Gaussian 09 GINC-KIMIK2035 CBGUSER 000216153 EM64L-G09RevD.01 22-Nov-2017 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 378.6990031999997 0 1 AuxInfo=1/0/N:13,15,19,20,26,27,23,24,21,22,11,7,8,9,10,12,14,17,28,25,18,16,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:54ClFOO1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s3s12;s13;s4s15;s16;s3;s17;s17;s18;s18;s19;s20;s2s23s24;s21;s22;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24203.inp" -scrdir="/scratch/" chk=000216153.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 000216153 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 35 19 16 16 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 3 1 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 25 14 18 16 7 8 11 9 10 12 9 29 30 10 31 32 33 34 35 36 13 37 38 14 39 40 15 41 42 43 44 16 45 46 17 19 20 21 22 23 47 24 48 26 49 27 50 25 51 25 52 28 53 28 54 1.7251 1.3327 1.4636 1.372 1.2145 1.5002 1.5015 1.5018 1.4997 1.5001 1.4959 1.5416 1.1121 1.1125 1.5419 1.1107 1.1121 1.1113 1.1118 1.1123 1.1106 1.5371 1.1127 1.1122 1.5364 1.1119 1.1117 1.5319 1.1113 1.1082 1.1018 1.1021 1.5091 1.1162 1.1078 1.4985 1.4026 1.407 1.4016 1.414 1.3966 1.0917 1.3952 1.0961 1.3991 1.0853 1.3886 1.0881 1.3987 1.0889 1.3982 1.0893 1.3942 1.0908 1.4031 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 13 13 37 6 6 6 14 14 39 11 11 11 15 15 41 3 3 3 12 12 43 13 13 13 16 16 45 4 4 15 16 16 19 3 3 21 17 17 23 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 2 2 23 21 21 28 22 22 28 1 1 26 3 5 5 5 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 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 8 11 11 10 12 12 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 44 43 44 44 16 45 46 45 46 46 15 17 17 19 20 20 21 22 22 23 47 47 24 48 48 26 49 49 27 50 50 25 51 51 25 52 52 23 24 24 28 53 53 28 54 54 26 27 27 118.2849 109.3381 111.3098 110.2898 109.8028 111.4304 111.1768 109.5513 112.8023 108.2678 109.6534 109.1895 107.2903 109.2656 108.4279 112.8778 109.1226 109.6176 107.4503 109.2555 108.3234 112.824 109.127 109.6748 107.5582 109.2757 112.7683 108.4291 109.5848 109.3583 107.3577 110.9568 107.8814 112.8733 109.2322 109.2493 106.4906 106.3223 114.3337 111.5557 109.8673 109.228 105.5024 112.0694 110.688 109.3835 109.3422 109.97 105.1602 102.1498 108.8055 109.2813 113.0241 112.4627 110.6905 112.0028 108.7334 110.3136 109.7289 110.5135 105.3163 122.4551 120.324 117.2185 122.6041 117.4905 119.9008 125.4483 112.6667 121.8849 120.5272 120.4992 118.9723 120.7366 119.0094 120.2534 118.6376 121.7123 119.65 118.8992 119.3849 121.7159 117.928 120.8365 121.2354 117.6921 120.898 121.4094 118.3382 118.4509 123.2109 119.3938 120.1193 120.4868 119.1377 120.6096 120.2528 119.1448 118.8084 122.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 18 18 18 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 13 13 45 45 46 46 4 4 15 15 16 16 20 20 16 16 19 19 3 3 22 22 3 3 21 21 17 17 47 47 17 17 48 48 18 18 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 54 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 14 14 14 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 12 43 44 21 22 9 29 30 9 29 30 10 31 32 10 31 32 13 37 38 13 37 38 7 33 34 7 33 34 8 35 36 8 35 36 14 39 40 14 39 40 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 15 41 42 15 41 42 15 41 42 3 43 44 3 43 44 3 43 44 16 45 46 16 45 46 16 45 46 4 17 4 17 4 17 19 20 19 20 23 47 23 47 24 48 24 48 26 49 26 49 27 50 27 50 25 51 25 51 25 52 25 52 28 53 28 53 28 54 28 54 2 24 2 24 2 23 2 23 1 27 1 27 1 26 1 26 -178.3404 61.9269 -59.0407 -0.2462 179.8584 -60.3554 62.0879 -179.338 177.5465 -60.0102 58.5639 60.4654 179.2972 -61.7774 -176.8261 -57.9943 60.9311 -70.1752 170.2076 52.8315 168.2793 48.6621 -68.714 -59.8107 -178.5812 62.4615 176.561 57.7905 -61.1668 60.1074 -62.0265 179.2297 -176.1161 61.7501 -56.9938 -141.644 96.9518 -22.6547 95.5113 -25.8929 -145.4994 59.8456 178.1149 -64.2977 -64.4549 53.8143 171.4017 178.2573 -63.4735 54.1139 -60.2378 63.7896 -178.7824 -178.6368 -54.6094 62.8186 63.9417 -172.0308 -54.6029 -60.7288 61.6242 177.0412 58.0774 -179.5696 -64.1526 174.1981 -63.4489 51.9681 -173.396 -56.6667 69.5702 -49.1779 67.5514 -166.2117 66.1004 -177.1703 -50.9334 171.254 49.8216 -65.2001 48.1383 -73.294 171.6843 -66.8509 171.7168 56.6951 -6.4347 173.0022 114.423 -66.1401 -129.8681 49.5688 -162.2738 16.9483 18.2767 -162.5012 179.7403 0.1543 0.5363 -179.0496 179.96 -0.3138 -0.7959 178.9302 -179.8731 0.2221 0.0133 -179.8915 179.8754 -0.1621 -0.0243 179.9382 0.0074 -179.893 179.5996 -0.3008 0.4919 -179.7634 -179.2309 0.5139 0.0233 -179.9682 179.9301 -0.0614 -0.0016 179.9862 -179.9631 0.0246 179.7779 -0.3164 -0.3221 179.5836 179.9733 0.0677 0.2299 -179.6757 179.961 -0.0501 -0.0475 179.9414 -179.9722 0.0389 0.04 -179.