -1.05994 0.94134 -1.11694 2.98780 -1.13080 3.09411 0.91566 2.90761 -1.32837 0.84574 -1.16097 0.88622 3.06034 0.92597 2.97317 -1.13590 3.08507 1.04061 -1.14065 0.88056 -1.16389 2.93802 -1.21350 3.02522 0.84396 3.03992 -1.17488 0.92835 0.94042 3.00880 -1.17116 -1.10023 0.96815 3.07138 3.11349 -0.00549 0.01100 -3.10798 -3.10408 0.02322 -0.00220 3.12510 3.11561 -0.04442 0.00084 3.12400 -3.10062 0.08666 0.01437 -3.08153 -0.00798 -3.13374 3.11106 -0.01469 -0.01518 3.13161 -3.13823 0.00856 -0.00986 3.13270 -3.13762 0.00494 -0.01539 -3.12865 3.08049 -0.03277 -0.00407 -3.13597 3.12153 -0.01036 0.01421 -3.14054 -3.13260 -0.00417 0.01293 -3.13836 -3.12963 0.00226 0.00107 -3.12736 3.11422 -0.01421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.007174 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.622493e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 3 4 5 6 7 12 13 8 9 24 10 11 25 7 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 16 15 17 18 45 19 46 20 47 21 48 22 49 23 50 22 51 23 52 53 54 1.591 1.6055 1.5501 1.522 1.4674 1.4292 1.4474 1.5425 1.5418 1.1036 1.543 1.5412 1.1037 1.5595 1.1008 1.1023 1.1003 1.0977 1.0982 1.1001 1.1039 1.1039 1.1022 1.1031 1.1043 1.1008 1.1016 1.1039 1.1031 1.1028 1.1042 1.1047 1.1005 1.4247 1.4255 1.4204 1.419 1.408 1.0937 1.4117 1.0955 1.4129 1.0957 1.4129 1.0966 1.4153 1.0953 1.4151 1.0953 1.4105 1.0958 1.414 1.0953 1.094 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 7 7 12 1 1 1 8 8 9 1 1 1 10 10 11 1 1 1 7 7 26 1 1 1 28 28 29 2 2 2 5 5 31 3 3 3 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43 2 2 14 2 2 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 4 5 6 5 6 6 12 13 13 8 9 24 9 24 24 10 11 25 11 25 25 7 26 27 26 27 27 28 29 30 29 30 30 5 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 14 16 16 15 17 17 18 45 45 19 46 46 20 47 47 21 48 48 22 49 49 23 50 50 22 51 51 23 52 52 20 53 53 21 54 54 107.1978 112.536 110.9851 108.4661 108.9897 108.5793 120.4061 116.7864 122.2425 111.9966 113.8015 102.8849 111.7446 108.3466 107.443 112.1361 113.1553 102.8837 110.0384 109.4998 108.824 119.2219 105.827 107.0131 107.5343 108.5545 108.2684 108.7597 109.7455 110.0195 109.3502 109.6563 109.2946 107.5227 108.6102 109.7965 110.7137 112.4647 107.6785 107.6063 112.9569 113.8298 107.135 106.5044 108.4011 107.1762 113.5452 113.2057 106.9863 106.6041 108.8914 107.5356 112.0727 114.587 106.9764 106.4699 108.7719 107.317 112.8463 113.7482 106.6026 106.7837 109.101 120.1367 121.6115 118.2125 120.7346 119.9182 119.3294 120.5637 119.8589 119.5648 120.1375 119.624 120.23 120.6375 121.3215 118.0361 120.2469 119.8388 119.8627 121.0275 119.0007 119.9656 120.4474 119.5462 120.0057 120.8201 119.2367 119.9432 120.3385 119.619 120.0226 118.7328 120.6213 120.6435 119.4893 120.2496 120.2568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 12 12 12 13 13 13 7 7 13 13 7 7 12 12 1 1 1 9 9 9 24 24 24 1 1 1 8 8 8 24 24 24 1 1 1 11 11 11 25 25 25 1 1 1 10 10 10 25 25 25 1 1 1 26 26 26 27 27 27 2 2 16 16 2 2 14 14 2 2 17 17 2 2 15 15 12 12 45 45 13 13 46 46 12 12 47 47 13 13 48 48 14 14 49 49 15 15 50 50 16 16 51 51 17 17 52 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 8 9 24 8 9 24 8 9 24 10 11 25 10 11 25 10 11 25 7 26 27 7 26 27 7 26 27 28 29 30 28 29 30 28 29 30 5 31 32 5 31 32 14 16 14 16 15 17 15 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 31 32 2 31 32 2 31 32 18 45 18 45 20 47 20 47 19 46 19 46 21 48 21 48 22 49 22 49 23 50 23 50 22 51 22 51 23 52 23 52 20 53 20 53 21 54 21 54 18 53 18 53 19 54 19 -75.8559 156.2011 40.2896 43.3146 -84.6283 159.4602 165.2271 37.2842 -78.6274 -72.5078 162.3013 45.0549 165.7339 40.543 -76.7034 47.6891 -77.5018 165.2518 56.4467 177.6038 -67.0889 174.8751 -63.9677 51.3395 -66.8195 54.3377 169.6449 170.7214 -69.6942 50.5992 52.8884 172.4728 -67.2338 -65.0852 54.4992 174.7926 -89.0783 151.0742 33.5731 82.4938 -37.3537 -154.8548 -167.8721 9.8053 21.0268 -161.2957 -120.9728 57.4815 50.432 -131.1137 169.8506 -72.1078 52.0764 -61.1202 56.9213 -178.8944 57.0615 175.1031 -60.7127 -177.9779 64.102 -60.7237 53.9498 -63.9703 171.204 -64.7705 177.3094 52.4837 166.5742 -76.1317 48.4388 -66.5388 50.7552 175.3257 53.0327 170.3267 -65.1028 176.7637 59.6255 -65.3557 50.4492 -66.689 168.3299 -69.5327 173.3291 48.3479 174.1995 -67.2993 53.2101 53.9031 172.4042 -67.0863 -63.0217 55.4795 175.989 178.3923 -0.3145 0.6368 -178.07 -177.8518 1.3285 -0.1312 179.0492 178.5106 -2.5417 0.0472 178.995 -177.6514 4.9636 0.8247 -176.5604 -0.4605 -179.5538 178.2501 -0.8432 -0.8696 179.4294 -179.8109 0.4881 -0.5649 179.4915 -179.7716 0.2848 -0.883 -179.2605 176.5015 -1.8761 -0.235 -179.6763 178.8496 -0.5918 0.8144 -179.9375 -179.4859 -0.2378 0.7446 -179.8142 -179.3122 0.129 0.0618 -179.1863 178.4327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:8,9,10,11,6,22,23,18,20,19,21,14,16,15,17,7,5,3,4,12,13,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:54N4NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s3;s3;s4;s4;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173314 0.1912417 0.1426929 -10.07831 -10.04230 -10.03444 -10.02901 -10.02795 -10.02526 -10.02380 -10.02261 -9.99867 -9.99811 -9.99707 -9.99690 -9.99504 -9.98185 -9.98015 -9.97560 -9.97258 -9.96857 -1.08146 -0.97814 -0.89106 -0.88289 -0.87035 -0.85954 -0.83437 -0.80702 -0.78262 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-0.00087 0.00023 0.00164 0.00380 0.00398 0.00030 -0.00025 0.00053 0.00013 0.01212 0.00089 0.00039 0.00242 0.00002 0.00066 0.00014 -0.00009 -0.00003 0.00001 0.00009 -0.00085 0.00016 -0.00005 0.00007 0.00027 0.00000 -0.00004 0.00001 0.00251 0.00202 0.00184 0.00012 -0.00010 -0.00003 0.00015 -0.00002 -0.00043 -0.00801 -0.00183 -0.00708 0.00099 -0.00044 -0.00024 -0.00042 0.00671 -0.00027 0.00244 -0.00091 -0.00003 -0.00628 0.00298 0.00886 0.00043 -0.00770 0.00472 -0.00098 -0.00649 0.00960 0.01024 0.00322 0.00690 0.02028 -0.03494 0.02337 0.01966 0.03358 0.05292 -0.02395 0.00169 0.01495 -0.00508 -0.00870 0.02523 0.02485 0.00377 0.03357 0.03671 -0.02099 0.00498 0.00991 -0.04707 0.02466 0.01287 0.00153 -0.03535 0.03533 0.00738 -0.05405 0.08290 0.13969 0.02978 0.02408 -0.02787 -0.00493 0.00123 0.00088 -0.00383 -0.00529 -0.01025 -0.01948 0.01235 0.01723 0.00033 0.00585 0.00253 0.03556 0.00836 -0.07326 0.02323 -0.02363 -0.02529 0.07179 -0.03060 0.01684 0.29330 0.27835 0.09186 0.24055 -0.24327 -0.01239 0.12454 -0.04269 0.08876 0.02059 -0.06473 -0.12080 -0.36521 0.40425 -0.32954 -0.34072 -0.21139 0.27264 0.14585 0.31426 0.15063 -0.13847 0.05627 0.12194 0.18378 -0.11590 -0.28494 0.53483 0.23987 -0.12553 0.10450 -0.21117 0.40719 -0.34624 0.17272 0.23498 -0.55914 -0.08188 -0.43723 -0.18022 0.19031 -0.05612 0.19434 0.06552 0.09532 -0.18063 -0.30636 -0.26682 -0.60873 0.10020 0.05715 -0.72712 0.32682 0.58147 -0.25536 0.17212 0.53302 -0.29233 -0.07921 -0.19635 -0.17834 -1.47122 0.68535 -0.06550 0.52755 -1.82221 0.50820 0.10412 -0.70027 0.64617 0.36297 0.10322 -0.03110 0.25627 0.06322 0.30995 0.24605 0.48295 0.23401 0.38892 0.40394 -0.06745 -0.23990 -0.22106 0.39002 -0.13506 -0.36420 0.01566 0.29598 0.41279 -0.42884 0.54614 -0.80360 0.41210 0.50447 0.16292 0.31273 -3.47468 0.01026 0.34092 0.87674 -0.41585 1.00159 -0.68339 -0.60951 0.51746 0.09067 -0.31440 0.53328 -0.13902 -0.11921 -0.01869 -0.06763 0.20853 0.03874 -0.08222 -0.00462 -0.25708 -0.65108 -0.18470 -0.46030 -0.26912 0.45577 0.34806 -0.15288 0.06951 -0.09090 0.13051 0.16383 0.45513 -0.51132 -0.11983 -0.04182 -0.18379 -0.14519 0.09134 -0.10726 -0.23659 0.26173 0.51867 -0.71080 0.59522 0.64758 -2.01176 -0.90721 0.84139 -0.21753 0.31874 -0.28473 -1.26397 -0.49217 -0.35167 1.20730 2.57336 -0.20762 1.68172 -0.02653 0.26339 -0.09478 -0.06478 0.67169 0.42667 -0.61301 -0.68802 -1.41192 1.19639 -0.35761 -0.63446 -0.07099 -0.06289 0.01474 -0.00173 0.10214 -0.09690 -0.02140 -0.02447 -0.00660 0.02902 0.00518 -0.00344 -0.00704 -0.02623 -0.00229 -0.01059 0.01461 -0.03402 0.00601 -0.02658 -0.00282 -0.00372 -0.04006 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 -11.8879 -0.1923 0.8343 11.9187 -82.9378 -113.0704 -124.5192 9.6690 2.9038 1.6145 23.9047 -6.2279 -17.6768 9.6690 2.9038 1.6145 -94.0694 24.5061 -7.4703 40.1791 -27.1051 5.5454 -12.6542 23.2662 -11.1235 -2.8592 -5271.4254 -3063.0228 -1056.0776 -74.3279 127.6380 77.9300 -1.1500 -7.8563 -25.6036 -1421.7354 -1158.8020 -731.5249 13.8949 -30.5556 53.0783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:8,9,10,11,6,22,23,18,20,19,21,14,16,15,17,7,5,3,4,12,13,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:54N4NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s3;s3;s4;s4;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2934209 0.1869290 0.1392048 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= 282 282 284 285 285 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 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 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= 20100 NPrTT= 100257 LenC2= 17903 LenP2D= 55354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -926.267790031462 -926.414173942207 -0.146383910745 -926.688060346408 -0.273886404201 -926.699102428684 -0.011042082276 -926.722650477941 -0.023548049257 -926.724690656597 -0.002040178656 -926.724753855226 -0.000063198629 -926.724764020585 -0.000010165359 -926.724550327155 0.000213693430 -926.724561287907 -0.000010960752 -926.724558035962 0.000003251945 -926.724562157581 -0.000004121620 -926.724562245921 -0.000000088340 -926.724562247317 -0.000000001396 -926.724562247576 -0.000000000259 -926.724562247621 -0.000000000045 -926.724562248 16 9.235720648093e+02 -6.202534984860e+03 2.315695313268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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. -4.67707639e+00 -7.56588943e-02 3.28241449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 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 1 1 1 1 1 0.002992896 -0.009069668 -0.002057418 0.016377370 -0.031522086 -0.021899972 0.022466068 0.003038766 -0.002857696 -0.006331732 -0.021770723 -0.008901372 0.003876827 -0.023197052 0.001598660 -0.001315473 -0.008773364 0.001171961 0.030856541 0.033905139 -0.010790597 -0.008935357 0.015776831 0.016734979 -0.038921511 0.020171369 0.076068430 -0.021205686 0.006403072 -0.014894062 -0.013435063 0.000805415 -0.022297002 -0.016190308 0.039203251 -0.005034230 -0.002114797 -0.029320181 0.006877283 0.024466585 0.003553713 0.004862020 -0.002304982 0.004747059 -0.018825398 -0.006045240 -0.022518865 -0.005096003 0.003050912 0.010903003 0.017083249 0.008181742 0.002080852 0.001451076 -0.000232700 0.005469418 -0.011999776 -0.003378055 -0.009060959 -0.000691627 0.002260019 0.007980177 0.010795208 0.010638943 -0.013767149 -0.000789861 0.003387304 0.013207731 -0.001852801 -0.005032201 -0.003128298 -0.005993774 0.002763449 0.005930307 0.004365529 -0.001315592 -0.003395847 -0.004019904 0.000839360 0.004543485 0.003009895 -0.002782835 -0.000777478 -0.005046703 0.005839662 0.005439049 0.003491237 -0.004647840 -0.000138334 -0.001639198 -0.015779487 0.003758323 0.012629988 0.000296705 -0.003769109 -0.002183458 -0.000839657 0.001919379 0.005059199 0.005503837 -0.001395856 -0.002725689 -0.004012220 0.000416339 -0.004813891 -0.008253939 -0.000201738 0.007888236 0.008727985 -0.004074948 -0.009355107 0.006707790 0.000681487 -0.009829352 -0.002720240 0.001045831 -0.004304306 0.001994126 -0.004915524 0.002118910 -0.000345188 0.002591092 0.005901902 -0.004282589 0.001482524 -0.002539941 0.001085322 -0.005551929 0.002790979 0.005297660 0.000934180 -0.000460303 -0.002316946 0.007297482 0.000536919 -0.000242193 -0.006242705 -0.003033407 -0.007024171 0.001907915 -0.002894404 0.000418081 -0.005222881 0.004869177 0.005688348 0.001068676 0.001929837 0.000228989 0.002493421 -0.005703186 -0.001872798 -0.005848429 -0.002201159 0.002202529 0.003690010 0.004758901 0.003888301 -0.004684178 -0.000375270 0.001841449 