Gaussian 09 GINC-KIMIK2029 CBGUSER 000248202 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.18949999999984 0 1 AuxInfo=1/0/N:22,17,18,21,15,16,20,7,8,10,11,19,13,9,12,14,6,4,5,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:16.3,21.1/rA:55OOO1NNNCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s1s9;s6s12;s2s3s5;s6;s6;s15;s16;s2;s19;s20;s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30358.inp" -scrdir="/scratch/" chk=000248202.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 000248202 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 40 14 19 14 7 8 9 10 11 14 13 15 16 10 23 24 11 25 26 12 27 28 29 30 31 32 13 33 34 35 17 36 37 18 38 39 41 42 43 44 45 46 20 47 48 21 49 50 22 51 52 53 54 55 1.4422 0.9871 1.3845 1.4634 1.2149 1.5012 1.5009 1.4965 1.4898 1.4923 1.4101 1.4974 1.5015 1.5001 1.5416 1.1121 1.1118 1.5422 1.1116 1.1119 1.5438 1.1131 1.1107 1.1135 1.1147 1.1143 1.1145 1.543 1.1125 1.1113 1.1113 1.5293 1.1133 1.1114 1.5295 1.1137 1.1112 1.0946 1.096 1.0985 1.0948 1.0969 1.0976 1.5248 1.1048 1.1039 1.5332 1.1113 1.1073 1.5266 1.1079 1.1086 1.096 1.096 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 14 7 7 8 10 10 11 13 13 15 4 4 4 10 10 23 4 4 4 11 11 25 4 4 4 12 12 27 5 5 5 7 7 29 5 5 5 8 8 31 1 1 1 9 9 13 6 6 6 12 12 34 2 2 3 6 6 6 17 17 36 6 6 6 18 18 38 15 15 15 41 41 42 16 16 16 44 44 45 2 2 2 20 20 47 19 19 19 21 21 49 20 20 20 22 22 51 21 21 21 53 53 54 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 40 19 8 9 9 11 14 14 15 16 16 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 13 33 13 33 33 12 34 35 34 35 35 3 5 5 17 36 37 36 37 37 18 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 22 51 52 51 52 52 53 54 55 54 55 55 109.1554 116.5646 110.3139 110.8687 110.8064 112.2602 119.1674 115.6033 111.0751 111.8859 111.7463 109.2787 108.1642 113.1507 109.392 110.0352 106.7248 109.3838 113.169 108.1497 110.0193 109.0589 106.9486 108.5577 114.2475 110.5051 108.66 109.4092 105.3554 111.8008 109.7692 106.9299 110.4647 110.2632 107.4605 111.9959 106.8575 109.5497 110.3762 110.3674 107.5376 103.0039 110.4027 107.2361 112.4297 111.9289 111.3958 107.5097 114.0704 110.4378 109.4911 109.0947 106.1689 123.0157 110.4216 126.2745 109.8691 108.4024 112.7139 109.0828 110.22 106.426 109.7776 108.3842 112.7492 109.0729 110.2456 106.4877 111.0534 112.0328 110.9162 107.8947 107.9357 106.8058 111.0324 112.0807 111.0553 107.8034 107.794 106.8625 109.3477 100.6261 108.9566 113.5051 112.7522 110.8959 111.1163 109.3468 109.8757 110.2575 110.4959 105.5988 111.4688 110.0656 109.836 109.6661 109.5847 106.0746 111.1812 111.7223 111.572 107.4429 107.3502 107.338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 19 19 14 14 14 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 15 15 15 16 16 16 13 13 13 16 16 16 13 13 13 15 15 15 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 9 9 9 33 33 33 6 6 6 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 2 2 2 47 47 47 48 48 48 19 19 19 49 49 49 50 50 50 20 20 20 51 51 51 52 52 52 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 14 14 19 19 19 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 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 13 33 3 5 20 47 48 10 23 24 10 23 24 11 25 26 11 25 26 12 27 28 12 27 28 7 29 30 7 29 30 8 31 32 8 31 32 2 3 2 3 12 34 35 12 34 35 17 36 37 17 36 37 18 38 39 18 38 39 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 1 13 33 1 13 33 1 13 33 6 34 35 6 34 35 6 34 35 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 21 49 50 21 49 50 21 49 50 22 51 52 22 51 52 22 51 52 53 54 55 53 54 55 53 54 55 165.1513 44.9062 -76.6224 -4.0085 170.173 79.5985 -160.6688 -44.0439 -60.424 -179.434 62.5525 176.4495 57.4395 -60.574 60.0239 -63.0224 178.6846 -176.8132 60.1405 -58.1525 -83.508 37.916 156.5049 153.6501 -84.9259 33.663 -52.8356 -175.7855 67.9391 86.9113 -36.0387 -152.3141 52.4851 -68.4975 175.2887 -88.7837 150.2338 34.0199 20.8269 -165.2259 159.2884 -26.7644 -91.2577 30.3512 149.8194 143.1014 -95.2896 24.1786 158.7021 39.5851 -77.9532 -75.5792 165.3037 47.7655 -75.8445 165.1144 47.4907 158.8842 39.8431 -77.7806 56.4194 178.9733 -62.3962 174.6646 -62.7815 55.849 -68.3929 54.161 172.7916 -55.6419 63.2833 -177.9807 69.2549 -171.8198 -53.0838 -173.7361 -54.8109 63.9251 167.5122 -73.6455 52.627 42.7192 161.5616 -72.166 -71.8205 47.0219 173.2943 -66.1588 169.4155 53.6224 179.4315 55.0058 -60.7874 52.8719 -71.5537 172.6531 -171.8824 67.3894 -51.8579 -53.1835 -173.9117 66.8411 63.3225 -57.4057 -176.653 -178.1156 61.2547 -58.1911 -59.4987 179.8716 60.4258 57.0907 -63.539 177.0152 169.6395 -68.4243 47.0419 58.1806 -179.8831 -64.4169 -68.9877 52.9485 168.4147 179.5947 -58.4908 57.9414 58.1901 -179.8955 -63.4633 -58.1667 63.7477 -179.8201 -179.752 60.2199 -59.9432 58.1028 -61.9253 177.9116 -57.953 -177.9812 61.