Gaussian 09 GINC-KIMIK2029 CBGUSER 000290671 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 353.22866099999976 0 1 AuxInfo=1/0/N:27,21,22,25,26,17,19,18,20,23,24,12,14,13,15,9,8,6,7,16,10,11,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,26.1,27.4/rA:51P4O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s3s4;s1s5;s3;s4;s10;s11;s10;s11;s5;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6382.inp" -scrdir="/scratch/" chk=000290671.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 000290671 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 2 6 7 9 6 8 10 7 8 11 9 16 36 28 29 30 31 32 33 34 35 12 14 13 15 17 37 18 38 19 39 20 40 23 24 21 41 22 42 21 43 22 44 45 46 25 47 26 48 27 49 27 50 51 1.5039 1.8881 1.8888 1.8822 1.477 1.4854 1.4402 1.4769 1.5071 1.454 1.4753 1.4287 1.0355 1.1136 1.1168 1.1096 1.1078 1.1177 1.1173 1.1145 1.1062 1.4077 1.4137 1.4046 1.4079 1.3978 1.0883 1.398 1.0868 1.3925 1.0889 1.3951 1.0887 1.4084 1.4135 1.3958 1.0897 1.3974 1.0899 1.4009 1.0901 1.3998 1.0899 1.0864 1.0881 1.3946 1.09 1.3938 1.0868 1.3984 1.0898 1.3993 1.0897 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 6 6 8 7 7 8 9 9 16 1 1 1 3 3 28 1 1 1 4 4 30 3 3 3 4 4 32 1 1 1 5 5 34 3 3 12 4 4 13 10 10 17 11 11 18 10 10 19 11 11 20 5 5 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 23 23 27 24 24 27 25 25 26 1 1 1 1 1 1 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 9 7 9 9 8 10 10 8 11 11 16 36 36 3 28 29 28 29 29 4 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 12 14 14 13 15 15 17 37 37 18 38 38 19 39 39 20 40 40 23 24 24 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 25 47 47 26 48 48 27 49 49 27 50 50 26 51 51 114.2617 112.348 113.0144 103.5568 106.8273 106.0484 114.1022 116.0959 117.8338 112.5831 112.7125 115.1452 118.1708 111.7882 112.5755 110.9527 110.2033 109.0357 109.2526 111.7722 105.486 99.1642 111.1308 112.0109 112.559 116.1509 105.9056 110.4532 108.4937 107.5091 109.8068 112.9396 107.4902 96.6626 111.7387 112.7955 113.2102 115.4724 106.9037 122.8349 117.5839 119.3404 123.5289 116.2663 120.1776 119.8566 121.0646 119.0777 119.5076 120.973 119.5173 119.9633 120.1271 119.9066 119.5916 119.8966 120.5083 121.9946 118.0652 119.7319 120.745 119.3311 119.9232 120.4838 119.5929 119.9226 120.6257 119.5853 119.7889 120.4025 119.7427 119.8545 119.4459 120.4263 120.1277 119.8323 120.136 120.0317 119.6844 120.3646 119.9332 119.6211 120.4329 119.9417 120.7356 119.3533 119.9109 120.6944 119.5262 119.7792 119.5298 120.2764 120.1938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 16 16 16 36 36 36 9 9 36 36 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 37 37 11 11 38 38 10 10 39 39 11 11 40 40 5 5 24 24 5 5 23 23 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 47 47 16 16 48 48 23 23 49 49 24 24 50 50 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 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 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 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 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 5 34 35 5 34 35 5 34 35 1 28 29 1 28 29 4 32 33 4 32 33 12 14 12 14 1 30 31 1 30 31 3 32 33 3 32 33 13 15 13 15 1 34 35 1 34 35 23 24 23 24 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 25 47 25 47 26 48 26 48 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 168.3795 47.2388 -68.0976 45.8523 -75.2884 169.3752 -65.8645 172.9949 57.6584 -177.4253 63.9574 -54.2812 -53.6363 -172.2536 69.5078 58.6493 -59.968 -178.2066 53.4885 171.7658 -67.7618 -73.0153 45.262 165.7343 176.9966 -64.7261 55.7462 -50.1848 71.5139 -172.1239 91.8782 -146.4231 -30.0609 62.7802 -176.8164 -60.8515 -78.5849 41.8185 157.7834 -133.0813 52.6004 7.527 -166.7912 73.5403 -168.9156 -46.6007 -154.1626 -36.6184 85.6965 -80.8775 159.5087 39.5549 148.0375 28.4237 -91.5301 -100.1413 81.7579 30.8817 -147.219 154.2828 37.165 -86.526 -72.6338 170.2485 46.5575 -29.851 155.4105 -162.5891 22.6724 -172.395 7.9969 1.8278 -177.7804 173.2713 -6.0994 -1.2528 179.3765 -177.1999 3.3436 0.8299 -178.6266 177.6468 -1.6799 -0.5218 -179.8485 -1.1584 179.1667 178.4576 -1.2173 -0.5929 179.7164 178.8716 -0.8191 -0.0071 179.9949 179.365 -0.633 -0.0285 -179.8203 179.294 -0.4978 -174.1775 4.2851 0.4756 178.9383 174.3078 -4.9273 -0.5539 -179.789 -0.1082 179.9837 179.5648 -0.3434 0.0475 -179.8873 179.7371 -0.1977 0.6937 -179.3979 -179.3083 0.6001 0.2661 -179.799 -179.9423 -0.0074 -0.3369 179.4908 -178.8063 1.0214 0.4942 -179.6887 179.7331 -0.4498 0.2721 -179.8166 -179.5547 0.3567 -0.3521 179.7365 179.8312 -0.