Gaussian 09 GINC-KIMIK2125 CBGUSER 000036997 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:11,25,14,23,24,18,19,12,13,21,22,15,17,8,9,16,5,20,6,10,7,4,2,3,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,25.1/rA:51O1NNCCC3C3CCC3CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s2;s2;s3s6;s4;s8;s9;s12s13;s6;s3;s10;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-764.inp" -scrdir="/scratch/" chk=000036997.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 7 5 8 9 7 10 16 5 6 7 11 26 27 10 15 12 28 29 13 30 31 17 32 33 34 14 35 36 14 37 38 39 40 18 41 20 42 43 19 44 19 45 46 21 22 23 47 24 48 25 49 25 50 51 1.2229 1.4595 1.4712 1.4615 1.4019 1.4007 1.4437 1.5284 1.5089 1.5479 1.5285 1.0989 1.0994 1.3957 1.3855 1.5354 1.0854 1.0934 1.5334 1.098 1.0971 1.3847 1.1026 1.0904 1.094 1.5215 1.0964 1.098 1.5307 1.0967 1.0972 1.0956 1.0974 1.3972 1.0798 1.5056 1.0979 1.0961 1.3964 1.0818 1.4047 1.0868 1.0868 1.3878 1.3879 1.3949 1.0862 1.3948 1.0834 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 7 10 5 5 5 6 6 7 2 2 2 4 4 26 4 4 10 1 1 3 2 2 2 12 12 28 2 2 2 13 13 30 3 3 6 4 4 4 32 32 33 8 8 8 14 14 35 9 9 9 14 14 37 12 12 12 13 13 39 6 6 18 3 3 3 20 20 42 10 10 19 15 15 19 17 17 18 16 16 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 9 10 16 16 6 7 11 7 11 11 4 26 27 26 27 27 10 15 15 3 4 4 12 28 29 28 29 29 13 30 31 30 31 31 6 17 17 32 33 34 33 34 34 14 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 18 41 41 20 42 43 42 43 43 19 44 44 19 45 45 18 46 46 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51 111.0974 111.8556 112.0107 111.432 125.2877 123.2803 111.803 109.5764 111.5124 102.1439 111.8213 109.5656 110.8428 111.2383 109.1339 110.7405 108.775 105.9516 109.7903 129.5811 120.6286 127.7862 125.0461 107.1677 113.9038 110.706 112.9161 101.9445 104.1435 112.6073 110.1332 110.7974 110.9802 110.2844 107.8046 106.7473 109.4661 128.7072 121.8267 107.6092 117.1086 113.6882 100.8169 102.2405 113.1433 111.5397 110.1486 109.4772 110.23 108.6953 106.6123 113.302 108.5929 110.0397 109.6067 108.6337 106.4397 111.0521 110.6369 109.1248 110.0291 109.2928 106.5902 118.32 123.8355 117.8357 111.8716 107.9875 110.7486 108.976 111.4308 105.5538 117.7826 122.9679 119.2181 120.7181 119.7559 119.5251 120.7239 119.7502 119.5239 119.4951 119.4986 121.0063 119.5 121.1917 119.3083 119.4916 121.9516 118.5389 119.9997 119.9989 120.0014 120.0022 120.0176 119.9793 120.0002 120.002 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 10 10 16 16 7 7 16 16 7 7 7 10 10 10 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 6 6 11 11 5 5 5 6 6 6 7 7 7 4 4 15 15 4 4 10 10 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 6 6 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 6 6 41 41 3 3 42 42 43 43 10 10 44 44 15 15 45 45 16 16 22 22 16 16 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 26 27 4 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 4 1 4 6 17 6 17 20 42 43 20 42 43 2 26 27 2 26 27 2 26 27 10 15 10 15 10 15 1 3 1 3 1 3 32 33 34 32 33 34 32 33 34 3 17 3 17 18 41 18 41 14 35 36 14 35 36 14 35 36 14 37 38 14 37 38 14 37 38 19 44 19 44 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 19 45 19 45 21 22 21 22 21 22 18 46 18 46 17 46 17 46 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51 -60.9053 62.7715 179.3184 173.1103 -63.2129 53.334 -156.1333 89.6904 -37.6079 -30.235 -144.4113 88.2904 -168.8831 68.8258 -49.5834 65.6339 -56.6572 -175.0664 -179.9796 0.0152 0.0097 -179.9956 -0.0083 179.9808 -179.9978 -0.0088 90.0044 -29.9117 -145.0292 -90.0075 150.0763 34.9588 -58.9836 177.0545 61.0072 -171.4868 64.5513 -51.496 67.0321 -56.9298 -172.9771 -117.0682 62.9396 0.0109 -179.9813 117.0855 -62.9067 -61.3514 118.6537 179.9795 -0.0154 61.2942 -118.7007 150.5501 -96.8882 38.083 -83.4443 29.1174 164.0886 29.0627 141.6244 -83.4044 -0.0025 -179.9925 179.9905 0.0005 -179.9988 1.1081 0.0098 -178.8834 -30.3383 -153.077 90.0007 88.9408 -33.7979 -150.7202 -153.7682 83.4931 -33.4292 -37.1215 -159.1522 84.7096 85.4719 -36.5588 -152.697 -158.3377 79.6316 -36.5065 -179.9957 -2.0515 -0.0078 177.9364 56.4362 178.9238 -64.1064 179.1283 -58.3841 58.5857 -64.3609 58.1267 175.0965 -22.0322 -144.8711 98.411 99.4311 -23.4078 -140.1257 -144.6462 92.5149 -24.2029 -0.0127 -179.66 178.9476 -0.6997 -89.9785 89.9988 29.3566 -150.6661 145.434 -34.5887 0.0048 179.4855 -178.019 1.4616 0.0054 -179.4764 179.6536 0.1718 179.9854 -0.0382 0.0085 179.9849 -179.9875 1.5766 -0.0106 -178.4465 -0.0072 179.9828 -179.984 0.0059 0.0114 -179.6487 178.5008 -1.1593 0.0082 179.9189 -179.9818 -0.0711 -0.0103 -179.921 179.6499 -0.2608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 17880 LenP2D= 55688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.02D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00120 0.00270 0.00410 0.00545 0.00639 0.00733 0.00849 0.01087 0.01293 0.01515 0.01624 0.01657 0.01769 0.02028 0.02069 0.02091 0.02107 0.02157 0.02157 0.02158 0.02159 0.02176 0.02200 0.02208 0.02220 0.02224 0.02231 0.02267 0.02470 0.02687 0.02968 0.03923 0.04253 0.04429 0.04780 0.04917 0.05010 0.05039 0.05466 0.05514 0.05626 0.05695 0.05781 0.05890 0.05967 0.06112 0.06554 0.06733 0.07953 0.08060 0.08148 0.08904 0.09126 0.09195 0.09533 0.09784 0.10154 0.10193 0.12008 0.12484 0.12772 0.13309 0.13366 0.15223 0.15797 0.15967 0.15982 0.15997 0.16000 0.16000 0.16000 0.16002 0.16015 0.16030 0.16178 0.17525 0.18655 0.19360 0.20621 0.21861 0.21994 0.21998 0.22039 0.22219 0.22697 0.23514 0.24545 0.24770 0.24864 0.25026 0.25036 0.27153 0.27388 0.27934 0.28584 0.28840 0.29404 0.30037 0.30280 0.32163 0.33043 0.33576 0.33825 0.33856 0.33908 0.33920 0.33992 0.34011 0.34046 0.34071 0.34108 0.34126 0.34168 0.34310 0.34357 0.34554 0.34829 0.35119 0.35188 0.35218 0.35260 0.35267 0.35273 0.35499 0.35552 0.35726 0.35934 0.36058 0.36249 0.39012 0.39816 0.42326 0.42337 0.42879 0.42972 0.43843 0.45419 0.45801 0.46373 0.46519 0.46710 0.47420 0.47513 0.47702 0.55853 0.91142 RFO step: Lambda=-3.88648753D-08. 