Gaussian 09 GINC-KIMIK2022 CBGUSER 000289252 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,17,18,20,11,9,10,6,7,14,15,5,8,13,16,12,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:15.3,16.3,18.2,19.1/rA:50OOO1N2CCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s4;s1s4s8;s12;s1s14;s2s3s8;s12;s12;s15;s2;s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11472.inp" -scrdir="/scratch/" chk=000289252.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 000289252 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 16 20 16 12 13 6 7 8 22 9 23 24 10 25 26 13 16 27 11 28 29 11 30 31 32 33 14 17 18 15 34 35 19 36 37 38 39 40 41 42 43 44 45 21 46 47 48 49 50 1.3887 1.4712 1.3779 1.4622 1.2049 1.4853 1.2845 1.5413 1.5412 1.5557 1.1199 1.5347 1.1053 1.1091 1.5341 1.1068 1.1068 1.512 1.5214 1.128 1.5345 1.1059 1.1077 1.5348 1.1073 1.1057 1.1055 1.1067 1.5569 1.5384 1.5365 1.5286 1.1075 1.1037 1.5195 1.1135 1.0947 1.0933 1.099 1.0961 1.0993 1.0927 1.0978 1.0993 1.095 1.5148 1.1048 1.1051 1.0959 1.0972 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 13 16 12 6 6 6 7 7 8 5 5 5 9 9 23 5 5 5 10 10 25 5 5 5 13 13 16 6 6 6 11 11 28 7 7 7 11 11 30 9 9 9 10 10 32 4 4 4 14 14 17 1 1 4 12 12 12 15 15 34 1 1 1 14 14 19 2 2 3 12 12 12 37 37 38 12 12 12 40 40 41 15 15 15 43 43 44 2 2 2 21 21 46 20 20 20 48 48 49 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 13 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 13 16 27 16 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 17 18 17 18 18 4 8 8 15 34 35 34 35 35 14 19 36 19 36 36 3 8 8 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 117.0249 118.0609 121.9 110.3438 110.4996 108.7573 110.0696 109.2514 107.8629 110.812 110.3629 109.8726 109.8416 109.2511 106.6047 110.8799 110.3078 110.0391 109.8395 109.9712 105.6767 110.9216 111.2698 109.1426 109.32 107.854 108.2317 111.5047 109.7027 109.6278 110.0391 109.8123 106.0043 111.2831 109.7839 109.7808 109.7507 110.0034 106.1064 110.942 110.0071 109.7993 110.031 109.7896 106.1595 110.2995 108.3713 106.9851 110.7626 109.8118 110.5295 126.8139 107.8951 125.2849 111.3096 109.3047 110.3792 110.031 110.2055 105.4445 111.0496 103.4181 104.4095 113.6204 111.6493 111.9958 122.2324 107.6433 130.0904 112.1177 111.5399 110.4948 108.2016 106.6676 107.5892 111.7559 110.5142 111.6833 106.1469 108.4377 108.077 111.7273 110.7131 111.613 106.3644 108.1117 108.091 109.9531 108.4653 100.8086 112.6636 113.2984 110.9207 111.4876 111.5671 111.018 107.8698 107.4745 107.2144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 15 15 13 13 13 20 20 16 16 16 13 13 13 12 12 7 7 7 8 8 8 22 22 22 6 6 6 8 8 8 22 22 22 6 6 6 7 7 7 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 16 16 27 27 5 5 13 13 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 4 4 4 17 17 17 18 18 18 4 4 4 14 14 14 18 18 18 4 4 4 14 14 14 17 17 17 12 12 12 34 34 34 35 35 35 1 1 1 14 14 14 36 36 36 2 2 2 46 46 46 47 47 47 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 13 13 15 15 15 16 16 20 20 20 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 8 14 19 36 3 8 21 46 47 14 17 18 1 8 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 13 16 27 13 16 27 13 16 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 1 4 1 4 1 4 2 3 2 3 2 3 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 15 34 35 15 34 35 15 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 19 36 1 19 36 1 19 36 43 44 45 43 44 45 43 44 45 48 49 50 48 49 50 48 49 50 -6.4779 174.3909 33.1432 155.3643 -87.3227 2.9424 -178.9785 -77.8578 45.7431 162.295 -19.898 101.5089 -139.294 -0.3229 178.6642 56.6134 -65.2838 177.4405 178.5756 56.6784 -60.5973 -63.2073 174.8955 57.6197 -56.8813 -178.7841 65.0058 -179.0969 59.0003 -57.2098 62.6408 -59.262 -175.4721 -178.2344 59.8341 -59.5396 -56.111 -178.0425 62.5838 63.0031 -58.9284 -178.302 -56.1481 -178.309 65.6743 66.0538 -56.107 -172.1237 -177.3425 60.4966 -55.5201 56.5067 -65.1973 178.5278 178.683 56.9789 -59.2959 -65.4201 172.8759 56.601 100.8705 -78.2774 -136.066 44.7861 -18.5995 162.2526 -163.9758 13.9002 73.1678 -108.9562 -44.0607 133.8153 55.3115 177.2938 -66.2266 177.2784 -60.7394 55.7402 -66.4041 55.5782 172.0578 -55.4138 -177.3822 66.13 66.3096 -55.6588 -172.1466 -177.3058 60.7259 -55.762 45.4225 -76.3271 168.1332 -74.5523 163.6981 48.1584 163.0889 41.3392 -74.2005 -63.8277 174.6448 55.0167 57.2936 -64.2338 176.138 179.2329 57.7055 -61.9227 59.722 -58.249 -178.6006 -59.9881 -177.9591 61.6893 177.5149 59.5439 -60.8077 -52.4621 -168.5461 63.6188 68.8645 -47.2195 -175.0546 -175.2726 68.6434 -59.1917 -64.0712 54.284 174.7417 56.4163 174.7715 -64.7708 -175.9278 -57.5727 62.885 -171.5884 -50.9113 68.6122 67.2973 -172.0255 -52.502 -59.6533 61.0239 -179.4527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 17020 NPrTT= 84783 LenC2= 15232 LenP2D= 47305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.36D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00281 0.00324 0.00424 0.00461 0.00489 0.00508 0.00523 0.00568 0.00584 0.00605 0.00688 0.00843 0.01601 0.01808 0.01870 0.01991 0.02251 0.03567 0.03643 0.03706 0.03861 0.03976 0.04069 0.04160 0.04258 0.04432 0.04647 0.04651 0.04773 0.04778 0.04823 0.05045 0.05122 0.05296 0.05411 0.05478 0.05490 0.05510 0.05534 0.05618 0.05630 0.05637 0.05691 0.05703 0.05739 0.05811 0.05981 0.06541 0.06764 0.07737 0.08010 0.08078 0.08105 0.08109 0.08113 0.08124 0.08318 0.08367 0.08727 0.09711 0.11595 0.12018 0.12081 0.13787 0.13999 0.14544 0.15373 0.15804 0.15920 0.15961 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16083 0.16106 0.16160 0.17583 0.17804 0.18192 0.19190 0.20787 0.20919 0.21852 0.23232 0.24621 0.24783 0.25723 0.26297 0.26648 0.27094 0.27669 0.27765 0.28219 0.28622 0.28771 0.28821 0.28977 0.29114 0.29342 0.30443 0.30682 0.31006 0.31284 0.31493 0.31826 0.32323 0.32548 0.32845 0.32878 0.32889 0.32923 0.32961 0.33002 0.33040 0.33053 0.33073 0.33099 0.33133 0.33177 0.33237 0.33320 0.33629 0.33759 0.33777 0.33822 0.33963 0.34046 0.34136 0.34192 0.34276 0.34399 0.34471 0.35025 0.36190 0.37702 0.44940 0.48877 0.68242 0.91483 RFO step: Lambda=-8.98127992D-08. 