Gaussian 09 GINC-KIMIK2034 CBGUSER 000211628 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.16719999999992 1 1 AuxInfo=1/0/N:16,11,15,5,14,13,12,10,8,9,6,7,4,2,3,1/E:(11,12)(14,15)/CRV:16.4/rA:48N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22378.inp" -scrdir="/scratch/" chk=000211628.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 000211628 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 14 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 1 1 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 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 1.0078250 1.0078250 2 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 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 (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 1 1 1 1 2 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 6 17 18 7 19 20 9 21 22 11 23 24 8 25 26 8 27 28 29 30 10 31 32 12 33 34 35 36 37 13 38 39 14 40 41 15 42 43 16 44 45 46 47 48 1.5375 1.5372 1.5376 1.5366 1.5305 1.1147 1.1156 1.5304 1.1162 1.1147 1.5322 1.116 1.1164 1.5168 1.1164 1.1183 1.5299 1.1095 1.1138 1.53 1.1141 1.1092 1.1096 1.1115 1.5377 1.109 1.1096 1.5352 1.1083 1.1084 1.106 1.0992 1.0987 1.5351 1.1077 1.1077 1.5346 1.1076 1.1076 1.5356 1.1072 1.1072 1.5261 1.1079 1.1079 1.0961 1.0971 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 17 1 1 1 7 7 19 1 1 1 9 9 21 1 1 1 11 11 23 2 2 2 8 8 25 3 3 3 8 8 27 6 6 6 7 7 29 4 4 4 10 10 31 9 9 9 12 12 33 5 5 5 35 35 36 10 10 10 13 13 38 12 12 12 14 14 40 13 13 13 15 15 42 14 14 14 16 16 44 15 15 15 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 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 3 4 5 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 109.0045 107.6445 110.7427 108.9194 109.4345 111.0418 112.3484 109.0589 108.573 110.2811 109.605 106.8051 112.5714 108.4191 109.1401 109.659 110.4284 106.4154 113.9334 108.5649 108.6137 109.6981 109.56 106.1742 113.6108 108.3878 108.1747 110.0901 109.9287 106.3724 111.6372 111.114 108.7469 110.4992 109.8966 104.7033 111.7439 108.6716 111.2493 109.8464 110.4385 104.633 111.0234 110.4564 109.94 110.4465 109.9286 104.8751 110.0102 111.3474 111.1313 109.0516 109.0602 106.1344 111.0031 110.4466 110.4474 109.4501 109.4462 105.915 109.9845 113.5789 113.5888 105.5359 105.6311 107.922 111.1524 110.3105 110.3083 109.524 109.519 105.8878 111.2668 110.1716 110.1685 109.6395 109.6371 105.8115 111.3779 110.1976 110.1949 109.5847 109.583 105.7466 111.5872 110.008 110.0098 109.6176 109.6181 105.8374 111.8742 111.1255 111.8736 107.1419 107.419 107.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 10 10 10 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 2 2 2 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 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 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 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 11 23 24 11 23 24 11 23 24 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 35 36 37 35 36 37 35 36 37 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 12 33 34 12 33 34 12 33 34 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 46 47 48 46 47 48 46 47 48 55.5267 178.1112 -65.863 173.5226 -63.8929 52.1329 -64.9201 57.6644 173.6902 -55.2309 66.2646 -178.2127 -172.4209 -50.9254 64.5973 66.0171 -172.4874 -56.9648 179.2261 -58.2208 56.815 -62.723 59.83 174.8658 57.8555 -179.5915 -64.5557 -61.8517 175.4405 60.4939 177.9578 55.25 -59.6966 57.6843 -65.0234 -179.9701 -56.0629 67.7878 -177.48 -177.9546 -54.1039 60.6283 64.7346 -171.4147 -56.6825 55.4023 176.774 -68.5477 -65.385 55.9867 170.665 177.66 -60.9682 53.7101 178.4122 57.3938 -60.7008 56.4825 -64.5359 177.3695 -59.6977 179.2839 61.1894 178.0516 -63.9344 59.9106 -60.1827 57.8313 -178.3238 56.6808 174.6948 -61.4603 53.9715 -68.9027 175.8334 -70.2252 166.9006 51.6367 174.7199 51.8457 -63.4182 -53.6141 69.2657 -175.4827 -174.3036 -51.4237 63.8279 70.7905 -166.3296 -51.0781 179.609 58.0213 -58.8077 -58.005 -179.5927 63.5783 57.4856 -64.1021 179.0689 -179.9877 -58.2986 58.3311 -57.8184 63.8706 -179.4997 57.8447 179.5338 -63.8365 -179.9964 58.1862 -58.1843 57.857 -63.9604 179.6692 -57.856 -179.6734 63.9561 -179.9874 -58.1466 58.1759 -57.8614 63.9794 -179.6981 57.8921 179.7329 -63.9446 179.9932 -58.1139 58.0985 57.7978 179.6907 -64.0969 -57.816 64.0769 -179.7107 -60.3109 179.9792 60.2719 177.5711 57.8612 -61.8461 61.8096 -57.9003 -177.6076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 10843 LenP2D= 33966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.28D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00292 0.00299 0.00302 0.00303 0.00320 0.00342 0.00417 0.00464 0.00478 0.00582 0.00668 0.00768 0.01852 0.02137 0.03361 0.03432 0.03444 0.03469 0.03488 0.03496 0.03635 0.03802 0.03925 0.03999 0.04041 0.04533 0.04569 0.04719 0.04735 0.04763 0.04770 0.04775 0.04780 0.04790 0.04800 0.04829 0.04901 0.05209 0.05273 0.05372 0.05510 0.05530 0.05564 0.05941 0.06368 0.07139 0.07900 0.08012 0.08030 0.08227 0.08264 0.08309 0.08322 0.08377 0.08386 0.08388 0.08469 0.08537 0.08793 0.09039 0.09645 0.11805 0.12074 0.12147 0.12183 0.12215 0.12239 0.12250 0.12260 0.12537 0.12720 0.13522 0.15380 0.15633 0.15959 0.16002 0.16008 0.16026 0.16109 0.16769 0.20368 0.21605 0.21706 0.21901 0.21907 0.21947 0.22453 0.23442 0.24794 0.26850 0.27560 0.27770 0.28067 0.28537 0.28801 0.28923 0.28952 0.28985 0.29178 0.29217 0.29332 0.29788 0.30465 0.30997 0.31743 0.31827 0.31952 0.31972 0.31998 0.32056 0.32157 0.32188 0.32198 0.32271 0.32470 0.32597 0.32645 0.32695 0.32716 0.32746 0.32770 0.32804 0.32823 0.32825 0.32845 0.32850 0.32883 0.32884 0.32903 0.33001 0.33052 0.33694 0.33922 0.33984 0.34081 0.34118 0.34637 RFO step: Lambda=-2.32521863D-08. 