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 20028 LenP2D= 61473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00356 0.00403 0.00618 0.00900 0.01019 0.01202 0.01288 0.01366 0.01508 0.01656 0.01786 0.01864 0.01904 0.01973 0.01996 0.02030 0.02040 0.02065 0.02068 0.02080 0.02100 0.02103 0.02105 0.02111 0.02115 0.02119 0.02121 0.02125 0.02131 0.02132 0.02135 0.02140 0.02142 0.02150 0.02159 0.02185 0.02229 0.02730 0.03521 0.04903 0.05088 0.05563 0.05708 0.05863 0.06099 0.06381 0.06921 0.07168 0.07901 0.08197 0.08712 0.09134 0.09550 0.09796 0.10392 0.11606 0.12524 0.14760 0.15569 0.15905 0.15970 0.15992 0.15998 0.15999 0.15999 0.16000 0.16002 0.16007 0.16010 0.16026 0.16058 0.16074 0.16124 0.16297 0.16456 0.19533 0.20071 0.20592 0.20906 0.21492 0.21941 0.21989 0.21998 0.22025 0.22064 0.22106 0.23025 0.23369 0.23612 0.23879 0.24308 0.24851 0.26950 0.29298 0.30740 0.31627 0.31947 0.32006 0.32155 0.32399 0.32489 0.32631 0.32906 0.33116 0.33463 0.34772 0.34806 0.34825 0.34828 0.34840 0.34847 0.34883 0.34914 0.34956 0.34994 0.35046 0.35062 0.35163 0.35222 0.35292 0.35556 0.35746 0.38479 0.39385 0.40560 0.40704 0.41046 0.41475 0.41645 0.41694 0.42883 0.43004 0.44423 0.44916 0.45005 0.45183 0.45444 0.45774 0.45817 0.46014 0.46157 0.46375 0.46600 0.47376 0.54312 0.61471 RFO step: Lambda=-1.54578538D-07. 1 2 0.00183474 0.00000087 0.00000042 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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2.69222 2.69400 2.69502 2.69481 2.66782 2.06779 2.66507 2.07035 2.66359 2.07002 2.66595 2.07037 2.69270 2.69675 2.66895 2.07108 2.67282 2.07131 2.67352 2.07098 2.67070 2.07053 2.06874 2.06858 2.66870 2.06928 2.66022 2.07362 2.67050 2.07183 2.67777 2.07174 2.06904 2.07448 2.00715 1.94688 1.69756 1.84620 1.86572 1.99255 2.11215 2.12421 1.98199 2.12772 2.15296 2.15105 2.00822 2.06260 1.91174 1.84460 1.89981 1.94282 1.96597 1.89452 1.96114 1.90836 1.82090 1.95744 1.92807 1.88152 2.00099 1.89842 1.85839 1.92462 1.88307 1.89477 1.84144 1.88956 1.89624 1.99791 1.95544 1.88008 2.12136 2.09760 2.06376 2.09937 2.11886 2.06475 2.10290 2.10967 2.07021 2.10538 2.09949 2.07727 2.10684 2.10028 2.07535 2.10238 2.11043 2.07007 2.13189 2.07914 2.07205 2.11183 2.07553 2.09563 2.10864 2.07858 2.09573 2.10835 2.07911 2.09557 2.11183 2.07362 2.09753 2.07252 2.10617 2.10450 2.07322 2.10499 2.10497 2.09621 2.10279 2.08416 2.10254 2.08397 2.09667 2.11341 2.07683 2.09292 2.10823 2.08092 2.09404 2.07389 2.10533 2.10395 3.02687 0.93217 -1.09983 0.86566 -1.22904 3.02215 -1.05259 3.13589 1.10390 -3.06168 1.03620 -0.97257 -0.85201 -3.03732 1.23710 1.05003 -1.13528 3.13914 -0.67428 1.47202 -2.77400 -2.95375 -0.80745 1.22971 1.53360 -2.60328 -0.56612 -1.08123 0.95231 3.08493 1.71802 -2.53162 -0.39900 1.16939 -2.95031 -0.91146 -1.62723 0.53625 2.57510 -2.50944 0.66515 0.26387 -2.84472 1.01339 -3.11161 -1.01219 -1.91868 0.23951 2.33893 -1.11085 3.02286 0.95613 1.81775 -0.33172 -2.39845 -2.74376 0.37554 0.62812 -2.53576 -2.95766 1.24996 -0.89725 0.56066 -1.51490 2.62107 0.11304 -3.04429 2.86694 -0.29038 -3.09814 0.07444 0.01107 -3.09953 3.11409 0.01384 0.00442 -3.09583 3.13687 0.04493 0.01688 -3.07506 -3.12336 0.04535 -0.00362 -3.11810 -0.01873 -3.13940 3.09256 -0.02811 -0.01656 -3.13497 3.07600 -0.04241 -0.01266 -3.13601 3.08817 -0.03518 -0.01026 -3.13003 3.10484 -0.01493 3.11467 -0.03442 -0.01125 3.12285 -3.12056 0.01810 0.00584 -3.13869 0.01043 -3.13042 3.13086 -0.00999 0.00256 -3.13477 3.12074 -0.01659 0.00521 -3.13712 3.12838 -0.01394 0.01082 -3.13504 3.13029 -0.01557 0.00814 -3.14137 -3.12604 0.00764 0.00287 -3.13950 -3.13577 0.00505 0.00062 3.13642 -3.13299 0.00282 -0.00613 3.14125 3.13624 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.007857 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.620671e-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 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 2 6 7 9 6 8 10 7 8 11 9 16 36 28 29 30 31 32 33 34 35 12 14 13 15 17 37 18 38 19 39 20 40 23 24 21 41 22 42 21 43 22 44 45 46 25 47 26 48 27 49 27 50 51 1.6241 1.9272 1.92 1.9001 1.4667 1.4805 1.4283 1.4622 1.4807 1.4241 1.4555 1.4054 1.0275 1.1064 1.0983 1.0994 1.1097 1.0976 1.1094 1.1128 1.1043 1.4246 1.4256 1.4262 1.426 1.4118 1.0942 1.4102 1.0956 1.4095 1.0954 