Gaussian 09 GINC-KIMIK2132 CBGUSER 000066650 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:17,23,12,18,15,21,13,19,11,9,8,10,20,16,22,14,7,5,4,3,6,2,1/CRV:2.2,4.2,6.3,8.3,13.3,14.3,15.3,16.3/rA:49OOCCCCCCCCCCCC3CC3CC2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s3;s5;s7;s13;s14s15;s12;s6;s14;s16;s19;s2s20s21;s18;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s19;s20;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13996.inp" -scrdir="/scratch/" chk=000066650.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 000066650 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 16 16 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 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 19 19 20 20 21 21 23 6 44 22 49 4 6 8 12 5 9 24 7 13 25 10 18 11 14 26 11 27 28 10 29 30 31 32 33 34 17 35 36 15 37 38 16 19 16 39 40 20 41 42 43 23 21 45 22 46 22 47 48 1.4311 0.9708 1.3604 0.9727 1.5702 1.5657 1.5518 1.5446 1.5504 1.5446 1.0988 1.5418 1.5341 1.1006 1.5266 1.469 1.5433 1.5235 1.0993 1.5341 1.0936 1.099 1.5232 1.0968 1.0946 1.0965 1.096 1.0981 1.0976 1.51 1.0943 1.0962 1.5252 1.0955 1.0981 1.4088 1.4068 1.5066 1.0972 1.0966 1.4048 1.0909 1.0915 1.0976 1.2005 1.3954 1.0871 1.393 1.0881 1.3897 1.0867 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 22 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 13 1 1 1 3 3 10 5 5 5 11 11 14 3 3 3 11 11 27 4 4 4 10 10 29 6 6 6 9 9 31 7 7 7 8 8 33 3 3 3 17 17 35 5 5 5 15 15 37 7 7 16 13 13 13 16 16 39 14 14 15 12 12 12 41 41 42 14 14 21 16 16 22 19 19 22 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 44 49 6 8 12 8 12 12 5 9 24 9 24 24 7 13 25 13 25 25 3 10 18 10 18 18 11 14 26 14 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 17 35 36 35 36 36 15 37 38 37 38 38 16 19 19 16 39 40 39 40 40 15 20 20 41 42 43 42 43 43 21 45 45 22 46 46 22 47 47 20 21 21 109.652 108.9195 103.4488 109.5793 110.9546 112.6121 111.1354 109.026 114.2794 106.2117 109.3257 111.0004 108.2021 107.6237 110.6701 111.3449 108.8585 109.9104 108.5267 107.4264 111.3934 106.6019 108.9243 103.2598 114.8092 111.4771 109.4169 113.6804 107.3773 113.2199 108.1933 104.5473 114.3037 113.8083 108.5839 108.8758 106.6843 103.8231 106.0641 109.6423 113.7397 110.2459 110.5919 106.5833 103.4217 112.1085 112.8162 110.1119 110.5021 107.8569 114.2428 110.7668 108.995 107.5165 109.0979 105.8783 110.7779 111.2413 111.4527 108.5838 109.3539 105.2469 110.0406 111.2451 109.8979 108.9174 109.8597 106.8202 121.1956 120.1867 118.512 112.8626 109.5954 108.5094 108.2795 109.8987 107.5619 121.7603 119.7748 118.4373 114.6044 113.0302 108.1542 109.8386 105.3701 105.0927 121.13 120.5875 118.2823 120.7609 119.8382 119.3998 119.9807 119.2338 120.7854 120.0906 120.134 119.7742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A99 A100 A101 A102 6 18 6 18 18 23 18 23 23 48 23 48 17 41 17 41 -1 -1 -2 -2 179.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9298 179.981 179.9857 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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 44 44 44 49 49 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 3 3 3 18 18 18 5 5 5 14 14 14 26 26 26 5 5 11 11 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 7 7 19 19 7 7 16 16 13 13 39 39 40 40 14 14 15 15 14 14 45 45 16 16 46 46 19 19 47 47 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 10 18 20 21 5 9 24 5 9 24 5 9 24 1 10 18 1 10 18 1 10 18 11 27 28 11 27 28 11 27 28 17 35 36 17 35 36 17 35 36 7 13 25 7 13 25 7 13 25 10 29 30 10 29 30 10 29 30 11 14 26 11 14 26 11 14 26 15 37 38 15 37 38 15 37 38 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 16 19 16 19 16 19 7 33 34 7 33 34 7 33 34 6 31 32 6 31 32 6 31 32 41 42 43 41 42 43 41 42 43 16 39 40 16 39 40 16 39 40 15 20 15 20 21 45 21 45 14 20 14 20 14 20 22 46 22 46 22 47 22 47 2 21 2 21 2 20 2 20 -46.3526 65.6012 -173.9938 -179.8982 -0.315 136.6425 13.9194 -101.9356 16.3346 -106.3886 137.7565 -104.1107 133.1662 17.3112 79.448 -34.6054 -156.1615 -162.3324 83.6142 -37.9419 -39.6743 -153.7277 84.7162 -55.8048 178.233 63.1542 -170.3586 63.6792 -51.3996 65.8069 -60.1553 -175.2341 -177.8912 61.2323 -55.8901 -63.3687 175.7549 58.6324 61.3359 -59.5405 -176.663 41.8996 164.4619 -77.2923 161.9807 -75.4569 42.7889 -80.1397 42.4227 160.6685 11.9234 -107.098 133.691 -112.847 128.1316 8.9206 128.9226 9.9012 -109.3098 -64.2514 168.0824 52.9548 172.354 44.6879 -70.4398 55.1406 -72.5256 172.3468 173.7693 52.9667 -65.126 -63.2322 175.9653 57.8725 54.6654 -66.1371 175.7701 -74.9201 166.492 44.4885 42.5523 -76.0355 161.961 166.33 47.7422 -74.2613 25.4017 -96.1848 147.712 153.3255 31.7389 -84.3642 -91.2896 147.1239 31.0207 -15.0181 168.7748 -140.6904 43.1025 101.7724 -74.4346 34.2102 157.5698 -88.0439 162.7098 -73.9306 40.4557 -85.8165 37.5431 151.9295 -33.8649 86.098 -154.8527 84.7585 -155.2785 -36.2293 -157.6254 -37.6625 81.3868 -58.817 68.071 -176.0073 63.6209 -169.491 -53.5693 177.9616 -55.1503 60.7714 50.5147 -70.244 172.5664 172.7062 51.9475 -65.2421 -70.6128 168.6284 51.4389 2.5411 -179.4006 178.8101 -3.1317 178.8466 -0.9928 2.5389 -177.3006 -20.555 161.3617 100.9512 -77.1321 -141.8219 40.0947 1.889 -178.5065 -179.9885 -0.384 -0.6363 179.472 179.2068 -0.6849 179.6374 0.0528 0.0313 -179.5534 179.7305 -0.685 -0.3795 179.