Gaussian 09 GINC-KIMIK2020 CBGUSER 000281986 EM64L-G09RevD.01 25-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 334.21769999999975 0 1 AuxInfo=1/0/N:19,26,25,24,21,23,15,10,9,11,12,16,17,22,13,20,18,14,7,8,6,3,4,5,2,1/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:51OOO1OONCCCCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s8;s6s9;s7;s7;s1s8;s10;s13s15;s3s12;s2s14s17;s6;s4s13;s16;s5s20;s21s22;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s19;s19;s19;s21;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1436.inp" -scrdir="/scratch/" chk=000281986.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 000281986 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 17 19 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 14 24 18 25 17 20 42 22 26 8 11 19 8 9 12 13 10 14 11 27 28 15 29 30 31 32 17 33 34 16 20 18 16 35 36 21 18 37 38 39 22 23 40 23 41 43 44 45 46 47 48 49 50 51 1.3657 1.4551 1.3917 1.455 1.2127 1.3714 1.0096 1.3947 1.4532 1.5021 1.504 1.4849 1.5825 1.5545 1.5415 1.5151 1.5459 1.5348 1.5354 1.1041 1.1043 1.5288 1.1089 1.1066 1.1069 1.1112 1.5104 1.1132 1.1139 1.4085 1.4085 1.3576 1.5021 1.1134 1.1096 1.4056 1.4839 1.1031 1.0991 1.1069 1.4147 1.396 1.0885 1.3916 1.0878 1.0942 1.0933 1.0974 1.0904 1.099 1.0939 1.0929 1.096 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 18 20 22 8 8 11 8 8 8 9 9 12 6 6 6 7 7 10 7 7 7 11 11 27 8 8 8 15 15 29 6 6 6 9 9 31 7 7 7 17 17 33 7 7 16 1 1 8 10 10 10 16 16 35 13 13 15 3 3 12 2 2 14 6 6 6 37 37 38 4 4 13 16 16 23 5 5 20 21 21 22 1 1 1 43 43 44 2 2 2 46 46 47 5 5 5 49 49 50 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 42 26 11 19 19 9 12 13 12 13 13 7 10 14 10 14 14 11 27 28 27 28 28 15 29 30 29 30 30 9 31 32 31 32 32 17 33 34 33 34 34 16 20 20 8 18 18 16 35 36 35 36 36 15 21 21 12 18 18 14 17 17 37 38 39 38 39 39 13 22 22 23 40 40 20 23 23 22 41 41 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.7759 114.3557 109.6224 113.7844 108.1652 115.3893 112.7805 102.5779 109.6461 114.4592 109.7261 109.9065 110.2363 102.7908 115.2176 107.2534 110.0677 113.2095 108.3388 105.9094 111.0384 110.573 112.6468 111.3056 105.4634 110.5525 110.0912 109.6304 109.6476 110.381 106.456 106.9016 113.4992 106.374 111.2671 111.6504 107.1095 112.9714 110.6386 109.5852 109.9994 108.2194 105.0981 123.2222 119.7343 117.0412 108.2885 127.6548 124.0475 111.9669 110.0924 109.4264 109.1401 110.66 105.3459 120.5642 121.2254 118.2099 122.0197 124.2556 113.7085 119.6328 118.2512 121.7966 107.998 115.3859 109.014 108.4906 107.1323 108.5207 119.4651 119.2775 121.2465 121.2569 119.6108 119.132 114.9303 124.0182 120.8996 118.2437 121.2695 120.4807 101.8965 109.507 110.0968 112.3753 112.1829 110.4545 110.301 109.7558 101.8606 111.2873 112.0855 111.165 110.0994 102.1706 110.2632 111.0789 111.2872 111.5925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 24 24 14 14 14 25 25 18 18 18 42 42 26 26 22 22 22 11 11 11 19 19 19 8 8 8 19 19 19 8 8 8 11 11 11 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 6 6 6 7 7 7 14 14 14 6 6 7 7 10 10 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 33 33 34 34 7 7 20 20 7 7 16 16 1 1 8 8 10 10 35 35 36 36 13 13 15 15 3 3 12 12 4 4 13 13 16 16 40 40 5 5 20 20 1 1 1 1 1 2 2 2 2 2 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 14 14 24 24 24 18 18 25 25 25 20 20 22 22 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 16 16 16 16 16 16 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 8 18 43 44 45 14 17 46 47 48 13 22 20 23 49 50 51 7 10 14 7 10 14 9 31 32 9 31 32 37 38 39 37 38 39 6 10 14 6 10 14 6 10 14 11 27 28 11 27 28 11 27 28 17 33 34 17 33 34 17 33 34 16 20 16 20 16 20 15 29 30 15 29 30 15 29 30 1 18 1 18 1 18 6 31 32 6 31 32 6 31 32 16 35 36 16 35 36 16 35 36 3 18 3 18 3 18 15 21 15 21 4 22 4 22 2 17 2 17 13 21 13 21 13 21 23 40 23 40 2 14 2 14 5 23 5 23 22 41 22 41 21 41 21 41 176.0989 -4.9751 -172.4819 68.3517 -53.276 -125.3252 61.0467 60.193 -62.7742 179.3582 -179.0099 2.1756 -115.6198 68.8375 -64.6553 177.2646 58.519 -32.2653 87.4601 -151.8475 -159.6238 -39.8985 80.7939 14.8773 -108.1807 134.2953 143.7231 20.6651 -96.8589 -168.2497 70.1983 -52.1736 66.7488 -54.8033 -177.1751 36.6957 -86.5392 152.0539 -79.8461 156.919 35.5121 155.6914 32.4565 -88.9504 -28.1549 -150.7444 92.5445 88.3295 -34.2599 -150.9711 -150.2945 87.116 -29.5951 -57.1281 179.051 63.6193 -169.0689 67.1103 -48.3214 69.7535 -54.0673 -169.499 -1.7053 178.8701 113.0761 -66.3485 -125.854 54.7214 -175.548 63.1535 -53.6359 -59.9172 178.7843 61.9948 64.3536 -56.9449 -173.7343 -75.3357 105.6906 171.9951 -6.9787 49.6204 -129.3534 9.2318 133.6659 -106.7197 130.7925 -104.7735 14.8409 -110.991 13.4431 133.0575 56.186 -65.4152 179.2558 177.7469 56.1457 -59.1833 -65.2834 173.1154 57.7864 -132.721 48.6825 -8.5492 172.8543 105.7573 -72.8392 -2.7315 177.5301 176.7075 -3.0309 4.0785 -177.131 -175.381 3.4094 5.0257 178.4207 -176.2051 -2.8101 -24.6322 155.114 97.5149 -82.7389 -147.0014 32.7447 0.9147 -179.2844 -178.8298 0.9711 -22.9862 163.5309 155.574 -17.9089 1.4107 177.1054 -177.382 -1.6873 0.9301 -179.9618 -178.8718 0.2364 174.7402 -4.3753 -0.5487 -179.6642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 19030 LenP2D= 59698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.94D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00328 0.00493 