1 2 0.00096339 0.00000078 0.00000052 0.00000041 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 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1.92278 1.92406 2.15080 1.91663 2.21574 1.95126 1.92737 1.91215 1.89751 1.87838 1.89574 1.93233 1.91665 1.93340 1.88242 1.89659 1.90142 1.93008 1.92944 1.92376 1.89069 1.89542 1.89349 1.93325 1.89367 1.80850 1.94331 1.95536 1.92449 1.91622 1.93529 1.93241 1.88900 1.88808 1.90168 -0.13987 3.02867 0.63534 2.79969 -1.43902 0.03046 -3.10546 -1.51830 0.61977 2.66505 -0.30127 1.83869 -2.39599 -0.03885 3.07292 0.96949 -1.13334 3.09954 3.13195 1.02912 -1.02119 -1.10519 3.07517 1.02486 -0.97150 -3.09904 1.14298 -3.12515 1.03050 -1.01066 1.10268 -1.02486 -3.06602 -2.98520 1.16472 -0.91774 -0.83793 -2.97119 1.22954 1.23474 -0.89852 -2.98098 -0.97338 -3.11374 1.13268 1.12724 -1.01312 -3.04987 -3.10468 1.03814 -0.99862 0.97922 -1.12424 3.11948 3.11002 1.00657 -1.03290 -1.13433 3.04540 1.00593 1.88407 -1.23239 -2.23212 0.93460 -0.21632 2.95041 -2.91295 0.23458 1.19335 -1.94231 -0.80912 2.33841 0.95944 3.09768 -1.14002 3.09540 -1.04955 0.99594 -1.14445 0.99378 3.03928 -0.96282 -3.10142 1.13695 1.14116 -0.99745 -3.04226 -3.09928 1.04530 -0.99952 0.79857 -1.29436 2.92524 -1.30125 2.88901 0.82543 2.85631 0.76339 -1.30020 -1.16691 3.00117 0.91383 0.96669 -1.14842 3.04743 3.09966 0.98456 -1.10278 1.06805 -1.00875 -3.10981 -1.03716 -3.11396 1.06817 3.09717 1.02037 -1.08069 -0.96514 -3.04162 1.06265 1.13561 -0.94088 -3.11979 -3.10272 1.10398 -1.07493 -1.12581 0.96804 3.06130 0.98615 3.07999 -1.10993 -3.11881 -1.02496 1.06831 -3.05805 -0.97152 1.14154 1.11623 -3.08042 -0.96736 -1.04813 1.03840 -3.13172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.004913 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.102493e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 16 20 16 12 13 6 7 8 22 9 23 24 10 25 26 13 16 27 11 28 29 11 30 31 32 33 14 17 18 15 34 35 19 36 37 38 39 40 41 42 43 44 45 21 46 47 48 49 50 1.4163 1.5008 1.3992 1.4952 1.2495 1.4985 1.2964 1.5522 1.5506 1.5581 1.1086 1.5471 1.1117 1.1052 1.5471 1.1071 1.1103 1.5275 1.5348 1.1067 1.5466 1.1076 1.1095 1.5465 1.1099 1.1078 1.1076 1.1102 1.558 1.5512 1.5462 1.5387 1.1082 1.1062 1.5272 1.1087 1.1049 1.1059 1.1038 1.1049 1.1036 1.106 1.1042 1.1035 1.1053 1.5316 1.1042 1.102 1.1061 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 13 16 12 6 6 6 7 7 8 5 5 5 9 9 23 5 5 5 10 10 25 5 5 5 13 13 16 6 6 6 11 11 28 7 7 7 11 11 30 9 9 9 10 10 32 4 4 4 14 14 17 1 1 4 12 12 12 15 15 34 1 1 1 14 14 19 2 2 3 12 12 12 37 37 38 12 12 12 40 40 41 15 15 15 43 43 44 2 2 2 21 21 46 20 20 20 48 48 49 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 13 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 13 16 27 16 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 17 18 17 18 18 4 8 8 15 34 35 34 35 35 14 19 36 19 36 36 3 8 8 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 115.6143 116.4199 120.7949 110.0981 110.7257 108.6146 111.6128 108.6615 107.0127 111.6906 108.8543 109.8795 109.0664 109.751 107.4968 111.55 109.9685 109.3375 109.6533 109.4136 106.7986 112.7198 111.7542 109.7186 108.2941 106.4567 107.6381 111.4519 109.8967 109.0304 110.3293 109.2417 106.7661 111.4654 109.1161 109.929 109.0704 110.3028 106.8343 110.8504 110.3521 109.1867 110.3104 109.1599 106.8844 111.0744 107.7476 106.6169 111.688 110.1451 109.4072 127.7417 110.206 122.032 111.6221 109.2096 110.4341 108.4517 109.3431 107.6765 109.6844 106.0381 105.8899 114.3992 110.173 110.2366 123.2306 109.818 126.9504 111.8061 110.4299 109.5541 108.7188 107.6217 108.6168 110.7173 109.8139 110.7753 107.853 108.6666 108.9436 110.5851 110.5506 110.2239 108.3284 108.5992 108.4875 110.7573 108.5035 103.6193 111.3427 112.0343 110.272 109.7954 110.8851 110.7164 108.231 108.179 108.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 15 15 13 13 13 20 20 16 16 16 13 13 13 12 12 7 7 7 8 8 8 22 22 22 6 6 6 8 8 8 22 22 22 6 6 6 7 7 7 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 16 16 27 27 5 5 13 13 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 4 4 4 17 17 17 18 18 18 4 4 4 14 14 14 18 18 18 4 4 4 14 14 14 17 17 17 12 12 12 34 34 34 35 35 35 1 1 1 14 14 14 36 36 36 2 2 2 46 46 46 47 47 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 13 13 15 15 15 16 16 20 20 20 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 8 14 19 36 3 8 21 46 47 14 17 18 1 8 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 13 16 27 13 16 27 13 16 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 1 4 1 4 1 4 2 3 2 3 2 3 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 15 34 35 15 34 35 15 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 19 36 1 19 36 1 19 36 43 44 45 43 44 45 43 44 45 48 49 50 48 49 50 48 49 -8.0081 173.6204 36.3483 160.3582 -82.5102 1.7393 -177.9218 -87.0504 35.4474 152.6423 -17.3231 105.3039 -137.3346 -2.1693 176.028 55.5495 -64.9359 177.5925 179.4537 58.9683 -58.5032 -63.3176 176.197 58.7254 -55.6613 -177.5471 65.4916 -179.0494 59.0648 -57.8966 63.1771 -58.7087 -175.6701 -171.026 66.7331 -52.5801 -47.9947 -170.2355 70.4512 70.7657 -51.4752 -170.7885 -55.769 -178.3973 64.9006 64.5923 -58.036 -174.738 -177.8859 59.4858 -57.2162 56.1078 -64.4134 178.7341 178.1755 57.6543 -59.1982 -65.0007 174.4781 57.6256 107.9453 -70.5357 -127.8867 53.6323 -12.3922 169.1267 -166.9105 13.4442 68.3461 -111.2991 -46.3753 133.9795 54.9734 177.4833 -65.3178 177.3531 -60.137 57.0619 -65.5723 56.9376 174.1365 -55.1726 -177.7067 65.1346 65.3754 -57.1586 -174.3173 -177.5842 59.8817 -57.2769 45.7711 -74.1391 167.6348 -74.5482 165.5415 47.3155 163.663 43.7527 -74.4734 -66.8492 171.96 52.3683 55.3998 -65.791 174.6173 177.6133 56.4224 -63.1693 61.2079 -57.7826 -178.1637 -59.4014 -178.3919 61.227 177.4656 58.4751 -61.906 -55.2589 -174.2368 60.9228 65.0967 -53.8812 -178.7217 -177.7499 63.2722 -61.5682 -64.506 55.4636 175.3982 56.5078 176.4775 -63.588 -178.6854 -58.7157 61.2188 -175.2024 -55.6503 65.4158 63.9686 -176.4793 -55.4131 -60.0486 59.5035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:21,19,17,18,20,11,9,10,6,7,14,15,5,8,13,16,12,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:15.3,16.3,18.2,19.1/rA:50OOO1N2CCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s4;s1s4s8;s12;s1s14;s2s3s8;s12;s12;s15;s2;s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674620 0.000000 4.605690 2.263015 0.000000 2.390935 3.447377 3.555364 0.000000 3.286916 3.708309 2.923376 3.238131 0.000000 4.551033 4.119869 3.094562 4.645655 1.541335 0.000000 3.147083 4.868227 4.436000 3.754053 1.541164 2.530328 0.000000 2.346347 2.341753 2.475367 2.485999 1.555673 2.544653 2.537872 0.000000 5.682689 5.621723 4.304295 5.688357 2.532192 1.534713 2.956632 3.909630 0.000000 4.636360 6.190352 5.348650 4.985384 2.532557 2.960341 1.534070 3.905313 2.528644 0.000000 5.611523 6.452579 5.445582 5.995546 2.969492 2.537087 2.533421 4.400927 1.534544 1.534798 0.000000 2.905440 4.652912 4.985106 1.485312 4.561379 6.038438 4.743493 3.858215 6.988913 5.904823 7.106602 0.000000 1.388750 2.936829 3.400986 1.284542 2.527113 3.885936 2.949260 1.512039 5.058480 4.379928 5.285922 2.423357 0.000000 2.473231 5.367443 5.966716 2.496888 4.874321 6.377402 4.587684 4.243670 7.265489 5.758618 7.077324 1.556860 2.763985 0.000000 1.471233 4.731773 5.779630 2.844042 4.615370 5.970344 4.305325 3.728446 7.021630 5.674871 6.828340 2.547612 2.439241 1.528650 0.000000 3.536158 1.377860 1.204905 2.937171 2.540052 3.007608 3.893394 1.521382 4.429949 5.072079 5.326485 4.366088 2.474470 5.151898 4.752701 0.000000 3.713381 4.683753 5.408384 2.452164 5.656939 7.021583 6.039033 4.645882 8.133719 7.300797 8.402242 1.538385 3.312582 2.547256 3.173266 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6.348057 4.253209 6.916865 6.558700 2.743589 7.164081 6.894828 7.421943 4.675263 4.642694 2.501436 1.787766 0.000000 2.967267 5.126529 4.727185 2.992115 2.191524 3.507210 1.107142 2.809711 3.984089 2.184400 3.512204 