Gaussian 09 GINC-KIMIK2073 CBGUSER 000205871 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:50O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11579.inp" -scrdir="/scratch/" chk=000205871.chk nprocshared=4 mem=3GB #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 000205871 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 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 5 6 9 7 8 10 7 21 22 8 23 24 25 26 27 28 11 12 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 20 43 44 45 46 47 48 49 50 1.2209 1.2209 1.485 1.4898 1.4172 1.4898 1.485 1.4172 1.5453 1.1165 1.1081 1.5453 1.1177 1.1112 1.1112 1.1177 1.1081 1.1165 1.5134 1.5134 1.5349 1.1102 1.1089 1.5349 1.1102 1.1089 1.5323 1.1093 1.1093 1.5323 1.1093 1.1094 1.5355 1.1069 1.107 1.5355 1.107 1.1069 1.5268 1.108 1.108 1.5268 1.108 1.108 1.0959 1.0961 1.0958 1.0958 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 1 1 3 2 2 4 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 14 14 14 18 18 39 15 15 15 19 19 41 16 16 16 20 20 43 17 17 17 45 45 46 18 18 18 48 48 49 3 3 3 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 3 11 11 4 12 12 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 112.6132 123.1348 117.3016 112.6135 117.2999 123.1321 111.3448 107.7509 111.3074 109.8005 110.403 106.0549 111.152 109.2208 108.0544 110.0486 111.0308 107.2231 111.153 108.0534 109.2207 111.0307 110.048 107.2239 111.3459 111.3069 107.7504 110.4019 109.8006 106.0557 118.658 123.7683 117.3767 118.6582 123.7684 117.3758 110.658 110.0852 110.0665 109.7351 109.8406 106.3641 110.6584 110.0783 110.073 109.7359 109.8407 106.3631 111.4448 109.5446 109.6004 110.552 110.5966 104.8973 111.445 109.6011 109.5443 110.5971 110.5512 104.8971 111.1765 110.1976 110.1657 109.6748 109.6693 105.8167 111.1765 110.1645 110.1988 109.6689 109.6753 105.8166 111.7024 109.874 109.8624 109.747 109.7402 105.7415 111.7024 109.8747 109.8618 109.7469 109.7403 105.7415 111.671 111.1144 111.6813 107.3516 107.4293 107.3591 111.6814 111.1144 111.6709 107.359 107.4293 107.3516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 1 11 1 11 5 25 26 5 25 26 6 27 28 6 27 28 2 12 2 12 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -54.3772 66.0851 -178.0312 95.5345 -144.0032 -28.1194 54.2725 175.8853 -67.7899 -97.5348 24.0779 140.4028 -160.7307 24.1761 -12.1172 172.7896 -54.2693 67.7929 -175.882 97.5296 -140.4081 -24.083 54.3736 178.0267 -66.0892 -95.5296 28.1235 144.0076 12.1154 -172.7986 160.7206 -24.1935 53.5688 -66.7475 174.6974 -65.6795 174.0042 55.449 177.7353 57.419 -61.1361 -53.5684 -177.7344 65.68 -174.6968 61.1372 -55.4484 66.7486 -57.4174 -174.003 -2.6811 -124.1548 118.9127 172.1387 50.6649 -66.2676 2.6108 124.0812 -118.9878 -172.2013 -50.7309 66.2001 179.3047 -58.034 56.5481 -59.0153 63.646 178.2281 57.578 -179.7608 -65.1786 -179.3207 -56.5629 58.0192 59.0071 -178.235 -63.653 -57.5854 65.1725 179.7545 179.9365 -58.2445 58.1462 57.8552 179.6742 -63.9351 -57.8797 63.9393 -179.67 -179.9655 -58.1765 58.214 57.8494 179.6384 -63.9711 -57.885 63.904 -179.7056 179.9912 57.9491 -57.9834 57.8684 -64.1737 179.8938 -57.9299 -179.972 64.0955 -179.9786 -57.9361 57.9964 57.9443 179.9868 -64.0807 -57.8539 64.1886 -179.8789 60.15 179.9818 -60.1699 -177.735 -57.9031 61.9452 -61.9456 57.8862 177.7345 60.17 -179.9817 -60.1499 -61.9459 57.9024 177.7342 -177.7352 -57.8868 61.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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= 16290 NPrTT= 80710 LenC2= 12384 LenP2D= 38137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.20D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00252 0.00296 0.00298 0.00304 0.00339 0.00339 0.00351 0.00412 0.00413 0.00497 0.00590 0.00665 0.00888 0.01241 0.01450 0.01688 0.02674 0.03361 0.03439 0.03464 0.03465 0.03476 0.03479 0.03487 0.03622 0.03767 0.04207 0.04457 0.04496 0.04579 0.04783 0.04786 0.04792 0.04797 0.04809 0.04830 0.05286 0.05378 0.05466 0.05492 0.05492 0.05551 0.05554 0.05630 0.06056 0.06078 0.08144 0.08305 0.08306 0.08361 0.08362 0.08375 0.08406 0.08422 0.08892 0.08944 0.09048 0.09083 0.09319 0.09506 0.10143 0.12152 0.12190 0.12228 0.12228 0.12258 0.12258 0.12614 0.12934 0.13060 0.15987 0.16000 0.16000 0.16001 0.16001 0.16040 0.16205 0.17656 0.21809 0.21877 0.21895 0.21899 0.21904 0.21940 0.22039 0.22849 0.23052 0.23742 0.24999 0.25000 0.25095 0.26050 0.26874 0.27627 0.28918 0.28936 0.28973 0.29024 0.29216 0.29332 0.29707 0.29724 0.31016 0.31428 0.31673 0.31802 0.31868 0.31917 0.32184 0.32293 0.32347 0.32436 0.32473 0.32569 0.32589 0.32655 0.32669 0.32671 0.32685 0.32729 0.32779 0.32797 0.32812 0.32815 0.32818 0.32825 0.32919 0.32927 0.32935 0.32985 0.33683 0.34037 0.34122 0.34140 0.34143 0.34146 0.34156 0.34742 0.36647 0.42892 0.44479 0.82575 0.94973 RFO step: Lambda=-2.13891029D-07. 1 2 3 0.00186569 0.00000323 0.00000000 0.00000474 0.00000467 0.00000467 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 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 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0.00002 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00004 0.00036 0.00034 0.00039 0.00034 0.00032 0.00038 0.00033 0.00031 0.00036 -0.00030 -0.00029 -0.00034 -0.00027 -0.00026 -0.00031 -0.00028 -0.00027 -0.00032 0.00020 0.00016 0.00016 0.00023 0.00019 0.00019 0.00016 0.00012 0.00012 -0.00015 -0.00016 -0.00019 -0.00018 -0.00018 -0.00022 -0.00011 -0.00011 -0.00015 2.40365 2.40365 2.79148 2.79158 2.64128 2.79158 2.79148 2.64128 2.92363 2.09673 2.07890 2.92363 2.08339 2.09653 2.09653 2.08339 2.07890 2.09673 2.90448 2.90448 2.91348 2.09673 2.09744 2.91348 2.09673 2.09744 2.91815 2.09064 2.09024 2.91815 2.09024 2.09064 2.92150 2.09936 2.09943 2.92150 2.09943 2.09936 2.91729 2.09564 2.09562 2.91729 2.09564 2.09562 2.09122 2.08916 2.09122 2.09122 2.08916 2.09122 1.99209 2.20500 2.08608 1.99209 2.08608 2.20500 1.92576 1.91128 1.92650 1.90086 1.91077 1.88808 1.92926 1.87541 1.90906 1.93848 1.90830 1.90279 1.92926 1.90906 1.87541 1.90830 1.93848 1.90279 1.92576 1.92650 1.91128 1.91078 1.90086 1.88808 2.10801 2.12626 2.04890 2.10801 2.12626 2.04890 1.95930 