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 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 55 55 55 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= 19701 NPrTT= 97581 LenC2= 15518 LenP2D= 46748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.36D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00157 0.00280 0.00314 0.00344 0.00373 0.00415 0.00425 0.00453 0.00458 0.00491 0.00534 0.00554 0.00761 0.00816 0.00984 0.01614 0.01706 0.01879 0.01931 0.02601 0.02661 0.03557 0.03680 0.03933 0.04081 0.04206 0.04280 0.04480 0.04557 0.04626 0.04832 0.04853 0.04933 0.05121 0.05313 0.05368 0.05382 0.05420 0.05448 0.05484 0.05509 0.05544 0.05565 0.05593 0.05619 0.05663 0.05701 0.05786 0.06015 0.06074 0.06935 0.07692 0.07751 0.08175 0.08304 0.08698 0.08728 0.08784 0.08890 0.08927 0.08964 0.09258 0.09420 0.09444 0.09838 0.11631 0.12053 0.12175 0.12493 0.12737 0.12838 0.12924 0.13131 0.13832 0.14462 0.15459 0.15899 0.15964 0.16001 0.16002 0.16008 0.16016 0.16026 0.16064 0.16225 0.16364 0.17680 0.17935 0.19210 0.19559 0.20285 0.21500 0.21782 0.22037 0.22591 0.22973 0.23188 0.24756 0.24806 0.25046 0.25221 0.26605 0.27199 0.27576 0.27895 0.28560 0.29353 0.29485 0.29668 0.29735 0.29936 0.30376 0.31022 0.31295 0.31907 0.32104 0.32120 0.32159 0.32227 0.32246 0.32296 0.32307 0.32354 0.32379 0.32396 0.32411 0.32419 0.32431 0.32482 0.32494 0.32518 0.32617 0.32744 0.32794 0.32838 0.32859 0.33047 0.33150 0.33160 0.33243 0.33557 0.33729 0.33884 0.33994 0.34081 0.34129 0.34149 0.34204 0.34283 0.34328 0.34416 0.36335 0.38359 0.41039 0.42097 0.49711 0.51283 0.88905 RFO step: Lambda=-1.86616521D-08. 1 2 0.00100974 0.00000042 0.00000026 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.76520 1.91509 2.66854 2.81273 2.38724 2.80816 2.80896 2.80806 2.78872 2.78898 2.60502 2.82529 2.82292 2.82081 2.91299 2.08690 2.11685 2.90957 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-0.00060 -0.00061 -0.00053 -0.00055 -0.00056 -0.00048 0.00007 0.00006 0.00009 0.00008 0.00008 0.00010 0.00011 0.00011 0.00013 0.00026 0.00026 0.00021 0.00020 0.00020 0.00014 0.00023 0.00023 0.00018 0.00032 0.00032 0.00030 0.00034 0.00034 0.00032 0.00037 0.00038 0.00036 0.00015 0.00014 0.00014 0.00013 0.00013 0.00013 0.00015 0.00014 0.00014 2.76515 1.91512 2.66858 2.81269 2.38720 2.80812 2.80893 2.80797 2.78869 2.78897 2.60506 2.82525 2.82295 2.82083 2.91300 2.08690 2.11686 2.90958 2.11596 2.08881 2.90655 2.11041 2.09047 2.07729 2.09664 2.09574 2.08201 2.93769 2.10615 2.09773 2.08735 2.90992 2.08959 2.11101 2.91012 2.08787 2.11029 2.08946 2.08790 2.08652 2.08943 2.08705 2.08642 2.89976 2.08538 2.08813 2.92368 2.09097 2.09333 2.91786 2.09663 2.09506 2.08887 2.09056 2.08995 1.77874 2.00846 1.91931 1.97040 1.96709 2.00812 2.18240 2.09167 1.95798 1.98052 1.97644 1.93163 1.90890 1.93908 1.89894 1.90451 1.87963 1.92635 1.94959 1.89784 1.90202 1.90312 1.88396 1.96367 1.96187 1.89692 1.89223 1.87939 1.86550 1.92010 1.90281 1.90605 1.93439 1.90020 1.89999 1.92217 1.90678 1.88844 1.90340 1.94105 1.90163 1.87643 1.88454 1.90796 1.97225 1.91680 1.90467 1.89539 1.97093 1.89155 1.93530 1.88966 1.87892 2.15377 1.94187 2.18753 1.97574 1.87267 1.93226 1.89608 1.92181 1.86067 1.96959 1.87825 1.93403 1.89657 1.92071 1.86056 1.92379 1.95725 1.92548 1.87598 1.89379 1.88562 1.92296 1.95551 1.92795 1.87994 1.89515 1.88044 1.94445 1.81082 1.89781 1.94864 1.93481 1.92321 1.94906 1.90100 1.90819 1.91369 1.91435 1.87605 1.96140 1.91195 1.90820 1.91018 1.91070 1.85857 1.94406 1.93730 1.93588 1.88228 1.88242 1.87931 2.64173 0.50861 -1.56149 0.05061 -3.09644 1.51331 -2.67096 -0.62413 -1.04507 -3.13695 1.07361 3.02474 0.93285 -1.13977 1.04783 -1.07118 3.13467 -3.02012 1.14406 -0.93328 -1.35576 0.78640 2.84773 2.73967 -1.40137 0.65997 -0.91131 -3.03592 1.17326 2.27839 0.15377 -1.92023 0.91794 -1.17227 3.04288 -2.26905 1.92392 -0.14411 -0.01034 3.12567 -3.10170 0.03431 -1.50795 0.64606 2.72607 2.50772 -1.62146 0.45855 2.70953 0.61787 -1.40605 -1.30403 2.88749 0.86357 -1.30016 2.89073 0.86277 2.72483 0.63254 -1.39542 0.95484 3.06055 -1.13329 3.05269 -1.12479 0.96455 -1.18412 0.92158 3.01093 -0.96390 1.12836 -3.05728 1.18311 -3.00783 -0.91028 -3.04755 -0.95530 1.14226 3.10719 -1.09824 1.03289 0.92638 3.00413 -1.14792 -1.08610 0.99165 3.12279 -0.71931 -2.89454 1.33107 -2.79236 1.31560 -0.74199 1.35290 -0.82233 -2.87991 -3.11099 1.08285 -1.01987 -1.03277 -3.12211 1.05835 0.99890 -1.09044 3.09002 -3.12704 1.06350 -1.03318 -1.04533 -3.13797 1.04853 0.98588 -1.10676 3.07974 3.08318 -1.08393 0.96139 1.06750 -3.09961 -1.05428 -1.08401 1.03207 3.07739 -3.12724 -0.99993 1.03061 1.04725 -3.10863 -1.07808 -1.00902 1.11828 -3.13436 -3.14030 1.04517 -1.04336 1.01458 -1.08314 3.11152 -1.01638 -3.11410 1.08056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.004008 