Gaussian 09 GINC-KIMIK2030 CBGUSER 000223229 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2407999999998 0 1 AuxInfo=1/0/N:14,15,9,23,24,10,11,7,5,22,20,17,21,8,18,6,19,13,16,12,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.2/rA:56NNN2NCCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s6;s1;s1;s2;s12;s10;s11;s3s13;s12;s13;s4s18;s16;s3s17;s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4186.inp" -scrdir="/scratch/" chk=000223229.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223229 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 14 14 14 14 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24 8 10 11 6 12 32 16 21 19 23 24 6 7 25 26 9 27 8 28 29 30 31 33 34 35 14 36 37 15 38 39 13 17 16 18 40 41 42 43 44 45 20 21 46 19 47 22 22 48 49 50 51 52 53 54 55 56 1.5022 1.502 1.502 1.4902 1.3889 1.0195 1.3914 1.335 1.4501 1.4901 1.4943 1.5418 1.5329 1.1123 1.1061 1.5349 1.1235 1.5387 1.1062 1.1122 1.1115 1.113 1.0956 1.0949 1.0982 1.5298 1.1168 1.1109 1.5297 1.1134 1.1114 1.4556 1.3958 1.4201 1.426 1.096 1.0979 1.0951 1.0947 1.0983 1.0958 1.4371 1.4175 1.0832 1.3807 1.0885 1.4382 1.3665 1.0921 1.0976 1.0909 1.103 1.1033 1.0999 1.102 1.1023 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 8 8 10 6 6 12 16 19 19 23 6 6 6 7 7 25 2 2 2 5 5 9 5 5 5 8 8 28 1 1 1 7 7 30 6 6 6 33 33 34 1 1 1 14 14 36 1 1 1 15 15 38 2 2 13 12 12 16 10 10 10 40 40 41 11 11 11 43 43 44 3 3 13 12 12 21 13 13 19 4 4 18 16 16 22 3 3 17 19 19 20 4 4 4 51 51 52 4 4 4 54 54 55 1 1 1 2 2 2 3 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 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 10 11 11 12 32 32 21 23 24 24 7 25 26 25 26 26 5 9 27 9 27 27 8 28 29 28 29 29 7 30 31 30 31 31 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 13 17 17 16 18 18 40 41 42 41 42 42 43 44 45 44 45 45 13 20 20 21 46 46 19 47 47 18 22 22 22 48 48 17 49 49 20 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.9907 110.8217 111.2287 123.21 115.7567 118.6462 117.6904 114.6018 111.8799 111.1608 112.3006 110.4751 109.4575 109.3251 110.0111 105.0195 108.4281 110.6484 108.1008 110.8048 109.6626 109.148 111.9445 110.2274 109.9922 109.2754 109.4402 105.7701 110.8264 112.6761 107.9947 109.4494 109.2959 106.4504 112.148 111.3899 111.2924 107.5072 106.9088 107.3328 110.1671 107.9097 112.9439 108.9314 110.1952 106.5343 110.0924 108.2333 112.816 108.9251 110.1587 106.4685 119.0416 122.4173 118.4864 117.382 123.579 119.039 111.9431 110.7896 110.8507 106.9079 107.88 108.2972 111.0165 110.8289 112.0497 107.9217 107.8713 106.9574 123.0427 117.4646 119.492 119.388 121.5747 119.0349 120.6811 118.6811 120.6376 124.8543 115.0193 120.0271 120.3939 117.745 121.8592 124.0017 116.4815 119.5168 120.3593 118.5145 121.1144 109.2062 108.2211 115.1748 106.9134 108.8015 108.212 108.7459 109.6465 114.2212 107.2476 108.6579 108.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 32 32 32 6 6 32 32 21 21 16 16 23 23 24 24 19 19 19 24 24 24 19 19 19 23 23 23 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 2 2 2 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 1 1 1 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39 2 2 17 17 2 2 13 13 12 12 18 18 12 12 16 16 3 3 13 13 12 12 46 46 13 13 47 47 4 4 18 18 16 16 48 48 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 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 16 16 21 21 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 7 30 31 7 30 31 14 36 37 14 36 37 15 38 39 15 38 39 5 9 27 5 9 27 13 17 13 17 13 20 17 49 18 22 18 22 51 52 53 51 52 53 54 55 56 54 55 56 2 9 27 2 9 27 2 9 27 8 28 29 8 28 29 8 28 29 33 34 35 33 34 35 33 34 35 1 30 31 1 30 31 1 30 31 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 18 16 18 21 46 21 46 3 20 3 20 19 47 19 47 22 48 22 48 3 49 3 49 4 22 4 22 20 50 20 50 19 50 19 50 69.5418 -53.485 -170.7695 -166.3444 70.6288 -46.6556 -162.6114 -43.8003 73.6891 73.5067 -167.6822 -50.1928 74.5121 -166.5337 -48.9916 -161.51 -42.5557 74.9863 -162.4223 75.8659 -43.6032 35.3934 -86.3185 154.2124 -170.9323 11.801 -9.2322 173.5011 -0.3594 179.3262 0.1333 -179.7897 19.4894 -156.8712 -108.2248 75.4145 52.7863 168.8272 -69.9548 -179.1352 -63.0943 58.1237 -169.6891 -52.7128 68.769 60.7786 177.7549 -60.7633 69.3477 -169.0364 -48.4802 -52.9923 68.6236 -170.8203 -168.1614 -46.5455 74.0106 -161.2713 76.8756 -39.3732 -38.2819 -160.135 83.6162 76.5515 -45.3016 -161.5503 63.9603 -175.4924 -55.753 -56.3421 64.2053 -176.0554 -177.2033 -56.656 63.0834 65.6678 -169.4592 -53.2385 -171.9347 -47.0617 69.1591 -56.5462 68.3268 -175.4525 -72.669 46.5625 166.824 169.1467 -71.6218 48.6397 52.6123 171.8438 -67.8947 170.9701 51.0455 -68.3458 52.4398 -67.4847 173.124 -63.9908 176.0846 56.6933 -176.4899 3.4671 0.885 -179.158 176.1703 -3.2531 -1.1109 179.4657 -0.1508 -179.8302 179.8902 0.2108 179.1494 -1.0215 -0.8943 178.9348 -179.3415 0.1566 0.3557 179.8537 0.6205 -179.4587 -179.9413 -0.0205 -175.1854 1.0053 4.9888 -178.8205 176.1241 -2.6372 -0.4267 -179.188 -0.256 178.4727 -179.733 -1.