1 2 0.00053863 0.00000022 0.00000019 0.00000000 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 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 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0.00112 0.00114 0.00120 0.00117 0.00119 0.00108 0.00105 0.00106 0.00008 0.00006 0.00006 0.00005 0.00003 0.00004 0.00010 0.00008 0.00009 -0.00017 -0.00017 -0.00016 -0.00011 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 0.00001 0.00007 0.00005 0.00008 0.00013 0.00011 0.00009 0.00014 0.00012 0.00019 0.00015 0.00019 0.00010 0.00006 0.00009 0.00015 0.00011 0.00014 -0.00016 -0.00013 -0.00016 -0.00013 -0.00010 -0.00013 -0.00015 -0.00012 -0.00015 -0.00007 -0.00009 -0.00007 -0.00010 -0.00012 -0.00010 -0.00006 -0.00009 -0.00007 -0.00016 -0.00016 -0.00013 -0.00013 -0.00013 -0.00010 -0.00016 -0.00016 -0.00013 -0.00020 -0.00020 -0.00018 -0.00020 -0.00020 -0.00018 -0.00022 -0.00021 -0.00020 2.92933 2.92828 2.93415 2.92698 2.90259 2.08233 2.08872 2.90726 2.08851 2.08200 2.90222 2.08911 2.08550 2.89752 2.08369 2.07935 2.92004 2.09044 2.08903 2.91902 2.08923 2.08971 2.09406 2.08496 2.93339 2.09074 2.09130 2.92125 2.09658 2.09658 2.08687 2.08366 2.08427 2.92064 2.09727 2.09690 2.92041 2.09749 2.09762 2.92130 2.09789 2.09761 2.91682 2.09602 2.09587 2.09047 2.08777 2.09045 1.89461 1.86765 1.94753 1.90666 1.90829 1.93801 1.98108 1.86750 1.84027 1.95974 1.92264 1.88633 1.98021 1.84443 1.86782 1.92556 1.94702 1.89387 2.03622 1.84044 1.85117 1.92150 1.92754 1.87895 2.01278 1.84627 1.85972 1.93464 1.92547 1.87821 1.94328 1.93912 1.86888 1.93219 1.92761 1.84952 1.95268 1.86493 1.93758 1.92679 1.93075 1.84714 1.93102 1.91098 1.92349 1.91313 1.92139 1.86258 1.91623 1.94213 1.94181 1.89389 1.89214 1.87607 1.96381 1.91276 1.91376 1.90568 1.90486 1.86003 1.87869 1.97457 1.97376 1.86657 1.86243 1.90122 1.96812 1.91123 1.91074 1.90592 1.90663 1.85793 1.97391 1.90930 1.90992 1.90567 1.90547 1.85584 1.97379 1.91036 1.91065 1.90481 1.90515 1.85532 1.96997 1.90658 1.90621 1.91107 1.91139 1.85509 1.93946 1.94345 1.93940 1.87965 1.87929 1.87973 0.94755 3.11928 -1.15847 3.00337 -1.10810 0.89735 -1.15657 1.01515 3.02060 -0.93374 1.17817 -3.08889 -2.96456 -0.85266 1.16347 1.19452 -2.97676 -0.96063 3.11170 -1.03302 0.95698 -1.12358 1.01488 3.00489 0.98247 3.12093 -1.17225 -1.10492 3.03359 1.03806 3.08217 0.93750 -1.05803 0.97708 -1.16759 3.12007 -0.98021 1.18219 -3.08893 -3.10117 -0.93876 1.07330 1.07869 -3.04209 -1.03003 0.95923 3.06997 -1.20703 -1.10639 1.00434 3.01053 3.07040 -1.10206 0.90413 3.13406 1.03707 -1.05453 1.03834 -1.05865 3.13294 -1.03424 -3.13123 1.06036 3.13424 -1.09058 1.08145 -1.05201 1.00636 -3.10479 1.02665 3.08502 -1.02613 0.94651 -1.16393 3.07559 -1.21981 2.95293 0.90926 3.02042 0.90998 -1.13369 -0.93884 1.17032 -3.06915 -3.01330 -0.90414 1.13957 1.23124 -2.94278 -0.89907 -3.13308 1.02633 -1.00964 -1.00701 -3.13078 1.11644 1.02554 -1.09824 -3.13420 -3.12787 -1.00196 1.02886 -1.00007 1.12583 -3.12653 1.02682 -3.13046 -1.09964 -3.13746 1.01759 -1.00915 1.01682 -1.11131 -3.13805 -1.00868 -3.13681 1.11964 -3.13633 -1.00862 1.01850 -1.00616 1.12155 -3.13451 1.01604 -3.13943 -1.11231 3.13903 -1.01375 1.00848 1.00822 3.13862 -1.12233 -1.01272 1.11768 3.13991 -1.05020 3.13756 1.04206 3.10511 1.00968 -1.08582 1.07744 -1.01799 -3.11348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004355 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.686891e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 6 17 18 7 19 20 9 21 22 11 23 24 8 25 26 8 27 28 29 30 10 31 32 12 33 34 35 36 37 13 38 39 14 40 41 15 42 43 16 44 45 46 47 48 1.5501 1.5495 1.5526 1.5489 1.536 1.1019 1.1053 1.5385 1.1052 1.1018 1.5358 1.1055 1.1036 1.5333 1.1026 1.1003 1.5452 1.1062 1.1055 1.5447 1.1056 1.1058 1.1081 1.1033 1.5523 1.1064 1.1067 1.5459 1.1095 1.1095 1.1043 1.1026 1.1029 1.5456 1.1098 1.1096 1.5454 1.1099 1.11 1.5459 1.1102 1.11 1.5435 1.1092 1.1091 1.1062 1.1048 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 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 2 2 2 3 3 4 1 1 1 6 6 17 1 1 1 7 7 19 1 1 1 9 9 21 1 1 1 11 11 23 2 2 2 8 8 25 3 3 3 8 8 27 6 6 6 7 7 29 4 4 4 10 10 31 9 9 9 12 12 33 5 5 5 35 35 36 10 10 10 13 13 38 12 12 12 14 14 40 13 13 13 15 15 42 14 14 14 16 16 44 15 15 15 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 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 3 4 5 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 108.5483 107.0154 111.5841 109.2462 109.3324 111.0414 113.5025 107.0002 105.4415 112.2833 110.1627 108.0803 113.4549 105.6753 107.0192 110.329 111.5558 108.5122 116.668 105.4456 106.0679 110.0911 110.4407 107.6571 115.3274 105.7789 106.5467 110.8481 110.3253 107.6169 111.3413 111.1024 107.0771 110.7067 110.4456 105.9712 111.8824 106.8537 111.0118 110.3977 110.6214 105.8349 110.6395 109.4912 110.2085 109.6132 110.0881 106.7178 109.7926 111.2727 111.2591 