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.044200e-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 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 40 14 19 14 7 8 9 10 11 14 13 15 16 10 23 24 11 25 26 12 27 28 29 30 31 32 13 33 34 35 17 36 37 18 38 39 41 42 43 44 45 46 20 47 48 21 49 50 22 51 52 53 54 55 1.4633 1.0134 1.4121 1.4884 1.2633 1.486 1.4864 1.486 1.4757 1.4759 1.3785 1.4951 1.4938 1.4927 1.5415 1.1043 1.1202 1.5397 1.1197 1.1054 1.538 1.1168 1.1062 1.0993 1.1095 1.109 1.1018 1.5546 1.1145 1.1101 1.1046 1.5399 1.1058 1.1171 1.54 1.1048 1.1167 1.1057 1.1049 1.1041 1.1057 1.1044 1.1041 1.5345 1.1035 1.105 1.5471 1.1065 1.1077 1.5441 1.1095 1.1087 1.1054 1.1063 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 14 7 7 8 10 10 11 13 13 15 4 4 4 10 10 23 4 4 4 11 11 25 4 4 4 12 12 27 5 5 5 7 7 29 5 5 5 8 8 31 1 1 1 9 9 13 6 6 6 12 12 34 2 2 3 6 6 6 17 17 36 6 6 6 18 18 38 15 15 15 41 41 42 16 16 16 44 44 45 2 2 2 20 20 47 19 19 19 21 21 49 20 20 20 22 22 51 21 21 21 53 53 54 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 40 19 8 9 9 11 14 14 15 16 16 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 13 33 13 33 33 12 34 35 34 35 35 3 5 5 17 36 37 36 37 37 18 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 22 51 52 51 52 52 53 54 55 54 55 55 101.9045 115.0742 109.9669 112.8946 112.6954 115.0554 125.0437 119.8449 112.1765 113.4703 113.2427 110.6724 109.3703 111.102 108.8026 109.1207 107.6961 110.3712 111.7026 108.7356 108.9783 109.0418 107.9451 112.512 112.4048 108.6812 108.4183 107.6832 106.8861 110.0142 109.0228 109.2066 110.8329 108.8735 108.8624 110.1321 109.2485 108.1981 109.0588 111.214 108.9565 107.5053 107.9752 109.3151 113.0067 109.8278 109.1315 108.6004 112.9229 108.3772 110.8845 108.2711 107.6541 123.4011 111.2629 125.3352 113.2064 107.2925 110.7133 108.633 110.1113 106.6081 112.851 107.6157 110.8131 108.6628 110.0481 106.6024 110.222 112.1462 110.3214 107.4846 108.5047 108.0398 110.176 112.0441 110.4658 107.7121 108.5832 107.7402 111.4135 103.747 108.7346 111.649 110.8578 110.1927 111.672 108.9207 109.3296 109.6458 109.6833 107.4924 112.3781 109.5464 109.3331 109.446 109.4744 106.4888 111.3862 110.9991 110.9172 107.8469 107.8557 107.6771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 19 19 14 14 14 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 15 15 15 16 16 16 13 13 13 16 16 16 13 13 13 15 15 15 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 9 9 9 33 33 33 6 6 6 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 2 2 2 47 47 47 48 48 48 19 19 19 49 49 49 50 50 50 20 20 20 51 51 51 52 52 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 14 14 19 19 19 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 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 9 13 33 3 5 20 47 48 10 23 24 10 23 24 11 25 26 11 25 26 12 27 28 12 27 28 7 29 30 7 29 30 8 31 32 8 31 32 2 3 2 3 12 34 35 12 34 35 17 36 37 17 36 37 18 38 39 18 38 39 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 1 13 33 1 13 33 1 13 33 6 34 35 6 34 35 6 34 35 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 21 49 50 21 49 50 21 49 50 22 51 52 22 51 52 22 51 52 53 54 55 53 54 55 53 54 151.3598 29.1396 -89.4688 2.906 -177.4108 86.6709 -153.0706 -35.7989 -59.8801 -179.7357 61.5109 173.3185 53.463 -65.2905 60.0381 -61.372 179.6052 -173.0489 65.541 -53.4819 -77.6502 45.0884 163.1911 157.0115 -80.25 37.8528 -52.2164 -173.9486 67.2199 130.5248 8.7926 -110.0389 52.5955 -67.1659 174.3448 -129.9918 110.2469 -8.2425 -0.5711 179.1047 -177.708 1.9678 -86.3998 37.0154 156.189 143.6909 -92.8938 26.2798 155.2476 35.4088 -80.5524 -74.7259 165.4353 49.4741 -74.5041 165.6187 49.4248 156.1253 36.2481 -79.9458 54.7114 175.3595 -64.9278 174.9067 -64.4451 55.2676 -67.8421 52.8061 172.5188 -55.2292 64.647 -175.1695 67.7841 -172.3396 -52.1562 -174.6109 -54.7346 65.4488 178.0779 -62.8784 59.2352 53.1265 172.1702 -65.7162 -62.1829 56.8608 178.9745 -41.2153 -165.8446 76.2636 -159.9867 75.3839 -42.5078 77.5102 -47.1192 -165.011 -178.2081 62.0818 -58.3998 -59.1389 -178.849 60.6694 57.2642 -62.4459 177.0725 -179.1704 60.9304 -59.202 -59.8977 -179.7969 60.0707 56.4805 -63.4187 176.4489 176.6378 -62.12 55.0716 61.1521 -177.6057 -60.4141 -62.1226 59.1196 176.3113 -179.1957 -57.3102 59.0327 59.9838 -178.1307 -61.7878 -57.8343 64.0512 -179.6059 -179.934 59.8758 -59.788 58.1234 -62.0667 178.2695 -58.243 -178.4331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.18949999999984 AuxInfo=1/0/N:22,17,18,21,15,16,20,7,8,10,11,19,13,9,12,14,6,4,5,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:16.3,21.1/rA:55OOO1NNNCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s1s9;s6s12;s2s3s5;s6;s6;s15;s16;s2;s19;s20;s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5665719 0.0851839 0.0829750 -13.99360 -10.02899 -9.94488 -9.93774 -9.92799 -9.92737 -9.92218 -9.92180 -9.92045 -9.92032 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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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.0248 1.2790 1.0527 2.6161 -124.5108 -135.2430 -143.3755 10.3463 -11.4603 3.8370 9.8656 -0.8666 -8.9990 10.3463 -11.4603 3.8370 -58.4428 -104.1587 -44.8464 -20.4216 13.1770 -20.0022 -2.8950 -34.4721 -18.3049 3.2558 -14138.2064 -1247.7094 -1667.1690 492.1141 253.6538 297.0127 -5.6622 299.4022 -10.7060 -2773.7953 -2822.8485 -468.0651 48.7542 97.6181 84.6040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.18949999999984 AuxInfo=1/0/N:22,17,18,21,15,16,20,7,8,10,11,19,13,9,12,14,6,4,5,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:16.3,21.1/rA:55OOO1NNNCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s1s9;s6s12;s2s3s5;s6;s6;s15;s16;s2;s19;s20;s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6742753 0.0741355 0.0726690 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= 267 267 269 269 269 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 19701 NPrTT= 97581 LenC2= 15004 LenP2D= 45299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.52D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 264 265 265 265 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1017.54888829702 -1017.72649269054 -0.177604393518 -1017.90675987130 -0.180267180762 -1016.56166263310 1.345097238202 -1017.90284523075 -1.341182597657 -1018.05759308298 -0.154747852232 -1018.05829181065 -0.000698727666 -1018.05868937400 -0.000397563346 -1018.05875132493 -0.000061950936 -1018.05863077296 0.000120551976 -1018.05862926389 0.000001509069 -1018.05863171072 -0.000002446838 -1018.05863174240 -0.000000031678 -1018.05863181628 -0.000000073877 -1018.05863181849 -0.000000002208 -1018.05863181872 -0.000000000234 -1018.05863181875 -0.000000000025 -1018.05863182 17 1.013362135379e+03 -6.193716527615e+03 2.252248671870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96608834e-01 5.03212723e-01 4.14182202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007105203 0.000283290 -0.020158529 -0.010667161 0.014079673 0.004806605 0.031567851 -0.058150583 -0.008721168 0.010114873 -0.005851415 -0.015083960 0.000750972 -0.001856716 -0.020794935 -0.001486764 -0.010901061 0.013695647 -0.009366273 -0.000553484 0.008598086 -0.006936853 0.002148149 0.008596055 -0.002577036 0.005084302 0.011262022 0.001549786 0.009626606 0.011219839 0.002777360 -0.007880147 0.011789007 0.005525558 -0.011148230 -0.005287942 0.004472328 0.004695323 -0.001429795 -0.037456328 0.040916841 0.021648695 0.004014301 0.004409684 -0.009493962 -0.001363960 0.009502384 -0.003404191 -0.000211466 0.003756067 0.000201802 -0.002608359 -0.001204079 -0.001778033 -0.003482373 0.004518029 -0.000272235 0.002602175 -0.004493668 -0.001450900 0.002081503 0.000544506 0.001441330 0.004662282 -0.000396002 -0.003863138 0.002857426 -0.002998171 0.001069360 0.002567942 -0.003205785 -0.002860492 0.003092668 0.002300941 -0.002655071 0.001789467 0.002994778 0.000820403 0.002550193 0.002234584 0.001738082 -0.000753678 0.002253892 0.004285489 -0.003801144 -0.008600991 -0.000784880 0.000729854 -0.000995857 -0.005779940 0.001067663 0.000327657 -0.005793956 -0.001934130 0.007919619 -0.000696862 0.001735767 -0.004149799 0.007027028 -0.001000127 0.002650201 0.002377083 0.000509890 0.005271247 -0.001329862 -0.003951534 -0.002221259 -0.001720746 -0.000584868 -0.003751698 0.001508165 0.004222191 -0.003099840 -0.002402547 0.002195055 -0.002131556 0.002547437 -0.004904263 0.003093274 0.004741406 0.000626282 0.004307675 0.006208952 -0.005506472 -0.000968595 0.001757876 0.002815540 0.000475108 -0.003466433 -0.006340821 -0.004115977 0.000298055 0.003121409 -0.004044176 -0.001179498 -0.000570293 0.005152586 -0.001126563 0.007250537 -0.001327045 -0.003187965 0.002886891 -0.000419971 -0.001344794 0.002331701 0.002665165 0.002140624 0.000817486 0.003528442 0.001337635 -0.000517525 0.001060313 0.000287373 -0.000248483 -0.000515550 0.000335586 0.005987405 0.001297072 -0.002582852 -0.004633867 0.003849812 -0.003003419 -0.001265375 -0.005965567 -0.000084975 0.058150583 0.008678458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.07748336717 -1018.07751408366 -0.000030716494 -1018.07751404347 0.000000040192 -1018.07751422458 -0.000000181109 -1018.07751423514 -0.000000010560 -1018.07751424223 -0.000000007093 -1018.07751424271 -0.000000000481 -1018.07751424273 -0.000000000021 -1018.07751424 8 1.012974992447e+03 -6.116733672103e+03 2.213895564999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787272 -18.730687 -18.727893 -14.028186 -14.003756 -13.995039 -10.030274 -9.942590 -9.938233 -9.931456 -9.928975 -9.927738 -9.926551 -9.924655 -9.924121 -9.918654 -9.915483 -9.893133 -9.889902 -9.888774 -9.887510 -9.880671 -0.992085 -0.910385 -0.906379 -0.870800 -0.839275 -0.831437 -0.719446 -0.701887 -0.695841 -0.693896 -0.674060 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0.239880 0.242218 0.250291 0.258148 0.265315 0.270809 0.274699 0.278940 0.280838 0.288969 0.298697 0.300638 0.305341 0.308262 0.312813 0.315578 0.323273 0.327601 0.332137 0.338095 0.340042 0.344043 0.354632 0.359465 0.362961 0.371460 0.374769 0.385859 0.392805 0.396807 0.409275 0.413690 0.418490 0.423577 0.429872 0.438757 0.447889 0.453052 0.456387 0.460645 0.472373 0.477079 0.486201 0.494578 0.502267 0.508829 0.513500 0.527527 0.531469 0.545790 0.574833 0.592334 0.631125 0.635277 0.668707 0.698295 0.703598 0.720429 0.759449 0.761827 0.790971 0.805873 0.817357 0.822638 0.845015 0.847382 0.852299 0.863283 0.869639 0.881586 0.883534 0.886585 0.900212 0.901293 0.911979 0.930211 0.936150 0.945555 0.948890 0.955146 0.978466 0.986763 0.990806 1.006252 1.018159 1.020131 1.026660 1.038751 1.043572 1.049143 1.050991 1.055636 1.072480 1.084641 1.087668 1.094101 1.098863 1.107153 1.112258 1.124392 1.134120 1.138981 1.156313 1.172276 1.176112 1.181793 1.192001 1.195928 1.203978 1.218319 1.230561 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PT8064.800S 2018-01-27T21:40:38.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13229 0.85952 0.94009 0.90970 1.07179 1.31551 1.07230 0.28580 0.50641 0.36450 1.13230 0.85939 0.94252 0.88283 1.05492 1.12524 1.27226 0.25769 0.28981 0.47002 1.13241 0.85927 0.96761 0.83410 1.19461 1.13425 1.09530 0.35382 0.28697 0.39240 1.15952 0.83076 0.83708 0.78609 1.00308 0.88837 1.08472 0.19425 0.03608 0.28058 1.15931 0.83094 0.82881 0.73204 0.93290 0.93862 1.17224 0.06581 0.06397 0.41241 1.15952 0.83076 0.83566 0.79019 0.89184 1.00100 1.08247 0.06482 0.18175 0.29807 1.17434 0.81416 0.73309 0.62092 0.88336 0.84394 0.90158 0.14857 0.11362 0.12025 1.17435 0.81418 0.73350 0.61817 0.89041 0.83496 0.90149 0.16560 0.10894 0.12514 1.17435 0.81409 0.73336 0.64668 0.85936 0.93156 0.83645 0.11217 0.15259 0.11909 1.17431 0.81418 0.73016 0.65636 0.89957 0.83119 0.90273 0.13285 0.13644 0.14053 1.17432 0.81418 0.72925 0.65681 0.89200 0.83472 0.90466 0.14408 0.13237 0.14145 1.17447 0.81397 0.74939 0.52575 0.86359 0.92286 0.75125 0.05707 0.17856 0.02580 1.17434 0.81416 0.73284 0.63645 0.83526 0.86239 0.93471 0.06452 0.11770 0.23213 1.17443 0.81427 0.79784 0.14205 0.87657 0.83178 0.79526 0.04999 0.08486 0.14733 1.17436 0.81424 0.73457 0.61724 0.92453 0.85944 0.83604 0.16750 0.07905 0.11821 1.17436 0.81424 0.73429 0.61378 0.81850 0.90380 0.89909 0.09594 0.15789 0.11262 1.17423 0.81432 0.72781 0.66924 0.90680 0.88457 0.92988 0.19145 0.16103 0.23230 1.17423 0.81432 0.72787 0.67474 0.92167 0.92462 0.87441 0.22198 0.22272 0.13545 1.17444 0.81410 0.75143 0.61326 0.68765 0.97142 0.92291 0.06408 0.20207 0.10456 1.17427 0.81425 0.72737 0.59957 0.88496 0.93268 0.85707 0.10030 0.19879 0.05875 1.17427 0.81430 0.72371 0.60633 0.87506 0.91391 0.87480 0.11787 0.18291 0.07436 1.17423 0.81435 0.72653 0.67458 0.92367 0.92209 0.87340 0.22775 0.22921 0.13528 0.51366 0.27737 0.51213 0.27995 0.51286 0.27810 0.51288 0.27148 0.51079 0.26281 0.51279 0.28252 0.50443 0.25125 0.50973 0.27509 0.50999 0.26656 0.50433 0.25110 0.51944 0.28413 0.51062 0.26137 0.51246 0.27789 0.51455 0.27620 0.51478 0.28762 0.51475 0.28162 0.51536 0.28764 0.48216 0.16669 0.51399 0.27198 0.51633 0.27274 0.51064 0.25913 0.51388 0.27066 0.51488 0.25818 0.51237 0.26792 0.51597 0.27013 0.51209 0.26207 0.50860 0.24864 0.51171 0.28905 0.51474 0.29143 0.51368 0.28461 0.51530 0.26533 0.51476 0.27162 0.51418 0.26704 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 52 53 54 55 O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457931 -0.286981 -0.250750 -0.100524 -0.137050 -0.136074 -0.353834 -0.366735 -0.379697 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0.59233 0.63112 0.63528 0.66871 0.69829 0.70360 0.72043 0.75945 0.76183 0.79097 0.80587 0.81736 0.82264 0.84501 0.84738 0.85230 0.86328 0.86964 0.88159 0.88353 0.88659 0.90021 0.90129 0.91198 0.93021 0.93615 0.94555 0.94889 0.95515 0.97847 0.98676 0.99081 1.00625 1.01816 1.02013 1.02666 1.03875 1.04357 1.04914 1.05099 1.05564 1.07248 1.08464 1.08767 1.09410 1.09886 1.10715 1.11226 1.12439 1.13412 1.13898 1.15631 1.17228 1.17611 1.18179 1.19200 1.19593 1.20398 1.21832 1.23056 1.26325 1.29441 1.30950 1.32420 1.34506 1.37501 1.40822 1.43275 1.48140 1.50305 1.51714 1.55514 1.69860 1.75244 1.76347 22.37919 22.47486 22.48914 22.50567 22.54029 22.55197 22.56764 22.57705 22.60209 22.62672 22.63795 22.63974 22.64123 22.66450 22.66597 22.66863 31.50565 31.52871 31.53902 41.53561 41.56158 41.56772 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 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1S|2S|55 H 1S|2S 1.13235 0.85945 0.94300 