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18810 LenP2D= 57009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.48D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00163 0.00251 0.00282 0.00304 0.00330 0.00377 0.00400 0.00465 0.00517 0.00567 0.00612 0.00846 0.00970 0.01530 0.01555 0.01676 0.01690 0.01787 0.01852 0.01900 0.01978 0.01994 0.02019 0.02069 0.02072 0.02140 0.02207 0.02240 0.02362 0.02520 0.03465 0.04086 0.04187 0.04505 0.04531 0.04705 0.04754 0.04817 0.05209 0.05400 0.05437 0.05478 0.05486 0.05499 0.05562 0.05567 0.05621 0.05758 0.06154 0.06942 0.06988 0.07128 0.07344 0.08331 0.08575 0.09335 0.09420 0.09462 0.12263 0.12439 0.12891 0.12926 0.13008 0.15387 0.15444 0.15723 0.15878 0.15959 0.15971 0.15974 0.15997 0.16001 0.16004 0.16007 0.16015 0.16028 0.16055 0.16090 0.16101 0.16125 0.16167 0.16191 0.16375 0.16828 0.17617 0.19272 0.19516 0.19846 0.21586 0.22170 0.22373 0.22444 0.22999 0.23396 0.24048 0.24152 0.24672 0.24777 0.25026 0.25295 0.25358 0.27506 0.28607 0.28957 0.29206 0.29254 0.29568 0.29787 0.31285 0.31592 0.31773 0.31962 0.32208 0.32254 0.32353 0.32375 0.32446 0.32484 0.32850 0.33023 0.33044 0.33104 0.33238 0.33282 0.33368 0.33495 0.33514 0.33639 0.33665 0.33804 0.33844 0.33916 0.33945 0.33976 0.34149 0.34200 0.34233 0.34261 0.34433 0.34493 0.34576 0.34612 0.34968 0.35550 0.35710 0.37153 0.37679 0.38586 0.38942 0.40360 0.41569 0.43031 0.44464 0.44640 0.46598 0.47382 0.49078 0.51108 0.52382 0.56146 0.93752 RFO step: Lambda=-1.57211248D-08. 1 2 3 0.00220502 0.00000181 0.00000000 0.00000076 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.81763 2.81527 2.81615 2.79138 2.62419 1.92722 2.63121 2.54838 2.65085 2.76724 2.77429 2.92396 2.91626 2.09753 2.09425 2.93005 2.09659 2.92074 2.09641 2.09301 2.11447 2.09057 2.08985 2.09005 2.08646 2.91129 2.08902 2.11718 2.91164 2.08811 2.11659 2.75961 2.67066 2.73320 2.69849 2.08798 2.08788 2.09048 2.09025 2.08657 2.08832 2.70326 2.68948 2.06535 2.67957 2.06812 2.72871 2.62833 2.06874 2.07403 2.06632 2.09852 2.08166 2.09841 2.08181 2.09629 2.09633 1.95040 1.96067 1.96182 2.18363 2.01912 2.06595 2.02521 2.09004 2.10175 2.09135 1.98871 1.91549 1.88927 1.89609 1.91334 1.85641 1.90443 1.95025 1.87535 1.94728 1.88693 1.89715 1.96410 1.91593 1.90997 1.89409 1.92358 1.85283 1.97315 1.93797 1.88599 1.91176 1.89285 1.85778 1.92716 1.93298 1.93883 1.88727 1.88562 1.89034 1.97479 1.87971 1.94140 1.89351 1.91482 1.85474 1.97201 1.88317 1.94063 1.89134 1.91639 1.85564 2.09889 2.13519 2.04904 2.04639 2.15032 2.08648 1.95749 1.92024 1.92619 1.88053 1.87693 1.90080 1.92791 1.92185 1.95498 1.89708 1.87743 1.88281 2.17061 2.05369 2.05889 2.09690 2.11611 2.07017 2.12496 2.09295 2.06525 2.12567 2.09877 2.05874 2.12894 2.03954 2.11470 2.17813 2.02607 2.07896 2.10831 2.09590 2.07898 1.95016 1.91379 1.95432 1.88085 1.88052 1.88139 1.90696 1.95549 1.95557 1.87963 1.88015 1.88302 1.40114 -0.75569 -2.78699 -2.65824 1.46812 -0.56319 -2.75449 -0.66186 1.36395 1.30551 -2.88505 -0.85924 1.33475 -2.85789 -0.82937 -2.73072 -0.64017 1.38834 -2.75780 1.36369 -0.71592 0.56965 -1.59205 2.61153 -3.08242 0.07212 -0.13123 3.02331 -0.00669 3.13603 -0.00574 -3.13990 0.00601 -3.13700 -3.12656 0.01362 1.03703 3.12124 -1.07441 -2.11353 -0.02933 2.05821 3.13443 -1.06722 1.05218 0.00187 2.08341 -2.08038 1.18591 -2.93382 -0.84862 -0.94463 1.21882 -2.97916 -2.96388 -0.80043 1.28478 -2.98344 1.18832 -0.83858 -0.84225 -2.95368 1.30261 1.17964 -0.93179 -2.95868 1.16921 -3.02400 -0.92250 -0.96817 1.12180 -3.05988 -3.04732 -0.95735 1.14416 1.14593 -2.96606 -0.94520 -3.01338 -0.84218 1.17868 -0.99129 1.17991 -3.08242 -1.10931 0.98353 3.08153 3.08916 -1.10119 0.99682 1.06990 -3.12045 -1.02244 3.11478 1.01926 -1.07592 1.02893 -1.06659 3.12142 -0.99104 -3.08656 1.10145 -3.13066 0.01192 -0.00139 3.14119 3.11921 -0.02742 -0.00979 3.12677 0.01015 -3.13257 -3.13239 0.00807 3.12787 -0.02254 -0.01272 3.12006 3.14106 -0.00204 0.00052 3.14062 0.01429 -3.13494 -3.12240 0.01155 -3.13462 0.00836 0.01566 -3.12455 -3.13978 0.00042 0.00045 3.14065 -0.00485 3.13812 3.13831 -0.00190 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 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0.00004 -0.00018 -0.00006 -0.00018 -0.00016 -0.00026 -0.00024 0.00010 0.00026 0.00018 0.00034 0.00015 0.00011 0.00012 0.00008 -0.00007 0.00004 -0.00018 -0.00007 -0.00001 -0.00001 -0.00016 -0.00016 -0.00011 -0.00010 -0.00011 -0.00010 0.00005 0.00004 0.00009 0.00008 2.81756 2.81520 2.81606 2.79138 2.62419 1.92722 2.63120 2.54839 2.65085 2.76721 2.77429 2.92397 2.91625 