Gaussian 09 GINC-KIMIK2064 CBGUSER 000263411 EM64L-G09RevD.01 26-Feb-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 384.2597999999997 0 1 AuxInfo=1/0/N:19,24,22,23,13,20,21,14,29,15,27,16,11,28,17,30,12,10,18,25,26,9,5,6,8,7,3,4,1,2/E:(3,4)(6,7)(27,28)(29,30)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:52O1O1O1O1N2NNNCC3CC3CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12s13;s10;s15;s9;s5s12s16;s9;s17;s17;s20;s21;s22s23;s6;s7s25;s25;s26;s27;s8s28s29;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;s6;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31085.inp" -scrdir="/scratch/" chk=000263411.chk nprocshared=4 mem=3GB #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 000263411 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 29 7 7 8 8 6 18 25 49 26 30 10 11 17 19 12 15 13 31 32 14 18 14 33 34 35 36 16 37 38 18 39 40 20 21 41 42 43 22 44 23 45 24 46 24 47 48 26 27 28 29 50 30 51 30 52 1.2162 1.2368 1.2209 1.2205 1.3868 1.303 1.3752 1.0493 1.4511 1.4667 1.5119 1.5585 1.5294 1.5411 1.3536 1.5093 1.5338 1.1072 1.106 1.4883 1.4826 1.5378 1.106 1.1088 1.111 1.1099 1.5487 1.1052 1.1063 1.5205 1.1059 1.1057 1.4031 1.4044 1.0963 1.096 1.0961 1.398 1.09 1.397 1.089 1.3974 1.089 1.3982 1.089 1.0879 1.4381 1.438 1.4136 1.367 1.0963 1.3858 1.1058 1.4286 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 25 1 1 2 3 3 4 10 10 10 11 11 17 9 9 12 9 9 9 13 13 31 10 10 14 11 11 11 14 14 33 12 12 12 13 13 35 10 10 10 16 16 37 15 15 15 18 18 39 9 9 20 5 5 12 9 9 9 41 41 42 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 6 6 26 7 7 25 25 25 29 26 26 30 27 27 30 8 8 28 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 18 25 49 49 2 26 26 4 30 30 11 17 19 17 19 19 12 15 15 13 31 32 31 32 32 14 18 18 14 33 34 33 34 34 13 35 36 35 36 36 16 37 38 37 38 38 18 39 40 39 40 40 20 21 21 12 16 16 41 42 43 42 43 43 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 26 27 27 25 28 28 29 50 50 30 51 51 30 52 52 28 29 29 119.5722 118.5661 121.6327 119.8012 123.1352 118.8641 118.0007 124.8543 117.5334 117.6123 109.1042 110.6663 108.5559 108.5983 108.9731 110.9086 124.3791 123.346 112.2676 112.6006 109.2008 109.493 109.3647 109.8641 106.1068 125.3207 110.1371 124.5422 111.5956 109.8655 109.6428 109.8605 109.7215 106.0001 110.2959 109.4176 110.6215 110.6017 110.3816 105.4197 104.6829 111.6138 111.1041 111.3785 111.8528 106.3253 105.0584 111.1739 111.1848 111.3624 111.4923 106.6613 121.0494 120.0728 118.8456 121.3549 130.8024 107.8427 111.6838 111.5153 111.355 107.1612 107.0571 107.8291 120.517 120.4099 119.0713 120.5527 120.2498 119.1973 120.2976 119.7405 119.9617 120.258 119.8053 119.9366 119.5213 120.2618 120.2166 120.0496 121.7961 118.1543 123.3524 116.9923 119.6553 121.2451 118.1055 120.6493 120.4019 119.2141 120.3839 119.9891 121.5907 118.4202 120.3288 119.1169 120.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 18 18 6 6 5 5 49 49 1 1 2 2 3 3 4 4 11 11 17 17 19 19 10 10 10 17 17 17 19 19 19 10 10 11 11 19 19 10 10 10 11 11 11 17 17 17 9 9 15 15 9 9 9 12 12 12 9 9 9 31 31 31 32 32 32 10 10 10 18 18 18 10 10 14 14 11 11 11 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 15 15 39 39 40 40 9 9 21 21 9 9 20 20 17 17 44 44 17 17 45 45 20 20 46 46 21 21 47 47 6 6 27 27 6 6 26 26 7 7 25 25 25 25 50 50 26 26 51 51 27 27 52 52 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 6 6 18 18 25 25 25 25 26 26 26 26 30 30 30 30 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 25 49 12 16 26 27 26 27 25 28 25 28 28 29 28 29 12 15 12 15 12 15 13 31 32 13 31 32 13 31 32 20 21 20 21 20 21 41 42 43 41 42 43 41 42 43 14 18 14 18 16 37 38 16 37 38 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 5 16 5 16 12 35 36 12 35 36 12 35 36 18 39 40 18 39 40 18 39 40 5 12 5 12 5 12 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 7 28 7 28 29 50 29 50 30 51 30 51 30 52 30 52 8 29 8 29 8 28 8 28 -179.776 0.1511 -179.9032 0.0014 -179.995 -0.0051 0.0765 -179.9336 179.9964 -0.0139 -0.0089 179.9809 -179.9963 -0.0053 0.0038 179.9948 -14.1106 166.9414 105.3207 -73.6273 -132.7444 48.3076 43.4313 -78.2562 165.9643 -77.2743 161.0383 45.2588 161.804 40.1166 -75.6629 -23.3504 158.738 96.3851 -81.5265 -143.8939 38.1945 168.4762 -71.6518 48.8462 49.7597 169.6317 -69.8703 -69.7369 50.135 170.6331 0.3543 -179.6265 179.4047 -0.5761 178.9566 -60.4361 58.0538 -0.1052 120.502 -121.008 -61.1576 176.7342 60.6207 60.4368 -61.6714 -177.7849 176.5182 54.4101 -61.7035 -15.3746 106.5062 -137.7805 164.6036 -73.5157 42.1977 -179.0404 1.0355 0.9786 -178.9455 44.2998 -76.8781 166.8466 166.4108 45.233 -71.0424 -77.4331 161.3891 45.1137 0.7076 -119.8725 121.4499 -120.0558 119.3641 0.6864 121.1133 0.5333 -118.1444 179.0389 -1.0467 -60.5054 119.4089 58.4995 -121.5861 -178.9018 0.6109 -0.9651 178.5476 178.9258 -0.915 0.9684 -178.8724 0.3328 -179.827 -179.1864 0.6538 -0.3387 179.7701 179.5038 -0.3874 0.3114 -179.894 -179.5284 0.2661 -0.3083 179.897 179.5827 -0.2119 -0.0582 179.9523 179.9515 -0.038 -179.9575 0.0635 0.0326 -179.9464 -179.973 0.0235 0.0171 -179.9864 -0.0057 179.9979 179.9727 -0.0237 -179.9986 0.0105 0.0049 -179.986 179.9925 -0.0165 -0.0109 179.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 312 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 52 52 52 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= 129982 LenC2= 19030 LenP2D= 58131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.07D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00317 0.00420 0.00493 0.00552 0.00809 0.00941 0.01032 0.01106 0.01147 0.01324 0.01389 0.01485 0.01526 0.01626 0.01734 0.01767 0.01881 0.01931 0.01983 0.02034 0.02085 0.02087 0.02097 0.02111 0.02119 0.02121 0.02122 0.02125 0.02155 0.02241 0.02804 0.02903 0.03030 0.03827 0.03888 0.04145 0.04616 0.04812 0.05170 0.05251 0.05342 0.05530 0.05568 0.05685 0.05836 0.05902 0.07481 0.08028 0.08199 0.08244 0.08352 0.08373 0.08667 0.09259 0.09522 0.09630 0.09741 0.10728 0.11967 0.13639 0.14785 0.15890 0.15971 0.16000 0.16000 0.16000 0.16001 0.16004 0.16025 0.16062 0.16105 0.16216 0.17217 0.19075 0.19297 0.21996 0.22005 0.22261 0.22518 0.22726 0.23258 0.23418 0.24011 0.24437 0.24746 0.24837 0.24960 0.25000 0.25011 0.25034 0.25178 0.25486 0.26312 0.27335 0.27828 0.28066 0.28453 0.29302 0.29436 0.30346 0.30863 0.31719 0.32356 0.32500 0.32622 0.32667 0.32764 0.32942 0.32997 0.33022 0.33029 0.33036 0.33065 0.33121 0.33338 0.33728 0.33883 0.34100 0.34140 0.34253 0.34315 0.34888 0.34927 0.34951 0.35066 0.35290 0.36348 0.37231 0.38541 0.40259 0.40323 0.41726 0.41922 0.43087 0.45078 0.45605 0.45890 0.46247 0.46664 0.47822 0.48871 0.49830 0.50229 0.59785 0.69289 0.78027 0.87368 0.95019 0.96318 RFO step: Lambda=-1.13212619D-07. 