Gaussian 09 GINC-KIMIK2020 CBGUSER 000211268 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 315.6464999999998 0 1 AuxInfo=1/0/N:17,14,23,22,21,20,8,7,9,10,12,13,11,16,15,19,18,1,6,5,3,2,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,17.3/rA:50ClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s6;s3s11;s4s15;s14;s4;s1s18;s18;s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3196.inp" -scrdir="/scratch/" chk=000211268.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 000211268 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 35 16 16 16 14 14 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 34.9688527 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 19 12 13 15 46 16 18 7 9 10 8 11 14 8 24 25 26 27 12 28 29 13 30 31 15 32 33 34 35 36 37 17 38 39 16 40 41 42 43 44 45 19 20 21 22 47 23 48 23 49 50 1.7161 1.4431 1.4424 1.4298 0.9842 1.4634 1.3699 1.4991 1.5011 1.5011 1.4986 1.4951 1.5021 1.5442 1.1143 1.1115 1.1099 1.1138 1.5362 1.1101 1.1127 1.5371 1.1105 1.1116 1.5449 1.1154 1.1103 1.1041 1.1036 1.1035 1.1043 1.529 1.1117 1.113 1.5389 1.1163 1.102 1.1045 1.0948 1.097 1.0979 1.4142 1.3996 1.3911 1.3998 1.0855 1.4016 1.0915 1.397 1.0909 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 16 7 7 9 8 8 11 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 12 12 28 5 5 5 13 13 30 6 6 6 15 15 32 2 2 2 9 9 34 2 2 2 10 10 36 6 6 6 17 17 38 3 3 3 11 11 16 4 4 4 15 15 41 14 14 14 43 43 44 4 4 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 46 18 9 10 10 11 14 14 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 15 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 17 38 39 38 39 39 11 16 40 16 40 40 15 41 42 41 42 42 43 44 45 44 45 45 19 20 20 18 21 21 22 47 47 23 48 48 23 49 49 22 50 50 112.2818 110.5512 118.1968 110.9734 110.6897 109.4328 111.6619 111.6888 111.1123 107.9947 113.4814 109.8215 110.6449 108.7249 106.0889 108.5969 113.2282 109.104 110.774 108.8384 106.1953 108.6363 108.4193 112.8332 109.9456 109.7958 107.1774 108.5214 108.3861 112.8981 109.7108 109.8082 107.4755 107.4284 111.0554 114.2217 109.0683 109.0737 105.91 110.6232 108.8517 102.3572 111.8032 112.2889 110.484 110.708 102.4004 108.8812 112.2675 111.69 110.4785 109.8461 112.6814 108.3921 110.1361 109.1444 106.5225 109.2837 110.0601 102.7988 112.5718 111.8471 109.8382 103.559 108.6495 108.9045 111.9171 111.4515 111.9488 111.0282 111.922 111.0703 107.8484 107.9956 106.7746 113.2464 126.3654 120.3877 119.1069 120.5772 120.3159 118.6875 121.2576 120.0532 119.3415 120.1074 120.5507 121.0191 119.2067 119.7742 120.2461 119.59 120.1639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 46 46 46 18 18 18 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 14 14 14 8 8 8 14 14 14 8 8 8 11 11 11 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 38 38 38 39 39 39 3 3 3 11 11 11 40 40 40 4 4 20 20 4 4 19 19 1 1 18 18 18 18 47 47 19 19 48 48 20 20 49 49 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 13 13 13 15 15 15 16 16 16 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 34 35 10 36 37 11 16 40 15 41 42 19 20 8 24 25 8 24 25 12 28 29 12 28 29 13 30 31 13 30 31 7 26 27 7 26 27 15 32 33 15 32 33 17 38 39 17 38 39 6 26 27 6 26 27 6 26 27 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 3 16 40 3 16 40 3 16 40 43 44 45 43 44 45 43 44 45 4 41 42 4 41 42 4 41 42 1 21 1 21 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 -58.0908 65.1282 -177.9127 58.1511 178.012 -65.0014 67.471 -56.6319 -173.5966 177.968 -62.9121 59.267 -171.4943 8.7503 -84.4374 38.6069 157.1465 153.8512 -83.1045 35.4351 178.0198 58.5637 -59.9888 -59.5365 -178.9925 62.455 -177.9091 -58.8191 60.1222 59.4779 178.5679 -62.4908 -75.5614 47.9184 165.9433 159.3345 -77.1857 40.8392 140.4381 21.2443 -98.4441 -94.1382 146.6679 26.9795 -74.4122 48.7839 166.4155 160.1792 -76.6247 41.0069 -177.8862 57.1753 -59.2232 57.3584 -67.5802 176.0213 -58.7716 176.2899 59.8914 58.0824 -63.4105 171.7472 176.5796 55.0867 -69.7556 -65.7407 172.7664 47.9241 -58.1114 -171.8687 63.4006 -176.365 69.8777 -54.8529 65.7246 -48.0327 -172.7633 166.2424 -71.1436 53.093 -73.298 49.316 173.5526 41.9419 164.5559 -71.2075 -172.48 66.9445 -52.2939 62.8406 -57.7348 -176.9732 -53.7701 -174.3455 66.4161 69.544 -47.3027 -173.5293 -52.6325 -169.4793 64.2941 -177.9702 65.1831 -61.0435 0.8926 -179.1918 -179.3357 0.5799 179.2649 -0.2581 -0.4746 -179.9977 179.525 -0.2442 -0.3894 179.8413 0.1948 -179.7519 179.7238 -0.223 0.1088 -179.9304 179.8769 -0.1623 -0.0118 -179.9724 179.9346 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 300 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 50 50 50 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= 19306 NPrTT= 95829 LenC2= 17054 LenP2D= 52114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00258 0.00291 0.00311 0.00375 0.00495 0.00506 0.00579 0.00748 0.00804 0.00935 0.01152 0.01296 0.01808 0.01892 0.01955 0.02049 0.02061 0.02093 0.02100 0.02102 0.02114 0.02130 0.02147 0.02547 0.03090 0.04045 0.04101 0.04311 0.04380 0.04524 0.04770 0.04967 0.05036 0.05121 0.05354 0.05406 0.05442 0.05472 0.05487 0.05520 0.05610 0.05730 0.05981 0.06209 0.06286 0.06911 0.07693 0.08378 0.08714 0.08847 0.08960 0.09034 0.09162 0.09268 0.09426 0.10813 0.10831 0.11605 0.11829 0.12631 0.12886 0.12966 0.13152 0.13353 0.13519 0.14982 0.15568 0.15861 0.16000 0.16001 0.16006 0.16009 0.16040 0.16069 0.16148 0.16998 0.17787 0.18749 0.19578 0.20369 0.21201 0.21595 0.21700 0.22008 0.22391 0.22588 0.23306 0.24041 0.24820 0.25035 0.25811 0.27207 0.27589 0.28133 0.28433 0.28801 0.29123 0.29284 0.29703 0.31374 0.31724 0.31956 0.32061 0.32137 0.32265 0.32294 0.32359 0.32412 0.32444 0.32467 0.32538 0.32564 0.32612 0.32724 0.32999 0.33188 0.33208 0.33230 0.33292 0.33304 0.33458 0.33601 0.33906 0.33948 0.34185 0.34461 0.34681 0.34745 0.35059 0.35363 0.36396 0.37543 0.38158 0.39017 0.40611 0.41813 0.41959 0.45023 0.45861 0.46008 0.48635 0.50581 0.52598 RFO step: Lambda=-1.79355602D-08. 