1.4108 1.0956 1.4249 1.4271 1.4123 1.096 1.4144 1.0961 1.4148 1.0959 1.4132 1.0957 1.0947 1.0946 1.4122 1.095 1.4077 1.0973 1.4132 1.0964 1.417 1.0963 1.0949 -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 = 0.0001|-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 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 2 2 2 6 6 7 6 6 8 7 7 8 9 9 16 1 1 1 3 3 28 1 1 1 4 4 30 3 3 3 4 4 32 1 1 1 5 5 34 3 3 12 4 4 13 10 10 17 11 11 18 10 10 19 11 11 20 5 5 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 23 23 27 24 24 27 25 25 26 1 1 1 1 1 1 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 9 7 9 9 8 10 10 8 11 11 16 36 36 3 28 29 28 29 29 4 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 12 14 14 13 15 15 17 37 37 18 38 38 19 39 39 20 40 40 23 24 24 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 25 47 47 26 48 48 27 49 49 27 50 50 26 51 51 118.867 115.0079 111.5667 97.2492 105.7431 106.9085 114.1724 121.0232 121.7084 113.5572 121.8899 123.3582 123.2249 115.0656 118.183 109.5131 105.6903 108.8426 111.3183 112.654 108.5593 112.3783 109.3417 104.3155 112.1558 110.4651 107.804 114.655 108.761 106.4759 110.2797 107.8912 108.561 105.5032 108.2724 108.6531 114.4729 112.0307 107.7171 121.544 120.1787 118.2511 120.2832 121.3959 118.3081 120.4833 120.8764 118.6173 120.6265 120.2889 119.0245 120.7105 120.3297 118.918 120.4525 120.924 118.6058 122.141 119.1297 118.7233 120.9987 118.9211 120.0694 120.8149 119.1021 120.0697 120.7973 119.1293 120.0651 120.9994 118.813 120.1758 118.7497 120.6746 120.5757 118.789 120.603 120.6074 120.1014 120.4818 119.4154 120.4657 119.4034 120.1307 121.0894 118.994 119.9151 120.7903 119.2293 119.9804 118.8267 120.6246 120.5479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 16 16 16 36 36 36 9 9 36 36 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 37 37 11 11 38 38 10 10 39 39 11 11 40 40 5 5 24 24 5 5 23 23 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 47 47 16 16 48 48 23 23 49 49 24 24 50 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 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 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 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 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 5 34 35 5 34 35 5 34 35 1 28 29 1 28 29 4 32 33 4 32 33 12 14 12 14 1 30 31 1 30 31 3 32 33 3 32 33 13 15 13 15 1 34 35 1 34 35 23 24 23 24 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 25 47 25 47 26 48 26 48 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 173.4589 53.4472 -62.9881 49.6284 -70.3833 173.1814 -60.2772 179.7111 63.2758 -175.442 59.3352 -55.7527 -48.833 -174.0559 70.8563 60.1044 -65.1184 179.7937 -38.6293 84.349 -158.9263 -169.2295 -46.2512 70.4735 87.9017 -149.1201 -32.3954 -61.9868 54.5189 176.7346 98.4396 -145.0547 -22.839 67.0081 -169.0275 -52.2176 -93.2692 30.6952 147.505 -143.7894 38.1062 15.1553 -162.9491 58.0428 -178.2889 -58.0014 -109.856 13.8122 134.0997 -63.6063 173.241 54.8243 104.0893 -19.0634 -137.4801 -157.2385 21.4366 36.0627 -145.2621 -169.4952 71.5745 -51.4414 32.1277 -86.8025 150.1815 6.4486 -174.4613 164.1961 -16.7138 -177.5157 4.254 0.624 -177.6063 178.4318 0.8066 0.2658 -177.3594 179.6935 2.54 0.9779 -176.1756 -178.9204 2.6314 -0.2198 -178.6681 -1.0732 -179.8757 177.1966 -1.6059 -0.9502 -179.6222 176.2389 -2.4332 -0.7299 -179.6817 176.9284 -2.0235 -0.5837 -179.334 177.9 -0.8503 178.4433 -1.9995 -0.6504 178.9068 -178.7837 1.0471 0.3378 -179.8315 0.6058 -179.3491 179.3947 -0.5603 0.1393 -179.6044 178.7986 -0.9451 0.2925 -179.7525 179.2346 -0.8104 0.6257 -179.6306 179.359 -0.8973 0.4702 -179.9826 -179.0917 0.4555 0.1654 -179.878 -179.6641 0.2925 0.036 179.7066 -179.507 0.1636 -0.3542 179.9749 179.6895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.22866099999976 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-0.01027 -0.12363 0.14306 -0.31258 0.34725 0.26180 0.05731 -0.08969 0.56107 0.29255 -0.09885 -0.21024 -0.22058 0.46433 -0.30473 -0.46977 -0.09580 -0.20452 -0.28257 0.22958 0.11100 -0.04120 0.30866 -0.51356 0.35979 -0.00005 -0.38790 0.25198 0.52503 -0.14801 0.56468 -0.33116 0.65201 -0.19893 0.76463 0.28748 -0.02357 0.11598 0.78551 -0.42449 -0.20514 1.30476 -0.76002 -0.24293 0.44918 -0.78778 -0.82944 -0.61861 1.28592 -0.30135 -0.51996 0.93754 -0.19424 -0.23548 0.54104 -0.35978 -0.04697 0.02010 0.12478 0.23272 -0.28793 -0.33777 -0.16397 0.12036 0.24888 