0.005902007 -0.000886708 0.076068430 0.011982250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.807580738974 -926.807595825160 -0.000015086186 -926.807595796502 0.000000028657 -926.807595863060 -0.000000066558 -926.807595870261 -0.000000007201 -926.807595871872 -0.000000001610 -926.807595872002 -0.000000000130 -926.807595872007 -0.000000000005 -926.807595872 8 9.217386472157e+02 -6.111196899153e+03 2.271160200499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.257964 -14.130325 -10.103924 -10.102826 -10.083257 -10.081061 -10.067587 -10.043772 -10.040047 -10.032943 -10.030661 -10.030223 -10.030162 -10.002375 -10.000399 -9.999935 -9.999026 -9.995220 -9.993596 -9.989332 -9.984762 -9.983152 -9.977960 -1.050087 -0.980831 -0.873684 -0.869829 -0.862174 -0.853553 -0.827373 -0.792507 -0.776698 -0.771608 -0.768008 -0.760962 -0.757080 -0.742593 -0.707018 -0.687953 -0.661496 -0.655870 -0.641445 -0.632342 -0.622227 -0.607123 -0.598264 -0.583903 -0.578234 -0.564194 -0.559506 -0.534381 -0.532678 -0.527955 -0.523154 -0.517628 -0.509021 -0.505175 -0.501806 -0.496123 -0.488401 -0.486411 -0.483895 -0.479393 -0.475943 -0.472004 -0.469698 -0.467842 -0.464064 -0.458350 -0.455848 -0.455024 -0.450530 -0.441634 -0.433368 -0.423192 -0.416103 -0.408956 -0.399259 -0.395280 -0.382806 -0.355456 -0.322162 -0.320520 -0.308191 -0.261804 -0.138871 -0.135911 -0.119071 -0.114723 -0.103721 -0.085220 -0.078281 -0.067930 -0.066753 -0.056621 -0.052786 -0.046988 -0.038362 -0.037453 -0.018821 -0.017830 -0.012442 -0.008246 -0.006299 -0.000713 0.000655 0.007851 0.013163 0.014876 0.020449 0.024459 0.026822 0.033261 0.043080 0.046882 0.049382 0.051973 0.055150 0.057616 0.061370 0.064306 0.066670 0.067912 0.071382 0.074694 0.076412 0.079243 0.081550 0.089164 0.099733 0.110751 0.113868 0.125337 0.127722 0.133902 0.136581 0.140831 0.148271 0.154698 0.162557 0.167719 0.171610 0.177821 0.181532 0.185087 0.190049 0.192026 0.195853 0.198894 0.207389 0.209266 0.215268 0.216646 0.221479 0.226025 0.233547 0.235035 0.243337 0.249186 0.258035 0.260058 0.265563 0.266073 0.270966 0.275582 0.277766 0.285493 0.287555 0.288857 0.296120 0.301891 0.304376 0.313232 0.315584 0.321995 0.326438 0.331446 0.333773 0.337430 0.342051 0.343089 0.346589 0.352427 0.356855 0.367889 0.381487 0.385791 0.394477 0.396354 0.408888 0.416503 0.428719 0.434849 0.448176 0.460584 0.474268 0.505682 0.513587 0.522063 0.527369 0.537229 0.543345 0.545512 0.556772 0.567578 0.576189 0.587719 0.597831 0.623308 0.638900 0.654323 0.663678 0.701477 0.740551 0.756933 0.765741 0.777122 0.786914 0.798764 0.817286 0.823348 0.830531 0.836998 0.856055 0.859524 0.872442 0.881952 0.888282 0.893504 0.902237 0.912861 0.916450 0.918040 0.933685 0.940250 0.940780 0.949707 0.959601 0.971181 0.989752 0.999720 1.014484 1.023627 1.032808 1.040848 1.050142 1.056104 1.058904 1.072156 1.073708 1.099989 1.103949 1.124136 1.131389 1.145302 1.163425 1.181945 1.189737 1.221530 1.226091 1.246447 1.284150 1.319985 1.327148 1.350093 1.406204 1.426901 1.478011 1.519716 22.202286 22.259419 22.322567 22.394059 22.429661 22.438472 22.450579 22.467911 22.477509 22.481022 22.493959 22.497514 22.505771 22.513716 22.536511 22.552582 22.557718 22.583087 22.608832 22.678438 22.697425 31.338571 31.487372 22.050641 22.046395 15.959995 15.960003 15.955426 15.956272 15.956881 15.956397 15.957235 15.955762 15.955536 15.955602 15.955525 15.954516 15.954417 15.955922 15.955889 15.956051 15.954575 15.955694 15.955761 15.954395 15.955904 1.731527 1.790410 1.384017 1.498961 1.451703 1.494552 1.481911 1.434742 1.626372 1.464522 1.501545 1.421613 1.610983 1.619597 1.546993 1.429569 1.341775 1.517224 1.424920 1.377645 1.237342 1.412388 1.139554 1.251457 1.191280 1.039702 1.194377 1.054054 1.176459 1.182399 1.150124 1.304316 1.145793 1.135686 1.284861 1.160808 1.217125 1.245620 1.272191 1.147105 1.102582 1.208754 1.371187 1.199948 1.250935 1.189936 1.265012 1.243639 1.218533 1.281891 1.258054 1.107655 1.046019 