1 2 3 0.00155326 0.00000112 0.00000000 0.00000030 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 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 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 3.44181 2.78436 2.78293 2.77888 1.87702 2.79841 2.63083 2.80462 2.81152 2.80858 2.81213 2.80632 2.81481 2.92093 2.11014 2.08978 2.11020 2.08525 2.90448 2.08981 2.11503 2.90620 2.09144 2.11558 2.92842 2.08840 2.10571 2.10069 2.08377 2.08404 2.10092 2.91021 2.11392 2.09084 2.89554 2.08794 2.09154 2.09111 2.08998 2.08775 2.08682 2.68292 2.67925 2.65284 2.66984 2.06659 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2.81155 2.80867 2.81218 2.80622 2.81477 2.92091 2.11015 2.08978 2.11019 2.08525 2.90448 2.08980 2.11504 2.90619 2.09143 2.11557 2.92844 2.08839 2.10572 2.10069 2.08378 2.08404 2.10091 2.91021 2.11393 2.09084 2.89554 2.08794 2.09155 2.09111 2.08998 2.08776 2.08683 2.68295 2.67924 2.65284 2.66985 2.06660 2.67550 2.06736 2.66779 2.06952 2.06779 1.91224 1.87186 2.07669 1.96654 1.97606 1.91360 1.96892 1.97960 1.96576 1.94855 1.94807 1.89735 1.91861 1.88564 1.86239 1.95086 1.94391 1.90485 1.91979 1.88598 1.85498 1.91983 1.91086 1.93868 1.90536 1.90763 1.88083 1.91494 1.90197 1.95001 1.90826 1.90245 1.88567 1.96394 1.90530 1.96181 1.88371 1.87559 1.86959 1.94178 1.91304 1.83982 1.91168 1.94068 1.91571 1.94235 1.84117 1.91381 1.94168 1.90855 1.91534 1.97168 1.94047 1.88048 1.91642 1.89710 1.85300 1.92680 1.93154 1.82456 1.96468 1.92133 1.88942 1.83254 1.91038 1.92195 1.93012 1.92252 1.94325 1.92806 1.95010 1.92557 1.87862 1.89688 1.88287 2.04003 2.17477 2.06838 2.07600 2.08525 2.12191 2.09686 2.09354 2.09279 2.08551 2.08706 2.11062 2.10564 2.08164 2.09591 2.08806 2.08892 2.10621 -1.00109 1.11585 -3.10663 1.00683 3.11472 -1.10706 1.26819 -0.91875 -2.94931 3.12116 -1.08974 1.05201 -3.06459 0.07638 -1.44512 0.71004 2.75960 2.65389 -1.47413 0.57543 3.05065 0.95694 -1.11816 -1.01474 -3.10846 1.09962 -3.05364 -0.96483 1.11755 1.01712 3.10594 -1.09487 -1.41917 0.73616 2.77885 2.60249 -1.52537 0.51732 2.53123 0.44035 -1.63152 -1.48335 2.70895 0.63708 -1.32023 0.84357 2.86723 2.69983 -1.41956 0.60410 2.98292 0.81402 -1.20400 0.81115 -1.35774 2.90742 -1.21488 2.89941 0.88139 1.01521 -1.10252 3.06030 3.11226 0.99453 -1.12584 -1.11767 3.04778 0.92742 -1.02452 -3.07228 1.09245 -3.10948 1.12594 -0.99251 1.11593 -0.93184 -3.05029 3.01273 -1.10243 1.00723 -1.16710 1.00092 3.11058 0.84390 3.01193 -1.16160 -3.13334 1.05898 -1.03557 0.97291 -1.11796 3.07067 -1.04716 -3.13803 1.05060 1.04430 -1.01464 3.11307 -1.12110 3.10314 0.94767 3.03425 0.97531 -1.18017 0.01269 -3.13569 -3.12832 0.00649 3.13532 -0.00502 -0.00691 3.13594 3.13318 -0.00531 -0.00159 -3.14008 0.00256 -3.13905 -3.14029 0.00129 -0.00292 3.14125 3.13553 -0.00349 0.00244 3.14143 -3.13914 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.008307 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.461437e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 19 12 13 15 46 16 18 7 9 10 8 11 14 8 24 25 26 27 12 28 29 13 30 31 15 32 33 34 35 36 37 17 38 39 16 40 41 42 43 44 45 19 20 21 22 47 23 48 23 49 50 1.8213 1.4734 1.4727 1.4705 0.9933 1.4809 1.3922 1.4841 1.4878 1.4862 1.4881 1.485 1.4895 1.5457 1.1166 1.1059 1.1167 1.1035 1.537 1.1059 1.1192 1.5379 1.1067 1.1195 1.5497 1.1051 1.1143 1.1116 1.1027 1.1028 1.1118 1.54 1.1186 1.1064 1.5323 1.1049 1.1068 1.1066 1.106 1.1048 1.1043 1.4197 1.4178 1.4038 1.4128 1.0936 1.4158 1.094 1.4117 1.0951 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 15 16 7 7 9 8 8 11 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 12 12 28 5 5 5 13 13 30 6 6 6 15 15 32 2 2 2 9 9 34 2 2 2 10 10 36 6 6 6 17 17 38 3 3 3 11 11 16 4 4 4 15 15 41 14 14 14 43 43 44 4 4 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 46 18 9 10 10 11 14 14 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 15 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 17 38 39 38 39 39 11 16 40 16 40 40 15 41 42 41 42 42 43 44 45 44 45 45 19 20 20 18 21 21 22 47 47 23 48 48 23 49 49 22 50 50 109.5621 107.25 118.9845 112.6773 113.2191 109.6434 112.8137 113.4207 112.6248 111.6444 111.6184 108.7059 109.9335 108.0372 106.7048 111.7761 111.3801 109.1392 109.9967 108.0548 106.2836 109.998 109.4859 111.0801 109.1684 109.298 107.7617 109.7174 108.9765 111.7307 109.3344 109.0005 108.0388 112.523 109.1694 112.3997 107.9291 107.4669 107.1185 111.2543 109.6087 105.4139 109.5314 111.1941 109.7627 111.2869 105.4914 109.6531 111.2499 109.3526 109.7415 112.9701 111.1797 107.7417 109.8038 108.6956 106.1699 110.3978 110.6669 104.5374 112.564 110.0869 108.2614 104.9919 109.4566 110.1213 110.5916 110.1501 111.3414 110.469 111.7353 110.3255 107.6356 108.6825 107.8819 116.8856 124.6057 118.5087 118.946 119.474 121.5789 120.1404 119.9509 119.9087 119.4887 119.5804 120.9306 120.6447 119.2695 120.0858 119.6373 119.6863 120.