0.92478 0.99385 1.32912 1.11310 0.23509 0.53147 0.40055 1.13236 0.85936 0.94468 0.90041 1.01859 1.11782 1.28758 0.24913 0.31491 0.48757 1.13250 0.85921 0.96953 0.85879 1.21594 1.08409 1.08675 0.38997 0.29341 0.41837 1.15941 0.83089 0.82887 0.76405 0.94694 0.89691 1.16374 0.11914 0.03249 0.35839 1.15913 0.83118 0.81640 0.67786 0.94244 0.95636 1.19839 0.05533 0.07620 0.43286 1.15942 0.83091 0.82457 0.77277 0.92582 0.91603 1.15773 0.10269 0.08095 0.41155 1.17433 0.81417 0.73195 0.62518 0.87268 0.85307 0.90824 0.09787 0.11390 0.15006 1.17434 0.81418 0.73313 0.62100 0.88713 0.83912 0.90464 0.12786 0.10082 0.14540 1.17435 0.81411 0.73439 0.63050 0.83447 0.93036 0.86601 0.08058 0.17241 0.14948 1.17429 0.81420 0.73194 0.64184 0.90330 0.82411 0.91801 0.10903 0.11840 0.15940 1.17429 0.81418 0.73125 0.64102 0.88722 0.83755 0.92029 0.10130 0.11883 0.16267 1.17445 0.81402 0.74370 0.53463 0.81982 0.92381 0.79577 0.02592 0.17843 0.04590 1.17435 0.81416 0.73372 0.62802 0.80816 0.90557 0.91497 0.07278 0.15815 0.18372 1.17450 0.81437 0.79683 0.13713 0.86153 0.82286 0.79014 0.05796 0.07655 0.16472 1.17436 0.81425 0.73399 0.61546 0.91733 0.80726 0.89547 0.13959 0.05633 0.15014 1.17436 0.81425 0.73447 0.61334 0.85989 0.87250 0.88739 0.12511 0.09754 0.14578 1.17425 0.81434 0.72603 0.68271 0.88825 0.89502 0.92394 0.16562 0.18290 0.22642 1.17425 0.81435 0.72648 0.68141 0.91376 0.89684 0.89616 0.21362 0.17994 0.17339 1.17445 0.81413 0.74847 0.61982 0.65738 0.98509 0.93006 0.03958 0.18878 0.12712 1.17429 0.81426 0.72823 0.59954 0.86829 0.93219 0.86444 0.07795 0.20298 0.08882 1.17430 0.81432 0.72374 0.61146 0.85621 0.92033 0.87469 0.08944 0.18356 0.09809 1.17426 0.81437 0.72518 0.68513 0.91218 0.91857 0.86879 0.21524 0.23157 0.14336 0.51667 0.27384 0.50933 0.29802 0.50972 0.29790 0.51535 0.26932 0.51095 0.27063 0.51393 0.27518 0.50923 0.23657 0.51201 0.27535 0.51205 0.26995 0.50715 0.24096 0.52070 0.30227 0.51237 0.25883 0.51572 0.27894 0.51764 0.26896 0.51287 0.28930 0.51781 0.27450 0.51332 0.28839 0.46157 0.18411 0.50913 0.27715 0.51220 0.27814 0.50878 0.26275 0.50939 0.27823 0.51181 0.26949 0.50908 0.26589 0.51621 0.27176 0.50949 0.26137 0.51120 0.26091 0.51212 0.29067 0.51396 0.29590 0.51331 0.28345 0.51128 0.27222 0.51076 0.27958 0.51059 0.27391 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 52 53 54 55 O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.462769 -0.312405 -0.308567 -0.100832 -0.146143 -0.182440 -0.341456 -0.347633 -0.386653 -0.394517 -0.388604 -0.056460 -0.393616 0.303421 -0.304186 -0.324629 -0.679482 -0.670193 -0.284876 -0.350991 -0.346146 -0.688650 0.209488 0.192656 0.192378 0.215327 0.218425 0.210893 0.254204 0.212635 0.218002 0.251888 0.177026 0.228800 0.205339 0.213396 0.197829 0.207685 0.198291 0.354321 0.213717 0.209656 0.228472 0.212379 0.218702 0.225023 0.212022 0.229136 0.227895 0.197210 0.190143 0.203232 0.216496 0.209658 0.215504 0.00000 -7.00844518e-01 6.94181765e-01 9.32666739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7814 1.7644 2.3706 3.4505 -126.8588 -135.7383 -142.4446 10.7461 -15.9417 5.1168 8.1551 -0.7244 -7.4307 10.7461 -15.9417 5.1168 -25.0130 -90.5303 -7.5264 -32.3618 20.6823 51.7729 20.2253 -38.3074 -6.7351 -6.3493 -16417.7416 -1450.6471 -1084.5012 582.5207 263.6653 390.9300 -17.6038 471.9945 -26.3299 -3218.5075 -3198.6819 -420.7461 74.9735 136.7105 133.0667 0 -1018.0775142 9.312E-9 1.021E-5 6.0630914,-0.5385512,-5.5245401,7.9894682,-11.8522754,3.8042165 C01 [X(C16H33N3O3)] -0.7008445 0.6941818 0.9326667 @ 0.000026968 -0.000008188 0.000004199 0.000014776 0.000014331 -0.000020941 -0.000007355 0.000017994 0.000011223 -0.000010634 0.000003509 -0.000016782 -0.000021495 0.000016465 -0.000003290 0.000026350 -0.000010593 0.000000711 -0.000004006 -0.000008602 0.000001406 0.000002534 0.000001913 0.000020427 0.000035759 -0.000012196 0.000029109 0.000002932 -0.000002052 0.000002677 0.000003144 -0.000009376 0.000000442 -0.000011461 0.000011428 -0.000044144 -0.000006817 -0.000007587 0.000013353 0.000021454 -0.000035323 0.000009060 -0.000003732 0.000026216 0.000004699 -0.000018815 -0.000003812 0.000003901 -0.000000504 0.000002389 -0.000013151 0.000002164 -0.000006860 -0.000002792 -0.000022166 0.000008640 0.000020562 -0.000001582 0.000006554 0.000001051 0.000003566 -0.000003327 -0.000007028 0.000005058 -0.000000254 -0.000000379 0.000001815 0.000000228 -0.000004024 0.000000293 -0.000002120 -0.000005119 0.000001323 -0.000006533 0.000001364 0.000002539 -0.000003047 0.000006067 -0.000003570 -0.000006980 -0.000002638 -0.000004609 -0.000004245 0.000002735 -0.000000312 0.000003675 -0.000003906 -0.000001470 0.000008890 0.000003407 -0.000001483 0.000003184 0.000007272 -0.000001139 0.000003580 0.000009823 0.000001785 -0.000005006 0.000001671 -0.000002311 0.000001445 0.000000217 0.000004628 -0.000002567 -0.000000612 0.000002725 0.000000662 -0.000007780 -0.000000036 0.000001627 -0.000014881 -0.000003060 0.000006610 0.000002141 0.000001571 0.000009417 -0.000002412 -0.000038514 0.000005588 0.000002877 -0.000004177 0.000003453 -0.000009481 -0.000002141 -0.000003232 -0.000010139 -0.000000519 -0.000003395 -0.000005598 0.000001313 0.000000753 0.000005111 0.000001026 -0.000000993 0.000008008 0.000001088 -0.000002892 0.000005281 0.000004682 0.000003885 -0.000002718 0.000006000 0.000005356 -0.000002050 -0.000004822 -0.000001615 0.000005512 -0.000000117 -0.000006426 -0.000003827 0.000000779 0.000003386 -0.000002554 -0.000000143 0.000002888 0.000002174 -0.000000165 -0.000005610 -0.000001356 0.000000725 -0.000006782 -0.000001516 0.000000161 -0.000004454 0.000002638 282.18949999999984 AuxInfo=1/0/N:22,17,18,21,15,16,20,7,8,10,11,19,13,9,12,14,6,4,5,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:16.3,21.1/rA:55OOO1NNNCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s1s9;s6s12;s2s3s5;s6;s6;s15;s16;s2;s19;s20;s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000248202 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C16H33N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.18949999999984 0 1 AuxInfo=1/0/N:22,17,18,21,15,16,20,7,8,10,11,19,13,9,12,14,6,4,5,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:16.3,21.1/rA:55OOO1NNNCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s1s9;s6s12;s2s3s5;s6;s6;s15;s16;s2;s19;s20;s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31368.inp" -scrdir="/scratch/" chk=000248202-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 000248202 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000475 0.000089 0.080650 0.023382 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.734676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.7855574077 286 660 286 87 87 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 55 55 55 1.00e+00 60 F C16H33N3O3 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 0 0 0 0 282.18949999999984 AuxInfo=1/0/N:22,17,18,21,15,16,20,7,8,10,11,19,13,9,12,14,6,4,5,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:16.3,21.1/rA:55OOO1NNNCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s1s9;s6s12;s2s3s5;s6;s6;s15;s16;s2;s19;s20;s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;s15;s16;s16;s1;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6742752 0.0741355 0.0726690 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= 19701 NPrTT= 97581 LenC2= 15004 LenP2D= 45299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.52D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 265 265 265 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1017.57707946366 -1017.56530763324 0.011771830415 -1017.90000095583 -0.334693322585 -1017.76674643064 0.133254525187 -1018.03644257697 -0.269696146329 -1018.07634600394 -0.039903426976 -1018.07733300914 -0.000987005196 -1018.07748790611 -0.000154896973 -1018.07751633110 -0.000028424985 -1018.07755550718 -0.000039176080 -1018.07755520267 0.000000304511 -1018.07755625670 -0.000001054031 -1018.07755643536 -0.000000178662 -1018.07755647851 -0.000000043146 -1018.07755648283 -0.000000004324 -1018.07755648303 -0.000000000198 -1018.07755648306 -0.000000000035 -1018.07755648 17 1.012974881348e+03 -6.116733442827e+03 2.213895447588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290133. IVT= 267964 IEndB= 267964 NGot= 939524096 MDV= 97053772 LenX= 97053772 LenY= 96971535 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= 41041 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854038265. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.21D+02 5.34D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 5.03D+01 2.14D+00. 165 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 9.86D-02 3.15D-02. 165 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.55D-05 4.79D-04. 72 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.13D-09 5.16D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.32D-13 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 735 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.000 -2.700 188.843 -1.165 -2.687 170.226 352.136 6.743 322.722 2.550 -3.531 281.