1.380377 1.345181 1.403950 1.382041 1.314813 1.140368 1.186187 1.139828 1.564420 1.449605 1.341037 1.397614 2.011843 1.624217 1.376327 1.828716 1.771120 1.497669 1.276023 1.227550 1.217950 1.053875 1.083278 1.253585 1.381474 1.162013 1.208861 1.363632 1.342945 1.410667 1.335188 1.286529 1.104379 1.215696 1.242079 1.402148 1.409699 1.214436 1.172720 1.092022 1.234391 1.191306 1.262115 1.192601 1.321020 1.260453 1.419895 1.353506 1.296723 1.329705 1.315894 1.763757 1.430193 1.358629 1.467625 1.326824 1.231452 1.392376 1.707764 1.352595 1.253811 1.432018 1.653108 1.307699 1.341281 1.637052 1.466296 1.507604 1.546258 1.321649 1.491224 1.441727 1.553471 1.508684 1.585276 1.558110 1.418514 1.581448 1.380008 1.731457 1.704610 1.887276 1.626035 1.701109 1.913097 1.965922 2.126878 1.750840 1.700440 1.794622 1.741422 1.694128 1.726736 1.796177 1.737055 1.859069 1.657433 1.866875 1.668127 1.758068 1.764877 1.748206 1.883248 1.952721 1.705846 2.006312 2.137710 2.180108 1.702974 1.848160 1.955478 1.916004 1.776817 2.062733 2.086909 1.877248 1.782668 2.065702 1.971637 1.763530 2.420746 2.048914 2.268516 2.710050 1.994143 2.967990 2.635436 2.022017 1.972170 1.852867 1.965518 2.126392 2.853509 2.706645 2.528711 2.515618 2.582788 2.750239 2.890418 2.792249 2.743591 2.627701 2.876520 2.922702 2.884352 2.918865 2.945935 3.105821 2.939659 2.915194 2.897305 2.921946 2.808625 2.845129 2.784896 2.892717 2.939263 2.896996 2.874258 2.802221 2.933135 2.810322 2.823282 2.756107 2.712199 2.792035 2.695704 2.769692 2.712323 2.684376 2.664734 2.723097 2.588998 2.583852 2.669619 2.705616 2.634703 2.649377 2.651175 2.705292 2.874885 2.869147 2.770433 2.826313 2.737770 2.904699 2.829459 2.892592 3.174224 2.985138 2.937961 4.221674 4.032911 57.407839 57.408480 57.401483 57.412470 57.409136 57.400182 57.402642 57.406196 57.407046 57.406114 57.383652 57.379392 57.400500 57.388301 57.391807 57.393680 57.393235 57.396142 57.398809 57.381482 57.381694 80.066519 80.069134 9.217386472157D+02 PT31832.400S 2017-04-27T18:18:07.000+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 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 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1.17441 0.81409 0.76538 0.31669 0.89850 0.85749 0.81061 -0.09811 -0.11294 0.17257 1.17439 0.81402 0.75879 0.36215 0.82259 0.81390 0.93228 0.20547 -0.09514 -0.18362 1.17433 0.81408 0.74940 0.54201 0.88154 0.94738 0.80333 0.06984 0.16173 0.22803 1.17438 0.81404 0.75272 0.53725 0.77968 0.92978 0.90782 0.24212 0.11453 0.13302 1.17431 0.81409 0.74524 0.52293 0.90836 0.90244 0.82778 0.16813 0.02383 0.28017 1.17437 0.81405 0.75052 0.54739 0.78188 0.91388 0.92417 0.25171 0.05904 0.19183 1.17443 0.81411 0.75779 0.53441 0.93062 0.91045 0.75790 0.14951 -0.04427 0.22703 1.17443 0.81413 0.75707 0.53348 0.75349 0.90493 0.94221 0.23015 -0.02713 0.12467 1.17442 0.81410 0.75485 0.54268 0.90671 0.93075 0.76430 0.00640 0.12946 0.21468 1.17443 0.81413 0.75702 0.53217 0.75292 0.91897 0.92922 0.21992 0.06781 0.04150 1.17439 0.81418 0.75343 0.53691 0.90303 0.92611 0.78267 0.05563 0.08049 0.22829 1.17442 0.81417 0.75598 0.54690 0.75926 0.93828 0.90483 0.23040 0.13277 -0.01482 0.51781 0.24313 0.51712 0.22413 0.51380 0.17828 0.51305 0.19982 0.50949 0.23013 0.51093 0.21703 0.51084 0.21024 0.51783 0.23841 0.51401 0.23656 0.50473 0.23472 0.51016 0.24002 0.51066 0.26100 0.50424 0.23986 0.51265 0.22948 0.51187 0.23852 0.50447 0.23142 0.50918 0.24504 0.51109 0.26035 0.50417 0.23743 0.50800 0.26621 0.51151 0.22796 0.51368 0.21970 0.51356 0.21478 0.52267 0.27446 0.51456 0.24016 0.51437 0.24573 0.51386 0.24293 0.51564 0.25498 0.51413 0.24299 0.51394 0.24126 0.51350 0.23801 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 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 H H H H H -0.118996 -0.270140 0.003109 -0.006433 -0.359532 -0.621347 -0.518085 -0.691297 -0.718100 -0.709685 -0.707504 0.401316 0.395186 -0.371672 -0.385330 -0.367271 -0.408838 -0.211976 -0.207430 -0.238332 -0.208073 -0.255138 -0.242183 0.239058 0.258754 0.307925 0.287123 0.260379 0.272034 0.278917 0.243766 0.249429 0.260551 0.249823 0.228347 0.255901 0.257863 0.249607 0.264113 0.245779 0.228560 0.258407 0.225789 0.260530 0.266619 0.271662 0.202868 0.245276 0.239900 0.243217 0.229381 0.242886 0.244799 0.248491 1.00000 -4.66960349e+00 -2.27136339e-01 3.60924236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.8689 -0.5773 0.9174 11.9183 -83.0962 -113.3249 -122.8242 9.2772 -7.7849 2.5454 23.3189 -6.9098 -16.4091 9.2772 -7.7849 2.5454 -100.1752 20.7155 7.2251 35.7357 -29.7308 -22.5216 -21.8369 23.0729 -3.4443 -2.9148 -5284.1231 -3203.0409 -1272.4714 -143.5138 224.4556 -5.7052 -87.7038 284.4201 -129.4739 -1461.7345 -1121.4467 -801.3018 24.0838 23.9920 17.2307 0 -926.8075959 5.772E-9 1.216E-5 17.3370517,-5.1372766,-12.1997751,6.8973508,-5.7878807,1.8924454 C01 [X(C21H31N2)] -4.2635895 -0.1861095 0.3327371 @ -0.000002721 -0.000013924 -0.000044285 0.000044774 0.000004012 0.000041750 0.000013329 0.000023808 0.000046621 0.000010683 -0.000009662 0.000031718 0.000004925 0.000010776 0.000034616 0.000013379 0.000014859 -0.000003387 -0.000019584 0.000015121 -0.000007066 0.000006550 0.000026537 -0.000012545 -0.000017369 0.000007061 0.000015596 0.000002213 0.000016543 -0.000011258 -0.000023496 -0.000006757 -0.000015479 -0.000013533 -0.000011547 0.000001384 -0.000017633 -0.000028698 -0.000032401 -0.000001246 -0.000005598 0.000001307 0.000003882 0.000001316 0.000002729 -0.000001021 -0.000008727 -0.000008290 -0.000006856 0.000002890 0.000008230 -0.000000396 -0.000001783 0.000005957 0.000004605 0.000000497 0.000004006 0.000000434 -0.000004751 -0.000001115 0.000001776 -0.000007106 0.000005239 -0.000001073 -0.000006750 0.000008948 0.000005325 0.000002581 -0.000005054 -0.000008600 -0.000015132 -0.000029562 -0.000004654 0.000003280 -0.000002936 -0.000002114 -0.000000848 -0.000016388 0.000008899 0.000002090 0.000002861 -0.000009723 0.000000968 -0.000006713 0.000016027 0.000006318 0.000003203 -0.000010484 0.000005124 0.000001563 0.000005728 -0.000003713 0.000020205 -0.000006233 0.000012224 0.000001183 -0.000001514 0.000003153 -0.000002843 -0.000026575 -0.000002807 -0.000014712 0.000002755 0.000001530 -0.000006585 -0.000005524 -0.000004973 -0.000012407 -0.000013611 -0.000007947 -0.000004514 -0.000001591 -0.000001777 -0.000005874 0.000003364 0.000005148 -0.000006746 0.000005248 -0.000003334 -0.000002616 0.000000132 0.000016311 0.000002931 0.000001999 -0.000001968 0.000000261 0.000003184 -0.000001254 -0.000002306 0.000015536 -0.000002492 -0.000000165 -0.000000541 -0.000000228 0.000004482 0.000005126 -0.000001917 -0.000000062 0.000005796 -0.000006464 -0.000011713 -0.000000052 -0.000002711 0.000002241 0.000001072 -0.000005293 0.000007245 0.000005837 -0.000003723 -0.000000302 -0.000003445 -0.000002708 0.000003762 0.000001883 -0.000000875 0.000002632 -0.000000762 -0.000004357 0.000005085 0.000005889 -0.000002325 0.000001570 280.23809999999986 AuxInfo=1/0/N:8,9,10,11,6,22,23,18,20,19,21,14,16,15,17,7,5,3,4,12,13,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:54N4NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s3;s3;s4;s4;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000018041 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H31N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.23809999999986 1 1 AuxInfo=1/0/N:8,9,10,11,6,22,23,18,20,19,21,14,16,15,17,7,5,3,4,12,13,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:54N4NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s3;s3;s4;s4;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29340.inp" -scrdir="/scratch/" chk=000018041-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 000018041 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 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 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 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 