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126918 LenC2= 17145 LenP2D= 51715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.50D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00239 0.00289 0.00365 0.00479 0.00524 0.00624 0.00670 0.00721 0.00736 0.00847 0.01369 0.01647 0.01827 0.01983 0.02021 0.02026 0.02069 0.02071 0.02081 0.02087 0.02097 0.02100 0.02107 0.02113 0.02114 0.02120 0.02124 0.02130 0.02137 0.02139 0.02170 0.02523 0.03218 0.03704 0.04098 0.04201 0.04322 0.04418 0.04558 0.04711 0.04826 0.05312 0.05378 0.05392 0.05466 0.05557 0.05584 0.05795 0.06046 0.06226 0.07541 0.08194 0.08763 0.08822 0.08841 0.08864 0.08968 0.09038 0.09350 0.09607 0.09674 0.10875 0.12203 0.12567 0.12587 0.12859 0.13025 0.13385 0.14509 0.15563 0.15957 0.15972 0.15995 0.16000 0.16007 0.16030 0.16040 0.16066 0.16510 0.19045 0.19795 0.20290 0.20589 0.21893 0.22000 0.22019 0.22252 0.22711 0.23085 0.23560 0.24037 0.24316 0.24737 0.24991 0.24998 0.25119 0.25384 0.25911 0.27180 0.28052 0.28534 0.28851 0.29241 0.29587 0.29827 0.30128 0.30893 0.31480 0.31840 0.32052 0.32303 0.32325 0.32360 0.32370 0.32377 0.32392 0.32413 0.32431 0.32447 0.32495 0.32523 0.32543 0.32568 0.32775 0.32840 0.33018 0.33234 0.33443 0.33471 0.33923 0.34068 0.34304 0.34662 0.34726 0.34749 0.34913 0.35003 0.35128 0.35719 0.37727 0.41159 0.41403 0.41857 0.42068 0.44854 0.45034 0.45594 0.45936 0.45961 0.46321 0.46662 0.49623 0.52497 0.53802 0.95005 RFO step: Lambda=-1.74113153D-08. 1 2 3 0.00408369 0.00000524 0.00000000 0.00000245 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.45235 2.65821 2.78573 2.64778 2.39655 2.80675 2.80490 2.80808 2.80475 2.80504 2.79866 2.90505 2.11528 2.08655 2.90426 2.09046 2.11522 2.08909 2.11493 2.11577 2.08913 2.91826 2.09455 2.11557 2.90085 2.10861 2.08771 2.90734 2.08755 2.09103 2.09587 2.09248 2.88489 2.10170 2.09594 2.84618 2.68651 2.68825 2.67945 2.68039 2.66498 2.06735 2.65888 2.06857 2.67342 2.06621 2.66042 2.06723 2.65721 2.06663 2.66026 2.06670 2.65550 2.06720 2.66637 2.06682 2.05771 1.92066 1.97570 1.96471 1.92346 1.98300 1.97371 1.93042 1.93787 1.90729 1.90050 1.90238 1.88450 1.92664 1.89682 1.94769 1.90859 1.89731 1.88609 1.92649 1.89804 1.94914 1.90636 1.89630 1.88675 1.92793 1.93881 1.90930 1.89924 1.90602 1.88170 1.96841 1.87115 1.94572 1.90578 1.90561 1.86362 1.92384 1.96821 1.90464 1.90381 1.89404 1.86719 1.94854 1.94030 1.89932 1.90640 1.92528 1.84111 1.85612 1.91433 1.92817 1.94209 1.92351 1.89961 1.98663 1.88415 1.92841 1.90782 1.90871 1.84231 2.11700 2.09344 2.07264 2.14008 2.06472 2.07834 2.17345 2.01388 2.09585 2.10817 2.09963 2.07536 2.11223 2.05845 2.11251 2.08908 2.11829 2.07581 2.09840 2.07437 2.11041 2.06113 2.12826 2.09379 2.05872 2.12951 2.09495 2.06696 2.06845 2.14777 2.08405 2.09746 2.10168 2.07783 2.10246 2.10289 2.08285 2.07918 2.12116 -3.12972 1.05155 -1.04247 0.00578 -3.13522 -1.00754 1.10443 -3.10189 3.06025 -1.11096 0.96590 1.00889 3.10199 -1.10305 -3.05277 -0.95968 1.11847 -1.24367 2.94123 0.90743 2.84755 0.74926 -1.28454 -1.00440 -3.09543 1.10713 3.04314 0.95211 -1.12851 1.00884 -1.10048 3.10744 -3.03361 1.14025 -0.93502 -2.60187 1.54898 -0.52345 1.47181 -0.66053 -2.73295 1.00781 3.09381 -1.13492 -1.12618 0.95981 3.01426 3.10511 -1.09208 0.96237 -1.01386 1.11888 -3.11442 -3.09985 -0.96711 1.08278 1.12783 -3.02262 -0.97273 -1.00381 1.12988 -3.13296 1.07448 -3.07502 -1.05468 3.10614 -1.04335 0.97699 -3.04480 -0.96090 1.14809 -0.87489 1.20901 -2.96519 1.15352 -3.04577 -0.93678 2.91074 0.78948 -1.21701 0.75770 -1.36356 2.91313 -1.25831 2.90361 0.89712 -0.11887 3.03882 1.98919 -1.13631 -2.28496 0.87272 -3.07602 0.05583 0.04971 -3.10163 3.13203 -0.00182 0.00026 -3.13359 -3.13518 0.00461 -0.00298 3.13681 -3.14026 0.00333 0.00071 -3.13888 3.13990 -0.00131 -0.00113 3.14085 0.00231 -3.13826 3.13626 -0.00431 0.00298 -3.13942 -3.13676 0.00403 0.00031 -3.14013 3.13995 -0.00049 0.00050 -3.14094 -3.14149 0.00026 3.13976 -0.00234 -0.00283 3.13825 3.14080 -0.00028 0.00000 -3.14108 3.14097 -0.00095 -0.00178 3.13949 -3.14137 0.00055 0.00007 -3.14120 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00001 0.00005 -0.00006 -0.00005 0.00005 0.00000 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00008 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00006 -0.00003 -0.00002 0.00005 -0.00052 -0.00057 -0.00047 0.00039 0.00035 -0.00011 -0.00010 -0.00012 -0.00035 -0.00033 -0.00036 0.00018 0.00015 0.00019 0.00029 0.00026 0.00030 -0.00092 -0.00084 -0.00086 -0.00102 -0.00094 -0.00096 0.00004 0.00000 0.00005 0.00047 0.00043 0.00048 0.00005 0.00007 0.00007 -0.00055 -0.00052 -0.00053 -0.00187 -0.00203 -0.00192 -0.00137 -0.00153 -0.00142 0.00004 0.00007 0.00008 0.00003 0.00005 0.00006 0.00003 0.00006 0.00007 -0.00020 -0.00022 -0.00025 -0.00016 -0.00018 -0.00022 -0.00019 -0.00020 -0.00024 0.00010 0.00002 0.00006 0.00006 -0.00002 0.00002 0.00008 0.00000 0.00004 -0.00030 -0.00034 -0.00028 -0.00020 -0.00025 -0.00019 -0.00014 -0.00018 -0.00012 0.00168 0.00139 0.00144 0.00179 0.00150 0.00155 0.00176 0.00147 0.00153 0.00135 0.00125 0.00152 0.00141 0.00149 0.00139 0.00015 0.00007 0.00025 0.00017 -0.00013 -0.00019 -0.00006 -0.00012 0.00010 0.00005 0.00003 -0.00002 -0.00001 0.00005 0.00003 0.00009 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00007 0.00009 0.00013 0.00003 0.00005 0.00008 0.00010 -0.00001 0.00001 -0.00007 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00006 -0.00006 -0.00008 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00001 3.45250 2.65838 2.78574 2.64781 2.39663 2.80673 2.80489 2.80809 2.80482 2.80512 2.79879 2.90503 2.11529 2.08656 2.90425 2.09046 2.11521 2.08909 2.11494 2.11578 2.08911 2.91829 2.09454 2.11554 2.90078 2.10865 2.08770 2.90729 2.08756 2.09102 2.09586 2.09248 2.88485 