3.720122 2.587588 3.640597 3.839292 4.174402 5.177339 3.983839 4.442373 6.496436 7.343957 2.502956 3.823391 4.351584 0.000000 3.185135 5.086885 4.955220 4.132475 2.185753 2.822442 1.110331 2.791755 3.392485 2.183678 2.838150 5.052468 3.208885 4.761928 4.389296 4.260712 6.357078 5.626575 4.649104 6.525452 7.065950 3.092245 2.634746 3.831128 1.780211 0.000000 2.359508 2.535032 3.231550 3.319483 2.194544 2.740313 2.902022 1.106692 4.194908 4.302082 4.612404 4.553185 2.125035 4.654510 3.842186 2.147066 5.314941 5.628742 4.583527 3.987469 4.525195 3.078687 2.496385 3.037670 3.287395 2.682235 0.000000 6.705812 6.303218 4.959116 6.672851 3.522243 2.187769 3.983972 4.741804 1.107558 3.510759 2.192896 8.023302 6.046749 8.373138 8.122565 5.164673 9.116526 8.303753 8.699516 7.187234 7.031004 3.827861 2.502222 2.518883 5.031904 4.217791 4.841398 0.000000 6.265131 5.975522 4.238780 5.658543 2.838974 2.177996 3.393763 4.265694 1.109477 2.828166 2.180324 6.950534 5.345955 7.505128 7.555075 4.640379 8.068896 6.985949 8.333407 6.842959 6.998350 2.642378 3.092064 2.491867 4.219904 4.075896 4.760402 1.779483 0.000000 5.347663 6.525730 5.248233 4.790685 2.832790 3.386507 2.179492 4.269562 2.824097 1.109891 2.178340 5.666631 4.645727 5.931682 6.308390 5.245128 7.076514 5.424161 6.918404 7.691507 8.285710 2.633935 4.062657 4.209099 2.495761 3.095070 4.857048 3.836296 2.652590 0.000000 5.247363 7.149054 6.354689 5.448914 3.519874 3.983694 2.188430 4.753601 3.510847 1.107789 2.192661 6.150391 5.013248 5.953623 6.136785 6.046374 7.648514 6.096338 6.348731 8.485494 9.046833 3.823085 4.208349 5.028793 2.517203 2.504957 5.002874 4.357934 3.839298 1.780788 0.000000 6.844340 7.633887 6.359819 6.827973 4.008684 3.518130 3.518029 5.500055 2.193224 2.192623 1.107606 7.878091 6.342822 7.993610 8.028717 6.402941 9.242737 7.846402 8.398389 8.759332 8.948889 4.210654 3.841723 4.353000 4.353287 3.848424 5.714155 2.539589 2.503386 2.501617 2.536961 0.000000 5.782434 6.749478 5.976672 6.336627 3.419471 2.836962 2.835252 4.638653 2.180113 2.179697 1.110153 7.419207 5.553829 7.324539 7.049207 5.714671 8.736166 7.720515 7.257804 7.990207 8.129507 4.074356 2.657604 3.840234 3.838969 2.665304 4.539489 2.503273 3.093005 3.091610 2.503864 1.781430 0.000000 2.754428 5.871119 6.254520 2.882495 4.705981 6.188116 4.040979 4.369760 6.933183 5.104744 6.499579 2.188914 3.029262 1.108154 2.162180 5.473782 3.510442 2.652397 2.769081 7.129706 8.357399 4.838270 6.382532 6.826319 3.006134 4.241614 4.763346 7.974050 7.091348 5.228797 5.093724 7.295109 6.707217 0.000000 3.441727 6.202139 6.973140 3.467939 6.040281 7.528481 5.646861 5.340705 8.448562 6.821366 8.169574 2.203279 3.827289 1.106238 2.172331 6.145543 2.731995 2.917230 2.854706 7.260476 8.627422 6.119741 7.698526 8.011041 4.666994 5.794769 5.693039 9.471678 8.576498 6.902921 6.872290 9.009709 8.360499 1.787799 0.000000 2.095915 4.384439 5.860317 3.177629 5.362877 6.608618 5.369831 4.152369 7.860364 6.849409 7.865320 2.818050 2.872874 2.184832 1.108699 4.778667 2.892138 4.299088 2.175529 5.450248 6.693263 5.731634 6.549387 6.927715 4.756952 5.245708 4.160980 8.730522 8.182017 7.171474 7.128914 8.880382 7.870895 3.088111 2.524023 0.000000 3.488450 4.241181 5.368541 2.790475 5.759565 7.078565 6.142962 4.571831 8.309924 7.525798 8.576839 2.213700 3.299168 2.810692 2.891498 4.615935 1.104886 3.506631 4.266528 4.855555 6.339875 5.729253 7.323394 7.149552 5.475108 6.387309 5.009223 9.222468 8.356230 7.540671 7.990275 9.536500 8.840566 3.869065 2.981823 2.232754 0.000000 4.596259 5.797425 6.451372 3.430872 6.610071 8.067481 6.776706 5.728187 9.096793 7.970242 9.213368 2.197018 4.328238 2.873061 3.723896 5.892158 1.105867 2.745288 4.950365 6.381499 7.898704 6.378618 8.449055 8.225240 5.907266 7.177248 6.330783 10.100505 9.000650 7.807231 8.315681 10.061431 9.598385 3.784867 2.595810 3.401230 1.796653 0.000000 4.431367 4.562579 4.933242 2.637813 5.681401 7.022059 6.223172 4.786098 8.089512 7.402789 8.473440 2.184203 3.682457 3.522467 4.135268 4.577410 1.103754 2.786729 5.611119 4.957445 6.475127 5.309630 7.523404 6.987812 5.545163 6.753995 5.542044 9.036789 7.898652 7.160645 7.967680 9.328389 8.950016 4.345513 3.782132 3.802839 1.782532 1.794585 0.000000 4.245425 6.156141 5.718114 2.701177 4.607470 6.120270 4.278040 4.680607 6.603959 4.939121 6.374119 2.195492 3.601960 2.790582 4.110034 5.408058 3.499206 1.104854 5.126922 7.172994 8.445840 4.166172 6.712665 6.596085 3.278329 5.021636 5.517122 7.706926 6.370289 4.532235 5.149701 6.986306 6.962331 2.442792 3.318955 4.747876 4.371734 3.780411 3.784933 0.000000 4.852310 5.781860 5.268642 2.658399 5.135404 6.584795 5.319618 4.943217 7.221603 6.084696 7.347439 2.183013 3.919202 3.505642 4.714174 5.160651 2.750083 1.103594 6.024007 6.474310 7.843587 4.490062 7.287116 6.777106 4.491931 6.122744 5.905285 8.277149 6.843154 5.571699 6.529287 7.994983 8.016135 3.690412 3.903364 4.981020 3.783999 3.053869 2.551029 1.785005 0.000000 4.930298 6.760255 6.685241 3.420849 6.084551 7.623475 5.881100 5.799841 8.269025 6.691205 8.114674 2.197103 4.475533 2.806901 4.293795 6.315972 2.794104 1.106016 5.335726 7.598227 9.023590 5.669554 8.162140 7.990262 4.858287 6.498698 6.578978 9.359258 8.038043 6.324287 6.871474 8.767707 8.648856 2.947930 2.746778 4.633384 3.801917 2.552183 3.183197 1.796162 1.798247 0.000000 2.700914 6.288643 7.257015 4.515179 5.420272 6.572142 4.572988 4.890977 7.432451 5.738788 6.843344 4.231220 3.896961 2.818073 2.176589 6.194365 5.200415 5.140170 1.104230 7.677277 8.668552 6.025129 6.322486 7.319931 3.934125 4.112187 4.685662 8.300131 7.944774 6.314009 5.546211 7.724964 6.626459 2.553762 3.200065 3.096129 5.025510 5.529198 6.151858 4.940648 6.122521 5.409468 0.000000 2.623656 5.664675 7.151753 4.850980 5.820738 6.807037 5.358757 4.883445 7.929241 6.725895 7.601212 4.731217 4.028945 3.524948 2.175611 5.954444 5.284577 5.998028 1.103511 6.951022 7.854472 6.539821 6.397805 7.382296 4.936964 4.763590 4.415965 8.685302 8.529461 7.373154 6.731318 8.595802 7.278838 3.769039 3.863397 2.512890 4.741624 5.709009 6.210798 6.047026 6.858504 6.325094 1.789812 0.000000 3.396958 6.634241 7.947140 4.982057 6.651797 7.876532 6.064529 5.808503 8.896330 7.338174 8.467995 4.320967 4.587430 2.867576 2.172811 6.843226 4.795072 5.378868 1.105300 7.843513 8.963224 7.155405 7.657728 8.472810 5.346880 5.698856 5.634977 9.775174 9.344125 7.806604 7.233175 9.387138 8.298921 3.158394 2.702042 2.525038 4.443986 4.881654 5.861582 5.516697 6.358678 5.400812 1.794314 1.792474 0.000000 5.422640 2.122003 2.443124 4.427762 5.063289 5.451987 6.448313 4.036657 6.754412 7.580439 7.845030 5.505515 4.451219 6.575147 6.228055 2.573131 5.170243 6.390120 7.565827 1.104197 2.189979 4.906421 5.847063 4.750998 6.548546 6.815885 4.492647 7.250369 6.674024 7.539565 8.535760 8.760204 8.204366 7.196448 7.332630 5.834642 4.870516 6.181013 4.573305 6.870174 5.969213 7.268354 8.093746 7.558566 8.277056 0.000000 5.147785 2.055744 3.754737 4.838921 5.783740 6.223554 6.984110 4.418818 7.690540 8.317469 8.629411 5.695929 