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 46 46 46 18 18 18 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 14 14 14 8 8 8 14 14 14 8 8 8 11 11 11 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 38 38 38 39 39 39 3 3 3 11 11 11 40 40 40 4 4 20 20 4 4 19 19 1 1 18 18 18 18 47 47 19 19 48 48 20 20 49 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 12 13 13 13 15 15 15 16 16 16 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 34 35 10 36 37 11 16 40 15 41 42 19 20 8 24 25 8 24 25 12 28 29 12 28 29 13 30 31 13 30 31 7 26 27 7 26 27 15 32 33 15 32 33 17 38 39 17 38 39 6 26 27 6 26 27 6 26 27 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 3 16 40 3 16 40 3 16 40 43 44 45 43 44 45 43 44 45 4 41 42 4 41 42 4 41 42 1 21 1 21 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 -57.3601 63.9305 -177.9991 57.6903 178.4625 -63.4269 72.6594 -52.637 -168.9834 178.7644 -62.501 60.2152 -175.5332 4.4326 -82.826 40.6649 158.0919 152.0257 -84.4834 32.9436 174.7873 54.8258 -64.0685 -58.1399 -178.1014 63.0043 -174.9552 -55.2752 64.0368 58.2773 177.9573 -62.7307 -81.2938 42.2007 159.2399 149.1359 -87.3696 29.6696 145.0073 25.2068 -93.501 -85.0161 155.1834 36.4756 -75.6198 48.3577 164.3047 154.7144 -81.3082 34.6389 170.956 46.6835 -68.9402 46.5161 -77.7563 166.62 -69.5658 166.1617 50.538 58.1661 -63.1696 175.3406 178.32 56.9843 -64.5056 -64.0402 174.6241 53.1343 -58.7024 -176.0299 62.5905 -178.1633 64.5091 -56.8705 63.9388 -53.3887 -174.7683 172.5979 -63.1891 57.6919 -66.8854 57.3276 178.2086 48.3372 172.5502 -66.5688 -179.5051 60.6973 -59.3144 55.7652 -64.0324 175.9558 -59.9778 -179.7754 60.2129 59.8242 -58.1438 178.354 -64.2402 177.7919 54.2896 173.8389 55.8709 -67.6313 0.7315 -179.6605 -179.2364 0.3716 179.6393 -0.2875 -0.3955 179.6777 179.5142 -0.3069 -0.0918 -179.9129 0.1471 -179.8546 -179.926 0.0723 -0.1661 179.9807 179.6525 -0.2007 0.1386 179.9903 -179.8597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6464999999998 AuxInfo=1/0/N:17,14,23,22,21,20,8,7,9,10,12,13,11,16,15,19,18,1,6,5,3,2,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,17.3/rA:50ClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s6;s3s11;s4s15;s14;s4;s1s18;s18;s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365903 0.000000 4.802623 8.878971 0.000000 2.800115 6.628360 2.849616 0.000000 4.383609 2.861399 6.471754 4.543544 0.000000 5.111531 6.595502 3.697465 3.523797 3.778105 0.000000 3.955961 4.265082 5.085771 3.318824 1.499147 2.471070 0.000000 4.827324 5.237974 4.845813 3.982328 2.462182 1.498558 1.544202 0.000000 3.812268 2.450342 6.675734 4.836534 1.501119 4.472478 2.472203 3.168633 0.000000 4.783125 2.451748 7.323114 4.983712 1.501097 4.887767 2.467969 3.756922 2.450719 0.000000 4.312425 7.020980 2.426925 2.778656 4.415710 1.495055 3.086229 2.476869 4.720674 5.521942 0.000000 4.994498 1.443105 8.208014 6.302813 2.467212 5.861520 3.813831 4.450636 1.536210 2.870666 6.220546 0.000000 5.753585 1.442429 8.731377 6.414086 2.466101 6.177161 3.810740 4.877361 2.868178 1.537050 6.835228 2.396176 0.000000 6.515759 7.708247 4.354920 4.892498 4.912745 1.502136 3.794203 2.483123 5.608381 6.083919 2.471731 6.872682 7.257368 0.000000 4.683050 7.993097 1.429779 2.359152 5.400579 2.450619 3.938502 3.685430 5.855673 6.233749 1.544911 7.382937 7.679824 3.267817 0.000000 4.239265 7.502094 2.433481 1.463387 5.073003 3.068812 3.641161 3.978109 5.674278 5.555366 2.565156 7.160240 7.068680 4.208176 1.538883 0.000000 7.544414 7.964552 5.573144 5.783895 5.194590 2.480661 4.231826 3.092226 6.184183 6.167796 3.786790 7.289242 7.275542 1.528986 4.337687 4.948983 0.000000 2.702973 6.282693 4.129255 1.369943 4.627960 4.566403 3.678098 4.747106 4.936178 4.656372 4.055082 6.245300 6.031664 6.003537 3.662524 2.431614 6.711742 0.000000 1.716116 5.593882 4.968482 2.325072 4.517792 5.284103 3.952749 5.138000 4.442281 4.478033 4.703541 5.598512 5.626324 6.768797 4.655367 3.678132 7.564238 1.414185 0.000000 4.008685 6.915919 4.947401 2.471698 5.344983 5.322465 4.432432 5.578020 5.903158 5.060102 5.038739 7.106059 6.439045 6.685744 4.390261 2.901665 7.151642 1.399581 2.441550 0.000000 2.703503 5.619376 6.294499 3.620658 5.158271 6.514173 4.884281 6.232489 5.062428 4.735748 6.056473 5.937825 5.668157 8.012766 5.975101 4.856352 8.687439 2.433313 1.391077 2.824365 0.000000 4.502824 6.920343 6.277262 3.708156 5.884910 6.543101 5.271251 6.594487 6.369099 5.276045 6.317107 7.361607 6.461380 7.942841 5.770482 4.296739 8.332238 2.408158 2.786931 1.399817 2.426638 0.000000 3.999196 6.316021 6.853272 4.154676 5.806290 7.061181 5.470073 6.883249 6.005277 5.128323 6.750257 6.834579 6.096363 8.533404 6.441324 5.100262 9.029633 2.791727 2.410469 2.434437 1.401598 1.396979 0.000000 2.912055 4.555292 4.409014 2.379529 2.195502 2.709054 1.114270 2.199882 2.631130 2.964789 2.749966 4.108810 4.325043 4.181160 3.454806 3.051862 4.888804 2.760843 2.958703 3.746370 4.036678 4.634250 4.758843 0.000000 4.573726 4.772373 5.270542 3.396765 2.147759 2.689672 1.111481 2.173001 3.403436 2.542302 3.503587 4.592824 4.010648 3.940468 3.991872 3.416280 4.067241 3.597782 4.154423 4.009465 4.973049 4.845811 5.273311 1.778603 0.000000 4.719172 5.138526 5.077493 4.416725 2.696381 2.188480 2.198219 1.109882 2.867418 4.164793 2.694862 4.097567 5.070184 2.926464 4.146170 4.637916 3.779716 5.230353 5.388951 6.241088 6.505048 7.219964 7.339582 2.602119 3.103322 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3.861704 2.927655 5.895066 5.589277 4.264950 6.929667 6.669414 2.202801 5.024268 5.312063 1.104790 6.888289 7.833744 7.088156 8.823937 8.169845 8.978623 4.637464 3.550025 3.731904 2.182476 5.689853 6.528665 5.115676 6.249820 4.901236 4.657712 6.652017 7.845188 7.450635 6.362808 2.575898 3.100022 4.799117 6.095240 4.512652 1.784400 0.000000 7.935714 8.468035 5.573809 5.459218 5.590819 2.788931 4.338562 3.616897 6.678167 6.321575 3.980680 7.929802 7.631635 2.184622 4.168969 4.317684 1.104299 6.217660 7.388397 6.218792 8.387644 7.377667 8.384957 4.764874 3.882807 4.548035 3.357797 6.495912 7.059981 5.834377 6.717860 4.802539 4.501203 7.859967 8.793976 8.333463 7.540484 3.107465 2.506565 3.694829 4.860891 3.521162 1.795850 1.785851 0.000000 3.888959 8.352730 0.993274 2.349733 6.259100 4.118020 5.155240 4.999326 6.067107 7.215124 2.738991 7.526072 8.470606 5.026741 2.003823 2.573235 6.267268 3.580744 4.207391 4.632851 5.558849 5.888777 6.282798 4.287593 5.677332 5.035390 6.021019 5.616784 5.621023 7.619483 6.908544 2.611055 2.995908 8.069570 7.699051 9.230058 8.976658 5.529005 4.654129 2.864754 2.898914 3.589608 7.014811 6.854415 6.152805 0.000000 4.979436 8.159126 4.847557 2.761573 6.116469 5.080676 4.956565 5.709515 6.725845 6.167098 4.985562 