Gaussian 09 GINC-KIMIK2032 CBGUSER 000211484 EM64L-G09RevD.01 19-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 349.6858999999997 0 1 AuxInfo=1/0/N:11,12,9,10,26,24,25,22,23,8,7,16,17,19,21,14,20,18,15,13,1,6,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:52ClOO1NNNCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s4;s9;s10;s3s5;s13;s2s14;s14;s15;s6s17;s2;s1s16s18;s19;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s22;s23;s6;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17419.inp" -scrdir="/scratch/" chk=000211484.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 000211484 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 20 15 19 13 7 9 10 8 13 35 18 48 49 8 27 28 29 30 11 31 32 12 33 34 36 37 38 39 40 41 14 15 16 17 20 42 18 43 20 21 44 45 22 23 24 46 25 47 26 50 26 51 52 1.7185 1.3703 1.4658 1.2256 1.4965 1.4905 1.5001 1.4807 1.3939 1.0201 1.385 1.0079 1.0045 1.5471 1.1118 1.1106 1.1164 1.1124 1.5324 1.1133 1.1139 1.5294 1.1118 1.1135 1.0948 1.0951 1.0956 1.0989 1.0953 1.0943 1.4902 1.414 1.4054 1.3975 1.3881 1.1001 1.4141 1.0819 1.4228 1.5031 1.1057 1.104 1.4019 1.4028 1.3979 1.0887 1.3973 1.0911 1.3989 1.0894 1.3987 1.0897 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 9 8 8 13 18 18 48 4 4 4 8 8 27 5 5 5 7 7 29 4 4 4 11 11 31 4 4 4 12 12 33 9 9 9 36 36 37 10 10 10 39 39 40 3 3 5 13 13 15 2 2 14 14 14 20 15 15 18 6 6 17 2 2 2 21 21 44 1 1 16 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 19 9 10 10 13 35 35 48 49 49 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 5 14 14 15 16 16 14 17 17 20 42 42 18 43 43 17 20 20 21 44 45 44 45 45 16 18 18 22 23 23 24 46 46 25 47 47 26 50 50 26 51 51 25 52 52 119.6644 112.2361 111.1577 113.2329 120.8296 116.3178 121.1791 120.8898 120.1447 115.9711 107.8266 110.4394 113.0728 108.7308 110.8486 105.8647 110.9768 109.6605 108.5661 109.761 111.233 106.5319 116.3593 107.3203 107.1442 109.7046 109.8216 105.9611 110.2595 112.7775 107.9843 110.129 109.0827 106.4576 111.8314 111.6471 110.8075 107.7058 107.2539 107.3688 110.8356 112.0081 111.0405 107.0308 107.8135 107.9166 120.8719 121.7267 117.2799 125.8588 116.4727 117.6403 113.8109 123.5771 122.6081 120.8866 118.6763 120.4359 119.018 121.3047 119.6749 120.0469 121.258 118.667 103.1139 108.5615 108.1723 112.2113 113.7503 110.5816 119.1303 119.7069 121.1627 120.3123 119.6138 120.0738 119.7348 120.4729 119.7922 119.903 119.6384 120.4546 120.2221 119.8193 119.9581 120.0624 119.8772 120.0604 120.001 119.9716 120.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 13 13 13 35 35 35 8 8 35 35 48 48 49 49 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 16 16 13 13 15 15 2 2 14 14 14 14 42 42 15 15 43 43 6 6 17 17 2 2 44 44 45 45 19 19 23 23 19 19 22 22 21 21 46 46 21 21 47 47 22 22 50 50 23 23 51 51 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 17 21 44 45 8 27 28 8 27 28 11 31 32 11 31 32 12 33 34 12 33 34 7 29 30 7 29 30 3 14 3 14 17 20 17 20 5 29 30 5 29 30 5 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 16 15 16 2 17 2 17 20 42 20 42 18 43 18 43 1 18 1 18 6 20 6 20 1 16 1 16 22 23 22 23 22 23 24 46 24 46 25 47 25 47 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 -179.2898 1.4124 -177.4672 -58.2796 61.7547 143.1751 24.5011 -93.9137 -88.8589 152.4671 34.0523 62.9888 -173.7335 -60.3026 -63.8702 59.4075 172.8384 162.3571 -74.0806 43.2651 -70.2175 53.3449 170.6906 95.7298 -25.7025 -141.7269 -69.6967 168.871 52.8466 8.2731 -175.6665 172.9882 -10.9515 171.306 -10.6465 11.6667 -170.2859 154.6207 -84.006 33.6367 -85.6183 35.7551 153.3978 30.3588 151.7322 -90.6251 -60.5808 60.1816 179.8119 177.3873 -61.8503 57.78 61.3105 -177.9271 -58.2968 -48.0648 71.3965 -167.8734 -173.1516 -53.6903 67.0398 70.3562 -170.1826 -49.4524 -153.8716 24.1412 30.104 -151.8832 -0.4122 178.8934 -178.4042 0.9014 -179.4674 0.1465 -1.2853 178.3286 179.5244 -1.0376 0.2869 179.725 -179.6139 0.5003 0.779 -179.1068 177.0098 -1.0879 -2.4376 179.4646 2.7565 -177.3584 -179.1697 0.7154 -125.1402 54.9067 118.2336 -61.7194 -8.2448 171.8021 -179.4596 0.6528 0.4933 -179.3943 179.9168 -0.8088 -0.0364 179.2381 -0.5586 179.7046 179.3298 -0.407 -0.3574 179.7217 -179.6259 0.4532 0.1667 -179.8041 179.9031 -0.0677 0.2933 -179.7359 -179.7859 0.1849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 312 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= 22578 NPrTT= 113198 LenC2= 18754 LenP2D= 56860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.85D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00175 0.00212 0.00243 0.00253 0.00317 0.00401 0.00541 0.00561 0.00654 0.00907 0.01174 0.01411 0.01539 0.01624 0.01697 0.01799 0.01858 0.01903 0.01945 0.02005 0.02034 0.02049 0.02084 0.02094 0.02101 0.02109 0.02114 0.02119 0.02129 0.02151 0.02187 0.02311 0.03373 0.03983 0.04038 0.04353 0.04653 0.04997 0.05170 0.05295 0.05393 0.05436 0.05505 0.05555 0.05611 0.05658 0.06760 0.07368 0.08753 0.09269 0.09539 0.10080 0.11190 0.12147 0.12620 0.12838 0.13263 0.13865 0.14049 0.15184 0.15237 0.15777 0.15919 0.15976 0.15978 0.15995 0.16000 0.16001 0.16003 0.16019 0.16040 0.16111 0.16191 0.16210 0.17417 0.17728 0.19940 0.20471 0.20880 0.21878 0.21987 0.22052 0.22961 0.23141 0.23539 0.23882 0.23958 0.24197 0.24750 0.24878 0.24999 0.25058 0.25340 0.25851 0.27886 0.28084 0.29044 0.29558 0.29911 0.31464 0.31753 0.32200 0.32214 0.32342 0.32411 0.32504 0.32612 0.32907 0.33051 0.33274 0.33323 0.33674 0.33762 0.33862 0.34065 0.34200 0.34264 0.34373 0.34497 0.34674 0.34857 0.34893 0.34920 0.34960 0.35222 0.35574 0.35693 0.36676 0.37861 0.40291 0.41124 0.41669 0.41910 0.42218 0.43840 0.44346 0.45073 0.45411 0.45765 0.45895 0.46247 0.46354 0.46858 0.46937 0.48020 0.48962 0.50426 0.83505 0.86511 RFO step: Lambda=-3.45383159D-08. 