Gaussian 09 GINC-KIMIK2023 CBGUSER 000213655 EM64L-G09RevD.01 16-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,19,21,17,8,6,7,15,18,10,4,5,9,20,13,14,12,11,16,3,1,2/E:(6,7)(11,12)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s12;s2s14;s14;s15s16;s17;s2;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21290.inp" -scrdir="/scratch/" chk=000213655.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 000213655 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 11 16 20 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 35 36 12 13 15 14 37 16 17 18 38 18 19 39 40 41 42 43 44 21 45 46 22 47 48 49 50 51 1.2175 1.3696 1.4652 1.5011 1.5008 1.4992 1.538 1.1119 1.1111 1.5379 1.1116 1.1111 1.5337 1.1047 1.1086 1.5338 1.1084 1.1045 1.1062 1.1054 1.5385 1.1134 1.1112 1.5111 1.1122 1.1085 1.4891 1.4083 1.4027 1.3911 1.0919 1.4231 1.5033 1.3958 1.0959 1.4006 1.5284 1.1129 1.109 1.0846 1.0972 1.0953 1.0955 1.528 1.1023 1.1024 1.5233 1.1095 1.1097 1.0966 1.0975 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 9 11 11 35 1 1 10 11 11 13 12 12 14 13 13 16 12 12 18 2 2 14 14 14 14 19 19 39 15 15 16 17 17 17 42 42 43 2 2 2 21 21 45 20 20 20 22 22 47 21 21 21 49 49 50 2 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 10 12 12 13 15 15 14 37 37 16 17 17 18 38 38 14 18 18 19 39 40 39 40 40 16 41 41 42 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 118.4588 110.9604 110.7075 110.888 109.856 107.7 112.7276 109.3912 109.8994 107.1653 109.9077 112.6658 107.7962 109.8544 109.5536 106.9667 111.1424 109.6549 109.2441 110.5824 109.5732 106.527 111.0033 109.3098 109.7211 109.5572 110.5784 106.563 109.8563 110.172 110.1875 110.1727 110.2019 106.1937 108.3299 110.1388 113.818 108.7599 109.9867 105.7027 111.5637 108.9445 110.3254 110.4353 110.2006 105.1743 121.416 120.7694 117.8132 122.9618 117.6738 119.3639 121.2532 120.0369 118.7097 118.0553 121.252 120.6915 120.96 119.0166 120.0234 113.6194 124.7777 121.6023 111.5523 109.858 110.0023 109.5425 110.1452 105.5672 118.7648 119.5911 121.644 111.087 111.1812 111.7208 107.5926 107.2965 107.7613 102.533 108.6432 108.5541 112.9255 112.9078 110.8022 110.9039 109.5968 109.5493 110.6896 110.7045 105.2419 111.9434 110.8604 111.9465 107.103 107.6192 107.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 9 9 35 35 36 36 1 1 10 10 11 11 15 15 11 11 13 13 12 12 37 37 13 13 17 17 13 13 13 16 16 16 12 12 38 38 2 2 14 14 14 14 14 39 39 39 40 40 40 2 2 2 45 45 45 46 46 46 20 20 20 47 47 47 48 48 48 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 18 21 45 46 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 11 35 36 11 35 36 11 35 36 1 12 1 12 1 12 13 15 13 15 14 37 14 37 18 38 18 38 16 17 16 17 2 18 2 18 19 39 40 19 39 40 16 41 16 41 15 41 15 41 42 43 44 42 43 44 42 43 44 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 51 178.679 -1.0417 -179.3827 -59.6378 60.9326 -59.7167 -178.7812 63.2134 176.7113 57.6468 -60.3586 59.8723 -62.9942 179.2192 -176.6592 60.4743 -57.3124 -151.1425 -32.3038 86.185 85.2438 -155.9174 -37.4287 57.366 179.9387 -63.6616 175.3873 -62.04 54.3597 -67.2155 55.3572 171.757 -57.5632 63.3988 179.9172 66.9445 -172.0935 -55.5751 -175.8298 -54.8678 61.6506 -55.1315 66.421 -176.7305 -177.1668 -55.6143 61.2342 65.7026 -172.7449 -55.8964 55.1741 -66.378 176.7645 -65.642 172.8059 55.9484 177.1955 55.6434 -61.214 174.4786 52.299 -62.6787 54.7712 -67.4084 177.6139 -60.5493 177.2711 62.2934 0.3519 179.9241 121.6692 -58.7585 -122.5622 57.0101 -175.198 4.5475 5.2268 -175.0276 179.8927 0.0656 0.1513 -179.6758 -179.99 -0.0655 -0.235 179.6895 0.0517 179.6553 179.8811 -0.5153 -179.9106 -0.18 0.4834 -179.786 -77.5693 160.76 44.967 102.0239 -19.6468 -135.4398 0.1103 -179.8861 -179.8135 0.1901 179.7998 -0.204 0.1003 -179.9034 -59.4482 -179.2388 60.3286 62.405 -57.3856 -177.8182 178.0975 58.3069 -62.1257 -179.3892 58.1019 -56.8937 63.8941 -58.6149 -173.6105 -62.7856 174.7055 59.7098 -60.3775 -179.9041 60.5639 61.4946 -58.0319 -177.5639 177.8004 58.2738 -61.2582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 306 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= 18145 NPrTT= 90649 LenC2= 14055 LenP2D= 42940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.59D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00224 0.00373 0.00393 0.00450 0.00464 0.00503 0.00538 0.00618 0.00728 0.00766 0.00872 0.01511 0.01568 0.01683 0.01898 0.02035 0.02071 0.02096 0.02107 0.02115 0.02126 0.02224 0.02367 0.02943 0.03209 0.03695 0.03944 0.04046 0.04229 0.04268 0.04408 0.04516 0.04823 0.04903 0.04985 0.05271 0.05353 0.05370 0.05426 0.05510 0.05554 0.05587 0.05601 0.05626 0.05787 0.05813 0.06103 0.06608 0.07861 0.07944 0.07967 0.08164 0.08447 0.08778 0.09018 0.09157 0.09221 0.09362 0.09409 0.11009 0.11950 0.12090 0.12357 0.12604 0.12774 0.12947 0.13498 0.14724 0.15569 0.15806 0.15896 0.15980 0.15996 0.16001 0.16013 0.16020 0.16130 0.16194 0.18058 0.21017 0.21447 0.21870 0.21937 0.22155 0.22446 0.22899 0.23564 0.24098 0.24672 0.24979 0.25144 0.25241 0.26583 0.27467 0.27534 0.27952 0.28307 0.28675 0.28803 0.29220 0.29723 0.30297 0.31093 0.31442 0.31957 0.32073 0.32271 0.32318 0.32366 0.32381 0.32436 0.32463 0.32472 0.32608 0.32642 0.32713 0.32721 0.32757 0.32768 0.32859 0.33056 0.33101 0.33175 0.33193 0.33398 0.33425 0.33467 0.33802 0.33986 0.34058 0.34080 0.34161 0.34201 0.34266 0.34587 0.35012 0.35714 0.36745 0.41165 0.42175 0.44355 0.45002 0.45925 0.47705 0.51153 0.83188 RFO step: Lambda=-2.79865826D-08. 