0.00571 0.00656 0.00709 0.00768 0.00963 0.01017 0.01116 0.01130 0.01245 0.01374 0.01633 0.01677 0.01855 0.01990 0.02053 0.02078 0.02088 0.02154 0.02161 0.02206 0.02270 0.02422 0.02583 0.02733 0.03191 0.03421 0.03677 0.04045 0.04755 0.04943 0.05069 0.05169 0.05433 0.05736 0.05811 0.05965 0.06530 0.06857 0.07130 0.07244 0.07374 0.07834 0.07884 0.08029 0.08303 0.09084 0.09336 0.09497 0.10031 0.10057 0.10094 0.10263 0.10611 0.10624 0.10652 0.10706 0.11383 0.12079 0.12268 0.15625 0.15908 0.15946 0.15986 0.15990 0.16000 0.16001 0.16002 0.16015 0.16021 0.16073 0.16144 0.16216 0.16417 0.16976 0.17445 0.18855 0.19830 0.21035 0.22408 0.22735 0.23901 0.24423 0.24815 0.24857 0.24995 0.25553 0.25838 0.26191 0.26514 0.26876 0.27122 0.27204 0.28054 0.28709 0.28998 0.29834 0.30530 0.30815 0.31195 0.31917 0.32106 0.32231 0.32368 0.32483 0.32644 0.32767 0.32891 0.32966 0.33166 0.33220 0.33256 0.33374 0.33502 0.33732 0.33806 0.33958 0.34152 0.34321 0.34380 0.34408 0.34431 0.34470 0.34714 0.34992 0.35010 0.35298 0.36787 0.38022 0.39270 0.39883 0.41237 0.41968 0.43678 0.44971 0.45736 0.46257 0.46498 0.46742 0.47719 0.50979 0.51398 0.52585 0.77608 0.88911 RFO step: Lambda=-1.73860844D-07. 1 2 0.00099746 0.00000100 0.00000065 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.63013 2.79935 2.67650 2.80002 2.40641 2.65586 1.88190 2.67546 2.76295 2.83320 2.81005 2.77524 2.97551 2.96527 2.94291 2.90511 2.94712 2.91083 2.93471 2.08150 2.08538 2.90922 2.08386 2.09237 2.11101 2.09265 2.86716 2.07738 2.09569 2.70239 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1.84306 1.94709 1.91474 1.92620 1.96704 1.86724 1.99194 1.93969 1.86888 1.90053 1.86383 1.89513 2.14127 2.09308 2.04792 1.92647 2.18941 2.16631 1.95472 1.90278 1.91993 1.92703 1.90459 1.85203 2.10817 2.09978 2.07486 2.12396 2.12840 2.02816 2.08782 2.08939 2.09918 1.90112 1.98315 1.92572 1.87488 1.88956 1.88672 2.11373 2.04812 2.12117 2.12741 2.07518 2.08055 1.96676 2.20845 2.10787 2.05997 2.10285 2.12012 1.81598 1.93555 1.92947 1.93934 1.93910 1.90362 1.92893 1.92070 1.83082 1.92470 1.92098 1.93590 1.93603 1.84212 1.93520 1.91655 1.91548 1.91731 2.80787 -0.38013 -2.83176 1.36503 -0.74869 -2.25941 1.00680 0.98953 -1.14046 3.05941 -3.10685 0.05458 -3.10506 0.05246 -1.08544 3.12288 1.04755 -0.67251 1.38437 -2.75708 -3.00815 -0.95127 1.19046 0.38053 -1.71244 2.50480 2.76279 0.66981 -1.39613 -2.93080 1.26320 -0.85888 1.05851 -1.03067 3.13044 0.68266 -1.42922 2.74595 -1.31449 2.85682 0.74879 2.78178 0.66990 -1.43813 -0.46972 -2.60466 1.61839 1.52197 -0.61296 -2.67310 -2.59793 1.55032 -0.50982 -1.00420 3.12157 1.05446 -2.92975 1.19602 -0.87109 1.19895 -0.95847 -3.02558 -0.11399 3.07470 1.89464 -1.19985 -2.26217 0.92652 -3.07178 1.09399 -0.96778 -1.10278 3.06299 1.00122 1.04744 -1.06998 -3.13175 -1.40379 1.78347 2.91732 -0.17861 0.79550 -2.30042 0.07576 2.18242 -2.01438 2.17726 -1.99926 0.08713 -2.00461 0.10205 2.18844 0.94715 -1.19066 3.06843 3.06326 0.92545 -1.09864 -1.14317 3.00220 0.97811 -2.56511 0.65338 -0.38671 2.83178 1.65653 -1.40816 -0.04434 3.12702 3.05130 -0.06052 0.04668 -3.11558 -3.05029 0.07063 -0.04092 2.97534 3.04812 -0.21880 -0.37596 2.73628 1.74800 -1.42295 -2.50604 0.60620 0.01121 -3.14104 -3.10117 0.02976 -0.06976 -3.08591 2.99472 -0.02143 -0.03601 3.09069 3.12551 -0.03098 0.03006 -3.13495 -3.10084 0.01734 3.10409 -0.01384 -0.02040 -3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000019 0.005505 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.588981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 17 19 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 14 24 18 25 17 20 42 22 26 8 11 19 8 9 12 13 10 14 11 27 28 15 29 30 31 32 17 33 34 16 20 18 16 35 36 21 18 37 38 39 22 23 40 23 41 43 44 45 46 47 48 49 50 51 1.3918 1.4814 1.4163 1.4817 1.2734 1.4054 0.9959 1.4158 1.4621 1.4993 1.487 1.4686 1.5746 1.5692 1.5573 1.5373 1.5595 1.5403 1.553 1.1015 1.1035 1.5395 1.1027 1.1072 1.1171 1.1074 1.5172 1.0993 1.109 1.43 1.4175 1.3841 1.5236 1.1083 1.1068 1.4135 1.479 1.1062 1.1183 1.1008 1.422 1.4129 1.0962 1.4039 1.094 1.102 1.0997 1.102 1.1079 1.1013 1.1016 1.107 1.0999 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 18 20 22 8 8 11 8 8 8 9 9 12 6 6 6 7 7 10 7 7 7 11 11 27 8 8 8 15 15 29 6 6 6 9 9 31 7 7 7 17 17 33 7 7 16 1 1 8 10 10 10 16 16 35 13 13 15 3 3 12 2 2 14 6 6 6 37 37 38 4 4 13 16 16 23 5 5 20 21 21 22 1 1 1 43 43 44 2 2 2 46 46 47 5 5 5 49 49 50 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 42 26 11 19 19 9 12 13 12 13 13 7 10 14 10 14 14 11 27 28 27 28 28 15 29 30 29 30 30 9 31 32 31 32 32 17 33 34 33 34 34 16 20 20 8 18 18 16 35 36 35 36 36 15 21 21 12 18 18 14 17 17 37 38 39 38 39 39 13 22 22 23 40 40 20 23 23 22 41 41 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 122.1367 115.4942 107.5542 117.5387 108.7153 119.5766 114.303 102.3983 108.0717 113.7737 108.4988 111.3458 112.1963 101.1895 114.1853 110.7655 109.7826 112.4549 108.4121 105.4792 110.1242 110.1636 113.0705 110.8247 107.2022 110.275 109.8236 108.6451 109.9468 109.9366 108.1737 105.5995 111.5595 109.7003 110.363 112.7071 106.9873 114.1234 111.1303 107.0708 108.8895 106.8042 108.5922 122.6808 119.9306 117.3364 110.3963 125.4232 124.1233 111.9962 109.0164 110.0023 110.4082 109.1321 106.1167 120.7931 120.3084 118.8772 121.6872 121.9492 116.2115 119.6176 119.7276 120.2671 