1 2 3 0.00151186 0.00000113 0.00000000 0.00000067 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.46826 2.66724 2.79741 2.41584 2.79602 2.80279 2.80117 2.77554 2.60862 1.93800 2.61788 1.92336 1.91833 2.93635 2.08763 2.11362 2.08375 2.08852 2.93800 2.09010 2.09036 2.91123 2.11832 2.09189 2.08943 2.08958 2.09031 2.08695 2.08808 2.08973 2.85396 2.70201 2.68026 2.66625 2.63223 2.06907 2.69154 2.06746 2.69151 2.85986 2.09693 2.09303 2.67478 2.68173 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2.08808 2.08972 2.85398 2.70199 2.68023 2.66623 2.63224 2.06908 2.69152 2.06748 2.69153 2.85979 2.09692 2.09302 2.67477 2.68172 2.67242 2.07282 2.66695 2.07168 2.67055 2.07012 2.67513 2.07045 2.07035 2.08519 2.00087 1.97322 2.02016 2.11899 2.10785 2.05546 2.08523 2.11573 2.08221 1.94351 1.91136 1.96171 1.87517 1.90112 1.86747 1.96131 1.90525 1.89244 1.88871 1.92252 1.89247 2.02907 1.89158 1.87022 1.90618 1.90558 1.85319 1.97923 1.95577 1.87115 1.90820 1.89291 1.85072 1.93983 1.95050 1.92246 1.88713 1.88164 1.87982 1.92072 1.95594 1.92458 1.88786 1.89680 1.87631 2.12707 2.10404 2.05203 2.22531 2.01690 2.04090 2.03872 2.12291 2.12155 2.12055 2.03405 2.12856 2.11118 2.11036 2.06157 2.12216 2.12080 2.04022 1.87586 1.88653 1.91322 1.94591 1.93968 1.90164 2.09111 2.06011 2.13197 2.10459 2.09699 2.08156 2.10233 2.09047 2.09037 2.10018 2.08642 2.09655 2.09495 2.09228 2.09591 2.09695 2.09183 2.09439 2.09032 2.09627 2.09659 2.98814 -0.15724 -2.97650 -0.87406 1.19653 2.41972 0.34833 -1.72483 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Displacement|RMS Displacement| 0.000081 0.000008 0.009980 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.189678e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 20 15 19 13 7 9 10 8 13 35 18 48 49 8 27 28 29 30 11 31 32 12 33 34 36 37 38 39 40 41 14 15 16 17 20 42 18 43 20 21 44 45 22 23 24 46 25 47 26 50 26 51 52 1.8353 1.4114 1.4803 1.2784 1.4796 1.4832 1.4823 1.4688 1.3804 1.0255 1.3853 1.0178 1.0151 1.5538 1.1047 1.1185 1.1027 1.1052 1.5547 1.106 1.1062 1.5406 1.121 1.107 1.1057 1.1058 1.1061 1.1044 1.105 1.1058 1.5103 1.4298 1.4183 1.4109 1.3929 1.0949 1.4243 1.0941 1.4243 1.5134 1.1096 1.1076 1.4154 1.4191 1.4142 1.0969 1.4113 1.0963 1.4132 1.0955 1.4156 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 9 8 8 13 18 18 48 4 4 4 8 8 27 5 5 5 7 7 29 4 4 4 11 11 31 4 4 4 12 12 33 9 9 9 36 36 37 10 10 10 39 39 40 3 3 5 13 13 15 2 2 14 14 14 20 15 15 18 6 6 17 2 2 2 21 21 44 1 1 16 19 19 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 19 9 10 10 13 35 35 48 49 49 8 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 5 14 14 15 16 16 14 17 17 20 42 42 18 43 43 17 20 20 21 44 45 44 45 45 16 18 18 22 23 23 24 46 46 25 47 47 26 50 50 26 51 51 25 52 52 119.4838 114.6438 113.0563 115.7428 121.4121 120.7687 117.7676 119.4755 121.2224 119.3016 111.3563 109.5165 112.3955 107.4331 108.9298 106.997 112.3719 109.1578 108.4311 108.212 110.1607 108.4305 116.2603 108.3772 107.1488 109.2177 109.1827 106.1837 113.3979 112.0566 107.2095 109.3339 108.4583 106.0382 111.1481 111.7525 110.1483 108.1253 107.81 107.7046 110.0461 112.0704 110.2697 108.169 108.6763 107.5046 121.8707 120.5522 117.5739 127.5017 115.56 116.934 116.8059 121.6372 121.5565 121.4974 116.5423 121.9585 120.962 120.9154 118.1181 121.5914 121.5139 116.8947 107.4767 108.0937 109.6193 111.4944 111.1348 108.9542 119.81 118.0347 122.1553 120.5845 120.1489 119.264 120.4546 119.7752 119.7691 120.3322 119.5427 120.1232 120.0323 119.8789 120.0869 120.1465 119.8526 120.0003 119.7664 120.1072 120.1262 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 13 13 13 35 35 35 8 8 35 35 48 48 49 49 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 16 16 13 13 15 15 2 2 14 14 14 14 42 42 15 15 43 43 6 6 17 17 2 2 44 44 45 45 19 19 23 23 19 19 22 22 21 21 46 46 21 21 47 47 22 22 50 50 23 23 51 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 17 21 44 45 8 27 28 8 27 28 11 31 32 11 31 32 12 33 34 12 33 34 7 29 30 7 29 30 3 14 3 14 17 20 17 20 5 29 30 5 29 30 5 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 16 15 16 2 17 2 17 20 42 20 42 18 43 18 43 1 18 1 18 6 20 6 20 1 16 1 16 22 23 22 23 22 23 24 46 24 46 25 47 25 47 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 171.1865 -9.0311 -170.5461 -50.082 68.5537 138.6216 19.9438 -98.8395 -85.7675 155.5547 36.7714 69.3505 -167.2367 -53.0398 -65.0417 58.3711 172.568 162.8155 -72.8142 43.1343 -62.0843 62.286 178.2346 83.0606 -36.991 -154.9321 -94.2686 145.6798 27.7387 1.3018 -179.3389 178.7084 -1.9323 -179.8179 0.1603 -0.0705 179.9076 174.8142 -64.5873 53.7946 -65.2674 55.331 173.713 50.3022 170.9006 -70.7174 -58.8354 62.0608 -178.2586 178.1891 -60.9147 58.7659 62.4807 -176.6231 -56.9424 -53.8857 66.52 -173.7621 -179.7196 -59.3139 60.404 65.0802 -174.5141 -54.7962 -175.4542 3.7622 5.1777 -175.6059 -0.9566 179.2608 179.8363 0.0537 -179.3865 0.137 -0.0838 179.4397 -179.7241 -0.5151 0.048 179.2569 -179.9315 0.0128 0.571 -179.4847 179.8621 -0.117 0.6316 -179.3475 0.0543 -179.8909 -179.9666 0.0882 -124.7891 55.7977 116.9214 -62.4918 -4.8475 175.7393 -178.9637 1.4043 0.4546 -179.1774 179.534 -0.9592 0.1131 179.62 -0.6019 179.9088 179.0302 -0.4591 -0.5343 179.7333 179.9617 0.2292 0.1781 -179.6568 179.6663 -0.1686 0.3875 -179.7777 -179.