1 2 0.00066332 0.00000018 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 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 D145 D146 D147 2.43403 2.49510 2.44862 2.44411 2.63484 2.50869 2.59370 1.96842 2.75511 2.78070 2.87799 2.97408 2.93647 2.94704 2.60319 2.87713 2.91829 2.09657 2.08988 2.85238 2.75955 2.92604 2.08977 2.09159 2.09595 2.09047 2.94559 2.09067 2.09163 2.89127 2.09307 2.09254 2.68342 2.68449 2.08681 2.08664 2.08843 2.67086 2.07158 2.66865 2.06979 2.66908 2.07109 2.67171 2.07116 2.07032 2.73618 2.71362 2.66907 2.62700 2.06242 2.64361 2.06530 2.69501 2.06553 2.01237 2.09965 2.17345 2.01008 2.12708 2.08927 2.06683 2.16485 2.05275 2.06558 1.89757 1.93119 1.89845 1.90883 1.88745 1.93936 2.16961 2.16341 1.95015 1.97836 1.88728 1.89492 1.90246 1.92676 1.87067 2.18272 1.91740 2.18291 1.93731 1.91664 1.90943 1.91722 1.91683 1.86503 1.92764 1.90730 1.91423 1.92641 1.94238 1.84396 1.82867 1.94440 1.93982 1.94531 1.95559 1.85237 1.81912 1.95076 1.95144 1.94071 1.94332 1.86056 2.11723 2.10835 2.05622 2.12158 2.25218 1.90937 1.93607 1.95267 1.92133 1.88530 1.87072 1.89526 2.11612 2.08474 2.08232 2.11429 2.09714 2.07175 2.09888 2.08870 2.09561 2.10085 2.08805 2.09429 2.08000 2.10206 2.10112 2.12433 2.10575 2.05310 2.13212 2.03954 2.11153 2.11603 2.04463 2.12252 2.07947 2.09301 2.11071 2.08724 2.12159 2.07436 2.08040 2.08378 2.11900 3.13838 -0.00120 -3.13158 -0.00201 -3.13479 0.00603 0.00497 -3.13740 3.13869 -0.00174 -0.00281 3.13994 -3.14028 0.00095 0.00167 -3.14029 -0.21768 2.91685 1.87895 -1.26971 -2.26925 0.86528 0.76010 -1.35123 2.90787 -1.35033 2.82153 0.79743 2.81864 0.70732 -1.31677 -0.45517 2.74436 1.63470 -1.44896 -2.56607 0.63346 2.93769 -1.23896 0.87007 0.87970 2.98624 -1.18791 -1.21546 0.89108 3.00011 -0.03099 3.12872 3.11691 -0.00656 -3.13569 -1.02999 1.03192 -0.00038 2.10532 -2.11595 -1.08211 3.07769 1.03597 1.02063 -1.10275 3.13871 3.07096 0.94758 -1.09415 -0.24976 1.87264 -2.39677 2.87101 -1.28977 0.72400 -3.14046 0.01104 0.01926 -3.11243 0.77251 -1.33856 2.90304 2.89555 0.78448 -1.25711 -1.34122 2.83091 0.78932 0.00665 -2.09107 2.10786 -2.09845 2.08702 0.00276 2.11180 0.01408 -2.07017 -3.14144 -0.01071 -1.03697 2.09376 1.03510 -2.11736 -3.09051 0.05121 -0.00518 3.13654 3.08820 -0.05462 0.00257 -3.14025 0.00426 -3.13930 -3.13746 0.00216 0.00097 3.14118 -3.13941 0.00079 -0.00058 3.14150 -3.14019 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-0.00002 0.00003 -0.00001 -0.00012 0.00010 0.00002 0.00000 -0.00006 0.00006 -0.00005 -0.00001 0.00006 -0.00025 0.00004 0.00027 -0.00003 -0.00010 -0.00018 -0.00037 -0.00044 -0.00026 -0.00037 -0.00029 -0.00040 0.00008 0.00005 -0.00010 -0.00013 -0.00015 0.00023 -0.00014 0.00024 -0.00009 0.00029 -0.00005 0.00006 0.00007 -0.00007 0.00005 0.00006 -0.00004 0.00007 0.00008 0.00006 -0.00022 0.00008 -0.00020 0.00000 -0.00028 0.00002 0.00010 0.00006 0.00002 0.00010 0.00006 0.00006 0.00014 0.00010 0.00029 0.00024 -0.00005 -0.00010 -0.00024 -0.00021 -0.00021 0.00009 0.00013 0.00012 0.00013 0.00011 0.00013 0.00004 0.00002 0.00004 -0.00004 -0.00007 -0.00005 -0.00020 -0.00024 -0.00022 -0.00014 -0.00018 -0.00016 -0.00019 0.00006 -0.00024 0.00001 0.00001 0.00008 0.00009 0.00004 0.00011 0.00012 0.00001 0.00009 0.00010 -0.00005 -0.00010 -0.00013 -0.00008 -0.00013 -0.00016 -0.00006 -0.00011 -0.00014 0.00027 0.00000 0.00028 0.00001 0.00036 0.00008 -0.00013 -0.00009 0.00014 0.00018 0.00012 0.00017 -0.00016 -0.00010 -0.00006 0.00002 -0.00010 -0.00002 0.00009 0.00006 0.00004 0.00001 -0.00001 0.00009 -0.00009 0.00001 0.00000 -0.00010 0.00002 -0.00008 -0.00034 -0.00022 -0.00027 -0.00015 0.00018 0.00012 0.00011 0.00005 0.00021 0.00011 0.00009 0.00000 -0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00000 0.00007 0.00010 -0.00001 -0.00004 0.00003 -0.00001 2.43400 2.49492 2.44857 2.44408 2.63481 2.50867 2.59366 1.96833 2.75527 2.78072 2.87797 2.97412 2.93652 2.94703 2.60318 2.87712 2.91829 2.09653 2.08990 2.85237 2.75955 2.92602 2.08978 2.09155 2.09596 2.09046 2.94556 2.09065 2.09164 2.89125 2.09305 2.09254 2.68342 2.68451 2.08678 2.08660 2.08838 2.67083 2.07156 2.66864 2.06975 2.66905 2.07107 2.67168 2.07114 2.07030 2.73611 2.71361 2.66908 2.62699 2.06244 2.64361 2.06529 2.69497 2.06552 2.01230 2.09957 2.17336 2.01025 2.12711 2.08911 2.06697 2.16483 2.05277 2.06559 1.89759 1.93119 1.89849 1.90883 1.88737 1.93938 2.16964 2.16340 1.95012 1.97838 1.88724 1.89503 1.90238 1.92678 1.87062 2.18268 1.91741 2.18294 1.93734 1.91665 1.90941 1.91722 1.91682 1.86501 1.92768 1.90723 1.91429 1.92639 1.94234 1.84398 1.82870 1.94441 1.93981 1.94533 1.95556 1.85236 1.81911 1.95075 1.95139 1.94076 1.94328 1.86061 2.11728 2.10832 2.05621 2.12158 2.25219 1.90937 1.93612 1.95266 1.92124 1.88534 1.87071 1.89528 2.11611 2.08480 2.08228 2.11431 2.09713 2.07174 2.09890 2.08869 2.09559 2.10083 2.08807 2.09428 2.08000 2.10205 2.10113 2.12442 2.10568 2.05308 2.13220 2.03936 2.11163 2.11601 2.04466 2.12251 2.07935 2.09311 2.11073 2.08724 2.12152 2.07442 2.08036 2.08377 2.11906 3.13813 -0.00116 -3.13130 -0.00204 -3.13489 0.00585 0.00461 -3.13784 3.13843 -0.00211 -0.00310 3.13954 -3.14020 0.00100 0.00157 -3.14041 -0.21783 2.91708 1.87881 -1.26947 -2.26933 0.86557 0.76004 -1.35117 2.90793 -1.35040 2.82157 0.79749 2.81860 0.70739 -1.31669 -0.45511 2.74414 1.63478 -1.44915 -2.56607 0.63318 2.93770 -1.23886 0.87013 0.87972 2.98634 -1.18786 -1.21541 0.89122 3.00021 -0.03070 3.12896 3.11687 -0.00666 -3.13593 -1.03019 1.03171 -0.00029 2.10545 -2.11583 -1.08198 3.07780 1.03609 1.02068 -1.10273 3.13875 3.07091 0.94751 -1.09420 -0.24996 1.87241 -2.39699 2.87087 -1.28995 0.72384 -3.14065 0.01110 0.01902 -3.11242 0.77251 -1.33848 2.90313 2.89558 0.78459 -1.25699 -1.34120 2.83099 0.78941 0.00660 -2.09118 2.10773 -2.09853 2.08688 0.00260 2.11174 0.01396 -2.07032 -3.14117 -0.01072 -1.03669 2.09376 1.03546 -2.11728 -3.09064 0.05113 -0.00504 3.13672 3.08832 -0.05445 0.00242 -3.14035 0.00420 -3.13928 -3.13757 0.00214 0.00106 3.14124 -3.13937 0.00081 -0.00059 -3.14159 -3.14029 0.00190 -0.00200 3.13900 3.14101 -0.00117 -0.00043 3.14008 -3.14119 -0.00069 -3.14064 0.00198 0.00013 -3.14043 3.14107 -0.00017 0.00051 -3.14073 0.00058 -3.14081 3.14110 -0.00029 3.14142 0.00023 -0.00053 3.14147 3.14122 -0.00078 -0.00057 3.