2.09752 2.09425 2.93005 2.09660 2.92078 2.09641 2.09302 2.11447 2.09058 2.08984 2.09004 2.08646 2.91129 2.08903 2.11720 2.91164 2.08811 2.11660 2.75960 2.67067 2.73321 2.69849 2.08799 2.08787 2.09048 2.09024 2.08658 2.08832 2.70326 2.68945 2.06534 2.67955 2.06812 2.72870 2.62831 2.06874 2.07403 2.06631 2.09855 2.08166 2.09839 2.08181 2.09629 2.09631 1.95044 1.96082 1.96192 2.18362 2.01915 2.06597 2.02521 2.09001 2.10177 2.09138 1.98872 1.91548 1.88928 1.89609 1.91332 1.85642 1.90444 1.95021 1.87541 1.94728 1.88690 1.89713 1.96408 1.91591 1.91002 1.89410 1.92354 1.85284 1.97312 1.93798 1.88606 1.91172 1.89288 1.85775 1.92715 1.93296 1.93882 1.88729 1.88564 1.89035 1.97486 1.87971 1.94144 1.89347 1.91476 1.85471 1.97202 1.88317 1.94068 1.89135 1.91634 1.85561 2.09893 2.13515 2.04904 2.04638 2.15034 2.08646 1.95755 1.92020 1.92615 1.88053 1.87693 1.90080 1.92789 1.92186 1.95498 1.89709 1.87744 1.88281 2.17061 2.05367 2.05890 2.09691 2.11609 2.07018 2.12495 2.09297 2.06523 2.12563 2.09878 2.05877 2.12894 2.03953 2.11472 2.17813 2.02606 2.07897 2.10829 2.09591 2.07898 1.95024 1.91379 1.95426 1.88090 1.88051 1.88133 1.90692 1.95553 1.95555 1.87964 1.88014 1.88304 1.40118 -0.75556 -2.78688 -2.65792 1.46852 -0.56280 -2.75458 -0.66195 1.36385 1.30512 -2.88544 -0.85963 1.33450 -2.85811 -0.82960 -2.73073 -0.64016 1.38835 -2.75829 1.36321 -0.71640 0.56895 -1.59274 2.61084 -3.08166 0.07278 -0.13026 3.02418 -0.00674 3.13596 -0.00556 -3.13982 0.00621 -3.13680 -3.12744 0.01273 1.03732 3.12164 -1.07413 -2.11217 -0.02785 2.05956 3.13455 -1.06708 1.05236 0.00091 2.08246 -2.08128 1.18645 -2.93331 -0.84814 -0.94410 1.21933 -2.97868 -2.96337 -0.79994 1.28523 -2.98288 1.18889 -0.83804 -0.84169 -2.95310 1.30315 1.18021 -0.93120 -2.95814 1.16928 -3.02393 -0.92244 -0.96810 1.12188 -3.05982 -3.04721 -0.95723 1.14426 1.14662 -2.96542 -0.94460 -3.01271 -0.84157 1.17926 -0.99062 1.18053 -3.08184 -1.10972 0.98314 3.08111 3.08873 -1.10160 0.99637 1.06955 -3.12078 -1.02281 3.11479 1.01926 -1.07592 1.02892 -1.06660 3.12141 -0.99100 -3.08652 1.10149 -3.13048 0.01218 -0.00111 3.14155 3.11913 -0.02738 -0.00996 3.12671 0.00997 -3.13274 -3.13265 0.00783 3.12797 -0.02228 -0.01253 3.12040 3.14120 -0.00193 0.00065 3.14070 0.01423 -3.13491 -3.12257 0.01148 -3.13462 0.00836 0.01550 -3.12471 -3.13989 0.00033 0.00034 3.14055 -0.00479 3.13817 3.13840 -0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.012506 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.605227e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24 8 10 11 6 12 32 16 21 19 23 24 6 7 25 26 9 27 8 28 29 30 31 33 34 35 14 36 37 15 38 39 13 17 16 18 40 41 42 43 44 45 20 21 46 19 47 22 22 48 49 50 51 52 53 54 55 56 1.491 1.4898 1.4902 1.4771 1.3887 1.0198 1.3924 1.3485 1.4028 1.4644 1.4681 1.5473 1.5432 1.11 1.1082 1.5505 1.1095 1.5456 1.1094 1.1076 1.1189 1.1063 1.1059 1.106 1.1041 1.5406 1.1055 1.1204 1.5408 1.105 1.12 1.4603 1.4133 1.4463 1.428 1.1049 1.1049 1.1062 1.1061 1.1042 1.1051 1.4305 1.4232 1.0929 1.418 1.0944 1.444 1.3909 1.0947 1.0975 1.0934 1.1105 1.1016 1.1104 1.1016 1.1093 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 8 8 10 6 6 12 16 19 19 23 6 6 6 7 7 25 2 2 2 5 5 9 5 5 5 8 8 28 1 1 1 7 7 30 6 6 6 33 33 34 1 1 1 14 14 36 1 1 1 15 15 38 2 2 13 12 12 16 10 10 10 40 40 41 11 11 11 43 43 44 3 3 13 12 12 21 13 13 19 4 4 18 16 16 22 3 3 17 19 19 20 4 4 4 51 51 52 4 4 4 54 54 55 1 1 1 2 2 2 3 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 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 10 11 11 12 32 32 21 23 24 24 7 25 26 25 26 26 5 9 27 9 27 27 8 28 29 28 29 29 7 30 31 30 31 31 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 13 17 17 16 18 18 40 41 42 41 42 42 43 44 45 44 45 45 13 20 20 21 46 46 19 47 47 18 22 22 22 48 48 17 49 49 20 50 50 51 52 53 52 53 53 54 55 56 55 56 56 111.7499 112.3383 112.4041 125.1127 115.687 118.3704 116.0358 119.7507 120.4215 119.8258 113.9448 109.7494 108.2474 108.638 109.6265 106.3642 109.1156 111.7409 107.4496 111.5707 108.1131 108.6985 112.5347 109.7744 109.433 108.5232 110.2128 106.1591 113.053 111.0377 108.0595 109.5359 108.4523 106.443 110.4182 110.7516 111.0869 108.1325 108.0382 108.3087 113.1473 107.6992 111.2339 108.4899 109.7113 106.2685 112.9876 107.8975 111.1898 108.3658 109.8013 106.3202 120.2576 122.3372 117.4013 117.2494 123.2043 119.5463 112.1558 110.0217 110.3625 107.7462 107.5402 108.9076 110.4608 110.114 112.0124 108.695 107.5688 107.8771 124.3667 117.6676 117.9657 120.1432 121.2442 118.6119 121.751 119.9171 118.3301 121.7918 120.2508 117.9574 121.9791 116.8573 121.1635 124.7979 116.0852 119.1156 120.797 120.0861 119.1168 111.7358 109.6518 111.9744 107.765 107.7456 107.7959 109.2605 112.0415 112.0462 107.6949 107.7248 107.8891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 