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.6858999999997 AuxInfo=1/0/N:11,12,9,10,26,24,25,22,23,8,7,16,17,19,21,14,20,18,15,13,1,6,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:52ClOO1NNNCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s4;s9;s10;s3s5;s13;s2s14;s14;s15;s6s17;s2;s1s16s18;s19;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s22;s23;s6;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970134 0.0972903 0.0785513 -13.97622 -9.97730 -9.97340 -9.97158 -9.96746 -9.94643 -9.92850 -9.91891 -9.91724 -9.91653 -9.91617 -9.91550 -9.90970 -9.90955 -9.90929 -9.90748 -9.90697 -9.90291 -9.90249 -9.87710 -9.87240 -9.18801 -7.01310 -6.99978 -6.99957 -0.99756 -0.94516 -0.86722 -0.82571 -0.81215 -0.80930 -0.80202 -0.76962 -0.72485 -0.69404 -0.69288 -0.67899 -0.67316 -0.66663 -0.63454 -0.62573 -0.58455 -0.56812 -0.56473 -0.55980 -0.54594 -0.54259 -0.51034 -0.50356 -0.49649 -0.49165 -0.47782 -0.46823 -0.44970 -0.44084 -0.43359 -0.42859 -0.41994 -0.41696 -0.40482 -0.40181 -0.39365 -0.38958 -0.38794 -0.38399 -0.37662 -0.37322 -0.36317 -0.36132 -0.35074 -0.34570 -0.33999 -0.33740 -0.32994 -0.32821 -0.32556 -0.32097 -0.31754 -0.31311 -0.31200 -0.30269 -0.29757 -0.29490 -0.29074 -0.27928 -0.27655 -0.27500 -0.25309 -0.24322 -0.23848 -0.20900 -0.19049 -0.18814 -0.17505 -0.15163 -0.05635 -0.05003 -0.04522 -0.02731 0.02491 0.03664 0.04507 0.06097 0.06457 0.07711 0.08077 0.08427 0.09070 0.09623 0.09929 0.10516 0.11072 0.11807 0.12219 0.12510 0.12677 0.13078 0.13604 0.13715 0.14477 0.14679 0.15233 0.15485 0.16139 0.16245 0.16764 0.17737 0.17832 0.18128 0.18640 0.18972 0.19150 0.19289 0.19559 0.20586 0.21248 0.21714 0.22148 0.22485 0.22828 0.23314 0.23527 0.24250 0.24830 0.25221 0.26096 0.26102 0.26611 0.27055 0.27308 0.27868 0.28766 0.28887 0.29421 0.30240 0.30771 0.31165 0.31251 0.31778 0.32341 0.32706 0.33211 0.33599 0.34340 0.34714 0.34984 0.35490 0.35994 0.36552 0.37187 0.37485 0.38017 0.38234 0.38913 0.39066 0.39317 0.39713 0.39973 0.40524 0.41130 0.41409 0.42320 0.43165 0.43371 0.43706 0.44025 0.44691 0.44828 0.45743 0.46277 0.46477 0.47935 0.48574 0.49537 0.49790 0.49953 0.50833 0.51152 0.52073 0.53496 0.54268 0.54564 0.55536 0.56960 0.57180 0.58843 0.59880 0.61985 0.62662 0.63161 0.63984 0.64928 0.65835 0.66478 0.67375 0.68271 0.69538 0.70143 0.71055 0.71575 0.72956 0.74713 0.77031 0.78990 0.79996 0.80293 0.81978 0.83785 0.84755 0.85915 0.87397 0.89055 0.89352 0.90154 0.90974 0.92013 0.92604 0.92784 0.93558 0.95732 0.95875 0.96775 0.97428 0.98508 0.99872 1.00350 1.02028 1.02789 1.04568 1.05270 1.06017 1.07871 1.09062 1.09557 1.10124 1.10518 1.11212 1.11949 1.12596 1.13309 1.13706 1.15074 1.16317 1.17588 1.17828 1.19026 1.20857 1.22208 1.24959 1.25838 1.28211 1.30593 1.32847 1.34307 1.34863 1.35506 1.39322 1.40855 1.43284 1.45430 1.50622 1.53044 1.54553 1.72503 1.83554 5.87628 5.90890 5.92363 8.88303 22.27285 22.32663 22.50425 22.51102 22.51846 22.54457 22.57138 22.57397 22.59455 22.60627 22.62547 22.64958 22.65795 22.66956 22.67777 22.68476 22.70657 22.72007 22.78732 22.80996 31.48504 31.52769 31.55816 41.57145 41.59340 217.80260 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 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0.01097 -0.44647 -0.23031 0.11526 0.06387 0.12229 0.17473 0.21612 0.24840 0.46605 0.12008 -0.35043 -0.46959 -0.49561 -0.24679 -0.11368 0.09148 0.14916 0.16382 0.11023 -0.02816 -0.07017 0.01112 0.73938 -0.18449 -0.04979 -0.03461 -0.00983 0.00007 -0.00022 -0.00068 0.00039 0.00567 0.02086 0.00004 -0.00826 0.00666 0.00245 0.00477 0.00165 0.00733 0.00392 0.00169 0.00269 -0.00073 0.00091 -0.00078 -0.00095 0.00083 -0.00119 0.01341 -0.00049 0.00008 0.00014 -0.00306 0.00024 -0.00056 0.00008 0.00000 -0.00008 0.00001 -0.00001 0.00008 -0.00070 -0.00013 0.00077 -0.00004 0.00011 -0.00001 -0.00107 -0.00020 0.00264 0.00216 0.00091 -0.00072 -0.00013 0.00075 -0.00053 0.00017 -0.00002 -0.00095 -0.00019 -0.00017 0.00084 -0.00005 0.00000 -0.00002 0.00001 -0.00197 -0.00111 0.00045 0.00544 -0.00021 -0.00388 -0.00556 -0.00122 0.00116 0.00069 -0.00145 0.00664 0.00142 0.00998 -0.00546 -0.00565 -0.00346 -0.00009 -0.00344 0.00624 0.00125 -0.00911 -0.00415 -0.00769 -0.01315 0.00319 -0.06226 -0.00117 0.00590 -0.01006 -0.04665 0.02887 -0.01398 0.01160 -0.00660 -0.03016 -0.05463 -0.00113 0.02190 -0.09790 0.05153 -0.02278 0.00008 0.00892 -0.01537 0.00321 -0.00407 0.01054 -0.10000 -0.01568 -0.01100 0.02117 0.10999 -0.07565 0.01383 -0.01849 0.01292 0.01540 0.01106 0.00329 0.00478 0.00342 0.00976 0.00170 -0.00425 0.00963 -0.00088 -0.00453 0.00552 -0.00620 -0.00110 0.00524 -0.00329 0.01909 0.01806 0.02033 -0.03098 0.17877 -0.36061 -0.04524 -0.07443 0.23265 0.01288 -0.15480 0.20488 -0.33460 -0.29022 -0.00739 -0.19717 0.02342 -0.33424 -0.08217 0.47625 0.38393 0.26864 0.12195 0.17254 -0.35715 0.11001 -0.19484 -0.04764 -0.31664 0.38838 -0.23379 -0.10927 0.21760 -0.12313 0.14300 -0.17606 0.22704 -0.47955 -0.29403 0.15215 -0.29186 -0.61950 0.20034 -0.20035 0.29583 0.23627 -0.05580 0.26815 0.53351 -0.02006 0.13985 -0.20072 0.20803 -0.12679 -0.11889 -0.09114 0.04815 -0.35543 0.06129 -0.63089 -0.54023 0.03129 0.13360 0.24832 0.22780 -0.53654 0.53494 -0.63292 1.03722 -0.25098 0.74720 1.92127 -0.09107 0.14531 -0.42830 -0.30122 -0.30186 -1.00962 0.39042 0.00626 0.26062 0.31020 -0.25917 0.27122 -0.13854 0.09076 -0.11262 0.01220 0.31385 -0.28405 0.25954 -0.08239 -0.28874 0.06339 0.09679 -0.47567 -0.11854 -0.16446 -0.06122 -0.07364 -0.02955 0.17092 0.13396 0.24685 -0.19616 -0.51162 0.44036 1.50476 2.27739 2.23551 -0.94012 0.90285 0.51124 -0.28207 -0.08383 -0.04665 0.98599 -0.83648 -0.70423 -0.19503 0.08697 -0.53639 -0.15306 0.37314 -0.34765 -0.05717 -0.15554 -0.19707 -0.10593 0.18623 -0.13205 0.23451 0.05067 -0.12281 -0.20788 -0.27061 0.02555 -0.35210 -0.04013 -0.07282 -0.70820 -0.08017 0.69471 0.17355 -0.22574 0.09671 0.41639 0.33907 0.59067 0.00422 -0.18496 0.02323 -0.33438 0.54635 0.55105 0.30765 -0.17193 -0.92947 1.35901 0.22025 1.01415 0.55841 -0.12395 -0.47147 -0.32662 -0.56136 -0.15499 -0.68374 -1.51437 -0.71060 1.11902 1.73675 2.32497 1.48376 0.46621 -0.31271 -0.59764 -0.39285 -0.40439 0.16209 0.50439 -0.25741 -2.49164 0.73983 0.22448 0.11681 0.05116 0.00002 -0.00115 0.00418 0.00366 -0.01493 -0.09224 0.00143 0.09190 -0.06703 -0.02247 -0.06388 0.00624 -0.06613 -0.02858 -0.00584 -0.03838 0.05423 -0.02371 0.02414 0.02991 -0.00577 0.01846 -0.03931 0.01759 0.00143 -0.01010 0.03836 0.00170 0.00030 0.00072 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.5590 -7.8157 1.7707 8.0332 -139.0332 -167.7053 -160.1927 -16.3843 2.7521 -1.6745 16.6105 -12.0616 -4.5490 -16.3843 2.7521 -1.6745 11.1014 -99.4801 7.5429 7.4740 -126.0664 -15.2940 -50.7722 -34.2303 28.0177 17.8929 -11707.6414 -3963.3256 -1105.4782 -601.9773 139.9845 -261.3371 428.6288 178.4428 406.0097 -2631.6014 -2373.3421 -778.0926 95.1944 68.1755 -49.0862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.6858999999997 AuxInfo=1/0/N:11,12,9,10,26,24,25,22,23,8,7,16,17,19,21,14,20,18,15,13,1,6,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:52ClOO1NNNCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s4;s9;s10;s3s5;s13;s2s14;s14;s15;s6s17;s2;s1s16s18;s19;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s22;s23;s6;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1950527 0.1021123 0.0706523 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= 301 301 301 301 301 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 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 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 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 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= 22578 NPrTT= 113198 LenC2= 18196 LenP2D= 54341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.83D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1550.45471878414 -1550.40034053689 0.054378247251 -1550.69249810162 -0.292157564728 -1547.96064042612 2.731857675498 -1550.62920153251 -2.668561106388 -1550.91370724808 -0.284505715574 -1550.94341861282 -0.029711364736 -1550.94749421486 -0.004075602049 -1550.94921690831 -0.001722693449 -1550.94935214966 -0.000135241349 -1550.94935931837 -0.000007168708 -1550.94933796445 0.000021353922 -1550.94935099203 -0.000013027583 -1550.94934697097 0.000004021061 -1550.94935189532 -0.000004924348 -1550.94935207545 -0.000000180126 -1550.94935208060 -0.000000005158 -1550.94935208114 -0.000000000538 -1550.94935208115 -0.000000000005 -1550.94935208110 0.000000000048 -1550.94935208 20 1.545226818990e+03 -8.577074634158e+03 3.009590346989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19943887e-01 -3.07491434e+00 6.96663892e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046706652 0.022233389 -0.008561086 -0.014066232 -0.008866321 0.003536690 0.003832627 0.057155942 -0.040060570 0.002460951 -0.012564937 -0.007525193 -0.006074862 0.010150771 -0.001727916 0.001074724 0.000371826 -0.003596936 -0.004575612 0.009495473 0.001158582 0.010055440 0.002925516 0.003491474 -0.002901305 0.013918471 0.004657575 0.004928596 0.010495451 0.001372260 -0.001396405 -0.002757921 -0.002462689 -0.001356043 0.001216858 0.002540807 -0.013905384 -0.047043649 0.040112784 0.006430180 0.003478311 -0.001343900 0.005528615 0.008838724 -0.001324852 -0.003246767 0.007005969 -0.001939002 0.001000522 0.005776697 -0.001990360 0.005148813 -0.000504507 0.002784830 -0.001853225 0.005957084 -0.002260677 -0.031504593 -0.022297718 0.006999915 0.010355817 -0.008295395 0.004814699 0.003136625 -0.001406259 0.003263360 0.002736863 0.001193030 -0.007533942 -0.006324381 -0.004375540 0.009064481 -0.003993741 0.001945506 -0.008697245 -0.010405827 -0.002420805 0.001393810 -0.002236951 0.000524632 0.003546620 -0.000515625 -0.000222886 0.002947848 0.000872026 -0.009545857 0.002597458 -0.000809506 -0.003040883 -0.004771058 0.003290876 -0.001184511 -0.002679556 -0.001503638 -0.003315595 0.002429035 0.000721993 -0.001913532 -0.000554044 -0.002085247 0.001442622 -0.003994136 0.005405861 -0.002247071 -0.002358304 0.006759287 -0.001850040 -0.002356286 -0.003610359 -0.005023884 0.003568958 -0.004242321 0.001986939 -0.004982456 0.003266460 0.002785803 0.000673947 -0.005509403 -0.000805545 -0.003544893 -0.002950342 -0.004904259 0.005483855 -0.001579382 -0.003917320 0.000547180 0.000988847 -0.007666503 0.001827318 0.001857230 -0.002778015 -0.000142740 -0.000764383 -0.005429837 0.001734015 0.003618644 -0.001126588 0.003633219 0.001372970 0.001066882 -0.002089487 0.006886598 0.007815019 -0.001287356 -0.002196197 -0.011146769 0.003060865 -0.002086732 -0.001504692 0.003483569 -0.002310057 0.000994980 -0.003207710 -0.004432696 -0.000619053 0.000267240 0.057155942 0.010274454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.97449921401 -1550.97451776363 -0.000018549615 -1550.97451769815 0.000000065475 -1550.97451783598 -0.000000137828 -1550.97451784882 -0.000000012843 -1550.97451785597 -0.000000007144 -1550.97451785608 -0.000000000116 -1550.97451785610 -0.000000000016 -1550.97451786 8 1.544146869737e+03 -8.392265626554e+03 2.917804761610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704266 -18.811858 -18.707249 -14.024103 -13.999389 -13.973078 -9.982303 -9.981748 -9.978468 -9.975101 -9.957407 -9.935053 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0.088603 0.098646 0.104231 0.104970 0.112576 0.116769 0.119203 0.120445 0.124912 0.130327 0.135995 0.137403 0.141885 0.143877 0.148775 0.150387 0.159231 0.162259 0.167263 0.168460 0.174718 0.179174 0.182673 0.185986 0.190706 0.195214 0.199631 0.205059 0.207215 0.211093 0.213934 0.214788 0.222755 0.231551 0.232992 0.237932 0.243220 0.246638 0.251367 0.253957 0.260002 0.266024 0.268805 0.271102 0.274950 0.285670 0.291491 0.294584 0.299789 0.303661 0.312681 0.314319 0.319718 0.321867 0.327368 0.330133 0.337140 0.338764 0.341335 0.352006 0.352578 0.361103 0.361871 0.365204 0.368426 0.370339 0.379492 0.381287 0.387279 0.391057 0.391681 0.394573 0.402702 0.404775 0.407307 0.414435 0.417195 0.422099 0.429019 0.431289 0.435236 0.438042 0.446504 0.452143 0.456063 0.468797 0.474196 0.478377 0.485549 0.489382 0.492484 0.507453 0.513787 0.524040 0.531281 0.536438 0.544654 0.552007 0.575276 0.584830 0.600539 0.602595 0.614443 0.620385 0.627181 0.638082 0.657128 0.658930 0.671127 0.689075 0.698327 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15.955036 15.954701 15.954936 15.955880 15.955993 15.955826 15.954993 15.953546 15.952994 15.953356 15.959278 15.958151 15.959379 15.958210 15.957099 15.957504 21.398281 20.479671 20.496877 20.498024 2.516119 2.423552 1.852717 1.843409 2.001260 1.561471 2.057735 2.185860 1.680497 1.649477 1.608327 1.491878 1.617488 1.789585 1.765544 1.587305 1.593809 1.523597 1.387264 1.468718 1.610721 1.477055 1.574348 1.570956 1.333193 1.387095 1.102036 1.538435 1.211034 1.705292 1.456791 1.231539 1.307489 1.259623 1.248837 1.408963 1.328316 1.202485 1.204730 1.349915 1.441924 1.217522 1.068633 1.290677 1.331873 1.465814 1.263899 1.593861 1.763918 1.364264 1.185585 1.450977 1.547598 1.305805 1.454142 1.242830 1.879828 1.503302 1.673390 1.273372 1.323483 2.359192 1.736567 1.141003 1.233814 1.654351 2.027758 2.248745 1.793635 1.732118 1.485831 1.402552 1.732280 1.709476 2.701580 2.010879 1.953772 1.481142 1.256475 1.313549 1.182383 1.134805 1.348557 1.464761 1.101554 1.435937 1.275436 1.423136 1.901512 1.219926 1.269389 1.133162 1.379988 1.407838 1.258141 1.445091 1.243829 1.413086 1.289650 1.222646 1.588963 1.521858 1.133983 1.226774 1.493821 1.082674 1.401375 1.402175 1.355217 1.456214 1.326306 1.496596 1.452480 1.188070 1.454506 1.502988 1.391941 1.233024 1.400838 1.254211 1.426910 1.723774 1.469317 1.312174 1.293882 1.345486 1.442719 1.307556 1.473077 1.427330 1.474555 1.768095 1.567967 1.383303 1.675396 1.468530 1.528698 1.548539 1.631257 1.678650 1.684765 1.736690 2.014672 1.897186 2.032692 2.097451 1.782310 2.016785 2.169270 1.700847 1.819895 1.735195 1.776949 1.754356 2.083893 1.891217 2.183621 2.150584 2.092487 2.230590 2.185904 2.349038 2.376377 1.925709 2.003214 2.010675 2.105588 1.984845 2.066812 2.167577 2.266220 2.099237 2.113293 2.006285 1.986513 1.934170 1.871947 2.177239 2.354771 2.531643 1.966542 1.999875 2.606057 2.463313 2.885501 2.655926 2.597628 2.038465 2.377560 2.614395 2.364072 2.533143 2.844292 3.114422 2.656064 2.384118 2.365059 2.406898 2.437160 2.531298 2.660322 2.723115 2.599889 2.653456 2.755979 2.779154 2.891435 2.900297 2.860450 2.892391 2.745813 2.896894 2.754390 2.916730 2.793770 3.009124 2.936105 2.918607 2.840916 2.794235 2.889211 2.976511 2.811450 2.998033 2.952526 2.744599 2.581144 2.882914 2.601623 2.565326 2.637897 2.772725 2.785965 2.848219 2.766924 2.759057 3.028392 2.846642 2.671045 2.806763 2.884761 2.928619 2.807516 2.797004 2.782708 3.041470 2.947290 2.753786 2.986956 2.883425 3.029814 2.817386 3.406939 3.201662 3.463280 2.916641 3.964625 3.350844 5.145935 5.368735 16.518186 16.579654 16.514164 34.869069 57.410208 57.407916 57.405063 57.408128 57.409829 57.406471 57.408973 57.409037 57.401627 57.404645 57.399587 57.380565 57.386273 57.384740 57.391429 57.389283 57.396827 57.397277 57.381407 57.384957 80.071186 80.072997 80.071671 105.841873 105.843714 561.949014 1.544146869737D+03 PT50505.900S 2017-11-19T20:01:23.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74380 1.22406 0.97425 1.00989 1.08425 0.92673 1.78863 1.79844 1.80219 0.22791 0.22729 0.22761 0.74990 0.87262 0.91396 0.63547 0.85209 0.95517 1.13227 0.85936 0.93876 0.90647 1.11769 1.04721 1.29260 0.32774 0.23159 0.45732 1.13241 0.85930 0.96578 0.84172 1.28020 1.06758 1.07250 0.44636 0.25916 0.33283 1.15949 0.83079 0.83607 0.76715 0.88817 1.14690 0.94970 0.06073 0.33331 0.11967 1.15919 0.83112 0.82434 0.72404 0.96796 1.04525 1.09115 0.14461 0.24992 0.34444 1.15903 0.83137 0.81511 0.75194 0.97195 0.98623 1.20558 0.19355 0.21477 0.54499 1.17435 0.81410 0.73276 0.64715 0.79291 0.91959 0.91242 0.00517 0.18463 0.17160 1.17436 0.81418 0.73249 0.64108 0.79033 0.90742 0.92237 0.06242 0.17450 0.19472 1.17435 0.81423 0.73269 0.62118 0.89555 0.89284 0.83407 0.18585 0.13475 0.11006 1.17435 0.81420 0.73299 0.62081 0.89589 0.86986 0.85687 0.10897 0.12608 0.11298 1.17421 0.81438 0.72746 0.66677 0.92228 0.89737 0.90701 0.22704 0.15677 0.20329 1.17422 0.81432 0.72679 0.67473 0.89323 0.91955 0.90973 0.16435 0.22267 0.21356 1.17444 0.81395 0.78841 0.22164 0.88227 0.85231 0.79341 0.09574 0.11072 0.11889 1.17421 0.81387 0.74349 0.47243 0.91247 0.89192 0.85186 -0.03639 -0.15537 0.22381 1.17438 0.81378 0.77452 0.28876 0.81266 0.92843 0.82079 0.00835 -0.10762 0.17662 1.17436 0.81393 0.75151 0.54974 0.90873 0.95389 0.75907 0.07459 0.18550 0.20136 