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5293.400S 2018-01-27T22:03:05.000+01:00 -18.78726 -18.73068 -18.72790 -14.02819 -14.00375 -13.99502 -10.03028 -9.94258 -9.93824 -9.93146 -9.92898 -9.92774 -9.92655 -9.92466 -9.92413 -9.91866 -9.91549 -9.89313 -9.88990 -9.88877 -9.88752 -9.88066 -0.99208 -0.91038 -0.90639 -0.87081 -0.83928 -0.83144 -0.71944 -0.70189 -0.69585 -0.69390 -0.67406 -0.65574 -0.63298 -0.60124 -0.59289 -0.57433 -0.56681 -0.54198 -0.52596 -0.51923 -0.50415 -0.48625 -0.47274 -0.44668 -0.43762 -0.42871 -0.42562 -0.42200 -0.41937 -0.41520 -0.40486 -0.40394 -0.39316 -0.39014 -0.38803 -0.38155 -0.37942 -0.36708 -0.36156 -0.35743 -0.34782 -0.34277 -0.34027 -0.33166 -0.33005 -0.32552 -0.32236 -0.31724 -0.31587 -0.31479 -0.30912 -0.30405 -0.30283 -0.29706 -0.29308 -0.29092 -0.28330 -0.27674 -0.26002 -0.23438 -0.21525 -0.20334 -0.19636 -0.18194 -0.16907 0.00484 0.04911 0.06015 0.07836 0.08147 0.08193 0.08574 0.08814 0.09358 0.09623 0.09966 0.10249 0.10716 0.10912 0.11521 0.12084 0.12414 0.13031 0.13484 0.13769 0.13879 0.14253 0.14569 0.14803 0.15386 0.15464 0.15899 0.16064 0.16368 0.16568 0.17018 0.17255 0.17687 0.17871 0.17964 0.18084 0.18352 0.18476 0.18871 0.19099 0.19448 0.19909 0.19930 0.20371 0.20665 0.21126 0.21587 0.22697 0.23045 0.23227 0.23691 0.23988 0.24221 0.25028 0.25814 0.26532 0.27079 0.27469 0.27894 0.28083 0.28897 0.29869 0.30064 0.30534 0.30827 0.31281 0.31557 0.32328 0.32760 0.33214 0.33808 0.34004 0.34404 0.35461 0.35947 0.36297 0.37147 0.37477 0.38583 0.39280 0.39680 0.40929 0.41368 0.41848 0.42358 0.42987 0.43875 0.44788 0.45306 0.45640 0.46067 0.47237 0.47706 0.48619 0.49456 0.50225 0.50883 0.51345 0.52747 0.53146 0.54579 0.57481 0.59232 0.63112 0.63527 0.66871 0.69828 0.70363 0.72046 0.75946 0.76182 0.79098 0.80588 0.81734 0.82264 0.84500 0.84737 0.85230 0.86328 0.86961 0.88160 0.88354 0.88658 0.90021 0.90129 0.91197 0.93018 0.93615 0.94555 0.94889 0.95515 0.97846 0.98676 0.99081 1.00628 1.01815 1.02012 1.02667 1.03875 1.04359 1.04913 1.05100 1.05564 1.07248 1.08464 1.08767 1.09410 1.09887 1.10716 1.11226 1.12440 1.13413 1.13898 1.15631 1.17227 1.17612 1.18180 1.19201 1.19594 1.20398 1.21832 1.23056 1.26324 1.29441 1.30948 1.32419 1.34506 1.37500 1.40822 1.43275 1.48138 1.50304 1.51713 1.55517 1.69863 1.75245 1.76350 22.37919 22.47485 22.48914 22.50567 22.54028 22.55196 22.56763 22.57706 22.60209 22.62671 22.63795 22.63974 22.64123 22.66450 22.66597 22.66862 31.50564 31.52871 31.53903 41.53562 41.56157 41.56772 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 52 53 54 55 O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.462754 -0.312416 -0.308566 -0.101011 -0.145928 -0.182323 -0.341245 -0.347397 -0.386675 -0.394608 -0.388807 -0.056659 -0.393393 0.303152 -0.304389 -0.324650 -0.679390 -0.670281 -0.284696 -0.351041 -0.346200 -0.688558 0.209479 0.192690 0.192355 0.215287 0.218433 0.210902 0.254194 0.212666 0.218048 0.251952 0.177063 0.228741 0.205334 0.213446 0.197872 0.207685 0.198280 0.354310 0.213712 0.209636 0.228455 0.212397 0.218715 0.225041 0.211985 0.229092 0.227890 0.197197 0.190144 0.203239 0.216482 0.209631 0.215485 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 O N N N C C C C C C C C C C C C C C C C -0.108444 -0.312416 -0.308566 -0.101011 -0.145928 -0.182323 0.060925 0.060244 0.042659 0.072252 0.081193 0.120403 0.040683 0.303152 0.106929 0.081315 -0.027586 -0.014128 0.156381 0.074045 0.047182 -0.046960 0.00000 7.85682650e-01 6.91453592e-01 -8.65289089e-01 2.69999782e+02 -2.70030108e+00 1.88843197e+02 -1.16543394e+00 -2.68725085e+00 1.70225794e+02 -5.6478 -3.1942 -0.0011 0.0005 0.0010 5.2445 9.1652 16.4081 17.4442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8516 15.5273 16.7419 31.7228 37.2201 55.1660 60.0395 63.9864 73.5751 82.3396 93.5111 99.4597 112.0076 143.3687 162.7259 174.0522 192.5066 209.5428 224.9873 228.9482 244.6169 261.3591 282.1068 284.0979 304.7221 308.1173 322.4966 357.8976 380.0532 396.2287 403.9106 423.2426 441.5074 448.1227 470.6373 486.8897 539.1522 558.4742 577.8862 629.2693 691.3322 729.5202 735.7165 744.3167 749.2931 772.0884 795.6562 799.1470 805.7874 838.1486 839.8640 885.4951 893.0008 903.0652 926.0550 938.2691 955.0969 984.7945 993.1736 999.5052 1033.8415 1039.4193 1049.6675 1059.4014 1060.9947 1063.6715 1072.7045 1076.0061 1080.5339 1087.8198 1098.1888 1109.4044 1116.6557 1137.3932 1142.0169 1163.1236 1165.9632 1196.9442 1198.7799 1207.7668 1218.0770 1228.1176 1239.1246 1256.1422 1271.0111 1277.2021 1278.5623 1286.4789 1288.4284 1288.7850 1290.4183 1292.3767 1301.5647 1329.4331 1339.7591 1344.7368 1346.5362 1357.5864 1359.8557 1361.3799 1369.4245 1371.5584 1385.4206 1390.8474 1391.0566 1391.8520 1410.7013 1417.2755 1453.3603 1453.8315 1456.2696 1460.1910 1463.4485 1466.5031 1467.8127 1469.1247 1470.0490 1474.0090 1475.0155 1476.8152 1477.2936 1478.5340 1484.6971 1488.2883 1490.9693 1640.4771 2856.4921 2864.9217 2887.7027 2894.9523 2896.5001 2909.2870 2963.2751 2967.8578 2972.5153 2975.4277 2977.1590 2985.9051 2986.9149 2988.9774 3012.9922 3018.4426 3029.8418 3032.2047 3040.4856 3042.3201 3047.2888 3050.1428 3058.0893 3072.7088 3075.4110 3079.8634 3082.3270 3090.8086 3092.1341 3093.7160 3095.4185 3118.1839 3183.9660 3.9762 3.3940 4.1804 4.2637 3.4380 1.9036 2.4807 4.0815 2.8303 2.0619 3.9668 3.6643 3.0189 2.4984 2.6282 2.5883 3.4254 1.3388 3.9613 1.1361 1.5379 2.2554 2.1783 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