1.91161 1.91247 1.91317 1.91127 1.85298 1.95930 1.91161 1.91247 1.91317 1.91127 1.85298 1.96131 1.90492 1.90566 1.92080 1.92253 1.84488 1.96131 1.90566 1.90492 1.92253 1.92080 1.84488 1.96973 1.91572 1.91443 1.90325 1.90284 1.85423 1.96973 1.91443 1.91572 1.90284 1.90325 1.85423 1.97271 1.90434 1.90389 1.91255 1.91303 1.85349 1.97271 1.90434 1.90389 1.91255 1.91303 1.85349 1.93808 1.94567 1.93766 1.88074 1.87795 1.88091 1.93766 1.94567 1.93808 1.88091 1.87795 1.88074 -0.95682 1.13529 -3.07106 2.19034 -2.00074 0.07609 0.95867 3.07652 -1.14342 -2.18807 -0.07022 1.99302 -3.12017 0.02654 0.02726 -3.10922 -0.95867 1.14342 -3.07652 2.18806 -1.99303 0.07022 0.95682 3.07106 -1.13530 -2.19033 -0.07609 2.00074 -0.02726 3.10920 3.12016 -0.02657 0.92152 -1.18103 3.00159 -1.17687 3.00376 0.90320 3.04511 0.94255 -1.15801 -0.92152 -3.04511 1.17687 -3.00159 1.15801 -0.90320 1.18103 -0.94255 -3.00376 -0.04787 -2.17735 2.07978 3.08855 0.95907 -1.06699 0.04786 2.17734 -2.07979 -3.08854 -0.95906 1.06700 -3.12941 -0.99360 1.01523 -1.00083 1.13499 -3.13937 1.02544 -3.12193 -1.11311 3.12941 -1.01523 0.99359 1.00082 3.13937 -1.13500 -1.02544 1.11310 3.12193 3.13847 -1.01792 1.01312 1.01166 3.13846 -1.11369 -1.01573 1.11107 -3.14107 -3.13847 -1.01312 1.01792 1.01573 3.14107 -1.11107 -1.01166 1.11369 -3.13846 -3.13662 1.01401 -1.00377 1.01275 -1.11980 -3.13759 -1.00475 -3.13730 1.12810 3.13661 -1.01402 1.00377 1.00474 3.13730 -1.12810 -1.01276 1.11979 3.13758 1.04688 -3.13893 -1.04162 -3.10836 -1.01098 1.08632 -1.08084 1.01654 3.11385 1.04162 3.13893 -1.04688 -1.08632 1.01098 3.10836 -3.11385 -1.01654 1.08084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.007803 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.384908e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 5 6 9 7 8 10 7 21 22 8 23 24 25 26 27 28 11 12 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 20 43 44 45 46 47 48 49 50 1.272 1.272 1.4772 1.4772 1.3977 1.4772 1.4772 1.3977 1.5471 1.1095 1.1001 1.5471 1.1024 1.1095 1.1095 1.1024 1.1001 1.1095 1.537 1.537 1.5417 1.1095 1.1099 1.5417 1.1095 1.1099 1.5442 1.1063 1.1061 1.5442 1.1061 1.1063 1.546 1.1109 1.111 1.546 1.111 1.1109 1.5438 1.109 1.1089 1.5438 1.109 1.1089 1.1066 1.1055 1.1066 1.1066 1.1055 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 1 1 3 2 2 4 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 14 14 14 18 18 39 15 15 15 19 19 41 16 16 16 20 20 43 17 17 17 45 45 46 18 18 18 48 48 49 3 3 3 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 3 11 11 4 12 12 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.1474 126.326 119.5244 114.1466 119.5241 126.3271 110.3326 109.513 110.3771 108.9277 109.4641 108.1822 110.5361 107.4598 109.3818 111.0843 109.3314 109.0057 110.5353 109.3824 107.4597 109.3311 111.0842 109.0065 110.3312 110.3774 109.514 109.4652 108.9271 108.1819 120.7866 121.8345 117.3784 120.7861 121.8337 117.3791 112.2635 109.5172 109.5628 109.6231 109.5169 106.1726 112.2627 109.5201 109.5603 109.6229 109.5174 106.1729 112.3687 109.146 109.1874 110.0568 110.1495 105.7082 112.3695 109.1872 109.1456 110.1501 110.0561 105.7081 112.8598 109.7609 109.6896 109.0476 109.0233 106.2397 112.8595 109.6896 109.7612 109.0231 109.0477 106.2397 113.0261 109.1096 109.0839 109.5817 109.6086 106.2002 113.0264 109.1096 109.0837 109.582 109.6082 106.2002 111.0447 111.4764 111.0171 107.7612 107.5977 107.7709 111.0174 111.4764 111.0447 107.7709 107.5976 107.761 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 1 11 1 11 5 25 26 5 25 26 6 27 28 6 27 28 2 12 2 12 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -54.8215 65.0676 -175.9341 125.7177 -114.3932 4.6051 54.9301 176.2979 -65.5021 -125.5691 -4.2013 113.9987 -178.9028 1.3129 1.6627 -178.1216 -54.9339 65.4978 -176.301 125.5765 -113.9919 4.2093 54.8265 175.9397 -65.0616 -125.7247 -4.6115 114.3871 -1.5809 178.0522 178.9971 -1.3697 52.7945 -67.6678 171.9908 -67.4473 172.0905 51.7491 174.4494 53.9872 -66.3542 -52.7956 -174.4508 67.446 -171.9928 66.3521 -51.7511 67.6666 -53.9886 -172.0918 -2.6839 -124.6971 119.2262 177.098 55.0847 -60.9919 2.618 124.6324 -119.2904 -177.0111 -54.9967 61.0805 -179.3165 -56.9423 58.1618 -57.3636 65.0107 -179.8852 58.7472 -178.8786 -63.7745 179.3126 -58.1645 56.9391 57.3567 179.8796 -65.0168 -58.7545 63.7684 178.8719 179.825 -58.3188 58.0511 57.9674 179.8236 -63.8065 -58.1985 63.6578 -179.9723 -179.8235 -58.0501 58.3201 58.1991 179.9725 -63.6573 -57.9665 63.8069 -179.8229 -179.7357 58.0792 -57.5346 58.0069 -64.1782 -179.792 -57.5867 -179.7718 64.6144 179.7317 -58.0826 57.5311 57.583 179.7687 -64.6176 -58.0107 64.1751 179.7887 59.9703 -179.8566 -59.6897 -178.1093 -57.9362 62.2307 -61.9366 58.2365 178.4034 59.6895 179.8564 -59.9706 -62.2314 57.9356 178.1086 -178.404 -58.2371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:50O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.595678 0.000000 2.271254 4.562235 0.000000 4.562339 2.271270 2.905721 0.000000 3.623565 3.587946 1.484988 2.503764 0.000000 2.709533 4.320994 1.489765 2.502739 2.475049 0.000000 4.321092 2.709516 2.502718 1.489769 1.545294 2.919400 0.000000 3.588054 3.623537 2.503748 1.484990 2.916292 1.545296 2.475059 0.000000 1.220930 5.825532 1.417158 3.986193 2.552286 2.482836 3.431243 3.378565 0.000000 5.825585 1.220927 3.986150 1.417176 3.378525 3.431205 2.482832 2.552272 5.229974 0.000000 2.415580 6.471268 2.504207 4.889976 2.976159 3.861112 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4.786857 5.152027 5.903521 6.005121 7.174708 7.471497 8.376979 8.485197 9.668621 0.000000 3.954648 4.657655 2.126995 3.429271 1.100128 3.424595 2.176727 3.907798 2.691303 4.497461 2.494361 5.842033 4.014520 7.018743 4.655619 8.357256 6.181513 9.579218 7.101903 10.909419 1.789732 0.000000 2.259826 5.670344 2.091601 3.440249 3.401653 1.102444 3.895725 2.199117 2.503567 4.596586 4.035442 4.898275 4.910049 6.418596 6.383033 7.120674 7.437243 8.636546 8.865149 9.528507 3.769347 4.208867 0.000000 3.485309 4.605741 2.121532 2.793930 2.782697 1.109477 3.355305 2.181958 3.167352 3.668982 4.461262 4.058974 5.636688 5.444213 6.944871 