1 2 3 0.00167411 0.00000213 0.00000000 0.00000127 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.38652 2.77759 2.81471 2.80027 2.66011 2.68776 2.77674 2.98942 2.87593 2.92780 2.92075 2.09747 2.09743 2.68892 2.65124 2.93432 2.09292 2.11466 2.93892 2.11572 2.08512 2.65845 2.08609 2.08627 2.08829 2.91850 2.08948 2.09311 2.93815 2.09314 2.09030 2.09075 2.09066 2.68457 2.06919 2.88663 2.09215 2.09152 2.68023 2.06765 2.67361 2.07003 2.07089 2.67970 2.67479 2.66664 2.07217 2.67275 2.07473 2.67504 2.07091 2.67033 2.07087 2.07065 1.99908 2.02942 1.97203 1.93583 2.14664 2.20021 1.97001 1.85940 1.91897 1.78711 1.98388 1.93676 1.99130 1.93061 1.93097 1.85103 1.88838 1.86569 1.90709 2.28698 2.08903 2.17805 2.21746 1.88698 1.94144 1.89063 1.94173 1.91954 1.90664 1.86217 1.92819 1.94253 1.89350 1.91638 1.91808 1.86391 1.90627 2.24476 2.13195 1.94281 1.90098 1.92148 1.89683 1.89284 1.90852 1.92882 1.90717 1.92160 1.94180 1.90152 1.86183 1.93878 1.89875 1.91890 1.92506 1.91339 1.86759 1.91854 1.93189 1.90016 1.92607 1.91694 1.86947 2.07881 2.09309 2.11128 1.98573 1.83481 1.90731 1.92177 1.92409 1.88592 2.05116 2.12473 2.10723 2.10213 2.09153 2.08952 2.11316 2.08076 2.08926 2.09666 2.10800 2.07825 2.10228 2.08423 2.09664 2.10477 2.08791 2.09049 2.09790 2.09221 2.09307 2.09486 2.09305 2.09527 2.08830 2.09766 2.09723 -1.98614 0.09897 2.16301 1.94492 -2.25316 -0.18912 -2.95486 1.21664 -0.82486 -0.57688 -2.68856 1.55313 -2.75124 1.39819 -0.64763 1.16796 -0.96580 -3.01163 -3.14062 0.03839 -0.03120 -3.13537 -0.00861 3.11137 -3.11683 0.00315 1.91870 -0.18526 -2.20577 -1.26007 2.91916 0.89865 -1.22434 2.92938 0.93288 3.11093 0.98145 -1.01504 1.01090 -1.11857 -3.11507 -1.94655 1.20912 0.04558 -3.08194 2.13577 -0.99175 -1.08144 2.02165 3.12987 -0.05023 1.00709 -2.17300 -3.07724 -0.98612 1.10636 -0.84968 1.24144 -2.94927 1.15338 -3.03868 -0.94621 -0.02561 3.13593 3.10376 -0.01789 3.13872 -0.00115 0.01243 -3.12745 -0.53826 -2.68057 1.56320 1.55638 -0.58593 -2.62534 -2.68848 1.45239 -0.58702 -0.53863 -2.66084 1.58243 1.61041 -0.51181 -2.55172 -2.62747 1.53350 -0.50641 -3.10707 0.04678 0.01041 -3.11892 1.11503 -3.03594 -0.98546 -3.04618 -0.91396 1.13652 -0.99840 1.13382 -3.09889 -0.53729 -2.67296 1.55302 1.56947 -0.56619 -2.62340 -2.66157 1.48595 -0.57126 -0.00039 -3.14149 3.13947 -0.00163 -0.93505 2.23168 1.11932 -1.99713 -3.08465 0.08209 0.00201 -3.14122 3.13147 -0.01176 -0.00700 3.13623 3.13409 -0.00585 -3.11968 0.01346 -0.00280 3.13034 3.11688 -0.02084 0.00017 -3.13756 0.00208 3.13885 -3.13101 0.00576 0.00320 3.14122 3.14093 -0.00424 0.00131 -3.14150 -3.13546 0.00492 -0.00393 3.13888 3.14124 0.00086 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00045 0.00044 0.00044 0.00054 0.00053 0.00053 0.00011 0.00010 0.00008 0.00008 0.00184 0.00198 0.00193 0.00207 0.00182 0.00196 -0.00006 -0.00006 -0.00012 -0.00013 -0.00007 -0.00007 -0.00007 -0.00006 0.00018 0.00020 0.00004 0.00006 -0.00017 -0.00019 -0.00003 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00015 -0.00006 0.00002 -0.00001 0.00001 0.00005 0.00010 0.00000 0.00003 -0.00008 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00009 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00014 0.00001 0.00001 0.00000 -0.00002 -0.00010 -0.00006 0.00004 -0.00002 0.00008 0.00005 0.00009 0.00011 0.00002 -0.00003 -0.00016 -0.00006 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0.00004 -0.00004 -0.00010 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00043 0.00054 0.00061 -0.00016 -0.00005 0.00002 -0.00019 -0.00020 -0.00018 0.00050 0.00049 0.00052 0.00074 0.00074 0.00075 0.00007 0.00007 0.00007 0.00057 0.00079 -0.00083 -0.00060 -0.00037 -0.00019 0.00107 0.00125 0.00112 0.00107 0.00106 -0.00049 -0.00054 -0.00055 -0.00008 -0.00025 -0.00012 0.00022 0.00006 0.00018 0.00022 0.00005 0.00018 0.00108 0.00078 0.00064 0.00034 0.00095 0.00065 -0.00109 -0.00132 -0.00063 -0.00086 -0.00112 -0.00135 0.00030 0.00023 0.00030 0.00022 0.00015 0.00022 0.00052 0.00045 0.00052 -0.00022 -0.00038 0.00005 -0.00011 0.00037 0.00038 0.00004 0.00005 -0.00043 -0.00038 -0.00033 -0.00044 -0.00038 -0.00034 -0.00038 -0.00032 -0.00028 -0.00061 -0.00068 -0.00072 -0.00063 -0.00070 -0.00074 -0.00061 -0.00068 -0.00072 -0.00008 -0.00009 0.00012 0.00011 -0.00011 -0.00008 -0.00008 -0.00016 -0.00012 -0.00012 -0.00022 -0.00018 -0.00019 0.00064 0.00062 0.00063 0.00071 0.00069 0.00070 0.00074 0.00072 0.00073 0.00002 0.00004 0.00001 0.00003 0.00302 0.00322 0.00313 0.00333 0.00299 0.00320 -0.00006 -0.00005 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00029 0.00041 0.00009 0.00021 -0.00029 -0.00035 -0.00010 -0.00015 -0.00003 0.00002 -0.00015 -0.00010 0.00004 0.00000 0.00009 0.00005 -0.00003 0.00003 -0.00008 -0.00001 0.00003 -0.00004 0.00007 0.00000 2.38648 2.77734 2.81465 2.80029 2.66013 2.68779 2.77668 2.98978 2.87584 2.92786 2.92061 2.09749 2.09742 2.68893 2.65125 2.93433 2.09293 2.11463 2.93886 2.11570 2.08512 2.65845 2.08611 2.08629 2.08827 2.91853 2.08949 2.09312 2.93816 2.09314 2.09029 2.09074 2.09067 2.68457 2.06920 2.88666 2.09217 2.09153 2.68024 2.06767 2.67361 2.07004 2.07089 2.67967 2.67481 2.66664 2.07216 2.67276 2.07473 2.67503 2.07091 2.67035 2.07087 2.07065 1.99929 2.02972 1.97204 1.93582 2.14669 2.20012 1.96969 1.85914 1.91903 1.78711 1.98425 1.93686 1.99147 1.93069 1.93099 1.85098 1.88814 1.86569 1.90711 2.28699 2.08901 2.17808 2.21747 1.88694 1.94141 1.89063 1.94166 1.91956 1.90670 1.86218 1.92824 1.94249 1.89349 1.91638 1.91807 1.86393 1.90626 2.24476 2.13197 1.94281 1.90108 1.92145 1.89672 1.89285 1.90855 1.92889 1.90713 1.92164 1.94175 1.90154 1.86180 1.93874 1.89880 1.91887 1.92511 1.91334 1.86761 1.91858 