1.17416 0.81413 0.73550 0.52809 0.89552 0.92485 0.87178 0.10313 0.19410 0.30451 1.17439 0.81394 0.76603 0.29044 0.87126 0.90131 0.79867 -0.10032 -0.31475 0.12782 1.17437 0.81402 0.74403 0.69923 0.93583 0.70882 0.96429 0.12747 0.05954 0.23411 1.17421 0.81396 0.73042 0.70354 0.83576 0.89430 0.90979 0.06512 0.04776 0.26707 1.17434 0.81391 0.75553 0.38910 0.89144 0.80851 0.90904 -0.16998 0.14704 -0.18587 1.17437 0.81402 0.75251 0.54811 0.93065 0.78858 0.90897 0.13340 0.23174 0.18589 1.17436 0.81397 0.75340 0.54313 0.92793 0.78899 0.91179 0.04799 0.22147 0.18799 1.17439 0.81411 0.75616 0.51073 0.92204 0.78406 0.91475 0.00261 0.22485 0.12208 1.17438 0.81407 0.75688 0.50904 0.92839 0.78187 0.91246 0.02465 0.20489 0.10926 1.17439 0.81413 0.75640 0.52013 0.94429 0.78095 0.89448 0.15765 0.19781 0.00744 0.51369 0.25465 0.51764 0.25460 0.50366 0.23877 0.51169 0.26311 0.51535 0.27110 0.51351 0.26214 0.51728 0.29299 0.51515 0.27504 0.48861 0.17603 0.51631 0.25791 0.51641 0.27003 0.51257 0.26550 0.50985 0.25306 0.51662 0.26917 0.51450 0.27460 0.50389 0.20636 0.52066 0.22842 0.51375 0.26296 0.51580 0.25687 0.51958 0.23732 0.51560 0.22125 0.49418 0.19135 0.50250 0.19379 0.51868 0.24671 0.51846 0.24264 0.51853 0.24335 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.014260 -0.311009 -0.257840 -0.091970 -0.382018 -0.674508 -0.354696 -0.413858 -0.395572 -0.313007 -0.696597 -0.713148 0.148207 0.107693 0.309330 -0.372673 -0.545784 0.671197 -0.461709 -0.441928 0.466934 -0.468236 -0.371012 -0.225792 -0.215903 -0.247677 0.231661 0.227757 0.257575 0.225207 0.213557 0.224352 0.189730 0.209806 0.335359 0.225786 0.213565 0.221928 0.237094 0.214210 0.210894 0.289750 0.250914 0.223290 0.227335 0.243098 0.263152 0.314471 0.303715 0.234615 0.238897 0.238117 0.00000 -13.97308 -9.98230 -9.98175 -9.97847 -9.97510 -9.95741 -9.93505 -9.92482 -9.92310 -9.92275 -9.92244 -9.92199 -9.91739 -9.91430 -9.91227 -9.91099 -9.91088 -9.90665 -9.90418 -9.87670 -9.87425 -9.18318 -7.00869 -6.99540 -6.99497 -0.98490 -0.92014 -0.86415 -0.82650 -0.81418 -0.79732 -0.79091 -0.76265 -0.72196 -0.69287 -0.69131 -0.67536 -0.67357 -0.66698 -0.63649 -0.62788 -0.58294 -0.56781 -0.56294 -0.56119 -0.55020 -0.54309 -0.51071 -0.50377 -0.49725 -0.48759 -0.47623 -0.47097 -0.44616 -0.43888 -0.43564 -0.42697 -0.42101 -0.41792 -0.40142 -0.40076 -0.39306 -0.38916 -0.38866 -0.38268 -0.37467 -0.37170 -0.35896 -0.35782 -0.35180 -0.34370 -0.33810 -0.33663 -0.33084 -0.32576 -0.32363 -0.31788 -0.31690 -0.31485 -0.30988 -0.30089 -0.29552 -0.29212 -0.28853 -0.28314 -0.27528 -0.27385 -0.25469 -0.24323 -0.23994 -0.21261 -0.19506 -0.18568 -0.18265 -0.14558 -0.06203 -0.05455 -0.05312 -0.03533 -0.01691 0.02973 0.03395 0.05441 0.06912 0.07559 0.08180 0.08780 0.08860 0.09865 0.10423 0.10497 0.11258 0.11677 0.11920 0.12045 0.12491 0.13033 0.13599 0.13740 0.14189 0.14388 0.14877 0.15039 0.15923 0.16226 0.16726 0.16846 0.17472 0.17917 0.18267 0.18599 0.19071 0.19521 0.19963 0.20506 0.20722 0.21109 0.21393 0.21479 0.22275 0.23155 0.23299 0.23793 0.24322 0.24664 0.25137 0.25396 0.26000 0.26602 0.26881 0.27110 0.27495 0.28567 0.29149 0.29458 0.29979 0.30366 0.31268 0.31432 0.31972 0.32187 0.32737 0.33013 0.33714 0.33876 0.34133 0.35201 0.35258 0.36110 0.36187 0.36520 0.36843 0.37034 0.37949 0.38129 0.38728 0.39106 0.39168 0.39457 0.40270 0.40478 0.40731 0.41443 0.41720 0.42210 0.42902 0.43129 0.43524 0.43804 0.44650 0.45214 0.45606 0.46880 0.47420 0.47838 0.48555 0.48938 0.49248 0.50745 0.51379 0.52404 0.53128 0.53644 0.54465 0.55201 0.57528 0.58483 0.60054 0.60259 0.61444 0.62038 0.62718 0.63808 0.65713 0.65893 0.67113 0.68908 0.69833 0.70176 0.71556 0.74711 0.75638 0.77607 0.78231 0.78628 0.80387 0.81651 0.83078 0.83796 0.85589 0.87616 0.88343 0.88607 0.89234 0.89782 0.89959 0.91653 0.92801 0.92874 0.94089 0.95004 0.96425 0.97194 0.97918 0.98733 0.99435 1.00610 1.01071 1.02786 1.03492 1.06309 1.06994 1.08228 1.08819 1.09735 1.10559 1.10971 1.11846 1.12062 1.13507 1.14269 1.14471 1.15257 1.15876 1.17356 1.17789 1.19679 1.20794 1.21319 1.24487 1.26620 1.29703 1.30835 1.32162 1.34537 1.34996 1.37708 1.38911 1.41610 1.44462 1.48181 1.50848 1.55979 1.74128 1.80502 5.87763 5.91451 5.92547 8.83113 22.26421 22.31829 22.50042 22.50296 22.50977 22.53802 22.56285 22.56740 22.58763 22.59806 22.61967 22.63944 22.64325 22.65348 22.66031 22.66628 22.69431 22.70610 22.76227 22.79264 31.48003 31.53953 31.54883 41.54938 41.59626 217.73445 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 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74383 1.22403 0.97461 1.01027 1.08514 0.93326 1.79038 1.79691 1.80027 0.22835 0.22785 0.22806 0.76474 0.84763 0.88582 0.73482 0.86029 0.93768 1.13230 0.85940 0.93675 0.91724 1.14609 1.00897 1.28168 0.38987 0.22255 0.45095 1.13250 0.85923 0.96858 0.86136 1.28852 1.02559 1.06715 0.46455 0.24568 0.39172 1.15933 0.83101 0.82460 0.73058 0.89870 1.04218 1.08552 0.05724 0.18189 0.27428 1.15916 0.83111 0.82292 0.72599 0.96585 1.02327 1.12476 0.12122 0.20186 0.41238 1.15902 0.83141 0.81172 0.75387 0.97460 0.99638 1.18784 0.21547 0.24105 0.51346 1.17436 0.81419 0.73496 0.62112 0.80955 0.91680 0.89797 0.03919 0.18586 0.14927 1.17434 0.81419 0.73502 0.62654 0.79166 0.93455 0.90414 0.06751 0.21219 0.13541 1.17435 0.81427 0.73346 0.62321 0.93807 0.86528 0.81843 0.20631 0.13517 0.07902 1.17435 0.81426 0.73340 0.61027 0.85713 0.85627 0.90889 0.06302 0.13508 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-0.345789 -0.304875 -0.085336 -0.388502 -0.684809 -0.343273 -0.395550 -0.387580 -0.311010 -0.687538 -0.699382 0.156137 0.079952 0.330979 -0.366219 -0.538058 0.680017 -0.425009 -0.380804 0.457127 -0.441843 -0.374687 -0.220080 -0.223081 -0.233796 0.250332 0.174946 0.254622 0.209578 0.215318 0.226780 0.177215 0.205209 0.373754 0.224816 0.214812 0.215700 0.230655 0.215078 0.207067 0.303238 0.242574 0.226251 0.220918 0.234798 0.251367 0.323647 0.309586 0.231842 0.232713 0.234127 0.00000 3.27736465e-02 -3.24611756e+00 5.04324605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0833 -8.2508 1.2819 8.3502 -135.2865 -164.7870 -160.6463 -16.8482 2.7183 -6.9676 18.2868 -11.2137 -7.0731 -16.8482 2.7183 -6.9676 45.3738 -83.0286 5.8541 -15.9570 -117.6504 -11.0567 -35.4470 -29.7611 28.5802 21.2952 -11151.3832 -5759.1193 -1671.2473 -243.3997 231.4272 146.5793 872.1299 330.6600 948.3493 -2788.9082 -2394.1653 -1062.4943 284.6245 113.1464 78.7206 0 -1550.9745179 8.84E-9 1.087E-5 13.5957731,-8.3371179,-5.2586552,-12.5262602,2.0209983,-5.1802532 C01 [X(C20H26Cl1N3O2)] 0.0327736 -3.2461176 0.5043246 @ -0.000006883 -0.000005722 0.000000549 -0.000017091 0.000007946 0.000005951 0.000000085 -0.000008263 -0.000008033 -0.000001769 -0.000027084 -0.000012618 -0.000010673 -0.000022731 -0.000012084 0.000000238 0.000006182 0.000012116 -0.000033741 0.000021435 0.000013612 0.000029565 0.000015063 -0.000001293 0.000025555 -0.000011688 0.000018601 0.000028387 0.000014634 -0.000020591 -0.000005328 0.000015845 0.000018829 -0.000011084 -0.000025039 0.000024151 0.000007287 0.000033736 0.000028883 0.000008150 -0.000018737 -0.000013157 0.000022679 0.000005971 -0.000012389 0.000003782 -0.000018143 0.000003591 -0.000021796 -0.000002543 0.000005267 0.000010582 -0.000011883 -0.000002162 0.000004230 -0.000009792 0.000006866 0.000002562 0.000010548 -0.000006379 -0.000005597 0.000015642 -0.000027667 0.000000772 0.000001253 0.000008878 -0.000001555 -0.000004069 0.000005586 0.000005549 -0.000000295 -0.000005762 0.000010131 -0.000005549 0.000005427 -0.000000953 -0.000000252 -0.000003116 -0.000008140 0.000001134 -0.000009027 0.000009073 -0.000008370 -0.000001605 -0.000003163 -0.000008523 0.000004469 -0.000014729 -0.000002613 0.000000320 0.000000755 0.000009092 -0.000005350 -0.000002117 0.000008551 -0.000008512 0.000000167 0.000005393 0.000009742 -0.000008799 0.000003732 0.000000994 0.000001819 -0.000003209 0.000000105 0.000005716 0.000000424 0.000001450 -0.000008732 -0.000012148 -0.000003029 0.000001687 0.000004768 -0.000001033 0.000000006 0.000008810 -0.000002912 0.000003630 0.000003433 0.000001959 0.000005011 0.000007834 -0.000004582 -0.000003136 0.000005974 -0.000001435 -0.000002566 -0.000008827 0.000005683 -0.000000563 0.000005510 -0.000004708 -0.000000582 -0.000003882 0.000001213 -0.000000748 -0.000000971 -0.000001779 -0.000000100 0.000004514 0.000002604 -0.000010511 -0.000004564 0.000000166 -0.000007529 0.000007621 -0.000013648 -0.000000077 0.000000281 -0.000002180 0.000001052 -0.000002679 -0.000000663 -0.000000512 0.000002247 -0.000001294 349.6858999999997 AuxInfo=1/0/N:11,12,9,10,26,24,25,22,23,8,7,16,17,19,21,14,20,18,15,13,1,6,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:52ClOO1NNNCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s4;s9;s10;s3s5;s13;s2s14;s14;s15;s6s17;s2;s1s16s18;s19;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s22;s23;s6;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211484 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.6858999999997 0 1 AuxInfo=1/0/N:11,12,9,10,26,24,25,22,23,8,7,16,17,19,21,14,20,18,15,13,1,6,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:52ClOO1NNNCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s4;s9;s10;s3s5;s13;s2s14;s14;s15;s6s17;s2;s1s16s18;s19;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s22;s23;s6;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20697.inp" -scrdir="/scratch/" chk=000211484-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 000211484 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000051 0.083759 0.023979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.460383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2379.3395414896 320 740 320 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H26ClN3O2 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 0 349.6858999999997 AuxInfo=1/0/N:11,12,9,10,26,24,25,22,23,8,7,16,17,19,21,14,20,18,15,13,1,6,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:52ClOO1NNNCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s4;s9;s10;s3s5;s13;s2s14;s14;s15;s6s17;s2;s1s16s18;s19;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s22;s23;s6;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1950527 0.1021123 0.0706523 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= 22578 NPrTT= 113198 LenC2= 18196 LenP2D= 54341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.83D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1550.49398832087 -1549.83548380510 0.658504515771 -1550.51572331231 -0.680239507210 -1550.92065968632 -0.404936374007 -1550.93110527608 -0.010445589759 -1550.97261990359 -0.041514627510 -1550.97419449065 -0.001574587062 -1550.97438377066 -0.000189280012 -1550.97445291539 -0.000069144728 -1550.97446135459 -0.000008439205 -1550.97446427979 -0.000002925197 -1550.97447018869 -0.000005908902 -1550.97446626481 0.000003923878 -1550.97447535912 -0.000009094306 -1550.97447615920 -0.000000800086 -1550.97447617713 -0.000000017923 -1550.97447617777 -0.000000000641 -1550.97447617784 -0.000000000075 -1550.97447617782 0.000000000027 -1550.97447618 19 1.544147029377e+03 -8.392265754501e+03 2.917804707456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 939523252 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= 680000000 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= 2.20D-14 1.00D-09 XBig12= 6.85D+02 1.37D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.86D+02 3.39D+00. 