Gaussian 09 GINC-KIMIK2030 CBGUSER 000214045 EM64L-G09RevD.01 25-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 359.7005999999997 0 1 AuxInfo=1/0/N:21,24,22,23,17,18,19,20,25,26,12,10,6,7,8,9,11,16,15,27,14,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:56ClOONNCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s3s12;s13;s14;s15;s15;s16;s16;s2;s17;s18;s22s23;s19;s20;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s3;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23041.inp" -scrdir="/scratch/" chk=000214045.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 000214045 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 27 13 21 14 46 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 12 36 37 13 38 39 14 40 41 15 42 16 43 17 18 19 20 22 44 23 45 25 47 26 48 49 50 51 24 52 24 53 54 27 55 27 56 1.7287 1.4531 1.4394 1.4429 0.9839 1.5005 1.5021 1.5008 1.4995 1.4995 1.4952 1.5412 1.1121 1.1102 1.5422 1.1105 1.1122 1.112 1.1125 1.1114 1.1118 1.5366 1.1116 1.1147 1.548 1.1094 1.1145 1.5414 1.1059 1.1096 1.5128 1.1138 1.5139 1.1158 1.4018 1.4019 1.4029 1.4026 1.3979 1.0896 1.3969 1.0915 1.3974 1.0889 1.3969 1.0945 1.0937 1.0965 1.0945 1.3986 1.0883 1.3991 1.0885 1.088 1.3964 1.089 1.3963 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 14 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 12 12 36 5 5 5 13 13 38 10 10 10 14 14 40 2 2 2 11 11 15 3 3 3 12 12 16 13 13 17 14 14 19 15 15 22 15 15 23 16 16 25 16 16 26 2 2 2 49 49 50 17 17 24 18 18 24 22 22 23 19 19 27 20 20 27 1 1 25 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 46 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 11 15 42 15 42 42 12 16 43 16 43 43 17 18 18 19 20 20 22 44 44 23 45 45 25 47 47 26 48 48 49 50 51 50 51 51 24 52 52 24 53 53 23 54 54 27 55 55 27 56 56 25 26 26 114.2493 108.6742 109.3791 111.4926 110.3136 109.6594 111.2606 111.5035 109.431 112.6597 108.5189 109.646 109.2332 107.277 109.4511 108.5012 112.755 109.1585 109.5028 107.3948 109.2615 112.82 108.2501 109.6937 109.473 107.2751 109.1816 108.2956 112.8854 109.1574 109.7062 107.5371 111.3696 113.1176 107.927 109.2757 108.4967 106.4305 107.4123 113.9615 111.8172 110.4491 107.5542 105.5022 113.007 110.7932 108.3254 109.2157 109.3009 105.943 101.5906 110.6527 108.7725 112.6824 111.0185 111.6366 109.9892 106.0191 107.5247 110.9008 110.9541 111.2757 119.7994 120.3958 119.8025 119.4627 120.4587 120.0784 119.9575 119.9973 120.0446 120.0852 119.1594 120.753 120.2157 120.3097 119.4744 120.2934 119.1891 120.5141 110.4 102.6502 110.6164 110.8332 111.2097 110.8339 120.1633 119.8771 119.9594 120.0719 119.9299 119.9982 119.9193 120.0519 120.0288 118.6266 120.7202 120.653 118.5835 120.698 120.7184 118.8488 118.95 122.2012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 21 21 21 13 13 13 46 46 46 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 2 2 11 11 42 42 3 3 12 12 43 43 13 13 18 18 13 13 17 17 14 14 20 20 14 14 19 19 15 15 44 44 15 15 45 45 16 16 47 47 16 16 48 48 17 17 52 52 18 18 53 53 19 19 55 55 20 20 56 56 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 13 13 13 21 21 21 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 11 15 42 49 50 51 12 16 43 8 28 29 8 28 29 9 30 31 9 30 31 12 36 37 12 36 37 6 32 33 6 32 33 7 34 35 7 34 35 13 38 39 13 38 39 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 14 40 41 14 40 41 14 40 41 2 15 42 2 15 42 2 15 42 3 16 43 3 16 43 3 16 43 17 18 17 18 17 18 19 20 19 20 19 20 22 44 22 44 23 45 23 45 25 47 25 47 26 48 26 48 24 52 24 52 24 53 24 53 27 55 27 55 27 56 27 56 23 54 23 54 22 54 22 54 1 26 1 26 1 25 1 25 166.9624 -73.1704 49.8062 -62.546 179.2666 60.9797 73.9143 -166.1258 -47.0117 -60.1551 62.0945 -179.269 177.5679 -60.1825 58.454 60.1649 179.1897 -61.9807 -176.8548 -57.83 60.9996 -71.9364 51.6005 169.0746 166.3262 -70.1369 47.3372 -60.3207 61.9772 -179.4684 175.8528 -61.8492 56.7051 60.2693 179.0183 -62.0316 -176.0465 -57.2975 61.6525 -101.2124 21.4756 141.0109 136.0154 -101.2966 18.2387 60.1376 -64.0174 178.5243 -63.8981 171.9469 54.4886 178.809 54.654 -62.8043 -60.0859 -178.2964 64.1058 -178.7033 63.0862 -54.5117 63.9872 -54.2233 -171.8211 -46.5069 76.4302 -167.7664 -172.2028 -49.2657 66.5378 72.1413 -164.9215 -49.1181 -152.7244 88.8546 -37.2104 82.4422 -35.9788 -162.0437 -32.2118 -150.6328 83.3023 -52.7226 -169.6745 66.1203 -176.5317 66.5164 -57.6888 67.9834 -48.9685 -173.1737 147.8647 -32.6711 -99.1653 80.299 26.5662 -153.9695 161.3991 -18.756 -79.2377 100.6071 44.7841 -135.371 179.3238 -0.3988 -0.1437 -179.8663 -179.4624 1.106 0.0018 -179.4298 179.4841 -0.6795 -0.3614 179.4751 -179.6546 1.007 0.1893 -179.1491 0.1567 179.9741 179.8792 -0.3034 0.1275 -179.878 179.55 -0.4556 0.2199 -179.9527 -179.6179 0.2095 0.1175 -179.7924 179.447 -0.4628 -0.0274 179.8789 -179.8447 0.0616 -0.1149 179.9788 179.8907 -0.0157 -179.9609 0.0942 0.2116 -179.7333 179.7925 -0.2627 -0.2977 179.6472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125903 LenC2= 19336 LenP2D= 58185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.29D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00338 0.00389 0.00485 0.00536 0.00600 0.00687 0.00732 0.00777 0.01001 0.01052 0.01165 0.01328 0.01466 0.01495 0.01992 0.02049 0.02084 0.02090 0.02093 0.02096 0.02105 0.02107 0.02109 0.02112 0.02113 0.02118 0.02129 0.02133 0.02135 0.02138 0.02147 0.02528 0.03105 0.03688 0.04159 0.04342 0.04510 0.04660 0.04799 0.04923 0.04999 0.05212 0.05308 0.05400 0.05532 0.05569 0.05777 0.06019 0.06072 0.06194 0.07558 0.07956 0.08267 0.08502 0.08723 0.08808 0.08880 0.08901 0.09016 0.09227 0.09503 0.09524 0.10008 0.10543 0.12578 0.12608 0.13280 0.14069 0.14344 0.15812 0.15897 0.15953 0.15966 0.15993 0.15999 0.16000 0.16000 0.16000 0.16006 0.16012 0.16072 0.16278 0.16593 0.17486 0.18391 0.18721 0.19671 0.19898 0.20511 0.21437 0.21565 0.21992 0.22019 0.22031 0.23399 0.23546 0.23800 0.24780 0.24900 0.25031 0.25262 0.25918 0.27041 0.27173 0.27914 0.28430 0.28747 0.29490 0.30641 0.31094 0.31375 0.31791 0.31981 0.32122 0.32174 0.32216 0.32259 0.32329 0.32376 0.32397 0.32422 0.32445 0.32464 0.32540 0.32575 0.32625 0.32704 0.32771 0.32894 0.33164 0.33313 0.33947 0.34288 0.34324 0.34383 0.34429 0.34647 0.34879 0.34911 0.34927 0.34952 0.34990 0.35022 0.35059 0.37851 0.38783 0.40377 0.41688 0.41704 0.41774 0.41849 0.45209 0.45406 0.45579 0.45743 0.45842 0.46090 0.46179 0.48383 0.51994 0.69450 RFO step: Lambda=-2.91013717D-08. 