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000016 0.002949 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058881e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 29 7 7 8 8 6 18 25 49 26 30 10 11 17 19 12 15 13 31 32 14 18 14 33 34 35 36 16 37 38 18 39 40 20 21 41 42 43 22 44 23 45 24 46 24 47 48 26 27 28 29 50 30 51 30 52 1.288 1.3204 1.2958 1.2934 1.3943 1.3275 1.3725 1.0416 1.4579 1.4715 1.523 1.5738 1.5539 1.5595 1.3775 1.5225 1.5443 1.1095 1.1059 1.5094 1.4603 1.5484 1.1059 1.1068 1.1091 1.1062 1.5587 1.1063 1.1068 1.53 1.1076 1.1073 1.42 1.4206 1.1043 1.1042 1.1051 1.4134 1.0962 1.4122 1.0953 1.4124 1.096 1.4138 1.096 1.0956 1.4479 1.436 1.4124 1.3901 1.0914 1.3989 1.0929 1.4261 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 25 1 1 2 3 3 4 10 10 10 11 11 17 9 9 12 9 9 9 13 13 31 10 10 14 11 11 11 14 14 33 12 12 12 13 13 35 10 10 10 16 16 37 15 15 15 18 18 39 9 9 20 5 5 12 9 9 9 41 41 42 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 6 6 26 7 7 25 25 25 29 26 26 30 27 27 30 8 8 28 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 18 25 49 49 2 26 26 4 30 30 11 17 19 17 19 19 12 15 15 13 31 32 31 32 32 14 18 18 14 33 34 33 34 34 13 35 36 35 36 36 16 37 38 37 38 38 18 39 40 39 40 40 20 21 21 12 16 16 41 42 43 42 43 43 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 26 27 27 25 28 28 29 50 50 30 51 51 30 52 52 28 29 29 115.3 120.301 124.5296 115.1693 121.8727 119.7066 118.4207 124.0369 117.614 118.3492 108.7229 110.6489 108.7731 109.3681 108.1429 111.1173 124.3094 123.9542 111.7354 113.3517 108.133 108.5707 109.0028 110.3953 107.1813 125.0605 109.8591 125.0716 110.9995 109.8151 109.402 109.8485 109.8264 106.8582 110.4459 109.28 109.6775 110.3749 111.29 105.6514 104.775 111.406 111.1437 111.4583 112.0472 106.1329 104.2279 111.7701 111.809 111.1944 111.3439 106.602 121.3082 120.7993 117.8127 121.5578 129.0406 109.3987 110.9288 111.8798 110.084 108.0195 107.1844 108.5901 121.2449 119.4467 119.3084 121.1402 120.1575 118.7023 120.2569 119.6735 120.0696 120.3697 119.6366 119.9937 119.1751 120.4394 120.3855 121.7153 120.6506 117.6341 122.1615 116.857 120.9815 121.2398 117.1486 121.6116 119.1448 119.9207 120.9345 119.59 121.558 118.852 119.1983 119.392 121.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 18 18 6 6 5 5 49 49 1 1 2 2 3 3 4 4 11 11 17 17 19 19 10 10 10 17 17 17 19 19 19 10 10 11 11 19 19 10 10 10 11 11 11 17 17 17 9 9 15 15 9 9 9 12 12 12 9 9 9 31 31 31 32 32 32 10 10 10 18 18 18 10 10 14 14 11 11 11 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 15 15 39 39 40 40 9 9 21 21 9 9 20 20 17 17 44 44 17 17 45 45 20 20 46 46 21 21 47 47 6 6 27 27 6 6 26 26 7 7 25 25 25 25 50 50 26 26 51 51 27 27 52 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 6 6 18 18 25 25 25 25 26 26 26 26 30 30 30 30 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 25 49 12 16 26 27 26 27 25 28 25 28 28 29 28 29 12 15 12 15 12 15 13 31 32 13 31 32 13 31 32 20 21 20 21 20 21 41 42 43 41 42 43 41 42 43 14 18 14 18 16 37 38 16 37 38 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 5 16 5 16 12 35 36 12 35 36 12 35 36 18 39 40 18 39 40 18 39 40 5 12 5 12 5 12 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 7 28 7 28 29 50 29 50 30 51 30 51 30 52 30 52 8 29 8 29 8 28 8 179.816 -0.0686 -179.4261 -0.1152 -179.61 0.3454 0.2849 -179.7596 179.8336 -0.0998 -0.161 179.9055 -179.9246 0.0545 0.0957 -179.9251 -12.472 167.123 107.6557 -72.7493 -130.0182 49.5768 43.5503 -77.4196 166.6084 -77.3685 161.6616 45.6896 161.4964 40.5264 -75.4455 -26.0796 157.24 93.6613 -83.0191 -147.0247 36.2949 168.317 -70.987 49.8515 50.4031 171.0991 -68.0625 -69.6408 51.0552 171.8936 -1.7758 179.2625 178.5859 -0.3758 -179.6615 -59.0138 59.1249 -0.0217 120.626 -121.2353 -62.0003 176.3389 59.3565 58.478 -63.1828 179.8348 175.9529 54.2921 -62.6903 -14.3102 107.2946 -137.3247 164.4967 -73.8985 41.4822 -179.9349 0.6325 1.1035 -178.3291 44.2614 -76.6936 166.3319 165.9026 44.9476 -72.0269 -76.846 162.199 45.2244 0.381 -119.8097 120.7714 -120.2321 119.5772 0.1584 120.9973 0.8066 -118.6123 -179.9912 -0.6137 -59.414 119.9634 59.3066 -121.3159 -177.0733 2.9342 -0.297 179.7105 176.941 -3.1294 0.1475 -179.9228 0.2442 -179.8686 -179.7633 0.1239 0.0559 179.9761 -179.8748 0.0454 -0.0331 -180.0051 -179.9198 0.1081 -0.1146 179.8575 179.9655 -0.0625 -0.0051 179.9257 -179.9618 -0.0311 -179.9558 0.1062 0.0014 -179.9366 179.9582 -0.0162 0.0239 -179.9505 0.0344 -179.9523 179.9696 -0.0171 179.9918 0.0131 -0.034 179.9873 179.9789 -0.0424 -0.034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2597999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 10.3476 0.6497 -1.4420 10.4677 -223.8790 -186.7025 -167.8052 0.7831 2.9289 -4.3806 -31.0834 6.0930 24.9904 0.7831 2.9289 -4.3806 619.7229 29.6713 19.4031 69.2233 -53.8675 -59.6396 10.7527 -20.4000 -2.5573 11.0753 -25391.1988 -2720.8780 -1320.6926 676.3985 655.8645 -38.3921 -121.3471 159.8699 -99.6433 -4741.6774 -3744.4077 -651.3496 -279.0062 17.2339 -12.7384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2597999999997 AuxInfo=1/0/N:19,24,22,23,13,20,21,14,29,15,27,16,11,28,17,30,12,10,18,25,26,9,5,6,8,7,3,4,1,2/E:(3,4)(6,7)(27,28)(29,30)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:52O1O1O1O1N2NNNCC3CC3CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12s13;s10;s15;s9;s5s12s16;s9;s17;s17;s20;s21;s22s23;s6;s7s25;s25;s26;s27;s8s28s29;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;s6;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3615049 0.0543928 0.0515278 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= 315 315 316 316 316 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 129982 LenC2= 18933 LenP2D= 57738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.25D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 52 MxSgA2= 52. 