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 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 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| 0.000467 0.000083 0.065496 0.023558 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.954067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.4904756409 292 676 292 85 85 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 C21H31N2(1+) 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 0 280.23809999999986 AuxInfo=1/0/N:8,9,10,11,6,22,23,18,20,19,21,14,16,15,17,7,5,3,4,12,13,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:54N4NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s3;s3;s4;s4;s2;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2934209 0.1869291 0.1392048 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= 20100 NPrTT= 100257 LenC2= 17903 LenP2D= 55354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -926.358672658224 -926.458133362418 -0.099460704194 -926.732210493237 -0.274077130819 -926.736798851996 -0.004588358759 -926.803072186497 -0.066273334501 -926.807235726298 -0.004163539801 -926.807397415850 -0.000161689552 -926.807428042127 -0.000030626277 -926.807561476470 -0.000133434342 -926.807561484689 -0.000000008220 -926.807562098072 -0.000000613383 -926.807562366764 -0.000000268692 -926.807562385860 -0.000000019097 -926.807562387102 -0.000000001241 -926.807562387315 -0.000000000213 -926.807562387409 -0.000000000094 -926.807562387 16 9.217387321408e+02 -6.111197285163e+03 2.271160514994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 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= 42778 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= 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592398. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.36D+02 1.14D+01. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 6.63D+01 1.77D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 3.01D-01 6.36D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 5.43D-05 5.09D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.05D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 8.23D-13 5.41D-08. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 5.10D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 727 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.395 1.361 287.166 -16.522 -2.293 186.707 392.636 -8.224 523.891 -49.290 -7.666 343.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11177.800S 2017-04-30T15:06:00.000+02:00 -14.25796 -14.13032 -10.10393 -10.10284 -10.08326 -10.08106 -10.06758 -10.04378 -10.04003 -10.03295 -10.03066 -10.03023 -10.03017 -10.00238 -10.00040 -9.99993 -9.99902 -9.99521 -9.99358 -9.98932 -9.98475 -9.98314 -9.97795 -1.05009 -0.98083 -0.87369 -0.86983 -0.86217 -0.85355 -0.82737 -0.79251 -0.77669 -0.77161 -0.76801 -0.76096 -0.75707 -0.74259 -0.70702 -0.68796 -0.66149 -0.65586 -0.64144 -0.63234 -0.62223 -0.60712 -0.59826 -0.58391 -0.57823 -0.56420 -0.55950 -0.53438 -0.53268 -0.52795 -0.52315 -0.51762 -0.50902 -0.50517 -0.50180 -0.49613 -0.48840 -0.48641 -0.48389 -0.47939 -0.47595 -0.47200 -0.46969 -0.46784 -0.46407 -0.45835 -0.45585 -0.45502 -0.45053 -0.44164 -0.43337 -0.42319 -0.41609 -0.40895 -0.39925 -0.39528 -0.38280 -0.35545 -0.32216 -0.32052 -0.30819 -0.26180 -0.13887 -0.13591 -0.11907 -0.11471 -0.10371 -0.08521 -0.07828 -0.06793 -0.06675 -0.05662 -0.05279 -0.04699 -0.03837 -0.03745 -0.01883 -0.01783 -0.01245 -0.00825 -0.00630 -0.00071 0.00066 0.00785 0.01316 0.01487 0.02045 0.02446 0.02682 0.03326 0.04308 0.04688 0.04938 0.05198 0.05515 0.05762 0.06138 0.06431 0.06668 0.06791 0.07139 0.07469 0.07641 0.07924 0.08156 0.08916 0.09973 0.11076 0.11387 0.12532 0.12772 0.13390 0.13658 0.14086 0.14827 0.15470 0.16256 0.16772 0.17161 0.17782 0.18152 0.18509 0.19005 0.19205 0.19585 0.19891 0.20744 0.20927 0.21529 0.21664 0.22149 0.22605 0.23352 0.23503 0.24334 0.24919 0.25804 0.26006 0.26558 0.26608 0.27097 0.27558 0.27777 0.28548 0.28759 0.28885 0.29610 