0.33610 0.34264 -0.43826 -0.35549 0.36971 -0.04074 0.45985 0.39498 -0.22874 0.00987 0.73924 0.48461 -1.15799 -1.45050 -0.01077 1.37903 0.23369 0.83458 0.14382 -0.41514 0.61152 0.63497 -1.69083 0.54124 -1.40004 -0.92211 -0.37651 0.13613 0.74249 -0.16627 -0.54309 0.94585 -0.30684 0.26887 0.01191 0.18702 0.33465 -0.16025 0.30323 0.18083 0.22750 -0.04730 -0.17980 0.16199 0.23480 0.12722 0.39535 0.18840 0.22986 0.35422 -0.23932 -0.42450 0.06847 -0.28825 -0.57190 0.08077 1.07530 0.03012 -0.74623 0.13290 -0.38334 0.45827 -0.19745 0.39025 -0.43779 -0.38727 -0.09460 -0.00708 -0.24565 -0.80171 -1.62656 1.02558 0.33063 0.43059 -1.90238 1.07854 0.02423 -0.66493 -0.05794 2.47411 -0.28505 0.04073 -0.24289 -0.04993 -0.59087 -0.10516 1.96996 -0.96851 0.08292 -1.16752 -1.19987 -0.10743 0.21678 0.12388 0.01622 0.01868 0.04180 0.00138 -0.00816 -0.06183 0.01065 -0.01474 -0.03297 -0.00907 -0.13368 0.00419 -0.05491 0.01924 -0.06897 -0.00861 0.02014 -0.00424 0.01032 0.01768 0.00138 -0.01547 -0.00323 -0.00114 -0.00776 0.04114 -0.03824 0.00663 0.01735 0.01305 -0.00028 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.0478 2.8017 -1.5821 4.4319 -148.6020 -181.0517 -163.9661 0.5477 -0.1365 6.8858 15.9380 -16.5118 0.5738 0.5477 -0.1365 6.8858 29.4982 99.1789 -40.2940 -29.1366 39.3767 -13.9771 35.7604 42.4518 -77.4844 8.9461 -8483.0401 -3301.7463 -2067.9875 150.9051 -64.6111 -93.6524 293.5785 -158.2369 177.2984 -1920.3749 -1774.1868 -976.8310 7.3895 11.5018 -92.7113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.22866099999976 AuxInfo=1/0/N:27,21,22,25,26,17,19,18,20,23,24,12,14,13,15,9,8,6,7,16,10,11,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,26.1,27.4/rA:51P4O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s3s4;s1s5;s3;s4;s10;s11;s10;s11;s5;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1972152 0.1381244 0.1287973 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= 315 315 315 315 315 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 20105 LenP2D= 61183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.13D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 316 316 316 316 317 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1431.26771006084 -1431.08011190872 0.187598152121 -1431.57976173984 -0.499649831124 -1431.77120342333 -0.191441683491 -1431.83287185704 -0.061668433712 -1431.83646570637 -0.003593849327 -1431.83768162518 -0.001215918807 -1431.83781407129 -0.000132446114 -1431.83782759091 -0.000013519616 -1431.83744025323 0.000387337682 -1431.83744572005 -0.000005466821 -1431.83744426400 0.000001456043 -1431.83745319219 -0.000008928186 -1431.83745336793 -0.000000175737 -1431.83745337635 -0.000000008427 -1431.83745337695 -0.000000000599 -1431.83745337692 0.000000000031 -1431.83745337685 0.000000000072 -1431.83745338 18 1.426334970059e+03 -8.669223994845e+03 3.150240776271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. 1.19908893e+00 1.10227299e+00 -6.22448465e-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 15 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041811445 0.065006555 -0.031426152 -0.033594089 -0.103725420 0.041408275 0.002692346 0.003940496 -0.008828567 0.033503622 0.014905520 0.004734108 -0.009974909 -0.002827428 -0.028665069 -0.003020082 0.012688259 0.012486702 -0.012624874 -0.000846434 -0.002391645 -0.011315540 0.006757130 0.000215606 -0.000163163 0.011390255 0.008342689 0.008207573 -0.003914060 0.016924781 -0.016206556 -0.000219842 0.001644778 0.009407426 -0.001705571 -0.001199875 -0.001404907 0.001266531 0.005216195 -0.000828225 -0.002349039 0.001963892 -0.001021173 -0.002199831 -0.000953197 0.004646953 -0.007897538 0.012040454 0.002718493 0.004878875 -0.008769338 0.009388969 0.005267663 0.002890914 -0.009903847 0.001871186 0.003485613 -0.000491143 -0.005052928 -0.010923741 -0.005628447 0.007570873 -0.004969613 0.008291316 0.002554071 -0.006580200 0.008108517 -0.000063159 0.000668723 0.002152022 -0.000645889 0.001148708 -0.000062148 0.007402787 -0.005787066 -0.009869773 -0.005389907 -0.000390408 -0.007838351 0.005738402 -0.004308594 0.002088071 -0.006627469 -0.006381947 0.010807204 -0.002579242 -0.005486711 -0.006034617 0.004467205 0.000096695 -0.000030392 0.003626874 0.004490487 -0.003969436 -0.010272241 0.000971661 -0.001723240 -0.002753293 -0.003214765 -0.002531050 -0.010802812 0.008737196 0.001367355 -0.004759633 0.000959057 0.002144968 0.006533987 0.006055384 0.003184196 -0.001114819 -0.000618566 -0.000159717 0.001346688 0.005828103 -0.000964435 0.000440742 0.004062194 -0.004702378 -0.000998230 -0.000297943 0.001693354 0.001358123 -0.003788294 0.003510340 0.001781936 0.001232086 -0.003309912 0.000610032 0.001439205 -0.000439396 -0.000855403 -0.004017149 -0.003230979 0.004089699 -0.003155139 0.003569721 0.001259591 -0.003159576 -0.000438173 0.002555928 -0.001138569 0.000385783 -0.006106967 0.003529352 0.001000373 0.003574166 -0.001541728 -0.003955375 -0.002233351 0.000008235 -0.005243723 0.003056931 -0.002587240 0.103725420 0.013306941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1431.88347715671 -1431.88342795505 0.000049201660 -1431.88342703349 0.000000921565 -1431.88343502192 -0.000007988432 -1431.88346331598 -0.000028294067 -1431.88347613956 -0.000012823574 -1431.88347451323 0.000001626328 -1431.88347632109 -0.000001807861 -1431.88347634641 -0.000000025320 -1431.88347634739 -0.000000000981 -1431.88347634750 -0.000000000109 -1431.88347634748 0.000000000025 -1431.88347635 12 1.425201407767e+03 -8.578532129262e+03 3.105136590318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.427288 -18.720078 -14.042978 -14.039849 -14.014021 -9.988868 -9.962463 -9.960305 -9.959577 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29.120494 22.046986 22.046809 22.046394 15.958684 15.955834 15.957187 15.957181 15.955850 15.956272 15.957538 15.955966 15.955993 15.955403 15.955156 15.954673 15.955636 15.954149 15.954332 15.956059 15.956078 15.956358 15.956109 15.955172 15.955156 15.956362 15.598626 14.660815 14.666125 14.668180 1.740968 2.104801 1.883871 2.392643 1.507785 1.543584 1.538446 1.600233 1.606032 1.618431 1.617049 1.629348 1.612108 1.608266 1.613011 1.678464 1.601980 1.510422 1.468897 1.448068 1.546350 1.642918 1.476433 1.558473 1.092879 1.196363 1.195745 1.383428 1.265448 1.231020 1.377859 1.277199 1.213849 1.318893 1.221805 1.339901 1.247090 1.359963 1.268032 1.342009 1.272792 1.234688 1.325976 1.432147 1.369224 1.206236 1.309550 1.406700 1.139819 1.144286 1.358819 1.181491 1.330914 2.059578 1.401049 1.379977 1.414166 1.377309 1.416782 1.426390 1.260061 1.130257 1.139878 1.903939 1.129508 1.966171 1.660489 1.816038 1.509460 1.339250 1.388837 1.571776 1.521587 1.379320 1.511723 2.317809 1.918924 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1.425201407767D+03 PT24629.400S 2018-04-12T04:06:44.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74224 1.22728 0.95458 1.02564 1.00035 0.40212 1.83083 1.83316 1.83176 0.16514 0.16455 0.16483 0.58303 0.59587 0.59341 0.33768 0.13238 0.30922 1.13250 0.85923 0.94527 1.01882 1.19525 1.03845 1.16446 0.48889 0.37165 0.47123 1.15926 0.83092 0.81656 0.77303 0.91186 0.99919 1.13381 0.04985 0.19026 0.28198 1.15938 0.83075 0.82118 0.81308 1.10628 0.89839 1.01562 0.37961 0.04969 0.17029 1.15927 0.83097 0.82283 0.80561 0.90933 1.00715 1.15261 0.09427 0.20714 0.43461 1.17428 0.81410 0.70872 0.83711 0.94421 0.80071 0.91554 0.25012 0.09016 0.21838 1.17428 0.81407 0.71029 0.80665 0.92302 0.79525 0.94264 0.19170 0.07872 0.27710 1.17439 0.81413 0.73290 0.69993 0.80839 0.90642 0.87452 0.10172 0.18234 0.19472 1.17423 0.81417 0.70971 0.80041 0.79416 0.97061 0.90299 0.06843 0.25513 0.17592 1.17440 0.81397 0.76569 0.31829 0.89147 0.81574 0.86514 -0.10607 0.10635 -0.12571 1.17441 0.81397 0.76519 0.33344 0.84566 0.83063 0.89314 -0.10904 0.16268 -0.13286 1.17429 0.81402 0.74728 0.54461 0.92568 0.85378 0.87354 0.18959 0.13635 0.11489 1.17433 0.81405 0.75102 0.52553 0.88715 0.81798 0.93780 0.05606 0.23535 0.16660 1.17432 0.81404 0.75056 0.52610 0.90103 0.84215 0.89777 0.08432 0.18849 0.19533 1.17436 0.81401 0.75404 0.52567 0.91590 0.80929 0.90518 0.18281 0.24482 0.04161 1.17442 0.81403 0.76978 0.30280 0.87329 0.89770 0.79887 -0.13766 -0.05184 0.11014 1.17438 0.81407 0.75299 0.53864 0.90204 0.82629 0.89486 0.01002 0.16295 0.18329 1.17439 0.81408 0.75548 0.52427 0.90783 0.79492 0.91760 0.15270 0.21867 -0.03505 1.17439 0.81407 0.75694 0.51376 0.91828 0.82409 0.87567 0.14587 0.12804 0.05074 1.17439 0.81411 0.75656 0.51246 0.88932 0.79067 0.93964 -0.00331 0.18778 0.15036 1.17435 0.81414 0.75187 0.52376 0.90171 0.84705 0.88384 0.07674 0.20635 0.08996 1.17438 0.81415 0.75487 0.52441 0.90416 0.79808 0.92241 0.10658 0.19264 0.05649 1.17429 0.81404 0.75168 0.49676 0.94168 0.88098 0.82694 0.16904 0.07274 0.19893 1.17431 0.81411 0.74729 0.53146 0.90439 0.90711 0.83484 0.07388 0.20083 