8.098203 7.646757 6.103184 4.122116 2.594718 6.316876 2.180434 3.434478 1.093594 3.925604 2.175496 3.441874 4.256597 4.551533 6.500068 6.368380 7.009241 6.203240 6.048706 5.572050 4.939729 6.017131 8.746285 8.670849 7.947063 8.309938 7.110124 6.080624 4.532357 2.349862 2.438893 7.249776 6.626583 5.547124 4.710765 0.000000 2.909969 6.432473 7.042584 4.560109 6.241607 7.558544 6.096752 7.361484 5.923636 5.915173 7.080318 6.703633 6.701010 9.022813 6.931123 5.891291 9.662629 3.448382 2.164206 3.925903 1.093993 3.442585 2.189428 5.178669 6.296702 7.581529 8.229696 6.509542 4.857161 6.500849 4.849865 6.223457 7.935874 7.761176 6.739818 6.744072 7.756247 9.635299 9.293937 7.911909 6.172271 6.116882 10.744659 9.624558 9.312975 6.219632 5.019489 0.000000 5.721361 8.508303 7.091562 4.650847 7.170839 7.230351 6.396233 7.524246 7.726603 6.721276 7.203685 8.841754 7.990279 8.359315 6.504106 4.979011 8.437848 3.440215 3.900090 2.169868 3.438691 1.095140 2.177698 5.723363 5.903376 8.286634 8.122825 8.291551 7.039618 6.595628 5.866480 6.925005 8.266903 9.630356 9.363853 7.957858 8.824604 9.328685 8.473055 7.009761 4.751828 4.785110 9.410108 8.545577 7.651668 6.747622 2.493550 4.353084 0.000000 4.969868 7.742688 7.976035 5.327807 7.239141 8.260485 6.887194 8.227953 7.405698 6.618568 8.051616 8.250397 7.563622 9.607907 7.622158 6.243424 9.913151 3.938544 3.425784 3.447860 2.176317 2.183240 1.094226 6.107824 6.671852 8.751985 8.937108 8.101520 6.503376 6.818171 5.546597 7.442561 9.059369 9.212210 8.545007 7.388815 8.579670 10.419230 9.841649 8.394013 6.249129 6.231228 10.971646 9.885217 9.318359 7.350206 4.348150 2.520071 2.518987 0.000000 0.2030777 0.1911586 0.1243699 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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 95829 LenC2= 16818 LenP2D= 50917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1457.36078953970 -1457.45167430925 -0.090884769555 -1457.71523966846 -0.263565359205 -1457.73024564292 -0.015005974460 -1457.76277098879 -0.032525345871 -1457.76406809161 -0.001297102816 -1457.76412874476 -0.000060653156 -1457.76414181887 -0.000013074107 -1457.76448648441 -0.000344665540 -1457.76448721907 -0.000000734659 -1457.76448724499 -0.000000025925 -1457.76448764186 -0.000000396867 -1457.76448766670 -0.000000024843 -1457.76448766829 -0.000000001586 -1457.76448766839 -0.000000000100 -1457.76448766849 -0.000000000097 -1457.76448767 16 1.452285602502e+03 -7.955941342497e+03 2.777847269595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96415588e-01 -6.77485633e-02 -7.79035471e-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 17 8 8 8 7 7 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 -0.023444456 0.019657709 0.037036539 -0.004781051 -0.017160882 0.007687530 0.021346111 0.007764610 0.021178042 0.005534178 0.009430454 0.001247942 0.013049123 -0.012139103 0.003929947 -0.014181032 0.010508553 0.013557290 -0.011504847 0.005576512 -0.003697147 0.009607797 -0.001464601 -0.012263183 -0.006633475 0.008509285 -0.003103807 -0.006061599 0.007090128 -0.006969777 0.000321087 -0.005609384 -0.009390991 0.000144950 -0.000363587 0.010100029 0.005049147 -0.008577172 -0.004261786 0.008847708 -0.006166487 -0.003899556 -0.000013292 0.002930958 -0.008546794 -0.006552154 0.007426128 -0.002423626 -0.000238809 0.001934625 -0.003482977 -0.005473045 -0.002684724 0.008568449 0.019220743 -0.019225667 -0.025386825 0.002440680 0.002103747 -0.002690291 -0.004608403 -0.006377551 0.004293353 0.005954338 -0.005623428 -0.008964003 0.000041802 -0.010716588 -0.001122820 -0.005000468 -0.000671141 -0.000987966 -0.004561278 0.001762495 0.001161959 0.000246187 0.001725082 0.004223912 0.004434256 -0.004393234 0.004539820 -0.000882123 -0.002388179 -0.000837035 0.001199354 -0.002337600 -0.001807438 -0.001094949 0.000153703 0.001939300 0.001346707 -0.001630164 0.003667232 0.002634312 0.005251075 -0.005390699 0.000874683 0.003241235 -0.002837023 -0.000961739 0.006685431 -0.000080505 0.000005777 0.007137550 0.002488996 0.002501106 0.002218315 -0.006791042 0.000801357 0.003864916 -0.005505532 -0.002364158 -0.000069555 0.003122473 -0.002646142 -0.003254553 -0.000267816 -0.007482560 -0.006317132 0.000644091 0.003277327 0.003688097 -0.001915636 0.001354182 0.001541451 -0.002021831 -0.001030506 0.007158023 -0.002060845 -0.004966573 -0.000608810 -0.000966175 0.004495388 -0.002062821 -0.000050235 -0.002630168 -0.004800803 0.002457879 0.002471269 0.003552058 -0.003039131 -0.001390677 -0.000604652 0.001482951 0.001521111 -0.001414558 -0.002236098 -0.000217173 -0.004249762 -0.000329143 0.037036539 0.007589241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1457.78446545830 -1457.78448671614 -0.000021257834 -1457.78448673371 -0.000000017574 -1457.78448679881 -0.000000065096 -1457.78448680411 -0.000000005306 -1457.78448680579 -0.000000001674 -1457.78448680587 -0.000000000081 -1457.78448680589 -0.000000000020 -1457.78448681 8 1.451537730620e+03 -7.818513111887e+03 2.709528907273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.707998 -18.809443 -18.757090 -18.751951 -13.992095 -13.988678 -9.987277 -9.970741 -9.960824 -9.957250 -9.933302 -9.932766 -9.926679 -9.923996 -9.923131 -9.923085 -9.918782 -9.918549 -9.916928 -9.916191 -9.914560 -9.913473 -9.886655 -9.186777 -7.012675 -6.998936 -6.998254 -0.988467 -0.926496 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0.92271 0.91960 0.86244 0.23306 0.21762 0.12448 1.17441 0.81399 0.77564 0.24557 0.86465 0.77740 0.90308 0.06699 -0.09169 -0.05921 1.17443 0.81393 0.73863 0.72220 0.82645 0.93564 0.78988 0.16987 0.07975 0.07193 1.17432 0.81416 0.74944 0.51792 0.83270 0.93330 0.87047 0.22554 0.04988 0.16472 1.17440 0.81409 0.75589 0.51562 0.82396 0.90720 0.88133 0.18095 0.02687 0.12846 1.17441 0.81413 0.75448 0.53445 0.81568 0.90768 0.88079 0.19861 -0.00876 0.15637 1.17439 0.81419 0.75323 0.53009 