32 32 32 6 6 32 32 21 21 16 16 23 23 24 24 19 19 19 24 24 24 19 19 19 23 23 23 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 2 2 2 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 1 1 1 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39 2 2 17 17 2 2 13 13 12 12 18 18 12 12 16 16 3 3 13 13 12 12 46 46 13 13 47 47 4 4 18 18 16 16 48 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 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 16 16 21 21 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 7 30 31 7 30 31 14 36 37 14 36 37 15 38 39 15 38 39 5 9 27 5 9 27 13 17 13 17 13 20 17 49 18 22 18 22 51 52 53 51 52 53 54 55 56 54 55 56 2 9 27 2 9 27 2 9 27 8 28 29 8 28 29 8 28 29 33 34 35 33 34 35 33 34 35 1 30 31 1 30 31 1 30 31 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 18 16 18 21 46 21 46 3 20 3 20 19 47 19 47 22 48 22 48 3 49 3 49 4 22 4 22 20 50 20 50 19 50 19 80.2792 -43.2977 -159.6829 -152.3062 84.1169 -32.2682 -157.8205 -37.9217 78.1486 74.8002 -165.3009 -49.2306 76.4755 -163.7448 -47.5195 -156.4589 -36.6793 79.5461 -158.0103 78.1334 -41.0191 32.6385 -91.2178 149.6296 -176.6096 4.1323 -7.519 173.2229 -0.3835 179.6814 -0.3289 -179.9029 0.3442 -179.7369 -179.1387 0.7801 59.4175 178.8337 -61.5593 -121.0965 -1.6803 117.9267 179.5894 -61.147 60.2856 0.1069 119.3704 -119.1969 67.9474 -168.0957 -48.6222 -54.1236 69.8333 -170.6931 -169.8179 -45.8611 73.6125 -170.9386 68.0857 -48.047 -48.2574 -169.2332 74.6342 67.5883 -53.3874 -169.5201 66.9909 -173.2625 -52.8551 -55.4722 64.2745 -175.3181 -174.5986 -54.8519 65.5555 65.6567 -169.943 -54.1561 -172.6538 -48.2535 67.5333 -56.7966 67.6037 -176.6094 -63.5589 56.352 176.5587 176.9958 -63.0934 57.1134 61.3008 -178.7884 -58.5816 178.4637 58.3992 -61.6456 58.9535 -61.111 178.8442 -56.7825 -176.847 63.1082 -179.3737 0.6828 -0.0798 179.9767 178.7174 -1.571 -0.5607 179.1508 0.5818 -179.4833 -179.4726 0.4623 179.2136 -1.2915 -0.7286 178.7664 179.9693 -0.1167 0.0299 179.944 0.8189 -179.619 -178.9001 0.6619 -179.6003 0.4791 0.897 -179.0236 -179.8959 0.0243 0.026 179.9462 -0.2777 179.8013 179.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:14,15,9,23,24,10,11,7,5,22,20,17,21,8,18,6,19,13,16,12,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.2/rA:56NNN2NCCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s6;s1;s1;s2;s12;s10;s11;s3s13;s12;s13;s4s18;s16;s3s17;s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2786622 0.1528666 0.1089986 -9.94351 -9.93241 -9.92040 -9.92000 -9.91991 -9.91804 -9.91699 -9.91532 -9.91376 -9.90815 -9.89904 -9.89442 -9.89411 -9.89243 -9.89099 -9.88696 -9.88694 -9.88361 -9.88252 -0.86457 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 55 H 1S 2S 56 H 1S 2S 1 -6.2320 1.9065 0.2510 6.5219 -156.9833 -134.2184 -150.4339 9.3880 1.5735 -2.2170 -9.7715 12.9935 -3.2220 9.3880 1.5735 -2.2170 -8.0218 -35.7001 -5.1713 14.0685 30.8275 -14.0140 12.8578 -10.0283 -8.9473 -12.3572 -8540.9639 -4206.4023 -892.4467 154.8625 -58.0721 1.4697 -55.9189 -78.9997 -79.3076 -2161.8895 -1634.5353 -913.1515 -89.5060 -70.2680 -14.8763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:14,15,9,23,24,10,11,7,5,22,20,17,21,8,18,6,19,13,16,12,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.2/rA:56NNN2NCCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s6;s1;s1;s2;s12;s10;s11;s3s13;s12;s13;s4s18;s16;s3s17;s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2754719 0.1381753 0.0996095 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= 299 299 299 299 299 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18498 LenP2D= 55688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -998.473173749339 -998.631244084313 -0.158070334974 -998.898527965044 -0.267283880731 -998.888840134872 0.009687830172 -998.933738792229 -0.044898657356 -998.936132552462 -0.002393760234 -998.936204687453 -0.000072134990 -998.936228887346 -0.000024199893 -998.936402027916 -0.000173140570 -998.936412624304 -0.000010596387 -998.936407409535 0.000005214769 -998.936414318811 -0.000006909276 -998.936414458039 -0.000000139228 -998.936414460977 -0.000000002939 -998.936414461156 -0.000000000179 -998.936414461242 -0.000000000086 -998.936414461256 -0.000000000015 -998.936414461 17 9.941627223801e+02 -6.540674834588e+03 2.437210697488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45185985e+00 7.50076104e-01 9.87582658e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 7 7 7 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 1 -0.005412298 0.002800562 -0.015882332 -0.002266495 -0.010290828 -0.000535291 0.015016549 0.007099399 -0.002025319 -0.019378063 -0.005159437 -0.007806956 0.000403305 -0.001005318 0.000318677 0.001324607 0.004200375 -0.000048392 -0.001353738 0.001277810 -0.004506405 -0.000229954 -0.000520284 0.006000387 0.006049050 -0.005668446 0.002153747 0.004998359 -0.009352114 0.006792290 0.009177286 0.001538213 0.008027909 -0.010575983 0.015495834 0.001795935 -0.006923041 -0.002755731 0.001444545 0.001062667 0.002538010 -0.000994413 -0.001795320 0.000538377 0.002808503 0.014156403 -0.008773224 -0.004735049 0.005282466 -0.007155768 -0.002244866 -0.009415552 -0.012061647 0.000737910 0.016342375 0.020813234 0.006841130 0.003571914 -0.017440730 -0.006585083 -0.003961636 -0.005468133 0.000120461 -0.007004814 0.013650147 0.001656565 0.013257124 0.003128387 0.006466586 0.014278232 0.005602931 0.009571756 0.003158407 -0.000158650 -0.001974991 0.000485235 -0.002503776 -0.000574647 -0.002886005 0.007668421 0.005519739 -0.000817054 -0.001322651 -0.000463146 -0.002323546 -0.003962414 0.002479836 -0.001061614 0.003474175 -0.003918376 0.004219514 0.001475821 -0.001887932 -0.001441651 -0.000384549 0.000275549 -0.002625199 0.006176151 0.002894458 -0.004968912 -0.005651038 -0.000361927 0.004508083 -0.001349668 -0.000095526 -0.005822627 0.006348312 0.002649797 -0.003371878 0.000754863 -0.003189192 -0.000764519 -0.005633206 -0.000981090 -0.000589304 -0.001033421 -0.004691521 -0.002778292 0.005068088 0.000515659 0.000986604 -0.003978379 0.003096981 0.005202571 0.003706337 -0.003563185 -0.006383996 0.003787869 0.001088291 0.003792319 0.001113792 0.002249372 -0.003630467 -0.004380666 -0.001558412 -0.003117930 -0.005254970 -0.000133227 -0.003177664 0.004992524 0.002417555 0.000923946 -0.001974117 -0.000103005 0.000009267 -0.000013552 -0.000005872 0.001350238 0.002409823 0.001471951 0.000080678 -0.001291558 -0.000665338 -0.000627965 0.001783824 -0.000859643 -0.006052037 -0.000735831 -0.005283195 -0.000966416 0.002277249 0.000342026 -0.000034753 -0.000882115 -0.000460574 -0.007878475 -0.003558305 -0.003602714 0.020813234 0.005765159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.952023242607 -998.952028159587 -0.000004916980 -998.952028083941 0.000000075646 -998.952028195311 -0.000000111370 -998.952028195663 -0.000000000352 -998.952028197696 -0.000000002033 -998.952028197796 -0.000000000100 -998.952028198 7 9.936954540354e+02 -6.458268261814e+03 2.396399355137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.019400 -14.008867 -13.987910 -13.959906 -9.943160 -9.939503 -9.939204 -9.930349 -9.929801 -9.921221 -9.919996 -9.918419 -9.911810 -9.906057 -9.904594 -9.893574 -9.893339 -9.892267 -9.891256 -9.889953 -9.887876 -9.885461 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|55 H 1S|2S|56 H 1S|2S 1.15943 0.83087 0.83041 0.77105 0.98316 0.89871 1.11585 0.15110 0.06452 0.31030 1.15908 0.83118 0.81093 0.75811 0.96503 0.97276 1.18450 0.12315 0.17699 0.46007 1.15977 0.83029 0.88656 0.76074 1.12770 0.91698 0.87443 0.26774 -0.07995 0.29219 1.15905 0.83125 0.80451 0.70487 0.94126 0.94271 1.21663 0.05602 0.08611 0.41760 1.17429 0.81415 0.72174 0.64781 0.86623 0.91413 0.88129 0.11291 0.18398 0.11828 1.17437 0.81414 0.73114 0.56039 0.83052 0.84115 0.91069 0.02849 0.05706 0.06078 1.17429 0.81418 0.72412 0.62042 0.88656 0.89967 0.87217 0.11146 0.17574 0.11336 1.17436 0.81418 0.73044 0.64829 0.90550 0.81886 0.89705 0.14126 0.06941 0.16989 1.17425 0.81427 0.72470 0.69806 0.92874 0.90683 0.87084 0.24271 0.20919 0.14607 1.17435 0.81425 0.73304 0.61875 0.90171 0.85123 0.86878 0.14942 0.06974 0.14055 1.17436 0.81425 0.73415 0.61324 0.81120 0.91472 0.89517 0.07664 0.15821 0.11916 1.17439 0.81396 0.76583 0.29704 0.83803 0.94899 0.78399 -0.05508 -0.11457 0.18083 1.17429 0.81375 0.74430 0.49143 0.90651 0.90511 0.80952 -0.19695 -0.17005 0.19460 1.17426 0.81432 0.72676 0.68155 0.90993 0.89268 0.90088 0.21579 0.17241 0.18697 1.17426 0.81434 0.72718 0.67745 0.91549 0.90515 0.88285 0.21289 0.19895 0.16575 1.17435 0.81385 0.75932 0.41183 0.90497 0.88178 0.80161 0.08335 0.03645 0.21839 1.17426 0.81412 0.74092 0.52656 0.91423 0.90761 0.83162 0.06184 0.10158 0.27503 1.17423 0.81399 0.73429 0.57496 0.90923 0.90295 0.84118 0.17124 0.09525 0.31096 1.17440 0.81400 0.76244 0.33769 0.92895 0.84023 0.79903 -0.14918 -0.07851 0.17279 1.17440 0.81396 0.75442 0.55857 0.93577 0.91773 0.75403 0.17111 0.03618 0.22442 1.17441 0.81411 0.76440 0.51036 0.89314 0.92315 0.76828 0.18539 0.13955 0.23170 1.17433 0.81407 0.74700 0.55044 0.89427 0.93771 0.79948 0.08878 0.09346 0.26732 1.17425 0.81437 0.73194 0.71481 0.80266 0.94475 0.93909 0.09863 0.22888 0.21031 1.17426 0.81439 0.73323 0.70325 0.88567 0.84768 0.95134 0.16079 0.15452 0.21889 0.50874 0.27142 0.51331 0.29227 0.51723 0.28579 0.51301 0.28670 0.51342 0.27033 0.51333 0.28654 0.51729 0.29030 0.50016 0.20641 0.50990 0.27995 0.51022 0.27840 0.51032 0.24503 0.51786 0.26959 0.51206 0.30168 0.51834 0.28084 0.51272 0.29929 0.51249 0.27633 0.51033 0.27697 0.50936 0.28383 0.50942 0.28218 