4.610271 6.459973 5.783032 3.279131 5.153456 6.894631 6.965394 1.101999 2.196945 5.911036 6.327752 5.672041 7.027624 7.101380 4.516987 8.172008 7.828136 8.467647 9.165110 9.643201 8.789539 7.231432 7.102808 5.154504 4.491939 6.099812 4.826400 7.463345 6.703593 7.654121 7.673303 6.774985 7.591202 1.810209 0.000000 7.030456 3.445683 4.151088 6.679170 6.600430 6.463880 8.026028 5.594928 7.775333 9.115940 9.018242 7.807215 6.352176 8.649181 7.966485 4.216210 7.457106 8.834751 9.076800 2.171794 1.106106 6.701695 6.565040 5.591798 8.368078 8.156964 5.617235 7.943466 7.880685 9.255285 10.093944 9.931407 9.177650 9.267309 9.416756 7.491447 6.931134 8.451619 6.977584 9.254759 8.491632 9.717453 9.650443 8.782740 9.832767 2.555095 2.538831 0.000000 5.967950 2.723669 4.022369 6.202704 5.794321 5.588908 7.074157 4.692927 7.010650 8.244663 8.104410 7.372391 5.554422 7.931589 7.015947 3.644485 7.235506 8.557139 7.925175 2.183933 1.103820 6.179798 5.424103 4.891012 7.491877 6.993082 4.402090 7.162894 7.353156 8.581957 9.141443 9.088371 8.078342 8.480137 8.750846 6.620365 6.599792 8.267585 7.005236 8.864985 8.426057 9.459071 8.460353 7.487608 8.747857 3.106991 2.550782 1.790482 0.000000 6.235385 2.798103 2.877416 5.906366 5.128576 4.781680 6.596916 4.379928 6.034566 7.555241 7.326437 7.237041 5.451884 8.041494 7.405546 3.065663 7.244700 8.167371 8.480430 2.181055 1.102831 5.273365 4.924977 3.855798 7.087349 6.756704 4.426977 6.160267 6.170075 7.718071 8.564010 8.207953 7.502928 8.473047 8.948844 7.172737 6.858262 8.321751 6.825738 8.390929 7.861824 9.157023 8.872446 8.227694 9.366540 2.513236 3.109292 1.789095 1.795978 0.000000 0.2993514 0.2426570 0.1678198 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= 261 262 263 263 263 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 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= 17020 NPrTT= 84783 LenC2= 15193 LenP2D= 47035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.46D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 263 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -943.840763276055 -943.875190739519 -0.034427463464 -944.212402533390 -0.337211793871 -942.817655975623 1.394746557767 -944.228751365189 -1.411095389566 -944.384941943070 -0.156190577881 -944.388882551567 -0.003940608497 -944.389177655364 -0.000295103797 -944.389231794200 -0.000054138836 -944.389250010920 -0.000018216720 -944.389507319507 -0.000257308587 -944.389507482157 -0.000000162650 -944.389507709004 -0.000000226847 -944.389507915428 -0.000000206424 -944.389507970049 -0.000000054621 -944.389507971105 -0.000000001056 -944.389507971142 -0.000000000037 -944.389507971149 -0.000000000007 -944.389507971189 -0.000000000040 -944.389507971 19 9.404009847034e+02 -5.928276563488e+03 2.180104248107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04973841e+00 -2.23904748e-01 -7.65581247e-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 8 8 8 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 1 1 0.004044430 0.002179182 -0.011678352 -0.012967480 -0.000787934 -0.016517796 0.035321453 0.007191211 0.059602837 0.006129756 -0.005065688 0.015882641 -0.002265044 -0.004370655 0.000860725 0.005058352 -0.004660297 0.007312509 -0.005039646 0.001714293 0.003034981 0.008908776 0.007928047 0.000190498 0.007694836 0.000850381 -0.000127453 -0.003594764 0.006111676 -0.002621738 0.002952661 0.006347072 0.001421352 -0.002120522 0.006614623 -0.004078150 0.003210586 -0.003133764 -0.005810571 -0.004340881 0.001466191 0.005522798 -0.005119055 0.000421559 -0.006659286 -0.029406420 -0.000374027 -0.048594097 0.003644947 -0.004256459 0.004043959 0.003917028 -0.002287240 0.005051529 -0.003250133 -0.001333580 -0.007852510 -0.007247169 -0.006655509 -0.000484128 0.010538220 0.000301725 0.001936387 0.000900997 -0.001092251 -0.006396946 -0.001292588 0.000847036 -0.004099518 -0.001511970 0.002190582 -0.001286341 0.000057327 0.000136806 0.000623939 0.001814922 -0.000781368 -0.001577056 -0.003684797 0.000763604 0.013606458 0.001608841 0.000153648 -0.000272405 -0.001614313 -0.000009168 0.000900326 0.000534206 -0.000946209 0.001783168 -0.000792028 0.001511382 -0.000902700 0.000667632 0.001669421 0.000495287 -0.000309332 -0.001457386 -0.002059936 0.003528724 0.000227026 -0.001484624 -0.001446593 -0.002627566 -0.001431209 -0.004782420 0.004044719 0.000250625 0.001459508 -0.002254943 -0.006288020 -0.008152269 0.001646322 0.001186358 0.002632649 -0.000402425 0.003015631 0.001939883 0.005365133 -0.002860129 0.001670683 -0.003428818 0.001573427 -0.008847206 -0.000063777 -0.000042385 0.001011539 0.003488783 0.004454351 0.001205848 -0.002954972 -0.002276129 -0.006827270 -0.001007614 -0.000757640 0.001439161 -0.002630303 0.000479629 0.003981593 -0.004494354 0.004576496 0.000683473 -0.006328786 0.001716816 -0.001639186 -0.000651876 -0.005356252 -0.000306942 0.000886545 0.001992644 0.059602837 0.008550156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.401561957852 -944.401578247506 -0.000016289654 -944.401577953646 0.000000293860 -944.401578341571 -0.000000387926 -944.401578381396 -0.000000039825 -944.401578384358 -0.000000002962 -944.401578384982 -0.000000000624 -944.401578385088 -0.000000000106 -944.401578385065 0.000000000023 -944.401578385 9 9.396100055749e+02 -5.888493535433e+03 2.160747312485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 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= 36046 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 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 -18.794689 -18.788217 -18.751966 -13.976680 -10.019740 -9.983812 -9.962569 -9.949478 -9.943147 -9.915965 -9.902733 -9.893969 -9.892618 -9.889250 -9.884785 -9.879938 -9.879560 -9.878757 -9.878631 -9.878072 -9.876236 -0.996972 -0.967647 -0.920553 -0.830062 -0.759723 -0.739030 -0.707054 -0.690363 -0.684294 -0.654816 -0.634878 -0.627325 -0.617498 -0.585668 -0.561739 -0.539126 -0.531989 -0.520186 -0.489126 -0.484488 -0.471729 -0.448016 -0.441914 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22.668173 22.683733 22.694097 22.715441 22.731501 31.606934 41.529190 41.577065 41.579708 29.115507 29.115463 29.116644 22.044894 15.956383 15.955292 15.959609 15.959585 15.960664 15.954179 15.955778 15.955809 15.958414 15.956887 15.956070 15.958315 15.955891 15.958563 15.957280 15.958222 15.957347 2.481659 2.426974 2.815102 2.020052 1.402564 1.402964 1.513896 1.551163 1.492612 1.396932 1.515297 1.401676 1.336129 1.632398 1.573410 1.479371 1.423811 1.485362 1.527702 1.224469 1.388174 1.236097 1.382239 1.210547 1.188225 1.452657 1.321022 1.161522 1.403155 1.485441 1.175402 1.120691 1.047717 1.276361 1.244987 1.173859 1.227040 1.303043 1.194444 1.292338 1.230828 1.302437 1.217321 1.130421 1.569208 1.393794 1.325034 1.566521 1.642638 1.211603 1.708991 1.232581 1.523755 1.141553 1.677122 1.668659 1.839064 2.337071 2.074747 1.956355 2.285676 2.066184 2.010246 2.159453 1.273559 1.107231 1.310169 1.190551 1.155222 1.187547 1.302901 1.036034 1.178689 1.078333 1.168024 1.177929 1.168721 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2.891011 