108.5124 108.4139 107.4894 112.5216 109.5959 109.648 109.1867 109.1388 106.5708 107.6427 113.1332 113.0904 106.9478 106.7067 108.9306 112.7678 109.5051 109.4762 109.2015 109.2409 106.451 113.0992 109.3952 109.4296 109.1871 109.1743 106.3302 113.0923 109.4558 109.4713 109.1372 109.156 106.3013 112.8732 109.238 109.2169 109.4953 109.5149 106.288 111.1224 111.3537 111.1198 107.6951 107.6743 107.7001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 10 10 10 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 2 2 2 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 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 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 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 11 23 24 11 23 24 11 23 24 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 35 36 37 35 36 37 35 36 37 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 12 33 34 12 33 34 12 33 34 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 46 47 48 46 47 48 46 47 54.3108 178.7364 -66.3573 172.1043 -63.4701 51.4361 -66.2369 58.1886 173.0949 -53.5138 67.4895 -176.994 -169.8784 -48.8752 66.6414 68.419 -170.5778 -55.0613 178.3044 -59.1764 54.844 -64.3598 58.1594 172.1798 56.3046 178.8238 -67.1559 -63.3235 173.7956 59.4625 176.5889 53.708 -60.6251 55.9754 -66.9055 178.7614 -56.1732 67.7227 -176.9943 -177.6906 -53.7947 61.4883 61.7944 -174.3098 -59.0267 54.9607 175.8997 -69.1533 -63.3876 57.5514 172.4984 175.921 -63.14 51.807 179.5428 59.3951 -60.4414 59.4735 -60.6741 179.4893 -59.2773 -179.4249 60.7385 179.5125 -62.5501 61.8977 -60.3445 57.5929 -177.9594 58.7611 176.6985 -58.8538 54.2266 -66.6915 176.2147 -69.8933 169.1886 52.0949 173.0513 52.1332 -64.9605 -53.7818 67.0639 -175.8405 -172.6432 -51.7975 65.2981 70.5504 -168.6039 -51.5083 -179.5132 58.8002 -57.8508 -57.7017 -179.3883 63.9608 58.7541 -62.9325 -179.5835 -179.2243 -57.4169 58.9386 -57.3054 64.502 -179.1425 58.8243 -179.3684 -63.0128 -179.7541 58.3109 -57.8106 58.2671 -63.6679 -179.7893 -57.7843 -179.7193 64.1593 -179.6948 -57.7848 58.3598 -57.6432 64.2668 -179.5886 58.2187 -179.8713 -63.7268 179.8624 -58.0742 57.7891 57.7738 179.8372 -64.2995 -58.0156 64.0478 179.9111 -60.1603 179.7802 59.7161 177.9211 57.8616 -62.2025 61.7453 -58.3142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 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1.776599 0.000000 9.203061 10.182369 9.482725 7.754902 9.707810 11.616986 11.004084 11.823600 6.684039 5.270560 9.762126 4.250312 2.807291 2.179441 1.109160 2.180693 10.191011 9.885572 9.152479 8.998825 7.673705 7.873224 9.223104 10.758978 12.070618 12.260538 11.246611 11.433808 11.696720 12.891620 6.797473 7.017180 5.436171 5.154391 10.335133 8.820984 10.422076 4.783057 4.443783 3.126213 2.578597 3.093589 2.532465 0.000000 9.196555 10.172301 9.717643 7.750132 9.475818 11.635423 11.239702 12.035605 6.674210 5.267330 9.273473 4.245281 2.804692 2.179113 1.109085 2.180891 10.014703 10.023451 9.549584 9.239429 7.876668 7.669134 9.012119 10.558698 11.959393 12.281114 11.628937 11.547778 12.040266 13.096638 7.012966 6.773777 5.138311 5.452620 9.735140 8.250600 9.925920 4.434497 4.779645 2.571099 3.129484 2.533622 3.093371 1.774919 0.000000 10.468193 11.670299 10.787009 9.187763 10.537433 13.025363 12.237436 13.266104 7.851051 6.717874 10.462608 5.315153 4.283829 2.845702 2.199283 1.106225 11.620835 11.638090 10.741274 10.088484 9.440281 9.276844 9.849085 11.555560 13.248870 13.809635 12.512383 12.409104 13.366762 14.266523 7.957772 7.757024 6.832421 7.067304 10.733612 9.516705 11.286784 5.197334 5.494003 4.467804 4.813868 2.616802 3.169273 3.108269 2.546511 0.000000 11.262706 12.348306 11.561599 9.873406 11.539032 13.763112 13.058115 13.990856 8.657969 7.347064 11.487449 6.091246 4.774210 3.536139 2.201122 1.104798 12.304361 12.167217 11.356810 10.953702 9.946626 9.947474 10.938603 12.585729 14.104917 14.467740 13.298395 13.360493 13.961026 15.032593 8.762972 8.758492 7.439607 7.451196 11.887749 10.512044 12.226896 6.257330 6.258122 4.927135 4.931143 3.814644 3.814432 2.524098 2.527220 1.785291 0.000000 10.469823 11.675591 10.569915 9.188211 10.743263 13.004903 12.015184 13.068561 7.855255 6.717079 10.896701 5.315081 4.282891 2.842187 2.199238 1.106209 11.770883 11.515650 10.383361 9.862101 9.267354 9.444242 10.038655 11.735214 13.345837 13.787717 12.150576 12.297273 13.052238 14.072891 7.762559 7.967195 7.057955 6.835639 11.279618 10.014561 11.724563 5.494919 5.197600 4.809270 4.471448 3.160627 2.615260 2.549188 3.108437 1.786193 1.785335 0.000000 1.4002419 0.1274498 0.1239546 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= 212 212 213 213 213 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 12880 NPrTT= 62560 LenC2= 10746 LenP2D= 33685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.27D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 214 214 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -643.984152845048 -644.097056183738 -0.112903338690 -644.396072269524 -0.299016085786 -644.404859884037 -0.008787614513 -644.411172861033 -0.006312976996 -644.411261132181 -0.000088271148 -644.411272692122 -0.000011559942 -644.411081935717 0.000190756405 -644.411082292875 -0.000000357158 -644.411082308673 -0.000000015798 -644.411082360670 -0.000000051996 -644.411082361021 -0.000000000352 -644.411082361059 -0.000000000037 -644.411082361069 -0.000000000010 -644.411082361 14 6.409403934537e+02 -3.793487337664e+03 1.349168356812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11559608e+00 2.45098603e-01 9.17148808e-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 7 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 1 1 0.001784089 -0.002607994 -0.006635059 -0.008830712 0.007755646 -0.012518128 0.004670509 -0.016576055 0.004147285 0.009792190 0.004422953 -0.005871628 -0.005096465 -0.001106198 0.017393095 -0.009814327 0.006575940 -0.002760627 -0.002988314 -0.008050749 0.008210947 -0.013727065 -0.007078184 -0.000324652 -0.002606402 -0.000438170 0.001910303 -0.000628209 -0.000265810 0.001633199 0.001864222 0.013167295 0.002261207 0.000797376 0.001123213 -0.004111358 0.000148851 -0.001335259 0.004708617 0.001768613 0.001276499 -0.004918660 0.000978625 0.000083788 -0.000139822 0.007567184 0.000177049 -0.001827556 0.003577106 -0.008184976 0.002983375 0.003280900 0.000635616 0.007958358 -0.001014541 0.007995952 0.002250618 -0.004930105 0.006331744 -0.004862368 -0.004781347 0.001380612 0.006878184 -0.004243620 -0.006840637 0.003762101 -0.005275649 -0.000607052 -0.008182491 0.009962988 0.000331133 -0.006759071 0.001008663 -0.001010231 -0.001157595 0.005517262 -0.000551967 0.001753072 0.003172644 0.004759842 -0.002013636 0.000725591 -0.000453876 -0.001729952 0.002455575 0.001300650 -0.000062476 0.003971022 0.001276844 -0.000840926 0.001471797 0.001200168 -0.002471650 0.001213555 0.000445980 -0.002614143 -0.000325557 0.001021153 0.000896226 -0.000503114 -0.001300827 0.000245812 -0.000714635 -0.003427276 0.000804810 0.002760335 -0.000740687 -0.001021728 -0.002448759 0.000584823 -0.001413302 -0.000389712 0.001694005 0.000142800 -0.000527161 -0.001396193 -0.000878057 -0.000211024 0.001555119 0.000781092 -0.000334373 -0.001711321 -0.000259869 -0.000118683 0.001989401 0.000551904 -0.000269762 -0.001871994 -0.000704870 -0.000992713 -0.000996132 -0.000149252 -0.000960530 0.000955499 0.000483674 -0.000709305 0.004293118 0.005039714 0.005150210 0.000499448 -0.002394061 -0.001197224 -0.006281901 0.001826546 0.017393095 0.004574013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.417692788907 -644.417699579849 -0.000006790942 -644.417699562872 0.000000016977 -644.417699597882 -0.000000035010 -644.417699599301 -0.000000001418 -644.417699599467 -0.000000000167 -644.417699599478 -0.000000000011 -644.417699599 7 6.407349681695e+02 -3.770986285263e+03 1.338084604833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.261521 -10.094838 -10.093481 -10.093472 -10.090208 -10.042000 -10.041780 -10.035553 -10.034224 -10.030194 -10.007796 -9.984696 -9.967814 -9.955640 -9.949149 -9.933844 -1.062635 -0.884624 -0.859781 -0.850056 -0.840218 -0.803625 -0.772027 -0.752898 -0.741242 -0.724164 -0.702007 -0.675631 -0.648100 -0.643596 -0.621627 -0.605962 -0.597247 -0.580293 -0.577519 -0.574820 -0.553570 -0.534979 -0.534221 -0.520986 -0.507706 -0.506908 -0.500511 -0.490232 -0.483342 -0.475818 -0.473986 -0.465432 -0.462091 -0.458408 -0.448035 -0.440656 -0.430782 -0.426572 -0.423502 -0.417620 -0.412386 -0.407292 -0.388420 -0.377094 -0.360563 -0.348953 -0.339439 -0.338302 -0.110954 -0.082084 -0.074344 -0.066533 -0.063314 -0.062402 -0.048934 -0.046770 -0.028633 -0.027767 -0.021218 -0.014214 -0.005859 -0.002798 0.005539 0.009803 0.014488 0.022768 0.027807 0.030919 0.035811 0.037211 0.041947 0.049223 0.053109 0.058006 0.059953 0.062589 0.071779 0.075494 0.077080 0.079454 0.085174 0.090286 0.091576 0.096789 0.097900 0.102711 0.112224 0.116308 0.117589 0.123588 0.127153 0.127949 0.132794 0.141485 0.147360 0.158375 0.161234 0.164665 0.166412 0.172120 0.176289 0.187560 0.191214 0.198957 0.204153 0.208334 0.211854 0.218093 0.222661 0.228104 0.234087 0.236581 0.253608 0.259673 0.267891 0.270803 0.282334 0.287576 0.290211 0.302715 0.310849 0.313091 0.328263 0.340034 0.350885 0.362323 0.367548 0.368713 0.372783 0.396191 0.408198 0.420168 0.427392 0.432359 0.449970 0.465225 0.467590 0.492230 0.505089 0.528662 0.613789 0.625369 0.681353 0.718213 0.729378 0.750303 0.759929 0.785014 0.794218 0.806309 0.823316 0.847236 0.851722 0.859801 0.866227 0.867420 0.879359 0.894745 0.897817 0.923142 0.929456 0.933658 0.942679 0.968611 0.973178 0.976332 0.982469 0.999303 1.003212 1.024223 1.030668 1.032473 1.043600 1.049148 1.059779 1.066642 1.074249 1.089861 1.096850 1.109580 1.128453 1.133322 1.143180 1.183457 1.211577 1.239989 1.246676 1.288737 1.298573 1.322243 1.424045 1.492898 22.309042 22.397152 22.399311 22.426428 22.449426 22.469538 22.490406 22.493867 22.518113 22.527417 22.533581 22.555007 22.576619 22.600226 22.610904 31.334994 22.049739 15.957653 15.956834 15.957493 15.957047 15.957101 15.957118 15.956200 15.956938 15.958035 15.957918 15.957985 15.958051 15.958272 15.958850 15.957608 1.739473 1.356358 1.397983 1.431441 1.410900 1.377879 1.391666 1.426380 1.382897 1.416363 1.431390 1.431918 1.253469 1.268588 1.186836 1.265921 1.213837 1.094307 1.227666 1.109951 1.029669 1.117358 1.042877 1.177601 1.092541 1.059626 1.095527 1.221846 1.276254 1.029372 1.164038 1.102878 1.172741 1.149774 1.017833 1.143572 1.312889 1.337935 1.128658 1.059778 1.284828 1.204230 1.047831 1.166755 1.054507 1.227492 1.390235 