6.270880 8.175092 7.693051 9.483336 8.692860 2.624456 3.785417 1.800828 0.000000 4.604885 3.484775 2.793961 2.121537 2.181953 3.355289 1.109476 2.782653 3.668924 3.167310 4.058069 4.460872 5.442724 5.635921 6.268984 6.944002 7.690922 8.174017 8.690509 9.482221 3.089772 2.469367 4.136426 4.055859 0.000000 5.669979 2.259821 3.440264 2.091597 2.199116 3.895727 1.102445 3.401643 4.596559 2.503561 4.897854 4.035440 6.417937 4.909982 7.119775 6.382979 8.635550 7.437137 9.527358 8.865060 2.475787 2.572074 4.925060 4.136446 1.800837 0.000000 4.657259 3.954728 3.429292 2.126998 3.907821 2.176741 3.424589 1.100128 4.497439 2.691332 5.841727 2.494503 7.018254 4.014678 8.356630 4.655837 9.578511 6.181723 10.908622 7.102150 4.148314 4.940049 2.572077 2.469398 3.785366 4.208871 0.000000 3.846082 4.305897 2.789824 2.123246 3.355176 2.176755 2.781145 1.109542 3.603160 3.239491 4.786068 3.666795 5.902183 5.151342 7.173094 6.004314 8.375107 7.470543 9.666592 8.484197 4.051970 4.148225 2.475791 3.089772 2.624366 3.769302 1.789728 0.000000 3.193330 6.793139 2.766456 5.257204 2.871815 4.166713 4.255826 5.219329 2.175563 6.461032 1.109537 7.624375 2.181020 8.923962 2.789575 10.136819 4.233558 11.448656 5.252379 12.684278 3.265982 2.250620 4.494949 4.502366 4.377606 4.809692 6.192446 5.362065 0.000000 3.165352 6.563230 2.808058 4.915712 2.936564 4.213756 3.804677 4.860351 2.176431 6.204725 1.109912 7.408245 2.179929 8.739910 2.799010 9.971987 4.241006 11.302165 5.266051 12.548746 3.809486 2.247383 4.497839 4.914161 3.470373 4.457004 5.926082 4.654453 1.774541 0.000000 6.791858 3.193028 5.256641 2.765924 5.218870 4.255419 4.166025 2.871082 6.460276 2.175602 7.623134 1.109541 8.922319 2.181020 10.134899 2.789533 11.446508 4.233522 12.681943 5.252319 5.362029 6.191858 4.809187 4.377658 4.501263 4.494468 2.250178 3.264771 7.900000 7.484230 0.000000 6.564614 3.165660 4.917141 2.808654 4.861636 3.806171 4.214476 2.937456 6.206157 2.176395 7.409566 1.109908 8.741309 2.179932 9.973302 2.799088 11.303557 4.241069 12.550068 5.266168 4.655985 5.927297 4.458435 3.472189 4.914628 4.498363 2.248154 3.810026 7.486684 7.480116 1.774545 0.000000 2.726928 8.829115 4.080712 6.905374 4.917812 5.109852 6.197410 6.352067 2.770978 8.236787 2.172447 9.148121 1.106299 10.593195 2.186389 11.610465 2.812581 13.043419 4.252504 14.122391 5.386022 4.565158 4.856765 5.565606 6.124021 6.985303 7.184415 6.281251 2.539114 3.090322 9.219754 8.871282 0.000000 2.711525 8.656025 4.115469 6.655493 4.956755 5.158078 5.899898 6.071264 2.781169 8.042629 2.172840 8.976448 1.106108 10.445036 2.187434 11.474969 2.815750 12.922142 4.257906 14.009226 5.730662 4.560915 4.873063 5.910764 5.517114 6.747737 6.967810 5.702537 3.091229 2.529860 8.876166 8.873591 1.763511 0.000000 8.657263 2.711883 6.656887 4.115831 6.072679 5.901294 5.158574 4.957230 8.043973 2.781172 8.977702 2.172838 10.446321 1.106108 11.476175 2.187441 12.923392 2.815758 14.010406 4.257936 5.704645 6.969127 6.749020 5.519193 5.910637 4.873504 4.561340 5.730522 8.878912 8.873225 3.091229 2.529822 10.692561 10.692183 0.000000 8.828287 2.726395 6.905208 4.080224 6.351958 6.197514 5.109081 4.917305 8.236372 2.770929 9.147170 2.172441 10.591857 1.106299 11.608767 2.186380 13.041493 2.812557 14.120204 4.252462 6.281895 7.184069 6.985276 6.124877 5.564057 4.856126 4.564998 5.384735 9.220315 8.868753 2.539148 3.090318 10.977360 10.689922 1.763509 0.000000 4.796715 9.027963 5.232702 7.489001 5.394490 6.612624 6.318341 7.386658 4.235025 8.758820 2.800500 9.984411 2.186060 11.303815 1.110944 12.548232 2.178388 13.870711 2.802262 15.125043 6.099686 4.533871 6.696659 7.254182 5.914922 6.831332 8.427929 7.098349 3.117384 2.576408 10.042690 10.036847 3.103637 2.549867 11.404209 11.400975 0.000000 4.803144 9.191434 5.201696 7.709872 5.354664 6.571331 6.595413 7.617382 4.225300 8.934940 2.797281 10.136373 2.185163 11.437981 1.110974 12.669307 2.178095 13.980667 2.798584 15.226788 5.770648 4.534473 6.681624 6.970037 6.485499 7.064127 8.605721 7.571394 2.562766 3.129682 10.346239 10.030950 2.548530 3.103677 11.400565 11.669090 1.777295 0.000000 9.190899 4.802842 7.709992 5.201352 7.617548 6.595819 6.570765 5.354268 8.934810 4.225280 10.135752 2.797287 11.437000 2.185162 12.668003 1.110974 13.979143 2.178092 15.225028 2.798558 7.572364 8.605646 7.064393 6.486799 6.968647 6.681190 4.534401 5.769325 10.347162 10.028731 2.562715 3.129782 11.669554 11.398156 3.103682 2.548522 12.594534 12.838757 0.000000 9.029460 4.796941 7.490557 5.233057 7.388125 6.320004 6.613078 5.395030 8.760356 4.235062 9.985827 2.800528 11.305313 2.186063 12.549641 1.110945 13.872205 2.178391 15.126463 2.802301 7.100544 8.429278 6.832939 5.917437 7.253966 6.697042 4.534416 6.099472 10.045600 10.036586 3.117331 2.576515 11.403975 11.404324 2.549877 3.103633 12.601409 12.597197 1.777296 0.000000 5.195342 10.956115 6.564240 9.104509 7.189728 7.698391 8.179121 8.630532 5.250943 10.468766 4.235358 11.493851 2.800148 12.931749 2.177724 14.016645 1.108961 15.441147 2.181887 16.564313 7.886647 6.551934 7.419845 8.373843 7.746173 8.886691 9.548459 8.240667 4.768294 4.430013 11.417011 11.413659 3.130884 2.585835 13.129794 13.127207 2.530295 3.092002 13.954665 13.961173 0.000000 5.195617 11.088624 6.535793 9.283433 7.157435 7.658491 8.392160 8.824228 5.238758 10.613234 4.230281 11.622181 2.795450 13.045596 2.177378 14.121084 1.108945 15.536217 2.182222 16.653120 7.633125 6.550684 7.401018 8.125004 8.186961 9.064761 9.700890 8.646432 4.424367 4.770473 11.680428 11.404465 2.577181 3.127539 13.123578 13.357243 3.091949 2.532541 14.170953 13.953247 1.773628 0.000000 10.957480 5.195513 9.106008 6.564472 8.632019 8.180701 7.698684 7.190087 10.470207 5.250966 11.495174 4.235381 12.933119 2.800168 14.017919 2.177723 15.442482 1.108962 16.565566 2.181891 8.243107 9.549810 8.888174 7.748741 8.373262 7.420118 6.552346 7.886115 11.420056 11.413107 4.768280 4.430058 13.130224 13.129620 2.585871 3.130901 13.960851 13.957399 3.091999 2.530276 15.615021 15.608609 0.000000 11.088282 5.195221 9.283705 6.535417 8.824542 8.392735 7.657845 7.157060 10.613240 5.238674 11.621683 