2.10164 2.09599 2.84610 2.68653 2.68823 2.67945 2.68036 2.66497 2.06735 2.65891 2.06857 2.67342 2.06621 2.66045 2.06723 2.65720 2.06662 2.66023 2.06669 2.65548 2.06720 2.66634 2.06681 2.05763 1.92061 1.97569 1.96492 1.92333 1.98266 1.97367 1.93040 1.93788 1.90728 1.90052 1.90241 1.88447 1.92655 1.89683 1.94773 1.90860 1.89732 1.88610 1.92654 1.89802 1.94908 1.90638 1.89631 1.88674 1.92796 1.93879 1.90934 1.89921 1.90601 1.88169 1.96833 1.87118 1.94573 1.90574 1.90569 1.86362 1.92397 1.96818 1.90445 1.90388 1.89403 1.86722 1.94843 1.94026 1.89943 1.90641 1.92531 1.84111 1.85609 1.91427 1.92814 1.94218 1.92358 1.89957 1.98667 1.88413 1.92839 1.90804 1.90852 1.84228 2.11699 2.09348 2.07261 2.13995 2.06485 2.07835 2.17344 2.01388 2.09586 2.10818 2.09966 2.07532 2.11223 2.05843 2.11253 2.08907 2.11832 2.07579 2.09842 2.07442 2.11035 2.06108 2.12832 2.09379 2.05867 2.12953 2.09498 2.06692 2.06842 2.14785 2.08402 2.09745 2.10171 2.07778 2.10245 2.10295 2.08281 2.07916 2.12121 -3.13024 1.05097 -1.04293 0.00618 -3.13487 -1.00765 1.10433 -3.10202 3.05991 -1.11130 0.96554 1.00907 3.10213 -1.10286 -3.05248 -0.95942 1.11878 -1.24459 2.94039 0.90657 2.84653 0.74832 -1.28550 -1.00436 -3.09543 1.10718 3.04361 0.95254 -1.12804 1.00889 -1.10041 3.10750 -3.03416 1.13973 -0.93554 -2.60374 1.54695 -0.52537 1.47044 -0.66206 -2.73437 1.00785 3.09388 -1.13485 -1.12616 0.95986 3.01433 3.10514 -1.09202 0.96244 -1.01406 1.11866 -3.11467 -3.10001 -0.96729 1.08256 1.12764 -3.02282 -0.97297 -1.00371 1.12990 -3.13290 1.07454 -3.07504 -1.05466 3.10622 -1.04336 0.97703 -3.04510 -0.96124 1.14781 -0.87510 1.20876 -2.96537 1.15338 -3.04595 -0.93690 2.91242 0.79087 -1.21557 0.75949 -1.36206 2.91468 -1.25655 2.90509 0.89865 -0.11752 3.04006 1.99071 -1.13490 -2.28347 0.87411 -3.07587 0.05590 0.04996 -3.10146 3.13189 -0.00201 0.00020 -3.13370 -3.13508 0.00466 -0.00296 3.13678 -3.14027 0.00338 0.00075 -3.13879 3.13991 -0.00127 -0.00116 3.14085 0.00234 -3.13819 3.13635 -0.00418 0.00301 -3.13938 -3.13668 0.00412 0.00030 -3.14013 3.13989 -0.00054 0.00050 -3.14092 -3.14151 0.00025 3.13977 -0.00231 -0.00286 3.13825 3.14076 -0.00034 -0.00006 -3.14116 3.14096 -0.00097 -0.00180 3.13945 -3.14136 0.00057 0.00007 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.019318 0.004084 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.141133e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 25 14 18 16 7 8 11 9 10 12 9 29 30 10 31 32 33 34 35 36 13 37 38 14 39 40 15 41 42 43 44 16 45 46 17 19 20 21 22 23 47 24 48 26 49 27 50 25 51 25 52 28 53 28 54 1.8269 1.4067 1.4741 1.4011 1.2682 1.4853 1.4843 1.486 1.4842 1.4844 1.481 1.5373 1.1194 1.1042 1.5369 1.1062 1.1193 1.1055 1.1192 1.1196 1.1055 1.5443 1.1084 1.1195 1.5351 1.1158 1.1048 1.5385 1.1047 1.1065 1.1091 1.1073 1.5266 1.1122 1.1091 1.5061 1.4216 1.4226 1.4179 1.4184 1.4102 1.094 1.407 1.0946 1.4147 1.0934 1.4078 1.0939 1.4061 1.0936 1.4078 1.0936 1.4052 1.0939 1.411 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 13 13 37 6 6 6 14 14 39 11 11 11 15 15 41 3 3 3 12 12 43 13 13 13 16 16 45 4 4 15 16 16 19 3 3 21 17 17 23 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 2 2 23 21 21 28 22 22 28 1 1 26 3 5 5 5 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 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 8 11 11 10 12 12 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 44 43 44 44 16 45 46 45 46 46 15 17 17 19 20 20 21 22 22 23 47 47 24 48 48 26 49 49 27 50 50 25 51 51 25 52 52 23 24 24 28 53 53 28 54 54 26 27 27 117.8978 110.0456 113.199 112.5696 110.2059 113.6175 113.0853 110.605 111.0317 109.2796 108.8907 108.9982 107.9736 110.3881 108.68 111.5942 109.3542 108.7079 108.065 110.3797 108.7494 111.6774 109.2265 108.65 108.1025 110.4625 111.0854 109.3949 108.8182 109.2072 107.8137 112.7817 107.2092 111.4815 109.1934 109.1832 106.7777 110.2277 112.7703 109.1279 109.0803 108.5205 106.9821 111.6433 111.1708 108.8229 109.2285 110.3104 105.4876 106.3479 109.6832 110.4761 111.2734 110.2087 108.8397 113.8258 107.9538 110.4896 109.3103 109.3611 105.5568 121.2953 119.945 118.7533 122.6177 118.2997 119.0803 124.5294 115.387 120.0836 120.7895 120.2999 118.9092 121.0218 117.9404 121.0377 119.6953 121.3692 118.9354 120.2297 118.8528 120.9175 118.094 121.9406 119.9654 117.9558 122.0122 120.032 118.4283 118.5134 123.0583 119.407 120.1755 120.4175 119.0508 120.4623 120.4869 119.3383 119.1282 121.5335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 18 18 18 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 13 13 45 45 46 46 4 4 15 15 16 16 20 20 16 16 19 19 3 3 22 22 3 3 21 21 17 17 47 47 17 17 48 48 18 18 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 14 14 14 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 12 43 44 21 22 9 29 30 9 29 30 10 31 32 10 31 32 13 37 38 13 37 38 7 33 34 7 33 34 8 35 36 8 35 36 14 39 40 14 39 40 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 15 41 42 15 41 42 15 41 42 3 43 44 3 43 44 3 43 44 16 45 46 16 45 46 16 45 46 4 17 4 17 4 17 19 20 19 20 23 47 23 47 24 48 24 48 26 49 26 49 27 50 27 50 25 51 25 51 25 52 25 52 28 53 28 53 28 54 28 54 2 24 2 24 2 23 2 23 1 27 1 27 1 26 1 -179.32 60.2491 -59.7289 0.3313 -179.6346 -57.7278 63.279 -177.7255 175.3397 -63.6535 55.342 57.8054 177.7308 -63.1999 -174.911 -54.9855 64.0838 -71.2571 168.5198 51.9918 163.1526 42.9295 -73.5984 -57.5481 -177.355 63.4338 174.359 54.5521 -64.6591 57.8024 -63.0529 178.043 -173.8131 65.3316 -53.5725 -149.0761 88.7498 -29.9913 84.3288 -37.8453 -156.5865 57.7435 177.2622 -65.0264 -64.5255 54.9932 172.7046 177.9097 -62.5716 55.1398 -58.09 64.107 -178.4432 -177.6084 -55.4114 62.0384 64.6199 -173.1831 -55.7333 -57.514 64.7376 -179.5055 61.5629 -176.1855 -60.4286 177.9688 -59.7797 55.9772 -174.4542 -55.0555 65.7807 -50.1276 69.2711 -169.8926 66.0916 -174.5098 -53.6735 166.7733 45.234 -69.7297 43.413 -78.1262 166.91 -72.0959 166.3649 51.4011 -6.8106 174.1113 113.9722 -65.1058 -130.9187 50.0032 -176.2428 3.1986 2.8481 -177.7105 179.4519 -0.104 0.0148 -179.5412 -179.6325 0.2642 -0.1709 179.7258 -179.9235 0.191 0.0409 -179.8445 179.9031 -0.0749 -0.0645 179.9576 0.1326 -179.8091 179.6947 -0.247 0.1706 -179.8757 -179.7229 0.2308 0.0178 -179.9164 179.9061 -0.0281 0.0286 -179.9627 -179.9939 0.0148 179.8949 -0.1342 -0.1622 179.8087 179.9547 -0.0161 0.0001 -179.9708 179.9642 -0.0545 -0.1018 179.8795 -179.9875 0.0313 0.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.6990031999997 AuxInfo=1/0/N:13,15,19,20,26,27,23,24,21,22,11,7,8,9,10,12,14,17,28,25,18,16,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:54ClFOO1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s3s12;s13;s4s15;s16;s3;s17;s17;s18;s18;s19;s20;s2s23s24;s21;s22;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155861 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-0.49549 -0.23230 -0.72121 0.25416 0.11686 0.29901 0.03900 0.29741 0.14882 0.36162 -0.54536 -0.85643 -0.22226 0.24371 -0.14445 1.96838 -0.75380 0.05389 0.76177 0.28608 1.17017 0.98465 0.68791 0.00775 0.31843 0.02048 0.02879 -0.05045 0.29035 -0.05890 0.19110 0.55390 -0.46918 0.17818 -0.27428 0.21620 -0.05442 0.79407 -0.06864 -0.35649 0.08579 0.05479 -0.42873 -0.09743 -0.07417 -0.13074 0.20702 -0.35553 0.09568 0.22986 0.01429 -0.17392 0.36521 -0.24935 0.16297 -2.03679 0.50226 -1.26046 1.76348 1.11474 0.95332 1.05938 -0.07457 0.14716 -0.01842 -0.32982 -0.09674 -0.06937 -0.17640 0.02853 -0.07347 1.16857 0.13717 0.12739 0.18678 -0.12255 -0.13716 -0.19328 -0.02068 0.02013 -0.01283 -0.05626 0.00529 0.03755 -0.08478 0.12208 0.03913 -0.16009 -0.34349 -0.11038 0.75298 -0.06468 -0.59285 -0.17010 -0.82116 -0.14235 0.30155 -0.72908 0.38964 0.44693 -1.68285 0.72482 0.37043 -0.78683 0.04856 -0.39938 0.23781 0.68159 0.22582 0.50652 -0.78712 0.47596 0.30552 -0.03178 -0.56942 -1.99248 0.28819 0.37740 -0.32776 0.41582 -0.08757 -0.68438 -2.17948 0.25918 0.37895 1.45199 -0.41814 1.23911 0.11834 2.25758 0.30478 0.21152 0.15032 0.09124 -0.00945 -0.33601 -0.00047 0.00049 -0.01063 -0.09563 -0.27605 -0.08720 -0.00087 0.00542 -0.03079 -0.07977 -0.02199 0.00192 0.00517 -0.12989 -0.00257 0.01956 -0.02079 -0.02752 0.01886 0.02575 0.00112 0.00100 -0.00117 -0.00295 0.01497 0.00046 0.06876 -0.00654 0.00172 -0.00009 -0.04128 0.00001 -0.05626 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.5460 0.5522 2.0320 2.6123 -223.8147 -171.3376 -171.8221 -4.1883 6.3458 5.4974 -34.8232 17.6539 17.1693 -4.1883 6.3458 5.4974 633.1414 -8.5862 9.9337 -1.4157 69.2045 -2.5624 89.8936 -3.6902 14.1624 -1.2001 -43217.2072 -2637.6735 -783.6297 -50.0652 -23.6067 -70.6397 -64.3655 236.2593 -82.4879 -6916.4036 -6604.0023 -577.0639 237.9092 189.5430 -147.2696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6990031999997 AuxInfo=1/0/N:13,15,19,20,26,27,23,24,21,22,11,7,8,9,10,12,14,17,28,25,18,16,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:54ClFOO1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s3s12;s13;s4s15;s16;s3;s17;s17;s18;s18;s19;s20;s2s23s24;s21;s22;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3613574 0.0329299 0.0311101 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= 291 291 291 291 292 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 25200 NPrTT= 126918 LenC2= 17145 LenP2D= 51609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.83D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 289 291 291 292 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1671.64904174290 -1671.72856327515 -0.079521532257 -1671.99222018607 -0.263656910920 -1671.95443536966 0.037784816413 -1672.08291050359 -0.128475133933 -1672.08638036128 -0.003469857689 -1672.08706479470 -0.000684433418 -1672.08721206828 -0.000147273578 -1672.08721996943 -0.000007901154 -1672.08735739471 -0.000137425274 -1672.08736295407 -0.000005559360 -1672.08736064204 0.000002312027 -1672.08736366983 -0.000003027794 -1672.08736374451 -0.000000074673 -1672.08736374697 -0.000000002458 -1672.08736374716 -0.000000000196 -1672.08736374722 -0.000000000060 -1672.08736375 17 1.665799688121e+03 -8.767649958682e+03 3.006102997404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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. 