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6PY 6PZ 3 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15952 0.83074 0.82828 0.81131 0.98993 0.98954 0.98820 0.18566 0.15765 0.15188 1.17438 0.81405 0.73608 0.64247 0.83574 0.95882 0.81659 0.04392 0.21660 0.10079 1.17438 0.81407 0.73691 0.64040 0.94019 0.71386 0.95699 0.10816 0.04055 0.21994 1.17440 0.81402 0.73635 0.65366 0.74796 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0.233396 0.257594 0.256857 0.237525 0.213717 0.260175 0.232873 0.224811 0.205699 0.206377 0.266930 0.244289 0.238402 0.200539 0.201922 0.196499 0.197040 0.191750 0.192569 0.197678 0.197424 0.211159 0.225732 0.211246 1.00000 -4.19306265e+00 2.19736947e-01 6.26098687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.6577 0.5585 0.1591 10.6735 -47.6155 -90.5246 -94.6248 0.2729 -0.6661 1.3696 29.9728 -12.9363 -17.0365 0.2729 -0.6661 1.3696 -175.0495 0.8871 -3.0832 -39.9437 -9.5273 -10.3576 -34.8640 2.9219 4.7925 0.4800 -9507.4447 -725.6668 -476.1197 85.3485 26.4790 18.8967 -15.5895 40.2200 -4.5490 -1814.4766 -1808.7457 -191.6397 -6.4509 -2.1873 -2.0525 0 -644.4176996 4.361E-9 1.105E-5 22.2840359,-9.6178295,-12.6662065,0.2028975,-0.495227,1.0182426 C01 [X(C15H32N1)] -4.305396 0.1960128 0.0300758 @ -0.000004212 0.000026428 0.000032263 -0.000003074 0.000021321 0.000009569 -0.000013431 -0.000016438 -0.000012576 0.000025418 0.000006296 -0.000002726 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-0.000009532 -0.000008504 -0.000001593 -0.000007572 0.000003235 -0.000001783 0.000007866 0.000014644 0.000001873 0.000012357 -0.000008137 0.000007857 -0.000021901 0.000034876 0.000003294 -0.000006037 0.000013329 -0.000001835 -0.000006846 0.000030480 -0.000000936 -0.000010558 0.000005882 -0.000001543 -0.000010029 -0.000009407 0.000000319 0.000009977 0.000013967 0.000000251 0.000008472 -0.000007989 -0.000001280 -0.000010558 0.000008253 -0.000002346 -0.000011080 -0.000007756 0.000001625 0.000009526 -0.000005428 0.000001627 0.000008854 0.000014784 -0.000001828 -0.000011585 0.000009908 -0.000002426 0.000000872 -0.000001278 -0.000002830 -0.000011922 -0.000006377 194.16719999999992 AuxInfo=1/0/N:16,11,15,5,14,13,12,10,8,9,6,7,4,2,3,1/E:(11,12)(14,15)/CRV:16.4/rA:48N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211628 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H32N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.16719999999992 1 1 AuxInfo=1/0/N:16,11,15,5,14,13,12,10,8,9,6,7,4,2,3,1/E:(11,12)(14,15)/CRV:16.4/rA:48N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27381.inp" -scrdir="/scratch/" chk=000211628-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211628 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 14 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 1 1 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 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 1.0078250 1.0078250 2 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 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 (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| 0.000497 0.000111 0.087283 0.024981 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.831954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.7490317999 224 512 224 64 64 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 48 48 48 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 0 194.16719999999992 AuxInfo=1/0/N:16,11,15,5,14,13,12,10,8,9,6,7,4,2,3,1/E:(11,12)(14,15)/CRV:16.4/rA:48N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.550119 0.000000 1.549547 2.516371 0.000000 1.552643 2.494425 2.529406 0.000000 1.548938 2.562928 2.527732 2.556730 0.000000 2.580925 1.535997 2.963091 3.896150 3.144825 0.000000 2.581824 2.955343 1.538491 3.919540 3.124844 2.540962 0.000000 3.032121 2.544511 2.554301 4.383778 3.744792 1.545230 1.544686 0.000000 2.628679 3.926020 3.140649 1.535823 3.098607 5.192342 4.624534 5.468079 0.000000 3.964808 5.007188 4.522414 2.526451 4.522312 6.419569 6.047421 6.771444 1.552301 0.000000 2.604294 3.147387 3.935904 3.066554 1.533331 3.880070 4.558585 4.887810 3.614151 4.718861 0.000000 5.200642 6.409314 5.551172 3.918405 5.521993 7.746167 7.048982 7.975797 2.576374 1.545884 5.731162 0.000000 6.517443 7.574538 6.932536 5.100686 6.920830 8.993432 8.457082 9.285993 3.958989 2.574441 6.968991 1.545550 0.000000 7.778217 8.948215 8.069574 6.454537 8.041539 10.314188 9.557847 10.521251 5.155360 3.958318 8.116492 2.579003 1.545433 0.000000 9.087705 10.149853 9.436010 7.679753 9.418566 11.572359 10.948349 11.831810 6.501380 5.153625 9.392250 3.961513 2.579191 1.545898 0.000000 10.351898 11.500710 10.613622 9.010739 10.583606 12.882287 12.092671 13.076436 7.729659 6.495792 10.585735 5.153332 3.957329 2.574342 1.543529 0.000000 2.148463 1.101914 3.458046 2.707457 2.747484 2.203877 3.963061 3.517798 4.144619 5.060294 2.742069 6.497963 7.567157 8.976101 10.111805 11.493741 0.000000 2.130010 1.105306 2.738791 2.579055 3.476328 2.179764 3.322650 2.807755 4.056992 4.921432 4.084235 6.381331 7.427270 8.850522 9.972028 11.365391 1.786589 0.000000 2.132590 2.752465 1.105187 2.607416 3.451242 3.352313 2.183990 2.835233 3.296036 4.417500 4.715030 5.509333 6.760519 7.950760 9.233311 10.456114 3.732236 2.510388 0.000000 2.148099 3.457683 1.101751 2.777883 2.677628 3.958797 2.196893 3.518531 2.804783 