1.93188 1.90015 1.92608 1.91690 1.86948 2.07882 2.09312 2.11124 1.98581 1.83488 1.90735 1.92173 1.92398 1.88589 2.05115 2.12472 2.10725 2.10214 2.09153 2.08952 2.11316 2.08076 2.08926 2.09682 2.10785 2.07824 2.10228 2.08424 2.09663 2.10478 2.08793 2.09047 2.09792 2.09220 2.09306 2.09486 2.09304 2.09528 2.08827 2.09767 2.09725 -1.98571 0.09950 2.16361 1.94476 -2.25322 -0.18911 -2.95506 1.21643 -0.82504 -0.57637 -2.68807 1.55365 -2.75050 1.39893 -0.64689 1.16802 -0.96573 -3.01155 -3.14006 0.03918 -0.03203 -3.13597 -0.00899 3.11117 -3.11576 0.00440 1.91981 -0.18419 -2.20471 -1.26056 2.91862 0.89810 -1.22442 2.92913 0.93276 3.11115 0.98151 -1.01486 1.01112 -1.11852 -3.11489 -1.94547 1.20989 0.04623 -3.08160 2.13672 -0.99111 -1.08253 2.02033 3.12924 -0.05109 1.00598 -2.17435 -3.07694 -0.98589 1.10666 -0.84946 1.24159 -2.94905 1.15390 -3.03823 -0.94568 -0.02583 3.13555 3.10381 -0.01800 3.13910 -0.00077 0.01246 -3.12740 -0.53869 -2.68095 1.56287 1.55595 -0.58631 -2.62567 -2.68886 1.45207 -0.58730 -0.53923 -2.66152 1.58172 1.60978 -0.51251 -2.55246 -2.62809 1.53281 -0.50714 -3.10715 0.04669 0.01053 -3.11881 1.11492 -3.03601 -0.98554 -3.04633 -0.91408 1.13639 -0.99862 1.13363 -3.09908 -0.53665 -2.67234 1.55365 1.57019 -0.56550 -2.62270 -2.66083 1.48667 -0.57053 -0.00037 -3.14145 3.13948 -0.00160 -0.93204 2.23490 1.12245 -1.99380 -3.08165 0.08528 0.00196 -3.14127 3.13143 -0.01179 -0.00702 3.13621 3.13406 -0.00589 -3.11939 0.01387 -0.00271 3.13055 3.11659 -0.02119 0.00007 -3.13771 0.00205 3.13887 -3.13116 0.00566 0.00324 3.14122 3.14101 -0.00419 0.00128 -3.14146 -3.13554 0.00491 -0.00390 3.13884 3.14131 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.009339 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 7 5 8 9 7 10 16 5 6 7 11 26 27 10 15 12 28 29 13 30 31 17 32 33 34 14 35 36 14 37 38 39 40 18 41 20 42 43 19 44 19 45 46 21 22 23 47 24 48 25 49 25 50 51 1.2629 1.4698 1.4895 1.4818 1.4077 1.4223 1.4694 1.5819 1.5219 1.5493 1.5456 1.1099 1.1099 1.4229 1.403 1.5528 1.1075 1.119 1.5552 1.1196 1.1034 1.4068 1.1039 1.104 1.1051 1.5444 1.1057 1.1076 1.5548 1.1076 1.1061 1.1064 1.1063 1.4206 1.095 1.5275 1.1071 1.1068 1.4183 1.0942 1.4148 1.0954 1.0959 1.418 1.4154 1.4111 1.0965 1.4144 1.0979 1.4156 1.0959 1.4131 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 7 7 10 5 5 5 6 6 7 2 2 2 4 4 26 4 4 10 1 1 3 2 2 2 12 12 28 2 2 2 13 13 30 3 3 6 4 4 4 32 32 33 8 8 8 14 14 35 9 9 9 14 14 37 12 12 12 13 13 39 6 6 18 3 3 3 20 20 42 10 10 19 15 15 19 17 17 18 16 16 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 9 10 16 16 6 7 11 7 11 11 4 26 27 26 27 27 10 15 15 3 4 4 12 28 29 28 29 29 13 30 31 30 31 31 6 17 17 32 33 34 33 34 34 14 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 18 41 41 20 42 43 42 43 43 19 44 44 19 45 45 18 46 46 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51 114.5386 116.2774 112.9892 110.915 122.9933 126.063 112.873 106.5358 109.9487 102.3941 113.6677 110.9679 114.0931 110.616 110.6366 106.0563 108.1961 106.8959 109.2682 131.0343 119.6928 124.7933 127.0512 108.1162 111.2361 108.325 111.2526 109.9814 109.2423 106.6945 110.4772 111.299 108.4898 109.8006 109.8981 106.7941 109.2214 128.6154 122.1516 111.315 108.9183 110.0929 108.6801 108.4515 109.3501 110.5133 109.2729 110.0994 111.2571 108.9489 106.6751 111.0841 108.7901 109.945 110.2978 109.629 107.005 109.9241 110.6893 108.8711 110.3557 109.8326 107.1129 119.1071 119.9254 120.9674 113.7742 105.1268 109.281 110.1091 110.2421 108.0555 117.5228 121.7381 120.7353 120.4432 119.8361 119.7207 121.0754 119.2187 119.7058 120.1299 120.7795 119.0751 120.452 119.4175 120.1287 120.5947 119.6284 119.7765 120.2006 119.8747 119.9242 120.0266 119.9229 120.0502 119.6505 120.1872 120.1623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 10 10 16 16 7 7 16 16 7 7 7 10 10 10 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 6 6 11 11 5 5 5 6 6 6 7 7 7 4 4 15 15 4 4 10 10 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 6 6 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 6 6 41 41 3 3 42 42 43 43 10 10 44 44 15 15 45 45 16 16 22 22 16 16 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 26 27 4 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 4 1 4 6 17 6 17 20 42 43 20 42 43 2 26 27 2 26 27 2 26 27 10 15 10 15 10 15 1 3 1 3 1 3 32 33 34 32 33 34 32 33 34 3 17 3 17 18 41 18 41 14 35 36 14 35 36 14 35 36 14 37 38 14 37 38 14 37 38 19 44 19 44 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 19 45 19 45 21 22 21 22 21 22 18 46 18 46 17 46 17 46 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 -113.7972 5.6704 123.9312 111.4357 -129.0967 -10.8359 -169.3012 69.7081 -47.2612 -33.0526 -154.0432 88.9875 -157.6342 80.1105 -37.1066 66.919 -55.3363 -172.5534 -179.9445 2.1997 -1.7876 -179.6435 -0.4935 178.2681 -178.5812 0.1805 109.9332 -10.6145 -126.3811 -72.1968 167.2555 51.4889 -70.1494 167.8409 53.4502 178.2429 56.2332 -58.1575 57.9202 -64.0896 -178.4802 -111.5293 69.2772 2.6116 -176.5819 122.3703 -56.8232 -61.9617 115.832 179.3282 -2.878 57.7023 -124.504 -176.3128 -56.5003 63.3896 -48.683 71.1295 -168.9806 66.0839 -174.1036 -54.2137 -1.4674 179.6755 177.8324 -1.0248 179.8356 -0.066 0.7119 -179.1897 -30.84 -153.5854 89.565 89.1741 -33.5713 -150.4209 -154.0388 83.2158 -33.6338 -30.8611 -152.4551 90.6667 92.2694 -29.3245 -146.2028 -150.5432 87.8629 -29.0154 -178.0222 2.6803 0.5967 -178.7008 63.8866 -173.9464 -56.4627 -174.533 -52.366 65.1177 -57.2042 64.9628 -177.5535 -30.7843 -153.1491 88.9815 89.9243 -32.4405 -150.3099 -152.4968 85.1384 -32.731 -0.0223 -179.9939 179.8782 -0.0934 -53.5746 127.8657 64.1324 -114.4273 -176.7372 4.7032 0.1153 -179.9786 179.4201 -0.6737 -0.4013 179.693 179.5704 -0.3353 -178.7447 0.7714 -0.1606 179.3555 178.5842 -1.1943 0.0096 -179.769 0.1189 179.8427 -179.3937 0.3301 0.1835 179.9788 179.9618 -0.243 0.0751 -179.9944 -179.6485 0.2819 -0.2252 179.8444 179.