1 2 0.00130377 0.00000091 0.00000047 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 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D148 D149 D150 3.45900 2.78741 2.76858 2.75875 1.93673 2.81921 2.81944 2.82761 2.79953 2.79676 2.79706 2.90233 2.10860 2.08652 2.90635 2.08993 2.10841 2.11604 2.08439 2.08858 2.11574 2.93062 2.10751 2.08737 2.93351 2.10120 2.08930 2.97868 2.09214 2.08956 2.88240 2.10340 2.87864 2.10828 2.67574 2.68159 2.67874 2.67401 2.67277 2.07230 2.66830 2.07187 2.67007 2.07343 2.67205 2.06582 2.09882 2.08157 2.09433 2.67238 2.07129 2.67570 2.07131 2.07095 2.66119 2.06698 2.65926 2.06761 1.97537 1.79335 1.91832 1.97341 1.95362 1.93389 1.99658 2.00330 1.92853 1.92816 1.90339 1.90287 1.91085 1.88956 1.92725 1.89224 1.93280 1.91590 1.90315 1.89214 1.92529 1.94406 1.90389 1.90063 1.90537 1.88382 1.92242 1.90305 1.95605 1.90129 1.89677 1.88319 1.97903 1.93758 1.85572 1.91318 1.89701 1.87739 1.96047 1.95805 1.91750 1.89807 1.86006 1.86469 1.97410 1.93727 1.86920 1.90286 1.91535 1.86148 1.81500 1.95688 1.91664 1.98547 1.87958 1.90693 1.94297 1.90702 1.90384 1.94939 1.87476 1.88424 2.10813 2.09660 2.07816 2.10015 2.10515 2.07778 2.10422 2.08315 2.09579 2.10284 2.07482 2.10539 2.11202 2.09693 2.07422 2.10763 2.06474 2.11069 1.93876 1.84955 1.95035 1.91057 1.90098 1.91291 2.09578 2.09341 2.09397 2.09710 2.09306 2.09302 2.08820 2.09755 2.09741 2.06809 2.11189 2.10319 2.07303 2.10851 2.10163 2.07497 2.08042 2.12777 2.94643 -1.18420 0.93922 -1.01842 -3.09199 1.10848 0.93015 3.09140 -1.13564 -1.00471 1.10254 -3.10587 3.08147 -1.09447 0.98030 1.00766 3.10723 -1.10215 -3.06731 -0.96775 1.10606 -1.17798 0.98481 3.02173 2.92723 -1.19316 0.84376 -1.00995 1.10285 -3.10268 2.97541 -1.19498 0.88269 1.01198 3.09745 -1.10198 -2.97685 -0.89138 1.19237 -1.74236 0.40220 2.47364 2.27694 -1.86169 0.20976 1.00538 -1.13312 3.09721 -1.11688 3.02781 0.97495 3.10208 0.96358 -1.08927 -1.01145 -3.09799 1.13758 -3.09676 1.09988 -0.94773 1.11595 -0.97059 -3.01820 -0.66875 1.47654 -2.78110 -2.84479 -0.69950 1.32605 1.39091 -2.74698 -0.72143 -3.01779 1.13163 -0.98449 1.08743 -1.04634 3.12073 -0.91705 -3.05082 1.11625 -0.43217 -2.56918 1.65102 -2.59642 1.54975 -0.51324 1.65385 -0.48317 -2.54616 2.45266 -0.71503 -1.77711 1.33838 0.32368 -2.84401 2.92252 -0.23463 -1.20320 1.92284 0.85411 -2.30304 3.10422 -0.03013 -0.01155 3.13728 -3.10904 0.05003 0.00691 -3.11721 3.11516 -0.03200 -0.01112 3.12491 -3.11659 0.04223 0.00964 -3.11472 0.00685 -3.14124 3.14116 -0.00693 0.00243 -3.13729 3.12624 -0.01347 0.00385 3.13834 -3.13225 0.00224 -0.00099 -3.13667 3.12292 -0.01277 0.00260 3.13687 -3.13249 0.00178 -0.00721 -3.14148 3.13251 -0.00177 3.13947 0.00515 0.00495 -3.12937 -3.14087 -0.00657 -0.00516 3.12914 0.00001 0.00003 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00004 0.00002 0.00003 0.00013 -0.00010 -0.00011 0.00007 -0.00002 -0.00001 -0.00004 0.00006 0.00001 -0.00005 0.00003 0.00008 -0.00002 -0.00007 -0.00003 0.00002 0.00003 -0.00006 -0.00007 0.00008 0.00021 -0.00004 -0.00012 0.00003 0.00003 -0.00007 -0.00004 0.00014 -0.00010 0.00000 0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00020 0.00038 0.00023 -0.00004 -0.00002 0.00000 -0.00079 -0.00079 -0.00093 0.00013 0.00013 0.00014 0.00003 0.00003 0.00004 -0.00007 -0.00010 -0.00005 0.00005 0.00002 0.00007 -0.00017 -0.00020 -0.00021 -0.00030 -0.00032 -0.00033 -0.00009 -0.00005 -0.00009 0.00031 0.00035 0.00030 0.00015 0.00015 0.00014 -0.00026 -0.00026 -0.00027 0.00119 0.00118 0.00123 0.00160 0.00159 0.00164 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00009 -0.00007 -0.00013 -0.00005 -0.00003 -0.00009 -0.00009 -0.00007 -0.00013 -0.00021 -0.00021 -0.00023 -0.00032 -0.00032 -0.00034 -0.00027 -0.00027 -0.00029 -0.00022 -0.00021 -0.00017 -0.00017 -0.00017 -0.00013 -0.00019 -0.00018 -0.00014 0.00100 0.00096 0.00102 0.00099 0.00095 0.00101 0.00097 0.00093 0.00099 -0.00070 -0.00047 -0.00067 -0.00045 -0.00067 -0.00044 0.00101 0.00109 0.00104 0.00112 0.00113 0.00120 0.00031 0.00036 0.00009 0.00013 -0.00030 -0.00029 -0.00008 -0.00007 0.00007 0.00015 -0.00001 0.00008 -0.00004 -0.00018 0.00003 -0.00011 -0.00001 -0.00002 -0.00006 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00008 -0.00005 -0.00001 0.00009 0.00013 -0.00006 -0.00007 -0.00006 -0.00006 0.00007 0.00007 0.00007 0.00007 -0.00004 -0.00003 -0.00004 -0.00002 0.00007 0.00005 0.00003 0.00001 3.45908 2.78750 2.76859 2.75873 1.93661 2.81921 2.81946 2.82762 2.79962 2.79687 2.79708 2.90232 2.10859 2.08652 2.90634 2.08994 2.10837 2.11601 2.08438 2.08859 2.11571 2.93058 2.10750 2.08738 2.93343 2.10126 2.08927 2.97868 2.09216 2.08955 2.88239 2.10338 2.87869 2.10826 2.67575 2.68163 2.67878 2.67399 2.67279 2.07232 2.66831 2.07187 2.67006 2.07345 2.67207 2.06582 2.09883 2.08159 2.09435 2.67239 2.07130 2.67573 2.07132 2.07097 2.66122 2.06699 2.65927 2.06762 1.97538 1.79330 1.91837 1.97346 1.95364 1.93378 1.99645 2.00319 1.92856 1.92815 1.90340 1.90286 1.91083 1.88957 1.92724 1.89221 1.93282 1.91590 1.90313 