2.717361 2.832726 2.868784 2.830509 2.546956 2.578875 2.660365 2.741428 2.771899 2.686862 2.709915 2.807587 2.682978 2.724359 2.797311 2.734081 2.759168 2.733041 2.664573 2.771478 2.759289 2.863128 2.825513 2.723335 2.729478 2.926099 2.915132 3.027899 2.849586 3.078715 3.067724 2.954271 4.038119 3.430308 5.051991 5.361823 5.392754 57.408162 57.416398 57.407004 57.410519 57.408791 57.410042 57.381373 57.410482 57.412207 57.388561 57.394900 57.396534 57.377196 57.366444 57.392522 57.390234 57.386623 80.068518 105.848453 105.839165 105.841342 9.396100055749D+02 PT4890.700S 2018-04-13T17:17:55.000+02:00 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 O O O 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 H H -0.251865 -0.257932 -0.194957 -0.050900 -0.049783 -0.461114 -0.441177 -0.299846 -0.423289 -0.417914 -0.388505 0.232191 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0.94527 0.95389 0.96400 0.97506 0.98281 0.98494 0.99338 1.01091 1.03110 1.03971 1.06519 1.07264 1.07443 1.07995 1.08453 1.09483 1.09694 1.09906 1.11530 1.11851 1.12667 1.13905 1.14341 1.15141 1.15481 1.16417 1.17452 1.17942 1.20663 1.23406 1.24035 1.25249 1.25671 1.27429 1.28221 1.30324 1.31803 1.33129 1.38099 1.40684 1.43212 1.48708 1.58203 1.61911 1.72251 1.79146 1.83840 22.40487 22.49194 22.49770 22.51234 22.56589 22.56920 22.61815 22.62180 22.62321 22.63238 22.64833 22.65278 22.66817 22.68373 22.69410 22.71544 22.73150 31.60693 41.52919 41.57706 41.57971 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13242 0.85921 0.95203 0.91326 1.02358 1.27494 1.10752 0.22428 0.46816 0.30677 1.13242 0.85925 0.95117 0.90413 1.23731 0.97216 1.20189 0.45021 0.14679 0.41183 1.13252 0.85915 0.97548 0.85596 1.03170 1.30580 1.04186 0.32618 0.44334 0.25553 1.15975 0.83025 0.87627 0.77885 0.95948 0.90181 1.06383 0.05564 0.29321 0.14751 1.17434 0.81408 0.72287 0.58784 0.85970 0.83428 0.91669 0.01247 0.00061 0.12804 1.17429 0.81419 0.72110 0.64189 0.86418 0.89410 0.90132 0.11589 0.13348 0.18487 1.17429 0.81417 0.72088 0.64913 0.90015 0.85771 0.90160 0.17744 0.05434 0.18867 1.17425 0.81383 0.71949 0.70610 0.85325 0.86989 0.93347 0.03426 0.06576 0.11910 1.17430 0.81424 0.72215 0.63288 0.89748 0.85210 0.90329 0.15930 0.06104 0.19672 1.17430 0.81423 0.72203 0.63212 0.86677 0.88013 0.90542 0.08692 0.13427 0.19583 1.17431 0.81428 0.72370 0.62186 0.86102 0.88806 0.90193 0.07696 0.13505 0.18578 1.17443 0.81398 0.73424 0.49219 0.77520 0.88056 0.87898 0.00158 0.00984 0.02379 1.17454 0.81382 0.78600 0.35807 0.90009 0.78514 0.80431 -0.06768 0.20823 0.10967 1.17427 0.81415 0.72254 0.64274 0.90551 0.90500 0.86382 0.23933 0.16501 0.05183 1.17447 0.81401 0.74497 0.54366 0.67407 0.94556 0.91314 0.01710 0.13958 0.03835 1.17467 0.81381 0.80210 0.29314 0.76392 0.84694 0.81002 0.15042 0.05305 0.09707 1.17427 0.81426 0.72663 0.69404 0.91371 0.86421 0.92591 0.21776 0.14343 0.24332 1.17427 0.81423 0.72716 0.69458 0.91622 0.90254 0.88464 0.21200 0.20992 0.18026 1.17422 0.81429 0.72583 0.69707 0.91916 0.91843 0.88260 0.20915 0.21587 0.16381 1.17444 0.81419 0.75048 0.60482 0.90637 0.73151 0.93628 0.10421 0.08429 0.15575 1.17423 0.81440 0.72794 0.67398 0.86852 0.92467 0.92392 0.12978 0.21616 0.21165 0.51192 0.23588 0.51328 0.30559 0.51473 0.25134 0.51651 0.27660 0.51320 0.29047 0.50544 0.22808 0.51522 0.28972 0.51316 0.28671 0.51327 0.29187 0.51529 0.29190 0.51543 0.28757 0.51351 0.30046 0.51055 0.26910 0.51126 0.27744 0.51724 0.26047 0.51266 0.27064 0.51055 0.28418 0.50842 0.25140 0.51074 0.27072 0.50892 0.25525 0.51094 0.29099 0.50860 0.26672 0.50838 0.25340 0.50840 0.28117 0.51036 0.25537 0.51637 0.26376 0.50729 0.27830 0.50877 0.26535 0.50857 0.24203 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 O O O 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 H H -0.262175 -0.267153 -0.227526 -0.066611 -0.050923 -0.445296 -0.438368 -0.289414 -0.413492 -0.412013 -0.382942 0.215198 0.127810 -0.484190 -0.004900 0.194846 -0.717549 -0.715826 -0.720431 -0.262341 -0.665246 0.252202 0.181122 0.233932 0.206895 0.196336 0.266472 0.195065 0.200132 0.194865 0.192801 0.196996 0.186026 0.220355 0.211292 0.222292 0.216706 0.205271 0.240177 0.218535 0.235825 0.198070 0.224684 0.238217 0.210438 0.234273 0.219868 0.214410 0.225877 0.249408 0.00000 -1.09630925e+00 -3.27994811e-01 -7.32969656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7865 -0.8337 -1.8630 3.4541 -117.4972 -117.9045 -132.9723 -1.3643 -1.6658 0.5185 5.2942 4.8868 -10.1809 -1.3643 -1.6658 0.5185 -51.3748 -70.3327 8.9693 18.1844 -14.3871 -12.4944 -13.9295 -0.9702 11.2440 3.1811 -4596.0502 -3576.9234 -1203.8238 -181.1513 -38.8244 -297.6009 68.3205 -47.2319 93.6371 -1393.0783 -985.9779 -841.5864 43.0422 -0.8042 -42.4346 0 -944.4015784 4.132E-9 1.866E-5 3.9360727,3.6332094,-7.5692821,-1.014323,-1.2384775,0.3854709 C01 [X(C17H29N1O3)] -1.0963092 -0.3279948 -0.7329697 @ -0.000022285 0.000006472 -0.000033748 -0.000025878 -0.000025339 -0.000008894 0.000020578 -0.000010633 0.000016283 -0.000075369 -0.000053520 0.000001678 0.000036137 -0.000007730 -0.000003823 -0.000003870 -0.000001112 -0.000001955 -0.000006132 0.000034163 0.000026983 -0.000004774 -0.000053395 -0.000016377 -0.000014131 0.000019187 -0.000014343 -0.000010536 -0.000004040 -0.000005382 0.000007689 -0.000006542 0.000003857 0.000095411 -0.000015118 0.000009373 0.000021635 0.000104940 0.000018766 -0.000017770 0.000032436 -0.000020666 0.000007089 -0.000032959 0.000015003 -0.000017002 0.000024020 0.000015757 -0.000001518 0.000002915 -0.000009496 -0.000003704 0.000014924 0.000008511 0.000003370 -0.000001860 0.000003112 0.000030905 0.000035772 -0.000023767 0.000013631 0.000004516 0.000016943 -0.000006129 -0.000011164 0.000001370 -0.000001659 0.000001973 -0.000000431 -0.000004103 0.000002419 0.000001336 0.000003718 0.000005942 -0.000018305 -0.000003133 -0.000015806 -0.000012117 0.000002338 -0.000011399 0.000012638 0.000002381 -0.000006090 0.000000399 -0.000003751 0.000000462 0.000000528 0.000004346 0.000003837 -0.000001529 -0.000006288 -0.000001246 -0.000001561 0.000004994 -0.000001673 -0.000002092 -0.000003706 0.000000148 0.000002226 -0.000000639 0.000001957 0.000001793 0.000008779 -0.000011054 -0.000000709 -0.000008433 -0.000018956 0.000011823 0.000003688 0.000003370 -0.000014685 0.000001010 0.000003206 0.000001140 -0.000000425 0.000001914 0.000001378 0.000000008 0.000000829 -0.000000952 -0.000004164 0.000003667 -0.000000294 0.000002915 0.000002202 -0.000000993 -0.000000577 0.000000678 -0.000002310 0.000002299 -0.000002420 0.000004403 0.000000477 -0.000001982 0.000002781 -0.000010466 -0.000000323 0.000006864 -0.000001609 -0.000009754 0.000003935 -0.000009402 0.000001392 0.000003719 -0.000003584 -0.000003733 0.000001387 -0.000002362 -0.000005488 0.000000442 266.18679999999983 AuxInfo=1/0/N:21,19,17,18,20,11,9,10,6,7,14,15,5,8,13,16,12,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:15.3,16.3,18.2,19.1/rA:50OOO1N2CCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s4;s1s4s8;s12;s1s14;s2s3s8;s12;s12;s15;s2;s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289252 