0.24923 1.17439 0.81407 0.75634 0.51705 0.91563 0.90779 0.79632 -0.03333 0.16447 0.22137 1.17440 0.81413 0.75713 0.50214 0.93075 0.89318 0.79453 0.11979 0.03806 0.17865 1.17435 0.81418 0.75078 0.51539 0.92466 0.89135 0.81827 0.11201 0.06783 0.21894 0.50373 0.21095 0.49969 0.20392 0.50426 0.20490 0.50665 0.22809 0.50754 0.21754 0.51096 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74227 1.22725 0.95506 1.02557 0.99208 0.47475 1.83064 1.83092 1.83092 0.16511 0.16464 0.16519 0.57654 0.58322 0.57805 0.30412 0.20612 0.34262 1.13273 0.85910 0.95951 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0.17723 0.13431 0.17636 1.17432 0.81407 0.74850 0.54557 0.86855 0.85397 0.91097 0.17586 0.24072 0.02649 1.17443 0.81413 0.77003 0.29616 0.80310 0.93705 0.82133 0.10699 -0.16656 -0.01440 1.17442 0.81410 0.75485 0.54370 0.83122 0.86976 0.90033 0.12108 0.07677 0.16185 1.17443 0.81413 0.75608 0.52876 0.86238 0.82516 0.91248 0.17315 0.19964 -0.02545 1.17443 0.81413 0.75628 0.52733 0.84120 0.87181 0.88724 0.19361 0.08295 0.06908 1.17442 0.81409 0.75571 0.54799 0.85487 0.81873 0.92676 0.11444 0.15318 0.08332 1.17439 0.81419 0.75196 0.53472 0.84109 0.89097 0.88031 0.14626 0.17658 0.05091 1.17439 0.81420 0.75153 0.53336 0.85332 0.82667 0.93335 0.09604 0.14804 0.13270 1.17432 0.81417 0.74704 0.52444 0.83977 0.90099 0.89423 0.24107 0.14043 0.07434 1.17433 0.81416 0.74615 0.53743 0.83295 0.90155 0.89518 0.21264 0.15294 0.15531 1.17443 0.81412 0.75507 0.53157 0.79380 0.92150 0.88350 0.17434 0.10825 0.07484 1.17443 0.81416 0.75721 0.51276 0.80000 0.91795 0.88092 0.20783 0.09229 0.03861 1.17438 0.81422 0.75016 0.52438 0.82268 0.89210 0.90050 0.21947 0.00131 0.17392 0.50686 0.21038 0.50984 0.20520 0.50761 0.19020 0.50613 0.19859 0.51534 0.21969 0.51380 0.23247 0.50607 0.22257 0.50681 0.21655 0.48514 0.19321 0.51538 0.21957 0.51700 0.24946 0.51660 0.25983 0.51479 0.22352 0.51585 0.25498 0.51615 0.25810 0.51599 0.25747 0.51507 0.24913 0.51546 0.25316 0.51546 0.25314 0.51649 0.24695 0.51504 0.25927 0.51677 0.26393 0.51655 0.26278 0.51613 0.25926 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 P O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.004920 -0.658399 -0.155702 -0.147998 -0.434010 -0.738337 -0.770363 -0.499436 -0.655177 0.484074 0.479705 -0.338262 -0.397329 -0.387142 -0.359031 0.457723 -0.248094 -0.220748 -0.218062 -0.243505 -0.261374 -0.263584 -0.350788 -0.422628 -0.231417 -0.196154 -0.273129 0.282758 0.284959 0.302191 0.295283 0.264964 0.253729 0.271360 0.276635 0.321653 0.265042 0.233549 0.223572 0.261690 0.229167 0.225750 0.226539 0.235796 0.231382 0.231395 0.236567 0.225692 0.219303 0.220664 0.224608 0.00000 1.16163014e+00 1.23412044e+00 1.09381154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9526 3.1368 0.2780 4.3168 -167.0411 -172.2096 -162.3607 -4.1886 5.3465 6.5449 0.1627 -5.0058 4.8431 -4.1886 5.3465 6.5449 49.7685 72.0071 -77.1237 -22.4835 33.6618 -13.4591 14.2855 55.6543 -74.3509 -49.3454 -5026.0653 -4275.6826 -4695.9988 -447.5816 -439.8519 -667.1688 -521.8438 -388.0990 -517.8839 -1466.5945 -1495.4369 -1691.7922 -199.8221 -113.0537 -275.7176 0 -1431.8834763 7.454E-9 2.938E-5 0.1209335,-3.7216644,3.600731,-3.1141168,3.9749733,4.865993 C01 [X(C22H24N3O1P1)] 1.1616301 1.2341204 0.1093812 @ 0.000056420 0.000081761 0.000053439 0.000021390 0.000017061 -0.000054748 0.000085462 0.000022017 -0.000043432 -0.000042344 -0.000003629 0.000014405 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0.000008307 0.000008104 -0.000014692 -0.000014951 -0.000002975 -0.000007624 -0.000003591 0.000004244 0.000001212 0.000012381 0.000000263 0.000003377 0.000012940 0.000005468 -0.000021341 -0.000007494 0.000002795 -0.000006663 -0.000006359 -0.000004104 -0.000000604 0.000011131 -0.000022079 0.000012072 0.000000237 -0.000000826 0.000004588 0.000012888 0.000001309 -0.000006250 -0.000001738 0.000002776 -0.000001478 0.000014276 0.000000559 -0.000006738 0.000002357 0.000000429 -0.000000826 0.000005562 0.000008700 0.000000747 0.000000925 -0.000006847 -0.000004555 -0.000002553 0.000007346 -0.000010615 -0.000017195 -0.000000497 0.000001742 -0.000002696 -0.000002823 -0.000002628 0.000003340 0.000002482 -0.000002425 -0.000002158 -0.000001623 -0.000003343 0.000002069 353.22866099999976 AuxInfo=1/0/N:27,21,22,25,26,17,19,18,20,23,24,12,14,13,15,9,8,6,7,16,10,11,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,26.1,27.4/rA:51P4O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s3s4;s1s5;s3;s4;s10;s11;s10;s11;s5;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290671 