1.89218 1.92531 1.94400 1.90389 1.90068 1.90536 1.88381 1.92241 1.90304 1.95600 1.90130 1.89681 1.88321 1.97905 1.93771 1.85562 1.91307 1.89708 1.87737 1.96045 1.95801 1.91756 1.89808 1.86001 1.86472 1.97418 1.93725 1.86912 1.90282 1.91537 1.86151 1.81494 1.95681 1.91672 1.98569 1.87954 1.90681 1.94300 1.90705 1.90377 1.94935 1.87490 1.88414 2.10813 2.09662 2.07815 2.10010 2.10517 2.07781 2.10425 2.08314 2.09577 2.10284 2.07488 2.10533 2.11200 2.09693 2.07424 2.10760 2.06472 2.11073 1.93876 1.84953 1.95035 1.91056 1.90100 1.91290 2.09576 2.09343 2.09398 2.09710 2.09307 2.09301 2.08821 2.09755 2.09740 2.06808 2.11189 2.10319 2.07304 2.10848 2.10165 2.07498 2.08041 2.12777 2.94663 -1.18382 0.93946 -1.01846 -3.09202 1.10847 0.92936 3.09061 -1.13657 -1.00457 1.10267 -3.10573 3.08149 -1.09444 0.98033 1.00760 3.10713 -1.10220 -3.06726 -0.96772 1.10613 -1.17816 0.98462 3.02152 2.92693 -1.19348 0.84343 -1.01003 1.10280 -3.10277 2.97572 -1.19463 0.88299 1.01213 3.09760 -1.10185 -2.97710 -0.89164 1.19210 -1.74116 0.40337 2.47487 2.27855 -1.86010 0.21140 1.00535 -1.13313 3.09720 -1.11691 3.02780 0.97493 3.10206 0.96359 -1.08928 -1.01155 -3.09806 1.13745 -3.09681 1.09986 -0.94781 1.11586 -0.97066 -3.01833 -0.66896 1.47633 -2.78133 -2.84511 -0.69982 1.32571 1.39065 -2.74725 -0.72172 -3.01800 1.13141 -0.98466 1.08726 -1.04651 3.12060 -0.91723 -3.05100 1.11611 -0.43117 -2.56822 1.65204 -2.59543 1.55071 -0.51222 1.65481 -0.48223 -2.54517 2.45196 -0.71550 -1.77779 1.33794 0.32301 -2.84445 2.92353 -0.23354 -1.20216 1.92396 0.85524 -2.30183 3.10453 -0.02978 -0.01146 3.13741 -3.10934 0.04974 0.00683 -3.11728 3.11523 -0.03184 -0.01113 3.12499 -3.11663 0.04205 0.00967 -3.11483 0.00684 -3.14126 3.14110 -0.00700 0.00243 -3.13729 3.12623 -0.01348 0.00386 3.13834 -3.13233 0.00215 -0.00104 -3.13669 3.12301 -0.01264 0.00254 3.13681 -3.13255 0.00173 -0.00714 -3.14141 3.13258 -0.00169 3.13943 0.00512 0.00491 -3.12940 -3.14080 -0.00652 -0.00513 3.12915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.005521 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.204649e-08 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 R56 R57 R58 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 27 13 21 14 46 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 12 36 37 13 38 39 14 40 41 15 42 16 43 17 18 19 20 22 44 23 45 25 47 26 48 49 50 51 24 52 24 53 54 27 55 27 56 1.8304 1.475 1.4651 1.4599 1.0249 1.4919 1.492 1.4963 1.4814 1.48 1.4801 1.5358 1.1158 1.1041 1.538 1.1059 1.1157 1.1198 1.103 1.1052 1.1196 1.5508 1.1152 1.1046 1.5523 1.1119 1.1056 1.5762 1.1071 1.1057 1.5253 1.1131 1.5233 1.1157 1.4159 1.419 1.4175 1.415 1.4144 1.0966 1.412 1.0964 1.4129 1.0972 1.414 1.0932 1.1107 1.1015 1.1083 1.4142 1.0961 1.4159 1.0961 1.0959 1.4082 1.0938 1.4072 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 14 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 12 12 36 5 5 5 13 13 38 10 10 10 14 14 40 2 2 2 11 11 15 3 3 3 12 12 16 13 13 17 14 14 19 15 15 22 15 15 23 16 16 25 16 16 26 2 2 2 49 49 50 17 17 24 18 18 24 22 22 23 19 19 27 20 20 27 1 1 25 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 46 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 11 15 42 15 42 42 12 16 43 16 43 43 17 18 18 19 20 20 22 44 44 23 45 45 25 47 47 26 48 48 49 50 51 50 51 51 24 52 52 24 53 53 23 54 54 27 55 55 27 56 56 25 26 26 113.1806 102.7514 109.9115 113.068 111.9343 110.8037 114.3959 114.7806 110.4964 110.4754 109.0565 109.0266 109.4838 108.2638 110.4233 108.4175 110.7415 109.7729 109.0426 108.4116 110.3108 111.3864 109.0846 108.8982 109.1696 107.9352 110.1467 109.0369 112.0734 108.9359 108.6768 107.8988 113.3899 111.0153 106.3249 109.6171 108.6909 107.5668 112.3265 112.1879 109.8648 108.7513 106.5739 106.8387 113.1076 110.9974 107.097 109.0257 109.7415 106.655 103.9918 112.1211 109.8156 113.7592 107.6922 109.2588 111.324 109.264 109.082 111.6918 107.4158 107.9592 120.7869 120.1265 119.07 120.3295 120.6163 119.0483 120.5629 119.3556 120.0801 120.484 118.8784 120.6299 121.0096 120.1454 118.8442 120.7581 118.301 120.9334 111.0825 105.9712 111.7465 109.4676 108.9182 109.6019 120.0796 119.9436 119.9758 120.1548 119.9237 119.9214 119.6451 120.181 120.1725 118.4925 121.0025 120.5037 118.7756 120.8089 120.4146 118.887 119.1995 121.9122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 21 21 21 13 13 13 46 46 46 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 2 2 11 11 42 42 3 3 12 12 43 43 13 13 18 18 13 13 17 17 14 14 20 20 14 14 19 19 15 15 44 44 15 15 45 45 16 16 47 47 16 16 48 48 17 17 52 52 18 18 53 53 19 19 55 55 20 20 56 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 13 13 13 21 21 21 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 11 15 42 49 50 51 12 16 43 8 28 29 8 28 29 9 30 31 9 30 31 12 36 37 12 36 37 6 32 33 6 32 33 7 34 35 7 34 35 13 38 39 13 38 39 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 14 40 41 14 40 41 14 40 41 2 15 42 2 15 42 2 15 42 3 16 43 3 16 43 3 16 43 17 18 17 18 17 18 19 20 19 20 19 20 22 44 22 44 23 45 23 45 25 47 25 47 26 48 26 48 24 52 24 52 24 53 24 53 27 55 27 55 27 56 27 56 23 54 23 54 22 54 22 54 1 26 1 26 1 25 1 168.8182 -67.8496 53.8134 -58.3514 -177.1581 63.511 53.2936 177.1244 -65.0671 -57.5654 63.1711 -177.9535 176.555 -62.7085 56.1669 57.735 178.0309 -63.1486 -175.7438 -55.4478 63.3727 -67.4936 56.4256 173.1325 167.7178 -68.3631 48.3438 -57.8657 63.1885 -177.7702 170.4787 -68.4671 50.5742 57.9823 177.4707 -63.1391 -170.5607 -51.0723 68.3179 -99.8298 23.0443 141.7292 130.4592 -106.6668 12.0182 57.604 -64.9229 177.4571 -63.9927 173.4805 55.8605 177.736 55.2092 -62.4108 -57.952 -177.5018 65.1787 -177.4315 63.0187 -54.3008 63.9391 -55.6106 -172.9301 -38.3165 84.5994 -159.3451 -162.9946 -40.0786 75.9769 79.6935 -157.3905 -41.335 -172.9065 64.8374 -56.4071 62.3051 -59.951 178.8045 -52.5428 -174.7989 63.9566 -24.7613 -147.203 94.5964 -148.7639 88.7944 -29.4063 94.7584 -27.6834 -145.884 140.5269 -40.9682 -101.8212 76.6838 18.5454 -162.9497 167.4481 -13.4433 -68.9383 110.1704 48.9369 -131.9544 177.859 -1.7266 -0.6615 179.7529 -178.1346 2.8664 0.3959 -178.6031 178.4855 -1.8334 -0.637 179.0441 -178.5675 2.4195 0.5525 -178.4605 0.3927 -179.9798 179.9752 -0.3972 0.1391 -179.7533 179.1204 -0.772 0.2206 179.8134 -179.4646 0.1282 -0.0567 -179.7182 178.9301 -0.7314 0.149 179.7297 -179.4784 0.1022 -0.413 -179.9937 179.4794 -0.1013 179.8784 0.295 0.2835 -179.2999 -179.9585 -0.3765 -0.2956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 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-0.01932 -0.06187 0.00179 0.01143 -0.06634 -0.12438 0.04815 -0.01981 0.02100 -0.03418 0.00379 -0.00755 -0.01595 0.01143 -0.02364 -0.00972 0.00853 0.00743 0.08574 0.00408 -0.00261 0.00179 -0.00069 -0.04997 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -4.2786 -0.5908 2.7348 5.1122 -193.5110 -160.7771 -169.8468 -10.5101 9.7504 -1.3675 -18.7993 13.9345 4.8648 -10.5101 9.7504 -1.3675 -421.6085 -33.8158 113.5111 -93.4607 -90.8451 93.9308 -95.9598 -18.5068 42.3856 29.3822 -23211.6009 -3405.5304 -1584.2964 -1715.0577 1975.1563 -1204.5263 490.5673 1668.2948 523.8281 -4431.7019 -4119.5994 -866.4607 185.3590 553.7153 -421.2455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:21,24,22,23,17,18,19,20,25,26,12,10,6,7,8,9,11,16,15,27,14,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:56ClOONNCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s3s12;s13;s14;s15;s15;s16;s16;s2;s17;s18;s22s23;s19;s20;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s3;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025817 0.0518095 0.0489504 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= 306 307 307 307 307 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 125903 LenC2= 19364 LenP2D= 58346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.33D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 304 304 306 306 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1573.67408986901 -1573.79982814236 -0.125738273355 -1574.07880572209 -0.278977579730 -1574.08810897263 -0.009303250538 -1574.11007554499 -0.021966572363 -1574.11124308398 -0.001167538986 -1574.11130279954 -0.000059715559 -1574.11131279479 -0.000009995256 -1574.11130829486 0.000004499934 -1574.11131500486 -0.000006710004 -1574.11131292983 0.000002075032 -1574.11131575231 -0.000002822483 -1574.11131579531 -0.000000042998 -1574.11131579591 -0.000000000594 -1574.11131579601 -0.000000000108 -1574.11131579604 -0.000000000023 -1574.11131580 16 1.567998197214e+03 -8.660477202211e+03 3.031695458953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68333717e+00 -2.32449914e-01 1.07593876e+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 17 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 1 1 1 0.035703161 0.026266175 -0.013809979 -0.000985735 -0.007542442 -0.010992655 0.005802796 -0.018896412 -0.003725586 -0.001350199 -0.004190698 0.016833115 0.010467860 -0.003796956 -0.020070875 0.003906798 0.000746240 -0.012692599 0.002095756 -0.000831347 -0.011180056 -0.003855871 0.003602838 0.012186391 -0.002939005 0.000479009 0.011854917 0.001510380 -0.005246779 -0.007925101 0.002919760 -0.003610944 0.013650880 0.000248933 0.005871975 0.007209068 -0.003880756 -0.007100585 -0.012413131 -0.001244759 0.003151550 -0.003049532 0.002585241 -0.008361733 0.009586087 -0.012200812 -0.002403332 0.000814858 0.002006376 -0.000508751 0.004613449 -0.002878667 -0.004971292 -0.007660210 -0.002991879 0.001313114 0.001533104 0.001632784 -0.011358366 0.002446901 -0.003757824 -0.002993135 -0.010480620 0.004465699 0.006276997 0.007360032 -0.004366004 0.003079238 -0.007480133 -0.001210174 0.010964132 -0.000603956 -0.003634199 0.006442482 0.000304202 0.003486644 -0.003866949 0.000098378 -0.016200612 -0.012226827 0.006466876 -0.000658909 -0.002763386 0.002916964 -0.001718427 -0.002326439 0.000202145 -0.000385589 0.002117359 -0.000000817 -0.001249936 0.002748610 0.002038061 0.001614973 -0.002873685 -0.002686990 0.003365543 -0.004244543 -0.000411136 0.001253745 0.002946256 -0.000436576 0.001764437 0.001653861 -0.002968053 -0.003110196 0.000701969 0.002406748 -0.003311709 0.003688935 -0.000792895 0.002053254 0.002667365 0.000791930 0.002681447 0.004072342 0.006535986 -0.000262568 0.001345988 -0.000044644 -0.000829321 -0.000042053 -0.002092458 0.006131760 0.001959181 -0.002937058 0.002829909 0.004906197 0.005310141 0.001650019 -0.002771068 0.003903766 -0.001271871 -0.002248739 -0.001523969 -0.005917401 -0.001918873 0.000715850 -0.004795331 0.002052587 0.000416015 -0.001191260 0.001331257 -0.000769317 -0.001604579 -0.003164070 0.010490262 -0.008208839 -0.000899030 0.003859424 -0.006418556 0.006832602 0.004247639 0.001848516 0.003420642 0.003719569 -0.002603362 0.002094055 -0.003886442 -0.000788665 0.005376635 -0.000185502 0.000541085 0.003524124 -0.000898853 0.003256141 -0.000475280 -0.000793615 0.035703161 0.006586290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1574.13368885386 -1574.13369932906 -0.000010475201 -1574.13369926639 0.000000062674 -1574.13369938975 -0.000000123354 -1574.13369939487 -0.000000005120 -1574.13369939595 -0.000000001087 -1574.13369939604 -0.000000000084 -1574.13369940 7 1.567131631801e+03 -8.661449446271e+03 3.032599302082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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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-0.190708 -0.170814 -0.048123 -0.044185 -0.040094 -0.033778 -0.004643 0.046694 0.055780 0.071016 0.074147 0.083107 0.084659 0.088662 0.092613 0.093484 0.098034 0.102339 0.103569 0.109219 0.117158 0.118762 0.123147 0.125364 0.127731 0.131565 0.135588 0.136550 0.142341 0.146506 0.148844 0.153747 0.154940 0.156547 0.161024 0.162330 0.164228 0.168646 0.171602 0.176060 0.179473 0.179850 0.183640 0.192344 0.194542 0.195275 0.199718 0.205408 0.213209 0.214684 0.220036 0.221116 0.226265 0.230641 0.236963 0.243042 0.245828 0.254051 0.259291 0.268291 0.270023 0.275055 0.281627 0.285906 0.291835 0.296921 0.301898 0.305795 0.308398 0.311661 0.316230 0.321200 0.330843 0.333529 0.335714 0.338714 0.343839 0.347579 0.352219 0.359036 0.360268 0.363245 0.364765 0.368392 0.370438 0.374445 0.382112 0.383069 0.389439 0.395840 0.398595 0.403316 0.409109 0.410254 0.414004 0.417224 0.421591 0.433994 0.436687 0.438860 0.444418 0.454511 0.457047 0.463785 0.467278 0.473128 0.477212 0.485618 0.489805 0.497492 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22.622849 22.653433 22.659120 22.667548 22.675240 22.682695 22.686333 22.700366 22.774830 22.782848 31.528084 31.536482 41.548254 41.587606 217.713868 137.016911 29.118018 29.117445 22.049430 22.049314 15.956727 15.958371 15.959681 15.958636 15.958179 15.957438 15.957160 15.957546 15.957089 15.957117 15.954517 15.955980 15.955992 15.956161 15.954897 15.954252 15.954750 15.954769 15.954965 15.954579 15.956926 15.954549 21.398056 20.479195 20.497440 20.497408 2.458308 2.365305 1.728864 1.836698 1.891957 1.506239 2.235248 1.541714 1.624840 1.490717 1.619682 1.655656 1.702857 1.694239 1.663526 1.665216 1.469765 1.672553 1.526818 1.463294 1.450841 1.545248 1.472886 1.442900 1.261471 1.114591 1.090982 1.295735 1.366529 1.351684 1.199662 1.284681 1.125300 1.231317 1.274083 1.398594 1.278852 1.345877 1.255701 1.374153 1.389849 1.308512 1.202866 1.186881 1.470521 1.473105 1.206453 1.167981 1.417018 1.196987 1.195467 1.339554 1.243909 1.225981 1.234978 1.501252 1.369457 1.540909 1.417832 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1.876342 2.243439 2.153805 2.160213 1.945980 2.279165 2.071529 1.961428 1.821799 2.005840 1.788800 2.044021 1.997494 2.655273 1.976703 1.968956 1.992233 2.099539 2.085572 2.037650 2.127399 2.554438 3.251028 2.579945 2.422212 2.012480 2.486701 2.123092 2.583479 1.877276 2.202977 2.361447 3.114681 2.435488 2.704675 2.383907 2.472674 2.630307 2.239018 2.448475 2.925450 2.658950 2.743365 2.616846 2.670990 2.674070 2.740969 2.839301 2.899644 2.837252 2.843607 2.848687 2.787502 2.902853 2.896864 2.908662 3.013426 3.004441 2.988142 2.906348 2.943794 2.866243 2.951231 2.922712 3.037547 2.769407 3.055796 2.742593 2.715659 3.032061 2.788203 2.637670 2.788914 2.709383 2.768460 2.710149 2.866159 2.763593 2.831952 2.705751 2.695066 2.757110 2.766598 2.773827 2.890688 2.777283 2.856121 2.777106 2.802733 3.051193 2.810793 2.835893 2.882694 2.975377 2.845396 3.076971 3.070069 3.071300 2.992124 3.108134 4.001703 3.888415 5.112919 4.930717 16.519970 16.516237 16.581267 34.856202 57.407998 57.407071 57.404858 57.403351 57.408092 57.399647 57.406086 57.406847 57.408763 57.412605 57.401633 57.392104 57.398186 57.395405 57.381048 57.382153 57.390172 57.394394 57.394488 57.395385 57.383023 57.382615 80.071725 80.072666 105.844773 105.845499 561.912590 1.567131631801D+03 PT13792.200S 2017-11-25T19:31:33.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74381 1.22406 0.97420 1.01016 1.08492 0.92506 1.79139 1.79706 1.80070 0.22780 0.22741 0.22776 0.78376 0.85522 0.89455 0.70382 0.82136 0.93263 1.13234 0.85940 0.94021 0.91229 0.98149 1.27084 1.17973 0.17028 0.44899 0.39464 1.13229 0.85950 0.93901 0.91960 1.13809 0.98884 1.33327 0.39344 0.25147 0.52951 1.15953 0.83074 0.83734 0.78819 0.91375 0.89487 1.16271 0.10118 0.05156 0.37440 1.15952 0.83074 0.83835 0.78007 0.91190 0.89364 1.17189 0.10088 0.02844 0.38128 1.17433 0.81414 0.73083 0.63859 0.87210 0.83754 0.91950 0.08309 0.11588 0.18723 1.17435 0.81414 0.73193 0.63086 0.87545 0.83608 0.91247 0.10450 0.11380 0.17658 1.17433 0.81411 0.73009 0.65565 0.87590 0.84680 0.90646 0.08694 0.12803 0.18171 1.17435 0.81414 0.73242 0.63888 0.87087 0.83607 0.91679 0.10408 0.11625 0.17666 1.17435 0.81416 0.72982 0.63269 0.81725 0.92516 0.88053 0.06648 0.16661 0.19300 1.17435 0.81407 0.73412 0.66797 0.80780 0.94891 0.87068 0.05029 0.21559 0.14519 1.17430 0.81411 0.72690 0.62419 0.90280 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0.32120 0.33084 0.33353 0.33571 0.33871 0.34384 0.34758 0.35222 0.35904 0.36027 0.36324 0.36476 0.36839 0.37044 0.37445 0.38211 0.38307 0.38944 0.39584 0.39859 0.40332 0.40911 0.41025 0.41400 0.41722 0.42159 0.43399 0.43669 0.43886 0.44442 0.45451 0.45705 0.46378 0.46728 0.47313 0.47721 0.48562 0.48981 0.49749 0.50528 0.52282 0.52367 0.53657 0.54557 0.55368 0.55794 0.57303 0.57494 0.59322 0.60905 0.62127 0.62585 0.63287 0.63528 0.63961 0.64542 0.64755 0.66106 0.67970 0.69255 0.70199 0.71307 0.71955 0.73393 0.74352 0.75205 0.77235 0.77692 0.79788 0.81377 0.84457 0.85001 0.86007 0.86666 0.87743 0.88789 0.89280 0.89893 0.90619 0.91953 0.92357 0.93318 0.93608 0.94672 0.95451 0.96182 0.96766 0.97848 0.99258 1.00037 1.01684 1.02594 1.03801 1.04737 1.05427 1.06504 1.06998 1.07027 1.07940 1.09325 1.10093 1.10472 1.11057 1.12257 1.13698 1.14514 1.14919 1.16619 1.16862 1.18337 1.19066 1.19264 1.19512 1.20918 1.21746 1.25489 1.26891 1.27994 1.28918 1.30437 1.34053 1.35878 1.36932 1.40345 1.42599 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74383 1.22403 0.97449 1.01056 1.08584 0.92866 1.78530 1.80160 1.80074 0.22877 0.22748 0.22806 0.69997 0.90772 0.89136 0.64022 0.94505 0.95169 1.13239 0.85937 0.94314 0.92298 0.94582 1.29913 1.16300 