108.9247 113.6281 110.3359 107.4279 108.2607 108.0984 121.1068 117.3465 121.5366 121.8905 118.9027 119.2041 112.6914 126.5308 120.7717 118.0282 120.483 121.4751 104.0542 110.8964 110.5491 111.1216 111.0964 109.0678 110.5211 110.0507 104.8992 110.2732 110.061 110.9209 110.9249 105.546 110.8854 109.8049 109.7466 109.856 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 24 24 14 14 14 25 25 18 18 18 42 42 26 26 22 22 22 11 11 11 19 19 19 8 8 8 19 19 19 8 8 8 11 11 11 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 6 6 6 7 7 7 14 14 14 6 6 7 7 10 10 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 33 33 34 34 7 7 20 20 7 7 16 16 1 1 8 8 10 10 35 35 36 36 13 13 15 15 3 3 12 12 4 4 13 13 16 16 40 40 5 5 20 1 1 1 1 1 2 2 2 2 2 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 14 14 24 24 24 18 18 25 25 25 20 20 22 22 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 16 16 16 16 16 16 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 8 18 43 44 45 14 17 46 47 48 13 22 20 23 49 50 51 7 10 14 7 10 14 9 31 32 9 31 32 37 38 39 37 38 39 6 10 14 6 10 14 6 10 14 11 27 28 11 27 28 11 27 28 17 33 34 17 33 34 17 33 34 16 20 16 20 16 20 15 29 30 15 29 30 15 29 30 1 18 1 18 1 18 6 31 32 6 31 32 6 31 32 16 35 36 16 35 36 16 35 36 3 18 3 18 3 18 15 21 15 21 4 22 4 22 2 17 2 17 13 21 13 21 13 21 23 40 23 40 2 14 2 14 5 23 5 23 22 41 22 41 21 41 21 160.7513 -21.9139 -162.1734 78.2758 -42.8263 -129.5131 57.6136 56.6336 -65.4027 175.2272 -177.9934 3.1454 -177.863 3.0436 -62.1024 179.0236 60.1096 -38.5645 79.2783 -157.9981 -172.3464 -54.5035 68.22 21.8523 -98.066 143.5656 158.3046 38.3863 -79.9821 -167.9579 72.3338 -49.2505 60.658 -59.0503 179.3654 39.1181 -81.8773 157.3356 -75.3036 163.7009 42.9138 159.3886 38.3931 -82.394 -26.8896 -149.2014 92.7582 87.2192 -35.0927 -153.1331 -148.8317 88.8564 -29.1839 -57.5442 178.8578 60.4174 -167.868 68.5341 -49.9064 68.6923 -54.9056 -173.3461 -6.5555 176.1444 108.5348 -68.7654 -129.6371 53.0627 -175.9883 62.6957 -55.4388 -63.1828 175.5011 57.3666 60.016 -61.3001 -179.4345 -80.4438 102.1798 167.1437 -10.2327 45.5725 -131.804 4.2941 124.9964 -115.4568 124.6915 -114.6062 4.9406 -114.9157 5.7866 125.3334 54.2692 -68.2113 175.8172 175.5119 53.0315 -62.9401 -65.5023 172.0173 56.0457 -146.9693 37.432 -22.1704 162.2308 94.9167 -80.6821 -2.5139 179.1847 174.8523 -3.4492 2.6611 -178.5258 -174.7809 4.0322 -2.3698 170.4646 174.6122 -12.5535 -21.5545 156.7708 100.1304 -81.5442 -143.6015 34.7239 0.6308 -179.9716 -177.703 1.6946 -3.9716 -176.798 171.6146 -1.2118 -2.0673 177.0849 179.0767 -1.771 1.7231 -179.6063 -177.6728 0.9978 177.861 -0.7957 -1.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:19,26,25,24,21,23,15,10,9,11,12,16,17,22,13,20,18,14,7,8,6,3,4,5,2,1/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:51OOO1OONCCCCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s8;s6s9;s7;s7;s1s8;s10;s13s15;s3s12;s2s14s17;s6;s4s13;s16;s5s20;s21s22;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s19;s19;s19;s21;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259852 0.1704604 0.1496528 -13.98197 -9.96717 -9.96236 -9.95823 -9.95021 -9.94886 -9.94053 -9.93854 -9.93734 -9.92152 -9.91979 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.7930 0.3408 2.8781 3.0048 -134.6768 -152.0040 -149.3245 -7.2356 -7.2417 -8.7788 10.6583 -6.6689 -3.9894 -7.2356 -7.2417 -8.7788 81.3422 -20.4136 10.8882 -8.7919 -67.9108 7.5288 25.4101 0.7231 19.7585 9.1791 -5582.9892 -2644.5384 -1614.5811 -223.4224 -114.0421 40.8142 -15.4668 42.0951 28.6490 -1453.2458 -1220.4142 -773.5245 -18.0418 -14.0910 3.5036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:19,26,25,24,21,23,15,10,9,11,12,16,17,22,13,20,18,14,7,8,6,3,4,5,2,1/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:51OOO1OONCCCCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s8;s6s9;s7;s7;s1s8;s10;s13s15;s3s12;s2s14s17;s6;s4s13;s16;s5s20;s21s22;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s19;s19;s19;s21;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170131 0.1644341 0.1469583 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= 297 297 298 298 298 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18937 LenP2D= 59204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.31D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 297 297 298 298 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1205.95717369265 -1206.09792259782 -0.140748905179 -1206.23387906604 -0.135956468216 -1203.67943607843 2.554442987615 -1206.02841781357 -2.348981735141 -1206.34704493510 -0.318627121536 -1206.35987698972 -0.012832054622 -1206.36120330625 -0.001326316529 -1206.36180933138 -0.000606025124 -1206.36182583253 -0.000016501157 -1206.36199599620 -0.000170163664 -1206.36200027842 -0.000004282225 -1206.36199731384 0.000002964587 -1206.36200275500 -0.000005441165 -1206.36200298294 -0.000000227940 -1206.36200299242 -0.000000009483 -1206.36200299301 -0.000000000589 -1206.36200299304 -0.000000000025 -1206.36200299303 0.000000000013 -1206.36200299 19 1.201758998657e+03 -8.051131259011e+03 3.026441909561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11980423e-01 1.34075312e-01 1.13234297e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002218543 -0.000523336 0.002617175 -0.005293749 -0.006735555 -0.006284181 0.035749196 -0.072171413 -0.025108185 