4.238290 4.113023 5.002576 6.462553 7.451725 8.884958 9.962901 4.269280 3.728863 1.791231 0.000000 2.132395 2.647082 2.681468 1.105504 3.475776 4.038332 4.057377 4.358735 2.178846 2.762298 4.075333 4.204120 5.219508 6.628714 7.757336 9.135356 3.023960 2.251448 2.287440 3.097303 0.000000 2.139428 2.618296 3.456934 1.103602 2.802264 4.105687 4.692637 4.927070 2.181871 2.765256 2.728130 4.213265 5.220619 6.635754 7.757399 9.139241 2.359435 2.795180 3.585164 3.781707 1.783311 0.000000 2.131637 3.477968 2.646706 2.794558 1.102638 4.072190 3.392830 4.376162 2.757565 4.239645 2.184110 4.975534 6.455729 7.428926 8.874111 9.939773 3.755820 4.248891 3.600636 2.323270 3.749711 3.241628 0.000000 2.140273 2.750007 2.716517 3.481968 1.100347 2.741830 2.717770 3.243207 4.108992 5.575654 2.175767 6.555269 7.982580 9.074571 10.475540 11.614010 3.062690 3.757595 3.737934 2.989294 4.258111 3.759824 1.777913 0.000000 2.913504 2.192374 3.434471 4.329930 2.892499 1.106216 2.878633 2.195507 5.494196 6.807039 3.475079 8.056431 9.361511 10.627297 11.929665 13.196133 2.528635 3.103727 4.084977 4.255849 4.714067 4.440293 3.852101 2.218239 0.000000 3.504576 2.139769 3.944778 4.627430 4.129187 1.105469 3.502164 2.191623 6.037471 7.134764 4.628126 8.539678 9.696521 11.079011 12.267811 13.629190 2.513771 2.467696 4.140320 4.988015 4.626097 4.684919 5.112369 3.754931 1.765995 0.000000 3.502894 3.931997 2.139051 4.656841 4.102925 3.501605 1.105574 2.190611 5.184191 6.550365 5.586568 7.430921 8.827714 9.846259 11.240724 12.325300 4.985159 4.100014 2.459238 2.512907 4.649006 5.544319 4.178649 3.726432 3.899864 4.345218 0.000000 2.924615 3.439963 2.193133 4.363001 2.880585 2.882723 1.105822 2.193646 4.918076 6.433260 4.294027 7.332200 8.807141 9.832434 11.276108 12.360595 4.282139 4.069764 3.104590 2.506419 4.740262 5.047045 3.059514 2.196518 2.784412 3.901231 1.764179 0.000000 3.459492 2.841794 2.857726 4.545654 4.497634 2.181360 2.182457 1.108123 5.680805 6.832264 5.615953 8.078200 9.293866 10.565859 11.808784 13.086468 3.854079 2.655974 2.693443 3.870979 4.244253 5.131859 5.094980 4.181749 3.098963 2.476082 2.474792 3.097893 0.000000 4.025442 3.500281 3.506839 5.443756 4.488648 2.186985 2.184968 1.103318 6.485082 7.833095 5.589375 9.000200 10.342148 11.546741 12.882710 14.101531 4.361652 3.826936 3.850624 4.354855 5.460419 5.951025 5.102376 3.770369 2.489405 2.566101 2.565425 2.481999 1.774440 0.000000 2.910300 4.307001 2.834673 2.194481 3.467174 5.395025 4.301712 5.353572 1.106365 2.173539 4.331145 2.786998 4.232696 5.256842 6.667142 7.793961 4.765756 4.365168 2.918898 2.230819 2.541795 3.107919 2.934442 4.317947 5.749449 6.305995 4.646867 4.640937 5.514504 6.335052 0.000000 2.917979 4.292983 3.579269 2.194541 2.793036 5.449584 4.908260 5.829409 1.106670 2.172475 3.098185 2.793955 4.228548 5.259650 6.661782 7.792771 4.377793 4.672546 4.019890 3.112662 3.106588 2.546464 2.248547 3.829558 5.530907 6.353547 5.545051 4.956321 6.227378 6.766346 1.784570 0.000000 4.230083 5.071051 5.102133 2.755217 4.665785 6.551047 6.578376 7.138553 2.189920 1.109461 4.504364 2.178988 2.794445 4.239936 5.260970 6.666353 4.882572 5.039236 5.059393 4.957080 3.095769 2.531032 4.547041 5.754575 6.879706 7.174250 7.212440 6.918755 7.239067 8.197464 3.092693 2.523316 0.000000 4.220614 5.074943 4.610490 2.748286 5.095723 6.499426 6.139147 6.752174 2.190592 1.109459 5.421689 2.178365 2.805691 4.244532 5.273468 6.675304 5.223128 4.746356 4.236918 4.460216 2.519503 3.084464 4.923564 6.088624 7.051036 7.124075 6.549086 6.697322 6.631736 7.842340 2.532389 3.092521 1.778738 0.000000 3.523986 4.118048 4.671270 4.064602 2.144068 4.602762 5.120053 5.543066 4.366082 5.476877 1.104318 6.291003 7.548551 8.562467 9.865342 10.962683 3.741969 5.113142 5.565141 4.702820 5.109668 3.777075 2.491152 2.471728 3.979826 5.364406 6.114720 4.630646 6.387455 6.104381 5.006042 3.635796 5.265224 6.286609 0.000000 2.931183 3.605187 4.315973 2.797894 2.212534 4.640292 5.225732 5.624559 3.114778 3.948259 1.102618 4.923401 6.053764 7.212301 8.428476 9.641235 3.109930 4.346405 4.945226 4.381971 3.839583 2.256336 2.556287 3.114209 4.412240 5.343377 6.197986 5.089865 6.219986 6.435571 4.017125 2.546189 3.580655 4.735028 1.773463 0.000000 2.925810 2.885544 4.348550 3.477157 2.212262 3.507042 4.802089 4.776228 4.358607 5.359616 1.102946 6.522740 7.667611 8.907419 10.109447 11.370187 2.197081 3.843835 5.032474 4.764316 4.325206 2.945422 3.121289 2.554342 3.069936 4.036889 5.890510 4.614548 5.474955 5.421164 5.116543 4.020375 5.029188 5.934575 1.770959 1.794809 0.000000 5.343493 6.635001 5.794241 4.218677 5.345586 7.911146 7.219385 8.212841 2.800021 2.183382 5.417786 1.109826 2.179157 2.808317 4.247846 5.269881 6.648507 6.785501 5.956506 5.161261 4.750843 4.418848 4.697358 6.370016 8.070939 8.758633 7.665398 7.337384 8.457860 9.188385 3.105089 2.559970 2.540050 3.095982 5.803393 4.588104 6.301427 0.000000 5.346652 6.645054 5.380534 4.220546 5.738031 7.877863 6.836678 7.891094 2.811553 2.182858 6.211076 1.109624 2.179518 2.805062 4.249104 5.270153 6.907394 6.575639 5.287103 4.703942 4.400531 4.760219 5.079354 6.687819 8.228306 8.724949 7.060993 7.145950 7.954140 8.885741 2.565042 3.136118 3.095964 2.528711 6.755067 5.543467 7.052580 1.777774 0.000000 6.677799 7.613675 7.320166 5.215663 7.008069 