6.08226570e-01 2.17264553e-01 7.99449077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 9 8 8 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 1 1 -0.047883450 0.000542237 0.004872650 0.036066176 -0.046298894 0.006100652 0.009918838 -0.002098908 -0.001719445 0.014012134 0.051092540 -0.055281414 -0.007334258 0.014946216 0.004893477 0.011827858 -0.016101388 -0.004924590 0.008388125 -0.010540866 -0.002637513 0.005789565 -0.010745737 -0.000347382 -0.004558019 0.010841144 0.000527028 -0.006544467 0.011152600 0.000376804 0.002955974 -0.007577394 0.000545195 -0.001976743 0.015524688 0.001297937 -0.000680766 0.004844840 -0.002469852 0.002559980 -0.016541624 -0.006338854 -0.011163120 0.000273750 0.003591729 -0.008468153 -0.047453070 0.048537776 -0.003287421 0.008507012 -0.003510996 -0.001774870 -0.012431812 -0.003552852 -0.007776008 -0.001803295 0.006739043 0.005485508 0.006414133 -0.006786441 0.003757241 0.003104675 0.000543567 0.000582959 0.002514842 0.000618499 -0.003405984 -0.002179894 0.002200713 0.002403715 0.003915115 -0.003345446 -0.023162062 0.028280312 -0.003090094 -0.002463739 0.005945136 0.002122793 -0.005024381 -0.006477055 -0.001510330 0.023880704 -0.000436717 -0.002504216 -0.002316344 0.002149416 0.002837103 -0.004549670 -0.000951152 0.002397395 0.000122174 0.000217949 -0.002524773 -0.001242612 0.002639879 -0.002460565 0.000561964 -0.000305744 0.003210939 0.001680746 -0.002542177 0.002053900 0.002133997 -0.001876009 -0.002497234 0.001481686 0.000345506 -0.001578380 -0.001430025 -0.001028797 -0.002396279 -0.004095129 0.002017197 -0.001445734 0.000894962 0.001768256 0.002923839 0.000300826 0.004509077 0.003617151 0.001765718 0.000044091 0.004237667 -0.000569660 -0.000621794 0.000138452 0.003407139 0.003761399 0.003177859 0.003323422 0.004251396 -0.000259924 0.001258167 0.003229994 0.000473622 0.001457298 -0.000877806 -0.000156326 -0.001427900 0.000354286 0.000900560 -0.001736089 -0.000088418 0.000887209 0.003094782 0.004333970 0.001124056 0.002479784 -0.002132125 -0.000881643 0.001568559 -0.003857155 0.000940769 0.003224985 -0.002595281 -0.000021786 -0.001729638 0.001511499 0.000619199 -0.001784478 -0.001470045 -0.000265513 0.055281414 0.011550769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1672.10883950362 -1672.10889454714 -0.000055043518 -1672.10889445640 0.000000090733 -1672.10889473001 -0.000000273609 -1672.10889479951 -0.000000069492 -1672.10889481325 -0.000000013746 -1672.10889481404 -0.000000000789 -1672.10889481412 -0.000000000079 -1672.10889481409 0.000000000029 -1672.10889481 9 1.664794825690e+03 -8.732208342231e+03 2.988870433272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5.369040 6.417520 16.519666 16.516711 16.579729 34.857475 57.408292 57.408166 57.410353 57.403730 57.405578 57.407006 57.407511 57.407666 57.407869 57.409074 57.409349 57.384129 57.393082 57.397054 57.386952 57.388272 57.395494 57.391617 57.394578 57.380994 57.380965 57.382564 80.073014 80.072868 105.844770 105.841819 135.435123 561.912778 1.664794825690D+03 PT7799.900S 2017-11-22T23:12:08.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74380 1.22406 0.97417 1.01020 1.08470 0.92519 1.78339 1.80340 1.80241 0.22828 0.22703 0.22764 0.68398 0.93454 0.91610 0.53122 0.95782 0.96595 1.13092 0.86136 1.02436 0.90458 1.31196 1.23603 1.40036 0.42295 0.38011 0.49098 1.13228 0.85938 0.94172 0.90027 1.00377 1.15427 1.29538 0.18491 0.33577 0.45117 1.13244 0.85923 0.97227 0.84646 1.19867 1.14159 1.06640 0.39847 0.30611 0.26666 1.15954 0.83074 0.83883 0.78726 0.95483 1.12493 0.89033 0.14858 0.32594 0.04170 1.15951 0.83076 0.83787 0.77859 0.95667 1.12826 0.89220 0.14906 0.32961 0.03375 1.17433 0.81415 0.73050 0.63722 0.91064 0.90391 0.81506 0.13079 0.15406 0.08987 1.17435 0.81415 0.73184 0.63042 0.84632 0.91049 0.86872 0.09728 0.14713 0.14263 1.17435 0.81416 0.73238 0.63800 0.84592 0.91122 0.86632 0.10579 0.16061 0.14492 1.17435 0.81414 0.73199 0.63948 0.90848 0.90543 0.81030 0.14013 0.17206 0.08976 1.17436 0.81416 0.73065 0.63451 0.84874 0.86115 0.91123 0.07739 0.14938 0.15043 1.17434 0.81412 0.73270 0.65747 0.82520 0.86532 0.94045 0.04665 0.14394 0.17317 1.17426 0.81418 0.72008 0.64724 0.87317 0.87727 0.91810 0.12246 0.12911 0.17452 1.17445 0.81404 0.75316 0.61835 0.81572 0.80403 0.95986 0.06044 0.10245 0.21925 1.17421 0.81413 0.72272 0.64689 0.89780 0.90278 0.90017 0.12021 0.14690 0.18671 1.17455 0.81372 0.79141 0.32166 0.85092 0.83904 0.80821 0.11048 0.07702 0.09851 1.17432 0.81382 0.75333 0.45699 0.89790 0.89364 0.83590 -0.09549 -0.09469 0.06531 1.17441 0.81405 0.77966 0.26088 0.77875 0.95248 0.82614 -0.05095 -0.08156 0.16749 1.17437 0.81398 0.75373 0.55242 0.92150 0.89646 0.80594 0.17668 0.02184 0.19122 1.17439 0.81399 0.75545 0.54809 0.89531 0.91648 0.80183 0.06910 0.16022 0.19254 1.17427 0.81417 0.74773 0.50577 0.92470 0.91561 0.81923 0.02840 0.15291 0.26337 1.17433 0.81410 0.75161 0.53461 0.92385 0.91548 0.79973 0.05387 0.16669 0.23651 1.17430 0.81410 0.74789 0.54210 0.88681 0.92619 0.83673 0.08244 0.18432 0.22261 1.17431 0.81411 0.74902 0.54656 0.93034 0.88818 0.82990 0.19114 0.06895 0.20593 1.17446 0.81395 0.78835 0.26986 0.85632 0.78554 0.87756 -0.00980 0.01365 0.08820 1.17435 0.81405 0.75084 0.52027 0.92058 0.91789 0.79006 0.01941 0.07474 0.21712 1.17437 0.81409 0.75436 0.49643 0.93029 0.91363 0.78419 0.02558 0.07924 0.20778 1.17434 0.81403 0.75106 0.60780 0.78855 0.95180 0.86835 -0.05814 0.03858 0.23460 0.51163 0.29018 0.51378 0.27498 0.51404 0.28175 0.51175 0.29266 0.51381 0.27633 0.51261 0.29489 0.51204 0.28798 0.51502 0.28319 0.51426 0.28895 0.51493 0.28250 0.51157 0.27187 0.51177 0.26222 0.51051 0.25864 0.51178 0.26538 0.51788 0.26025 