0.016842303 0.001238967 -0.026843488 0.005227431 0.009107723 -0.008900530 0.003723666 0.013237131 0.010974782 -0.007883310 0.005584960 0.000563032 0.005389808 -0.004993310 -0.005694852 0.005098196 0.005480668 -0.004152339 -0.007391618 0.006366058 0.004479492 -0.009401658 -0.005591008 -0.013344365 0.004611727 0.003583283 -0.019058374 -0.000256829 -0.003403157 0.003044471 0.015673227 0.025320652 -0.001106976 -0.007646736 -0.002210968 0.008650773 -0.001375075 -0.000557340 0.007256712 -0.032588506 0.071870513 0.022333038 0.007473454 -0.004363895 -0.010660259 -0.009293545 -0.014152430 -0.010601119 0.001820663 -0.001324259 0.014032680 0.000946482 -0.001279992 0.004901608 -0.012420472 0.006866729 -0.001169669 0.004458863 -0.002754525 0.003045498 -0.012888696 0.003299891 0.003201460 -0.006188585 -0.011761689 -0.008725476 0.010499204 0.004811694 -0.006157779 -0.001222137 -0.001614660 0.001046104 -0.001498443 -0.000340927 0.002357018 0.003110595 -0.001040095 -0.002417568 0.002769208 0.000073136 -0.001020863 -0.001979956 0.001868289 0.003807277 0.002301825 0.003661042 0.000922708 -0.006075211 -0.001634570 0.007060221 -0.001646426 0.000096214 0.005625133 -0.001513579 0.002623997 -0.000708567 0.001742400 -0.000821481 -0.001908577 -0.000678312 0.002806158 -0.000881061 0.004751346 0.007139297 0.004745968 0.002028654 0.003562957 -0.001674379 -0.001629180 0.000388294 0.004942355 0.004343565 -0.000108803 0.002658076 -0.009004285 0.003042882 0.006861682 -0.006602018 -0.003701589 0.004603276 -0.002368542 -0.005389160 0.004165446 -0.003107094 -0.002129117 0.002027347 0.004812579 -0.000407580 0.011089857 0.001810103 -0.002365372 0.002048089 0.001222122 -0.009057878 0.004780086 0.003265882 -0.005581420 0.005668472 0.005420643 -0.008091227 -0.000790227 -0.002920640 -0.007923781 -0.002301001 0.072171413 0.011575919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.38867920102 -1206.38868858402 -0.000009382993 -1206.38868836636 0.000000217653 -1206.38868865086 -0.000000284500 -1206.38868867341 -0.000000022544 -1206.38868867898 -0.000000005571 -1206.38868868013 -0.000000001148 -1206.38868868020 -0.000000000075 -1206.38868868023 -0.000000000033 -1206.38868868 9 1.200580123633e+03 -7.989949343472e+03 2.996686728683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805633 -18.800442 -18.782790 -18.767915 -18.726467 -13.982419 -9.969779 -9.963607 -9.961499 -9.961243 -9.959353 -9.945334 -9.944755 -9.944200 -9.923941 -9.921110 -9.913140 -9.910092 -9.907711 -9.906709 -9.902836 -9.896797 -9.893936 -9.888197 -9.887721 -9.876865 -0.985470 -0.975129 -0.954358 -0.941506 -0.912583 -0.846946 -0.782599 -0.747520 -0.717451 -0.712377 -0.681480 -0.671612 -0.658741 -0.653322 -0.636366 -0.617890 -0.605354 -0.589729 -0.558684 -0.554772 -0.540273 -0.534505 -0.508608 -0.502413 -0.484885 -0.470833 -0.453700 -0.448434 -0.441623 -0.433480 -0.426916 -0.422114 -0.417312 -0.399903 -0.398488 -0.394980 -0.389520 -0.387342 -0.386437 -0.381027 -0.373011 -0.368952 -0.363310 -0.358689 -0.355015 -0.345900 -0.345833 -0.336272 -0.332163 -0.327922 -0.315759 -0.312318 -0.308291 -0.303763 -0.301845 -0.300034 -0.294600 -0.291251 -0.287890 -0.281193 -0.271889 -0.267080 -0.264466 -0.259461 -0.231282 -0.204418 -0.182439 -0.179077 -0.172034 -0.152568 -0.068805 -0.029682 -0.020285 0.018400 0.021864 0.039947 0.057326 0.078571 0.081883 0.086103 0.094080 0.095524 0.099275 0.104117 0.109911 0.115132 0.121366 0.125221 0.129484 0.131655 0.132362 0.139431 0.147424 0.151970 0.155009 0.157605 0.160777 0.162871 0.166952 0.167879 0.171532 0.173364 0.177059 0.181199 0.188530 0.190559 0.192701 0.197801 0.201844 0.202902 0.210842 0.213872 0.218620 0.221283 0.223138 0.227905 0.229237 0.235527 0.242566 0.249525 0.251513 0.254657 0.266209 0.267386 0.274669 0.278891 0.284074 0.291079 0.292028 0.300944 0.302478 0.308027 0.312470 0.317016 0.323869 0.330862 0.339076 0.342120 0.348704 0.350266 0.359003 0.364804 0.369793 0.372373 0.377913 0.382248 0.390108 0.394052 0.398521 0.402234 0.410034 0.411720 0.415981 0.419378 0.425297 0.436301 0.441786 0.447160 0.457518 0.459528 0.476841 0.481996 0.493573 0.498877 0.510537 0.524228 0.533677 0.536244 0.541613 0.541830 0.549282 0.551401 0.562149 0.574550 0.582051 0.592442 0.608468 0.623313 0.633186 0.642231 0.652159 0.659871 0.668499 0.687367 0.705011 0.707995 0.735993 0.743489 0.753964 0.763736 0.775553 0.794454 0.808529 0.815147 0.816124 0.824661 0.845183 0.848772 0.850849 0.864272 0.877553 0.895267 0.902190 0.910857 0.922203 0.930410 0.935121 0.941429 0.955011 0.964518 0.970308 0.991238 0.999147 1.010765 1.019396 1.027483 1.039377 1.049092 1.055866 1.063196 1.069937 1.080545 1.094292 1.100369 1.105594 1.113355 1.121344 1.132566 1.137907 1.148545 1.155817 1.169523 1.182211 1.193944 1.205767 1.225424 1.235983 1.246847 1.253767 1.262996 1.277482 1.281437 1.289539 1.320366 1.336212 1.347402 1.387997 1.424320 1.457886 1.473927 1.520172 1.560218 1.630172 1.727005 1.763177 1.795408 1.819755 1.859287 22.324885 22.425003 22.503940 22.524178 22.545570 22.565269 22.588818 22.597961 22.603615 22.608385 22.642619 22.670200 22.700100 22.709863 22.719620 22.734815 22.746098 22.759447 22.802079 22.822714 31.599643 41.535796 41.560288 41.567090 41.587022 41.605516 29.117044 29.115912 29.116587 29.117519 29.117171 22.048066 15.954898 15.955096 15.954511 15.958519 15.953742 15.958087 