0.50918 0.26829 0.51244 0.27980 0.51700 0.26141 0.52183 0.27840 0.51280 0.23451 0.51844 0.25664 0.51820 0.24239 0.51086 0.25994 0.51347 0.26929 0.51211 0.24852 0.51359 0.27194 0.51126 0.25548 0.51122 0.25545 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 55 56 N N N N 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 H -0.115404 -0.441794 -0.036441 -0.160007 -0.434802 -0.008714 -0.391977 -0.369237 -0.715663 -0.321814 -0.311093 0.366608 0.327485 -0.675550 -0.674316 -0.085900 -0.347776 -0.528280 0.398162 -0.340617 -0.404503 -0.366865 -0.659680 -0.644009 0.219838 0.194419 0.196977 0.200294 0.216244 0.200130 0.192406 0.293431 0.210148 0.211386 0.244652 0.212559 0.186254 0.200814 0.187987 0.211183 0.212698 0.206809 0.208397 0.222528 0.207764 0.221596 0.199775 0.252688 0.224922 0.239403 0.229207 0.217247 0.239365 0.214468 0.233260 0.233337 0.00000 -2.27449345e+00 1.59061330e+00 3.71047187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7812 4.0429 0.9431 7.1174 -153.6045 -128.3077 -151.9508 17.5872 4.2592 1.0285 -8.9835 16.3133 -7.3298 17.5872 4.2592 1.0285 -9.5246 14.2835 -3.3758 37.0644 67.9239 0.5195 12.5624 -5.3181 8.6756 -1.8015 -9532.8013 -4208.7458 -804.6076 249.7703 -18.2819 106.0323 56.1529 -49.5975 -15.9994 -2289.6319 -1791.9248 -931.4413 -18.9979 -1.7970 -16.1507 0 -998.9520282 9.525E-9 6.591E-6 -6.6790264,12.1285534,-5.4495269,13.0756206,3.1666451,0.7646314 C01 [X(C20H32N4)] -2.2744935 1.5906133 0.3710472 @ -0.000004275 0.000006693 -0.000006153 0.000003539 -0.000000417 0.000005768 -0.000007213 -0.000005547 -0.000001474 0.000021316 0.000011683 -0.000015690 -0.000002717 0.000006891 -0.000006438 0.000000192 -0.000005756 0.000006589 0.000001901 -0.000001114 0.000008237 -0.000002145 0.000001019 0.000006010 -0.000004123 0.000005559 -0.000002840 -0.000001692 -0.000004759 0.000011131 0.000011440 -0.000000531 0.000000043 -0.000000883 0.000008202 -0.000007314 0.000004980 -0.000013120 -0.000001032 -0.000000163 0.000002267 -0.000004098 -0.000000902 0.000003047 -0.000002779 -0.000010789 0.000003005 0.000006427 0.000001899 -0.000005751 -0.000000597 0.000000005 0.000028626 0.000003400 0.000001931 -0.000034247 -0.000015411 0.000002958 0.000008545 -0.000000279 -0.000000831 0.000001523 0.000002883 -0.000007205 -0.000008330 0.000007713 -0.000023813 -0.000003171 0.000009713 0.000017785 -0.000005260 -0.000001766 -0.000003443 -0.000000651 0.000000805 -0.000003000 0.000001597 0.000000990 -0.000001136 -0.000002990 -0.000003599 -0.000001802 0.000002896 0.000000973 0.000001537 -0.000001486 -0.000005979 0.000000588 0.000000195 0.000000208 -0.000003230 0.000001436 0.000000739 -0.000001163 0.000001122 -0.000004266 -0.000000745 -0.000001481 -0.000002063 -0.000000619 0.000002545 -0.000000376 -0.000004700 -0.000000242 -0.000000468 0.000003720 0.000004090 -0.000002373 0.000000559 0.000005677 -0.000003089 -0.000001194 0.000004279 0.000000213 -0.000003602 0.000002214 0.000000022 0.000006694 0.000005322 -0.000002021 -0.000004268 -0.000000998 -0.000000667 0.000000871 -0.000001337 0.000000315 0.000003746 0.000003752 -0.000001861 -0.000000362 0.000001491 -0.000000704 -0.000001357 0.000004432 0.000001122 -0.000001307 0.000002063 -0.000000507 0.000004628 -0.000010338 0.000006661 -0.000000885 -0.000004480 0.000002103 -0.000003650 -0.000003530 0.000001823 0.000001309 -0.000007302 -0.000003894 0.000001176 -0.000001851 0.000004175 0.000004194 -0.000000568 -0.000010392 0.000017742 0.000000444 0.000008890 -0.000000379 -0.000001927 0.000005551 -0.000007298 -0.000000238 -0.000003749 -0.000003820 -0.000003192 0.000009374 296.2407999999998 AuxInfo=1/0/N:14,15,9,23,24,10,11,7,5,22,20,17,21,8,18,6,19,13,16,12,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.2/rA:56NNN2NCCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s6;s1;s1;s2;s12;s10;s11;s3s13;s12;s13;s4s18;s16;s3s17;s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000223229 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H32N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2407999999998 0 1 AuxInfo=1/0/N:14,15,9,23,24,10,11,7,5,22,20,17,21,8,18,6,19,13,16,12,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.2/rA:56NNN2NCCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s6;s1;s1;s2;s12;s10;s11;s3s13;s12;s13;s4s18;s16;s3s17;s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25026.inp" -scrdir="/scratch/" chk=000223229-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 000223229 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 14 14 14 14 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000024 0.100828 0.023127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.597883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.2214157986 304 704 304 90 90 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 56 56 56 1.00e+00 