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,19,17,18,20,11,9,10,6,7,14,15,5,8,13,16,12,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:15.3,16.3,18.2,19.1/rA:50OOO1N2CCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s4;s1s4s8;s12;s1s14;s2s3s8;s12;s12;s15;s2;s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12217.inp" -scrdir="/scratch/" chk=000289252-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 000289252 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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| 0.000570 0.000083 0.078314 0.024451 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.481197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.7346381454 268 620 268 81 81 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 0 266.18679999999983 AuxInfo=1/0/N:21,19,17,18,20,11,9,10,6,7,14,15,5,8,13,16,12,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:15.3,16.3,18.2,19.1/rA:50OOO1N2CCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s4;s1s4s8;s12;s1s14;s2s3s8;s12;s12;s15;s2;s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617104 0.000000 4.652774 2.331332 0.000000 2.436030 3.480710 3.565714 0.000000 3.444656 3.772118 2.911962 3.186741 0.000000 4.643940 4.252755 3.211204 4.645427 1.552208 0.000000 3.373130 4.972134 4.420771 3.596641 1.550629 2.543217 0.000000 2.415298 2.402037 2.494496 2.472714 1.558099 2.559063 2.571367 0.000000 5.845399 5.748989 4.376747 5.684169 2.564720 1.547057 2.979493 3.941738 0.000000 4.894888 6.299182 5.326693 4.860776 2.561346 2.977210 1.547140 3.948239 2.546804 0.000000 5.806856 6.600652 5.497948 5.921827 3.005496 2.556438 2.556649 4.445689 1.546582 1.546504 0.000000 2.935576 4.676020 5.001144 1.498463 4.532782 6.044996 4.589806 3.862310 6.993735 5.777995 7.027464 0.000000 1.416322 2.936126 3.435089 1.296361 2.568911 3.925487 2.956168 1.527489 5.127334 4.426500 5.333374 2.432073 0.000000 2.485134 5.332475 5.995781 2.520228 4.936977 6.422297 4.584589 4.267406 7.356433 5.817395 7.123310 1.557961 2.770174 0.000000 1.500830 4.646479 5.804833 2.882129 4.777496 6.085115 4.526559 3.803236 7.211117 5.952233 7.048431 2.561561 2.469078 1.538716 0.000000 3.537171 1.399218 1.249464 2.950444 2.560488 3.109212 3.929473 1.534848 4.519072 5.117069 5.415698 4.383101 2.482098 5.156039 4.742057 0.000000 3.788742 4.715351 5.371794 2.463503 5.636447 7.052338 5.949040 4.686292 8.141544 7.203089 8.356566 1.551239 3.351801 2.572904 3.210230 4.788579 0.000000 4.224412 5.845178 5.624814 2.441589 5.025737 6.553905 4.943173 4.784366 7.221767 5.794035 7.159372 1.546222 3.555891 2.545059 3.898821 5.288585 2.528068 0.000000 2.418953 5.803550 7.055255 4.303574 5.635547 6.807855 5.066927 4.812202 7.843634 6.389242 7.448618 3.945646 3.707126 2.577106 1.527205 5.932348 4.624153 5.091590 0.000000 5.025880 1.495225 2.765132 4.554892 5.011492 5.317490 6.336544 3.797917 6.742604 7.571791 7.778481 5.643565 4.287603 6.489743 5.890573 2.460751 5.351080 6.727359 7.103772 0.000000 6.047716 2.490926 3.342397 5.839692 5.575801 5.450577 6.972659 4.551308 6.819470 8.088448 8.004302 7.040744 5.392429 7.801406 7.077216 3.242761 6.856981 8.103228 8.151337 1.531589 0.000000 4.024705 4.047455 2.649461 3.021723 1.108600 2.176439 2.175671 2.160423 2.820221 2.815807 3.388274 4.357311 2.870135 5.054372 5.188146 2.698587 5.430244 4.577991 6.216318 5.097612 5.767289 0.000000 4.548611 4.359300 3.871431 5.102287 2.181883 1.111729 2.811414 2.777689 2.180135 3.381248 2.829828 6.447197 4.147405 6.605378 6.032951 3.488285 7.435846 7.130910 6.558982 5.503576 5.508592 3.090014 0.000000 5.120224 3.860512 2.555915 4.870697 2.190290 1.105160 3.504378 2.787242 2.184106 3.979219 3.511012 6.348057 4.253209 6.916864 6.558699 2.743589 7.164080 6.894828 7.421942 4.675263 4.642695 2.501435 1.787766 0.000000 2.967268 5.126530 4.727185 2.992115 2.191524 3.507210 1.107142 2.809711 3.984089 2.184399 3.512204 3.720122 2.587588 3.640597 3.839293 4.174402 5.177340 3.983839 4.442373 6.496436 7.343957 2.502956 3.823391 4.351584 0.000000 3.185135 5.086885 4.955221 4.132475 2.185752 2.822441 1.110331 2.791755 3.392484 2.183678 2.838150 5.052469 3.208885 4.761928 4.389297 4.260713 6.357078 5.626576 4.649104 6.525451 7.065950 3.092245 2.634746 3.831127 1.780212 0.000000 2.359508 2.535032 3.231550 3.319482 2.194544 2.740313 2.902023 1.106692 4.194908 4.302082 4.612404 4.553185 2.125035 4.654510 3.842186 2.147066 5.314941 5.628743 4.583527 3.987469 4.525195 3.078688 2.496385 3.037670 3.287396 2.682236 0.000000 6.705812 6.303218 4.959116 6.672851 3.522243 2.187769 3.983971 4.741804 1.107558 3.510759 2.192896 8.023302 6.046749 8.373138 8.122564 5.164673 9.116526 8.303753 8.699515 7.187234 7.031005 3.827860 2.502221 2.518883 5.031904 4.217791 4.841398 0.000000 6.265131 5.975522 4.238780 5.658543 2.838975 2.177997 3.393763 4.265693 1.109477 2.828166 2.180325 6.950534 5.345955 7.505127 7.555075 4.640379 8.068895 6.985950 8.333406 6.842959 6.998350 2.642377 3.092064 2.491866 4.219903 4.075896 4.760402 1.779483 0.000000 5.347663 6.525730 5.248232 4.790684 2.832790 3.386506 2.179491 4.269561 2.824097 1.109891 2.178340 5.666631 4.645727 5.931682 6.308390 5.245127 7.076513 5.424161 6.918403 7.691506 8.285710 2.633935 4.062657 4.209099 2.495760 3.095069 4.857048 3.836296 2.652591 0.000000 5.247364 7.149055 6.354689 5.448914 3.519874 3.983694 2.188430 4.753601 3.510847 1.107789 2.192661 6.150392 5.013248 5.953623 6.136785 6.046375 7.648513 6.096339 6.348730 8.485495 9.046834 3.823085 4.208349 5.028793 2.517203 2.504957 5.002874 4.357934 3.839298 1.780788 0.000000 6.844340 7.633887 6.359819 6.827973 4.008684 3.518130 3.518029 5.500055 2.193224 2.192623 1.107606 7.878091 6.342822 7.993610 8.028717 6.402941 9.242737 7.846402 8.398389 8.759332 8.948889 4.210653 3.841723 4.352999 4.353287 3.848424 5.714155 2.539589 2.503386 2.501618 2.536961 0.000000 5.782435 6.749478 5.976672 6.336627 3.419471 2.836962 2.835252 4.638653 2.180113 2.179697 1.110154 7.419208 5.553830 7.324539 7.049208 5.714672 8.736166 7.720516 7.257804 7.990207 8.129508 4.074356 2.657604 3.840234 3.838969 2.665304 4.539490 2.503273 3.093005 3.091610 2.503864 1.781430 0.000000 2.754428 5.871120 6.254519 2.882495 4.705980 6.188115 4.040979 4.369760 6.933182 5.104743 6.499578 2.188914 3.029261 1.108154 2.162180 5.473781 3.510442 2.652398 2.769081 7.129706 8.357399 4.838270 6.382532 6.826319 3.006134 4.241614 4.763347 7.974049 7.091348 5.228796 5.093724 7.295109 6.707217 0.000000 3.441727 6.202140 6.973140 3.467940 6.040281 7.528481 5.646861 5.340705 8.448562 6.821366 8.169575 2.203280 3.827289 1.106238 2.172331 6.145543 2.731996 2.917230 2.854705 7.260476 8.627422 6.119742 7.698526 8.011041 4.666995 5.794770 5.693039 9.471677 8.576498 6.902921 6.872290 9.009709 8.360499 1.787799 0.000000 2.095914 4.384439 5.860316 3.177629 5.362876 6.608617 5.369831 4.152369 7.860364 6.849408 7.865320 2.818050 2.872873 2.184832 1.108698 4.778667 2.892138 4.299088 2.175529 5.450248 6.693263 5.731634 6.549387 6.927715 4.756952 