1 2 3 0.00411060 0.00000797 0.00000000 0.00000527 0.00000003 0.00000003 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 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 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-0.00097 -0.00124 -0.00099 -0.00093 0.00000 0.00068 -0.00013 0.00054 -0.00012 0.00056 -0.00153 -0.00183 -0.00221 -0.00251 -0.00059 -0.00045 -0.00029 -0.00016 0.00076 0.00050 0.00047 0.00022 -0.00027 0.00016 -0.00040 0.00003 0.00056 0.00067 0.00013 0.00025 -0.00447 -0.00444 -0.00428 -0.00403 -0.00400 -0.00384 -0.00008 -0.00030 0.00018 -0.00004 -0.00038 -0.00016 -0.00051 -0.00029 0.00039 0.00047 0.00048 0.00034 0.00042 0.00043 0.00026 0.00034 0.00035 0.00065 0.00060 0.00061 0.00068 0.00063 0.00064 0.00065 0.00060 0.00061 0.00017 0.00016 0.00018 0.00025 0.00024 0.00026 0.00025 0.00024 0.00025 2.40135 2.64570 2.79270 2.81107 2.80840 2.80781 2.91439 2.09018 2.12290 2.91454 2.12417 2.08910 2.92000 2.09223 2.09266 2.92041 2.09258 2.09250 2.09767 2.09120 2.90857 2.08765 2.11202 2.89465 2.09475 2.09521 2.82883 2.69041 2.68110 2.66145 2.07124 2.70147 2.87212 2.65542 2.06941 2.68211 2.93423 2.08940 2.09068 2.06652 2.08540 2.08912 2.08838 2.89203 2.09714 2.09719 2.91893 2.08975 2.08998 2.09035 2.08633 2.09042 2.06932 1.93710 1.94786 1.96504 1.94058 1.88730 1.94002 1.92154 1.90172 1.87145 1.94376 1.93169 1.90016 1.90388 1.91366 1.86917 1.93228 1.90956 1.89663 1.93283 1.91099 1.88047 1.93189 1.89851 1.90893 1.91112 1.93259 1.87975 1.91812 1.90868 1.93034 1.90806 1.93036 1.86745 1.95511 1.89031 1.95878 1.88915 1.91484 1.85125 1.97003 1.89448 1.94103 1.91408 1.89268 1.84753 2.10557 2.10628 2.07133 2.14636 2.07074 2.06604 2.13497 2.09180 2.05640 2.05510 2.12287 2.10510 2.10937 2.06096 2.11285 2.01340 2.15787 2.11191 1.96697 1.91306 1.90530 1.89316 1.90820 1.87490 2.08897 2.08568 2.10853 1.92764 1.93039 1.93842 1.88762 1.89018 1.88809 1.86929 1.91074 1.91080 1.93814 1.93693 1.89768 1.94627 1.90015 1.90006 1.92472 1.92430 1.86633 1.94449 1.93148 1.94460 1.87903 1.88227 1.87917 3.11010 -0.02582 -3.12291 -1.01997 1.05876 -1.02744 -3.13891 1.09449 3.04842 0.93695 -1.11283 1.02602 -1.09507 3.13812 -3.05936 1.10272 -0.94726 -2.78548 -0.70324 1.33452 1.30574 -2.89521 -0.85745 0.99236 3.12729 -1.10699 3.08360 -1.06466 0.98425 -1.15177 0.98316 3.03207 -0.98780 1.11266 -3.12176 1.14940 -3.03333 -0.98456 -3.09198 -0.99152 1.05724 -0.94550 1.14913 -3.08180 -3.06677 -0.97214 1.08011 1.14526 -3.04330 -0.99104 0.94211 -1.15289 3.07840 -1.15081 3.03738 0.98548 3.06218 0.96718 -1.08471 3.01132 0.88563 -1.14003 0.92840 -1.19729 3.06023 -1.08430 3.07319 1.04754 0.02663 -3.11127 2.14123 -0.99667 -2.13214 1.01314 -3.10901 0.02261 0.02890 -3.12267 3.13311 -0.00169 0.00147 -3.13333 -3.13174 0.00632 0.00034 3.13840 -0.00298 3.12272 3.13195 -0.02553 -3.13331 0.00276 0.02400 -3.12310 -1.77882 2.39421 0.34501 1.34642 -0.76373 -2.81293 -0.00051 3.13902 -3.13846 0.00106 3.13453 -0.00497 -0.00108 -3.14058 -1.05547 3.13867 1.04201 1.06601 -1.02303 -3.11970 3.10553 1.01648 -1.08018 -3.13741 1.01823 -1.01046 1.06036 -1.06719 -3.09588 -1.05262 3.10302 1.07433 -1.05012 -3.14010 1.05285 1.06316 -1.02682 -3.11706 3.12019 1.03021 -1.06003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.021324 0.004109 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.728499e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 11 16 20 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 35 36 12 13 15 14 37 16 17 18 38 18 19 39 40 41 42 43 44 21 45 46 22 47 48 49 50 51 1.2707 1.4 1.4778 1.4876 1.4862 1.4858 1.5422 1.1061 1.1234 1.5423 1.1241 1.1055 1.5452 1.1072 1.1074 1.5454 1.1073 1.1073 1.11 1.1066 1.5391 1.1047 1.1176 1.5318 1.1085 1.1087 1.497 1.4237 1.4188 1.4084 1.0961 1.4295 1.5198 1.4052 1.0951 1.4193 1.5527 1.1056 1.1064 1.0936 1.1036 1.1055 1.1051 1.5304 1.1098 1.1098 1.5446 1.1059 1.106 1.1062 1.104 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 9 11 11 35 1 1 10 11 11 13 12 12 14 13 13 16 12 12 18 2 2 14 14 14 14 19 19 39 15 15 16 17 17 17 42 42 43 2 2 2 21 21 45 20 20 20 22 22 47 21 21 21 49 49 50 2 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 10 12 12 13 15 15 14 37 37 16 17 17 18 38 38 14 18 18 19 39 40 39 40 40 16 41 41 42 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 118.5627 110.9853 111.604 112.5825 111.1876 108.1339 111.1527 110.0955 108.9615 107.2285 111.3728 110.6764 108.8701 109.0836 109.6444 107.0947 110.7129 109.4093 108.6689 110.7432 109.49 107.7431 110.6884 108.7753 109.3729 109.4983 110.7319 107.7026 109.8966 109.3604 110.6009 109.3246 110.6019 106.9978 112.0189 108.3109 112.2245 108.2415 109.7129 106.0698 112.8753 108.5451 111.2162 109.6797 108.427 105.8571 120.6431 120.6823 118.6744 122.9765 118.6456 118.3756 122.3228 119.8524 117.8238 117.7524 121.6302 120.6108 120.8592 118.0851 121.0555 115.3568 123.6416 121.0008 112.6874 109.6162 109.1684 108.4743 109.3279 107.4275 119.689 119.5001 120.8108 110.4569 110.6072 111.0562 108.1482 108.2932 108.1813 107.1045 109.4788 109.4789 111.0449 110.9794 108.7279 111.5124 108.8676 108.8689 110.2784 110.2546 106.9327 111.4095 110.6667 111.4197 107.6603 107.8454 107.