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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0.00218 -0.03201 0.00093 0.01146 -0.03353 -0.01023 0.01973 0.00834 -0.02324 -0.01190 0.01826 -0.01618 0.00640 0.00413 0.00130 -0.01635 -0.00079 0.00179 0.00000 -0.02940 0.00925 0.00707 -0.02757 -0.01757 -0.02286 -0.02097 0.00480 0.05475 -0.04064 -0.11538 0.01884 0.05710 0.02544 0.05720 -0.02863 -0.00005 -0.00240 0.01910 -0.02876 -0.00082 -0.05464 0.00296 0.01949 0.03173 0.03323 0.01912 0.03107 -0.04253 0.01655 0.01283 -0.02983 -0.05092 -0.02486 -0.00444 -0.00816 -0.04117 0.03283 -0.02530 -0.02309 0.07132 0.07078 0.05252 0.00332 0.00721 0.00794 -0.01571 -0.00056 0.04594 -0.04128 -0.04411 -0.02730 0.00044 0.01460 -0.02014 -0.01529 0.00464 -0.00193 -0.00178 -0.02238 -0.02755 -0.02481 0.01553 -0.00267 -0.02386 0.01464 0.02121 0.03671 0.05112 0.01611 -0.00365 0.00397 -0.04115 -0.01410 -0.03188 -0.03241 0.00874 -0.05128 -0.05030 -0.00981 0.11769 -0.00484 0.01304 0.00156 0.09607 0.01199 -0.01712 -0.01738 0.03910 -0.00356 -0.08327 -0.00665 0.02266 -0.04684 -0.02060 -0.02099 -0.02963 0.01099 0.01151 0.04994 0.05761 0.04720 0.00160 -0.05548 0.10099 0.11663 -0.05927 0.04692 0.00030 0.05043 -0.00431 -0.05739 -0.00959 -0.07709 -0.02411 0.01368 0.02649 -0.00944 -0.05550 0.08756 -0.01363 -0.13798 0.22301 0.47483 0.15018 0.39798 0.03642 0.51181 -0.09294 0.50052 0.22708 -0.09373 0.16900 0.18204 0.26864 0.05177 0.53966 -0.23125 0.21848 -0.25964 -0.44587 -0.07994 -0.18737 -0.13224 0.06323 0.24221 -0.20605 0.33472 0.36412 -0.29667 0.26370 -0.16356 0.00217 0.01056 0.02065 -0.00634 -0.00116 -0.00559 0.00978 0.00372 -0.00447 -0.00037 0.00090 -0.00414 0.00734 0.00174 0.00042 -0.00032 -0.00010 0.00013 -0.00009 0.00008 0.00035 0.00029 0.01263 0.00004 -0.00176 0.00029 0.00025 -0.00001 -0.00005 -0.00002 -0.00001 0.00008 0.00096 -0.00001 0.00005 -0.00078 -0.00001 -0.00002 0.00266 0.00227 -0.00030 0.00126 -0.00011 0.00000 -0.00003 -0.00035 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00281 -0.00268 0.00065 -0.00667 -0.00327 0.00033 0.00000 0.00158 -0.00061 0.00133 -0.00211 -0.00409 -0.00742 -0.00106 0.00441 0.00028 -0.00042 0.00354 0.00169 -0.00756 0.00293 -0.00988 0.04117 0.00176 -0.04289 -0.00173 0.00573 0.02354 0.06216 0.00673 -0.01642 -0.00224 -0.00665 -0.01912 -0.00690 0.01809 -0.09204 0.00535 0.05749 0.00987 0.03499 0.02088 0.01624 0.07506 0.00480 0.03417 0.00379 -0.01172 0.03236 0.01249 0.11687 0.08713 0.01077 0.04095 -0.00191 -0.00219 0.00385 -0.02896 0.00490 0.00045 -0.00204 0.00610 -0.00541 0.00826 -0.00063 -0.00739 -0.00629 -0.00343 -0.00975 0.02312 -0.00865 -0.16291 -0.29307 -0.01450 0.24437 0.03736 -0.28862 0.27031 -0.13225 0.10348 -0.44391 0.02028 0.12726 -0.42176 0.01105 0.16125 0.11660 -0.33849 -0.30690 0.33103 -0.36847 0.15526 0.11806 -0.11281 -0.08860 -0.16085 0.10671 0.12315 -0.05032 0.03869 -0.01815 -0.12124 -0.12235 -0.14128 -0.13637 0.07127 0.43991 -0.29719 -0.91438 0.14300 0.45617 0.27096 0.42501 -0.23483 0.04157 -0.04942 -0.06308 -0.01981 -0.12761 0.26139 0.11130 -0.20606 0.12855 0.03174 0.18453 0.10555 -0.13024 -0.03679 0.02932 -0.41342 -0.22674 -0.31049 0.13060 -0.10027 0.24326 -0.12186 -0.25444 -1.29479 2.08496 1.51067 1.07959 -0.08436 0.14511 0.22809 -0.21162 -0.21761 0.45014 -0.53069 -0.47269 -0.28222 -0.01902 0.11536 -0.28163 -0.20960 -0.13715 -0.00643 -0.13360 0.03466 0.16033 -0.00484 0.14602 -0.15357 -0.04872 0.03522 0.05315 -0.02596 0.21040 0.15797 0.18319 0.73697 -0.58093 -0.33754 -0.73725 -0.80805 -0.15584 -1.11145 -1.02552 -1.68570 2.60908 -0.15985 -0.55007 0.92901 -0.07522 -0.08421 -0.40832 -0.53755 0.36674 0.09370 -0.43906 0.15904 0.23265 -0.66917 -0.40848 -0.16162 -0.25849 0.12522 -0.01638 0.14038 0.18303 0.02098 0.01783 0.11377 -0.30902 -0.82946 0.28934 0.18647 0.04322 -0.25674 -0.33650 -0.22157 0.35594 0.21020 0.16151 0.60175 -0.05240 0.43928 0.30237 -0.49679 0.03180 0.59802 -0.55177 -1.22144 -0.52336 -1.00948 -0.02757 -1.30066 0.23031 -1.35103 -0.55465 0.19683 -0.60081 -0.65416 -0.86578 -0.11483 -1.95538 0.79768 -0.73073 0.80673 1.83917 0.13792 0.42430 0.50091 -0.34660 -1.10312 0.85549 -0.93551 -0.99536 0.87095 -1.03089 0.43865 -0.00915 0.01095 -0.09623 0.03108 0.01025 0.05211 -0.09770 -0.03636 0.04566 0.00239 -0.00939 0.03700 -0.06022 -0.00941 0.00161 0.05663 0.00499 -0.00214 0.00075 -0.00030 0.00215 0.00340 -0.03308 0.00619 0.00329 0.00082 0.00346 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.7920 -1.1759 -1.3537 1.9602 -134.3698 -143.8325 -150.2158 4.1990 4.6545 -3.9238 8.4362 -1.0264 -7.4098 4.1990 4.6545 -3.9238 -13.1452 -15.8285 -12.4550 -32.7222 5.5043 -15.8845 -27.0405 -14.2636 -27.1390 7.2156 -9031.8027 -2224.6490 -1670.2486 -81.5909 129.7748 -69.6912 53.3673 58.8967 -40.4090 -1735.1703 -1655.6661 -674.4795 -33.8946 15.8534 -5.9897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:11,25,14,23,24,18,19,12,13,21,22,15,17,8,9,16,5,20,6,10,7,4,2,3,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,25.1/rA:51O1NNCCC3C3CCC3CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s2;s2;s3s6;s4;s8;s9;s12s13;s6;s3;s10;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3778131 0.1262683 0.1201183 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= 295 296 296 296 296 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 17720 LenP2D= 55010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.61D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.74612564812 -1036.76594159397 -0.019815945848 -1037.06938710012 -0.303445506147 -1036.99776318419 0.071623915931 -1037.21169044548 -0.213927261292 -1037.23009308612 -0.018402640640 -1037.23142862583 -0.001335539709 -1037.23163835184 -0.000209726008 -1037.23165447669 -0.000016124851 -1037.23158885918 0.000065617509 -1037.23158826941 0.000000589774 -1037.23158964219 -0.000001372789 -1037.23158981243 -0.000000170234 -1037.23158993305 -0.000000120618 -1037.23158993773 -0.000000004680 -1037.23158993803 -0.000000000306 -1037.23158993808 -0.000000000049 -1037.23158993805 0.000000000030 -1037.23158994 18 1.033629042576e+03 -6.841658325526e+03 2.556139943055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896785. IVT= 296492 IEndB= 296492 NGot= 4160749568 MDV= 3113761696 LenX= 3113761696 LenY= 3113670051 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11595630e-01 -4.62627064e-01 -5.32595502e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021608311 0.041129639 0.028450122 -0.001168199 0.000197270 -0.000827406 0.000923707 0.000236167 0.007671530 -0.000042816 -0.007842535 -0.001978378 -0.004704625 -0.001727093 -0.012398451 0.013480406 0.009526267 0.002382256 0.020517323 -0.032162505 -0.024387310 0.031913630 -0.001352770 -0.015374273 0.004296710 -0.004149634 -0.009429330 -0.000680149 0.003874289 0.000111962 -0.023676707 -0.011472301 0.042143863 0.006191569 0.011212435 -0.008598981 0.001550444 0.003865655 -0.009284686 0.002819216 -0.006824991 -0.000633768 0.006177874 -0.004940316 -0.000890539 -0.010838657 0.006898688 0.012429986 -0.010935029 -0.009144459 -0.000863415 -0.001596191 -0.013038274 -0.007484746 0.005950041 -0.008166557 -0.005378390 0.008242680 -0.014142284 0.016953877 -0.002544749 0.015881158 0.003394067 -0.007074658 -0.006946594 -0.012218143 -0.001826626 0.011957560 0.000737395 -0.003525072 -0.005848924 -0.010277506 -0.006291796 0.005836509 -0.010374919 -0.000674403 0.008714110 0.010868299 -0.001954671 -0.000087073 -0.005925599 -0.009228130 -0.005280165 0.007663575 -0.006953811 0.001855489 0.011060108 0.003896498 0.013086248 0.004548867 -0.007098860 0.000190858 0.000088837 -0.007120246 -0.001593027 0.004822051 0.005273351 0.002438005 -0.006931638 0.005467909 0.003047334 -0.003014604 0.002290486 -0.002729984 0.005187880 0.004065827 0.006207089 0.000150735 0.002580236 0.006359496 -0.003421306 -0.003810041 -0.002117832 -0.003883134 0.006701039 -0.000409381 -0.001844580 -0.001187988 -0.006799606 0.000221804 0.006250411 0.006854030 0.001010849 0.001575439 0.003794637 0.004955082 0.002044843 -0.006728740 -0.001710583 -0.008187811 -0.000562706 0.000459573 0.003568338 -0.003781564 -0.003058687 -0.002405844 -0.005025465 -0.002699503 0.003614296 0.000890767 0.006135125 0.002992417 -0.007289002 0.001508272 -0.001655689 0.006403341 0.000492044 -0.002080597 -0.003346860 -0.005560763 -0.003513016 0.003053602 -0.004997522 0.042143863 0.009656616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.27823131737 -1037.27828374987 -0.000052432501 -1037.27828354823 0.000000201634 -1037.27828391329 -0.000000365061 -1037.27828399719 -0.000000083894 -1037.27828400951 -0.000000012319 -1037.27828400986 -0.000000000352 -1037.27828400990 -0.000000000040 -1037.27828400999 -0.000000000093 -1037.27828401 9 1.031880684137e+03 -6.761199312295e+03 2.516938777793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896785. IVT= 296492 IEndB= 296492 NGot= 4160749568 MDV= 3113761696 LenX= 3113761696 LenY= 3113670051 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= 45753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740164 -14.044563 -13.984554 -9.995303 -9.945909 -9.943593 -9.923744 -9.923649 -9.920287 -9.916469 -9.914127 -9.910661 -9.910350 -9.909521 -9.909188 -9.908207 -9.907504 -9.906825 -9.906651 -9.903399 -9.901191 -9.892825 -9.889251 -9.888794 -9.882699 -0.953693 -0.883363 -0.837680 -0.785720 -0.771649 -0.742787 -0.714810 -0.699704 -0.677994 -0.675062 -0.671996 -0.661491 -0.636430 -0.619000 -0.586794 -0.561895 -0.557492 -0.553435 -0.548738 -0.532857 -0.514593 -0.502549 -0.472312 -0.470323 -0.454684 -0.449635 -0.432638 -0.430686 -0.420379 -0.414793 -0.409264 -0.402791 -0.397633 -0.396821 -0.384304 -0.379468 -0.376785 -0.375062 -0.365028 -0.361211 -0.351993 -0.350428 -0.345929 -0.337176 -0.333632 -0.325209 -0.324940 -0.321990 -0.315628 -0.311001 -0.310038 -0.308580 -0.303950 -0.300636 -0.286452 -0.278744 -0.271318 -0.267918 -0.262110 -0.229992 -0.225976 -0.222244 -0.207856 -0.187294 -0.155559 -0.048141 -0.043069 -0.039700 -0.036179 -0.009399 0.069707 0.075858 0.081031 0.086918 0.090498 0.093667 0.095992 0.101417 0.105140 0.110130 0.112349 0.117101 0.118816 0.124158 0.128060 0.130433 0.136633 0.140186 0.141589 0.142586 0.146421 0.153199 0.156425 0.157064 0.163696 0.165720 0.170760 0.172557 0.177967 0.183781 0.187753 0.190511 0.193911 0.198503 0.204211 0.210180 0.216284 0.221052 0.222848 0.224366 0.230179 0.234560 0.247798 0.251275 0.256600 0.258743 0.261062 0.264477 0.268256 0.273918 0.281455 0.283114 0.293018 0.296664 0.298510 0.301208 0.305642 0.312108 0.320478 0.322689 0.329537 0.330941 0.334626 0.343006 0.349019 0.349808 0.355830 0.359601 0.364913 0.368775 0.373873 0.374802 0.378681 0.387141 0.391587 0.395357 0.397785 0.400557 0.402231 0.408623 0.412781 0.416895 0.420734 0.422614 0.432880 0.433581 0.441429 0.453047 0.456503 0.458871 0.462898 0.468667 0.469035 0.479144 0.482899 0.496049 0.500312 0.503968 0.517102 0.520713 0.529624 0.537478 0.541579 0.545307 0.563840 0.578027 0.583344 0.601846 0.613337 0.624608 0.627132 0.643086 0.646366 0.653688 0.661812 0.664581 0.687445 0.694913 0.705787 0.712113 0.720942 0.740068 0.747416 0.780265 0.797787 0.812605 0.838745 0.851520 0.875717 0.884427 0.895703 0.901528 0.906456 0.910969 0.920074 0.931723 0.945903 0.953298 0.964213 0.975991 0.979143 0.990745 0.999232 1.008235 1.018933 1.028545 1.034662 1.053705 1.056750 1.073446 1.083735 1.090226 1.102216 1.117040 1.122561 1.132043 1.142629 1.151822 1.166480 1.174984 1.181467 1.185990 1.206334 1.214824 1.221945 1.235620 1.255357 1.261259 1.275310 1.303665 1.320643 1.333839 1.353211 1.377375 1.385187 1.435763 1.483531 1.507104 1.513763 1.577420 1.630855 1.775526 22.305592 