15.954158 15.958204 15.958462 15.957426 15.958459 15.953114 15.954190 15.954150 15.957120 15.954100 15.956026 15.955825 15.956213 15.953260 2.458132 2.503828 2.658290 2.522773 2.690316 1.630334 1.549096 1.587984 1.454998 1.660132 1.661876 1.625687 1.635685 1.580044 1.633477 1.615138 1.601834 1.595842 1.579047 1.571528 1.567793 1.623469 1.464859 1.530643 1.587567 1.634306 1.652800 1.454244 1.526313 1.331093 1.245695 1.180697 1.210977 1.340861 1.331502 1.200695 1.211163 1.184992 1.349019 1.374100 1.224331 1.254098 1.249812 1.241354 1.339162 1.339024 1.511699 1.788378 1.302654 1.443788 1.798833 1.328687 1.501391 1.513033 1.660108 1.689526 1.793171 1.767354 1.739693 1.861284 1.805140 1.805294 1.514501 1.663044 2.172516 1.469905 2.107845 1.782164 2.265489 1.790103 2.023367 1.578372 1.644942 1.959075 2.012148 1.893028 1.904850 1.333846 1.227630 1.675635 1.336512 1.445077 1.410960 1.432070 1.329617 1.613262 1.574394 1.374485 1.300901 1.403943 1.329701 1.347687 1.626922 1.481904 1.238268 1.359439 1.167897 1.383468 1.285870 1.292748 1.345440 1.637072 1.527076 1.396481 1.538729 1.548264 1.356116 1.624046 1.572991 1.652799 1.808539 1.676074 1.444903 1.388719 1.361320 1.952833 1.322368 1.499277 1.665165 1.355517 1.418570 1.447233 1.591769 1.614084 1.633945 1.711238 1.763659 1.770061 1.585949 1.922463 1.559680 1.529077 1.797421 1.738579 1.879488 1.988379 1.521870 2.130289 1.738538 1.845436 1.856768 1.809529 2.171441 1.985063 2.227863 1.949435 1.859909 1.998113 2.028407 2.265108 2.031733 2.183535 1.991549 1.895968 2.394237 2.133818 2.020787 2.243659 1.803636 2.391884 2.130204 2.508195 1.875999 2.344809 1.753481 2.240308 2.381616 2.101639 2.295729 2.054759 2.324333 2.035896 2.313745 2.037733 2.061692 2.179628 2.437329 2.291155 2.764262 2.304790 2.246954 2.246802 2.326605 2.120813 2.295733 2.386137 2.388932 2.480048 2.364873 2.536792 2.543682 2.387209 2.533299 2.596196 2.573436 2.639585 2.565839 2.556702 2.678183 2.644195 2.547938 2.751703 2.901352 2.912705 2.752975 2.786779 2.925247 2.900447 2.899280 2.853473 2.816750 2.858293 2.887078 2.876779 2.804408 2.887151 2.579157 2.734018 2.588702 2.671081 2.805588 2.629394 2.766399 2.704565 2.782549 2.844598 2.756972 2.840555 2.737482 2.808877 2.867223 2.703961 2.766906 2.839489 2.897641 2.825081 2.838818 2.885039 2.939582 3.028794 2.958121 2.984181 2.984022 3.083309 3.112427 3.122140 3.268022 2.953702 3.212749 2.962640 3.609102 3.185340 4.187677 5.226436 5.233219 5.412819 5.284198 5.525941 57.410646 57.407053 57.389977 57.391108 57.393283 57.400328 57.405328 57.411916 57.403163 57.406920 57.404604 57.399164 57.399189 57.397867 57.396473 57.392449 57.404365 57.398302 57.405338 57.389466 80.070315 105.844541 105.841243 105.842379 105.838702 105.839825 1.200580123633D+03 PT18666.900S 2018-04-25T10:39:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85935 0.94071 0.90675 1.08170 1.16654 1.20601 0.25077 0.33730 0.39206 1.13227 0.85944 0.93549 0.91885 1.15872 0.98257 1.31151 0.38897 0.16918 0.45862 1.13242 0.85924 0.97020 0.84477 1.13213 1.17285 1.10939 0.34787 0.26211 0.37274 1.13225 0.85947 0.94188 0.90575 1.12439 1.29306 1.05531 0.32479 0.51596 0.29493 1.13227 0.85948 0.93560 0.91147 1.09669 1.08167 1.27309 0.27719 0.31107 0.44480 1.15946 0.83070 0.82908 0.80875 0.94168 1.00102 1.04662 0.09267 0.20486 0.21563 1.17432 0.81369 0.71597 0.61733 0.85301 0.87599 0.86318 -0.02308 -0.00738 -0.07052 1.17441 0.81365 0.72297 0.61872 0.84435 0.83297 0.87042 -0.01472 -0.00948 -0.06539 1.17427 0.81409 0.72176 0.66197 0.88685 0.85863 0.92771 0.11083 0.11349 0.27027 1.17423 0.81409 0.71682 0.68448 0.91848 0.89287 0.86798 0.19423 0.17552 0.09545 1.17435 0.81416 0.73150 0.63075 0.83968 0.87697 0.90933 0.09351 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 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24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85938 0.93867 0.91806 1.05458 1.20357 1.17651 0.24825 0.37914 0.38162 1.13231 0.85944 0.93674 0.92316 1.13268 0.97025 1.32716 0.38485 0.18191 0.47095 1.13253 0.85916 0.97346 0.87282 1.09379 1.13961 1.13301 0.38301 0.29275 0.36902 1.13228 0.85945 0.94392 0.91032 1.13262 1.28745 1.03957 0.33584 0.51227 0.30571 1.13227 0.85947 0.93498 0.90521 0.98893 1.29231 1.16047 0.19748 0.46597 0.39893 1.15933 0.83088 0.81873 0.78535 0.92523 1.00366 1.09485 0.05537 0.20341 0.26160 1.17436 0.81370 0.71496 0.62842 0.84610 0.87011 0.85705 -0.01698 0.01071 -0.06567 1.17442 0.81369 0.72241 0.60875 0.84455 0.82583 0.87111 -0.01637 -0.03297 -0.07631 1.17429 0.81410 0.72187 0.66597 0.88206 0.84808 0.93161 0.12472 0.10422 0.27551 1.17425 0.81410 0.71733 0.68503 0.91672 0.88834 0.86631 0.19767 0.16957 0.09365 1.17435 0.81418 0.73076 0.62930 0.83644 0.86444 0.92081 0.09490 0.14185 0.20825 1.17422 0.81396 0.71918 0.71434 0.95021 0.86231 0.88593 0.25520 0.09646 0.15910 1.17432 0.81370 0.74197 0.48452 0.88219 0.81118 0.91130 -0.07691 0.22128 -0.10599 1.17450 0.81366 0.76991 0.37769 0.78629 0.95034 0.76039 0.10159 -0.04522 0.06355 1.17423 0.81410 0.71919 0.68612 0.88171 0.90528 0.89756 0.15854 0.18730 0.18020 1.17436 0.81379 0.74948 0.44544 0.90041 0.78775 0.89961 -0.07236 0.17258 -0.25167 1.17460 0.81372 0.78830 0.34782 0.77085 0.88934 0.81028 0.13437 0.02345 0.12090 1.17435 0.81384 0.75056 0.41248 0.86211 0.79761 0.90220 0.13738 -0.04754 0.20705 1.17425 0.81430 0.73200 0.71405 