1 Closed 1 0 1 -1368.78467740712 -1368.94414696806 -0.159469560947 -1358.99587833800 9.948268630059 -1369.04538357347 -10.049505235470 -1369.07346380411 -0.028080230632 -1369.39568228800 -0.322218483895 -1369.46086336647 -0.065181078473 -1369.47211387042 -0.011250503945 -1369.49004028919 -0.017926418769 -1369.49237595185 -0.002335662659 -1369.49269777485 -0.000321822999 -1369.49283968357 -0.000141908720 -1369.49286392929 -0.000024245721 -1369.49287247728 -0.000008547992 -1369.49281463032 0.000057846964 -1369.49283230359 -0.000017673271 -1369.49281628547 0.000016018121 -1369.49283423509 -0.000017949628 -1369.49283583332 -0.000001598224 -1369.49283595017 -0.000000116853 -1369.49283595777 -0.000000007595 -1369.49283595817 -0.000000000408 -1369.49283595844 -0.000000000266 -1369.49283595850 -0.000000000058 -1369.49283596 24 1.364656641732e+03 -8.639628290098e+03 3.181941905113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07104392e+00 2.55604909e-01 -5.67307610e-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 8 8 8 8 7 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 -0.085174357 -0.052217192 0.003886670 0.085313885 -0.038707820 -0.018569311 -0.003071095 0.097636243 0.016151668 -0.076373855 -0.062552936 0.000983087 -0.013123312 0.017416875 0.004819132 0.015195258 -0.004689495 -0.002836569 0.000159714 0.070018234 0.011287270 0.062868516 -0.030592780 -0.014014793 -0.002347218 0.003003032 -0.004555738 0.011690948 -0.006523095 -0.002272948 0.002002496 0.005772112 -0.002503455 -0.025382589 -0.003131689 0.002136119 0.001773229 0.007249374 0.005156350 -0.005087594 0.010875322 0.003073467 0.002137821 -0.004709766 -0.000500015 -0.005042756 -0.007960860 -0.000679201 -0.004579118 -0.000632678 -0.006158143 0.022188928 0.000260420 -0.003877281 0.003402831 -0.002342406 -0.003756358 -0.005785488 -0.000423640 0.003447343 0.004154091 0.001270721 -0.004258588 -0.003986674 -0.002228098 0.009070653 0.010005914 0.001048250 -0.001398734 0.005423029 -0.002718053 0.008624938 0.002235779 -0.010627844 -0.001970224 -0.008071759 0.023405340 0.004945421 0.023838709 -0.005856919 -0.004335794 -0.009785720 -0.016503615 -0.001253426 -0.022549570 0.010018965 0.004843235 0.018517720 0.005587453 -0.001790206 -0.001791920 -0.000705321 -0.001503456 0.000860859 -0.001289547 0.000324298 -0.000095819 0.000355292 -0.000417783 -0.000078389 -0.000681963 -0.001223681 0.000307824 -0.000227285 0.000782268 0.000185253 -0.001425843 -0.002059535 0.000519046 -0.000467723 -0.000466211 0.000565752 -0.000533261 -0.000250505 -0.001202960 -0.000706068 0.000769183 -0.001464369 -0.000578179 -0.000508588 0.003952149 0.003383715 -0.001021701 0.001138507 -0.005729299 0.000374816 -0.004329986 0.002068887 -0.003780346 -0.003627913 -0.000348085 -0.001125587 0.002016123 0.000486527 -0.003287835 -0.002044545 -0.001134940 0.004177744 0.004828935 0.000110315 -0.000287051 0.002954582 -0.001361577 0.004226956 -0.008992675 0.010495161 0.002925041 -0.001182879 -0.004387790 -0.000577168 0.006244649 0.004730186 -0.000139864 0.000690016 -0.003196657 -0.000625563 0.097636243 0.018793085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.52602663674 -1369.52604920407 -0.000022567333 -1369.52604744910 0.000001754969 -1369.52604933883 -0.000001889727 -1369.52604936317 -0.000000024342 -1369.52604939125 -0.000000028082 -1369.52604939597 -0.000000004715 -1369.52604939682 -0.000000000854 -1369.52604939684 -0.000000000022 -1369.52604939685 -0.000000000011 -1369.52604940 10 1.363078491735e+03 -8.585625268818e+03 3.155979036552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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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V V V V V V -18.808676 -18.807542 -18.795134 -18.794820 -14.219172 -14.207079 -14.088124 -14.053900 -10.004769 -9.994361 -9.980619 -9.970043 -9.956131 -9.950797 -9.944392 -9.941293 -9.936864 -9.934246 -9.930225 -9.929812 -9.926839 -9.918295 -9.917955 -9.916939 -9.916385 -9.915596 -9.913506 -9.909915 -9.906797 -9.905872 -1.113359 -1.103589 -0.968914 -0.954521 -0.948221 -0.852750 -0.824439 -0.801902 -0.784682 -0.768326 -0.751236 -0.731473 -0.723759 -0.686608 -0.678142 -0.673846 -0.669118 -0.650783 -0.633487 -0.625985 -0.591229 -0.581007 -0.560460 -0.556058 -0.551623 -0.546750 -0.530228 -0.514404 -0.496344 -0.487135 -0.477702 -0.476125 -0.472007 -0.468307 -0.464679 -0.452930 -0.447457 -0.442052 -0.423981 -0.422740 -0.419381 -0.417164 -0.412936 -0.410303 -0.408514 -0.401538 -0.398347 -0.396313 -0.383944 -0.374260 -0.368659 -0.361011 -0.355899 -0.354357 -0.351005 -0.344998 -0.340457 -0.334918 -0.329729 -0.320792 -0.311204 -0.297472 -0.292743 -0.292005 -0.288766 -0.278640 -0.278410 -0.273845 -0.262028 -0.258833 -0.253185 -0.249723 -0.241765 -0.237893 -0.234197 -0.231573 -0.203711 -0.147346 -0.133805 -0.087095 -0.060694 -0.051124 -0.049410 -0.037304 0.004226 0.035900 0.047304 0.056359 0.065754 0.072668 0.074219 0.077101 0.082884 0.084573 0.084898 0.102000 0.103848 0.108852 0.112887 0.117912 0.119227 0.123912 0.128352 0.131019 0.132473 0.137695 0.137895 0.141258 0.142524 0.147826 0.149861 0.153994 0.158836 0.160599 0.164321 0.170551 0.173405 0.177277 0.187439 0.193491 0.196221 0.199716 0.200545 0.204032 0.209922 0.222048 0.225621 0.228981 0.230967 0.236435 0.239118 0.243108 0.249516 0.253511 0.259322 0.266876 0.269334 0.275406 0.278037 0.283268 0.284191 0.290684 0.296218 0.299919 0.300460 0.305941 0.311770 0.316070 0.318770 0.323819 0.333279 0.334916 