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 9 9 35 35 36 36 1 1 10 10 11 11 15 15 11 11 13 13 12 12 37 37 13 13 17 17 13 13 13 16 16 16 12 12 38 38 2 2 14 14 14 14 14 39 39 39 40 40 40 2 2 2 45 45 45 46 46 46 20 20 20 47 47 47 48 48 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 18 21 45 46 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 11 35 36 11 35 36 11 35 36 1 12 1 12 1 12 13 15 13 15 14 37 14 37 18 38 18 38 16 17 16 17 2 18 2 18 19 39 40 19 39 40 16 41 16 41 15 41 15 41 42 43 44 42 43 44 42 43 44 22 47 48 22 47 48 22 47 48 49 50 51 49 50 51 49 50 178.1324 -1.5355 -178.8863 -58.3974 60.7035 -58.8629 -179.8406 62.7143 174.6767 53.699 -63.7461 58.7824 -62.7485 179.7982 -175.3001 63.169 -54.2843 -159.6127 -40.3056 76.4501 74.8048 -165.8881 -49.1324 56.8613 179.1848 -63.4214 176.6801 -60.9965 56.3973 -65.9858 56.3377 173.7314 -56.598 63.7476 -178.8669 65.8549 -173.7995 -56.414 -177.1598 -56.8142 60.5713 -54.1784 65.8344 -176.578 -175.7196 -55.7068 61.8808 65.6132 -174.374 -56.7864 53.9821 -66.0525 176.381 -65.9313 174.0342 56.4677 175.4531 55.4185 -62.148 172.6145 50.8071 -65.2578 53.2666 -68.5408 175.3943 -62.0546 176.138 60.0731 1.5257 -178.3015 122.6911 -57.1361 -122.156 58.0168 -178.045 1.4004 1.7821 -178.7724 179.5477 -0.0709 0.1009 -179.5178 -179.4788 0.3331 -0.0076 179.8044 -0.1551 178.9096 179.4709 -1.4644 -179.5576 0.1199 1.3677 -178.9548 -101.663 137.4324 20.0126 77.3752 -43.5293 -160.9491 -0.0246 179.8695 -179.8309 0.0632 179.617 -0.2757 -0.0329 -179.9256 -60.4962 179.8056 59.6752 61.0585 -58.6397 -178.7701 177.9186 58.2203 -61.91 -179.7979 58.3055 -57.9301 60.7151 -61.1815 -177.4171 -60.3481 177.7552 61.5196 -60.1772 -179.9239 60.3134 60.9004 -58.8463 -178.6089 178.7596 59.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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-0.09644 0.02493 -0.00973 0.00609 0.07806 0.00877 -0.02459 0.00352 -0.00241 0.00185 -0.00565 0.00206 0.00602 -0.00047 0.00112 -0.00042 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.8565 1.8698 0.0180 3.4141 -104.1627 -138.7376 -135.3152 -6.2433 -1.9558 -1.8894 21.9091 -12.6658 -9.2434 -6.2433 -1.9558 -1.8894 122.3054 -43.2473 65.4311 17.8443 -44.0684 -0.3788 3.7091 -19.0336 31.0118 13.6066 -15189.3595 -1811.4160 -496.9521 -7.1157 79.8466 -12.5715 -118.6454 121.3572 -108.4850 -3001.6231 -2809.9481 -377.8740 -37.5284 20.9110 2.8180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,19,21,17,8,6,7,15,18,10,4,5,9,20,13,14,12,11,16,3,1,2/E:(6,7)(11,12)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s12;s2s14;s14;s15s16;s17;s2;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7309612 0.0801162 0.0738808 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= 259 260 260 260 260 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 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= 18145 NPrTT= 90649 LenC2= 13899 LenP2D= 42436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.93D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 259 261 261 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -944.855067074321 -945.027703969447 -0.172636895126 -945.234763671628 -0.207059702181 -942.138914552912 3.095849118716 -944.988428393840 -2.849513840928 -945.312951380151 -0.324522986311 -945.330971033223 -0.018019653073 -945.331809890934 -0.000838857710 -945.332209182969 -0.000399292035 -945.332223300070 -0.000014117101 -945.332143607716 0.000079692354 -945.332143305324 0.000000302392 -945.332144374484 -0.000001069159 -945.332144492694 -0.000000118210 -945.332144571879 -0.000000079186 -945.332144575500 -0.000000003621 -945.332144575655 -0.000000000155 -945.332144575674 -0.000000000019 -945.332144576 18 9.411790343771e+02 -5.655291326224e+03 2.041233851191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12384773e+00 7.35644146e-01 7.08438391e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015820717 -0.070763502 -0.025265307 0.008998825 0.003213378 0.000629040 -0.007032534 -0.012927842 -0.011150513 0.006460540 0.005535627 0.009029929 0.007670159 0.004883868 0.010851666 -0.002385239 -0.003865982 0.004936004 0.001952545 0.005935448 -0.002516089 -0.004640859 0.003624220 0.001417731 0.001733887 0.005096595 0.010535226 -0.007831269 0.002843429 0.002556527 0.017674567 0.061277424 0.020382698 -0.006851455 -0.003067546 -0.001107353 -0.005506966 0.002149943 0.000512392 0.002364773 -0.002055872 0.003100747 0.003125225 -0.010532273 -0.004720999 -0.009946280 0.009356694 0.004505888 0.009307912 0.001121256 0.013769472 0.000001098 -0.005178864 -0.002583996 0.000937999 0.006127180 -0.003733592 -0.000644463 0.015037519 0.006403877 0.001779644 0.000627433 0.000151495 0.008827761 0.001318293 0.000380554 -0.000221485 0.001790382 -0.003019648 -0.001693735 -0.001349189 -0.005317629 -0.002505559 -0.004691683 -0.002754880 -0.002346390 -0.001406446 0.000115099 -0.001679415 -0.001805671 -0.000032041 0.001439192 -0.000284863 -0.001450454 0.000573556 -0.001872835 -0.000014323 -0.000454008 0.000724651 -0.002425069 0.000150300 -0.001826907 -0.002058860 -0.000752453 0.000982420 0.000586432 -0.001094445 0.005728790 -0.001204990 -0.002413927 0.000793354 -0.001721846 -0.001019214 -0.001841024 -0.002521490 0.001218151 -0.000642455 -0.000376871 -0.001671623 0.001714488 0.001263587 -0.001800227 0.000872806 0.000560679 -0.005400037 0.000090037 -0.003052583 -0.001972559 0.000171246 -0.002102061 0.004906944 -0.003367700 -0.001681053 0.003256483 -0.001229843 -0.003872991 0.001421717 0.006164941 0.002788812 -0.006420503 -0.000182712 -0.001531494 0.003417451 -0.004587678 0.000118987 0.003608754 -0.002949720 -0.003603852 -0.001298582 -0.003165501 -0.001632551 -0.001233645 -0.003479874 -0.001174149 0.000045652 -0.005440624 0.003167937 0.004037897 0.002550707 0.001031855 -0.000273442 -0.001215524 -0.006169949 0.070763502 0.009315466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.344708809779 -945.344756201719 -0.000047391940 -945.344921337375 -0.000165135656 -945.344921514740 -0.000000177365 -945.344921572395 -0.000000057655 -945.344921702401 -0.000000130005 -945.344921728649 -0.000000026248 -945.344921729712 -0.000000001063 -945.344921729788 -0.000000000075 -945.344921729838 -0.000000000050 -945.344921730 10 9.404201882822e+02 -5.618581150634e+03 2.023258871296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799720 -18.739573 -13.977157 -9.977283 -9.971726 -9.961346 -9.916808 -9.911325 -9.911299 -9.909487 -9.908770 -9.907773 -9.907674 -9.906648 -9.906214 -9.898110 -9.898008 -9.895296 -9.884385 -9.883906 -9.882421 -9.881411 -0.975659 -0.933771 -0.829934 -0.785289 -0.730387 -0.717155 -0.713743 -0.693730 -0.671279 -0.667610 -0.656743 -0.631212 -0.592905 -0.570294 -0.561203 -0.551647 -0.546359 -0.533260 -0.516929 -0.482256 -0.481320 -0.472513 -0.444517 -0.444007 -0.434568 -0.415194 -0.410513 -0.401882 -0.392913 -0.391187 -0.389451 -0.384797 -0.379190 -0.374103 -0.369172 -0.363898 -0.358644 -0.352208 -0.342556 -0.338795 -0.334389 -0.329551 -0.325701 -0.322166 -0.317721 -0.315847 -0.307524 -0.303254 -0.300723 -0.293591 -0.293252 -0.290433 -0.277307 -0.273623 -0.273304 -0.263258 -0.261032 -0.228019 -0.198542 -0.192082 -0.154070 -0.080885 -0.040026 0.006159 0.040086 0.074129 0.086776 0.088333 0.093579 0.097929 0.101751 0.104567 0.108200 0.109221 0.112995 0.117738 0.120815 0.130502 0.133812 0.137377 0.143853 0.145407 0.147734 0.152057 0.161553 0.164318 0.166416 0.168394 0.169627 0.170674 0.172988 0.178193 0.180679 0.185297 0.187601 0.190868 0.193916 0.199691 0.205065 0.207670 0.209043 0.211498 0.211746 0.216956 0.217576 0.221817 0.229332 0.236476 0.244901 0.249115 0.252766 0.260110 0.263032 0.264174 0.267124 0.268626 0.275921 0.281087 0.284210 0.293792 0.295666 0.303505 0.304077 0.308530 0.313848 0.317348 0.325241 0.325554 0.335165 0.337968 0.345234 0.354066 0.358339 0.362599 0.367278 0.372498 0.376309 0.383982 0.388735 0.397533 0.400812 0.403383 0.409798 0.420281 0.424365 0.434778 0.436704 0.441221 0.447476 0.457283 0.461594 0.470970 0.476402 0.486796 0.488260 0.495419 0.508271 0.515322 0.518432 0.524399 0.536500 0.548794 0.551968 0.565303 0.587553 0.599461 0.605632 0.620780 0.627453 0.659185 0.670660 0.696989 0.729127 0.758423 0.769299 0.807918 0.819570 0.828023 0.832011 0.848516 0.850666 0.858476 0.883322 0.888714 0.895271 0.921820 0.930267 0.935739 0.946468 0.952913 0.966217 0.974523 0.982404 0.992888 1.006450 1.017068 1.027718 1.030766 1.033820 1.044020 1.061629 1.072476 1.075745 1.090654 1.093420 1.099301 1.103411 1.112841 1.115902 1.125056 1.126836 1.137709 1.149796 1.152804 1.170362 1.172588 1.174803 1.200664 1.211548 1.214502 1.228237 1.260787 1.297348 1.298313 1.356780 1.366485 1.407903 1.425260 1.446023 1.474015 1.499479 1.609321 1.690015 1.798467 22.321364 22.485948 22.499866 22.515425 22.564301 22.583350 22.587836 22.595880 22.596972 22.620843 22.644324 22.649654 22.664457 22.676394 22.679874 22.689844 22.705872 22.753522 22.806440 31.569685 41.558080 41.561815 29.115855 29.117231 22.049189 15.955929 15.955393 15.958881 15.953910 15.952702 15.954283 15.952945 15.954226 15.958252 15.957653 15.957812 15.958423 15.957825 15.957453 15.954813 15.958663 15.957642 15.957690 15.957671 2.527354 2.606740 1.689601 1.542537 1.485495 1.396995 1.466659 1.597950 1.510455 1.517648 1.521943 1.571268 1.548516 1.446403 1.540128 1.396318 1.438786 1.385606 1.498890 1.380554 1.318907 1.572939 1.044792 1.137083 1.243076 1.035500 1.252494 1.194465 1.185487 