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 16062 LenP2D= 51262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.79D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00233 0.00281 0.00394 0.00498 0.00591 0.00663 0.00726 0.01064 0.01227 0.01452 0.01578 0.02043 0.02070 0.02083 0.02099 0.02180 0.02186 0.02208 0.02213 0.02424 0.02522 0.02970 0.03044 0.03175 0.03278 0.03442 0.03634 0.03989 0.04040 0.04062 0.04367 0.04609 0.04680 0.04752 0.04790 0.04941 0.04987 0.05124 0.05253 0.05344 0.05427 0.05448 0.05607 0.05786 0.05832 0.05904 0.06001 0.06343 0.06608 0.06846 0.07205 0.07234 0.07552 0.07997 0.08147 0.08252 0.08347 0.08474 0.08889 0.09124 0.09393 0.09822 0.10271 0.10609 0.11539 0.11767 0.12687 0.13168 0.15158 0.15541 0.15819 0.15901 0.16001 0.16003 0.16016 0.16028 0.16110 0.16444 0.16759 0.18028 0.18705 0.19760 0.21894 0.22060 0.22537 0.23385 0.23761 0.24424 0.24496 0.24776 0.25253 0.25649 0.26771 0.27491 0.27768 0.28039 0.28470 0.28648 0.28742 0.29115 0.29919 0.30932 0.31203 0.31886 0.32974 0.33617 0.33793 0.33802 0.33831 0.33884 0.33896 0.33924 0.33966 0.33997 0.34060 0.34075 0.34143 0.34175 0.34258 0.34303 0.34413 0.34589 0.34701 0.34837 0.35049 0.35158 0.35201 0.35508 0.36944 0.37917 0.40063 0.41430 0.44160 0.45808 0.46219 0.46919 0.50997 0.52859 0.53699 1.03676 RFO step: Lambda=-2.06465033D-07. 1 2 3 0.00101551 0.00000193 0.00000000 0.00000176 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 2.82027 1.87498 2.66353 1.86926 3.00893 3.01636 2.93939 2.94511 2.94124 2.95831 2.09850 2.92922 2.91897 2.10268 2.93781 2.78017 2.95663 2.89992 2.10544 2.93005 2.08736 2.09265 2.92195 2.09583 2.08801 2.08707 2.08486 2.09148 2.09154 2.91690 2.09379 2.09237 2.91310 2.09244 2.09722 2.69591 2.67984 2.88323 2.09843 2.09135 2.67236 2.08869 2.08366 2.08982 2.32632 2.66397 2.07068 2.66245 2.07026 2.67348 2.07488 2.02982 1.88206 1.93024 1.80922 1.90448 1.93066 1.91958 1.95333 1.94186 1.98332 1.86436 1.88620 1.95662 1.85588 1.91633 1.92395 1.95060 1.89682 1.91786 1.89449 1.87862 1.94162 1.90255 1.83161 1.80851 2.01895 1.96096 1.92289 1.97596 1.84430 1.97402 1.87765 1.86047 1.97524 1.92288 1.90527 1.91092 1.90058 1.84421 1.84167 1.94087 1.95664 1.93047 1.94697 1.84919 1.80639 1.91613 1.93060 1.93341 1.99259 1.88381 1.96990 1.90821 1.91469 1.89381 1.91434 1.85950 2.03198 1.88623 1.88924 1.90792 1.88898 1.85129 1.93034 1.93353 1.90160 1.91385 1.91611 1.86731 2.13176 2.08880 2.06203 1.96001 1.90242 1.92891 1.90377 1.91266 1.85278 2.11336 2.09324 2.07656 1.95875 1.93507 1.92059 1.88717 1.87617 1.88350 2.13189 2.08266 2.06863 2.10892 2.10475 2.06950 2.07518 2.10106 2.10694 2.04283 2.14526 2.09508 3.18746 3.12909 3.13502 3.15136 -1.21013 0.77344 2.87745 -3.13297 0.00262 2.32769 0.16078 -1.90025 0.28286 -1.88406 2.33810 -1.85893 2.25734 0.19631 1.50070 -0.54108 -2.69510 -2.74824 1.49317 -0.66085 -0.58038 -2.62216 1.50701 -1.03358 3.10379 1.08604 -3.00721 1.13016 -0.88760 1.10149 -1.04433 -3.06208 -3.09452 1.03467 -0.96318 -1.08656 3.04264 1.04479 1.06880 -1.08520 -3.08305 0.75676 2.89500 -1.31750 2.87287 -1.27208 0.79861 -1.31595 0.82229 2.89298 0.28156 -1.81231 2.40428 -1.90167 2.28765 0.22105 2.32276 0.22888 -1.83772 -1.11844 2.93481 0.90494 3.00738 0.77745 -1.25243 0.95723 -1.27269 2.98062 3.02686 0.90098 -1.14868 -1.11461 3.04269 0.99303 0.94538 -1.18049 3.05303 -1.34318 2.87533 0.79822 0.72581 -1.33887 2.86720 2.91743 0.85276 -1.22436 0.38114 -1.72838 2.52158 2.61214 0.50262 -1.53061 -1.62120 2.55246 0.51923 -0.25700 2.92222 -2.46000 0.71922 1.76329 -1.34067 0.68872 2.80643 -1.45190 2.84114 -1.32434 0.70052 -1.43353 0.68418 2.70903 -0.62574 1.42690 -2.72544 1.47497 -2.75558 -0.62473 -2.75470 -0.70206 1.42878 -1.05008 1.06234 -3.13848 1.09265 -3.07812 -0.99575 3.10162 -1.06915 1.01322 0.88539 -1.22626 3.02707 3.02280 0.91115 -1.11870 -1.21360 2.95794 0.92809 0.03803 -3.11187 -3.14064 -0.00735 3.11156 -0.02738 0.00610 -3.13284 -0.35239 2.79744 1.75848 -1.37488 -2.50322 0.64660 0.00284 3.13870 3.13630 -0.01102 -0.00017 -3.13891 3.13879 0.00005 3.13902 0.00325 0.00304 -3.13273 -3.13998 -0.00456 -0.00125 3.13417 0.00013 -0.00001 0.00015 -0.00001 -0.00003 -0.00005 0.00002 -0.00009 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 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-0.00007 -0.00004 -0.00001 0.00022 -0.00016 0.00014 -0.00009 -0.00005 0.00003 -0.00030 0.00026 -0.00005 0.00002 -0.00007 0.00002 0.00010 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00043 0.00003 0.00014 0.00010 -0.00006 0.00020 -0.00011 0.00005 0.00004 0.00004 -0.00008 0.00005 -0.00007 0.00012 -0.00005 0.00003 0.00000 -0.00003 0.00007 0.00003 -0.00005 0.00014 0.00000 -0.00017 0.00011 -0.00002 0.00013 -0.00008 -0.00002 -0.00012 -0.00003 -0.00006 -0.00003 0.00000 0.00007 0.00006 0.00001 0.00025 -0.00032 0.00017 -0.00028 0.00019 0.00000 0.00001 -0.00003 0.00006 0.00001 -0.00004 -0.00003 -0.00002 0.00006 0.00003 0.00009 -0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 0.00006 0.00013 0.00006 -0.00010 -0.00001 -0.00009 0.00001 -0.00002 -0.00005 0.00007 -0.00005 0.00012 -0.00007 -0.00008 -0.00001 0.00010 -0.00005 -0.00009 0.00014 -0.00030 0.00014 0.00019 -0.00010 -0.00597 -0.00606 -0.00573 -0.00022 -0.00020 -0.00027 -0.00029 -0.00022 -0.00034 -0.00035 -0.00029 -0.00058 -0.00059 -0.00053 0.00041 0.00051 0.00022 0.00039 0.00049 0.00020 0.00054 0.00064 0.00035 -0.00017 -0.00025 -0.00025 -0.00030 -0.00038 -0.00038 -0.00012 -0.00020 -0.00020 0.00138 0.00095 0.00076 0.00134 0.00091 0.00072 0.00135 0.00092 0.00073 0.00048 0.00051 0.00049 0.00049 0.00052 0.00050 0.00053 0.00056 0.00054 -0.00002 -0.00024 0.00000 0.00001 -0.00021 0.00003 -0.00011 -0.00033 -0.00009 -0.00002 -0.00002 -0.00014 -0.00006 -0.00007 -0.00019 -0.00002 -0.00003 -0.00015 0.00001 -0.00006 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00006 0.00000 -0.00013 -0.00009 -0.00001 -0.00055 -0.00051 -0.00043 -0.00044 -0.00040 -0.00032 -0.00050 -0.00044 -0.00045 -0.00049 -0.00042 -0.00044 -0.00045 -0.00039 -0.00040 0.00016 0.00005 0.00023 0.00013 0.00027 0.00017 0.00059 0.00050 0.00061 0.00072 0.00062 0.00073 0.00070 0.00060 0.00071 0.00036 0.00036 0.00013 0.00050 0.00051 0.00028 0.00037 0.00038 0.00015 0.00221 0.00232 0.00230 0.00269 0.00280 0.00278 0.00285 0.00296 0.00294 -0.00003 -0.00009 -0.00008 0.00001 -0.00004 -0.00004 0.00000 -0.00005 -0.00005 -0.00019 -0.00011 -0.00009 -0.00001 0.00006 0.00012 -0.00004 0.00002 0.00011 0.00003 0.00023 0.00016 0.00018 0.00011 0.00003 0.00004 0.00011 0.00011 0.00007 0.00006 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00007 -0.00005 -0.00006 -0.00004 2.82040 1.87498 2.66376 1.86926 3.00876 3.01625 2.93944 2.94484 2.94129 2.95828 2.09844 2.92921 2.91895 2.10263 2.93785 2.78012 2.95664 2.89986 2.10539 2.93004 2.08732 2.09266 2.92187 2.09583 2.08801 2.08701 2.08488 2.09145 2.09154 2.91694 2.09381 2.09231 2.91303 2.09246 2.09722 2.69594 2.67984 2.88325 2.09840 2.09134 2.67236 2.08863 2.08369 2.08979 2.32629 2.66399 2.07068 2.66242 2.07025 2.67340 2.07485 2.02981 1.88228 1.93008 1.80936 1.90439 1.93061 1.91961 1.95303 1.94212 1.98327 1.86438 1.88613 1.95664 1.85598 1.91629 1.92395 1.95064 1.89681 1.91787 1.89449 1.87859 1.94119 1.90258 1.83175 1.80861 2.01888 1.96116 1.92278 1.97601 1.84434 1.97406 1.87757 1.86052 1.97517 1.92299 1.90522 1.91095 1.90058 1.84418 1.84174 1.94090 1.95659 1.93060 1.94697 1.84901 1.80650 1.91611 1.93073 1.93334 1.99258 1.88369 1.96987 1.90815 1.91465 1.89381 1.91442 1.85956 2.03199 1.88648 1.88893 1.90809 1.88869 1.85148 1.93034 1.93353 1.90156 1.91391 1.91613 1.86727 2.13173 2.08877 2.06209 1.96005 1.90251 1.92885 1.90375 1.91263 1.85276 2.11335 2.09319 2.07661 1.95888 1.93513 1.92049 1.88716 1.87608 1.88351 2.13187 2.08261 2.06870 2.10887 2.10487 2.06943 2.07510 2.10105 2.10703 2.04279 2.14517 2.09522 3.18716 3.12923 3.13521 3.15126 -1.21610 0.76738 2.87172 -3.13319 0.00242 2.32742 0.16049 -1.90047 0.28252 -1.88441 2.33781 -1.85950 2.25675 0.19579 1.50111 -0.54058 -2.69488 -2.74785 1.49366 -0.66065 -0.57984 -2.62152 1.50736 -1.03375 3.10354 1.08579 -3.00751 1.12977 -0.88798 1.10137 -1.04453 -3.06228 -3.09314 1.03562 -0.96242 -1.08521 3.04354 1.04550 1.07015 -1.08428 -3.08231 0.75725 2.89551 -1.31700 2.87336 -1.27157 0.79911 -1.31541 0.82285 2.89352 0.28155 -1.81255 2.40427 -1.90165 2.28744 0.22108 2.32265 0.22856 -1.83781 -1.11846 2.93479 0.90480 3.00731 0.77738 -1.25261 0.95721 -1.27273 2.98047 3.02687 0.90092 -1.14867 -1.11458 3.04265 0.99306 0.94539 -1.18056 3.05303 -1.34330 2.87524 0.79821 0.72526 -1.33938 2.86677 2.91699 0.85235 -1.22468 0.38065 -1.72882 2.52112 2.61166 0.50219 -1.53105 -1.62165 2.55207 0.51883 -0.25684 2.92227 -2.45977 0.71935 1.76356 -1.34050 0.68931 2.80692 -1.45130 2.84186 -1.32371 0.70125 -1.43283 0.68478 2.70974 -0.62538 1.42726 -2.72531 1.47547 -2.75507 -0.62446 -2.75432 -0.70168 1.42893 -1.04787 1.06465 -3.13618 1.09534 -3.07532 -0.99297 3.10447 -1.06619 1.01617 0.88536 -1.22635 3.02699 3.02281 0.91111 -1.11874 -1.21360 2.95788 0.92804 0.03784 -3.11198 -3.14073 -0.00736 3.11162 -0.02726 0.00606 -3.13282 -0.35228 2.79747 1.75871 -1.37473 -2.50304 0.64671 0.00287 3.13874 3.13640 -0.01091 -0.00010 -3.13885 3.13880 0.00005 3.13904 0.00325 0.00305 -3.13274 -3.14005 -0.00461 -0.00131 3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000017 0.008165 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.081176e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 19 19 20 20 21 21 23 6 44 22 49 4 6 8 12 5 9 24 7 13 25 10 18 11 14 26 11 27 28 10 29 30 31 32 33 34 17 35 36 15 37 38 16 19 16 39 40 20 41 42 43 23 21 45 22 46 22 47 48 1.4924 