0.51578 0.25801 0.49938 0.23832 0.50878 0.25508 0.51813 0.22931 0.50954 0.21323 0.51886 0.22193 0.51356 0.22632 0.51195 0.22804 0.51152 0.22599 0.51402 0.23503 0.51395 0.23216 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 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97450 1.01053 1.08642 0.92885 1.78260 1.80312 1.80189 0.22891 0.22744 0.22788 0.66647 0.92637 0.90697 0.58521 0.97627 0.96761 1.13099 0.86132 1.02652 0.91642 1.31717 1.18869 1.40971 0.45456 0.39144 0.50072 1.13232 0.85937 0.94302 0.90922 0.99412 1.16123 1.27727 0.20334 0.34667 0.44231 1.13254 0.85916 0.97554 0.86882 1.17993 1.14137 1.04345 0.40525 0.33365 0.28751 1.15941 0.83088 0.83047 0.75840 0.97066 1.13743 0.89875 0.14589 0.32595 0.03844 1.15938 0.83092 0.82885 0.74801 0.96788 1.14568 0.90028 0.14193 0.33231 0.03279 1.17432 0.81415 0.73087 0.63322 0.91832 0.90168 0.81683 0.13991 0.15044 0.08317 1.17433 0.81416 0.73210 0.62573 0.84657 0.90864 0.87683 0.10024 0.14233 0.14395 1.17434 0.81417 0.73241 0.63063 0.84495 0.90978 0.87591 0.10738 0.14832 0.14661 1.17433 0.81415 0.73153 0.63425 0.91560 0.90372 0.81369 0.13829 0.16310 0.08379 1.17435 0.81418 0.73101 0.63113 0.84827 0.86317 0.91135 0.07315 0.15051 0.14734 1.17431 0.81414 0.73200 0.64663 0.83098 0.87423 0.93414 0.04415 0.15128 0.16669 1.17426 0.81418 0.72095 0.64529 0.86666 0.87222 0.92778 0.10807 0.12114 0.19602 1.17443 0.81408 0.74890 0.62148 0.82428 0.80918 0.94523 0.06513 0.11389 0.19277 1.17422 0.81414 0.72195 0.65593 0.89389 0.90215 0.89585 0.12097 0.15366 0.17291 1.17465 0.81373 0.79011 0.36848 0.82781 0.83628 0.78674 0.11272 0.05765 0.11318 1.17436 0.81386 0.75200 0.48113 0.86876 0.87983 0.85656 -0.01521 -0.06575 -0.03906 1.17446 0.81408 0.77768 0.28599 0.76905 0.93055 0.83340 -0.04351 -0.05036 0.14108 1.17440 0.81399 0.75354 0.57079 0.87805 0.87937 0.84863 0.18101 0.04130 0.16882 1.17441 0.81401 0.75642 0.55583 0.84901 0.89948 0.85153 0.09783 0.13980 0.18161 1.17432 0.81418 0.74829 0.52082 0.91346 0.89950 0.82402 0.03623 0.16386 0.23444 1.17435 0.81413 0.75084 0.54548 0.90751 0.89913 0.81906 0.05071 0.16807 0.23219 1.17434 0.81411 0.74885 0.54969 0.85858 0.91184 0.86380 0.11021 0.16595 0.18957 1.17434 0.81412 0.74976 0.55620 0.89550 0.88184 0.85539 0.19725 0.07701 0.17038 1.17457 0.81395 0.78583 0.32475 0.83352 0.73556 0.90355 0.03681 0.03130 0.02805 1.17438 0.81407 0.75187 0.53471 0.90565 0.89970 0.80855 0.01318 0.09157 0.21217 1.17439 0.81412 0.75504 0.51188 0.91703 0.89840 0.79801 0.04078 0.10161 0.17468 1.17447 0.81403 0.74746 0.64538 0.74768 0.93073 0.86190 -0.03260 0.03388 0.19401 0.50946 0.29916 0.51641 0.26702 0.51563 0.27903 0.50956 0.30207 0.51559 0.27282 0.51009 0.30393 0.50961 0.29838 0.51707 0.28392 0.51598 0.29044 0.51234 0.28908 0.51060 0.28391 0.51450 0.26157 0.51176 0.25109 0.51218 0.26679 0.51591 0.27119 0.51325 0.26242 0.49918 0.22923 0.50919 0.26525 0.51677 0.22890 0.50832 0.20745 0.51551 0.22888 0.51085 0.23343 0.50918 0.23196 0.50889 0.22960 0.51175 0.23630 0.51156 0.23278 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 Cl F O O 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 H H -0.068887 -0.197554 -0.268856 -0.227224 -0.096288 -0.088027 -0.362908 -0.364885 -0.384503 -0.372451 -0.344457 -0.368552 -0.446564 -0.309371 -0.505676 0.118653 0.293519 0.367567 -0.309898 -0.319938 -0.329121 -0.361461 -0.386936 -0.371786 0.332108 -0.205848 -0.185947 -0.116957 0.191386 0.216572 0.205333 0.188379 0.211589 0.185983 0.192001 0.199015 0.193579 0.198583 0.205491 0.223929 0.237149 0.221025 0.212896 0.224326 0.271587 0.225558 0.254326 0.284238 0.255610 0.255721 0.258856 0.261507 0.251954 0.255657 0.00000 5.41534235e-01 3.26000358e-01 7.77126819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3764 0.8286 1.9753 2.5461 -232.0646 -175.6045 -168.9549 -4.7054 7.4110 6.7232 -39.8566 16.6035 23.2531 -4.7054 7.4110 6.7232 627.3939 21.8875 -10.5580 -13.1515 69.2028 -34.2668 105.7207 0.5715 6.5894 -6.8143 -43736.0032 -3052.3089 -882.8043 -315.7142 273.2893 -105.0018 -45.6871 343.9746 -78.3242 -7058.6204 -6385.5654 -636.6034 381.2631 248.1365 -218.1926 0 -1672.1088948 3.947E-9 9.865E-6 -29.6323963,12.344301,17.2880953,-3.4983859,5.5099188,4.9985583 C01 [X(C22H26Cl1F1N2O2)] 0.5415342 0.3260004 0.7771268 @ -0.000006363 0.000002253 -0.000000044 0.000011133 -0.000019347 -0.000001676 -0.000008061 0.000002030 -0.000000994 -0.000006310 0.000002495 0.000016692 0.000001448 -0.000025799 0.000000748 -0.000002221 0.000029008 0.000010846 -0.000008639 0.000015329 0.000006744 -0.000006154 0.000017207 -0.000000101 0.000006319 -0.000014281 0.000005236 0.000008751 -0.000012448 -0.000004323 0.000005528 0.000015820 -0.000007478 -0.000013286 -0.000012253 -0.000002354 0.000000866 -0.000004841 0.000020717 0.000010325 0.000007677 0.000006929 0.000003064 0.000000407 -0.000035392 0.000006216 -0.000007510 0.000006602 0.000002029 0.000010645 -0.000014430 -0.000010995 0.000007781 0.000005221 -0.000001295 0.000003296 -0.000004481 -0.000009175 -0.000000116 0.000005651 0.000019217 -0.000002918 -0.000005323 0.000020204 -0.000004022 -0.000011204 0.000002066 -0.000020979 0.000008989 0.000017693 -0.000019228 -0.000001462 -0.000023777 0.000040122 -0.000010640 -0.000022629 0.000001027 0.000004328 -0.000026650 -0.000001748 0.000000096 0.000030989 0.000001591 -0.000008054 0.000004330 -0.000003420 -0.000000563 0.000003120 0.000003729 0.000000164 0.000002603 -0.000002477 0.000005388 0.000002897 -0.000010145 0.000004397 0.000000867 0.000002136 -0.000003995 -0.000002383 0.000003578 -0.000003636 -0.000003427 0.000003257 0.000002852 -0.000001103 -0.000004249 0.000002217 -0.000000067 -0.000002991 0.000005322 0.000003325 -0.000005019 0.000008079 0.000001856 -0.000001790 -0.000005555 -0.000001246 0.000003053 -0.000004355 -0.000008032 0.000001756 0.000005130 0.000012030 -0.000002073 -0.000006273 -0.000004621 -0.000004480 -0.000005892 -0.000002309 0.000001631 -0.000000822 0.000009548 -0.000003830 0.000008581 -0.000015966 0.000000387 0.000016856 -0.000000310 -0.000002243 -0.000001680 -0.000000209 0.000003871 0.000000484 0.000001281 -0.000002341 -0.000001587 -0.000002191 0.000004032 -0.000002629 0.000000883 0.000001386 -0.000006334 -0.000005074 0.000004770 -0.000001344 0.000000448 -0.000003055 -0.000001096 0.000003458 0.000003331 -0.000004556 378.6990031999997 AuxInfo=1/0/N:13,15,19,20,26,27,23,24,21,22,11,7,8,9,10,12,14,17,28,25,18,16,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:54ClFOO1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s3s12;s13;s4s15;s16;s3;s17;s17;s18;s18;s19;s20;s2s23s24;s21;s22;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216153 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26ClFN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.6990031999997 0 1 AuxInfo=1/0/N:13,15,19,20,26,27,23,24,21,22,11,7,8,9,10,12,14,17,28,25,18,16,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:54ClFOO1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s3s12;s13;s4s15;s16;s3;s17;s17;s18;s18;s19;s20;s2s23s24;s21;s22;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25328.inp" -scrdir="/scratch/" chk=000216153-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 000216153 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 35 19 16 16 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 1 1 34.9688527 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 3 1 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000072 0.070021 0.023440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2406.4341735812 340 788 340 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H26ClFN2O2 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 0 378.6990031999997 AuxInfo=1/0/N:13,15,19,20,26,27,23,24,21,22,11,7,8,9,10,12,14,17,28,25,18,16,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:54ClFOO1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s3s12;s13;s4s15;s16;s3;s17;s17;s18;s18;s19;s20;s2s23s24;s21;s22;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3613574 0.0329299 0.0311101 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= 25200 NPrTT= 126918 LenC2= 17145 LenP2D= 51609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.83D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 291 291 292 292 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1671.68475820244 -1671.72447921105 -0.039721008609 -1671.98823532621 -0.263756115163 -1671.83236845523 0.155866870980 -1672.09848305766 -0.266114602433 -1672.10720252108 -0.008719463418 -1672.10864345592 -0.001440934840 -1672.10888652868 -0.000243072762 -1672.10889582108 -0.000009292394 -1672.10889290107 0.000002920005 -1672.10889794728 -0.000005046204 -1672.10889562407 0.000002323205 -1672.10889924156 -0.000003617490 -1672.10889931904 -0.000000077481 -1672.10889932314 -0.000000004098 -1672.10889932353 -0.000000000389 -1672.10889932361 -0.000000000079 -1672.10889932357 0.000000000036 -1672.10889932 18 1.664794885698e+03 -8.732208485760e+03 2.988870527158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 939524096 MDV= 939286575 LenX= 939286575 LenY= 939170534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523212 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= 560000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.36D+02 1.15D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.72D+02 3.22D+00. 162 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.02D+00 1.39D-01. 162 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 9.04D-04 4.65D-03. 103 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 1.40D-07 3.48D-05. 9 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.45D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 3.70D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 763 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.115 18.033 255.444 29.269 -1.785 190.111 549.730 46.265 493.940 73.920 -24.508 360.