0.81498 0.93984 0.85750 0.15639 0.14031 0.06214 0.51376 0.26605 0.51526 0.27740 0.51504 0.28101 0.51700 0.26546 0.51520 0.28256 0.50809 0.28584 0.51426 0.27733 0.50920 0.29670 0.51373 0.25534 0.51172 0.25822 0.51219 0.29805 0.51583 0.27086 0.51598 0.27274 0.51207 0.29783 0.51305 0.29065 0.51823 0.27379 0.51767 0.26555 0.51280 0.25329 0.50754 0.25457 0.50932 0.28051 0.51215 0.27346 0.50961 0.27250 0.48143 0.16465 0.51529 0.22748 0.51108 0.23142 0.51509 0.25418 0.51454 0.24949 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 Cl O O O N N 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 -0.044401 -0.247871 -0.442428 -0.302370 -0.095860 -0.122063 -0.360715 -0.378685 -0.348388 -0.350853 -0.419379 -0.318534 -0.315177 -0.326053 -0.128958 -0.315192 -0.673348 0.529176 -0.322722 -0.332451 -0.208757 -0.227848 -0.243052 0.220192 0.207339 0.203949 0.217541 0.202243 0.206067 0.208412 0.194097 0.230929 0.230064 0.189754 0.213317 0.211276 0.190101 0.196296 0.207974 0.216782 0.233906 0.237890 0.210169 0.214388 0.217889 0.353918 0.257230 0.257500 0.230730 0.235977 0.00000 5.73910084e-01 1.09961026e-01 -1.33304114e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4587 0.2795 -3.3883 3.6995 -155.5632 -141.4712 -146.2086 -14.7769 -8.8298 -1.3556 -7.8155 6.2765 1.5390 -14.7769 -8.8298 -1.3556 71.0884 -24.0640 -71.0583 30.1133 23.4434 -60.5357 -16.8964 -11.9928 -54.4870 -22.8220 -5757.3866 -4808.8979 -1906.9120 -291.7931 -479.9911 -252.5741 318.5471 -389.4012 441.1317 -1922.7683 -1170.4204 -1197.3630 182.6349 -187.9819 -27.5359 0 -1457.7844868 5.316E-9 1.03E-5 -5.8106505,4.6664171,1.1442333,-10.9862998,-6.5647692,-1.0078275 C01 [X(C17H27Cl1N2O3)] 0.5739101 0.109961 -1.3330411 @ 0.000007317 -0.000000153 -0.000007708 -0.000011185 0.000003175 0.000010602 0.000011848 0.000002669 0.000000052 -0.000010411 0.000006859 -0.000009631 0.000000353 0.000030336 0.000005373 0.000022518 0.000018440 0.000026025 0.000012887 0.000023559 -0.000013486 -0.000009856 -0.000024045 -0.000005518 -0.000008182 0.000008692 0.000029828 -0.000012922 -0.000043662 -0.000020620 -0.000017323 0.000000405 -0.000029019 0.000003462 -0.000006822 -0.000001472 0.000006837 0.000003870 0.000008684 0.000002526 -0.000017909 -0.000007109 0.000009701 -0.000000529 0.000009767 -0.000002177 0.000007746 0.000007428 0.000009075 0.000002202 -0.000007470 0.000011309 -0.000017475 -0.000012237 -0.000023926 0.000002671 0.000036408 -0.000009696 -0.000000563 0.000006985 0.000010815 0.000004126 -0.000018010 0.000002038 -0.000004651 -0.000010305 -0.000006593 -0.000012164 0.000010873 -0.000004488 -0.000003343 0.000004988 -0.000002119 0.000004629 -0.000000883 0.000001939 0.000004874 0.000004394 0.000005286 -0.000002594 0.000001821 -0.000001140 0.000002058 -0.000005311 0.000005618 -0.000002416 -0.000002630 -0.000007556 0.000004467 0.000006746 -0.000001216 0.000008607 0.000010421 -0.000000133 0.000005224 -0.000008074 0.000011230 -0.000000092 -0.000002364 -0.000000250 0.000008431 0.000004684 -0.000000229 0.000010060 0.000006022 -0.000004737 0.000002895 0.000002735 -0.000001318 0.000004143 0.000002713 0.000003604 0.000002346 -0.000003446 0.000002952 -0.000001869 -0.000002187 -0.000003675 -0.000004120 -0.000013008 0.000005480 0.000000007 -0.000009200 0.000003631 -0.000004748 -0.000004345 0.000000525 0.000000039 -0.000003788 -0.000000796 -0.000007209 0.000000039 0.000002054 -0.000005134 -0.000004495 0.000001679 -0.000004417 -0.000001961 0.000001686 0.000000046 -0.000002919 -0.000005407 -0.000002285 0.000006278 -0.000003551 -0.000002270 -0.000000312 -0.000007482 -0.000004105 0.000004642 315.6464999999998 AuxInfo=1/0/N:17,14,23,22,21,20,8,7,9,10,12,13,11,16,15,19,18,1,6,5,3,2,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,17.3/rA:50ClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s6;s3s11;s4s15;s14;s4;s1s18;s18;s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211268 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H27ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6464999999998 0 1 AuxInfo=1/0/N:17,14,23,22,21,20,8,7,9,10,12,13,11,16,15,19,18,1,6,5,3,2,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,17.3/rA:50ClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s6;s3s11;s4s15;s14;s4;s1s18;s18;s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11692.inp" -scrdir="/scratch/" chk=000211268-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 000211268 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 35 16 16 16 14 14 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 34.9688527 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000046 0.073783 0.024368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.466442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2199.6619607167 292 672 292 92 92 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6464999999998 AuxInfo=1/0/N:17,14,23,22,21,20,8,7,9,10,12,13,11,16,15,19,18,1,6,5,3,2,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,17.3/rA:50ClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s6;s3s11;s4s15;s14;s4;s1s18;s18;s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854773 0.000000 4.792289 8.842931 0.000000 2.951918 6.963286 2.808309 0.000000 5.015112 2.910497 6.522052 4.884510 0.000000 5.620758 6.661591 3.801813 3.665602 3.817714 0.000000 4.684849 4.322282 5.297446 3.752351 1.484138 2.512027 0.000000 5.513743 5.329079 4.912677 4.241404 2.506810 1.488115 1.545691 0.000000 4.365721 2.484987 6.489306 5.002582 1.487790 4.443679 2.473621 3.218955 0.000000 5.415882 2.485614 7.540572 5.476927 1.486237 4.968341 2.480084 3.790313 2.430859 0.000000 4.798576 7.031248 2.480391 2.935066 4.434217 1.485041 3.208563 2.476602 4.626079 5.633998 0.000000 5.459278 1.473419 7.978051 6.485786 2.477880 5.843590 3.819164 4.497117 1.536983 2.868174 6.100282 0.000000 6.325545 1.472666 8.846159 6.855975 2.473116 6.245376 