0.16040 0.46046 0.39130 1.13232 0.85946 0.93885 0.92980 1.14806 1.01503 1.28048 0.36395 0.31239 0.50391 1.15944 0.83086 0.82549 0.78268 0.93849 0.92262 1.13711 0.14144 0.08567 0.37155 1.15934 0.83098 0.82447 0.73742 0.91996 0.91786 1.18865 0.08911 0.04588 0.37708 1.17432 0.81412 0.73097 0.63884 0.86120 0.84817 0.92495 0.06213 0.12264 0.17853 1.17434 0.81414 0.73211 0.62567 0.89295 0.83605 0.90071 0.11611 0.10603 0.15342 1.17432 0.81413 0.73091 0.64339 0.89468 0.84906 0.89448 0.10872 0.11798 0.16085 1.17433 0.81415 0.73196 0.63853 0.86311 0.85208 0.91794 0.10221 0.11938 0.17250 1.17436 0.81415 0.73084 0.62762 0.82355 0.92608 0.86991 0.09433 0.15806 0.16726 1.17433 0.81412 0.73360 0.65494 0.80661 0.94089 0.88577 0.03467 0.19542 0.17052 1.17432 0.81414 0.72452 0.63726 0.90537 0.89299 0.85472 0.20286 0.17855 0.09028 1.17447 0.81387 0.74273 0.60883 0.78042 0.87390 0.88735 0.00011 0.11615 0.16385 1.17442 0.81400 0.73515 0.62775 0.91114 0.76473 0.87211 0.13158 0.05068 0.09395 1.17440 0.81395 0.75695 0.39946 0.78010 0.90243 0.90342 0.19483 -0.15175 -0.21740 1.17440 0.81390 0.75618 0.42319 0.88546 0.91501 0.78268 -0.13547 -0.20973 0.16892 1.17439 0.81403 0.75249 0.55019 0.77319 0.92365 0.91412 0.23668 0.10628 0.18183 1.17438 0.81402 0.75036 0.55969 0.77329 0.92087 0.91950 0.23223 0.03940 0.20126 1.17438 0.81405 0.75038 0.54827 0.90291 0.92427 0.78877 0.14566 0.10226 0.23807 1.17439 0.81401 0.75330 0.56288 0.88639 0.95776 0.76558 0.03239 0.23882 0.20776 1.17436 0.81433 0.74800 0.66986 0.75940 0.96444 0.90772 0.08987 0.20183 0.18078 1.17442 0.81415 0.75521 0.52293 0.76913 0.91743 0.91650 0.23537 0.01093 0.11124 1.17442 0.81414 0.75490 0.52878 0.76892 0.92208 0.91235 0.23712 0.02912 0.08781 1.17443 0.81417 0.75512 0.53794 0.76856 0.93756 0.89482 0.22281 0.14035 -0.00262 1.17438 0.81409 0.75238 0.51786 0.89212 0.93587 0.78939 0.00465 0.14492 0.19953 1.17438 0.81408 0.75259 0.52258 0.91629 0.90734 0.79197 0.10347 -0.00295 0.23028 1.17452 0.81399 0.75111 0.64433 0.76037 0.93908 0.82865 -0.01218 -0.01689 0.21850 0.51030 0.27743 0.51749 0.27018 0.51448 0.27188 0.51046 0.28965 0.50980 0.28680 0.51440 0.24653 0.51574 0.27205 0.50993 0.29679 0.51265 0.27889 0.51487 0.24271 0.51322 0.26386 0.51344 0.25920 0.51530 0.26948 0.51145 0.24536 0.51454 0.29520 0.51626 0.29681 0.51543 0.24496 0.51292 0.22260 0.45270 0.15078 0.51580 0.25444 0.50901 0.19687 0.51270 0.28639 0.51406 0.25400 0.51178 0.26455 0.51609 0.25768 0.51589 0.25724 0.51575 0.25545 0.51236 0.23695 0.51201 0.23691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl 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 H H H -0.075357 -0.277991 -0.484260 -0.195344 -0.090750 -0.355875 -0.351531 -0.388526 -0.386196 -0.386168 -0.410864 -0.475024 -0.161681 -0.175505 0.443607 0.425459 -0.426862 -0.384996 -0.389024 -0.393287 -0.510584 -0.227302 -0.229631 -0.243128 -0.225190 -0.210028 -0.101493 0.212273 0.212324 0.213633 0.199893 0.203400 0.239069 0.212217 0.193276 0.208457 0.242429 0.222914 0.227358 0.215214 0.243190 0.190261 0.186928 0.239616 0.264482 0.396517 0.229766 0.294120 0.200912 0.231936 0.223666 0.226236 0.226875 0.228799 0.250690 0.251080 0.00000 -2.19044441e+00 1.24062044e-01 1.62760890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5676 0.3153 4.1370 6.9435 -202.0489 -158.2028 -170.5486 -5.8521 11.2951 -2.9456 -25.1155 18.7307 6.3848 -5.8521 11.2951 -2.9456 -585.2552 29.6520 128.9400 -76.6952 -65.5986 131.1283 -113.6685 -1.4201 48.4079 35.3974 -25603.0054 -2683.3861 -1800.3252 -1632.3460 2454.9270 -1161.4798 246.8361 1937.9688 309.2435 -4237.4481 -4399.7760 -768.9655 161.4009 580.4935 -481.3098 0 -1574.1336994 8.927E-9 1.253E-5 -18.672737,13.9257827,4.7469543,-4.3509114,8.3976415,-2.190009 C01 [X(C22H29Cl1N2O2)] -2.1904444 0.124062 1.6276089 @ 0.000012008 -0.000004095 0.000003501 -0.000026359 0.000001596 -0.000021691 -0.000057178 -0.000013945 0.000020326 0.000018726 -0.000016587 0.000003028 -0.000018411 0.000002886 -0.000003014 -0.000013438 0.000016925 -0.000006722 -0.000009579 -0.000017185 0.000017188 0.000015187 0.000021462 -0.000004574 0.000010429 -0.000015937 -0.000008463 -0.000007574 -0.000003956 -0.000004093 -0.000003368 -0.000014678 0.000016115 0.000016464 -0.000010811 -0.000033305 0.000044856 0.000007446 0.000001347 -0.000036953 0.000004481 0.000046301 -0.000001966 -0.000007806 0.000018660 0.000027771 0.000005355 -0.000001389 -0.000012117 0.000001905 -0.000011182 0.000001642 0.000012438 -0.000001758 0.000003845 0.000006558 0.000007395 0.000001892 -0.000004887 -0.000005465 0.000010552 0.000008377 -0.000005037 0.000000161 0.000003381 0.000006347 -0.000001550 -0.000003368 -0.000000987 0.000009646 0.000000061 0.000009660 -0.000006843 -0.000014440 0.000009756 -0.000011720 0.000002417 0.000009007 -0.000004641 -0.000001356 0.000009027 0.000001135 -0.000008709 -0.000001891 -0.000002321 -0.000003963 0.000002264 -0.000003678 -0.000002505 -0.000011448 -0.000001712 -0.000002825 -0.000015976 -0.000005647 0.000000287 0.000001858 -0.000000343 0.000001079 0.000003925 -0.000004898 0.000003231 -0.000008422 -0.000005031 0.000006094 -0.000005027 0.000005333 -0.000003979 -0.000000544 -0.000006973 -0.000010812 0.000001821 0.000002688 0.000010012 -0.000015023 -0.000015132 0.000009162 -0.000005919 -0.000000812 -0.000002665 0.000006052 -0.000001010 -0.000011576 -0.000001037 -0.000001850 0.000011710 -0.000005494 0.000019350 -0.000007423 -0.000013425 0.000007382 -0.000003593 0.000004360 0.000002159 0.000013080 -0.000003545 0.000050855 0.000020893 -0.000017919 0.000001746 -0.000002592 0.000007983 -0.000004930 -0.000005396 0.000000739 -0.000002531 0.000003255 -0.000004939 -0.000009052 0.000005212 -0.000009880 -0.000001698 0.000010147 -0.000004287 0.000003744 -0.000003051 0.000005291 0.000004972 0.000010167 0.000004067 -0.000000388 0.000005426 0.000007991 0.000003863 0.000000002 0.000010028 0.000003297 -0.000006909 -0.000001581 359.7005999999997 AuxInfo=1/0/N:21,24,22,23,17,18,19,20,25,26,12,10,6,7,8,9,11,16,15,27,14,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:56ClOONNCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s3s12;s13;s14;s15;s15;s16;s16;s2;s17;s18;s22s23;s19;s20;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s3;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214045 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H29ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7005999999997 0 1 AuxInfo=1/0/N:21,24,22,23,17,18,19,20,25,26,12,10,6,7,8,9,11,16,15,27,14,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:56ClOONNCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s3s12;s13;s14;s15;s15;s16;s16;s2;s17;s18;s22s23;s19;s20;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s3;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22111.inp" -scrdir="/scratch/" chk=000214045-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 000214045 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000053 0.096449 0.022979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.608216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2487.5848057439 336 776 336 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C22H29ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:21,24,22,23,17,18,19,20,25,26,12,10,6,7,8,9,11,16,15,27,14,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:56ClOONNCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s3s12;s13;s14;s15;s15;s16;s16;s2;s17;s18;s22s23;s19;s20;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s18;s3;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025817 0.0518095 0.0489504 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= 125903 LenC2= 19364 LenP2D= 58346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.33D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 305 306 306 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1573.72633474159 -1573.82644868901 -0.100113947425 -1574.09131777197 -0.264869082959 -1574.10892098393 -0.017603211953 -1574.13164284629 -0.022721862366 -1574.13334946686 -0.001706620572 -1574.13347200970 -0.000122542837 -1574.13349071693 -0.000018707232 -1574.13360445289 -0.000113735960 -1574.13361070225 -0.000006249358 -1574.13360806257 0.000002639679 -1574.13361181953 -0.000003756953 -1574.13361188337 -0.000000063849 -1574.13361188372 -0.000000000350 -1574.13361188387 -0.000000000143 -1574.13361188384 0.000000000031 -1574.13361188 16 1.567131910924e+03 -8.661449999676e+03 3.032599671124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523196 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= 650000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 4.18D+02 7.84D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 9.20D+01 2.58D+00. 168 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 6.58D-01 9.12D-02. 168 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 5.56D-04 3.38D-03. 98 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 8.22D-08 3.18D-05. 5 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 7.71D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.66D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 778 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.157 11.816 261.262 -2.413 10.892 200.254 456.644 17.611 497.799 -8.231 31.668 382.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10303.600S 2017-11-25T20:14:48.000+01:00 -100.69137 -18.76442 -18.72513 -14.01645 -13.99618 -9.95659 -9.95347 -9.94838 -9.93479 -9.93314 -9.93184 -9.92967 -9.92872 -9.92425 -9.92334 -9.91633 -9.91342 -9.91294 -9.91260 -9.91230 -9.91095 -9.91078 -9.90949 -9.90931 -9.90857 -9.90324 -9.90021 -9.17041 -6.99606 -6.98249 -6.98221 -0.93306 -0.90440 -0.86920 -0.83216 -0.79806 -0.78212 -0.75281 -0.71683 -0.70410 -0.70086 -0.67980 -0.67918 -0.67761 -0.66254 -0.63331 -0.60343 -0.58958 -0.58180 -0.56354 -0.55401 -0.55103 -0.53713 -0.51757 -0.51021 -0.50472 -0.47142 -0.46508 -0.45026 -0.43967 -0.43737 -0.43103 -0.42794 -0.42103 -0.41761 -0.41500 -0.40580 -0.40161 -0.39930 -0.39302 -0.38940 -0.38477 -0.37982 -0.37717 -0.37425 -0.37118 -0.36533 -0.35812 -0.34835 -0.34463 -0.33809 -0.33127 -0.32992 -0.32204 -0.31968 -0.31632 -0.31053 -0.30750 -0.30469 -0.30155 -0.29585 -0.29409 -0.27382 -0.26758 -0.26497 -0.25785 -0.23280 -0.22846 -0.22827 -0.20967 -0.20912 -0.19647 -0.19071 -0.17082 -0.04811 -0.04419 -0.04009 -0.03377 -0.00463 0.04670 0.05578 0.07102 0.07415 0.08311 0.08466 0.08867 0.09262 0.09349 0.09804 0.10234 0.10357 0.10924 0.11717 0.11877 0.12315 0.12536 0.12774 0.13157 0.13559 0.13655 0.14234 0.14651 0.14884 0.15375 0.15495 0.15655 0.16103 0.16234 0.16423 0.16865 0.17160 0.17606 0.17947 0.17985 0.18364 0.19235 0.19455 0.19528 0.19970 0.20541 0.21321 0.21470 0.22004 0.22112 0.22626 0.23065 0.23698 0.24304 0.24582 0.25405 0.25928 0.26830 0.27002 0.27505 0.28167 0.28594 0.29185 0.29693 0.30192 0.30579 0.30840 0.31166 0.31623 0.32118 0.33086 0.33354 0.33572 0.33872 0.34383 0.34757 0.35222 0.35904 0.36027 0.36326 0.36477 0.36842 0.37044 0.37442 0.38211 0.38305 0.38944 0.39586 0.39860 0.40335 0.40912 0.41026 0.41401 0.41723 0.42159 0.43402 0.43668 0.43884 0.44439 0.45451 0.45707 0.46378 0.46729 0.47314 0.47721 0.48563 0.48981 0.49750 0.50531 0.52283 0.52367 0.53657 0.54559 0.55369 0.55794 0.57303 0.57495 0.59323 0.60904 0.62127 0.62585 0.63288 0.63528 0.63960 0.64540 0.64755 0.66107 0.67973 0.69256 0.70204 0.71304 0.71957 0.73397 0.74353 0.75204 0.77235 0.77692 0.79791 0.81379 0.84460 0.85000 0.86006 0.86666 0.87744 