0.30190 0.30437 0.31323 0.31560 0.32201 0.32648 0.33144 0.33380 0.33744 0.34207 0.34311 0.34658 0.35242 0.35686 0.36786 0.38148 0.38581 0.39448 0.39635 0.40890 0.41652 0.42872 0.43485 0.44821 0.46055 0.47426 0.50569 0.51358 0.52209 0.52735 0.53724 0.54334 0.54551 0.55673 0.56755 0.57621 0.58777 0.59782 0.62331 0.63890 0.65438 0.66368 0.70148 0.74053 0.75692 0.76574 0.77715 0.78692 0.79877 0.81729 0.82334 0.83054 0.83701 0.85605 0.85953 0.87247 0.88195 0.88829 0.89351 0.90223 0.91286 0.91645 0.91808 0.93368 0.94026 0.94078 0.94971 0.95959 0.97118 0.98977 0.99972 1.01448 1.02362 1.03280 1.04087 1.05015 1.05610 1.05890 1.07217 1.07371 1.09999 1.10395 1.12415 1.13141 1.14530 1.16342 1.18194 1.18974 1.22157 1.22608 1.24644 1.28416 1.31998 1.32713 1.35010 1.40620 1.42689 1.47800 1.51969 22.20229 22.25943 22.32256 22.39405 22.42966 22.43848 22.45058 22.46791 22.47752 22.48103 22.49395 22.49751 22.50577 22.51371 22.53651 22.55259 22.55772 22.58309 22.60884 22.67844 22.69743 31.33857 31.48737 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 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 H H H H H -0.118831 -0.270123 0.003112 -0.006545 -0.359911 -0.621370 -0.517891 -0.691181 -0.718226 -0.709712 -0.707436 0.401440 0.395147 -0.371616 -0.385452 -0.367234 -0.408793 -0.211977 -0.207358 -0.238403 -0.208067 -0.255071 -0.242175 0.239035 0.258779 0.307952 0.287178 0.260390 0.272014 0.278922 0.243758 0.249360 0.260515 0.249858 0.228310 0.255922 0.257857 0.249635 0.264114 0.245806 0.228575 0.258392 0.225777 0.260534 0.266592 0.271662 0.202786 0.245311 0.239895 0.243191 0.229394 0.242892 0.244762 0.248507 1.00000 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 N N C C C C C C C C C C C C C C C C C C C C C -0.118831 -0.270123 0.242147 0.252234 0.235219 0.189955 -0.024772 0.047503 0.045189 0.028783 0.037268 0.401440 0.395147 -0.105025 -0.113790 -0.164449 -0.163482 0.027918 0.035833 -0.009009 0.034825 -0.010309 0.006331 1.00000 4.27543520e+00 1.08862465e-01 1.87681455e-01 2.46394919e+02 1.36109112e+00 2.87166091e+02 -1.65217423e+01 -2.29285316e+00 1.86707045e+02 -10.7660 -7.7986 0.0002 0.0003 0.0005 1.4152 16.1435 22.4606 30.9125 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 15.6816 21.8622 30.5361 43.0112 68.5839 76.9572 88.5094 114.9156 119.9528 141.7803 179.7385 187.2310 210.9899 220.6403 221.8629 233.3152 246.8239 266.2792 285.4254 302.0413 316.7639 342.1261 359.0792 362.3409 370.2533 383.9416 402.0540 408.8068 412.5116 422.4753 445.2913 447.7851 459.7461 482.4429 514.8794 562.6988 591.0777 594.4362 613.6701 615.2107 671.4523 694.4250 701.1998 710.6267 734.5052 752.7117 776.5987 786.2465 814.9743 844.4637 850.2381 871.8974 883.0874 889.4107 895.9261 920.3969 926.9879 933.1948 940.4010 949.0378 964.3704 972.5640 977.7147 980.4215 986.8807 992.7626 1001.7629 1018.9279 1021.7684 1030.8421 1065.5400 1075.6697 1084.4804 1103.0318 1105.1648 1112.4343 1135.5568 1146.1406 1162.0717 1176.6117 1176.8575 1178.4130 1183.4608 1184.9355 1193.9123 1199.8427 1229.6570 1244.0183 1297.9591 1309.4032 1315.9468 1323.4298 1327.5630 1331.2204 1342.9557 1351.3005 1363.3515 1375.0156 1379.0389 1384.1117 1402.5473 1406.4426 1415.8098 1425.3767 1438.5583 1440.6444 1448.9513 1454.6863 1460.7319 1464.8960 1469.3934 1473.6015 1479.3973 1483.5993 1485.9749 1488.8975 1490.1366 1491.4257 1493.2613 1502.7612 1509.8006 1582.4207 1590.0744 1602.3536 1614.4064 3000.1356 3004.0671 3005.5481 3013.6401 3020.8973 3038.5511 3043.2973 3050.4792 3052.7936 3088.3927 3091.7177 3093.5792 3096.0342 3100.1296 3102.3092 3108.8723 3117.5154 3120.4282 3123.5863 3125.7017 3126.4447 3135.8986 3140.5759 3147.2910 3147.8533 3148.4100 3156.4037 3158.4327 3163.9942 3174.5578 3177.0588 4.0174 3.4845 4.2632 3.9421 3.8005 3.0329 3.4862 2.1633 3.6650 3.2908 3.4386 1.3274 2.3678 1.2376 1.2863 1.8198 2.7931 1.4435 1.8250 3.0572 4.4685 1.5770 2.0950 2.6523 2.3277 2.6637 3.1338 2.8699 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