22.330287 22.483305 22.512384 22.529093 22.552391 22.554389 22.586142 22.599487 22.607878 22.615457 22.627160 22.641543 22.656347 22.663596 22.678954 22.686635 22.690874 22.708705 22.761611 22.776031 22.812136 31.548379 31.561761 41.590490 29.117097 22.044062 22.049042 15.955142 15.953389 15.956912 15.956371 15.957287 15.955407 15.958824 15.958741 15.955494 15.955346 15.955815 15.956264 15.952167 15.954596 15.956222 15.954615 15.954264 15.956032 15.957862 15.958620 15.958009 15.955980 2.380254 2.105450 1.693828 1.486347 1.552184 1.454672 1.444974 1.572302 1.603300 1.456553 1.633684 1.643869 1.629322 1.442776 1.547657 1.406075 1.522573 1.453452 1.492620 1.575702 1.479335 1.380674 1.294054 1.162501 1.184186 1.235608 1.085501 1.095099 1.287483 1.154506 1.296613 1.506672 1.268638 1.244973 1.359567 1.123804 1.209548 1.184408 1.480302 1.217534 1.283563 1.552063 1.199748 1.292383 1.366178 1.293779 1.173736 1.289313 1.212169 1.355162 1.234366 1.350180 1.362854 1.388971 1.387191 1.298368 1.307554 1.303108 1.497192 1.143226 1.251851 1.196321 2.245172 1.659348 1.704383 1.709583 1.421206 1.509515 1.461131 1.813931 1.166426 1.244315 1.479553 1.102674 1.327050 1.354940 1.243553 1.230251 1.463309 1.155194 1.269780 1.332639 1.377425 1.259272 1.135918 1.156060 1.317709 1.238189 1.193513 1.317143 1.294665 1.327675 1.196627 1.271346 1.245129 1.382524 1.345021 1.553139 1.323388 1.301692 1.433587 1.684711 1.359855 1.410139 1.354562 1.444127 1.177425 1.186076 1.391810 1.409120 1.214915 1.412406 1.342083 1.511898 1.303322 1.388122 1.386840 1.423971 1.418760 1.357233 1.555107 1.480239 1.657997 1.397379 1.211588 1.519498 1.580442 1.542463 1.758755 1.836134 1.797585 1.877241 1.404045 1.594362 1.716117 1.884875 1.691981 1.745619 1.785127 1.515221 1.931797 1.981217 2.006189 1.667802 1.975050 2.338043 1.888053 2.069797 1.839753 1.686230 1.920342 2.040410 1.730124 1.969552 1.928927 1.987222 2.044330 2.275601 2.468506 2.018271 2.292898 2.111721 2.274426 2.046716 2.105376 2.334241 1.831085 2.049271 2.383726 2.196671 1.898433 2.160523 2.087894 1.964343 2.133180 1.903574 2.113810 2.263517 2.314650 2.550482 2.624149 2.369933 2.353864 2.056539 1.936783 1.889932 2.370495 2.069475 2.411108 2.547699 2.298273 2.527371 2.210741 2.386594 2.296950 2.501811 2.474016 2.601887 2.798266 2.918077 2.847396 2.786550 2.840930 2.918911 2.950457 2.802841 2.909029 2.957309 2.942993 2.950583 2.876527 2.997592 2.886037 2.976534 2.919470 3.023165 2.891889 2.889649 3.040106 2.806524 2.606111 2.748503 2.689919 2.835611 2.704626 2.720088 2.700039 2.650153 2.655248 2.791030 2.641364 2.681483 2.728299 2.761595 2.790648 2.802760 2.753854 2.762409 2.785293 2.856957 2.862326 2.818597 2.950748 3.089164 2.850288 3.192428 3.028137 2.948779 3.012976 3.997973 3.876882 5.233734 57.408507 57.407370 57.404565 57.407392 57.410199 57.409774 57.406473 57.402683 57.402980 57.402690 57.402749 57.396978 57.394015 57.386967 57.391053 57.396138 57.379065 57.398435 57.401485 57.399943 57.382622 57.388096 80.072779 80.071429 105.840490 1.031880684137D+03 PT12507.400S Thu May 4 17:45:13 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85922 0.96967 0.84410 1.29580 1.07164 1.04191 0.40779 0.25919 0.32406 1.15934 0.83084 0.82961 0.75085 0.91120 1.14842 0.97860 0.05865 0.30098 0.09053 1.15914 0.83095 0.82361 0.70411 0.97779 1.02561 1.10954 0.04906 0.13060 0.32949 1.17423 0.81369 0.71920 0.58358 0.87470 0.88013 0.88059 0.03901 -0.05761 -0.01216 1.17428 0.81406 0.73245 0.63528 0.84208 0.89757 0.91708 0.09990 0.12742 0.21594 1.17426 0.81375 0.74895 0.38069 0.91904 0.88015 0.84003 -0.11448 -0.02632 0.09644 1.17448 0.81382 0.78630 0.26627 0.90066 0.83010 0.77766 0.17603 0.10493 0.14645 1.17424 0.81411 0.73146 0.59839 0.84573 0.94857 0.87326 0.01367 0.19880 0.09869 1.17428 0.81419 0.73317 0.61537 0.91649 0.86960 0.86960 0.15319 0.14433 0.10281 1.17428 0.81376 0.76445 0.31073 0.91781 0.87655 0.83013 -0.03163 0.00436 0.12530 1.17420 0.81410 0.72647 0.71253 0.91363 0.93734 0.87776 0.19670 0.25843 0.19403 1.17423 0.81416 0.72060 0.62981 0.88005 0.92047 0.88282 0.14517 0.23160 0.09099 1.17426 0.81420 0.72585 0.60065 0.87583 0.90436 0.89598 0.08899 0.14991 0.16776 1.17424 0.81424 0.72519 0.60182 0.90769 0.90548 0.86627 0.18050 0.18598 0.06124 1.17433 0.81392 0.75583 0.52631 0.95808 0.88301 0.80078 0.23371 0.03456 0.16386 1.17417 0.81416 0.72651 0.73317 0.78155 0.96931 0.94541 0.06390 0.26145 0.17922 1.17425 0.81403 0.74778 0.49504 0.94295 0.88843 0.83685 0.14669 0.08808 0.19304 1.17435 0.81410 0.75022 0.52926 0.91995 0.89075 0.82036 0.04463 0.12440 0.22674 1.17438 0.81408 0.75332 0.54343 0.91841 0.89506 0.80702 -0.00988 0.15451 0.20757 1.17434 0.81393 0.75905 0.32764 0.81069 0.92228 0.88470 0.13255 -0.21604 -0.13051 1.17435 0.81400 0.75412 0.54047 0.80317 0.92237 0.91384 0.18335 0.09391 0.20006 1.17434 0.81399 0.75430 0.52215 0.80849 0.93814 0.89535 0.18381 0.20975 0.06757 1.17438 0.81410 0.75623 0.50989 0.79793 0.93849 0.88883 0.18166 0.16484 0.01382 1.17438 0.81410 0.75604 0.50778 0.79965 0.92141 0.90486 0.19081 0.01468 0.16393 1.17438 0.81413 0.75584 0.51923 0.80607 0.91777 0.90164 0.21764 0.01684 0.11848 0.51796 0.25606 0.51952 0.24464 0.53042 0.27208 0.52493 0.26939 0.52270 0.29074 0.52037 0.25621 0.51612 0.23192 0.51843 0.24148 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13251 0.85916 0.97306 0.85441 1.29183 1.04550 1.04183 0.42269 0.31668 0.29857 1.15928 0.83102 0.81863 0.73964 0.91961 1.20268 0.91554 0.07850 0.39677 0.05220 1.15920 0.83094 0.82169 0.73030 0.96664 1.06613 1.05286 0.06835 0.26020 0.24812 1.17432 0.81372 0.71830 0.60525 0.86531 0.86680 0.86551 0.00425 -0.00450 -0.03016 1.17435 0.81410 0.73027 0.66786 0.81789 0.87430 0.93143 0.06254 0.13345 0.20760 1.17432 0.81382 0.74746 0.42985 0.90542 0.85175 0.85423 -0.16405 0.05391 0.05226 1.17456 0.81385 0.78562 0.29606 0.89332 