0.88788 0.89281 0.89892 0.90619 0.91954 0.92357 0.93321 0.93608 0.94673 0.95452 0.96183 0.96766 0.97848 0.99260 1.00039 1.01683 1.02593 1.03802 1.04736 1.05428 1.06505 1.06998 1.07026 1.07939 1.09325 1.10092 1.10471 1.11055 1.12256 1.13696 1.14515 1.14917 1.16619 1.16863 1.18337 1.19066 1.19265 1.19514 1.20919 1.21746 1.25491 1.26890 1.27995 1.28919 1.30435 1.34052 1.35881 1.36933 1.40347 1.42600 1.46718 1.49405 1.53145 1.53975 1.59006 1.75653 1.82798 5.88621 5.91691 5.92183 8.81327 22.30869 22.31550 22.48811 22.50721 22.51924 22.53120 22.55335 22.56418 22.57473 22.57907 22.59300 22.61249 22.62285 22.65343 22.65911 22.66754 22.67524 22.68270 22.68634 22.70038 22.77483 22.78286 31.52809 31.53648 41.54826 41.58761 217.71387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl 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 H H H -0.075365 -0.277881 -0.484252 -0.195268 -0.090626 -0.356003 -0.351282 -0.388460 -0.386503 -0.386262 -0.410635 -0.474881 -0.162312 -0.175691 0.443767 0.425656 -0.426857 -0.384823 -0.388946 -0.393560 -0.510620 -0.227154 -0.229715 -0.243200 -0.225210 -0.210041 -0.101488 0.212244 0.212338 0.213586 0.199852 0.203354 0.239084 0.212276 0.193293 0.208463 0.242467 0.222905 0.227341 0.215184 0.243174 0.190417 0.186960 0.239556 0.264436 0.396503 0.229757 0.294234 0.200929 0.231954 0.223671 0.226147 0.226902 0.228828 0.250690 0.251065 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 Cl 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 -0.075365 -0.277881 -0.087749 -0.195268 -0.090626 0.068579 0.062156 0.053978 0.019066 0.064667 0.039611 -0.016522 0.028105 0.011268 0.443767 0.425656 -0.187300 -0.120387 -0.159189 -0.099325 0.145935 -0.001007 -0.002813 -0.014372 0.025480 0.041024 -0.101488 0.00000 -2.39252189e+00 2.51893649e-01 1.29435300e+00 3.28157439e+02 1.18159153e+01 2.61262436e+02 -2.41274825e+00 1.08920126e+01 2.00253731e+02 -6.5244 -5.2626 0.0018 0.0022 0.0022 5.6370 9.8267 16.6332 17.1431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0190 16.3348 17.1256 27.6835 34.4173 47.9686 56.1991 66.1351 83.6487 92.9259 114.0120 137.7076 144.6113 153.1726 171.0581 190.8669 212.3095 221.7565 240.9487 253.9004 268.4497 275.9631 290.4746 308.7793 326.6434 353.8030 374.9384 401.7513 403.8761 408.8680 409.5211 418.6242 441.7508 461.2492 480.3710 488.3319 517.9640 560.1622 591.7194 595.3223 614.6707 618.3181 625.5322 649.8826 706.8887 714.4664 738.3505 755.9101 759.3008 773.5380 775.8992 819.8980 841.3556 844.7196 857.7165 858.6852 900.5505 914.0195 922.1385 928.2977 942.2549 951.3841 961.2204 979.7201 982.9117 986.2159 992.0711 998.2254 1000.1449 1008.3022 1021.3379 1026.7573 1038.0330 1052.0610 1063.0587 1064.3326 1068.4703 1074.1830 1081.6408 1098.9735 1107.8693 1117.9852 1128.3371 1135.1958 1143.1031 1149.8960 1164.7370 1171.3888 1174.6514 1182.3746 1195.3525 1202.7627 1206.2686 1211.5595 1233.2345 1253.0489 1272.1400 1279.1236 1285.0895 1291.0544 1295.7369 1308.8148 1311.8673 1313.6852 1327.3325 1337.6017 1340.0882 1345.6652 1360.2148 1367.5539 1381.0335 1385.9628 1386.5727 1389.6714 1390.3575 1431.6452 1442.7697 1450.8753 1453.1799 1457.7356 1457.8711 1461.8054 1465.1223 1468.5337 1472.1635 1474.3295 1478.0657 1480.8664 1491.5176 1588.5119 1592.2635 1600.9704 1610.5373 2857.0607 2864.1147 2893.7374 2903.7215 2904.3296 2909.1904 2936.5728 2939.6086 2950.8814 2972.1317 2993.5085 3021.3725 3034.7271 3037.1229 3039.3577 3046.4641 3050.8434 3061.4038 3067.6286 3103.1728 3119.0024 3120.9019 3124.5943 3136.4238 3146.0821 3157.4184 3162.1888 3167.6333 3180.2958 5.8302 5.6889 4.2079 4.4278 4.7253 4.2827 5.0797 5.0024 3.5914 3.4528 2.9830 4.5670 4.3053 2.7559 1.6664 4.4722 3.4338 3.3286 2.8163 1.9612 2.9750 3.5105 4.0461 4.1810 3.2305 2.3207 4.9608 3.3028 2.8966 2.9632 4.1852 2.3871 3.2950 4.8943 3.6052 3.4780 2.9863 2.6232 3.9284 3.8668 6.1342 2.7337 5.4618 3.6176 1.7548 3.5375 2.5334 3.4808 2.8374 2.2155 3.0117 1.4142 1.3265 1.5477 1.2634 2.7566 3.7688 2.2386 1.8771 1.6270 1.2866 1.2836 2.3624 1.4024 1.4133 2.8349 3.3324 1.3220 4.1822 2.3584 2.8123 2.3332 3.9696 1.9663 2.7032 2.8047 2.6770 2.2978 1.6828 1.9591 1.5847 1.2661 2.6823 2.7987 1.8950 2.4016 1.6814 1.0580 1.1244 1.1187 1.0966 1.4287 2.5309 1.7967 1.2789 1.5531 1.2347 1.2577 1.4733 1.5611 1.2287 1.2645 1.3830 1.2391 1.2966 1.2893 1.3434 1.3996 1.3616 1.4593 4.9317 2.9386 1.6103 1.6658 2.4353 1.2337 1.8364 1.2443 1.0940 1.0813 1.0549 1.1157 1.0826 1.0926 1.1629 1.7653 1.0587 2.0400 1.3607 7.5456 6.0644 6.2418 6.0570 1.0715 1.0702 1.0811 1.0688 1.0689 1.0695 1.0587 1.0506 1.0739 1.0674 1.0616 1.1010 1.0936 1.0907 1.0927 1.0946 1.0912 1.0989 1.0882 1.0989 1.0850 1.0896 1.0871 1.0918 1.0963 1.0896 1.1014 1.0951 1.0958 0.0002 0.0009 0.0007 0.0020 0.0033 0.0058 0.0095 0.0129 0.0148 0.0176 0.0228 0.0510 0.0530 0.0381 0.0287 0.0960 0.0912 0.0964 0.0963 0.0745 0.1263 0.1575 0.2011 0.2349 0.2031 0.1712 0.4109 0.3141 0.2784 0.2919 0.4135 0.2465 0.3788 0.6135 0.4902 0.4887 0.4720 0.4850 0.8104 0.8074 1.3655 0.6158 1.2592 0.9002 0.5166 1.0639 0.8137 1.1719 0.9638 0.7811 1.0683 0.5601 0.5532 0.6507 0.5476 1.1975 1.8008 1.1019 0.9404 0.8261 0.6730 0.6845 1.2860 0.7931 0.8045 1.6245 1.9324 0.7761 2.4648 1.4127 1.7284 1.4493 2.5201 1.2823 1.7999 1.8720 1.8006 1.5621 1.1600 1.3940 1.1460 0.9324 2.0120 2.1250 1.4589 1.8709 1.3439 0.8553 0.9141 0.9214 0.9232 1.2178 2.1698 1.5538 1.1459 1.4368 1.1773 1.2125 1.4336 1.5331 1.2154 1.2762 1.4023 1.2599 1.3459 1.3591 1.4214 1.4932 1.4843 1.6080 5.5418 3.3257 1.8240 1.8953 2.7736 1.4898 2.2523 1.5432 1.3612 1.3537 1.3210 1.4047 1.3692 1.3883 1.4849 2.2608 1.3627 2.6357 1.7835 11.2182 9.0587 9.4260 9.2565 5.1533 5.1722 5.3339 5.3095 5.3123 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