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.22866099999976 0 1 AuxInfo=1/0/N:27,21,22,25,26,17,19,18,20,23,24,12,14,13,15,9,8,6,7,16,10,11,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,26.1,27.4/rA:51P4O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s3s4;s1s5;s3;s4;s10;s11;s10;s11;s5;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7772.inp" -scrdir="/scratch/" chk=000290671-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 000290671 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000088 0.074687 0.024278 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.127659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2616.3106685131 326 756 326 100 100 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 51 51 51 1.00e+00 60 F C22H24N3OP 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 0 353.22866099999976 AuxInfo=1/0/N:27,21,22,25,26,17,19,18,20,23,24,12,14,13,15,9,8,6,7,16,10,11,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,26.1,27.4/rA:51P4O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1s3;s1s4;s3s4;s1s5;s3;s4;s10;s11;s10;s11;s5;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1972152 0.1381244 0.1287973 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 20105 LenP2D= 61183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.13D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 316 316 316 316 316 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1431.30503813350 -1430.88180449316 0.423233640342 -1431.52874689734 -0.646942404185 -1431.79786996968 -0.269123072337 -1431.87335667659 -0.075486706914 -1431.87983789968 -0.006481223089 -1431.88300746581 -0.003169566132 -1431.88338349484 -0.000376029021 -1431.88342049239 -0.000036997555 -1431.88342706731 -0.000006574925 -1431.88342125209 0.000005815225 -1431.88343180493 -0.000010552840 -1431.88342118098 0.000010623949 -1431.88343654615 -0.000015365170 -1431.88343691947 -0.000000373317 -1431.88343692395 -0.000000004486 -1431.88343692418 -0.000000000224 -1431.88343692421 -0.000000000037 -1431.88343692422 -0.000000000003 -1431.88343692 19 1.425201539371e+03 -8.578531959249e+03 3.105136314440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 770000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 5.31D+02 9.19D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.34D+02 2.02D+00. 153 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.38D-01 5.09D-02. 153 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.66D-04 7.55D-04. 101 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 4.31D-08 2.68D-05. 10 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 6.37D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.78D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 726 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.401 -19.194 272.810 0.895 35.509 277.582 531.749 -34.264 523.096 -3.088 130.655 567.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12178.200S 2018-04-12T04:57:45.000+02:00 -76.42730 -18.72009 -14.04298 -14.03983 -14.01404 -9.98886 -9.96246 -9.96029 -9.95957 -9.95718 -9.94845 -9.94277 -9.91432 -9.91344 -9.91287 -9.91278 -9.91168 -9.91028 -9.90903 -9.90761 -9.90648 -9.90424 -9.89731 -9.89695 -9.89378 -9.89241 -9.88816 -6.40394 -4.62049 -4.61937 -4.61864 -0.91164 -0.86489 -0.86298 -0.84578 -0.78064 -0.77255 -0.75718 -0.71304 -0.69806 -0.68683 -0.68252 -0.68021 -0.67442 -0.66481 -0.62893 -0.62696 -0.61116 -0.56021 -0.55820 -0.54835 -0.54304 -0.53733 -0.52904 -0.51242 -0.50414 -0.49047 -0.47847 -0.45930 -0.45074 -0.44642 -0.43691 -0.43473 -0.42968 -0.42491 -0.41379 -0.40275 -0.40082 -0.39990 -0.39346 -0.38630 -0.38392 -0.37974 -0.37742 -0.37239 -0.36679 -0.36423 -0.35651 -0.35433 -0.33595 -0.33408 -0.32484 -0.32343 -0.32191 -0.31520 -0.30826 -0.30739 -0.30701 -0.29120 -0.26810 -0.26505 -0.25712 -0.23379 -0.23210 -0.22050 -0.21582 -0.21417 -0.19260 -0.17147 -0.16698 -0.04865 -0.04506 -0.03923 -0.03582 -0.02733 -0.01349 0.00178 0.01817 0.03030 0.04359 0.06305 0.06678 0.06984 0.07927 0.08684 0.09043 0.09433 0.09606 0.09984 0.10413 0.11012 0.11472 0.11817 0.12074 0.12522 0.12667 0.13017 0.13474 0.13594 0.13993 0.14318 0.14757 0.15672 0.15910 0.16414 0.16820 0.17179 0.17284 0.17966 0.18242 0.18679 0.20156 0.20657 0.20864 0.21692 0.22387 0.22665 0.22944 0.23723 