0.9922 1.4095 0.9892 1.5923 1.5962 1.5555 1.5585 1.5564 1.5655 1.1105 1.5501 1.5447 1.1127 1.5546 1.4712 1.5646 1.5346 1.1141 1.5505 1.1046 1.1074 1.5462 1.1091 1.1049 1.1044 1.1033 1.1068 1.1068 1.5436 1.108 1.1072 1.5415 1.1073 1.1098 1.4266 1.4181 1.5257 1.1104 1.1067 1.4142 1.1053 1.1026 1.1059 1.231 1.4097 1.0958 1.4089 1.0955 1.4147 1.098 1.0741 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 22 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 13 1 1 1 3 3 10 5 5 5 11 11 14 3 3 3 11 11 27 4 4 4 10 10 29 6 6 6 9 9 31 7 7 7 8 8 33 3 3 3 17 17 35 5 5 5 15 15 37 7 7 16 13 13 13 16 16 39 14 14 15 12 12 12 41 41 42 14 14 21 16 16 22 19 19 22 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 44 49 6 8 12 8 12 12 5 9 24 9 24 24 7 13 25 13 25 25 3 10 18 10 18 18 11 14 26 14 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 17 35 36 35 36 36 15 37 38 37 38 38 16 19 19 16 39 40 39 40 40 15 20 20 41 42 43 42 43 43 21 45 45 22 46 46 22 47 47 20 21 21 107.834 110.5946 103.6607 109.1188 110.6186 109.9836 111.9177 111.2603 113.636 106.8198 108.0713 112.1059 106.334 109.7974 110.2343 111.7612 108.6795 109.8855 108.5464 107.637 111.2465 109.0078 104.9436 103.6198 115.6771 112.3549 110.1737 113.214 105.6706 113.1029 107.5814 106.5971 113.1727 110.1728 109.1638 109.4876 108.8953 105.6657 105.52 111.2037 112.107 110.6077 111.553 105.9507 103.4983 109.786 110.6152 110.7764 114.1671 107.9344 112.8671 109.3323 109.7035 108.5074 109.6839 106.5414 116.424 108.0729 108.2457 109.3159 108.2303 106.071 110.6005 110.7828 108.9534 109.6558 109.7852 106.9889 122.1411 119.6793 118.1458 112.3005 109.0005 110.5184 109.0782 109.5873 106.1565 121.0866 119.9337 118.9781 112.2279 110.8714 110.0416 108.127 107.4968 107.9165 122.1482 119.3278 118.5238 120.8323 120.5931 118.5738 118.8992 120.3819 120.7186 117.0456 122.9143 120.0392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A99 A100 A101 6 18 6 18 23 18 23 48 23 17 41 17 -1 -1 -2 182.6278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2839 179.6235 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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 44 44 44 49 49 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 3 3 3 18 18 18 5 5 5 14 14 14 26 26 26 5 5 11 11 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 7 7 19 19 7 7 16 16 13 13 39 39 40 40 14 14 15 15 14 14 45 45 16 16 46 46 19 19 47 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 6 6 6 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 10 18 20 21 5 9 24 5 9 24 5 9 24 1 10 18 1 10 18 1 10 18 11 27 28 11 27 28 11 27 28 17 35 36 17 35 36 17 35 36 7 13 25 7 13 25 7 13 25 10 29 30 10 29 30 10 29 30 11 14 26 11 14 26 11 14 26 15 37 38 15 37 38 15 37 38 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 16 19 16 19 16 19 7 33 34 7 33 34 7 33 34 6 31 32 6 31 32 6 31 32 41 42 43 41 42 43 41 42 43 16 39 40 16 39 40 16 39 40 15 20 15 20 21 45 21 45 14 20 14 20 14 20 22 46 22 46 22 47 22 47 2 21 2 21 2 20 2 -69.3355 44.3151 164.8656 -179.506 0.1502 133.367 9.2119 -108.8763 16.2065 -107.9486 133.9633 -106.5088 129.3362 11.248 85.9837 -31.0018 -154.4179 -157.4623 85.5522 -37.8639 -33.2533 -150.2389 86.3451 -59.2197 177.8341 62.2253 -172.3006 64.7532 -50.8556 63.1105 -59.8357 -175.4445 -177.3031 59.2821 -55.1863 -62.255 174.3302 59.8619 61.2377 -62.1771 -176.6455 43.3593 165.8712 -75.487 164.6031 -72.885 45.7567 -75.3982 47.1136 165.7554 16.1325 -103.8375 137.7549 -108.9575 131.0726 12.665 133.0841 13.1141 -105.2934 -64.0822 168.1523 51.8493 172.3099 44.5444 -71.7587 54.8455 -72.92 170.7769 173.4263 51.6226 -65.8143 -63.8627 174.3335 56.8966 54.1664 -67.6373 174.9258 -76.9584 164.7445 45.7344 41.5857 -76.7114 164.2785 167.1564 48.8593 -70.1508 21.838 -99.029 144.4758 149.6647 28.7978 -87.6974 -92.8879 146.2452 29.75 -14.725 167.431 -140.9479 41.2081 101.0292 -76.8147 39.4609 160.7965 -83.188 162.7856 -75.8788 40.1367 -82.1351 39.2005 155.2161 -35.852 81.7553 -156.1563 84.5096 -157.883 -35.7946 -157.8324 -40.225 81.8633 -60.1651 60.8673 -179.8217 62.6043 -176.3633 -57.0523 177.7099 -61.2576 58.0533 50.7289 -70.2596 173.4386 173.1936 52.2051 -64.0968 -69.5342 169.4773 53.1754 2.1791 -178.297 -179.9453 -0.4214 178.2792 -1.5688 0.3496 -179.4984 -20.1904 160.2813 100.7534 -78.775 -143.424 37.0477 0.1627 179.8345 179.6966 -0.6316 -0.01 -179.8464 179.8392 0.0028 179.8526 0.1859 0.1743 -179.4924 -179.9075 -0.2612 -0.