4.230250 13.044753 2.795412 14.119878 2.177375 15.534794 1.108945 16.651418 2.182216 8.647745 9.700921 9.065189 8.188573 8.123346 7.400480 6.550648 7.631716 11.681666 11.402138 4.424334 4.770497 13.358014 13.121174 3.127500 2.577119 13.950468 14.171225 2.532556 3.091949 15.605836 15.799792 1.773628 0.000000 7.051442 11.713131 7.771574 10.269844 7.941812 9.113543 9.110022 10.148486 6.691344 11.501284 5.300866 12.721611 4.281286 14.022854 2.846381 15.264719 2.198830 16.575158 1.106625 17.827802 8.362787 7.066990 9.115757 9.538131 8.890139 9.529757 11.137537 10.002859 5.177396 5.490978 12.890631 12.634819 4.477917 4.822643 13.990066 14.211659 3.169007 2.614646 15.406443 15.204632 3.108800 2.548392 16.555341 16.736283 0.000000 7.431586 12.751627 8.559321 11.113971 8.948493 9.808554 10.037759 10.812205 7.326871 12.421178 6.079949 13.560432 4.772596 14.936565 3.539697 16.108699 2.203444 17.481930 1.105524 18.674380 9.497508 8.147784 9.637735 10.351467 9.683635 10.580290 11.769268 10.521688 6.242711 6.253953 13.598249 13.475669 4.938405 4.943049 15.015239 15.117559 3.817279 3.815705 16.141215 16.048718 2.528271 2.530569 17.557239 17.637820 1.786953 0.000000 7.049248 11.582711 7.792459 10.103568 7.967265 9.144405 8.908777 9.976175 6.698186 11.363314 5.301727 12.600062 4.282116 13.912474 2.843772 15.163905 2.198483 16.481718 1.106628 17.740736 8.592529 7.064018 9.128725 9.749463 8.479135 9.355048 11.001079 9.648786 5.472687 5.192103 12.647357 12.639769 4.818660 4.486259 13.992007 13.990227 2.615715 3.159760 15.202926 15.208538 2.549504 3.108848 16.557567 16.548160 1.785981 1.787066 0.000000 11.584260 7.049398 10.105179 7.792707 9.977713 8.910514 9.144702 7.967663 11.364893 6.698236 12.601511 5.301773 13.914010 4.282143 15.165343 2.843780 16.483250 2.198486 17.742186 1.106628 9.651290 11.002471 9.356733 8.481942 9.748859 9.128996 7.064487 8.591961 12.650522 12.639314 5.472630 5.192256 13.993514 13.991931 4.486330 4.818648 15.208320 15.205858 3.159718 2.615760 16.557690 16.551230 2.549517 3.108847 17.815388 18.662445 17.818004 0.000000 12.752364 7.431483 11.115036 8.559270 10.813256 10.039043 9.808393 8.948520 12.422090 7.326853 13.561039 6.079958 14.937055 4.772591 16.108962 3.539700 17.482135 2.203442 18.674402 1.105524 10.523823 11.770095 10.581469 9.686070 10.350255 9.637616 8.148022 9.496443 13.600690 13.474298 6.242657 6.254055 15.119852 15.014027 4.943072 4.938360 16.047243 16.143082 3.815686 3.817307 17.555945 17.639628 2.528271 2.530565 18.743885 19.632200 18.660934 1.787065 0.000000 11.713055 7.051162 10.270338 7.771304 10.148995 9.110829 9.113041 7.941546 11.501530 6.691306 12.721384 5.300867 14.022317 4.281270 15.263844 2.846390 16.574085 2.198830 17.826469 1.106626 10.004389 11.137768 9.530434 8.892061 9.536599 9.115357 7.067044 8.361415 12.892149 12.632749 5.177322 5.491110 14.212820 13.987883 4.822655 4.477848 15.202138 15.407092 2.614623 3.169068 16.552830 16.736715 3.108803 2.548381 17.988216 18.742453 17.812626 1.785981 1.786951 0.000000 1.3745649 0.0743434 0.0714250 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= 230 230 232 232 234 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 16290 NPrTT= 80710 LenC2= 12123 LenP2D= 37244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.08D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 229 230 231 232 233 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -885.941682372278 -885.886543258605 0.055139113672 -886.294527682290 -0.407984423685 -886.169635860323 0.124891821967 -886.426288080352 -0.256652220029 -886.486042171366 -0.059754091014 -886.486446211485 -0.000404040118 -886.486600869557 -0.000154658072 -886.486605727387 -0.000004857830 -886.486825007898 -0.000219280511 -886.486827709850 -0.000002701952 -886.486827355089 0.000000354761 -886.486827780251 -0.000000425161 -886.486827809260 -0.000000029009 -886.486827809912 -0.000000000652 -886.486827809951 -0.000000000039 -886.486827809992 -0.000000000042 -886.486827810 17 8.824375876598e+02 -5.147153225647e+03 1.836399282157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16168485e-04 7.45518924e-05 1.27924592e-04 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 7 7 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 1 -0.017480766 -0.064649849 0.023637359 0.017478321 0.064649732 -0.023646036 0.001727324 0.005645693 0.010598720 -0.001721578 -0.005643321 -0.010610469 -0.000333007 0.000399659 -0.011644559 -0.004178838 -0.009427792 -0.007222609 0.004177934 0.009429670 0.007224954 0.000333395 -0.000402798 0.011648468 0.027931433 0.048871092 -0.026961258 -0.027934946 -0.048870135 0.026975868 -0.004885639 0.004016594 -0.000301890 0.004891325 -0.004017626 0.000300435 0.001761563 -0.001163654 0.000513157 -0.001759627 0.001167355 -0.000495798 -0.000334269 -0.004702520 0.000944046 0.000334152 0.004703019 -0.000948295 -0.000759440 -0.000204185 0.000089232 0.000758278 0.000201957 -0.000088944 -0.006268614 -0.001402319 0.001198377 0.006268847 0.001400380 -0.001204916 -0.000752398 0.000495426 0.005798458 0.001925455 -0.004257298 0.002038231 0.000245268 0.010383025 -0.000066409 0.000906243 0.001953797 0.002793337 -0.000906264 -0.001952342 -0.002794287 -0.000246045 -0.010384045 0.000068126 -0.001928408 0.004258740 -0.002032736 0.000752268 -0.000497061 -0.005798171 0.001129305 -0.000124525 0.001128144 -0.000658508 0.000217029 0.000196865 -0.001130217 0.000121755 -0.001130750 0.000657934 -0.000213787 -0.000198578 0.000179366 0.002166398 0.000086239 -0.000042766 0.001904107 -0.001152786 0.000044485 -0.001902822 0.001148837 -0.000180743 -0.002169405 -0.000089358 0.000133492 0.001050803 0.002304027 -0.000598849 0.000005704 -0.002360492 0.000599456 -0.000003088 0.002357253 -0.000136248 -0.001055291 -0.002305543 0.001115562 0.000358852 0.000749073 0.000843449 -0.000010157 -0.001068169 -0.001117371 -0.000361282 -0.000747578 -0.000840015 0.000013552 0.001067651 0.000201018 0.002356644 -0.006512738 -0.006292827 -0.002130846 0.001410426 0.001826738 0.004917630 0.004556085 -0.001831375 -0.004923693 -0.004547208 0.006290989 0.002128371 -0.001419699 -0.000194838 -0.002347145 