0.83071 0.92922 0.92805 0.12856 0.21752 0.20530 1.17435 0.81375 0.76051 0.40614 0.95082 0.84876 0.75752 0.05781 0.19323 0.03407 1.17433 0.81401 0.74347 0.57729 0.89815 0.80073 0.93035 0.08272 0.24623 0.19382 1.17435 0.81388 0.76284 0.33177 0.79012 0.86507 0.90524 -0.02941 0.20532 -0.01495 1.17430 0.81407 0.74353 0.54623 0.92839 0.81582 0.89781 0.13967 0.26556 0.04382 1.17439 0.81425 0.75316 0.68421 0.77825 0.86397 0.97898 0.11693 0.13682 0.20066 1.17438 0.81428 0.74826 0.69029 0.87429 0.77889 0.96948 0.15894 0.11497 0.20039 1.17436 0.81431 0.74899 0.68435 0.76240 0.93666 0.93232 0.10301 0.17207 0.19114 0.51368 0.22560 0.51608 0.24554 0.51298 0.24837 0.51468 0.26278 0.51427 0.29654 0.51705 0.26055 0.50517 0.20008 0.50431 0.22656 0.51170 0.24041 0.51341 0.26692 0.51306 0.26763 0.51079 0.29609 0.51350 0.22785 0.51665 0.24876 0.51506 0.24468 0.46808 0.14651 0.51430 0.26509 0.51161 0.24286 0.51082 0.24581 0.51285 0.28167 0.50622 0.21448 0.51496 0.26619 0.51163 0.26424 0.51283 0.24432 0.51126 0.26107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.292087 -0.319443 -0.249157 -0.459429 -0.336036 -0.138406 0.167233 0.264893 -0.542434 -0.522961 -0.415274 -0.630909 0.142449 0.247288 -0.604226 0.380605 0.126364 -0.010046 -0.673967 0.003039 -0.461087 0.195762 -0.369207 -0.501609 -0.524178 -0.519612 0.260720 0.238383 0.238648 0.222543 0.189195 0.222400 0.294749 0.269125 0.247881 0.219678 0.219309 0.193117 0.258647 0.234592 0.240262 0.385402 0.220612 0.245523 0.243374 0.205476 0.279298 0.218859 0.224125 0.242845 0.227674 0.00000 8.97799290e-01 5.97316290e-01 1.64308148e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2820 1.5182 4.1763 4.9954 -119.2975 -152.6159 -155.4168 -7.3124 -3.5055 -12.1375 23.1459 -10.1725 -12.9734 -7.3124 -3.5055 -12.1375 169.9452 -5.3933 38.2420 7.4858 -43.1466 30.0121 27.9848 18.3164 33.4152 13.5933 -5058.5277 -2622.1107 -1756.1853 -73.8801 -52.9666 119.7685 -29.9289 13.7286 1.7810 -1501.2815 -1291.8031 -809.3790 -35.5263 -23.0834 20.5482 0 -1206.3886887 5.553E-9 2.386E-5 17.2083952,-7.5630107,-9.6453845,-5.4366037,-2.606263,-9.0239593 C01 [X(C20H25N1O5)] 0.8977993 0.5973163 1.6430815 @ -0.000029147 0.000059185 -0.000060546 -0.000005112 -0.000031079 -0.000017055 -0.000007029 -0.000002220 0.000006569 0.000044873 0.000007447 -0.000002132 0.000004643 -0.000003548 0.000042824 0.000041980 -0.000037818 0.000068038 -0.000062334 -0.000002485 -0.000066534 0.000002485 0.000027924 -0.000056076 0.000002296 -0.000008206 -0.000043183 -0.000014244 0.000014452 0.000010975 -0.000011044 -0.000001255 0.000011006 0.000052659 0.000026882 0.000051958 0.000038414 -0.000030846 0.000045943 -0.000003944 -0.000036338 0.000052985 -0.000044730 -0.000006896 -0.000012704 0.000053777 -0.000004158 0.000024413 -0.000022982 -0.000030498 0.000020860 0.000073264 0.000014897 -0.000064470 -0.000026829 -0.000023444 -0.000009642 -0.000015239 0.000018032 0.000002931 -0.000007459 0.000004598 -0.000038785 0.000031786 -0.000026584 -0.000014461 -0.000033213 -0.000014065 0.000028125 0.000009527 -0.000018047 0.000026005 -0.000010832 0.000010779 -0.000018741 0.000000138 0.000057319 -0.000022927 0.000007608 0.000003240 0.000017300 -0.000008221 -0.000009218 0.000009054 -0.000003508 -0.000004021 0.000002850 -0.000004301 -0.000001844 -0.000006696 -0.000000851 -0.000000838 -0.000002257 -0.000000607 -0.000005915 -0.000003529 -0.000021607 -0.000003555 0.000006041 -0.000029976 -0.000009471 -0.000009394 0.000006449 0.000009572 0.000003729 0.000006333 0.000003057 0.000002255 0.000008451 0.000005601 0.000001992 -0.000000526 0.000004921 -0.000012173 0.000013122 -0.000003801 -0.000000060 -0.000005778 0.000000105 -0.000002706 -0.000007779 0.000016460 -0.000000016 -0.000011325 0.000000120 -0.000000907 0.000008194 0.000005141 0.000007866 -0.000015625 0.000011988 -0.000008549 0.000004994 0.000002386 0.000009596 0.000007568 0.000002450 0.000009315 0.000005822 0.000008702 0.000003890 0.000007652 0.000013997 -0.000001714 0.000005083 -0.000004155 -0.000010541 -0.000019873 -0.000006236 0.000009312 -0.000013000 -0.000002714 0.000009965 334.21769999999975 AuxInfo=1/0/N:19,26,25,24,21,23,15,10,9,11,12,16,17,22,13,20,18,14,7,8,6,3,4,5,2,1/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:51OOO1OONCCCCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s8;s6s9;s7;s7;s1s8;s10;s13s15;s3s12;s2s14s17;s6;s4s13;s16;s5s20;s21s22;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s19;s19;s19;s21;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000281986 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:19,26,25,24,21,23,15,10,9,11,12,16,17,22,13,20,18,14,7,8,6,3,4,5,2,1/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:51OOO1OONCCCCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s8;s6s9;s7;s7;s1s8;s10;s13s15;s3s12;s2s14s17;s6;s4s13;s16;s5s20;s21s22;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s19;s19;s19;s21;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2539.inp" -scrdir="/scratch/" chk=000281986-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 000281986 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000081 0.112316 0.022727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.409701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2586.2938752451 310 724 310 96 96 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 51 51 51 1.00e+00 