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:17,23,12,18,15,21,13,19,11,9,8,10,20,16,22,14,7,5,4,3,6,2,1/CRV:2.2,4.2,6.3,8.3,13.3,14.3,15.3,16.3/rA:49OOCCCCCCCCCCCC3CC3CC2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s3;s5;s7;s13;s14s15;s12;s6;s14;s16;s19;s2s20s21;s18;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s19;s20;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.134303 0.000000 2.549838 8.701599 0.000000 3.216007 8.055680 1.592255 0.000000 4.717215 6.573192 2.635330 1.556439 0.000000 1.492422 10.092110 1.596191 2.506707 3.768419 0.000000 5.379144 5.790321 2.935311 2.548347 1.550074 4.416429 0.000000 3.866424 7.970243 1.555460 2.564586 2.756457 2.581529 2.595649 0.000000 3.010297 9.089457 2.535453 1.565471 2.589798 2.435128 3.934184 3.505600 0.000000 2.481027 9.916189 2.476556 2.477278 3.503400 1.554620 4.600901 3.208804 1.546232 0.000000 5.123771 6.572198 2.592610 3.053002 2.554094 3.983726 1.564582 1.550513 4.339845 4.475515 0.000000 2.837835 9.100140 1.558487 2.590727 3.603959 2.614165 3.434792 2.570285 3.724694 3.825973 3.118564 0.000000 5.716919 6.207059 3.987891 2.567312 1.544653 5.001241 2.533280 4.297638 3.213365 4.503137 3.915765 4.752978 0.000000 6.896133 4.256217 4.454012 3.925162 2.575429 5.891505 1.534569 3.896536 5.161221 5.910279 2.585926 4.914480 2.891911 0.000000 7.118798 4.933929 5.169260 3.925978 2.537309 6.237409 3.031219 5.083507 4.529809 5.661392 4.388949 5.976871 1.541546 2.571160 0.000000 7.607506 3.714491 5.332808 4.434244 2.931929 6.630503 2.592202 4.928862 5.395205 6.340843 3.831906 5.952614 2.547399 1.426616 1.525740 0.000000 3.308487 10.060145 2.636760 4.015120 4.961590 3.204711 4.587614 3.158559 4.981917 4.686345 3.819395 1.543559 6.223779 5.986408 7.357550 7.172494 0.000000 2.350350 10.821211 2.597561 3.829263 4.867427 1.471205 5.287051 2.912241 3.771887 2.514179 4.445936 3.395678 6.237878 6.702221 7.329344 7.564220 3.338679 0.000000 7.831145 3.746234 5.316189 5.098589 3.883709 6.809383 2.553625 4.528693 6.424347 7.022416 3.007891 5.551370 4.296200 1.418111 3.853855 2.440273 6.361078 7.433938 0.000000 9.017396 2.403655 6.707805 5.848298 4.341307 8.018705 3.881798 6.187215 6.774772 7.707513 4.971094 7.269568 3.834471 2.459364 2.533445 1.414153 8.425063 8.896725 2.801347 0.000000 9.209435 2.480965 6.699250 6.373216 5.042959 8.170819 3.867421 5.879008 7.625756 8.282116 4.375837 6.948081 5.175457 2.475043 4.367257 2.841931 7.747577 8.788886 1.409710 2.445838 0.000000 9.734598 1.409477 7.295199 6.682385 5.219283 8.699607 4.382051 6.590811 7.769006 8.575932 5.194508 7.700654 4.980312 2.848260 3.839617 2.455032 8.679558 9.442827 2.432371 1.408909 1.414743 0.000000 3.414583 11.545521 3.698894 5.001297 5.911269 2.701524 6.202787 3.662079 4.935205 3.570331 5.148788 4.364667 7.335399 7.543840 8.326867 8.464474 3.944937 1.231037 8.140021 9.742724 9.464188 10.193014 0.000000 3.408428 8.216883 2.205766 1.110476 2.151240 3.151654 2.872770 3.378215 2.204868 3.314436 3.626695 2.529713 2.659572 4.178468 4.141361 4.653430 4.063808 4.537729 5.318903 6.032744 6.565729 6.862779 5.737824 0.000000 5.015088 6.642625 2.996119 2.184011 1.112689 3.844191 2.176694 2.733368 2.709427 3.303697 2.730668 4.257248 2.159982 2.919301 2.700308 3.136732 5.459868 4.748294 4.159806 4.447234 5.229460 5.338459 5.679721 3.061914 0.000000 5.272766 6.180351 3.020349 2.656477 2.139396 4.581044 1.114149 3.096813 4.184616 4.977328 2.177689 3.020741 2.816473 2.138450 3.550554 3.148676 4.236242 5.551993 2.930163 4.366196 4.220629 4.799799 6.527405 2.545095 3.059297 0.000000 4.054955 8.674517 2.196490 3.535102 3.856193 2.856263 3.523652 1.104583 4.372215 3.779863 2.183323 2.815782 5.393783 4.739492 6.148945 5.877946 2.815219 2.649328 5.131075 7.066847 6.462990 7.320771 3.086728 4.264065 3.798495 3.914512 0.000000 4.184229 8.009065 2.185552 2.801215 2.792927 2.727083 3.016368 1.107384 3.327983 2.851093 2.177720 3.521836 4.287249 4.124790 4.934812 4.935092 4.140107 2.958683 4.869995 6.163447 6.117757 6.672832 3.625417 3.819783 2.333796 3.768205 1.762665 0.000000 2.894707 9.832563 3.168268 2.221854 3.409126 2.889643 4.707113 4.398688 1.109063 2.197273 5.218520 4.022730 3.728160 5.941818 5.154283 6.119580 5.283516 4.281924 7.219176 7.488315 8.416060 8.525893 5.466792 2.354735 3.717376 4.742608 5.196001 4.355944 0.000000 4.081405 8.727420 3.412406 2.230131 2.614652 3.402631 4.134078 4.074845 1.104926 2.206117 4.720135 4.679860 2.883805 5.106125 3.994882 5.064993 5.973552 4.608701 6.449186 6.367729 7.522805 7.479000 5.693388 2.874241 2.478264 4.550546 5.024304 3.674542 1.767599 0.000000 3.424994 9.518915 2.838208 2.906834 3.485052 2.190668 4.518505 3.003684 2.195933 1.104430 4.242010 4.347130 4.583614 5.681773 5.494274 6.088660 5.118703 2.694640 6.739347 7.387117 7.937442 8.214902 3.525220 3.927449 2.953259 5.120244 3.559910 2.294560 3.090518 2.448638 0.000000 2.631361 10.940112 3.454595 3.450604 4.528921 2.200407 5.689263 4.243189 2.237139 1.103258 5.565323 4.650578 5.376247 6.985008 6.547540 7.342121 5.382809 2.868210 8.119161 8.697292 9.366753 9.616940 3.761160 4.142707 4.303485 6.026111 4.687601 3.850171 2.469717 2.748595 1.785314 0.000000 5.991702 6.136229 3.507224 3.899385 3.124654 4.717616 2.195298 2.172202 5.013251 5.035610 1.106763 4.180067 4.392510 2.629841 4.523007 3.793844 4.731459 4.987111 2.796856 4.741893 3.999240 4.829956 5.522462 4.586784 2.960853 3.033944 2.609007 2.367397 5.989185 5.221983 4.570470 6.105215 0.000000 5.429543 6.828018 3.034064 3.729811 3.432609 