0.339993 0.347776 0.348674 0.355088 0.355676 0.357581 0.358898 0.363525 0.366899 0.370049 0.376108 0.379567 0.381436 0.386777 0.392074 0.394738 0.399815 0.403482 0.405099 0.414327 0.422314 0.429704 0.437778 0.442415 0.445823 0.450278 0.451823 0.461311 0.468598 0.473386 0.478820 0.485953 0.492721 0.495732 0.502135 0.505628 0.522796 0.530850 0.532995 0.542240 0.544068 0.552506 0.553936 0.560231 0.562916 0.579160 0.580574 0.587862 0.597956 0.598605 0.604435 0.611006 0.614155 0.617501 0.629231 0.635605 0.640415 0.646610 0.656291 0.666847 0.672840 0.677970 0.687643 0.688233 0.694402 0.716437 0.725375 0.738273 0.746572 0.751637 0.790683 0.793933 0.805016 0.818334 0.833644 0.852257 0.865296 0.879405 0.898629 0.901282 0.908972 0.910256 0.918357 0.939004 0.943938 0.952484 0.955539 0.967109 0.986546 0.997425 1.009246 1.012226 1.028390 1.038370 1.045293 1.056316 1.073462 1.076866 1.082176 1.088981 1.103933 1.108615 1.112366 1.125711 1.134395 1.150213 1.163696 1.174599 1.186818 1.207633 1.223311 1.234581 1.246899 1.267483 1.277022 1.303826 1.333884 1.345597 1.347343 1.380723 1.386339 1.411733 1.423451 1.457185 1.481373 1.512477 1.519306 1.540113 1.575963 1.612540 1.745381 1.779825 22.217545 22.317598 22.405604 22.530071 22.545505 22.547294 22.550010 22.570519 22.580074 22.599965 22.615376 22.620252 22.640376 22.657897 22.673597 22.676537 22.677917 22.690395 22.734295 22.750492 22.776160 22.792352 31.330950 31.358930 31.480287 31.542748 41.451124 41.454084 41.545627 41.570509 29.116980 29.116735 29.116899 29.116910 22.047096 22.046836 22.043835 22.045914 15.955291 15.954001 15.954032 15.953212 15.952925 15.954174 15.957994 15.953986 15.953042 15.956349 15.952424 15.955069 15.956123 15.955525 15.955444 15.956099 15.954442 15.954226 15.956869 15.957103 15.957710 15.955952 2.471299 2.487907 2.125049 2.669386 2.812889 1.713453 1.567676 1.606787 1.596652 1.899656 1.479461 1.682157 1.557478 1.590015 1.575602 1.541224 2.052045 1.808928 1.643944 1.481580 1.576666 1.444033 1.650879 1.769393 1.527641 1.389730 1.719595 1.830986 2.080538 1.461544 1.629100 1.707094 1.788392 1.637958 1.706504 1.305179 0.945206 2.420158 1.503456 1.655784 1.242462 1.557214 1.355524 1.198748 1.286640 1.270430 1.363312 1.406413 1.193339 1.051693 1.267895 1.186351 1.451152 1.314073 1.257399 1.238855 1.242101 1.223968 1.100782 1.241840 1.348912 1.372192 1.394007 1.383882 1.360580 2.225618 1.857190 1.928875 2.388996 2.316951 2.380533 1.382514 2.351893 1.142785 2.583238 1.212167 1.682499 2.447428 2.374986 1.755118 1.803691 1.402201 1.417959 2.005569 1.615733 2.901167 1.717791 1.138141 1.937272 1.987868 2.004357 2.031925 1.339150 1.637832 1.453338 1.431774 1.106206 1.478644 1.687725 1.224618 1.262478 1.316068 1.145293 1.502703 1.512317 1.290683 1.780405 2.071590 1.496844 1.783484 1.632009 1.353167 1.677156 1.441496 1.968538 1.415936 1.288295 1.397281 1.660493 1.918908 2.023475 1.548115 1.903824 1.449690 1.452382 1.477463 1.486924 1.978238 1.302748 1.397332 1.400970 1.355215 1.403623 2.195680 1.456968 1.519647 1.644731 1.313092 1.659862 1.565756 1.675772 1.518864 1.497140 1.516294 1.504448 1.797686 1.684159 1.656523 1.728082 1.702155 1.983218 1.702993 1.625847 1.967210 1.887258 2.109000 1.810753 2.079779 1.694007 1.870486 2.283841 1.968673 2.110259 1.594401 2.174041 2.056582 1.921991 2.116758 1.876926 2.013832 2.025713 1.959526 1.896002 2.091072 2.272808 1.904370 1.985592 2.012945 2.310881 1.863965 1.716493 2.372030 2.386747 1.853600 2.150671 2.268271 2.349917 1.933531 2.260123 2.518587 2.060393 2.540969 2.195261 2.147720 2.145432 2.146692 2.037791 2.464873 2.621926 2.179765 2.600442 2.502370 2.254639 2.233331 2.406632 2.674468 2.218663 2.182331 2.298925 2.266840 2.362615 2.342289 2.434483 2.378970 2.546418 2.346556 2.429211 2.506858 2.327767 2.303426 2.263553 2.256107 2.156588 2.411281 2.319516 2.339065 2.375010 2.484386 2.796312 2.875682 2.894351 2.594777 2.764319 2.844143 2.824603 2.898328 2.741917 2.848773 2.912429 2.843913 2.981073 3.014254 2.908521 2.865133 3.052114 2.878644 2.987081 2.872211 2.657731 2.935185 2.624833 2.698980 2.786047 2.736872 2.931419 2.697865 2.695551 2.669497 2.753801 2.735842 2.696814 2.732365 2.830417 2.714870 3.009115 2.834195 2.784632 2.847887 3.056662 3.577961 3.174473 3.285819 3.286467 3.342264 3.317245 3.587024 3.367962 3.119077 2.976156 4.446338 4.312862 4.769126 5.322870 5.363825 57.414410 57.409731 57.414074 57.413269 57.410760 57.407431 57.403798 57.414069 57.407368 57.404797 57.398453 57.398363 57.405984 57.391857 57.392351 57.391475 57.396477 57.383605 57.383774 57.403697 57.383395 57.399017 80.066154 80.066844 80.087493 80.048040 105.850922 105.851194 105.838453 105.837280 1.363078491735D+03 PT14683.700S 2018-02-26T14:13:13.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85893 0.98220 0.90901 1.04577 1.23749 1.06943 0.23288 0.34835 0.35267 1.13254 0.85901 0.97169 0.91902 0.99396 1.29347 1.07961 0.20631 0.41056 0.38589 1.13259 0.85894 0.98112 0.90426 1.37094 0.92784 1.05413 0.43242 0.17359 0.35512 1.13259 0.85894 0.98142 0.90578 1.09616 1.18986 1.06585 0.27036 0.32719 0.35956 1.15975 0.83018 0.88900 0.75583 0.88519 1.10440 0.92256 -0.04668 0.20868 0.28545 1.15916 0.83100 0.82917 0.76609 0.93766 1.00722 1.14448 0.10845 0.21306 0.43436 1.15946 0.83055 0.89770 0.55837 0.96585 1.02797 0.99851 0.04257 0.18878 0.28767 1.15948 0.83053 0.90007 0.55457 1.02075 0.97884 0.99075 0.16761 0.07922 0.28995 1.17427 0.81374 0.72076 0.57989 0.86903 0.87661 0.86979 0.00046 -0.00778 -0.04841 1.17441 0.81359 0.74988 0.49250 0.92644 0.89548 0.74736 -0.12997 -0.08013 0.22587 1.17429 0.81410 0.72209 0.65461 0.91104 0.84642 0.90250 0.20026 0.09130 0.17053 1.17435 0.81370 0.75084 0.43580 0.90640 0.91349 0.78682 -0.10675 -0.03723 0.19664 1.17425 0.81421 0.71906 0.64670 0.85298 0.91312 0.90336 0.05005 0.21356 0.16810 1.17421 0.81419 0.72244 0.63396 0.89791 0.87224 0.92577 0.12874 0.11717 0.21998 1.17421 0.81412 0.71971 0.67415 0.86252 0.89636 0.93366 0.12218 0.14034 0.24012 1.17421 0.81419 0.71941 0.65360 0.87669 0.88929 0.92742 0.13282 0.13329 0.23896 1.17439 0.81380 