5.245708 4.160980 8.730521 8.182017 7.171473 7.128914 8.880382 7.870895 3.088111 2.524023 0.000000 3.488450 4.241180 5.368541 2.790475 5.759565 7.078564 6.142962 4.571831 8.309924 7.525798 8.576839 2.213700 3.299168 2.810693 2.891498 4.615935 1.104887 3.506631 4.266528 4.855554 6.339875 5.729254 7.323394 7.149552 5.475109 6.387309 5.009223 9.222468 8.356230 7.540671 7.990275 9.536500 8.840567 3.869066 2.981824 2.232754 0.000000 4.596259 5.797425 6.451372 3.430873 6.610072 8.067481 6.776707 5.728188 9.096793 7.970242 9.213368 2.197018 4.328238 2.873062 3.723896 5.892158 1.105867 2.745288 4.950365 6.381499 7.898704 6.378619 8.449055 8.225240 5.907266 7.177249 6.330783 10.100505 9.000650 7.807231 8.315682 10.061432 9.598386 3.784867 2.595811 3.401230 1.796654 0.000000 4.431367 4.562580 4.933242 2.637813 5.681401 7.022059 6.223172 4.786099 8.089512 7.402789 8.473441 2.184202 3.682457 3.522467 4.135268 4.577410 1.103753 2.786728 5.611119 4.957445 6.475128 5.309630 7.523405 6.987812 5.545163 6.753995 5.542045 9.036789 7.898652 7.160644 7.967680 9.328390 8.950017 4.345513 3.782133 3.802839 1.782532 1.794586 0.000000 4.245426 6.156142 5.718114 2.701177 4.607470 6.120270 4.278039 4.680607 6.603958 4.939121 6.374118 2.195492 3.601960 2.790582 4.110035 5.408058 3.499207 1.104855 5.126922 7.172994 8.445840 4.166172 6.712665 6.596084 3.278328 5.021636 5.517122 7.706926 6.370289 4.532235 5.149701 6.986306 6.962331 2.442792 3.318956 4.747876 4.371735 3.780412 3.784933 0.000000 4.852311 5.781861 5.268642 2.658400 5.135404 6.584795 5.319618 4.943218 7.221603 6.084696 7.347439 2.183013 3.919202 3.505643 4.714175 5.160651 2.750083 1.103594 6.024007 6.474310 7.843587 4.490063 7.287116 6.777106 4.491931 6.122745 5.905286 8.277149 6.843154 5.571698 6.529287 7.994983 8.016136 3.690413 3.903365 4.981021 3.784000 3.053870 2.551029 1.785006 0.000000 4.930298 6.760255 6.685241 3.420850 6.084551 7.623475 5.881100 5.799842 8.269025 6.691205 8.114674 2.197103 4.475533 2.806901 4.293795 6.315972 2.794104 1.106016 5.335726 7.598227 9.023590 5.669555 8.162140 7.990262 4.858287 6.498698 6.578978 9.359258 8.038043 6.324286 6.871474 8.767707 8.648856 2.947930 2.746778 4.633383 3.801917 2.552183 3.183197 1.796162 1.798247 0.000000 2.700914 6.288644 7.257015 4.515179 5.420272 6.572141 4.572989 4.890977 7.432451 5.738788 6.843344 4.231221 3.896961 2.818072 2.176590 6.194366 5.200416 5.140170 1.104231 7.677278 8.668552 6.025130 6.322486 7.319931 3.934126 4.112187 4.685663 8.300131 7.944774 6.314009 5.546211 7.724964 6.626459 2.553762 3.200065 3.096130 5.025511 5.529199 6.151858 4.940649 6.122522 5.409468 0.000000 2.623655 5.664676 7.151753 4.850979 5.820738 6.807037 5.358757 4.883445 7.929241 6.725895 7.601212 4.731217 4.028944 3.524947 2.175610 5.954444 5.284577 5.998028 1.103511 6.951022 7.854472 6.539821 6.397805 7.382296 4.936964 4.763590 4.415966 8.685302 8.529461 7.373153 6.731318 8.595802 7.278839 3.769038 3.863396 2.512890 4.741624 5.709009 6.210798 6.047026 6.858504 6.325094 1.789813 0.000000 3.396958 6.634242 7.947140 4.982057 6.651797 7.876531 6.064530 5.808503 8.896330 7.338174 8.467996 4.320968 4.587429 2.867575 2.172811 6.843226 4.795072 5.378868 1.105300 7.843513 8.963223 7.155405 7.657728 8.472810 5.346880 5.698857 5.634977 9.775174 9.344125 7.806604 7.233175 9.387138 8.298922 3.158394 2.702041 2.525037 4.443986 4.881653 5.861581 5.516697 6.358678 5.400811 1.794314 1.792474 0.000000 5.422640 2.122003 2.443123 4.427761 5.063289 5.451987 6.448314 4.036657 6.754411 7.580439 7.845030 5.505515 4.451220 6.575147 6.228055 2.573131 5.170243 6.390120 7.565827 1.104197 2.189979 4.906421 5.847063 4.750998 6.548546 6.815885 4.492647 7.250369 6.674024 7.539565 8.535760 8.760204 8.204367 7.196448 7.332630 5.834642 4.870515 6.181013 4.573305 6.870174 5.969214 7.268354 8.093747 7.558566 8.277056 0.000000 5.147784 2.055743 3.754737 4.838920 5.783740 6.223553 6.984110 4.418817 7.690539 8.317468 8.629411 5.695929 4.610271 6.459973 5.783031 3.279130 5.153456 6.894631 6.965393 1.101998 2.196945 5.911036 6.327751 5.672041 7.027624 7.101380 4.516987 8.172007 7.828136 8.467646 9.165109 9.643200 8.789539 7.231432 7.102808 5.154504 4.491938 6.099812 4.826400 7.463345 6.703594 7.654121 7.673303 6.774984 7.591202 1.810209 0.000000 7.030455 3.445682 4.151088 6.679170 6.600430 6.463880 8.026028 5.594928 7.775333 9.115939 9.018242 7.807214 6.352176 8.649180 7.966484 4.216210 7.457106 8.834751 9.076799 2.171794 1.106105 6.701695 6.565040 5.591798 8.368078 8.156964 5.617234 7.943466 7.880685 9.255285 10.093944 9.931407 9.177650 9.267308 9.416756 7.491447 6.931133 8.451619 6.977584 9.254759 8.491632 9.717453 9.650443 8.782740 9.832766 2.555095 2.538830 0.000000 5.967950 2.723669 4.022369 6.202704 5.794321 5.588907 7.074157 4.692927 7.010650 8.244662 8.104411 7.372391 5.554422 7.931589 7.015947 3.644485 7.235506 8.557140 7.925174 2.183933 1.103820 6.179798 5.424103 4.891013 7.491877 6.993082 4.402090 7.162894 7.353156 8.581957 9.141443 9.088370 8.078342 8.480136 8.750846 6.620365 6.599792 8.267585 7.005237 8.864985 8.426057 9.459071 8.460353 7.487608 8.747857 3.106991 2.550782 1.790482 0.000000 6.235385 2.798103 2.877416 5.906365 5.128576 4.781679 6.596916 4.379928 6.034566 7.555240 7.326437 7.237041 5.451884 8.041494 7.405546 3.065663 7.244700 8.167371 8.480429 2.181056 1.102832 5.273365 4.924977 3.855798 7.087349 6.756704 4.426976 6.160266 6.170074 7.718071 8.564010 8.207953 7.502928 8.473046 8.948844 7.172737 6.858262 8.321751 6.825739 8.390929 7.861825 9.157023 8.872446 8.227694 9.366540 2.513236 3.109292 1.789095 1.795978 0.000000 C17H29NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,19,17,18,20,11,9,10,6,7,14,15,5,8,13,16,12,4,3,2,1/E:(3,4)(7,8)(9,10)/CRV:15.3,16.3,18.2,19.1/rA:50OOO1N2CCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s4;s1s4s8;s12;s1s14;s2s3s8;s12;s12;s15;s2;s20;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2993514 0.2426570 0.1678198 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= 17020 NPrTT= 84783 LenC2= 15193 LenP2D= 47035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.46D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 263 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -943.862442732870 -943.837570062804 0.024872670065 -944.171788691956 -0.334218629152 -943.075537243767 1.096251448189 -944.304621328839 -1.229084085072 -944.397375139541 -0.092753810702 -944.401155428234 -0.003780288693 -944.401530675747 -0.000375247513 -944.401654068262 -0.000123392515 -944.401668453703 -0.000014385441 -944.401651217126 0.000017236578 -944.401651305148 -0.000000088023 -944.401651518293 -0.000000213145 -944.401651666961 -0.000000148668 -944.401651731211 -0.000000064250 -944.401651732105 -0.000000000894 -944.401651732193 -0.000000000087 -944.401651732214 -0.000000000022 -944.401651732 18 9.396095903163e+02 -5.888493025262e+03 2.160747145068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645291. IVT= 237790 IEndB= 237790 NGot= 939524096 MDV= 289611226 LenX= 289611226 LenY= 289538961 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= 36046 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421987. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.23D+02 5.17D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.45D+02 3.05D+00. 150 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.12D-01 3.78D-02. 150 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.48D-05 5.13D-04. 68 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 5.31D-09 7.18D-06. 3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.84D-13 3.01D-08. 1 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.07D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 672 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.787 0.191 201.008 -0.440 -0.492 176.939 315.353 1.826 293.172 -8.308 -3.314 340.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5690.700S 2018-04-13T17:41:49.000+02:00 -18.79470 -18.78822 -18.75196 -13.97668 -10.01974 -9.98382 -9.96257 -9.94948 -9.94315 -9.91597 -9.90273 -9.89397 -9.89262 -9.88925 -9.88479 -9.87995 -9.87956 -9.87876 -9.87864 -9.87808 -9.87624 -0.99697 -0.96765 -0.92056 -0.83006 -0.75972 -0.73903 -0.70706 -0.69037 -0.68430 -0.65481 -0.63488 -0.62732 -0.61750 -0.58567 -0.56174 -0.53913 -0.53199 -0.52019 -0.48913 -0.48449 -0.47173 -0.44802 -0.44191 -0.42494 -0.41609 -0.40785 -0.40399 -0.39819 -0.39186 -0.38751 -0.37805 -0.37678 -0.37154 -0.36361 -0.35439 -0.35124 -0.34794 -0.34478 -0.34223 -0.33236 -0.32794 -0.32495 -0.31995 -0.31860 -0.31084 -0.30951 -0.30658 -0.29838 -0.28743 -0.28579 -0.28291 -0.28011 -0.27404 -0.26046 -0.25196 -0.24597 -0.24369 -0.22100 -0.21115 -0.19768 -0.03992 -0.01561 0.05038 0.06609 0.07520 0.08773 0.09174 0.09667 0.10321 0.10572 0.10926 0.11353 0.11750 0.11877 0.12223 0.12321 0.13308 0.13400 0.13729 0.14165 0.14429 0.15337 0.15575 0.16075 0.16246 0.17085 0.17203 0.17262 0.18037 0.18423 0.18612 0.18990 0.19737 0.19809 0.19915 0.20079 0.20350 0.20475 0.20770 0.21197 0.21465 0.21731 0.21917 0.22185 0.22863 0.23140 0.23577 0.24588 0.25117 0.26017 0.26460 0.26698 0.26784 0.27689 0.28024 0.28632 0.29101 0.29380 0.30663 0.30835 0.31374 0.32001 0.32355 0.33161 0.33369 0.33788 0.34045 0.35459 0.36377 0.37193 0.37813 0.37941 0.38368 0.38626 0.38996 0.40139 0.40645 0.41430 0.42581 0.43570 0.43905 0.45243 0.45930 0.46066 0.47467 0.48007 0.49094 0.50036 0.50370 0.51112 0.51697 0.52846 0.53701 0.54589 0.55161 0.56213 0.58291 0.59594 0.60594 0.62914 0.67421 0.68490 0.71536 0.72447 0.74701 0.75118 0.77034 0.77847 0.79343 0.82500 0.83951 0.85761 0.86005 0.86645 0.87099 0.89326 0.91230 0.92711 0.93228 0.94526 0.95388 0.96398 0.97507 0.98281 0.98494 0.99338 1.01091 1.03110 1.03971 1.06518 1.07262 1.07443 1.07994 1.08453 1.09482 1.09694 1.09905 1.11529 1.11851 1.12666 1.13906 1.14341 1.15141 1.15482 1.16417 1.17451 1.17942 1.20662 1.23405 1.24035 1.25249 1.25670 1.27428 1.28221 1.30323 1.31804 1.33129 1.38098 1.40683 1.43212 1.48711 1.58201 1.61914 1.72249 1.79146 1.83840 22.40487 22.49194 22.49770 22.51234 22.56588 22.56919 22.61815 22.62179 22.62320 22.63238 22.64833 22.65277 22.66817 22.68373 22.69409 22.71543 22.73150 31.60693 41.52918 41.57706 41.57971 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 O O O 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 H H -0.262173 -0.267104 -0.227485 -0.066643 -0.051436 -0.445171 -0.438436 -0.289154 -0.413462 -0.411919 -0.383185 0.215165 0.127674 -0.484159 -0.004799 0.194753 -0.717581 -0.715812 -0.720462 -0.262362 -0.665263 0.252365 0.181140 0.233929 0.206950 0.196385 0.266462 0.195063 0.200152 0.194879 0.192810 0.197039 0.186111 0.220344 0.211260 0.222266 0.216712 0.205294 0.240179 0.218544 0.235830 0.198065 0.224698 0.238219 0.210441 0.234275 0.219887 0.214415 0.225881 0.249421 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 O O O N C C C C C C C C C C C C C C C C C -0.262173 -0.267104 -0.227485 -0.066643 0.200929 -0.030103 -0.035102 -0.022692 -0.018247 -0.024230 -0.000036 0.215165 0.127674 -0.052555 0.217468 0.194753 -0.055396 -0.063373 -0.047104 0.191800 0.024454 0.00000 -1.15762589e+00 -6.63424738e-02 7.08904483e-01 2.12786720e+02 1.91019102e-01 2.01008288e+02 -4.39849593e-01 -4.92330570e-01 1.76938589e+02 -9.4267 -0.0005 -0.0004 -0.0004 6.2466 11.9721 13.3611 26.7011 47.4127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1209 26.2898 47.2773 52.4962 57.8073 79.4608 83.3100 92.0159 123.3658 133.4003 150.0323 157.3209 194.3506 201.3710 209.3994 218.8086 234.7466 237.4804 255.2311 269.1360 292.3441 306.7152 314.7109 333.1457 342.4282 388.8329 417.2880 431.1148 436.5550 443.4490 463.4022 471.8236 484.4331 506.6960 562.4237 580.0183 651.9959 694.6082 731.2090 774.8224 788.0828 789.2619 791.6630 812.1469 821.2603 832.6464 846.8824 888.9153 891.1906 898.4394 910.6379 915.1240 930.3160 937.3392 951.2976 967.6841 988.5269 995.4689 1016.2947 1033.9527 1054.1912 1058.7691 1080.9185 1084.4974 1089.3764 1093.7923 1101.4908 1107.1212 1117.6569 1142.8640 1150.2287 1156.1239 1172.8020 1191.1083 1202.3416 1219.3554 1227.1019 1256.9240 1261.2521 1263.6309 1272.0984 1278.7413 1279.9395 1291.8422 1310.8635 1316.0971 1325.9736 1332.9162 1337.1581 1341.0444 1343.9753 1356.1542 1356.3144 1363.5937 1372.0815 1388.7891 1389.0717 1392.6797 1438.3810 1452.7679 1456.6619 1459.4027 1461.4696 1462.3649 1463.3775 1465.1895 1466.8764 1469.1427 1469.7182 1476.6996 1477.2451 1484.2226 1485.1072 1628.7348 1646.4125 2952.8184 2960.8903 2963.5764 2965.9503 2969.8225 2978.7062 2980.0717 2984.0962 2990.1526 2990.8487 2991.5713 2994.3736 3019.7759 3023.0785 3025.2576 3027.4805 3030.8163 3038.1415 3049.0664 3050.8302 3075.5439 3080.7682 3086.1968 3087.9982 3089.2572 3090.9958 3094.7326 3098.1682 3116.8865 3.6730 3.8585 3.2834 3.5527 2.9446 3.1252 4.8019 3.9736 4.4917 2.6665 2.7669 3.7441 1.0548 1.3797 1.1713 2.4497 1.5951 1.4470 2.2403 2.7571 2.6180 2.2034 2.3476 2.7554 3.4773 2.6748 3.0337 2.5694 2.9320 3.6331 2.7111 2.5280 2.7602 3.3014 3.0412 3.5500 4.9454 4.8535 4.7451 2.6944 2.7181 2.5696 1.8877 1.6124 2.4962 2.6850 1.9485 2.4257 2.0422 1.6597 1.8898 2.0515 1.7697 1.8440 2.2782 2.1564 2.4500 1.3130 2.9845 1.7492 1.9220 1.2134 2.0513 1.4848 2.6855 2.3196 2.4918 2.1361 2.4924 1.8493 2.7991 1.7256 2.1550 1.5178 2.7441 1.6779 2.0995 1.7740 1.3141 1.2756 1.2909 1.1232 1.4965 1.5125 1.2802 1.3108 1.3597 1.4469 1.3831 1.5371 1.5010 1.5275 1.3295 1.4775 1.2120 1.2344 1.2117 1.2507 1.0839 1.0556 1.0921 1.0847 1.0525 1.0432 1.0887 1.0887 1.0499 1.0643 1.0777 1.0964 1.0494 1.0516 1.0518 9.8165 10.3642 1.0660 1.0612 1.0600 1.0649 1.0625 1.0389 1.0503 1.0492 1.0470 1.0637 1.0361 1.0819 1.0873 1.0953 1.0947 1.0597 1.1005 1.1005 1.0979 1.1023 1.1001 1.0992 1.0975 1.0997 1.0993 1.1033 1.0992 1.1004 1.1058 0.0003 0.0016 0.0043 0.0058 0.0058 0.0116 0.0196 0.0198 0.0403 0.0280 0.0367 0.0546 0.0235 0.0330 0.0303 0.0691 0.0518 0.0481 0.0860 0.1177 0.1318 0.1221 0.1370 0.1802 0.2402 0.2383 0.3112 0.2814 0.3292 0.4209 0.3430 0.3316 0.3816 0.4994 0.5668 0.7037 1.2386 1.3797 1.4948 0.9531 0.9946 0.9431 0.6970 0.6266 0.9919 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