1.098394 1.119259 1.176490 1.148552 1.197003 1.131947 1.366918 1.234896 1.203691 1.536046 1.388345 1.338984 1.415283 1.274841 1.423615 1.429462 1.294735 1.328043 1.478543 1.212220 1.163089 1.128021 1.259649 1.841290 1.641516 1.136263 1.388938 1.409503 1.200613 1.740950 2.311683 1.682283 1.848974 1.422560 1.830671 1.946984 1.097511 1.228028 1.187533 1.215172 1.091244 1.253653 1.186773 1.340923 1.079535 1.122787 1.206690 1.241563 1.087003 1.251202 1.278275 1.409229 1.292099 1.362992 1.316345 1.150844 1.091933 1.019914 1.428137 1.129496 1.209594 1.263074 1.154128 1.397599 1.396022 1.555467 1.514469 1.286661 1.261587 1.465443 1.282774 1.266348 1.409453 1.360904 1.530191 1.391467 1.106237 1.389308 1.348559 1.405947 1.423545 1.632365 1.297770 1.412853 1.535326 1.312150 1.424722 1.657671 1.495207 1.274052 1.547721 1.289737 1.347676 1.350927 1.385947 1.477093 1.438624 1.721880 1.412100 1.596739 1.639320 1.538637 1.605660 1.581690 1.827957 2.084869 1.711607 1.680106 1.821954 1.944844 1.755767 2.055055 1.982334 1.879757 1.983819 2.241994 2.546615 2.395735 2.163534 2.127616 2.091010 2.269477 2.236918 2.283874 2.405086 2.003229 2.596409 2.003865 2.116205 1.980701 1.848492 1.707065 2.104759 2.084300 1.863849 2.118284 2.620978 2.199566 2.757535 2.672779 2.114205 2.106811 1.948124 2.315399 2.090061 2.304407 2.467893 2.552483 2.772699 2.638178 2.678284 2.728622 2.719725 2.702429 2.807866 2.920508 2.959641 2.912856 2.947981 2.963079 2.983998 2.991133 2.960662 2.961105 2.872356 2.939833 2.954352 2.862960 2.524739 2.918672 2.829606 2.674798 2.601218 2.720714 2.540795 2.653317 2.607920 2.681304 2.667310 2.639813 2.722536 2.831899 2.705708 2.700290 2.627015 2.614663 2.791581 2.728683 2.914698 2.885928 2.756454 2.820319 2.719234 2.844150 2.744707 2.768866 2.781894 2.761624 3.000827 2.893105 3.066749 3.266649 3.853314 5.093330 5.399372 57.410733 57.407973 57.410432 57.416956 57.410466 57.399568 57.408284 57.410915 57.401622 57.401289 57.378307 57.402934 57.383595 57.379582 57.384559 57.385695 57.384528 57.399687 57.385681 80.072215 105.843904 105.842323 9.404201882822D+02 PT6120.500S 2017-11-16T17:24:37.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85925 0.97056 0.84563 1.34324 1.08383 0.98232 0.43299 0.21815 0.33227 1.13229 0.85936 0.94295 0.89823 0.98064 1.19314 1.27785 0.14865 0.37613 0.44460 1.15952 0.83073 0.83761 0.79054 0.93260 0.96551 1.07534 0.10979 0.13572 0.24809 1.17436 0.81420 0.73245 0.62438 0.83046 0.87738 0.91293 0.08941 0.13994 0.17872 1.17435 0.81419 0.73192 0.62796 0.91641 0.85825 0.84895 0.14328 0.10674 0.13817 1.17428 0.81422 0.72396 0.61858 0.89662 0.87948 0.88907 0.12903 0.10906 0.16090 1.17428 0.81423 0.72402 0.61984 0.86971 0.88442 0.91124 0.07568 0.15308 0.17488 1.17428 0.81428 0.72465 0.60535 0.88260 0.88913 0.89214 0.14157 0.13498 0.13993 1.17434 0.81414 0.72904 0.65548 0.82306 0.87160 0.93109 0.04020 0.10498 0.22426 1.17423 0.81406 0.72451 0.64571 0.87365 0.90308 0.91875 0.09025 0.17380 0.22155 1.17454 0.81369 0.78944 0.32922 0.94750 0.85652 0.69634 0.06430 0.08103 0.16239 1.17429 0.81380 0.75061 0.44674 0.91107 0.90205 0.82402 -0.06477 -0.20988 0.14684 1.17433 0.81383 0.74857 0.58653 0.94123 0.90433 0.78983 0.12336 0.18987 0.23180 1.17432 0.81381 0.75087 0.40948 0.91916 0.89024 0.80196 -0.16151 -0.08155 0.15233 1.17437 0.81393 0.75070 0.58169 0.92134 0.92375 0.77305 0.07308 0.17693 0.20547 1.17441 0.81379 0.77639 0.31414 0.79755 0.92563 0.83157 -0.03916 0.03370 0.16749 1.17421 0.81421 0.71897 0.68424 0.94638 0.85490 0.89061 0.22211 0.08414 0.14966 1.17426 0.81404 0.74400 0.53288 0.94475 0.89426 0.82495 0.08563 0.11311 0.25413 1.17424 0.81434 0.72886 0.66806 0.92547 0.89117 0.89982 0.23445 0.17467 0.18348 1.17442 0.81411 0.75093 0.61776 0.76356 0.87676 0.94724 0.02435 0.11911 0.17865 1.17426 0.81423 0.72488 0.61357 0.85424 0.89054 0.92607 0.04974 0.14733 0.19340 1.17421 0.81438 0.72490 0.67505 0.88755 0.91483 0.92239 0.16099 0.20449 0.21340 0.51539 0.27320 0.51488 0.30864 0.51415 0.30237 0.51730 0.28325 0.51538 0.29215 0.51181 0.28513 0.51186 0.28379 0.51546 0.29321 0.51454 0.29309 0.51646 0.27147 0.51049 0.26440 0.51312 0.27812 0.50430 0.24449 0.50975 0.25360 0.52005 0.22062 0.51024 0.21570 0.50765 0.25154 0.51278 0.27838 0.52035 0.22528 0.51343 0.25732 0.51556 0.26390 0.51593 0.26327 0.51658 0.27181 0.51681 0.27289 0.51056 0.27062 0.51035 0.27058 0.51403 0.27190 0.51346 0.25724 0.51404 0.27200 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.200661 -0.253828 -0.085467 -0.374223 -0.360221 -0.395200 -0.401369 -0.398911 -0.368191 -0.539581 0.085039 0.305224 -0.503673 0.330890 -0.394303 0.204492 -0.539425 -0.382015 -0.694568 -0.266883 -0.388269 -0.692196 0.211411 0.176471 0.183481 0.199453 0.192469 0.203056 0.204349 0.191332 0.192375 0.212072 0.225114 0.208760 0.251211 0.236646 0.259328 0.274053 0.240810 0.208846 0.254367 0.229252 0.220535 0.220808 0.211609 0.210304 0.218819 0.219065 0.214077 0.229301 0.213964 0.00000 -9.96135 -9.91681 -9.91132 -9.91130 -9.90949 -9.90877 -9.90777 -9.90767 -9.90665 -9.90621 -9.89811 -9.89801 -9.89530 -9.88439 -9.88391 -9.88242 -9.88141 -0.97566 -0.93377 -0.82993 -0.78529 -0.73039 -0.71715 -0.71374 -0.69373 -0.67128 -0.66761 -0.65674 -0.63121 -0.59291 -0.57029 -0.56120 -0.55165 -0.54636 -0.53326 -0.51693 -0.48226 -0.48132 -0.47251 -0.44452 -0.44401 -0.43457 -0.41519 -0.41051 -0.40188 -0.39291 -0.39119 -0.38945 -0.38480 -0.37919 -0.37410 -0.36917 -0.36390 -0.35864 -0.35221 -0.34256 -0.33879 -0.33439 -0.32955 -0.32570 -0.32217 -0.31772 -0.31585 -0.30752 -0.30325 -0.30072 -0.29359 -0.29325 -0.29043 -0.27731 -0.27362 -0.27330 -0.26326 -0.26103 -0.22802 -0.19854 -0.19208 -0.15407 -0.08089 -0.04003 0.00616 0.04009 0.07413 0.08678 0.08833 0.09358 0.09793 0.10175 0.10457 0.10820 0.10922 0.11299 0.11774 0.12082 0.13050 0.13381 0.13738 0.14385 0.14541 0.14773 0.15206 0.16155 0.16432 0.16642 0.16839 0.16963 0.17067 0.17299 0.17819 0.18068 0.18530 0.18760 0.19087 0.19392 0.19969 0.20506 0.20767 0.20904 0.21150 0.21175 0.21696 0.21758 0.22182 0.22933 0.23648 0.24490 0.24911 0.25277 0.26011 0.26303 0.26417 0.26712 0.26863 0.27592 0.28109 0.28421 0.29379 0.29567 0.30350 0.30408 0.30853 0.31385 0.31735 0.32524 0.32555 0.33517 0.33797 0.34523 0.35407 0.35834 0.36260 0.36728 0.37250 0.37631 0.38398 0.38874 0.39753 0.40081 0.40338 0.40980 0.42028 0.42436 0.43478 0.43670 0.44122 0.44748 0.45728 0.46159 0.47097 0.47640 0.48680 0.48826 0.49542 0.50827 0.51532 0.51843 0.52440 0.53650 0.54879 0.55197 0.56530 0.58755 0.59946 0.60563 0.62078 0.62745 0.65919 0.67066 0.69699 0.72913 0.75842 0.76930 0.80792 0.81957 0.82802 0.83201 0.84852 0.85067 0.85848 0.88332 0.88871 0.89527 0.92182 0.93027 0.93574 0.94647 0.95291 0.96622 0.97452 0.98240 0.99289 1.00645 1.01707 1.02772 1.03077 1.03382 1.04402 1.06163 1.07248 1.07575 1.09065 1.09342 1.09930 1.10341 1.11284 1.11590 1.12506 1.12684 1.13771 1.14980 1.15280 1.17036 1.17259 1.17480 1.20066 1.21155 1.21450 1.22824 1.26079 1.29735 1.29831 1.35678 1.36648 1.40790 1.42526 1.44602 1.47402 1.49948 1.60932 1.69001 1.79847 22.32136 22.48595 22.49987 22.51543 22.56430 22.58335 22.58784 22.59588 22.59697 22.62084 22.64432 22.64965 22.66446 22.67639 22.67987 22.68984 22.70587 22.75352 22.80644 31.56968 41.55808 41.56181 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13253 0.85917 0.97422 0.86977 1.33955 1.05164 0.97518 0.44764 0.23794 0.34703 1.13232 0.85935 0.94305 0.91054 0.96629 1.18317 1.28163 0.16270 0.37462 0.45230 1.15942 0.83084 0.83069 0.76862 0.92484 0.94177 1.13630 0.08484 0.09435 0.30360 1.17436 0.81420 0.73179 0.62427 0.82651 0.87643 0.91899 0.07562 0.13632 0.18841 1.17434 0.81420 0.73111 0.62833 0.91900 0.84477 0.86218 0.13405 0.09064 0.14856 1.17429 0.81422 0.72375 0.62361 0.89239 0.87464 0.89182 0.12557 0.10418 0.16755 1.17429 0.81423 0.72375 0.62429 0.86353 0.88385 0.91141 0.07144 0.15242 0.18024 1.17431 0.81428 0.72431 0.61270 0.87900 0.87677 0.89719 0.14353 0.11500 0.16018 1.17432 0.81415 0.72985 0.64237 0.81980 0.88172 0.92942 0.03052 0.10779 0.22384 1.17424 0.81408 0.72335 0.65460 0.86863 0.89960 0.92088 0.09501 0.17379 0.21074 1.17464 0.81372 0.78756 0.37873 0.93298 0.83670 0.68289 0.06047 0.07677 0.17174 1.17433 0.81385 0.74948 0.46445 0.90209 0.89840 0.81596 -0.07946 -0.21619 0.16588 1.17438 0.81385 0.74863 0.60356 0.93162 0.90462 0.77767 0.13251 0.19300 0.24412 1.17436 0.81384 0.75088 0.42074 0.90919 0.88916 0.79397 -0.17502 -0.09188 0.16270 1.17439 0.81395 0.75166 0.58870 0.91407 0.92999 0.76022 0.06913 0.17721 0.20736 1.17446 0.81380 0.77430 0.35530 0.78371 0.92311 0.81997 -0.04275 0.02114 0.17422 1.17425 0.81421 0.72122 0.68410 0.93774 0.84956 0.88834 0.19442 0.10117 0.15428 1.17430 0.81405 0.74395 0.54789 0.93976 0.89067 0.81345 0.08452 0.09887 0.25764 1.17427 0.81437 0.72639 0.68300 0.92345 0.89048 0.88377 0.23441 0.18724 0.17164 1.17443 0.81415 0.74807 0.61734 0.76901 0.86054 0.94892 0.02213 0.12169 0.17645 1.17427 0.81424 0.72466 0.61732 0.84442 0.89188 0.93031 0.04933 0.14542 0.20295 1.17425 0.81440 0.72395 0.68595 0.88193 0.90421 0.91839 0.16763 0.19560 0.21053 0.51741 0.26860 0.51042 0.32269 0.50969 0.32091 0.51958 0.28033 0.51400 0.29504 0.51222 0.28506 0.51224 0.28458 0.51404 0.29600 0.51302 0.29806 0.51572 0.27223 0.51370 0.25963 0.51069 0.29066 0.50539 0.24563 0.50980 0.25655 0.51795 0.22908 0.50960 0.21351 0.51076 0.26415 0.51508 0.27927 0.51646 0.23440 0.51009 0.25070 0.51155 0.27285 0.51096 0.27304 0.51388 0.27961 0.51410 0.28092 0.51190 0.26908 0.51187 0.27050 0.51016 0.27845 0.51038 0.26081 0.51018 0.27869 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234682 -0.265972 -0.075277 -0.366903 -0.347198 -0.392016 -0.399453 -0.397259 -0.353781 -0.534908 0.083800 0.311189 -0.523954 0.352043 -0.386683 0.202738 -0.519278 -0.365099 -0.689031 -0.252727 -0.394805 -0.676849 0.213992 0.166886 0.169404 0.200087 0.190960 0.202724 0.203173 0.189958 0.188914 0.212045 0.226666 0.198650 0.248982 0.233653 0.252969 0.276896 0.225089 0.205645 0.249140 0.239205 0.215601 0.216001 0.206505 0.204983 0.219016 0.217630 