3.820902 4.914775 2.863952 1.537892 6.887153 2.406816 0.000000 7.055209 7.813611 4.462087 4.950885 4.965125 1.489536 3.786590 2.489037 5.662526 6.119139 2.475070 6.941699 7.311906 0.000000 4.897340 8.111531 1.470523 2.390535 5.542761 2.523848 4.182759 3.768311 5.802436 6.528326 1.549652 7.327560 7.908666 3.260178 0.000000 4.417800 7.795512 2.469962 1.480854 5.332354 3.075352 3.951698 4.080559 5.744209 6.005445 2.563485 7.271352 7.477689 4.070695 1.532254 0.000000 8.046155 8.202827 5.691746 5.796470 5.344661 2.526019 4.223043 3.179090 6.352072 6.252187 3.806506 7.529327 7.442125 1.540017 4.350754 4.785742 0.000000 2.799262 6.818665 4.118291 1.392177 5.098983 4.704562 4.162790 5.047533 5.264888 5.315213 4.220116 6.626216 6.668159 6.039412 3.713451 2.475699 6.674523 0.000000 1.821327 6.279294 4.957098 2.396127 5.150531 5.583110 4.580863 5.635367 4.999475 5.233720 5.017837 6.182091 6.374433 7.013383 4.769951 3.758246 7.735069 1.419738 0.000000 4.114797 7.537185 4.986300 2.488029 5.785064 5.323338 4.798637 5.745508 6.224028 5.753067 5.104347 7.536681 7.158899 6.524604 4.409595 2.919341 6.874591 1.417799 2.438707 0.000000 2.793565 6.534006 6.303063 3.700694 5.869135 6.793069 5.499039 6.733063 5.756992 5.607888 6.361140 6.729994 6.608374 8.224768 6.089856 4.938036 8.806849 2.464507 1.403823 2.832034 0.000000 4.626248 7.750148 6.327670 3.757622 6.432896 6.582501 5.681064 6.826874 6.848340 6.092913 6.431601 7.993424 7.366306 7.814127 5.812640 4.331172 8.062431 2.453120 2.804964 1.412817 2.444237 0.000000 4.113688 7.288060 6.895281 4.233945 6.477658 7.232354 5.996239 7.270016 6.649076 6.030961 6.975150 7.633058 7.110674 8.583276 6.532263 5.170381 8.955945 2.844327 2.435566 2.454038 1.415809 1.411732 0.000000 3.640011 4.610500 4.571049 2.741609 2.161176 2.675411 1.116640 2.193836 2.626187 2.971251 2.865968 4.112155 4.337852 4.133427 3.612429 3.229610 4.782104 3.144062 3.526029 3.965169 4.552506 4.899269 5.155203 0.000000 5.305621 4.808361 5.735760 4.011638 2.116208 2.820489 1.105864 2.161163 3.386661 2.537886 3.764540 4.581398 3.998841 3.926038 4.471797 3.984808 3.977726 4.231100 4.825825 4.534340 5.596212 5.344441 5.830783 1.783176 0.000000 5.450868 5.152590 5.025132 4.642023 2.672725 2.161714 2.194672 1.116667 2.884875 4.133031 2.636668 4.067948 5.018512 3.000903 4.134053 4.681156 3.954172 5.530248 5.926543 6.424357 7.073406 7.498004 7.791341 2.657796 3.082583 0.000000 6.550091 5.554100 5.843514 5.222904 2.809495 2.123415 2.159637 1.103467 3.771455 3.944698 3.393127 4.808518 4.939479 2.538109 4.616876 4.910682 2.760838 5.952738 6.579230 6.495339 7.593601 7.522328 8.025301 3.080751 2.403625 1.776397 0.000000 4.496283 3.430709 5.980746 4.974770 2.129356 4.038425 2.686404 2.890545 1.105878 3.393419 4.070005 2.168287 3.856776 5.157456 5.391605 5.621908 6.044629 5.510060 5.353805 6.585096 6.301708 7.378708 7.262136 2.812140 3.748726 2.215739 3.530863 0.000000 3.354198 2.773089 6.182357 4.433484 2.159634 4.746628 2.789128 3.768244 1.119226 2.726673 4.677563 2.179907 3.298030 6.109905 5.636495 5.411246 6.870464 4.528800 4.051880 5.562935 4.760062 6.098206 5.757272 2.491067 3.642956 3.536190 4.501520 1.797441 0.000000 6.173994 3.433153 7.835408 5.778189 2.122155 4.983895 2.690787 3.907610 3.390402 1.106741 5.874330 3.860399 2.171870 5.989448 6.678056 6.075767 5.852320 5.594173 5.732493 5.792737 6.067067 6.120543 6.256738 3.353881 2.295161 4.483130 3.837496 4.229434 3.740642 0.000000 4.699387 2.768785 7.338041 4.998050 2.166630 5.275171 2.807010 4.299604 2.733822 1.119516 5.731515 3.300651 2.177043 6.565984 6.426909 5.712902 6.784101 4.600470 4.359175 5.013376 4.575429 5.198224 4.998766 2.881477 2.840496 4.665879 4.663735 3.750050 2.551085 1.801538 0.000000 3.814027 6.224978 2.763859 2.537821 3.868908 2.122371 2.831724 2.502082 3.803899 5.054828 1.105133 5.292248 6.242586 3.383239 2.162669 2.764217 4.635060 3.724864 4.258785 4.818293 5.607615 6.045393 6.383627 2.253882 3.597860 2.454830 3.578638 3.278024 3.712016 5.476553 5.050340 0.000000 5.436022 7.615144 2.612601 3.856997 5.126020 2.169827 4.058832 3.049419 5.148990 6.445422 1.114294 6.528054 7.580984 2.614849 2.163254 3.496508 4.128213 5.196044 5.904581 6.142037 7.280941 7.478053 7.978847 3.816005 4.706406 2.880415 3.846477 4.391869 5.289507 6.736645 6.623978 1.785474 0.000000 6.405061 2.122747 8.416503 7.148607 2.752097 5.923387 4.100985 4.487730 2.177267 3.288072 6.342393 1.111640 2.686742 6.830157 7.689918 7.768755 7.338153 7.412493 7.108330 8.287012 7.723829 8.822457 8.570759 4.626430 4.825905 3.990560 4.577934 2.481324 3.099801 4.086981 3.995947 5.669492 6.667780 0.000000 5.397681 2.061685 8.236751 6.855458 3.442697 6.518356 4.652203 5.260121 2.191729 3.847441 6.559377 1.102685 3.333138 7.642468 7.767911 7.775991 8.373186 7.000470 6.385568 8.025812 6.912007 8.452424 7.953737 4.759400 5.500168 4.682435 5.682349 2.551050 2.486997 4.890253 4.081022 5.660172 6.891315 1.811242 0.000000 6.831823 2.062168 9.638347 7.452139 3.439764 7.129619 4.658522 5.866121 3.847596 2.193340 7.781138 3.334238 1.102825 8.213180 8.692109 8.109362 8.240448 7.075816 6.708964 7.419235 6.717262 7.423749 7.087258 5.095490 4.663719 6.058214 5.872089 4.889756 4.085367 2.555710 2.485719 7.129379 8.539715 3.672742 4.112250 0.000000 7.175950 2.122743 9.261023 7.489706 2.739300 6.323544 4.094139 4.910045 3.275350 2.175841 7.117137 2.682996 1.111757 7.208841 8.254526 7.960600 7.236893 7.445205 7.276705 7.927971 7.611089 8.235189 8.090215 4.826816 4.249665 4.975345 4.710512 4.074744 3.986319 2.481693 3.096554 6.584284 7.724160 2.481571 3.671721 1.811217 0.000000 7.483717 7.837270 4.998463 5.694798 5.133427 2.161963 4.192190 2.689965 5.680684 6.414259 2.934447 6.827096 7.438745 1.118639 3.994812 4.976865 2.188681 6.830938 7.675010 7.447455 8.917031 8.724962 9.393679 4.636537 4.515052 2.824525 2.602343 5.026110 6.261922 6.372297 6.975006 