60 F C20H25NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:19,26,25,24,21,23,15,10,9,11,12,16,17,22,13,20,18,14,7,8,6,3,4,5,2,1/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:51OOO1OONCCCCCCC3C3CC3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s8;s6s9;s7;s7;s1s8;s10;s13s15;s3s12;s2s14s17;s6;s4s13;s16;s5s20;s21s22;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s19;s19;s19;s21;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170132 0.1644341 0.1469583 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= 21321 NPrTT= 108501 LenC2= 18937 LenP2D= 59204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.31D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 298 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1205.98690131523 -1206.08296456644 -0.096063251217 -1205.97601917263 0.106945393817 -1205.98119475772 -0.005175585097 -1206.34818567664 -0.366990918916 -1206.37263618467 -0.024450508031 -1206.38528754454 -0.012651359866 -1206.38810300935 -0.002815464810 -1206.38819146031 -0.000088450966 -1206.38823616286 -0.000044702551 -1206.38823882557 -0.000002662709 -1206.38884360675 -0.000604781174 -1206.38884964840 -0.000006041657 -1206.38884465061 0.000004997799 -1206.38885011273 -0.000005462120 -1206.38885032438 -0.000000211656 -1206.38885032729 -0.000000002909 -1206.38885032791 -0.000000000620 -1206.38885032799 -0.000000000082 -1206.38885032803 -0.000000000038 -1206.38885033 20 1.200579217814e+03 -7.989948642672e+03 2.996686699285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.31D+02 8.68D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.52D+02 2.00D+00. 153 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.59D-01 5.11D-02. 153 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.89D-04 9.08D-04. 96 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.09D-08 1.20D-05. 6 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 5.07D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.19D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 717 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.983 -21.277 214.235 19.044 3.952 217.592 456.980 -64.117 374.907 84.032 -20.111 480.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12281.200S 2018-04-25T11:31:30.000+02:00 -18.80563 -18.80044 -18.78276 -18.76790 -18.72647 -13.98243 -9.96978 -9.96361 -9.96151 -9.96125 -9.95936 -9.94536 -9.94476 -9.94420 -9.92394 -9.92114 -9.91315 -9.91012 -9.90770 -9.90672 -9.90284 -9.89680 -9.89394 -9.88820 -9.88772 -9.87688 -0.98547 -0.97513 -0.95435 -0.94150 -0.91258 -0.84696 -0.78261 -0.74753 -0.71745 -0.71238 -0.68148 -0.67162 -0.65874 -0.65332 -0.63637 -0.61789 -0.60535 -0.58973 -0.55868 -0.55477 -0.54027 -0.53451 -0.50861 -0.50241 -0.48489 -0.47083 -0.45370 -0.44844 -0.44162 -0.43348 -0.42692 -0.42212 -0.41731 -0.39991 -0.39849 -0.39498 -0.38952 -0.38734 -0.38644 -0.38102 -0.37301 -0.36895 -0.36331 -0.35868 -0.35502 -0.34590 -0.34583 -0.33627 -0.33216 -0.32792 -0.31575 -0.31232 -0.30829 -0.30376 -0.30184 -0.30003 -0.29460 -0.29125 -0.28788 -0.28119 -0.27189 -0.26708 -0.26446 -0.25946 -0.23128 -0.20442 -0.18244 -0.17908 -0.17203 -0.15257 -0.06881 -0.02969 -0.02030 0.01840 0.02186 0.03996 0.05732 0.07858 0.08189 0.08610 0.09408 0.09552 0.09928 0.10412 0.10991 0.11513 0.12135 0.12521 0.12948 0.13165 0.13236 0.13943 0.14743 0.15197 0.15501 0.15760 0.16077 0.16288 0.16695 0.16788 0.17152 0.17336 0.17705 0.18120 0.18853 0.19055 0.19272 0.19780 0.20184 0.20289 0.21083 0.21388 0.21863 0.22128 0.22313 0.22790 0.22923 0.23552 0.24255 0.24952 0.25152 0.25464 0.26622 0.26738 0.27467 0.27887 0.28408 0.29107 0.29202 0.30095 0.30253 0.30803 0.31248 0.31701 0.32387 0.33087 0.33908 0.34213 0.34869 0.35027 0.35901 0.36480 0.36978 0.37237 0.37792 0.38223 0.39013 0.39405 0.39856 0.40223 0.41002 0.41171 0.41598 0.41938 0.42531 0.43630 0.44177 0.44716 0.45754 0.45952 0.47685 0.48199 0.49364 0.49888 0.51052 0.52420 0.53366 0.53618 0.54159 0.54186 0.54929 0.55138 0.56212 0.57454 0.58205 0.59244 0.60845 0.62325 0.63314 0.64216 0.65214 0.65986 0.66848 0.68735 0.70497 0.70799 0.73597 0.74346 0.75396 0.76371 0.77554 0.79440 0.80852 0.81513 0.81615 0.82468 0.84519 0.84877 0.85087 0.86427 0.87756 0.89525 0.90220 0.91086 0.92219 0.93037 0.93512 0.94143 0.95503 0.96451 0.97032 0.99125 0.99917 1.01076 1.01939 1.02748 1.03938 1.04910 1.05586 1.06319 1.06995 1.08055 1.09428 1.10036 1.10558 1.11337 1.12134 1.13259 1.13790 1.14855 1.15581 1.16952 1.18219 1.19394 1.20576 1.22542 1.23600 1.24682 1.25375 1.26300 1.27747 1.28143 1.28955 1.32038 1.33620 1.34738 1.38798 1.42432 1.45789 1.47392 1.52017 1.56022 1.63015 1.72698 1.76317 1.79540 1.81982 1.85929 22.32488 22.42500 22.50395 22.52418 22.54558 22.56526 22.58881 22.59796 22.60361 22.60838 22.64261 22.67019 22.70009 22.70985 22.71960 22.73480 22.74609 22.75944 22.80206 22.82270 31.59963 41.53581 41.56030 41.56709 41.58703 41.60552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.292110 -0.319494 -0.249091 -0.459414 -0.336039 -0.138418 0.166584 0.264554 -0.542049 -0.522991 -0.415110 -0.630744 0.142411 0.247297 -0.603943 0.380408 0.126346 -0.009842 -0.673845 0.003046 -0.461054 0.195994 -0.369405 -0.501540 -0.524191 -0.519683 0.260709 0.238366 0.238646 0.222579 0.189169 0.222348 0.294739 0.269196 0.247860 0.219673 0.219292 0.193095 0.258615 0.234566 0.240303 0.385380 0.220612 