4.468732 2.200132 2.187500 5.129644 5.240849 1.106795 3.008610 4.686799 3.067716 5.183318 4.453168 3.415048 4.820680 3.092882 5.479064 4.451347 5.484314 5.438966 4.074157 3.787434 2.337623 2.400725 3.061611 5.894828 5.636704 5.124095 6.302401 1.774100 0.000000 3.881552 8.253281 2.174376 2.791538 3.395624 3.556232 2.846126 2.804961 4.204487 4.572849 2.751079 1.107988 4.416586 4.192533 5.512393 5.296876 2.177528 4.362859 4.716345 6.538694 6.082014 6.874963 5.294072 2.555597 4.200236 2.192038 3.175937 3.823200 4.551432 5.017844 4.986697 5.492310 3.843657 2.448971 0.000000 2.495082 9.727028 2.176097 2.760033 4.017503 2.826623 4.107333 3.513888 3.660267 3.940391 4.090412 1.107234 4.915955 5.571069 6.291125 6.458907 2.162838 3.813935 6.323962 7.798384 7.689845 8.339121 4.860386 2.353102 4.770589 3.550002 3.831587 4.340183 3.641453 4.678445 4.691143 4.600872 5.171588 4.033864 1.769980 0.000000 5.618546 7.082211 4.318177 2.761562 2.196763 5.016791 3.503550 4.825732 2.839785 4.247312 4.740871 5.206677 1.107274 3.964598 2.179615 3.495437 6.701728 6.318822 5.378220 4.682837 6.225499 5.926485 7.446463 2.866892 2.556352 3.772572 5.920499 4.673579 3.191567 2.268582 4.409071 4.951901 5.222736 5.570610 5.061868 5.208774 0.000000 5.848346 6.318855 4.218801 2.847647 2.175132 5.351113 2.733430 4.723454 3.709882 5.082270 4.223475 4.625768 1.109803 3.095114 2.183170 2.878061 6.128305 6.656524 4.375004 4.067563 5.245015 5.110870 7.796908 2.492642 3.077519 2.566273 5.769971 4.945119 3.990594 3.604939 5.338594 5.939948 4.856659 4.775622 4.141083 4.651449 1.782085 0.000000 7.302359 5.252488 5.417831 4.230299 2.855368 6.297855 3.560775 5.189739 4.549180 5.517965 4.669096 6.452634 2.173494 3.156685 1.110439 2.160674 7.780043 7.288926 4.382135 2.958186 4.839825 4.250360 8.216209 4.676025 2.567994 4.296711 6.237496 4.803580 5.279120 3.829746 5.178321 6.342687 4.624491 5.599495 6.125461 6.820400 2.454759 3.088944 0.000000 7.900797 4.944164 6.097773 4.748123 3.501133 7.139795 3.982158 6.136782 5.254045 6.512027 5.418995 6.805970 2.190224 3.400046 1.106693 2.164436 8.236847 8.306475 4.553259 2.687868 4.838727 4.065217 9.342420 4.784060 3.749161 4.314684 7.208837 6.016698 5.718213 4.654141 6.421813 7.328066 5.580081 6.140958 6.296037 7.004746 2.552664 2.486141 1.772503 0.000000 4.081130 9.696202 2.936679 4.404986 5.079072 3.621890 4.487472 2.872232 5.444345 5.034416 3.406876 2.212470 6.453760 5.765301 7.411444 7.048047 1.105287 3.469536 5.954605 8.223779 7.310094 8.342115 3.850074 4.635768 5.442566 4.301468 2.246411 3.858189 5.929148 6.342789 5.239456 5.808939 4.150169 2.878786 2.564378 3.103267 7.035008 6.457418 7.773757 8.357707 0.000000 2.769018 10.965730 2.919908 4.355752 5.490134 2.892223 5.360521 3.567272 5.004428 4.446127 4.555177 2.193419 6.774874 6.819188 7.981242 7.938539 1.102626 2.755030 7.287211 9.238819 8.686678 9.572213 3.251599 4.492301 5.874295 5.108878 3.121245 4.368971 5.226018 6.046930 4.944511 4.952640 5.405891 4.312483 3.099725 2.517236 7.107586 6.763100 8.307941 8.874349 1.787678 0.000000 4.033960 10.450680 3.573669 4.775637 5.699698 4.192419 5.195109 4.147061 5.814523 5.662513 4.559332 2.185301 6.832451 6.511343 7.974548 7.721125 1.105885 4.377496 6.774116 8.921547 8.116683 9.099844 4.928451 4.601277 6.323273 4.643471 3.826320 5.177020 5.989371 6.819938 6.167691 6.321899 5.494628 3.963580 2.496149 2.485387 7.351182 6.572936 8.508195 8.782368 1.783151 1.785778 0.000000 0.992197 10.967900 2.784408 2.937274 4.485624 2.029479 5.314932 4.250711 2.570464 2.523489 5.350954 3.081489 5.251530 6.789158 6.723877 7.357675 3.890086 3.199721 7.834691 8.769462 9.176440 9.586511 4.325332 2.931328 4.886628 5.141284 4.652078 4.534395 2.146326 3.620502 3.594114 2.638460 6.260760 5.721171 3.980712 2.493467 5.036316 5.313951 6.955236 7.406052 4.730881 3.536361 4.512112 0.000000 7.614073 4.633785 5.110891 5.214023 4.240476 6.618255 2.741009 4.235848 6.625903 7.058949 2.695178 5.156436 4.928176 2.175762 4.741936 3.435625 5.737343 7.097789 1.095755 3.897040 2.159449 3.419461 7.714845 5.432605 4.551667 2.969170 4.634685 4.746973 7.417632 6.814584 6.804032 8.161479 2.534036 2.427512 4.310402 6.020721 6.004018 4.950145 5.257524 5.508283 5.220144 6.701349 6.089589 7.731444 0.000000 9.681646 2.590435 7.485759 6.473561 4.976004 8.711058 4.774128 7.049244 7.229566 8.242889 5.935342 8.120074 4.202944 3.457052 2.739073 2.185628 9.348475 9.647716 3.896703 1.095533 3.428920 2.159098 10.522703 6.636870 5.020066 5.247383 7.977316 6.931795 7.887340 6.685546 7.919974 9.170010 5.708821 6.510274 7.429746 8.570814 4.864811 4.465607 3.011271 2.512353 9.201218 10.123958 9.860743 9.358376 4.992312 0.000000 9.971231 2.751928 7.447826 7.278066 6.018292 8.933106 4.734784 6.541197 8.581087 9.155104 5.014195 7.579517 6.238905 3.465502 5.465230 3.939876 8.217740 9.444896 2.181402 3.445040 1.097981 2.189530 10.035719 7.459305 6.197676 5.012612 6.986040 6.837539 9.379488 8.534009 8.791740 10.249657 4.571658 