3.722483 2.710975 6.577547 7.473629 8.413201 7.220927 0.000000 7.258823 8.713118 3.921915 4.942369 5.870340 2.108865 4.598500 3.404909 6.465347 7.015538 2.522470 7.814730 8.268422 1.106426 2.863703 3.885090 2.165219 6.127979 7.194942 6.590220 8.453891 7.947692 8.789430 4.732936 4.733175 3.832400 3.615926 5.910368 6.789814 6.909963 7.351284 3.597652 2.484006 7.773066 8.444673 9.155661 8.234333 1.779015 0.000000 5.990560 8.950808 2.049117 3.353525 6.246049 2.770704 4.828278 4.210554 6.653619 7.231693 2.190500 8.163188 8.635246 2.996358 1.104889 2.151646 3.942041 4.578731 5.748810 5.039075 7.017716 6.449966 7.320188 4.435867 4.967744 4.665947 4.868635 6.216436 6.592980 7.248958 7.214825 3.084365 2.540312 8.428425 8.666918 9.420645 8.892212 3.807856 2.296090 0.000000 4.985231 8.780317 2.723581 2.123628 6.381180 4.063056 5.006135 5.153906 6.798667 6.951683 3.523551 8.317394 8.442385 4.868206 2.183049 1.106794 5.470739 2.787425 4.127905 2.882947 5.172161 4.241210 5.218888 4.271970 4.931952 5.772016 5.932752 6.702339 6.394994 6.967958 6.576947 3.788215 4.329007 8.849212 8.799720 9.007090 8.962990 5.821262 4.502721 2.469243 0.000000 4.911721 7.419948 3.427321 2.131867 4.827825 2.703470 3.393140 3.609624 5.508877 5.395805 2.771645 6.999801 6.911784 3.680935 2.177260 1.106569 4.095202 2.781641 4.084649 2.916643 5.131058 4.256544 5.202358 2.897660 3.172616 4.423806 4.278835 5.501528 5.305904 5.299403 5.195059 3.049495 3.811082 7.425671 7.641474 7.508973 7.332180 4.678449 3.701615 2.540977 1.827818 0.000000 9.062397 9.160899 6.341675 6.766867 6.345194 3.476590 5.288908 4.144392 7.320910 7.272573 4.618195 8.441343 8.395591 2.187703 5.098766 5.673293 1.105969 7.696684 8.787514 7.871999 9.879461 9.076145 10.012522 5.860957 5.062436 4.784285 3.639671 6.942350 7.890427 6.844957 7.853422 5.527647 4.740134 8.160980 9.273144 9.202875 8.103383 2.504168 2.508036 4.519381 6.265360 5.050580 0.000000 8.131092 7.522731 6.398170 6.137299 4.766805 2.821250 3.861704 2.927655 5.895066 5.589278 4.264950 6.929667 6.669414 2.202802 5.024268 5.312063 1.104790 6.888288 7.833744 7.088157 8.823937 8.169845 8.978623 4.637464 3.550025 3.731904 2.182477 5.689853 6.528665 5.115677 6.249819 4.901235 4.657713 6.652018 7.845188 7.450635 6.362808 2.575898 3.100022 4.799117 6.095241 4.512652 1.784400 0.000000 7.935714 8.468036 5.573810 5.459218 5.590819 2.788932 4.338562 3.616898 6.678168 6.321576 3.980680 7.929802 7.631635 2.184622 4.168969 4.317684 1.104299 6.217659 7.388397 6.218792 8.387644 7.377667 8.384957 4.764875 3.882807 4.548035 3.357798 6.495913 7.059982 5.834378 6.717860 4.802539 4.501204 7.859968 8.793977 8.333463 7.540484 3.107465 2.506565 3.694830 4.860891 3.521162 1.795850 1.785851 0.000000 3.888959 8.352730 0.993275 2.349733 6.259099 4.118020 5.155241 4.999326 6.067107 7.215124 2.738991 7.526072 8.470606 5.026742 2.003824 2.573235 6.267268 3.580744 4.207390 4.632852 5.558849 5.888777 6.282798 4.287593 5.677333 5.035391 6.021019 5.616785 5.621023 7.619483 6.908544 2.611056 2.995909 8.069571 7.699051 9.230058 8.976658 5.529006 4.654129 2.864755 2.898913 3.589609 7.014812 6.854415 6.152806 0.000000 4.979436 8.159126 4.847557 2.761573 6.116468 5.080676 4.956565 5.709515 6.725845 6.167099 4.985561 8.098203 7.646757 6.103184 4.122116 2.594718 6.316876 2.180434 3.434478 1.093594 3.925604 2.175496 3.441875 4.256597 4.551533 6.500068 6.368380 7.009241 6.203241 6.048706 5.572050 4.939729 6.017131 8.746286 8.670849 7.947063 8.309938 7.110124 6.080623 4.532357 2.349862 2.438893 7.249776 6.626582 5.547123 4.710765 0.000000 2.909969 6.432473 7.042584 4.560109 6.241606 7.558544 6.096753 7.361484 5.923636 5.915173 7.080317 6.703633 6.701010 9.022813 6.931123 5.891291 9.662629 3.448382 2.164207 3.925903 1.093993 3.442585 2.189427 5.178669 6.296703 7.581529 8.229696 6.509542 4.857161 6.500849 4.849865 6.223457 7.935874 7.761176 6.739817 6.744072 7.756247 9.635299 9.293937 7.911909 6.172271 6.116883 10.744659 9.624558 9.312975 6.219632 5.019489 0.000000 5.721361 8.508303 7.091562 4.650847 7.170839 7.230351 6.396233 7.524247 7.726603 6.721276 7.203685 8.841755 7.990279 8.359315 6.504106 4.979011 8.437848 3.440215 3.900090 2.169868 3.438691 1.095140 2.177699 5.723363 5.903377 8.286634 8.122826 8.291551 7.039618 6.595628 5.866481 6.925005 8.266903 9.630357 9.363853 7.957858 8.824604 9.328685 8.473055 7.009762 4.751828 4.785110 9.410108 8.545577 7.651668 6.747622 2.493550 4.353084 0.000000 4.969867 7.742688 7.976035 5.327806 7.239141 8.260485 6.887194 8.227953 7.405698 6.618568 8.051615 8.250397 7.563622 9.607907 7.622157 6.243424 9.913151 3.938544 3.425784 3.447860 2.176316 2.183240 1.094226 6.107824 6.671853 8.751985 8.937108 8.101520 6.503376 6.818171 5.546597 7.442560 9.059369 9.212210 8.545007 7.388815 8.579670 10.419230 9.841648 8.394013 6.249129 6.231227 10.971646 9.885216 9.318358 7.350205 4.348150 2.520071 2.518987 0.000000 C17H27ClN2O3 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 0 315.6464999999998 AuxInfo=1/0/N:17,14,23,22,21,20,8,7,9,10,12,13,11,16,15,19,18,1,6,5,3,2,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,17.3/rA:50ClOOONNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s6;s3s11;s4s15;s14;s4;s1s18;s18;s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2030777 0.1911586 0.1243699 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= 19306 NPrTT= 95829 LenC2= 16818 LenP2D= 50917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 286 286 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1457.40756031777 -1457.48781670165 -0.080256383879 -1457.73422665802 -0.246409956374 -1457.74622732882 -0.012000670800 -1457.78295715606 -0.036729827244 -1457.78437149965 -0.001414343581 -1457.78444384984 -0.000072350190 -1457.78446377675 -0.000019926911 -1457.78441794649 0.000045830259 -1457.78441792107 0.000000025414 -1457.78441845395 -0.000000532872 -1457.78441864048 -0.000000186531 -1457.78441866131 -0.000000020831 -1457.78441866257 -0.000000001258 -1457.78441866281 -0.000000000241 -1457.78441866269 0.000000000114 -1457.78441866 16 1.451538093161e+03 -7.818513687519e+03 2.709529214979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591374. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.11D+02 9.61D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 7.16D+01 1.85D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 2.78D-01 7.12D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.59D-05 6.87D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 80 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.44D-08 1.21D-05. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.21D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 6.96D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 687 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.540 -9.312 243.998 -17.848 -9.736 208.157 275.500 -19.089 397.144 -45.717 -18.459 395.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6390S 2017-11-19T23:54:50.000+01:00 -100.70799 -18.80945 -18.75709 -18.75195 -13.99208 -13.98868 -9.98728 -9.97073 -9.96082 -9.95724 -9.93330 -9.93277 -9.92667 -9.92399 -9.92312 -9.92308 -9.91877 -9.91854 -9.91693 -9.91619 -9.91456 -9.91347 -9.88665 -9.18677 -7.01267 -6.99893 -6.99824 -0.98847 -0.92650 -0.92500 -0.84196 -0.82941 -0.81219 -0.76586 -0.71760 -0.69266 -0.68858 -0.68768 -0.67703 -0.65808 -0.62711 -0.59845 -0.58003 -0.57410 -0.55557 -0.54976 -0.53947 -0.51089 -0.49699 -0.49302 -0.45770 -0.44994 -0.44526 -0.44294 -0.43380 -0.42603 -0.42195 -0.41411 -0.41000 -0.40949 -0.40444 -0.39475 -0.39220 -0.38166 -0.37575 -0.36647 -0.36144 -0.35454 -0.35062 -0.34490 -0.34308 -0.33983 -0.33571 -0.32566 -0.32041 -0.31469 -0.30869 -0.30425 -0.30230 -0.29786 -0.29540 -0.29227 -0.28764 -0.27424 -0.26925 -0.25031 -0.23364 -0.22255 -0.20771 -0.19700 -0.16756 -0.16295 -0.05373 -0.04286 -0.02417 0.02858 0.05515 0.06274 0.07594 0.08218 0.08451 0.08922 0.09223 0.09341 0.09893 0.10483 0.10984 0.11405 0.11908 0.12198 0.12288 0.12591 0.13021 0.13650 0.13707 0.14151 0.14540 0.14967 0.15323 0.16359 0.16426 0.16743 0.17237 0.17425 0.17640 0.18077 0.18251 0.18918 0.19045 0.19412 0.20057 0.20703 0.20827 0.21204 0.21279 0.21582 0.21909 0.22430 0.23453 0.23904 0.24417 0.24714 0.24932 0.26477 0.27342 0.28114 0.28602 0.29057 0.29815 0.30926 0.31274 0.31769 0.32161 0.32602 0.32960 0.33712 0.34392 0.35049 0.35252 0.35603 0.35814 0.36569 0.37193 0.37262 0.37637 0.37996 0.38491 0.38773 0.39384 0.39681 0.40398 0.40951 0.41238 0.41617 0.42331 0.42585 0.43349 0.44843 0.45404 0.46109 0.46400 0.47718 0.48473 0.48628 0.50337 0.50883 0.51833 0.52724 0.53519 0.54268 0.56820 0.58323 0.59350 0.60035 0.61606 0.63719 0.64420 0.64977 0.67686 0.67999 0.69481 0.72540 0.73223 0.74390 0.75335 0.76968 0.80457 0.81048 0.81614 0.85253 0.85857 0.86496 0.87974 0.88571 0.89329 0.90726 0.90959 0.91859 0.93058 0.93186 0.94778 0.95355 0.95780 0.97082 0.97891 0.99610 1.00648 1.01512 1.01953 1.02419 1.03543 1.03991 1.07096 1.08678 1.08943 1.09528 1.11012 1.11424 1.12273 1.13052 1.13647 1.13774 1.14957 1.15810 1.17213 1.18618 1.19109 1.21114 1.21828 1.22880 1.25296 1.27153 1.29286 1.30677 1.34635 1.37203 1.38845 1.43346 1.46906 1.49888 1.53062 1.58688 1.71533 1.73894 1.81489 5.88846 5.90912 5.91263 8.82306 22.25018 22.47004 22.48025 22.51476 22.52157 22.55644 22.56123 22.56885 22.59788 22.60909 22.63025 22.63792 22.64762 22.65248 22.66512 22.68081 22.75919 31.54341 31.54779 41.51637 41.52965 41.56272 217.72554 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 Cl O O O N N 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 -0.044453 -0.247899 -0.442470 -0.302393 -0.095852 -0.121947 -0.360763 -0.378830 -0.348345 -0.350814 -0.419437 -0.318495 -0.315148 -0.326075 -0.128813 -0.315023 -0.673369 0.528997 -0.322647 -0.332371 -0.208695 -0.227799 -0.243114 0.220229 0.207341 0.203969 0.217571 0.202237 0.206038 0.208408 0.194094 0.230923 0.230050 0.189737 0.213325 0.211271 0.190081 0.196286 0.207968 0.216721 0.233844 0.237888 0.210172 0.214401 0.217884 0.353914 0.257211 0.257487 0.230711 0.235991 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 Cl O O O N N C C C C C C C C C C C C C C C C C -0.044453 -0.247899 -0.088556 -0.302393 -0.095852 -0.121947 0.066807 0.042710 0.059930 0.051687 0.041537 0.084567 0.086204 0.078179 0.087908 0.156709 -0.030911 0.528997 -0.322647 -0.075160 0.048792 0.002912 -0.007123 0.00000 -2.97910210e-01 4.35475033e-01 1.35643407e+00 1.86540493e+02 -9.31174863e+00 2.43997821e+02 -1.78475217e+01 -9.73607483e+00 2.08157497e+02 -7.8605 -7.0061 -0.0023 -0.0013 -0.0002 6.4615 12.2394 13.6083 27.9014 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 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1219.3972 1229.8782 1233.1055 1244.4598 1260.9158 1265.1897 1269.6064 1280.4921 1284.6589 1292.0411 1297.8813 1321.3679 1328.9035 1334.3568 1348.8377 1351.0274 1363.1392 1366.9441 1369.1975 1372.5029 1381.7830 1384.8184 1386.6384 1394.4762 1428.8292 1440.8652 1445.9446 1446.9034 1448.4760 1457.6911 1460.9063 1471.1841 1471.8898 1474.0118 1479.5179 1488.2642 1488.5086 1575.0254 1604.8740 2863.3352 2869.7302 2874.6522 2889.6543 2896.4334 2921.1226 2951.3259 2955.7759 2983.6830 2984.5398 3021.3684 3023.4811 3029.8446 3032.6024 3040.4521 3056.4387 3059.6201 3063.3653 3077.6597 3078.6779 3081.6805 3088.5756 3140.1287 3155.8133 3167.4573 3178.6122 3532.9960 5.9310 4.5561 4.8472 4.9743 4.3559 3.8701 4.1224 3.1994 4.6245 3.7513 3.5727 5.9580 1.6979 4.3729 2.9878 2.6159 3.0085 1.8463 2.4726 5.3146 2.5236 2.5812 2.6301 3.2991 10.2652 2.0693 2.2656 2.6461 1.3135 3.0592 3.2505 3.0579 2.7538 3.7034 3.8625 3.8888 4.1069 1.9218 4.6525 5.6858 3.6953 1.2692 3.1956 1.5271 2.1428 1.5063 3.4609 2.7692 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