0.006515909 0.064649849 0.011457211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.501418405183 -886.501464188021 -0.000045782839 -886.502060107245 -0.000595919223 -886.502054162234 0.000005945011 -886.502062465939 -0.000008303705 -886.502062532766 -0.000000066827 -886.502062588985 -0.000000056220 -886.502062591055 -0.000000002070 -886.502062591729 -0.000000000674 -886.502062591777 -0.000000000048 -886.502062591851 -0.000000000074 -886.502062592 11 8.819107268226e+02 -5.090347541702e+03 1.808245382455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728618 -18.728617 -14.035308 -14.035305 -9.998181 -9.998181 -9.949449 -9.949444 -9.939725 -9.939719 -9.909385 -9.909382 -9.887958 -9.887956 -9.887402 -9.887400 -9.887139 -9.887138 -9.878827 -9.878826 -0.945751 -0.942122 -0.877521 -0.840383 -0.729390 -0.728229 -0.718572 -0.696303 -0.686071 -0.668994 -0.628066 -0.625458 -0.600464 -0.584345 -0.549883 -0.538658 -0.520088 -0.512457 -0.509814 -0.472946 -0.451306 -0.448447 -0.434571 -0.433401 -0.431188 -0.426154 -0.413200 -0.411531 -0.394113 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15.958324 15.958324 15.957465 15.957764 15.957169 15.957361 15.955997 15.956283 15.958512 15.958512 15.957580 15.957584 15.958811 15.958813 15.957709 15.957709 2.334790 2.441233 2.017714 2.175714 1.366035 1.376661 1.452389 1.498266 1.430580 1.569990 1.503178 1.436696 1.545413 1.578318 1.438350 1.427623 1.365001 1.197114 1.237358 1.437938 1.347432 1.266292 1.196628 1.182342 1.064413 0.995947 1.046119 1.435768 0.951812 0.984949 1.207752 1.331199 1.237160 1.297834 1.447719 1.276804 1.141242 1.090498 1.737835 1.371147 1.311355 1.518970 1.396532 1.308294 1.481086 1.465421 1.124811 1.155261 1.248695 1.257255 1.417779 1.417564 1.024198 1.023657 2.016365 2.327751 2.375264 1.991990 2.087644 2.088448 1.412244 0.935882 1.662627 1.172067 1.045020 1.108007 1.094935 1.051259 1.273802 1.346142 1.487803 1.103707 1.251538 1.008889 1.179291 1.205826 1.121616 1.134086 1.243459 1.265437 1.209189 1.157913 1.211056 1.453991 1.242424 1.461105 1.236905 1.236633 0.855231 0.863893 1.084815 1.384488 1.417003 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2.613534 2.632648 2.664473 2.764830 2.869442 2.763448 2.699605 2.913434 2.876300 3.449933 3.293465 2.945307 2.931114 3.450415 5.172090 5.168319 57.407641 57.407921 57.408253 57.412525 57.413451 57.412845 57.407046 57.409202 57.378093 57.394087 57.393848 57.388816 57.379390 57.379041 57.374438 57.375245 80.072229 80.073234 105.845622 105.844879 8.819107268226D+02 PT4980.500S 2017-11-15T13:11:43.000+01:00 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 N N 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 H -0.235620 -0.235604 -0.133550 -0.133524 -0.411725 -0.404145 -0.404179 -0.411807 0.240990 0.240975 -0.535771 -0.535780 -0.378492 -0.378448 -0.345312 -0.345316 -0.357455 -0.357454 -0.709289 -0.709291 0.242990 0.233230 0.260250 0.223654 0.223666 0.260245 0.233249 0.242995 0.237632 0.224834 0.237672 0.224808 0.216509 0.216724 0.216661 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1.22149 1.24487 1.28484 1.28672 1.36382 1.36441 1.40406 1.45267 1.49211 1.51315 1.55074 1.68099 1.68789 22.42157 22.42529 22.49020 22.53342 22.53479 22.54953 22.59055 22.59409 22.60086 22.63802 22.64159 22.65130 22.67313 22.67610 22.68727 22.68881 31.49121 31.52104 41.55801 41.56262 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 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0.51093 0.28038 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 N N 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 H -0.284278 -0.284287 -0.137285 -0.137278 -0.383400 -0.377879 -0.377879 -0.383353 0.242133 0.242119 -0.531748 -0.531762 -0.371049 -0.371053 -0.339157 -0.339161 -0.355661 -0.355657 -0.695922 -0.695924 0.232239 0.237735 0.267714 0.219336 0.219349 0.267724 0.237723 0.232240 0.228768 0.225604 0.228808 0.225573 0.214871 0.216503 0.216501 0.214877 0.180457 0.180635 0.180634 0.180459 0.197964 0.197984 0.197963 0.197985 0.208693 0.217207 0.208519 0.208519 0.217207 0.208693 0.00000 -6.60508332e-05 -1.05396268e-04 -5.05652474e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0003 -0.0013 0.0013 -128.5209 -138.3823 -121.6011 -20.8900 2.7197 1.4693 0.9805 -8.8809 7.9003 -20.8900 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0.000000352 0.000006761 -0.000001709 -0.000003917 -0.000003394 -0.000000358 -0.000008086 0.000004694 0.000001957 -0.000006681 -0.000001687 -0.000000036 0.000005553 0.000003506 -0.000000136 0.000008100 -0.000004372 -0.000002098 0.000002919 0.000003794 0.000000052 252.18339999999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:50O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205871 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:50O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12370.inp" -scrdir="/scratch/" chk=000205871-Freq.chk nprocshared=4 mem=3GB #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 000205871 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 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 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| 0.000211 0.000036 0.029924 0.010378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.812266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.6893917960 260 600 260 78 78 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:50O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089348 0.000000 2.321943 4.880796 0.000000 4.880365 2.321937 2.857287 0.000000 3.709384 3.956148 1.477197 2.485782 0.000000 2.783611 4.652651 1.477215 2.482698 2.479846 0.000000 4.652186 2.783573 2.482719 1.477211 1.547118 2.920259 0.000000 3.955632 3.709397 2.485797 1.477196 2.925480 1.547119 2.479830 0.000000 1.271951 6.227495 1.397719 4.170908 2.565523 2.484101 3.655311 3.600744 0.000000 6.227186 1.271951 4.170945 1.397720 3.600779 3.655343 2.484095 2.565535 5.525976 0.000000 2.458208 6.872720 2.508387 5.092705 2.984874 3.878807 4.167071 4.849258 1.537038 6.407142 0.000000 6.872734 2.458197 5.093114 2.508397 4.849670 4.167576 3.878790 2.984925 6.407449 1.537037 7.503027 0.000000 