156 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 6.31D-01 6.84D-02. 156 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.89D-04 2.36D-03. 100 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 9.42D-08 2.38D-05. 13 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 9.17D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.93D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 739 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.510 -22.821 276.420 10.418 -13.131 157.938 614.668 -30.271 510.583 25.732 -27.494 268.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8627.200S 2017-11-19T20:37:34.000+01:00 -100.70428 -18.81187 -18.70726 -14.02411 -13.99938 -13.97306 -9.98231 -9.98175 -9.97847 -9.97510 -9.95741 -9.93504 -9.92481 -9.92310 -9.92274 -9.92244 -9.92199 -9.91739 -9.91430 -9.91228 -9.91098 -9.91088 -9.90665 -9.90417 -9.87670 -9.87425 -9.18319 -7.00870 -6.99542 -6.99498 -0.98491 -0.92014 -0.86415 -0.82649 -0.81417 -0.79731 -0.79091 -0.76266 -0.72196 -0.69287 -0.69131 -0.67535 -0.67357 -0.66697 -0.63649 -0.62788 -0.58294 -0.56781 -0.56294 -0.56119 -0.55020 -0.54309 -0.51071 -0.50377 -0.49725 -0.48759 -0.47623 -0.47097 -0.44616 -0.43888 -0.43564 -0.42697 -0.42101 -0.41792 -0.40142 -0.40076 -0.39306 -0.38916 -0.38866 -0.38268 -0.37468 -0.37170 -0.35896 -0.35782 -0.35180 -0.34370 -0.33810 -0.33663 -0.33085 -0.32576 -0.32363 -0.31788 -0.31690 -0.31485 -0.30988 -0.30089 -0.29552 -0.29212 -0.28854 -0.28314 -0.27528 -0.27385 -0.25469 -0.24323 -0.23993 -0.21261 -0.19506 -0.18569 -0.18265 -0.14558 -0.06203 -0.05454 -0.05312 -0.03533 -0.01691 0.02973 0.03394 0.05441 0.06911 0.07559 0.08180 0.08778 0.08861 0.09865 0.10423 0.10498 0.11258 0.11677 0.11921 0.12045 0.12492 0.13033 0.13599 0.13740 0.14190 0.14389 0.14879 0.15039 0.15923 0.16226 0.16727 0.16846 0.17472 0.17917 0.18267 0.18598 0.19072 0.19522 0.19964 0.20508 0.20722 0.21110 0.21392 0.21479 0.22279 0.23156 0.23299 0.23794 0.24321 0.24664 0.25138 0.25397 0.26000 0.26600 0.26878 0.27110 0.27494 0.28562 0.29148 0.29458 0.29982 0.30367 0.31269 0.31433 0.31971 0.32187 0.32735 0.33016 0.33716 0.33876 0.34135 0.35200 0.35260 0.36111 0.36188 0.36521 0.36842 0.37034 0.37947 0.38131 0.38727 0.39105 0.39169 0.39460 0.40271 0.40475 0.40731 0.41444 0.41722 0.42210 0.42901 0.43128 0.43524 0.43807 0.44650 0.45217 0.45607 0.46879 0.47420 0.47839 0.48554 0.48939 0.49248 0.50747 0.51380 0.52405 0.53129 0.53646 0.54462 0.55203 0.57531 0.58486 0.60055 0.60259 0.61444 0.62037 0.62719 0.63806 0.65712 0.65896 0.67112 0.68908 0.69834 0.70174 0.71554 0.74714 0.75643 0.77606 0.78231 0.78628 0.80386 0.81652 0.83081 0.83795 0.85590 0.87615 0.88343 0.88606 0.89233 0.89782 0.89960 0.91653 0.92801 0.92873 0.94089 0.95004 0.96427 0.97194 0.97920 0.98733 0.99436 1.00610 1.01072 1.02783 1.03495 1.06308 1.06994 1.08227 1.08819 1.09735 1.10559 1.10970 1.11844 1.12061 1.13508 1.14271 1.14472 1.15259 1.15877 1.17357 1.17791 1.19682 1.20793 1.21318 1.24488 1.26620 1.29703 1.30838 1.32163 1.34540 1.34996 1.37707 1.38910 1.41611 1.44463 1.48181 1.50848 1.55985 1.74128 1.80503 5.87758 5.91450 5.92541 8.83112 22.26421 22.31830 22.50043 22.50296 22.50977 22.53802 22.56286 22.56741 22.58763 22.59805 22.61967 22.63944 22.64326 22.65348 22.66031 22.66629 22.69431 22.70610 22.76227 22.79264 31.48003 31.53954 31.54885 41.54937 41.59626 217.73443 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.073949 -0.345796 -0.304840 -0.085274 -0.388549 -0.684789 -0.343135 -0.395527 -0.387850 -0.310937 -0.687438 -0.699323 0.156163 0.079930 0.330874 -0.366143 -0.537938 0.679947 -0.425084 -0.380747 0.457248 -0.441900 -0.374684 -0.220067 -0.223134 -0.233754 0.250281 0.174869 0.254583 0.209598 0.215363 0.226852 0.177203 0.205201 0.373758 0.224801 0.214797 0.215690 0.230612 0.215063 0.207049 0.303216 0.242519 0.226287 0.220917 0.234801 0.251346 0.323654 0.309579 0.231836 0.232713 0.234111 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C -0.073949 -0.345796 -0.304840 -0.085274 -0.014791 -0.051555 0.082014 0.068653 0.054366 0.071466 -0.032150 -0.046598 0.156163 0.079930 0.330874 -0.062927 -0.295419 0.679947 0.022119 -0.380747 0.457248 -0.207099 -0.123338 0.011769 0.009579 0.000356 0.00000 1.70206960e-01 3.17261960e+00 8.35544064e-01 3.70509882e+02 -2.28210347e+01 2.76420192e+02 1.04180628e+01 -1.31306838e+01 1.57938052e+02 -8.9983 -3.5335 -0.0013 0.0017 0.0018 2.9018 6.6925 14.7656 20.7196 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 -6.3869 14.7036 20.6507 25.4596 26.6305 42.5502 57.0789 61.4847 72.2144 78.0983 89.4580 105.8469 131.1918 142.0030 158.3337 167.0894 198.1375 215.0425 228.3333 240.3199 244.4276 271.3376 284.3540 290.3899 296.8016 305.3956 347.0614 359.4801 382.9682 394.1138 397.5578 402.4484 408.4309 439.1422 446.1609 486.1305 486.8380 490.6323 526.1166 562.1218 596.8494 613.6292 620.7701 633.3163 666.8750 696.2580 699.1550 706.6812 730.5883 740.1676 748.9092 758.0801 761.0469 772.3430 803.5315 825.9835 828.3355 840.9249 854.5615 896.6673 916.2008 938.7083 941.9857 973.1007 978.3614 990.2401 996.3009 1000.7542 1001.9995 1011.9740 1026.7039 1029.9074 1051.8769 1054.6742 1068.9543 1076.8491 1089.6723 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