0.245494 0.243349 0.205476 0.279305 0.218860 0.224139 0.242873 0.227682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.292110 -0.319494 -0.249091 -0.074034 -0.336039 -0.138418 0.166584 0.264554 -0.042974 -0.061766 -0.003593 -0.066809 0.142411 0.247297 -0.136410 0.380408 0.126346 -0.009842 -0.002843 0.003046 -0.226488 0.195994 -0.129103 0.207914 0.179450 0.175010 0.00000 -8.17013801e-01 -4.18063534e-01 1.73821118e+00 2.76983332e+02 -2.12768823e+01 2.14235209e+02 1.90441718e+01 3.95230779e+00 2.17591506e+02 -5.2930 -0.0002 0.0003 0.0005 7.9233 13.8201 31.8880 38.3734 57.3927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8249 38.3252 57.3768 59.1620 63.6070 76.4127 86.7258 96.4970 122.8359 137.2566 154.9183 158.5898 168.1654 183.9442 187.9874 201.5805 215.3706 226.5395 234.9238 240.7990 268.0975 275.6702 298.5300 307.3059 320.5842 325.8820 337.2016 350.8619 355.8767 375.0336 379.4035 424.3199 431.8301 459.3213 489.1212 500.3161 510.0472 518.2148 538.8430 560.9538 570.1689 589.3633 614.6804 629.5088 652.5398 670.3500 698.0518 699.9935 731.4274 749.3493 783.6133 800.7921 825.1853 828.5131 876.0774 889.0648 903.4143 910.9109 928.4484 944.6599 966.2652 989.6688 1007.5460 1017.6682 1033.8809 1038.5485 1045.9800 1061.0826 1091.9407 1098.6009 1103.0806 1107.5383 1117.8282 1118.4609 1121.7285 1143.9253 1147.4337 1155.7860 1156.5964 1165.6875 1173.6367 1177.7550 1188.0792 1196.0686 1202.4106 1215.2374 1227.2096 1236.6731 1257.2335 1260.0929 1265.7812 1275.0771 1305.1394 1310.0098 1317.4635 1325.7617 1341.8273 1350.1077 1394.8533 1413.0991 1428.6488 1433.1988 1435.6051 1440.9312 1449.5397 1451.0087 1456.9282 1457.4968 1460.1625 1463.1624 1464.7379 1467.7151 1479.8922 1481.2755 1483.8874 1488.2528 1491.5447 1505.2344 1566.2500 1588.1731 1591.7230 1622.6440 2867.0079 2877.0525 2965.6873 2967.1254 2974.3073 2985.5943 2991.2885 3000.1909 3005.6823 3016.3533 3025.1148 3027.0623 3055.4486 3077.3544 3080.4492 3092.2261 3102.9400 3109.7587 3120.3018 3121.6330 3124.6235 3126.8773 3130.5473 3160.7970 3481.7934 4.2981 3.8953 4.2213 2.6007 2.5042 4.2324 3.8389 2.9898 2.9450 3.6988 1.4878 2.1011 1.7990 1.2433 1.8390 3.2716 2.7778 1.2679 3.5009 3.2605 3.4249 3.3211 4.4822 4.2722 3.9525 4.9036 3.7701 3.6769 3.6914 3.3241 5.0962 4.0093 3.9980 4.9206 5.3683 5.5312 3.3526 1.1193 4.1562 4.4583 4.0279 4.5705 4.9294 4.5561 4.4038 4.7470 3.8205 5.2971 5.4620 6.0107 1.4723 3.6176 1.6673 1.9127 3.0853 4.1071 2.7912 1.6252 3.8174 3.6323 2.1954 2.7642 3.8486 2.3714 3.3662 3.1910 3.5507 3.3279 2.7900 2.0923 1.2606 1.2527 1.2607 1.5535 2.4148 1.6977 1.5658 1.6414 1.5026 2.3447 1.4663 1.7316 2.8411 2.0082 1.7055 1.5736 1.6660 1.4602 2.2109 2.3000 2.5935 1.8293 1.5860 4.4812 1.9459 1.5175 1.4660 1.6748 4.4312 1.1638 1.1460 1.3768 1.1681 1.1024 1.0645 1.0559 1.1326 1.1114 1.8113 1.2228 1.0540 1.0702 1.1581 2.1361 1.0749 1.0987 1.0569 1.0856 8.7770 7.7544 9.7162 7.0950 1.0586 1.0709 1.0324 1.0348 1.0614 1.0667 1.0889 1.0673 1.0282 1.0767 1.0721 1.0859 1.1044 1.0983 1.0967 1.1021 1.0953 1.0927 1.1060 1.1053 1.0899 1.0988 1.1049 1.0949 1.0642 0.0026 0.0034 0.0082 0.0054 0.0060 0.0146 0.0170 0.0164 0.0262 0.0411 0.0210 0.0311 0.0300 0.0248 0.0383 0.0783 0.0759 0.0383 0.1138 0.1114 0.1450 0.1487 0.2354 0.2377 0.2393 0.3068 0.2526 0.2667 0.2754 0.2755 0.4322 0.4253 0.4393 0.6116 0.7567 0.8158 0.5139 0.1771 0.7110 0.8266 0.7715 0.9354 1.0973 1.0638 1.1048 1.2568 1.0969 1.5292 1.7217 1.9886 0.5327 1.3668 0.6689 0.7735 1.3952 1.9127 1.3422 0.7945 1.9388 1.9098 1.2077 1.5951 2.3019 1.4470 2.1200 2.0278 2.2888 2.2076 1.9600 1.4878 0.9037 0.9054 0.9281 1.1450 1.7902 1.3089 1.2146 1.2919 1.1843 1.8772 1.1900 1.4152 2.3628 1.6926 1.4528 1.3692 1.4783 1.3157 2.0589 2.1518 2.4483 1.7523 1.5917 4.5310 1.9900 1.5715 1.5552 1.7987 5.0796 1.3692 1.3781 1.6662 1.4184 1.3485 1.3178 1.3099 1.4165 1.3911 2.2753 1.5423 1.3324 1.3583 1.4944 2.7615 1.3945 1.4337 1.3854 1.4492 12.6858 11.5238 14.5037 11.0066 5.1269 5.2229 5.3497 5.3674 5.5324 5.6020 5.7408 5.6600 5.4728 5.7717 5.7807 5.8624 6.0745 6.1283 6.1314 6.2088 6.2136 6.2258 6.3445 6.3462 6.2696 6.3298 6.3800 6.4447 7.6012 1.1497 1.6149 2.6079 3.1956 2.6377 3.2051 4.0213 2.4311 0.8731 3.1729 1.0846 1.6864 1.3662 1.5867 3.3512 1.8355 2.8816 0.3044 7.9961 1.0001 3.0885 5.4412 2.6503 1.3371 2.5353 4.7482 0.3422 2.8988 2.1887 1.7853 2.3784 11.1416 6.2497 9.8611 6.3705 1.0417 6.0863 101.3876 9.1540 0.2149 1.1622 8.3374 1.0691 13.7130 1.3765 19.2930 1.8884 9.9175 12.9174 2.7529 27.9399 21.3518 3.8407 26.3971 12.6247 10.8845 9.6722 0.8400 27.9288 18.9449 47.4144 26.9643 73.7865 40.3233 25.7077 16.0760 50.7149 48.0861 64.9625 40.3696 2.2585 14.0858 0.2161 2.3132 38.3564 8.0212 1.5864 30.3257 5.0798 128.5957 10.8438 13.7469 50.5372 12.5483 12.9010 61.7319 40.8178 67.6254 23.3790 17.2815 118.4378 24.2040 23.0643 53.1441 7.3285 17.1650 4.0704 11.7042 14.6713 33.2496 6.9432 59.1188 1.2463 11.8964 14.9733 8.7454 7.8845 24.4056 73.2818 36.6547 14.0569 25.6526 1.6752 37.7173 9.7563 6.9057 27.4496 3.2368 234.1435 27.5807 101.4712 7.9140 74.3258 177.0354 68.8067 73.8775 28.5602 11.0386 55.4041 17.8098 61.8520 56.2625 8.8309 65.0655 42.6001 21.6048 42.8188 16.1437 15.7928 1.6518 21.2550 10.9995 23.2251 9.6538 21.2916 16.6139 92.2197 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.01 0.15 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