0.24329 0.24582 0.25111 0.25410 0.26237 0.26888 0.27191 0.27760 0.28012 0.28412 0.29310 0.29628 0.30074 0.30131 0.30674 0.31256 0.31683 0.32455 0.32643 0.33337 0.34156 0.34343 0.35275 0.35594 0.35911 0.36265 0.36351 0.36764 0.36985 0.37159 0.37832 0.38116 0.38325 0.38672 0.38912 0.39180 0.39842 0.40093 0.40224 0.40435 0.41146 0.41630 0.41991 0.42140 0.42440 0.42782 0.43317 0.43645 0.44495 0.44716 0.45370 0.45944 0.47364 0.47931 0.48253 0.48502 0.48737 0.49792 0.49923 0.50727 0.51175 0.53199 0.54438 0.55669 0.57842 0.58705 0.59655 0.60025 0.60642 0.61420 0.61946 0.62012 0.62337 0.62679 0.63191 0.63791 0.64363 0.65483 0.66422 0.67200 0.67791 0.68010 0.69228 0.70320 0.71113 0.71898 0.72449 0.72668 0.76503 0.78139 0.82058 0.83635 0.85186 0.86486 0.87304 0.89756 0.90486 0.90882 0.91682 0.92073 0.92823 0.93281 0.93847 0.94659 0.95925 0.96320 0.96813 0.97829 0.98733 0.99786 1.00723 1.00879 1.01437 1.01971 1.02127 1.03934 1.07678 1.08876 1.10209 1.10553 1.12090 1.13314 1.13725 1.14442 1.15113 1.16544 1.17271 1.20598 1.22194 1.23053 1.24514 1.25658 1.30796 1.32210 1.32712 1.33958 1.37692 1.39551 1.41257 1.49288 1.50821 1.52751 1.53221 1.56836 1.58671 1.62216 4.77186 4.79620 4.83896 6.42890 22.28656 22.29898 22.30654 22.50438 22.54054 22.55155 22.55531 22.55742 22.55808 22.56632 22.57338 22.58686 22.60755 22.63392 22.63773 22.64554 22.67581 22.68315 22.68797 22.77348 22.77576 22.78142 31.54149 31.54997 31.55837 41.51307 166.82202 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 P O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.005274 -0.658361 -0.155704 -0.148156 -0.433960 -0.738773 -0.770565 -0.499403 -0.655489 0.484225 0.480042 -0.338163 -0.397332 -0.386995 -0.359148 0.457765 -0.248144 -0.220849 -0.218108 -0.243544 -0.261360 -0.263504 -0.350927 -0.422572 -0.231376 -0.196266 -0.273098 0.282817 0.285015 0.302206 0.295306 0.264892 0.253751 0.271430 0.276680 0.321682 0.264950 0.233529 0.223548 0.261731 0.229130 0.225788 0.226552 0.235825 0.231364 0.231372 0.236621 0.225684 0.219300 0.220708 0.224614 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O N N N C C C C C C C C C C C C C C C C C C C C C C 1.005274 -0.658361 -0.155704 -0.148156 -0.112278 -0.170941 -0.173054 0.019241 -0.107380 0.484225 0.480042 -0.073214 -0.163803 -0.163447 -0.097417 0.457765 -0.019014 0.004939 0.008444 -0.007719 -0.029997 -0.032132 -0.114306 -0.196889 -0.012075 0.024442 -0.048485 0.00000 1.41723648e+00 7.72459037e-01 5.27609487e-01 2.97401297e+02 -1.91940804e+01 2.72809805e+02 8.94943413e-01 3.55091711e+01 2.77581559e+02 -9.8578 -9.0640 -1.5115 -0.0004 0.0008 0.0016 10.8193 17.7055 31.2392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2290 17.5675 31.1282 33.9526 38.5820 48.7528 68.0020 72.3346 91.0339 120.1441 124.4576 163.5281 181.3241 185.5162 212.5093 228.0328 238.1744 252.3835 283.5683 306.0820 317.1710 332.3080 373.6508 404.6982 408.7804 410.3219 424.1208 448.5021 463.0086 489.6089 505.0527 511.6164 526.0764 532.9570 544.3219 582.5943 606.9733 612.7156 614.1573 615.0813 647.3946 681.8564 691.8419 693.9449 699.9233 717.2097 730.3192 755.5610 758.3893 760.1276 761.5869 797.0416 821.0517 824.8798 834.1460 836.7925 876.3204 890.7308 893.7106 897.5462 904.1666 932.9259 958.1523 963.5237 963.7769 965.9395 976.5597 978.4369 980.3353 980.9973 981.8828 986.2630 986.9492 1023.0388 1025.9761 1028.7105 1053.2393 1072.8728 1078.6825 1089.4254 1102.3513 1116.9988 1169.0320 1172.7345 1173.5164 1176.3990 1182.5458 1189.6572 1199.0955 1200.5060 1204.1873 1211.3217 1232.7679 1256.5114 1260.2891 1279.2527 1312.2377 1326.5513 1328.6673 1330.2661 1356.6827 1369.0722 1376.0631 1378.8352 1383.6092 1395.7143 1433.2805 1434.6953 1438.0087 1444.6401 1447.3608 1457.1069 1463.1840 1487.6439 1488.9016 1494.0608 1510.2510 1580.7402 1583.2008 1591.3251 1609.2609 1614.8357 1622.6648 2927.9134 2970.5721 2975.7485 3006.6839 3041.7657 3111.9314 3115.1067 3123.4666 3124.3867 3124.5161 3126.4796 3128.2526 3129.8510 3131.7133 3137.9681 3143.2183 3145.4516 3149.0560 3149.5112 3151.4812 3165.8242 3168.7045 3169.2408 3459.8884 5.8730 5.7590 4.4157 4.0950 4.1572 4.3318 5.1634 4.8726 5.0626 5.6402 5.5287 4.5471 4.4079 4.6788 4.5759 4.2101 3.9578 4.2689 5.2376 2.7798 4.2469 4.0328 4.4739 2.9221 2.9153 2.9947 2.7810 3.6452 3.4660 2.8357 2.6926 4.5348 3.2256 2.8417 5.9161 5.0072 1.4282 6.2218 6.2038 5.0297 3.6902 4.7739 1.9219 1.9669 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