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7701.700S 2017-11-22T23:44:26.000+01:00 -100.69880 -24.28681 -18.79866 -18.75668 -14.00079 -13.99771 -10.00837 -9.99312 -9.97489 -9.96287 -9.95950 -9.93724 -9.93430 -9.93286 -9.93255 -9.93156 -9.93013 -9.92796 -9.92677 -9.92660 -9.92615 -9.92437 -9.92336 -9.92331 -9.92036 -9.91670 -9.90617 -9.89802 -9.17782 -7.00357 -6.98978 -6.98960 -1.11573 -0.97561 -0.95131 -0.86744 -0.83146 -0.80720 -0.80612 -0.75942 -0.72836 -0.71129 -0.70615 -0.70291 -0.69771 -0.69308 -0.66430 -0.64435 -0.61331 -0.58701 -0.58425 -0.58074 -0.57163 -0.55436 -0.53676 -0.53302 -0.50825 -0.50095 -0.49125 -0.48692 -0.45606 -0.45289 -0.44722 -0.44095 -0.43759 -0.43241 -0.42390 -0.41907 -0.41830 -0.41191 -0.41153 -0.40597 -0.40403 -0.40287 -0.39496 -0.39298 -0.38778 -0.37675 -0.36814 -0.36291 -0.36081 -0.35464 -0.34903 -0.34679 -0.34393 -0.33901 -0.33349 -0.33219 -0.32054 -0.31667 -0.31541 -0.31419 -0.30882 -0.30540 -0.30066 -0.29448 -0.29062 -0.28641 -0.26566 -0.26089 -0.25449 -0.24104 -0.23844 -0.20721 -0.19732 -0.17711 -0.17505 -0.10018 -0.06355 -0.05202 -0.03604 -0.01411 -0.01197 0.03759 0.03772 0.06799 0.06984 0.08196 0.08238 0.08685 0.08971 0.09102 0.09153 0.09809 0.10582 0.10738 0.11350 0.11970 0.12337 0.13158 0.13267 0.13379 0.13798 0.13974 0.14344 0.14350 0.14699 0.14900 0.14976 0.15552 0.15723 0.16050 0.16473 0.17591 0.17997 0.18618 0.18980 0.19214 0.19444 0.19687 0.19956 0.20318 0.20434 0.21182 0.21603 0.21856 0.22240 0.23018 0.23170 0.23862 0.24171 0.25254 0.25469 0.25573 0.26407 0.26476 0.28019 0.28901 0.28972 0.29323 0.29350 0.29580 0.30567 0.30894 0.31414 0.32000 0.32355 0.32788 0.32876 0.33824 0.33904 0.34360 0.34623 0.34763 0.34946 0.35149 0.35784 0.36249 0.36543 0.36786 0.37062 0.37632 0.37823 0.38220 0.38485 0.38670 0.39056 0.39536 0.40328 0.40527 0.40608 0.41118 0.41368 0.42156 0.42688 0.43465 0.44343 0.44475 0.45250 0.45828 0.46882 0.47048 0.47721 0.48333 0.48562 0.48995 0.49760 0.50674 0.50850 0.51081 0.51869 0.52767 0.55104 0.57412 0.58252 0.59285 0.60428 0.60461 0.61685 0.61910 0.62237 0.62926 0.63740 0.64939 0.67810 0.68853 0.68946 0.70699 0.72358 0.73741 0.74944 0.78363 0.78602 0.79965 0.81499 0.81632 0.82094 0.83268 0.85260 0.85907 0.87441 0.87632 0.88422 0.88924 0.89328 0.90136 0.90857 0.92796 0.93327 0.93519 0.93831 0.94422 0.94755 0.95413 0.95760 0.96235 0.97586 0.98984 0.99700 1.00810 1.01442 1.02613 1.03412 1.04033 1.07115 1.07508 1.08421 1.08722 1.09344 1.10056 1.11656 1.12967 1.13983 1.14929 1.15870 1.16627 1.19016 1.19452 1.20169 1.20444 1.22880 1.23379 1.24693 1.26544 1.28409 1.30677 1.31656 1.36805 1.39241 1.43103 1.45750 1.47701 1.50035 1.54805 1.59197 1.66295 1.79262 1.91466 5.87886 5.90959 5.91361 8.80550 22.25500 22.27615 22.46115 22.48111 22.49965 22.52050 22.54361 22.55078 22.55833 22.56422 22.57125 22.60235 22.61006 22.63086 22.64863 22.66648 22.66957 22.67637 22.67735 22.68585 22.75443 22.76025 31.52768 31.53465 41.53986 41.55780 52.97606 217.70661 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 Cl F O O 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 H H -0.068890 -0.197559 -0.268846 -0.227213 -0.096137 -0.087955 -0.363037 -0.365008 -0.384478 -0.372515 -0.344417 -0.368442 -0.446689 -0.309453 -0.505807 0.118781 0.293561 0.367571 -0.310025 -0.319999 -0.329133 -0.361439 -0.386936 -0.371778 0.332147 -0.205839 -0.185966 -0.116965 0.191412 0.216600 0.205365 0.188369 0.211566 0.185989 0.192002 0.199012 0.193593 0.198570 0.205456 0.223914 0.237188 0.221070 0.212915 0.224341 0.271613 0.225612 0.254345 0.284229 0.255618 0.255721 0.258854 0.261496 0.251954 0.255662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F O O N N C C C C C C C C C C C C C C C C C C C C C C -0.068890 -0.197559 -0.268846 -0.227213 -0.096137 -0.087955 0.044975 0.028726 0.013077 0.018500 0.047746 0.060927 0.011569 0.127803 -0.008582 0.118781 0.293561 0.367571 -0.055681 -0.035770 -0.073514 -0.105717 -0.128082 -0.110282 0.332147 0.046115 0.069696 -0.116965 0.00000 5.32761113e-01 -3.70856939e-01 -7.62882237e-01 3.77115048e+02 1.80329418e+01 2.55443641e+02 2.92689440e+01 -1.78519885e+00 1.90111064e+02 -15.5244 -2.1950 -0.0009 -0.0008 0.0012 1.5563 8.4198 9.8281 14.5267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7384 8.5076 14.4587 20.7043 26.7801 31.2339 42.3374 61.2100 74.6250 91.8976 105.2601 124.8691 133.4074 147.5365 165.9193 175.6217 207.5172 228.6641 243.2862 249.3930 262.6518 285.6200 299.9390 316.0093 322.2036 338.6810 359.8259 370.6275 374.2413 403.7256 410.7950 415.8176 440.0660 464.3019 477.6757 483.1259 497.5470 499.5590 518.0586 568.9918 582.2905 591.8350 622.9791 624.6422 642.9575 696.2757 717.9358 731.3544 755.3370 762.7549 797.7118 798.6541 808.6021 812.3310 821.4874 823.5489 830.1849 844.1361 849.5145 882.1459 927.6180 932.0632 947.5721 952.1050 961.3075 975.9064 988.6256 990.2973 996.2656 1005.8084 1008.7424 1034.6011 1050.0069 1056.2789 1070.1110 1080.6390 1086.8443 1095.5172 1104.0278 1104.5518 1107.9018 1129.0809 1135.9293 1143.4028 1151.0329 1155.8284 1173.0209 1179.2186 1194.5432 1198.9907 1203.1091 1223.4700 1228.2281 1254.7224 1270.1690 1270.8917 1279.3020 1288.9926 1292.3151 1294.0732 1306.0291 1313.7767 1321.8854 1332.7639 1347.9212 1357.4767 1365.2544 1370.4333 1375.1131 1380.3677 1387.5965 1399.6730 1405.1019 1409.2571 1437.9923 1451.7743 1452.9090 1460.6524 1465.0105 1468.5015 1474.6177 1477.2812 1478.2507 1486.6206 1490.4551 1570.0316 1584.1066 1600.8941 1604.6100 1611.7810 2855.3517 2858.5354 2865.4698 2870.3099 2879.9730 2906.4039 2948.2142 2966.1437 3001.6239 3003.0590 3011.5332 3027.5268 3028.7809 3033.4298 3037.5074 3048.9972 3056.4272 3067.3049 3156.1093 3156.1831 3156.9229 3158.7526 3174.7886 3177.2660 3179.5124 3180.3654 5.3464 8.1568 5.6584 5.7157 3.9400 3.9438 5.3106 5.6852 5.0771 5.6979 5.8534 3.8605 4.4209 2.8484 4.0342 3.4622 3.0319 4.4419 3.6501 2.2280 3.0791 6.2490 3.7810 5.6030 2.5277 3.0307 6.3444 3.3388 6.1142 2.2141 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