0.75404 0.40520 0.91787 0.77558 0.89863 -0.19101 0.17289 -0.14147 1.17441 0.81384 0.76696 0.41014 0.89547 0.90245 0.76739 0.02323 0.13883 0.20367 1.17422 0.81421 0.72395 0.73345 0.91851 0.92477 0.88084 0.23074 0.23237 0.18027 1.17434 0.81394 0.75138 0.54173 0.94746 0.77855 0.91023 0.21686 0.22767 0.03836 1.17433 0.81399 0.75047 0.53700 0.92573 0.78188 0.93055 0.08686 0.24658 0.14261 1.17438 0.81408 0.75465 0.52282 0.92716 0.76807 0.92785 -0.02102 0.23909 0.15146 1.17438 0.81408 0.75411 0.52743 0.94604 0.76746 0.90914 0.15973 0.22469 -0.01892 1.17438 0.81413 0.75500 0.52726 0.92710 0.77377 0.92234 0.02109 0.23026 0.10079 1.17438 0.81397 0.77130 0.31595 0.85461 0.93667 0.78561 -0.02896 -0.08893 0.16400 1.17423 0.81397 0.75327 0.36504 0.93812 0.78215 0.90017 -0.12955 -0.03216 0.23269 1.17430 0.81408 0.75062 0.54378 0.96141 0.89344 0.79006 0.06609 0.05966 0.22280 1.17435 0.81397 0.75290 0.61663 0.94863 0.94182 0.73431 0.17533 0.17418 0.18996 1.17439 0.81398 0.75663 0.57071 0.91614 0.96194 0.73769 0.07889 0.14940 0.20726 1.17429 0.81399 0.76236 0.35638 0.81416 0.92600 0.86830 -0.08006 -0.26901 0.21943 0.51448 0.27332 0.51512 0.26040 0.51446 0.26926 0.51366 0.25071 0.50959 0.26161 0.50938 0.25432 0.51259 0.23841 0.51072 0.22977 0.50842 0.23964 0.50861 0.24194 0.51617 0.26306 0.51503 0.24939 0.51450 0.25365 0.51881 0.22492 0.52067 0.24984 0.51960 0.24839 0.51957 0.25025 0.51931 0.24530 0.46255 0.15126 0.50504 0.20092 0.49295 0.18084 0.50416 0.20826 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 O O O O N 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 -0.169313 -0.252065 -0.190954 -0.187715 0.005651 -0.430647 0.042563 0.028252 0.151637 0.184562 -0.487146 0.165924 -0.455394 -0.506586 -0.577369 -0.559887 0.420088 -0.096389 -0.813335 -0.400522 -0.390002 -0.258536 -0.258132 -0.246133 0.301403 0.202080 -0.276248 -0.522080 -0.367040 0.414180 0.212206 0.224477 0.216280 0.235630 0.228802 0.236305 0.249006 0.259507 0.251935 0.249447 0.220777 0.235580 0.231851 0.256269 0.229487 0.232006 0.230188 0.235382 0.386193 0.294040 0.326210 0.287576 0.00000 -14.20708 -14.08812 -14.05390 -10.00477 -9.99436 -9.98062 -9.97004 -9.95613 -9.95080 -9.94439 -9.94129 -9.93686 -9.93425 -9.93022 -9.92981 -9.92684 -9.91829 -9.91796 -9.91694 -9.91638 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85882 0.99193 0.93342 1.03601 1.18400 1.06630 0.26807 0.35043 0.37168 1.13271 0.85891 0.98036 0.94373 0.92320 1.29387 1.08283 0.20989 0.44167 0.41157 1.13276 0.85883 0.99074 0.92905 1.35993 0.87888 1.04693 0.45139 0.19386 0.37381 1.13276 0.85882 0.99116 0.92966 1.08915 1.13559 1.06095 0.30508 0.32959 0.37766 1.15987 0.83007 0.89561 0.79192 0.87474 1.07865 0.92203 -0.02858 0.21170 0.28838 1.15918 0.83097 0.83132 0.76658 0.94416 1.01542 1.12777 0.10358 0.21387 0.42918 1.15964 0.83050 0.88977 0.65326 0.93665 0.99624 0.97932 0.05473 0.17163 0.30718 1.15965 0.83048 0.89296 0.64623 0.99386 0.94951 0.96880 0.16266 0.07265 0.30876 1.17433 0.81376 0.71857 0.60655 0.85850 0.87045 0.85952 0.01041 -0.00229 -0.03465 1.17447 0.81362 0.75104 0.51816 0.91895 0.89027 0.73084 -0.12071 -0.07990 0.22774 1.17432 0.81412 0.72217 0.65919 0.91178 0.83792 0.89918 0.20131 0.08912 0.16093 1.17437 0.81373 0.75080 0.44459 0.90353 0.91114 0.78097 -0.11081 -0.04729 0.20510 1.17427 0.81422 0.71918 0.65168 0.84733 0.91223 0.90297 0.05224 0.20626 0.16799 1.17423 0.81419 0.72250 0.64237 0.89532 0.86252 0.92725 0.12820 0.11884 0.21727 1.17423 0.81413 0.71896 0.68412 0.85656 0.89312 0.93389 0.12199 0.14381 0.23625 1.17423 0.81419 0.71922 0.66311 0.87686 0.88002 0.92852 0.13391 0.12759 0.23954 1.17443 0.81385 0.75263 0.43377 0.90700 0.76945 0.89043 -0.18749 0.18249 -0.14946 1.17444 0.81382 0.76869 0.42194 0.89391 0.89997 0.75865 0.00914 0.11351 0.20738 1.17425 0.81424 0.72291 0.73951 0.91478 0.92032 0.87019 0.22714 0.23299 0.17515 1.17438 0.81398 0.75086 0.55786 0.94057 0.77181 0.90397 0.20830 0.23737 0.03188 1.17437 0.81402 0.74998 0.55626 0.91651 0.77326 0.92851 0.08199 0.25017 0.14323 1.17441 0.81411 0.75453 0.53392 0.91845 0.76120 0.92517 -0.01788 0.24064 0.14486 1.17441 0.81411 0.75412 0.53732 0.93916 0.76045 0.90427 0.15389 0.23366 -0.02364 1.17442 0.81415 0.75498 0.54029 0.91907 0.76523 0.91941 0.02387 0.23695 0.09476 1.17437 0.81399 0.77042 0.31533 0.85263 0.93804 0.78787 -0.03449 -0.07228 0.16742 1.17427 0.81398 0.75533 0.36394 0.93721 0.77339 0.89261 -0.13434 -0.06659 0.22781 1.17432 0.81409 0.75108 0.55533 0.95276 0.89800 0.78352 0.07110 0.06465 0.22662 1.17436 0.81397 0.75570 0.61306 0.94487 0.94368 0.73279 0.16564 0.16901 0.18707 1.17441 0.81400 0.75740 0.57573 0.91064 0.96143 0.73449 0.09128 0.14280 0.20800 1.17433 0.81402 0.76331 0.36230 0.80176 0.92922 0.86199 -0.09770 -0.27115 0.21642 0.51345 0.27938 0.51450 0.26215 0.51390 0.27057 0.51403 0.25085 0.51015 0.26081 0.51052 0.24990 0.51133 0.23955 0.50959 0.23030 0.50725 0.23687 0.50741 0.23855 0.51253 0.26813 0.51137 0.25576 0.51065 0.26156 0.51608 0.23709 0.51778 0.25620 0.51605 0.25516 0.51608 0.25736 0.51558 0.25220 0.46469 0.15113 0.50700 0.19515 0.49652 0.16845 0.50534 0.20342 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 O O O O N 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 -0.193423 -0.278750 -0.216174 -0.210441 -0.024384 -0.422036 0.021079 0.014428 0.124848 0.175506 -0.470027 0.173872 -0.448375 -0.502683 -0.577057 -0.557190 0.412887 -0.061449 -0.791462 -0.390995 -0.388309 -0.249414 -0.247763 -0.243144 0.286722 0.262381 -0.291482 -0.500150 -0.370168 0.445511 0.207166 0.223348 0.215528 0.235122 0.229042 0.239580 0.249118 0.260105 0.255875 0.254042 0.219342 0.232870 0.227796 0.246831 0.226022 0.228792 0.226563 0.232223 0.384172 0.297846 0.335026 0.291231 0.00000 4.52374214e+00 4.95809360e-01 -5.90244542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4982 1.2602 -1.5003 11.6639 -228.7837 -188.5713 -167.9228 -0.7217 3.2574 -4.4920 -33.6911 6.5213 27.1698 -0.7217 3.2574 -4.4920 703.9538 46.1377 20.7839 71.0404 -59.2530 -65.8889 17.9742 -18.5372 -1.4150 10.4959 -26395.7066 -2721.6761 -1334.8695 649.5587 704.7775 -76.2177 -94.3042 156.5405 -78.1626 -4815.7019 -3822.8895 -657.2734 -272.7502 2.5017 -18.5099 0 -1369.5260494 6.778E-9 2.082E-5 -25.0485221,4.848418,20.2001041,-0.5365531,2.42183,-3.3396683 C01 [X(C22H22N4O4)] 4.5237421 0.4958094 -0.5902445 @ 0.000004863 0.000017057 0.000003227 -0.000136138 -0.000003341 0.000000323 -0.000008655 -0.000025660 -0.000011586 -0.000003343 0.000013123 -0.000008541 -0.000011322 0.000011081 -0.000000847 -0.000006651 0.000003077 -0.000010013 0.000119771 -0.000059213 -0.000032049 0.000031084 0.000004806 0.000020917 -0.000029185 -0.000032674 -0.000008728 0.000021841 0.000014519 -0.000020626 0.000014812 0.000000381 -0.000004361 -0.000025055 -0.000007054 0.000011456 -0.000009003 -0.000002201 0.000007482 0.000010245 -0.000006288 0.000011719 -0.000015440 0.000010123 -0.000004845 -0.000004241 -0.000005045 0.000019987 -0.000003396 0.000011642 0.000021357 -0.000004722 -0.000011397 -0.000014448 0.000020323 -0.000000606 -0.000019968 -0.000004377 -0.000002922 -0.000000561 0.000015401 -0.000011902 -0.000008720 0.000004584 0.000004984 -0.000008967 -0.000000781 -0.000002483 0.000009511 -0.000003585 0.000002287 -0.000006888 0.000018168 -0.000020684 -0.000006314 0.000023532 0.000079875 0.000009161 0.000004410 -0.000000161 -0.000000179 -0.000043909 -0.000058841 -0.000000449 -0.000015708 -0.000006821 -0.000001175 0.000014215 0.000017832 -0.000007014 0.000001655 -0.000001154 0.000016034 0.000002174 0.000011689 -0.000004672 0.000000055 0.000002116 0.000004979 -0.000003779 0.000002829 -0.000013046 0.000002803 -0.000003306 -0.000005697 0.000004418 0.000004815 -0.000000285 0.000000470 0.000001055 0.000003220 -0.000000692 -0.000002079 0.000002635 0.000004121 0.000002364 -0.000005954 0.000006222 0.000007576 -0.000005827 -0.000011986 -0.000003279 -0.000000666 -0.000006551 0.000015787 0.000003353 0.000006990 0.000005032 0.000020394 0.000009810 -0.000008149 0.000006964 -0.000008179 -0.000004195 0.000017920 0.000003790 -0.000002459 -0.000005863 -0.000006956 -0.000000020 0.000004181 -0.000006336 -0.000004597 -0.000005556 0.000013695 0.000027537 0.000030373 0.000002130 0.000007648 0.000000858 -0.000002062 0.000010596 -0.000001936 0.000010471 -0.000003299 -0.000000268 384.2597999999997 AuxInfo=1/0/N:19,24,22,23,13,20,21,14,29,15,27,16,11,28,17,30,12,10,18,25,26,9,5,6,8,7,3,4,1,2/E:(3,4)(6,7)(27,28)(29,30)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:52O1O1O1O1N2NNNCC3CC3CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12s13;s10;s15;s9;s5s12s16;s9;s17;s17;s20;s21;s22s23;s6;s7s25;s25;s26;s27;s8s28s29;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;s6;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000263411 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2597999999997 0 1 AuxInfo=1/0/N:19,24,22,23,13,20,21,14,29,15,27,16,11,28,17,30,12,10,18,25,26,9,5,6,8,7,3,4,1,2/E:(3,4)(6,7)(27,28)(29,30)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:52O1O1O1O1N2NNNCC3CC3CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12s13;s10;s15;s9;s5s12s16;s9;s17;s17;s20;s21;s22s23;s6;s7s25;s25;s26;s27;s8s28s29;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;s6;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30389.inp" -scrdir="/scratch/" chk=000263411-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 000263411 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000058 0.072542 0.023783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2697.0416705533 344 808 344 107 107 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 52 52 52 1.00e+00 60 F C22H22N4O4 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 0 384.2597999999997 AuxInfo=1/0/N:19,24,22,23,13,20,21,14,29,15,27,16,11,28,17,30,12,10,18,25,26,9,5,6,8,7,3,4,1,2/E:(3,4)(6,7)(27,28)(29,30)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:52O1O1O1O1N2NNNCC3CC3CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12s13;s10;s15;s9;s5s12s16;s9;s17;s17;s20;s21;s22s23;s6;s7s25;s25;s26;s27;s8s28s29;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s21;s22;s23;s24;s6;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3615049 0.0543927 0.0515278 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= 129982 LenC2= 18933 LenP2D= 57738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.25D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 315 315 315 316 316 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1368.79327389730 -1368.96234005502 -0.169066157718 -1358.26425020978 10.698089845243 -1368.98942932479 -10.725179115019 -1368.85959342983 0.129835894965 -1369.43920859002 -0.579615160194 -1369.43322210975 0.005986480276 -1369.20890079044 0.224321319304 -1369.20904125404 -0.000140463591 -1368.67617608554 0.532865168492 -1368.88382340944 -0.207647323901 -1363.74980183191 5.134021577537 -1369.32642452936 -5.576622697456 -1369.40628518626 -0.079860656891 -1369.45818919166 -0.051904005408 -1369.49014766407 -0.031958472402 -1369.51894358855 -0.028795924480 -1369.52538516664 -0.006441578093 -1369.52584563372 -0.000460467081 -1369.52599122546 -0.000145591743 -1369.52600747454 -0.000016249076 -1369.52601157615 -0.000004101617 -1369.52601188512 -0.000000308966 -1369.52601200020 -0.000000115076 -1369.52601203309 -0.000000032893 -1369.52601203696 -0.000000003874 -1369.52601203758 -0.000000000613 -1369.52601203786 -0.000000000279 -1369.52601203521 0.000000002650 -1369.52601203524 -0.000000000031 -1369.52601204 30 1.363078823867e+03 -8.585626039785e+03 3.155979533329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.01D+03 4.32D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.59D+03 9.61D+00. 156 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 3.82D+00 1.83D-01. 156 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.17D-03 4.73D-03. 109 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 9.02D-07 6.94D-05. 24 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.77D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 760 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 630.298 -27.440 277.888 28.696 -0.154 194.621 1283.085 -50.482 678.892 119.789 -4.257 360.