2.814028 8.389474 3.840892 6.519197 4.514810 5.038036 5.661498 6.088183 2.556344 7.867897 1.541703 8.885023 0.000000 8.389697 2.813961 6.519827 3.840852 6.088836 5.662275 5.037933 4.514820 7.868383 2.556331 8.885193 1.541701 10.312544 0.000000 4.350823 9.247064 5.068124 7.596203 5.413234 6.393038 6.534466 7.367642 3.934251 8.893602 2.563888 10.044043 1.544223 11.406116 0.000000 9.247505 4.350764 7.597021 5.068106 7.368454 6.535476 6.392950 5.413279 8.894274 3.934249 10.044403 2.563898 11.406328 1.544222 12.594621 0.000000 5.244465 10.741727 6.390486 9.000049 6.888238 7.611823 8.005082 8.636458 5.131101 10.329440 3.947825 11.415882 2.574811 12.818183 1.546007 13.952995 0.000000 10.742269 5.244369 9.000960 6.390434 8.637373 8.006195 7.611675 6.888253 10.330194 5.131082 11.416322 3.947828 12.818481 2.574806 13.953069 1.546007 15.346986 0.000000 6.719353 11.713904 7.643659 10.143459 7.939350 8.948803 9.023094 9.923658 6.474240 11.427416 5.140797 12.607776 3.955741 13.955768 2.576923 15.162835 1.543786 16.511276 0.000000 11.714603 6.719269 10.144490 7.643628 9.924671 9.024344 8.948673 7.939395 11.428299 6.474233 12.608352 5.140812 13.956224 3.955740 15.163069 2.576928 16.511451 1.543786 17.733776 0.000000 4.306295 3.847082 2.123234 2.789827 1.109542 2.781196 2.176762 3.355222 3.239504 3.603250 3.667159 4.786857 5.152027 5.903521 6.005121 7.174709 7.471497 8.376980 8.485197 9.668620 0.000000 3.954649 4.657656 2.126995 3.429271 1.100128 3.424595 2.176727 3.907798 2.691303 4.497461 2.494361 5.842033 4.014520 7.018743 4.655619 8.357256 6.181514 9.579218 7.101903 10.909419 1.789732 0.000000 2.259826 5.670343 2.091601 3.440249 3.401653 1.102444 3.895724 2.199116 2.503568 4.596585 4.035442 4.898274 4.910049 6.418596 6.383033 7.120674 7.437243 8.636546 8.865149 9.528506 3.769346 4.208867 0.000000 3.485309 4.605740 2.121532 2.793930 2.782696 1.109476 3.355304 2.181958 3.167352 3.668981 4.461261 4.058974 5.636688 5.444213 6.944870 6.270880 8.175092 7.693052 9.483335 8.692860 2.624456 3.785417 1.800827 0.000000 4.604885 3.484775 2.793961 2.121537 2.181954 3.355289 1.109477 2.782653 3.668924 3.167311 4.058068 4.460872 5.442724 5.635921 6.268985 6.944003 7.690922 8.174018 8.690509 9.482220 3.089773 2.469367 4.136426 4.055859 0.000000 5.669979 2.259822 3.440263 2.091596 2.199115 3.895726 1.102445 3.401643 4.596558 2.503562 4.897853 4.035440 6.417936 4.909981 7.119775 6.382979 8.635550 7.437137 9.527357 8.865060 2.475787 2.572074 4.925059 4.136446 1.800837 0.000000 4.657260 3.954728 3.429293 2.126998 3.907822 2.176741 3.424588 1.100128 4.497440 2.691332 5.841727 2.494503 7.018255 4.014677 8.356630 4.655837 9.578512 6.181723 10.908622 7.102149 4.148314 4.940049 2.572077 2.469398 3.785367 4.208870 0.000000 3.846083 4.305896 2.789824 2.123246 3.355176 2.176755 2.781145 1.109542 3.603161 3.239491 4.786068 3.666795 5.902183 5.151342 7.173094 6.004314 8.375107 7.470543 9.666592 8.484197 4.051970 4.148225 2.475791 3.089772 2.624366 3.769301 1.789728 0.000000 3.193329 6.793139 2.766456 5.257204 2.871815 4.166713 4.255826 5.219329 2.175562 6.461032 1.109537 7.624375 2.181020 8.923962 2.789575 10.136819 4.233558 11.448657 5.252378 12.684277 3.265982 2.250620 4.494948 4.502365 4.377606 4.809691 6.192446 5.362065 0.000000 3.165351 6.563230 2.808057 4.915712 2.936564 4.213756 3.804677 4.860351 2.176430 6.204725 1.109911 7.408245 2.179928 8.739910 2.799010 9.971987 4.241006 11.302165 5.266051 12.548745 3.809485 2.247383 4.497838 4.914160 3.470373 4.457003 5.926082 4.654453 1.774541 0.000000 6.791858 3.193027 5.256641 2.765924 5.218870 4.255419 4.166025 2.871082 6.460276 2.175602 7.623134 1.109541 8.922318 2.181019 10.134899 2.789533 11.446508 4.233523 12.681942 5.252319 5.362029 6.191858 4.809186 4.377658 4.501262 4.494468 2.250177 3.264770 7.900000 7.484229 0.000000 6.564613 3.165659 4.917141 2.808654 4.861635 3.806171 4.214475 2.937455 6.206157 2.176394 7.409565 1.109908 8.741309 2.179932 9.973302 2.799089 11.303557 4.241070 12.550067 5.266168 4.655984 5.927296 4.458434 3.472189 4.914628 4.498363 2.248154 3.810025 7.486684 7.480115 1.774545 0.000000 2.726927 8.829115 4.080712 6.905374 4.917812 5.109851 6.197410 6.352066 2.770978 8.236787 2.172447 9.148121 1.106299 10.593194 2.186389 11.610464 2.812582 13.043419 4.252504 14.122390 5.386021 4.565158 4.856764 5.565605 6.124021 6.985302 7.184415 6.281250 2.539114 3.090321 9.219753 8.871281 0.000000 2.711525 8.656025 4.115469 6.655494 4.956756 5.158078 5.899898 6.071264 2.781168 8.042629 2.172841 8.976448 1.106108 10.445036 2.187434 11.474969 2.815750 12.922142 4.257906 14.009225 5.730661 4.560916 4.873062 5.910763 5.517114 6.747737 6.967811 5.702537 3.091229 2.529860 8.876165 8.873591 1.763511 0.000000 8.657263 2.711883 6.656887 4.115831 6.072679 5.901294 5.158574 4.957231 8.043974 2.781172 8.977702 2.172838 10.446321 1.106108 11.476175 2.187440 12.923393 2.815758 14.010406 4.257935 5.704645 6.969127 6.749020 5.519193 5.910638 4.873505 4.561340 5.730522 8.878913 8.873225 3.091229 2.529822 10.692561 10.692184 0.000000 8.828287 2.726394 6.905208 4.080224 6.351957 6.197513 5.109081 4.917305 8.236372 2.770930 9.147169 2.172441 10.591857 1.106299 11.608768 2.186379 13.041493 2.812557 14.120204 4.252462 6.281895 7.184068 6.985276 6.124876 5.564057 4.856127 4.564997 5.384735 9.220315 8.868753 2.539148 3.090318 10.977360 10.689922 1.763509 0.000000 4.796714 9.027963 5.232701 7.489000 5.394490 6.612623 6.318340 7.386657 4.235024 8.758820 2.800500 9.984411 2.186059 11.303814 1.110944 12.548231 2.178388 13.870711 2.802262 15.125042 6.099685 4.533870 6.696659 7.254181 5.914922 6.831331 8.427929 7.098348 3.117383 2.576408 10.042689 10.036846 3.103636 2.549867 11.404209 11.400974 0.000000 4.803143 9.191435 5.201696 7.709872 5.354664 6.571331 6.595413 7.617382 4.225299 8.934940 2.797281 10.136373 2.185163 11.437981 1.110974 12.669307 2.178095 13.980667 2.798584 15.226788 5.770648 4.534473 6.681624 6.970037 6.485499 7.064126 8.605721 7.571394 2.562766 3.129682 10.346239 10.030949 2.548531 3.103678 11.400565 11.669090 1.777295 0.000000 9.190899 4.802842 7.709993 5.201352 7.617548 6.595818 