0.78739 0.79544 0.15046 0.12592 0.12909 1.17437 0.81419 0.73336 0.62471 0.83539 0.88865 0.89196 0.07292 0.17167 0.15517 1.17435 0.81422 0.73253 0.63968 0.91721 0.92393 0.78117 0.14721 0.20563 0.05705 1.17435 0.81383 0.76179 0.36101 0.91398 0.83936 0.83494 -0.05553 0.07031 0.06149 1.17424 0.81424 0.72400 0.72712 0.89971 0.92530 0.88575 0.19856 0.23296 0.17586 1.17429 0.81423 0.72275 0.63050 0.87570 0.88753 0.89542 0.14657 0.12872 0.15493 1.17432 0.81422 0.72563 0.61441 0.85120 0.90976 0.88782 0.06657 0.19745 0.15873 1.17430 0.81426 0.72464 0.61907 0.89104 0.87971 0.88063 0.16174 0.13064 0.12669 1.17437 0.81397 0.75173 0.55696 0.94877 0.83835 0.83295 0.22274 0.12353 0.13864 1.17424 0.81417 0.72658 0.72397 0.76635 0.95922 0.94012 0.07672 0.24742 0.15961 1.17432 0.81407 0.74731 0.53155 0.94091 0.84654 0.84726 0.15376 0.13697 0.14209 1.17439 0.81416 0.75100 0.53233 0.91500 0.84834 0.84713 0.02048 0.16851 0.19231 1.17442 0.81414 0.75392 0.54783 0.91421 0.84483 0.84127 -0.01858 0.18027 0.17930 1.17441 0.81400 0.75781 0.37707 0.86422 0.88667 0.82964 -0.06267 -0.18442 0.01928 1.17438 0.81403 0.75232 0.55728 0.87936 0.88787 0.84693 0.20900 0.10062 0.13568 1.17439 0.81406 0.75128 0.55779 0.86528 0.90341 0.84405 0.14175 0.22447 0.17356 1.17442 0.81413 0.75555 0.52715 0.85756 0.90744 0.83809 0.06340 0.16894 0.12285 1.17442 0.81415 0.75582 0.52181 0.87346 0.88975 0.83989 0.18203 0.03447 0.13472 1.17442 0.81417 0.75566 0.53393 0.86318 0.88784 0.85052 0.11548 0.05561 0.18986 0.51200 0.25018 0.51497 0.26945 0.51882 0.26252 0.51407 0.29202 0.51450 0.29055 0.51752 0.25105 0.51049 0.26308 0.50831 0.25535 0.50857 0.25937 0.51455 0.27093 0.51529 0.28278 0.51455 0.28877 0.51645 0.27287 0.51516 0.28399 0.51408 0.27688 0.51440 0.22814 0.50347 0.23357 0.51276 0.25484 0.51492 0.23521 0.51613 0.25764 0.51594 0.26033 0.51489 0.23604 0.51609 0.25441 0.51595 0.25752 0.51608 0.25737 0.51578 0.25479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236241 -0.113887 -0.204410 0.121209 -0.413783 0.281022 0.048311 -0.362400 -0.392992 0.224452 -0.757740 -0.430631 -0.400112 -0.402724 -0.401992 -0.588417 -0.334789 -0.263640 -0.231596 0.523987 -0.357474 -0.450054 -0.229521 -0.220522 -0.240668 0.237823 0.215583 0.218659 0.193914 0.194951 0.231426 0.226426 0.236338 0.232061 0.214520 0.201930 0.196673 0.210677 0.200856 0.209035 0.257459 0.262960 0.232402 0.249868 0.226235 0.223735 0.249069 0.229503 0.226530 0.226548 0.229428 0.00000 1.99698243e-01 -2.78552639e-01 -1.03730127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5076 -0.7080 -2.6366 2.7768 -131.5847 -144.2437 -155.0841 7.8584 4.6752 -4.9826 12.0528 -0.6062 -11.4466 7.8584 4.6752 -4.9826 -58.9949 7.1021 -24.8009 -24.2711 -13.1067 -28.5969 -13.1530 -17.0353 -28.0225 18.6733 -9121.3472 -2212.8592 -1872.1753 -22.4220 62.4047 -207.0657 -58.6945 -110.7666 -143.3339 -1880.4893 -1772.6139 -629.1984 -84.2356 -15.5393 -75.4259 0 -1037.278284 4.288E-9 1.662E-5 8.9609753,-0.4506787,-8.5102966,5.8425453,3.4758723,-3.7044324 C01 [X(C22H26N2O1)] 0.1996982 -0.2785526 -1.0373013 @ 0.000006342 -0.000012093 -0.000009842 -0.000085128 0.000060191 0.000030336 0.000035930 0.000030394 -0.000011386 0.000009986 -0.000068778 0.000032975 0.000094065 -0.000001073 -0.000039860 -0.000003957 0.000018703 0.000003402 -0.000032523 0.000005918 0.000018881 0.000012462 0.000008042 0.000007687 0.000033720 0.000000345 -0.000004396 -0.000006016 -0.000016963 0.000005108 -0.000018104 0.000034000 -0.000005006 -0.000010191 -0.000001178 -0.000003782 -0.000001652 0.000003527 0.000000904 0.000004761 -0.000004533 -0.000014837 0.000004442 0.000002855 -0.000003721 -0.000037351 -0.000014149 0.000010520 0.000001975 0.000005425 -0.000009883 0.000006841 0.000002360 -0.000007879 -0.000006585 -0.000002875 -0.000007521 0.000024437 0.000018437 0.000010878 0.000000545 0.000004203 0.000000871 -0.000007648 -0.000007321 0.000001582 -0.000003356 0.000000907 -0.000001230 -0.000007108 -0.000004505 -0.000001274 -0.000000347 0.000012090 -0.000004651 -0.000008529 0.000005695 0.000005897 -0.000008558 -0.000006744 0.000006871 -0.000002607 -0.000009168 0.000002833 -0.000007995 -0.000017745 0.000002334 0.000001244 0.000000875 0.000005602 0.000000269 -0.000001181 0.000005522 0.000003019 -0.000018100 -0.000000650 0.000001035 -0.000017270 -0.000002064 -0.000007148 -0.000008777 -0.000001015 0.000000751 -0.000002415 0.000004909 0.000007590 0.000004569 0.000000251 0.000004471 0.000002847 -0.000000870 0.000003178 0.000000757 0.000000364 -0.000001370 -0.000000723 -0.000001267 -0.000001392 -0.000005635 0.000004506 0.000002639 -0.000004001 -0.000000469 -0.000001836 -0.000008082 0.000004594 0.000003411 -0.000001656 -0.000009544 -0.000004129 -0.000003474 -0.000005415 -0.000000334 0.000001361 -0.000008049 -0.000001234 0.000002422 -0.000007758 0.000003741 -0.000002769 0.000000422 -0.000002429 0.000000335 -0.000005974 0.000001230 0.000005938 0.000003872 -0.000001202 0.000002551 -0.000002675 0.000000646 0.000006463 -0.000000104 308.24819999999977 AuxInfo=1/0/N:11,25,14,23,24,18,19,12,13,21,22,15,17,8,9,16,5,20,6,10,7,4,2,3,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,25.1/rA:51O1NNCCC3C3CCC3CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s2;s2;s3s6;s4;s8;s9;s12s13;s6;s3;s10;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036997 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:11,25,14,23,24,18,19,12,13,21,22,15,17,8,9,16,5,20,6,10,7,4,2,3,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,25.1/rA:51O1NNCCC3C3CCC3CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s2;s2;s3s6;s4;s8;s9;s12s13;s6;s3;s10;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2761.inp" -scrdir="/scratch/" chk=000036997-Freq.chk nprocshared=8 mem=31GB #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 000036997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000050 