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11347.200S Tue Mar 6 14:41:48 2018 -18.80867 -18.80755 -18.79513 -18.79481 -14.21917 -14.20707 -14.08812 -14.05389 -10.00477 -9.99436 -9.98061 -9.97003 -9.95613 -9.95079 -9.94439 -9.94129 -9.93686 -9.93424 -9.93022 -9.92980 -9.92683 -9.91829 -9.91795 -9.91693 -9.91638 -9.91559 -9.91351 -9.90992 -9.90680 -9.90587 -1.11336 -1.10359 -0.96891 -0.95452 -0.94822 -0.85275 -0.82444 -0.80190 -0.78468 -0.76832 -0.75123 -0.73147 -0.72376 -0.68660 -0.67814 -0.67384 -0.66912 -0.65078 -0.63348 -0.62598 -0.59123 -0.58100 -0.56046 -0.55606 -0.55162 -0.54675 -0.53023 -0.51440 -0.49634 -0.48713 -0.47770 -0.47612 -0.47201 -0.46831 -0.46468 -0.45293 -0.44746 -0.44205 -0.42398 -0.42274 -0.41938 -0.41716 -0.41293 -0.41030 -0.40851 -0.40153 -0.39834 -0.39631 -0.38394 -0.37426 -0.36865 -0.36101 -0.35590 -0.35436 -0.35100 -0.34499 -0.34045 -0.33491 -0.32972 -0.32079 -0.31120 -0.29747 -0.29274 -0.29200 -0.28877 -0.27864 -0.27841 -0.27384 -0.26203 -0.25883 -0.25318 -0.24972 -0.24176 -0.23789 -0.23419 -0.23157 -0.20371 -0.14734 -0.13380 -0.08709 -0.06069 -0.05112 -0.04940 -0.03730 0.00422 0.03590 0.04730 0.05635 0.06576 0.07267 0.07422 0.07710 0.08289 0.08458 0.08490 0.10200 0.10385 0.10886 0.11288 0.11792 0.11922 0.12392 0.12836 0.13103 0.13247 0.13770 0.13790 0.14126 0.14253 0.14784 0.14987 0.15400 0.15884 0.16060 0.16433 0.17056 0.17343 0.17728 0.18746 0.19349 0.19623 0.19972 0.20055 0.20404 0.20994 0.22205 0.22562 0.22898 0.23097 0.23644 0.23912 0.24310 0.24953 0.25353 0.25936 0.26687 0.26936 0.27539 0.27807 0.28329 0.28421 0.29070 0.29623 0.29992 0.30050 0.30594 0.31179 0.31606 0.31877 0.32381 0.33329 0.33492 0.33999 0.34779 0.34868 0.35512 0.35569 0.35760 0.35892 0.36356 0.36691 0.37008 0.37611 0.37959 0.38145 0.38679 0.39212 0.39475 0.39984 0.40350 0.40512 0.41435 0.42235 0.42972 0.43780 0.44243 0.44584 0.45030 0.45184 0.46132 0.46861 0.47341 0.47883 0.48594 0.49276 0.49575 0.50216 0.50566 0.52282 0.53086 0.53301 0.54224 0.54405 0.55253 0.55395 0.56023 0.56289 0.57915 0.58058 0.58789 0.59797 0.59861 0.60444 0.61104 0.61418 0.61752 0.62925 0.63564 0.64043 0.64662 0.65630 0.66686 0.67285 0.67798 0.68766 0.68824 0.69441 0.71646 0.72538 0.73829 0.74656 0.75165 0.79066 0.79393 0.80503 0.81833 0.83365 0.85227 0.86530 0.87942 0.89864 0.90129 0.90898 0.91027 0.91836 0.93901 0.94394 0.95245 0.95554 0.96714 0.98656 0.99744 1.00925 1.01223 1.02841 1.03840 1.04532 1.05630 1.07345 1.07688 1.08219 1.08899 1.10397 1.10862 1.11236 1.12572 1.13440 1.15022 1.16369 1.17460 1.18681 1.20764 1.22331 1.23457 1.24692 1.26750 1.27704 1.30383 1.33389 1.34560 1.34735 1.38073 1.38635 1.41172 1.42347 1.45721 1.48138 1.51248 1.51932 1.54011 1.57596 1.61254 1.74538 1.77982 22.21755 22.31760 22.40561 22.53008 22.54551 22.54730 22.55002 22.57052 22.58008 22.59997 22.61538 22.62025 22.64038 22.65790 22.67360 22.67654 22.67792 22.69040 22.73430 22.75049 22.77617 22.79236 31.33095 31.35894 31.48029 31.54276 41.45112 41.45409 41.54563 41.57051 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 O O O O N 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 -0.193422 -0.278745 -0.216179 -0.210445 -0.024498 -0.422003 0.021054 0.014416 0.124838 0.175288 -0.470075 0.174003 -0.448336 -0.502699 -0.576950 -0.557188 0.413123 -0.061292 -0.791343 -0.391220 -0.388388 -0.249368 -0.247761 -0.243162 0.286881 0.262444 -0.291654 -0.500262 -0.370211 0.445565 0.207174 0.223354 0.215519 0.235104 0.229007 0.239553 0.249118 0.260105 0.255878 0.254050 0.219314 0.232836 0.227771 0.246885 0.226030 0.228773 0.226553 0.232230 0.384158 0.297867 0.335059 0.291250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N 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 -0.193422 -0.278745 -0.216179 -0.210445 -0.024498 -0.037845 0.021054 0.014416 0.124838 0.175288 -0.039548 0.174003 0.002287 -0.034139 -0.067727 -0.047261 0.413123 -0.061292 -0.111421 -0.144335 -0.162358 -0.020595 -0.021209 -0.010932 0.286881 0.262444 0.006213 -0.165202 -0.078961 0.445565 0.00000 -4.52946624e+00 -4.34633879e-01 -5.94976874e-01 6.30298258e+02 -2.74395384e+01 2.77887645e+02 2.86960808e+01 -1.53526007e-01 1.94620719e+02 -6.2768 -0.0011 -0.0008 -0.0006 2.8978 4.4712 15.3643 20.5367 33.1208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1841 20.3794 33.0697 40.7554 47.6474 60.9430 68.3604 79.9304 97.4609 119.1385 135.1158 139.6034 145.9910 160.2445 165.7856 186.9348 228.5558 255.7685 261.1252 269.8113 289.2740 300.6899 307.2213 320.7818 328.8549 357.8524 383.8679 393.2491 395.1709 406.4368 433.4727 444.2942 459.9296 477.4032 500.8200 512.8238 539.8568 555.0527 565.6639 581.3037 607.7159 617.8097 622.8900 634.2095 649.2924 660.0852 678.2078 704.0193 710.2980 716.5955 721.2267 751.2190 757.7158 768.9944 816.8941 832.7470 841.5404 850.8868 856.1306 859.7865 861.2589 879.4914 889.0090 918.1212 928.8572 959.9968 964.1526 983.2888 990.1360 992.2960 999.2113 1001.2923 1010.5794 1016.4361 1026.7314 1039.3718 1042.7960 1058.1766 1075.8154 1087.5426 1092.3598 1098.7402 1106.7105 1133.3634 1136.2875 1139.6449 1147.8196 1163.7956 1174.0482 1181.1073 1196.4525 1203.9359 1210.6625 1212.9860 1226.8707 1235.5198 1258.1787 1276.4533 1299.6518 1304.4129 1311.6814 1321.7299 1332.8860 1337.6231 1344.6946 1356.2637 1374.9745 1376.9840 1388.5978 1413.1888 1433.9257 1443.7448 1451.4044 1454.1779 1460.9506 1463.3293 1473.1788 1476.9019 1478.7646 1482.1585 1488.0809 1516.5011 1555.2372 1580.3114 1588.3403 1609.2175 1621.8720 1629.1124 2973.7866 2974.7535 2981.9253 2984.0149 2994.2504 2995.8089 3025.0964 3031.8210 3042.8982 3044.2142 3055.5414 3077.2809 3087.8579 3120.9845 3127.3426 3139.8611 3149.2658 3164.3361 3179.5677 3189.0511 3199.9016 3213.9283 6.8892 6.3324 4.7802 4.6324 7.1699 12.3774 4.1719 7.3725 3.9520 2.5575 4.9827 5.6307 4.0146 3.7825 4.9314 7.4996 3.1819 2.3014 3.0411 3.7846 1.2752 3.3729 7.2447 3.5090 2.4817 9.3408 4.2358 8.1155 7.0818 2.8696 4.0585 3.7704 4.5187 2.7618 9.7447 3.5843 3.6618 3.6636 3.6713 3.3172 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