0.211390 0.228811 0.211134 0.00000 1.25609169e+00 8.07705491e-01 7.50274158e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1927 2.0530 0.1907 3.8006 -103.0902 -138.9059 -136.9464 -7.4392 -1.7173 -2.3065 23.2239 -12.5917 -10.6322 -7.4392 -1.7173 -2.3065 150.3108 -48.2369 66.7831 17.3005 -48.2200 2.1335 7.2638 -20.4124 33.0247 13.7062 -15613.9560 -1861.8877 -461.2060 -126.0717 132.1813 -125.9038 -108.4521 180.0977 -95.5251 -3126.2284 -2921.1544 -384.7810 -35.5632 39.2665 -38.7132 0 -945.3449217 7.015E-9 5.681E-6 17.2664247,-9.3616485,-7.9047762,-5.5308479,-1.2767864,-1.714846 C01 [X(C19H29N1O2)] 1.2560917 0.8077055 0.0750274 @ -0.000001198 -0.000017502 0.000000313 0.000001557 -0.000016486 0.000017917 -0.000003027 0.000006598 -0.000006613 0.000007773 0.000004593 0.000002698 0.000002950 -0.000009576 0.000002839 -0.000001095 -0.000003308 0.000001374 0.000000821 -0.000005334 0.000002238 0.000001342 -0.000006116 0.000003575 -0.000000237 0.000002231 0.000003041 0.000005695 -0.000010117 -0.000001157 0.000000800 0.000019226 0.000009658 -0.000005263 -0.000002978 0.000007215 -0.000003213 0.000007379 -0.000010500 0.000013860 0.000006572 -0.000008646 0.000008885 -0.000001901 0.000000197 -0.000003755 0.000003130 0.000009754 -0.000008205 0.000014915 -0.000017608 -0.000001496 -0.000000682 0.000001737 0.000003916 0.000005614 -0.000006777 -0.000002028 0.000007404 -0.000018128 0.000002783 0.000002265 -0.000001689 0.000000330 0.000003040 0.000001416 -0.000000530 -0.000003172 0.000004765 -0.000001735 -0.000005702 0.000005088 -0.000001403 -0.000007034 0.000000162 -0.000002902 -0.000001189 -0.000000842 0.000000281 -0.000001555 0.000002666 0.000000393 -0.000001954 0.000001488 -0.000000351 0.000001235 -0.000003651 -0.000002229 -0.000005341 -0.000003189 -0.000001758 -0.000005743 -0.000000545 -0.000001215 -0.000001674 -0.000001633 -0.000000983 -0.000000543 0.000005965 0.000004929 -0.000005785 -0.000000793 0.000005018 -0.000000506 0.000001495 -0.000007581 -0.000001440 0.000001517 0.000001720 -0.000000845 0.000001943 0.000000670 -0.000002147 0.000005804 -0.000002719 -0.000000819 0.000005443 -0.000001083 0.000001449 -0.000004131 0.000004746 0.000001013 0.000003957 -0.000007372 -0.000002439 -0.000000963 -0.000004568 0.000001533 -0.000006484 -0.000001516 0.000006026 -0.000011284 -0.000001852 0.000005780 0.000004493 0.000002243 -0.000002873 0.000001450 0.000002586 0.000005953 -0.000002258 -0.000003722 0.000004044 -0.000003934 0.000000476 0.000005653 0.000001058 -0.000000021 0.000005552 0.000000461 -0.000000719 0.000003556 -0.000000900 274.2087999999998 AuxInfo=1/0/N:22,19,21,17,8,6,7,15,18,10,4,5,9,20,13,14,12,11,16,3,1,2/E:(6,7)(11,12)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s12;s2s14;s14;s15s16;s17;s2;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000213655 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,19,21,17,8,6,7,15,18,10,4,5,9,20,13,14,12,11,16,3,1,2/E:(6,7)(11,12)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s12;s2s14;s14;s15s16;s17;s2;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4969.inp" -scrdir="/scratch/" chk=000213655-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 000213655 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000458 0.000099 0.084680 0.024068 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.138480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.5571332067 278 644 278 83 83 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 C19H29NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,19,21,17,8,6,7,15,18,10,4,5,9,20,13,14,12,11,16,3,1,2/E:(6,7)(11,12)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s12;s2s14;s14;s15s16;s17;s2;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7309611 0.0801162 0.0738808 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= 18145 NPrTT= 90649 LenC2= 13899 LenP2D= 42436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.93D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 260 261 261 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -944.881259212339 -945.044605364639 -0.163346152301 -945.200475156704 -0.155869792064 -941.786833443241 3.413641713463 -944.951944224338 -3.165110781097 -945.322086186504 -0.370141962167 -945.341622330885 -0.019536144381 -945.343821696562 -0.002199365676 -945.344744256850 -0.000922560288 -945.344782405414 -0.000038148564 -945.344787614068 -0.000005208654 -945.344820560692 -0.000032946624 -945.344825122849 -0.000004562157 -945.344824571396 0.000000551453 -945.344825197052 -0.000000625656 -945.344825216986 -0.000000019933 -945.344825217291 -0.000000000306 -945.344825217392 -0.000000000101 -945.344825217374 0.000000000018 -945.344825217 19 9.404206422769e+02 -5.618581683438e+03 2.023259082738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254308 IEndB= 254308 NGot= 402653184 MDV= 402493079 LenX= 402493079 LenY= 402415354 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= 402652392 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= 640000000 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= 1.62D-14 1.00D-09 XBig12= 5.32D+02 1.73D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.08D+02 3.02D+00. 