0.082380 0.024238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.765911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.1015672178 302 704 302 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C22H26N2O 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 0 308.24819999999977 AuxInfo=1/0/N:11,25,14,23,24,18,19,12,13,21,22,15,17,8,9,16,5,20,6,10,7,4,2,3,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,25.1/rA:51O1NNCCC3C3CCC3CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s2;s2;s3s6;s4;s8;s9;s12s13;s6;s3;s10;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3778132 0.1262683 0.1201183 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= 20503 NPrTT= 103888 LenC2= 17720 LenP2D= 55010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.61D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 290 290 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.82696040847 -1036.96984117238 -0.142880763913 -1037.05742168319 -0.087580510803 -1036.34349931808 0.713922365110 -1037.21803436133 -0.874535043257 -1037.27228052245 -0.054246161115 -1037.27804456752 -0.005764045071 -1037.27838457946 -0.000340011944 -1037.27846223602 -0.000077656557 -1037.27846705443 -0.000004818411 -1037.27834182546 0.000125228971 -1037.27834221984 -0.000000394375 -1037.27834222335 -0.000000003513 -1037.27834260592 -0.000000382569 -1037.27834264325 -0.000000037336 -1037.27834264422 -0.000000000970 -1037.27834264432 -0.000000000091 -1037.27834264441 -0.000000000093 -1037.27834264 18 1.031880314113e+03 -6.761198617013e+03 2.516938393038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897289. IVT= 296996 IEndB= 296996 NGot= 4160749568 MDV= 3113761192 LenX= 3113761192 LenY= 3113669547 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= 45753 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060615229. 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.38D+02 8.62D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.22D+02 2.01D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.75D-01 5.09D-02. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.44D-04 6.72D-04. 90 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.68D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.01D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.63D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 711 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.523 16.600 237.851 -11.518 -11.064 201.593 476.783 46.698 474.086 -22.969 -41.097 369.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5361.600S Thu May 4 17:56:48 2017 -18.74016 -14.04458 -13.98454 -9.99531 -9.94592 -9.94360 -9.92375 -9.92366 -9.92028 -9.91646 -9.91412 -9.91066 -9.91035 -9.90953 -9.90919 -9.90822 -9.90751 -9.90683 -9.90665 -9.90341 -9.90120 -9.89282 -9.88925 -9.88879 -9.88271 -0.95370 -0.88337 -0.83768 -0.78573 -0.77166 -0.74279 -0.71481 -0.69971 -0.67799 -0.67506 -0.67200 -0.66149 -0.63643 -0.61900 -0.58680 -0.56189 -0.55750 -0.55344 -0.54874 -0.53286 -0.51460 -0.50256 -0.47232 -0.47033 -0.45469 -0.44964 -0.43264 -0.43069 -0.42038 -0.41479 -0.40927 -0.40279 -0.39764 -0.39682 -0.38431 -0.37947 -0.37678 -0.37506 -0.36503 -0.36121 -0.35199 -0.35043 -0.34593 -0.33718 -0.33363 -0.32521 -0.32494 -0.32199 -0.31563 -0.31100 -0.31004 -0.30858 -0.30395 -0.30064 -0.28645 -0.27874 -0.27132 -0.26792 -0.26211 -0.22999 -0.22597 -0.22225 -0.20786 -0.18730 -0.15555 -0.04814 -0.04307 -0.03970 -0.03618 -0.00941 0.06970 0.07585 0.08103 0.08692 0.09049 0.09366 0.09599 0.10141 0.10513 0.11012 0.11234 0.11710 0.11881 0.12416 0.12806 0.13043 0.13663 0.14019 0.14159 0.14259 0.14642 0.15321 0.15642 0.15706 0.16371 0.16572 0.17075 0.17255 0.17797 0.18378 0.18775 0.19051 0.19392 0.19850 0.20421 0.21018 0.21630 0.22105 0.22285 0.22436 0.23019 0.23456 0.24780 0.25128 0.25660 0.25874 0.26107 0.26448 0.26827 0.27392 0.28145 0.28310 0.29299 0.29664 0.29851 0.30121 0.30564 0.31211 0.32048 0.32269 0.32953 0.33094 0.33464 0.34300 0.34899 0.34981 0.35582 0.35959 0.36492 0.36876 0.37384 0.37479 0.37866 0.38711 0.39159 0.39533 0.39780 0.40053 0.40223 0.40856 0.41275 0.41687 0.42069 0.42260 0.43287 0.43359 0.44143 0.45305 0.45650 0.45888 0.46289 0.46870 0.46902 0.47913 0.48290 0.49603 0.50030 0.50396 0.51710 0.52071 0.52962 0.53747 0.54157 0.54529 0.56385 0.57800 0.58334 0.60185 0.61335 0.62460 0.62713 0.64308 0.64639 0.65370 0.66182 0.66457 0.68745 0.69494 0.70579 0.71212 0.72094 0.74007 0.74745 0.78027 0.79780 0.81262 0.83875 0.85153 0.87571 0.88442 0.89571 0.90154 0.90646 0.91097 0.92008 0.93173 0.94590 0.95329 0.96420 0.97598 0.97915 0.99075 0.99923 1.00823 1.01893 1.02857 1.03468 1.05371 1.05675 1.07344 1.08373 1.09024 1.10220 1.11707 1.12256 1.13205 1.14263 1.15183 1.16648 1.17499 1.18147 1.18600 1.20634 1.21482 1.22195 1.23563 1.25539 1.26126 1.27532 1.30368 1.32064 1.33385 1.35320 1.37739 1.38519 1.43578 1.48354 1.50710 1.51375 1.57740 1.63086 1.77552 22.30559 22.33028 22.48331 22.51238 22.52909 22.55239 22.55439 22.58614 22.59948 22.60787 22.61545 22.62715 22.64153 22.65634 22.66360 22.67895 22.68664 22.69086 22.70870 22.76160 22.77603 22.81213 31.54837 31.56177 41.59049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236301 -0.113731 -0.204624 0.121155 -0.413964 0.280875 0.048524 -0.362495 -0.393131 0.224473 -0.757789 -0.430559 -0.399929 -0.402785 -0.401919 -0.588304 -0.334848 -0.263564 -0.231626 0.524085 -0.357631 -0.450070 -0.229617 -0.220529 -0.240630 0.237876 0.215635 0.218655 0.193910 0.194962 0.231454 0.226442 0.236362 0.232098 0.214513 0.201921 0.196642 0.210630 0.200867 0.209031 0.257503 0.262929 0.232387 0.249905 0.226228 0.223778 0.249144 0.229526 0.226567 0.226562 0.229406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.236301 -0.113731 -0.204624 0.121155 0.039547 0.280875 0.048524 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