6.570765 5.354268 8.934811 4.225280 10.135752 2.797287 11.437000 2.185163 12.668004 1.110974 13.979143 2.178092 15.225028 2.798557 7.572364 8.605646 7.064392 6.486799 6.968647 6.681191 4.534400 5.769325 10.347162 10.028731 2.562715 3.129782 11.669554 11.398156 3.103682 2.548523 12.594534 12.838758 0.000000 9.029460 4.796940 7.490557 5.233056 7.388125 6.320003 6.613077 5.395029 8.760356 4.235061 9.985826 2.800527 11.305313 2.186063 12.549641 1.110945 13.872206 2.178391 15.126462 2.802300 7.100544 8.429278 6.832938 5.917437 7.253966 6.697042 4.534415 6.099471 10.045600 10.036585 3.117331 2.576516 11.403974 11.404324 2.549876 3.103632 12.601408 12.597197 1.777296 0.000000 5.195342 10.956116 6.564241 9.104510 7.189729 7.698392 8.179121 8.630532 5.250943 10.468766 4.235359 11.493852 2.800148 12.931749 2.177724 14.016645 1.108961 15.441147 2.181886 16.564313 7.886647 6.551935 7.419845 8.373843 7.746173 8.886691 9.548459 8.240667 4.768294 4.430014 11.417011 11.413659 3.130884 2.585836 13.129795 13.127208 2.530296 3.092002 13.954665 13.961173 0.000000 5.195617 11.088624 6.535794 9.283434 7.157435 7.658491 8.392160 8.824229 5.238758 10.613234 4.230282 11.622181 2.795450 13.045595 2.177378 14.121084 1.108945 15.536218 2.182221 16.653120 7.633125 6.550684 7.401018 8.125004 8.186961 9.064760 9.700890 8.646432 4.424367 4.770473 11.680428 11.404464 2.577182 3.127540 13.123578 13.357243 3.091949 2.532540 14.170953 13.953247 1.773628 0.000000 10.957480 5.195512 9.106008 6.564472 8.632019 8.180701 7.698684 7.190087 10.470208 5.250966 11.495173 4.235381 12.933119 2.800168 14.017920 2.177724 15.442482 1.108962 16.565566 2.181890 8.243107 9.549810 8.888174 7.748741 8.373262 7.420118 6.552346 7.886114 11.420055 11.413106 4.768280 4.430059 13.130224 13.129620 2.585870 3.130900 13.960850 13.957399 3.092000 2.530276 15.615021 15.608609 0.000000 11.088282 5.195221 9.283705 6.535417 8.824542 8.392735 7.657845 7.157060 10.613241 5.238675 11.621683 4.230250 13.044753 2.795413 14.119879 2.177375 15.534794 1.108945 16.651418 2.182216 8.647745 9.700921 9.065189 8.188573 8.123346 7.400481 6.550647 7.631716 11.681666 11.402138 4.424334 4.770497 13.358014 13.121174 3.127499 2.577119 13.950468 14.171225 2.532556 3.091949 15.605837 15.799792 1.773629 0.000000 7.051442 11.713131 7.771574 10.269844 7.941812 9.113543 9.110022 10.148486 6.691344 11.501284 5.300866 12.721612 4.281286 14.022854 2.846380 15.264719 2.198830 16.575159 1.106625 17.827802 8.362787 7.066990 9.115757 9.538130 8.890139 9.529756 11.137538 10.002859 5.177396 5.490979 12.890631 12.634818 4.477918 4.822643 13.990066 14.211658 3.169008 2.614645 15.406443 15.204631 3.108800 2.548391 16.555340 16.736283 0.000000 7.431586 12.751627 8.559321 11.113972 8.948493 9.808555 10.037760 10.812205 7.326871 12.421178 6.079949 13.560433 4.772596 14.936565 3.539697 16.108700 2.203443 17.481931 1.105525 18.674380 9.497508 8.147785 9.637735 10.351467 9.683635 10.580290 11.769269 10.521688 6.242712 6.253954 13.598249 13.475669 4.938406 4.943050 15.015240 15.117559 3.817279 3.815706 16.141216 16.048718 2.528271 2.530569 17.557239 17.637820 1.786953 0.000000 7.049248 11.582711 7.792459 10.103569 7.967265 9.144405 8.908777 9.976175 6.698186 11.363314 5.301728 12.600062 4.282116 13.912474 2.843772 15.163905 2.198482 16.481719 1.106628 17.740736 8.592529 7.064019 9.128726 9.749463 8.479135 9.355048 11.001080 9.648787 5.472687 5.192103 12.647357 12.639768 4.818661 4.486260 13.992008 13.990227 2.615716 3.159760 15.202927 15.208538 2.549504 3.108848 16.557568 16.548161 1.785981 1.787065 0.000000 11.584260 7.049398 10.105179 7.792707 9.977713 8.910514 9.144702 7.967663 11.364893 6.698236 12.601510 5.301773 13.914010 4.282143 15.165343 2.843780 16.483250 2.198486 17.742185 1.106628 9.651290 11.002471 9.356732 8.481942 9.748859 9.128997 7.064486 8.591960 12.650522 12.639314 5.472630 5.192256 13.993513 13.991930 4.486329 4.818648 15.208319 15.205858 3.159717 2.615761 16.557690 16.551230 2.549518 3.108847 17.815388 18.662445 17.818004 0.000000 12.752365 7.431483 11.115036 8.559270 10.813256 10.039043 9.808392 8.948520 12.422091 7.326853 13.561039 6.079958 14.937055 4.772591 16.108962 3.539700 17.482135 2.203442 18.674402 1.105524 10.523823 11.770095 10.581469 9.686070 10.350255 9.637616 8.148022 9.496443 13.600690 13.474297 6.242657 6.254055 15.119852 15.014027 4.943071 4.938360 16.047243 16.143082 3.815686 3.817308 17.555945 17.639628 2.528271 2.530565 18.743885 19.632200 18.660935 1.787066 0.000000 11.713055 7.051162 10.270338 7.771304 10.148995 9.110829 9.113041 7.941547 11.501531 6.691306 12.721384 5.300867 14.022317 4.281270 15.263844 2.846390 16.574085 2.198830 17.826468 1.106626 10.004389 11.137768 9.530434 8.892061 9.536599 9.115358 7.067044 8.361415 12.892149 12.632748 5.177322 5.491110 14.212820 13.987883 4.822655 4.477848 15.202138 15.407092 2.614623 3.169069 16.552830 16.736715 3.108804 2.548380 17.988216 18.742453 17.812627 1.785981 1.786951 0.000000 C16H30N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,19.1,20.1/rA:50O1O1NNCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3745652 0.0743434 0.0714250 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= 16290 NPrTT= 80710 LenC2= 12123 LenP2D= 37244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.08D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 229 230 231 232 233 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -885.952097593601 -885.777634085872 0.174463507728 -886.290261649327 -0.512627563455 -886.254821824987 0.035439824340 -886.414877223412 -0.160055398425 -886.498845626690 -0.083968403278 -886.501404103994 -0.002558477304 -886.501466864622 -0.000062760628 -886.501489956924 -0.000023092301 -886.502064174143 -0.000574217219 -886.502066278111 -0.000002103968 -886.502065883539 0.000000394572 -886.502066345424 -0.000000461884 -886.502066392492 -0.000000047068 -886.502066392746 -0.000000000254 -886.502066392908 -0.000000000162 -886.502066392917 -0.000000000009 -886.502066393 17 8.819106752016e+02 -5.090347495288e+03 1.808245361897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 225010 IEndB= 225010 NGot= 402653184 MDV= 402512675 LenX= 402512675 LenY= 402444634 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= 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= 402652420 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= 620000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.34D+02 7.87D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 4.10D+01 1.70D+00. 