153 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.47D-01 5.57D-02. 153 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.01D-04 6.69D-04. 70 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.26D-08 8.09D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.53D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.78D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.91D-14 Solved reduced A of dimension 687 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.666 10.901 217.345 0.624 5.831 147.841 485.337 47.199 413.930 10.280 31.203 252.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6225.300S 2017-11-16T17:51:20.000+01:00 -18.79972 -18.73957 -13.97715 -9.97728 -9.97172 -9.96134 -9.91680 -9.91132 -9.91130 -9.90948 -9.90876 -9.90776 -9.90767 -9.90665 -9.90619 -9.89811 -9.89802 -9.89530 -9.88439 -9.88390 -9.88242 -9.88142 -0.97566 -0.93377 -0.82992 -0.78528 -0.73038 -0.71715 -0.71375 -0.69373 -0.67128 -0.66761 -0.65675 -0.63121 -0.59290 -0.57029 -0.56120 -0.55164 -0.54636 -0.53326 -0.51693 -0.48225 -0.48132 -0.47251 -0.44451 -0.44400 -0.43456 -0.41519 -0.41051 -0.40188 -0.39291 -0.39119 -0.38945 -0.38480 -0.37919 -0.37411 -0.36917 -0.36390 -0.35864 -0.35221 -0.34255 -0.33880 -0.33439 -0.32955 -0.32570 -0.32216 -0.31772 -0.31585 -0.30752 -0.30325 -0.30072 -0.29359 -0.29325 -0.29043 -0.27731 -0.27362 -0.27331 -0.26326 -0.26103 -0.22802 -0.19854 -0.19208 -0.15408 -0.08088 -0.04002 0.00616 0.04009 0.07413 0.08678 0.08834 0.09358 0.09793 0.10175 0.10457 0.10820 0.10922 0.11299 0.11774 0.12082 0.13050 0.13381 0.13738 0.14385 0.14541 0.14773 0.15205 0.16155 0.16432 0.16641 0.16840 0.16963 0.17068 0.17300 0.17823 0.18068 0.18529 0.18760 0.19087 0.19392 0.19969 0.20507 0.20766 0.20905 0.21150 0.21175 0.21696 0.21758 0.22182 0.22934 0.23646 0.24490 0.24913 0.25277 0.26010 0.26302 0.26417 0.26712 0.26863 0.27592 0.28109 0.28421 0.29379 0.29568 0.30351 0.30407 0.30853 0.31384 0.31735 0.32523 0.32555 0.33518 0.33796 0.34525 0.35409 0.35835 0.36260 0.36728 0.37251 0.37629 0.38398 0.38877 0.39755 0.40080 0.40338 0.40980 0.42029 0.42436 0.43478 0.43671 0.44124 0.44748 0.45727 0.46160 0.47097 0.47640 0.48679 0.48826 0.49543 0.50827 0.51532 0.51843 0.52439 0.53652 0.54878 0.55197 0.56530 0.58755 0.59946 0.60564 0.62078 0.62746 0.65918 0.67068 0.69695 0.72911 0.75846 0.76930 0.80795 0.81957 0.82803 0.83205 0.84854 0.85069 0.85853 0.88336 0.88872 0.89528 0.92182 0.93026 0.93574 0.94646 0.95292 0.96622 0.97453 0.98241 0.99290 1.00647 1.01708 1.02771 1.03076 1.03386 1.04402 1.06164 1.07247 1.07572 1.09066 1.09342 1.09930 1.10340 1.11283 1.11590 1.12508 1.12683 1.13771 1.14979 1.15281 1.17036 1.17262 1.17481 1.20064 1.21154 1.21452 1.22825 1.26079 1.29735 1.29832 1.35677 1.36648 1.40789 1.42527 1.44603 1.47402 1.49948 1.60931 1.69002 1.79845 22.32137 22.48596 22.49988 22.51543 22.56430 22.58336 22.58784 22.59589 22.59697 22.62085 22.64434 22.64966 22.66445 22.67639 22.67988 22.68984 22.70588 22.75352 22.80645 31.56969 41.55808 41.56182 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234706 -0.265969 -0.074990 -0.366422 -0.347731 -0.392272 -0.399043 -0.397382 -0.353936 -0.535017 0.083781 0.311466 -0.523993 0.351895 -0.386773 0.202783 -0.519554 -0.365100 -0.688850 -0.252738 -0.394684 -0.676872 0.213890 0.166761 0.169425 0.200147 0.190966 0.202753 0.203090 0.189917 0.188946 0.212058 0.226709 0.198681 0.249018 0.233676 0.252992 0.276899 0.225182 0.205714 0.249117 0.239179 0.215584 0.215997 0.206498 0.204971 0.219000 0.217603 0.211388 0.228816 0.211132 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 O O N C C C C C C C C C C C C C C C C C C C -0.234706 -0.265969 -0.074990 0.014229 0.021842 0.001447 -0.006037 0.003622 0.071454 -0.052323 0.083781 0.311466 -0.271001 0.351895 -0.109874 0.202783 -0.088659 -0.115983 -0.018091 0.158731 0.041919 -0.025537 0.00000 1.26499549e+00 7.96708519e-01 -2.51728832e-02 3.29666415e+02 1.09014614e+01 2.17345112e+02 6.24042222e-01 5.83058180e+00 1.47840734e+02 -27.7151 -10.2720 -4.3078 -0.0009 0.0003 0.0010 2.6697 21.9876 30.7013 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 -20.0397 20.7091 30.3608 39.0845 55.5710 61.4181 67.6045 79.4897 87.7224 117.4307 129.0417 134.3364 155.1212 171.6740 188.1786 205.1360 226.0485 230.4400 247.3241 255.2568 266.6742 303.4458 321.9066 346.7941 355.3748 383.6742 417.0166 437.4028 444.7251 458.2507 478.5038 505.6217 526.0607 548.5673 564.0816 627.1524 630.0117 717.0174 749.0472 756.8401 765.6971 783.0118 789.8161 796.3845 805.3879 831.6732 851.9944 854.3253 877.4266 893.6455 903.1396 904.8024 913.3663 957.8162 970.5261 977.0934 978.8350 986.7916 1008.2050 1027.8984 1047.9658 1052.9505 1054.5710 1069.5703 1071.8643 1093.7871 1107.9204 1120.0048 1127.2541 1135.0251 1140.9624 1149.2465 1154.8854 1169.2302 1182.2173 1217.1529 1229.2503 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