60 F C20H32N4 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 0 0 296.2407999999998 AuxInfo=1/0/N:14,15,9,23,24,10,11,7,5,22,20,17,21,8,18,6,19,13,16,12,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.2/rA:56NNN2NCCCCCCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s6;s1;s1;s2;s12;s10;s11;s3s13;s12;s13;s4s18;s16;s3s17;s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2754719 0.1381753 0.0996095 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= 21736 NPrTT= 108480 LenC2= 18498 LenP2D= 55688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -998.497685622878 -998.647662403732 -0.149976780855 -998.906657311221 -0.258994907489 -998.893647195094 0.013010116128 -998.948543484648 -0.054896289555 -998.951587086802 -0.003043602153 -998.951720994952 -0.000133908150 -998.951798533041 -0.000077538089 -998.951805072305 -0.000006539265 -998.952058024552 -0.000252952246 -998.952067995837 -0.000009971286 -998.952066515118 0.000001480719 -998.952068348743 -0.000001833625 -998.952068366429 -0.000000017686 -998.952068367990 -0.000000001561 -998.952068368167 -0.000000000177 -998.952068368194 -0.000000000027 -998.952068368211 -0.000000000017 -998.952068368 18 9.936952127830e+02 -6.458267828829e+03 2.396399131879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 7.21D+02 1.66D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.44D+02 2.81D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.01D+00 7.93D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.86D-04 1.46D-03. 78 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 3.60D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.25D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.66D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 757 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.887 14.449 322.441 -21.833 12.460 167.049 522.118 20.592 611.731 -57.915 46.276 278.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9870.200S Sun Dec 3 19:16:58 2017 -14.01940 -14.00887 -13.98792 -13.95991 -9.94316 -9.93950 -9.93921 -9.93035 -9.92980 -9.92122 -9.92000 -9.91842 -9.91181 -9.90606 -9.90460 -9.89357 -9.89334 -9.89227 -9.89126 -9.88995 -9.88788 -9.88546 -9.88391 -9.88270 -0.86464 -0.85703 -0.83521 -0.82787 -0.74913 -0.72973 -0.69730 -0.68932 -0.67537 -0.67057 -0.66553 -0.65057 -0.64816 -0.60586 -0.59987 -0.56765 -0.56284 -0.54780 -0.54406 -0.53255 -0.51483 -0.50000 -0.48297 -0.46678 -0.45374 -0.43563 -0.43003 -0.42730 -0.42108 -0.41362 -0.40465 -0.40121 -0.39132 -0.38998 -0.38490 -0.37820 -0.37457 -0.36625 -0.36611 -0.36394 -0.36112 -0.35453 -0.35200 -0.34613 -0.34146 -0.34102 -0.33380 -0.32959 -0.32432 -0.31427 -0.31352 -0.30765 -0.30537 -0.29895 -0.29253 -0.29187 -0.28734 -0.28376 -0.28155 -0.27211 -0.23223 -0.20924 -0.17729 -0.17531 -0.16376 -0.14770 -0.04969 -0.01908 0.01278 0.03478 0.06436 0.06628 0.07421 0.07765 0.08242 0.08718 0.08912 0.09259 0.10587 0.11031 0.11240 0.11623 0.11856 0.12118 0.12528 0.12940 0.13148 0.13818 0.13940 0.14377 0.14599 0.14913 0.15446 0.15591 0.15813 0.16151 0.16363 0.16787 0.17024 0.17306 0.17470 0.18090 0.18403 0.18561 0.18651 0.18967 0.19688 0.19991 0.20398 0.20569 0.20965 0.21288 0.21754 0.22272 0.22858 0.23452 0.23642 0.24057 0.25211 0.25286 0.25753 0.26245 0.26824 0.26986 0.27185 0.28760 0.28959 0.29564 0.30173 0.30225 0.30743 0.31649 0.32218 0.32680 0.32885 0.32975 0.33418 0.33852 0.34092 0.34672 0.34822 0.35123 0.35659 0.36946 0.37338 0.37690 0.38302 0.38514 0.39032 0.39330 0.39789 0.40570 0.40920 0.41065 0.41765 0.42395 0.42870 0.43158 0.43632 0.44056 0.44269 0.44951 0.45660 0.45772 0.46266 0.47163 0.47483 0.48508 0.49194 0.49856 0.50031 0.51037 0.51719 0.53269 0.53996 0.54538 0.54943 0.57908 0.58343 0.60006 0.62264 0.64168 0.65317 0.66309 0.67652 0.68561 0.69431 0.70344 0.70491 0.71757 0.72388 0.74641 0.76549 0.79295 0.81412 0.82513 0.83174 0.84865 0.85655 0.86703 0.88801 0.90128 0.91061 0.91470 0.92361 0.93167 0.95091 0.95767 0.97106 0.97596 0.98749 0.99925 1.00083 1.01302 1.02932 1.03872 1.04142 1.04560 1.05044 1.06400 1.07047 1.07851 1.08373 1.09117 1.10124 1.10295 1.11520 1.11854 1.12953 1.13281 1.14588 1.15064 1.15933 1.17260 1.17550 1.18564 1.20452 1.21975 1.23280 1.23729 1.25479 1.26091 1.28453 1.29952 1.31986 1.34281 1.36978 1.38897 1.39968 1.41776 1.46326 1.47960 1.52036 1.52522 1.57721 1.60028 22.30449 22.48675 22.51712 22.52319 22.52970 22.55541 22.57516 22.58285 22.59485 22.61400 22.63203 22.64211 22.64407 22.66315 22.66918 22.69307 22.69896 22.74676 22.77341 22.81704 31.54162 31.55246 31.56662 31.59603 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 55 56 N N N N 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 H -0.115480 -0.441877 -0.036382 -0.159947 -0.434771 -0.008692 -0.392138 -0.369190 -0.715654 -0.321768 -0.311003 0.366655 0.327482 -0.675598 -0.674347 -0.085970 -0.347803 -0.528235 0.398237 -0.340636 -0.404539 -0.366925 -0.659701 -0.644094 0.219855 0.194422 0.196963 0.200317 0.216282 0.200128 0.192414 0.293452 0.210145 0.211380 0.244652 0.212562 0.186254 0.200794 0.187986 0.211190 0.212709 0.206815 0.208396 0.222532 0.207770 0.221616 0.199787 0.252689 0.224920 0.239420 0.229206 0.217254 0.239355 0.214485 0.233277 0.233353 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 N N N N C C C C C C C C C C C C C C C C C C C C -0.115480 -0.148424 -0.036382 -0.159947 -0.020494 0.188271 0.024460 0.023353 -0.049478 0.077047 0.077777 0.366655 0.327482 -0.044884 -0.035650 -0.085970 -0.126187 -0.328448 0.398237 -0.087947 -0.179619 -0.127505 0.026113 0.037020 0.00000 -2.20360583e+00 1.68164157e+00 3.96999107e-01 2.98887091e+02 1.44487712e+01 3.22440726e+02 -2.18328771e+01 1.24596065e+01 1.67049295e+02 -4.6991 0.0004 0.0005 0.0007 6.4035 7.8949 10.2866 22.6852 36.3340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1148 22.5942 36.2919 41.8302 51.1921 57.1704 69.7757 79.6152 83.7874 96.7202 105.9479 134.4756 149.4148 159.0688 181.2520 190.1497 195.3001 214.0347 225.3062 228.5726 232.1668 238.8752 276.6299 289.1025 296.3947 310.9481 326.8708 343.9342 352.7764 360.2011 402.9618 430.7083 436.1102 439.2197 461.3024 481.6907 497.9281 517.8206 530.9173 538.7593 541.9641 583.9133 628.2631 679.7381 680.8159 699.2863 749.7120 753.6444 778.0614 793.1821 796.8126 812.6348 817.9648 829.6757 833.5799 852.0760 858.0253 890.7507 913.8738 925.5358 931.4132 952.5728 969.0090 969.6961 995.2147 1022.0854 1047.7907 1055.7569 1058.0935 1071.8179 1083.4444 1086.8910 1088.7778 1095.1826 1109.7437 1109.9174 1113.0324 1122.1162 1144.0432 1148.9941 1171.6502 1186.4389 1196.7592 1211.9592 1234.7571 1252.4139 1259.0996 1272.7738 1277.5147 1281.9619 1291.4561 1295.3048 1309.1451 1328.9393 1339.1740 1341.8116 1349.4861 1355.8341 1359.1288 1364.2520 1375.5294 1375.6732 1383.9647 1385.2639 1385.4031 1400.5984 1427.3990 1434.1757 1447.3186 1457.7456 1459.6297 1462.0291 1462.9225 1463.8871 1469.0337 1472.3198 1475.1577 1475.9946 1477.3342 1478.4439 1483.3795 1486.6931 1492.3294 1496.2387 1499.5996 1513.2325 1529.8574 1559.4890 1576.5846 1637.8048 2849.9691 2855.4275 2869.7767 2928.7229 2942.6635 2965.1844 2973.7845 2976.7521 2979.3193 2979.5323 2982.3680 2988.8748 3003.3794 3013.0351 3027.0712 3032.0637 3033.4681 3045.2956 3073.6835 3074.5335 3076.2636 3082.3935 3084.3978 3088.8250 3090.6557 3101.0331 3110.0264 3139.0020 3147.5411 3165.2066 3171.0268 3559.9353 3.4483 3.8550 4.2001 3.4037 3.3173 2.9012 3.6593 3.1263 1.9954 2.2978 2.2592 2.0788 1.9743 2.7420 2.2737 2.2074 1.5071 1.3030 1.2655 1.3133 2.2368 2.4359 2.2945 1.9105 2.0284 2.1906 3.4792 3.7135 1.8810 2.4788 2.9171 2.8756 2.9344 2.4744 2.5500 3.0178 3.1633 4.7889 3.1518 4.2196 3.4727 3.3101 5.2178 3.5738 5.0856 2.2535 4.2462 1.7971 1.4285 1.1808 1.2210 1.3719 2.7131 2.2073 2.1154 3.2210 3.5019 2.6015 2.0055 1.7557 1.3922 1.9659 2.2606 1.3884 1.7701 2.8240 2.2098 1.8762 1.6120 1.9013 2.1696 2.2615 2.1877 2.2444 1.5595 1.5651 1.2706 1.9233 1.4118 1.9448 1.6461 2.2399 2.1749 1.7316 1.8305 1.4264 2.7181 1.9420 1.1874 1.1648 1.2153 1.2165 1.8814 1.5365 1.9091 1.4662 3.4358 1.4989 1.3824 1.3243 2.2037 1.4206 1.2332 1.2302 1.2297 4.7001 1.5110 1.6690 1.8534 1.2691 1.0694 1.0618 1.0956 1.0407 1.0813 1.0760 1.0468 1.1128 1.0776 1.0883 1.1247 1.0770 1.0874 1.1630 1.6957 1.2157 3.7739 4.0874 6.3991 5.9344 1.0723 1.0719 1.0708 1.0375 1.0390 1.0662 1.0695 1.0422 1.0387 1.0600 1.0358 1.0987 1.1015 1.0956 1.0917 1.0879 1.0880 1.0997 1.0997 1.0986 1.0981 1.0999 1.0999 1.1003 1.0956 1.0935 1.0893 1.0881 1.0868 1.0930 1.0965 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5.8542 5.8604 5.8937 5.8926 5.8985 6.0088 6.1215 6.1184 6.1227 6.1574 6.1651 6.1851 6.1658 6.1956 6.2078 6.3170 6.3435 6.4516 6.4960 8.0313 0.3417 1.1022 0.2043 0.0818 0.1556 0.9286 0.4671 0.5592 0.0922 1.4738 4.6137 0.5693 0.5098 0.3200 0.1700 0.3872 1.5100 0.2797 0.7364 1.0069 0.7276 1.8983 0.8361 8.5284 1.4414 2.9160 0.6762 1.7331 38.6203 19.0135 18.0957 5.4137 9.9341 25.2767 5.6357 2.0131 2.7911 1.8284 1.9110 4.6952 9.5933 6.3330 1.3706 2.0690 1.8952 9.0903 10.9634 4.1984 6.2403 7.5736 1.4168 9.5396 59.5325 26.1451 22.8304 13.1591 3.5368 6.8079 0.9967 0.9409 0.8615 4.2474 21.2090 2.9333 11.2072 3.4667 10.2830 22.3043 12.3378 17.0051 1.3508 14.8146 15.7998 13.6926 15.5600 14.0072 0.2481 3.9349 0.8149 44.8859 29.3329 1.1709 26.9520 20.9769 8.9267 22.0301 13.6194 23.7517 4.5488 5.9657 14.5155 7.9257 25.4848 8.6754 60.1255 34.6189 53.0078 10.5662 9.0169 2.6386 8.7682 2.5771 20.3660 35.7766 4.0663 31.8185 5.5580 10.5041 32.5526 37.4498 5.5365 14.2787 1.4114 0.5059 2.6672 2.7057 21.2279 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