150 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.48D-02 2.72D-02. 149 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.04D-05 5.46D-04. 62 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.23D-09 3.20D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.20D-13 3.23D-08. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.41D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 667 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.557 -6.822 176.662 5.043 -4.129 141.653 335.163 -38.320 335.446 15.393 -17.595 249.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4705.400S 2017-11-15T13:31:50.000+01:00 -18.72862 -18.72862 -14.03531 -14.03531 -9.99818 -9.99818 -9.94945 -9.94944 -9.93973 -9.93972 -9.90938 -9.90938 -9.88796 -9.88796 -9.88740 -9.88740 -9.88714 -9.88714 -9.87883 -9.87883 -0.94575 -0.94212 -0.87752 -0.84038 -0.72939 -0.72823 -0.71857 -0.69630 -0.68607 -0.66899 -0.62807 -0.62546 -0.60046 -0.58434 -0.54988 -0.53866 -0.52009 -0.51246 -0.50981 -0.47295 -0.45131 -0.44845 -0.43457 -0.43340 -0.43119 -0.42615 -0.41320 -0.41153 -0.39411 -0.38919 -0.37343 -0.37198 -0.36737 -0.35990 -0.35534 -0.35340 -0.34772 -0.34336 -0.34126 -0.33614 -0.33350 -0.32316 -0.31449 -0.30864 -0.30766 -0.30582 -0.28905 -0.28876 -0.28348 -0.28284 -0.27763 -0.27686 -0.27384 -0.27380 -0.22054 -0.20245 -0.19872 -0.19710 -0.02594 -0.01944 0.06502 0.06899 0.07293 0.08002 0.08367 0.08633 0.09116 0.09588 0.10278 0.10302 0.10933 0.11720 0.11975 0.12149 0.12523 0.13572 0.14012 0.14085 0.14916 0.15041 0.15241 0.15383 0.16395 0.16589 0.16912 0.17222 0.17458 0.17775 0.18069 0.18075 0.18232 0.18356 0.19468 0.19509 0.20202 0.20312 0.20548 0.20979 0.21319 0.21693 0.22630 0.22788 0.23734 0.23950 0.24562 0.24631 0.25059 0.25389 0.25748 0.25818 0.27513 0.27617 0.27663 0.28276 0.28846 0.29199 0.30103 0.30337 0.30572 0.31121 0.32347 0.32417 0.32630 0.32979 0.33399 0.34388 0.35040 0.35570 0.36068 0.36875 0.38412 0.39475 0.39696 0.41017 0.41566 0.42154 0.42549 0.43204 0.45305 0.45695 0.46243 0.46979 0.48276 0.48614 0.49063 0.49405 0.50349 0.50493 0.51373 0.52306 0.53406 0.53679 0.53929 0.55602 0.56649 0.61006 0.63082 0.65101 0.69105 0.70221 0.72331 0.72953 0.73849 0.77234 0.79731 0.83100 0.83730 0.84354 0.86662 0.86747 0.87479 0.89691 0.91436 0.91739 0.92008 0.93057 0.93456 0.97071 0.98100 0.98127 0.98414 0.98568 0.99898 1.00465 1.00682 1.01834 1.03341 1.05536 1.06276 1.07788 1.08322 1.08451 1.09119 1.11088 1.11415 1.11499 1.13609 1.14166 1.14167 1.14733 1.16073 1.16141 1.16484 1.16961 1.17753 1.20217 1.21979 1.22149 1.24487 1.28485 1.28672 1.36383 1.36442 1.40405 1.45268 1.49211 1.51316 1.55074 1.68099 1.68789 22.42156 22.42529 22.49021 22.53341 22.53479 22.54953 22.59055 22.59409 22.60086 22.63802 22.64159 22.65130 22.67312 22.67610 22.68726 22.68881 31.49121 31.52104 41.55801 41.56262 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 N N 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 H -0.284281 -0.284290 -0.137312 -0.137305 -0.383354 -0.377898 -0.377898 -0.383307 0.242141 0.242126 -0.531718 -0.531730 -0.371055 -0.371059 -0.339147 -0.339151 -0.355677 -0.355673 -0.695911 -0.695914 0.232227 0.237732 0.267715 0.219340 0.219352 0.267725 0.237720 0.232228 0.228763 0.225596 0.228803 0.225565 0.214869 0.216501 0.216498 0.214875 0.180454 0.180629 0.180628 0.180457 0.197964 0.197986 0.197962 0.197987 0.208690 0.217208 0.208518 0.208519 0.217208 0.208690 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 O O N N C C C C C C C C C C C C C C C C -0.284281 -0.284290 -0.137312 -0.137305 0.086605 0.109156 0.109180 0.086641 0.242141 0.242126 -0.077359 -0.077363 0.060316 0.060315 0.021937 0.021934 0.040273 0.040277 -0.061494 -0.061496 0.00000 -6.58803677e-05 9.31817348e-05 5.08686089e-04 2.75556866e+02 -6.82160353e+00 1.76662070e+02 5.04278477e+00 -4.12914950e+00 1.41652891e+02 -7.8223 -0.0012 -0.0012 0.0014 2.1577 11.0630 13.1178 30.0832 38.5856 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 13.1172 30.0832 38.2110 48.4834 51.4437 54.8001 63.2460 70.3521 76.9904 96.3536 119.7123 126.7261 126.8126 145.3487 152.1999 190.0616 207.9775 227.3931 229.3800 229.5199 246.1048 294.2530 314.3114 339.2127 369.6085 403.1891 404.0408 415.3038 453.3240 472.4589 520.2468 522.2582 552.5800 555.8614 607.5459 630.2076 723.9174 723.9943 751.1442 758.0356 758.3614 758.4983 837.4299 847.3502 848.4689 887.3464 893.8049 916.6487 917.9857 955.4193 955.5987 979.0919 1003.3880 1010.1527 1027.7441 1035.6075 1047.5986 1066.6291 1071.0787 1076.4957 1077.1143 1094.4795 1098.9560 1102.9953 1115.8145 1121.7259 1157.3718 1197.3442 1197.9138 1198.0974 1201.0920 1213.0235 1228.9650 1240.4276 1248.4999 1258.1748 1258.5440 1275.4095 1283.0392 1283.1090 1293.8231 1294.0071 1298.8151 1301.0077 1330.4194 1339.9621 1344.7637 1345.9944 1355.5044 1356.8582 1358.6299 1358.9372 1391.3466 1391.3477 1410.9300 1413.6563 1445.7487 1446.3149 1460.9073 1463.0981 1463.1277 1463.5292 1467.3354 1468.9320 1469.3944 1469.9777 1477.0252 1477.0434 1478.8861 1478.8962 1488.0333 1488.0531 1581.4619 1583.1118 2947.7408 2947.7540 2959.4466 2959.5273 2964.3572 2966.7630 2970.0214 2970.0396 2971.7707 2971.8013 2976.6479 2980.2329 2989.6486 2989.6616 3001.7042 3001.7151 3007.6765 3007.6816 3023.6648 3023.6721 3062.9760 3062.9971 3068.8927 3068.9478 3071.5961 3071.6070 3084.4014 3084.5667 3103.6793 3103.9533 4.3350 3.7230 3.2428 4.0696 2.0624 1.8462 3.2254 4.7816 3.6234 2.8979 3.0199 1.8276 1.8941 2.2840 2.5049 3.3210 3.7940 3.4243 1.1349 1.1321 3.3640 2.6962 6.4534 2.3203 3.7837 2.0964 3.3393 3.0215 2.6057 3.4970 3.9061 3.5512 3.1003 2.8488 5.3741 2.0385 1.0779 1.0775 4.4991 1.8094 1.1974 1.8202 1.5505 1.3166 1.3387 2.2800 1.9705 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