9.083439 8.839822 9.553089 4.246758 2.805741 6.817497 2.181751 1.109939 2.178951 2.803291 4.241856 7.445964 7.504837 7.194942 6.950634 5.404184 5.098173 6.653565 8.100762 9.408525 9.722112 9.325437 9.161341 9.594699 10.616201 4.767871 4.412829 2.567246 3.138343 7.386716 5.813059 7.433189 2.532916 3.095934 0.000000 6.678021 7.619000 6.995976 5.214088 7.310379 9.051521 8.529030 9.275756 4.252896 2.802366 7.461361 2.182247 1.110006 2.178836 2.807640 4.246072 7.674035 7.311642 6.649549 6.617939 5.095137 5.392750 6.928142 8.351717 9.541309 9.688206 8.834758 9.008145 9.151180 10.353414 4.434967 4.769618 3.113895 2.575803 8.154262 6.590887 8.076892 3.096126 2.537284 1.776769 0.000000 7.876082 9.113862 8.238530 6.643583 7.922994 10.440663 9.683738 10.702702 5.272006 4.250814 7.901531 2.808627 2.182591 1.110152 2.178869 2.798361 9.089398 9.148891 8.266829 7.557987 6.990594 6.772142 7.246035 8.942785 10.640321 11.251238 10.022970 9.835650 10.859547 11.694405 5.431495 5.140530 4.441398 4.783301 8.213739 6.991675 8.750581 2.580644 3.127567 2.537733 3.096317 0.000000 7.880694 9.121821 7.957100 6.645881 8.196724 10.416977 9.406421 10.460591 5.281523 4.251427 8.467580 2.813319 2.182678 1.110000 2.179001 2.800501 9.280108 8.993999 7.801348 7.259255 6.757368 6.999245 7.504853 9.176145 10.762368 11.225457 9.573955 9.699157 10.473931 11.461325 5.147369 5.455080 4.779731 4.436314 8.915041 7.654316 9.307211 3.140576 2.582360 3.096373 2.534064 1.776599 0.000000 9.203061 10.182368 9.482724 7.754902 9.707809 11.616986 11.004083 11.823600 6.684039 5.270559 9.762126 4.250311 2.807291 2.179440 1.109160 2.180693 10.191010 9.885572 9.152479 8.998826 7.673705 7.873223 9.223103 10.758978 12.070618 12.260537 11.246611 11.433808 11.696720 12.891620 6.797473 7.017180 5.436171 5.154391 10.335133 8.820984 10.422076 4.783056 4.443782 3.126212 2.578596 3.093589 2.532464 0.000000 9.196555 10.172301 9.717643 7.750132 9.475817 11.635423 11.239701 12.035605 6.674210 5.267330 9.273473 4.245281 2.804692 2.179112 1.109086 2.180891 10.014703 10.023451 9.549584 9.239429 7.876668 7.669134 9.012118 10.558698 11.959393 12.281113 11.628937 11.547779 12.040265 13.096638 7.012966 6.773778 5.138312 5.452621 9.735140 8.250600 9.925919 4.434497 4.779645 2.571099 3.129484 2.533622 3.093371 1.774918 0.000000 10.468193 11.670299 10.787009 9.187763 10.537433 13.025363 12.237436 13.266104 7.851052 6.717874 10.462608 5.315154 4.283829 2.845702 2.199282 1.106225 11.620835 11.638089 10.741274 10.088485 9.440281 9.276843 9.849085 11.555560 13.248870 13.809634 12.512383 12.409105 13.366762 14.266524 7.957773 7.757025 6.832421 7.067305 10.733612 9.516705 11.286784 5.197334 5.494003 4.467804 4.813868 2.616803 3.169273 3.108268 2.546511 0.000000 11.262705 12.348305 11.561599 9.873406 11.539032 13.763112 13.058114 13.990855 8.657968 7.347063 11.487449 6.091246 4.774210 3.536138 2.201121 1.104797 12.304360 12.167216 11.356810 10.953702 9.946625 9.947474 10.938602 12.585729 14.104916 14.467739 13.298394 13.360493 13.961025 15.032592 8.762972 8.758492 7.439607 7.451196 11.887749 10.512043 12.226895 6.257329 6.258121 4.927134 4.931142 3.814644 3.814431 2.524098 2.527220 1.785290 0.000000 10.469823 11.675591 10.569915 9.188211 10.743263 13.004903 12.015184 13.068561 7.855256 6.717079 10.896702 5.315081 4.282891 2.842188 2.199238 1.106209 11.770883 11.515650 10.383361 9.862102 9.267354 9.444242 10.038655 11.735215 13.345838 13.787717 12.150577 12.297274 13.052239 14.072891 7.762560 7.967196 7.057955 6.835640 11.279618 10.014561 11.724563 5.494919 5.197601 4.809270 4.471448 3.160627 2.615260 2.549188 3.108438 1.786193 1.785334 0.000000 C15H32N(1+) 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 0 194.16719999999992 AuxInfo=1/0/N:16,11,15,5,14,13,12,10,8,9,6,7,4,2,3,1/E:(11,12)(14,15)/CRV:16.4/rA:48N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4002420 0.1274498 0.1239546 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= 12880 NPrTT= 62560 LenC2= 10746 LenP2D= 33685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.27D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -644.001593393743 -644.107441624541 -0.105848230798 -644.398803623882 -0.291361999341 -644.411275501777 -0.012471877895 -644.417503879140 -0.006228377364 -644.417601963897 -0.000098084757 -644.417613762642 -0.000011798745 -644.417486201317 0.000127561325 -644.417486717898 -0.000000516581 -644.417486733866 -0.000000015968 -644.417486807277 -0.000000073411 -644.417486807877 -0.000000000600 -644.417486808098 -0.000000000220 -644.417486808070 0.000000000027 -644.417486808 14 6.407357624721e+02 -3.770987133111e+03 1.338084852031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400046. IVT= 172246 IEndB= 172246 NGot= 939524096 MDV= 621819251 LenX= 621819251 LenY= 621768634 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323241644. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.42D+02 1.65D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 6.64D+00 3.00D-01. 144 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.15D-02 7.69D-03. 143 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.05D-06 1.06D-04. 43 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.97D-11 4.11D-07. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.99D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 621 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.685 -2.760 147.654 1.825 0.602 141.068 257.653 -0.767 247.273 0.033 -1.664 242.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3199S 2017-11-19T11:11:50.000+01:00 -14.26153 -10.09483 -10.09348 -10.09346 -10.09021 -10.04199 -10.04177 -10.03555 -10.03421 -10.03019 -10.00779 -9.98469 -9.96781 -9.95563 -9.94914 -9.93384 -1.06264 -0.88462 -0.85978 -0.85006 -0.84021 -0.80362 -0.77203 -0.75290 -0.74124 -0.72416 -0.70200 -0.67563 -0.64810 -0.64359 -0.62162 -0.60596 -0.59725 -0.58029 -0.57752 -0.57482 -0.55357 -0.53498 -0.53422 -0.52099 -0.50771 -0.50690 -0.50051 -0.49023 -0.48334 -0.47581 -0.47398 -0.46543 -0.46209 -0.45841 -0.44803 -0.44065 -0.43078 -0.42657 -0.42350 -0.41762 -0.41238 -0.40729 -0.38842 -0.37709 -0.36056 -0.34895 -0.33944 -0.33830 -0.11094 -0.08208 -0.07434 -0.06653 -0.06332 -0.06241 -0.04893 -0.04676 -0.02862 -0.02776 -0.02121 -0.01420 -0.00586 -0.00278 0.00554 0.00980 0.01449 0.02277 0.02781 0.03093 0.03581 0.03721 0.04196 0.04922 0.05312 0.05800 0.05996 0.06260 0.07178 0.07550 0.07708 0.07945 0.08517 0.09028 0.09157 0.09679 0.09791 0.10271 0.11223 0.11631 0.11759 0.12359 0.12716 0.12796 0.13280 0.14150 0.14737 0.15838 0.16124 0.16467 0.16641 0.17212 0.17629 0.18756 0.19122 0.19896 0.20416 0.20836 0.21187 0.21811 0.22266 0.22814 0.23410 0.23659 0.25362 0.25968 0.26789 0.27081 0.28235 0.28759 0.29023 0.30274 0.31086 0.31310 0.32827 0.34006 0.35089 0.36232 0.36756 0.36872 0.37278 0.39620 0.40820 0.42017 0.42740 0.43237 0.44995 0.46523 0.46759 0.49223 0.50509 0.52871 0.61380 0.62538 0.68135 0.71822 0.72939 0.75031 0.75992 0.78501 0.79424 0.80632 0.82331 0.84725 0.85174 0.85979 0.86622 0.86742 0.87937 0.89476 0.89783 0.92315 0.92947 0.93367 0.94268 0.96861 0.97318 0.97633 0.98247 0.99931 1.00322 1.02422 1.03067 1.03248 1.04360 1.04915 1.05979 1.06665 1.07425 1.08987 1.09686 1.10958 1.12846 1.13333 1.14319 1.18348 1.21158 1.23999 1.24669 1.28875 1.29857 1.32224 1.42405 1.49289 22.30905 22.39716 22.39932 22.42644 22.44944 22.46955 22.49042 22.49388 22.51812 22.52743 22.53358 22.55502 22.57663 22.60024 22.61092 31.33498 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 N 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 H H -0.092946 -0.339218 -0.345441 -0.347463 -0.303921 -0.444397 -0.448578 -0.399726 -0.419081 -0.376394 -0.698743 -0.386849 -0.374758 -0.354983 -0.356106 -0.689339 0.261358 0.253538 0.258282 0.262502 0.258394 0.263021 0.262218 0.257059 0.233349 0.257536 0.256843 0.237474 0.213697 0.260161 0.232843 0.224733 0.205699 0.206372 0.266899 0.244284 0.238350 0.200512 0.201897 0.196483 0.197024 0.191722 0.192545 0.197651 0.197401 0.211142 0.225719 0.211236 1.00000 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 N C C C C C C C C C C C C C C C -0.092946 0.175678 0.175343 0.173952 0.215356 0.046488 0.045739 0.074132 0.038495 0.035677 0.050790 0.015560 0.018748 0.029284 0.038946 -0.041243 1.00000 4.30620819e+00 1.76421734e-01 2.99217012e-02 2.07684951e+02 -2.75965360e+00 1.47654371e+02 1.82480125e+00 6.01931097e-01 1.41067709e+02 -47.7910 -13.7547 -9.9556 0.0003 0.0009 0.0014 6.1985 14.6007 36.6560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.5138 11.0356 36.4693 53.4408 63.3304 84.5492 102.5246 107.2357 123.0555 138.8986 155.2849 169.0236 195.8448 218.9269 228.5904 274.5680 293.8839 303.5053 330.9268 343.7961 356.2912 396.8838 437.2700 446.6471 472.0464 487.6687 502.7888 586.6890 671.4656 720.5602 729.3865 747.8234 767.8921 781.8678 785.5747 812.2933 847.8720 849.6886 872.8263 889.9231 890.0535 913.1790 933.8813 945.8337 987.2750 994.2219 1007.5577 1013.9047 1018.6429 1033.2291 1044.7627 1049.6398 1069.7769 1075.1478 1081.1166 1094.3878 1112.9940 1118.2023 1130.6136 1162.9947 1172.1219 1177.3102 1190.4714 1202.4678 1221.4509 1233.9972 1258.7755 1264.5394 1268.9525 1278.5652 1284.3841 1288.4374 1296.9357 1300.1343 1301.8490 1308.9396 1330.2279 1333.4603 1335.2778 1345.8518 1350.4909 1352.8666 1353.4494 1356.4433 1369.9945 1376.0261 1391.4691 1396.6429 1408.5857 1452.9659 1459.6258 1460.3617 1463.9498 1464.9301 1466.8549 1469.4420 1471.3269 1475.8703 1478.5753 1479.3083 1479.7855 1482.7589 1487.3161 1488.8880 1495.0287 1497.6291 2952.7840 2954.9152 2959.5505 2965.9243 2970.0670 2976.2825 2988.3766 2989.0954 2993.9964 2997.9897 3003.7980 3004.6662 3007.7700 3010.7859 3016.4786 3018.6083 3024.0623 3026.1257 3039.8394 3046.3593 3053.8092 3060.4785 3061.9549 3071.3962 3077.2891 3079.0174 3088.2291 3094.3469 3097.4001 3100.6254 3103.9068 3121.3070 1.5885 3.4723 3.5690 3.0077 1.6921 2.2956 2.7232 3.0783 1.8410 2.2126 1.9192 3.9398 2.7259 1.7993 1.1071 1.6450 2.0614 2.4663 2.1207 2.4506 2.8131 2.3494 2.6976 2.6233 2.5975 2.8076 2.5329 2.0068 3.2273 1.0627 1.0823 1.1399 1.4386 1.5089 1.3017 1.6936 1.4291 2.2171 2.0908 1.8133 1.9422 2.1798 1.5015 1.2606 2.0083 3.8867 2.4755 1.5245 1.7045 3.4137 3.3222 2.1074 2.5695 2.5628 2.3146 1.7573 1.9745 2.1181 1.6579 1.8622 1.5927 1.7757 1.5473 1.5137 1.3173 1.3536 1.2593 1.2882 1.2157 1.1495 1.0427 1.1701 1.1047 1.1294 1.2483 1.1699 1.3153 1.2668 1.3867 1.3686 1.4916 1.5827 1.4712 1.3256 1.3417 1.3158 1.2126 1.3235 1.2169 1.0779 1.0745 1.0700 1.0744 1.0783 1.0820 1.0781 1.0795 1.0761 1.0441 1.0641 1.0747 1.0854 1.0881 1.0555 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