4.905289 6.682925 8.370313 7.301320 6.262699 5.917056 5.914697 7.687185 9.189476 8.513188 10.001672 2.488325 4.338107 0.000000 4.411967 12.245241 4.710751 6.043799 6.874819 3.775612 7.079823 4.492569 5.976191 4.569420 5.903684 5.293379 8.326044 8.357753 9.246820 9.314078 4.668519 2.305104 8.849454 10.545281 10.138693 10.920192 1.074133 6.792843 6.577742 7.438119 3.764548 4.413680 6.517342 6.687060 4.413729 4.674441 6.155111 6.127124 6.186412 5.826255 8.457670 8.812520 9.089766 10.284957 4.431375 3.945017 5.577448 5.344061 8.362197 11.343505 10.639869 0.000000 11.615176 0.989170 9.132454 8.626308 7.182729 10.561792 6.237732 8.317136 9.743022 10.497529 6.859178 9.438200 6.953976 4.727878 5.765073 4.436344 10.281999 11.209360 3.935795 3.241361 2.539690 1.986435 11.872994 8.785715 7.266241 6.585582 8.924944 8.418437 10.507791 9.452328 10.086332 11.547183 6.374522 6.986016 8.554394 10.119745 7.883974 7.024705 6.102066 5.847827 9.843927 11.222280 10.621959 11.508282 4.650549 3.561322 2.388887 12.523052 0.000000 0.6205066 0.1348706 0.1224093 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= 270 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15987 LenP2D= 50916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.21D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -964.410053780654 -964.561241764048 -0.151187983394 -964.871024892668 -0.309783128620 -964.877630405707 -0.006605513039 -964.889926858775 -0.012296453067 -964.891925057738 -0.001998198964 -964.892079869361 -0.000154811623 -964.892099537724 -0.000019668362 -964.892105641052 -0.000006103328 -964.892106345486 -0.000000704435 -964.892106470524 -0.000000125038 -964.892106758523 -0.000000287998 -964.892106785637 -0.000000027114 -964.892106787403 -0.000000001766 -964.892106787734 -0.000000000331 -964.892106787777 -0.000000000043 -964.892106787809 -0.000000000032 -964.892106788 17 9.612573642305e+02 -6.235773482059e+03 2.314562405934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 4160749568 MDV= 3364343745 LenX= 3364343745 LenY= 3364263780 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92662487e-01 -2.19948656e-01 4.70061532e-02 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 8 8 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 0.031875544 -0.009517475 0.014803070 -0.030719499 0.014801792 -0.005509508 -0.014120321 -0.008645425 0.009093663 -0.006249868 0.002713180 -0.008796450 0.000086042 -0.001628813 0.011563896 -0.006144608 -0.005618919 -0.024040078 -0.001947687 0.001979212 -0.003843628 -0.000278271 0.012131382 -0.009202930 -0.001135071 0.006950244 0.002057270 -0.003163477 0.012102444 -0.013866035 -0.000022406 -0.008142634 0.004290247 0.000437171 0.000486844 -0.009026221 0.001592334 -0.001362960 -0.003972214 0.009097016 -0.000384738 0.002286595 0.000155086 0.002342045 0.003771642 -0.005609995 0.001413426 -0.003245908 0.009488716 -0.017203365 0.021561858 -0.026675453 0.037290283 0.036765829 0.002470520 -0.001807903 -0.000880419 -0.001528316 0.009204767 0.000289639 0.010053511 -0.014901851 0.003080032 0.016044233 0.003887171 0.001328098 0.029303840 -0.034510052 -0.031750802 -0.004354734 -0.002964089 0.007790306 0.001048316 0.000051383 -0.007100674 0.005372119 0.000221520 0.008463404 0.006359522 -0.003675062 0.002520640 0.002081508 0.005127745 -0.005168401 0.003398660 0.006611547 0.002958915 -0.005524539 0.003908113 -0.001235788 -0.000847977 -0.003319999 -0.004821504 0.007370960 -0.002562454 -0.001913450 -0.004843977 0.000096381 -0.003996326 -0.000810723 -0.006036469 0.003450861 -0.009238503 0.000819632 -0.000373511 0.003893231 0.005190985 0.003614151 0.004801890 0.006307765 -0.000810915 -0.000165579 -0.002196549 0.006917532 0.000801711 0.004848865 -0.006691164 -0.006173398 0.004429668 -0.000046528 -0.002111545 -0.001697138 -0.007358201 0.004629610 0.003108160 -0.005237815 0.000904058 -0.005935183 0.006451895 -0.008800527 0.010017832 0.010069219 0.004549868 -0.004021615 0.000052641 -0.003800536 0.003799090 -0.000281777 -0.005007143 -0.007146744 0.000181976 0.003361067 -0.004060442 -0.003759415 -0.009902377 -0.012501598 -0.000433716 0.037290283 0.010034831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -964.912637864934 -964.912864145476 -0.000226280542 -964.912861266500 0.000002878976 -964.912867324468 -0.000006057968 -964.912896828362 -0.000029503894 -964.912894010728 0.000002817634 -964.912897931034 -0.000003920306 -964.912897958418 -0.000000027384 -964.912898008321 -0.000000049904 -964.912898009475 -0.000000001153 -964.912898009678 -0.000000000204 -964.912898009667 0.000000000011 -964.912898009719 -0.000000000052 -964.912898010 13 9.598441791997e+02 -6.183039351582e+03 2.289129148904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 4160749568 MDV= 3364343745 LenX= 3364343745 LenY= 3364263780 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788181 -18.759543 -9.976514 -9.961693 -9.912797 -9.910032 -9.907519 -9.904087 -9.902910 -9.902731 -9.902630 -9.902413 -9.901967 -9.901116 -9.900613 -9.900558 -9.897901 -9.894269 -9.893905 -9.890370 -9.887655 -9.885501 -9.868888 -0.964780 -0.929729 -0.790279 -0.773719 -0.737118 -0.717317 -0.699469 -0.692510 -0.670922 -0.666853 -0.646247 -0.628774 -0.623017 -0.574004 -0.563013 -0.557249 -0.544773 -0.533051 -0.513852 -0.506323 -0.484935 -0.472453 -0.465914 -0.444312 -0.438973 -0.430597 -0.422193 -0.414972 -0.409910 -0.406992 -0.394795 -0.384439 -0.368754 -0.365673 -0.354810 -0.353808 -0.351376 -0.344240 -0.339647 -0.335072 -0.331217 -0.329411 -0.320830 -0.315041 -0.310860 -0.303871 -0.299986 -0.290350 -0.288339 -0.284858 -0.279017 -0.277095 -0.273398 -0.261338 -0.253271 -0.245984 -0.241880 -0.236318 -0.215712 -0.212328 -0.186947 -0.035769 -0.019476 -0.009779 0.007976 0.035054 0.045170 0.070495 0.073667 0.082264 0.086685 0.089026 0.096755 0.099344 0.101513 0.109443 0.111815 0.118507 0.129059 0.132452 0.133745 0.138446 0.142191 0.146677 0.148385 0.151908 0.152789 0.158837 0.160496 0.163909 0.170302 0.175005 0.179127 0.182941 0.187910 0.188407 0.198625 0.201385 0.206097 0.210889 0.216049 0.221477 0.223256 0.228075 0.229020 0.231555 0.236255 0.240331 0.244946 0.258764 0.260799 0.277303 0.282225 0.285469 0.290123 0.295809 0.298588 0.307724 0.312945 0.317894 0.322974 0.325011 0.332581 0.339825 0.347801 0.349375 0.353525 0.358125 0.362237 0.369812 0.374789 0.379869 0.382623 0.391640 0.393594 0.402295 0.408252 0.413207 0.417865 0.421372 0.426903 0.432059 0.433832 0.446240 0.447958 0.455739 0.468233 0.472173 0.481641 0.486715 0.494420 0.502547 0.509540 0.511019 0.517274 0.524162 0.530386 0.540996 0.561891 0.568351 0.576623 0.578934 0.605366 0.610158 0.616484 0.621993 0.632083 0.638265 0.643602 0.664613 0.671625 0.689176 0.696171 0.702124 0.716292 0.729020 0.751883 0.755512 0.764276 0.808307 0.826615 0.833964 0.846539 0.863856 0.873987 0.879743 0.893114 0.912182 0.921796 0.929510 0.944328 0.950745 0.956184 0.957102 0.970707 0.985100 0.986509 1.000592 1.008113 1.011712 1.025659 1.040978 1.053652 1.071080 1.084953 1.094115 1.110183 1.119754 1.124275 1.134719 1.145931 1.160975 1.174722 1.195143 1.207254 1.216755 1.224015 1.234506 1.240933 1.252859 1.275056 1.287946 1.307621 1.326044 1.332195 1.345272 1.391782 1.437418 1.438081 1.464618 1.494358 1.509768 1.582422 1.695893 1.750861 1.790306 22.327844 22.427592 22.523940 22.553365 22.574870 22.583783 22.605602 22.619530 22.640499 22.658992 22.678975 22.691403 22.710977 22.714811 22.718880 22.735022 22.741267 22.759874 22.780421 22.786611 22.811665 41.523457 41.561445 29.117035 29.117347 15.959520 15.956861 15.958377 15.954401 15.948709 15.954376 15.957470 15.957091 15.957043 15.953443 15.955871 15.954408 15.957197 15.955497 15.956556 15.953107 15.956785 15.957221 15.956095 15.957254 15.956925 2.581999 2.459566 1.375959 1.477724 1.496255 1.366075 1.498273 1.579593 1.585755 1.592285 1.548749 1.529292 1.588756 1.398383 1.486522 1.454772 1.505472 1.412548 1.372345 1.510503 1.171839 1.352840 1.408155 1.215672 1.189321 1.439193 1.077528 1.344146 1.134150 1.032895 1.187757 1.178900 1.191680 1.112975 1.256570 1.311689 1.190261 1.306762 1.302695 1.280732 1.297425 1.407387 1.383128 1.322616 1.350395 1.224901 1.722891 1.448254 1.306821 1.344058 1.490332 1.484101 1.403901 1.505132 1.428705 1.446672 1.310159 1.455310 1.192647 1.964228 1.617854 1.359397 1.626772 1.544212 1.414681 1.466572 1.309020 1.138283 1.149134 1.290084 1.152021 1.238771 1.398767 1.355373 1.380181 1.408297 1.270060 1.172254 1.208756 1.134176 1.339938 1.258052 1.345920 1.284688 1.547589 1.269095 1.415862 1.342888 1.230809 1.312738 1.262861 1.334472 1.315503 1.341656 1.335762 1.510391 1.340922 1.298591 1.394736 1.413731 1.398492 1.475088 1.285031 1.398802 1.470613 1.423799 1.221472 1.454359 1.440965 1.406306 1.698013 1.557272 1.675585 1.609744 1.327623 1.759753 1.606483 1.518889 1.502781 1.671672 1.696059 1.504129 1.607902 1.651598 1.747975 1.542855 1.868154 1.837819 1.754040 1.854328 1.801431 1.994601 2.183712 1.833959 2.098383 2.198714 2.237405 1.741499 1.908022 2.018684 2.294756 2.055645 2.314359 1.942362 1.948400 2.127541 2.197014 2.207823 2.035609 1.929566 2.087876 2.097523 1.974365 1.798813 1.805076 1.968289 2.227142 2.053546 2.029524 1.976185 2.050003 2.083893 2.179172 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0.51403 0.24787 0.51701 0.27481 0.51660 0.28136 0.51464 0.25197 0.51277 0.26529 0.51168 0.22218 0.51390 0.26343 0.51729 0.27881 0.51737 0.27554 0.51399 0.28391 0.51596 0.27155 0.51324 0.26981 0.51135 0.26539 0.51360 0.25920 0.51274 0.27864 0.50967 0.22811 0.51128 0.28173 0.49032 0.17951 0.51857 0.24496 0.51240 0.23118 0.51385 0.26785 0.49994 0.21579 0.48573 0.16203 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 O O 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 -0.444142 -0.438850 0.391806 -0.197185 -0.088514 0.077463 -0.203772 -0.570335 -0.531482 -0.592722 -0.464674 -0.452885 -0.515595 0.223240 -0.585938 0.308063 -0.734797 0.306043 -0.332530 -0.550048 -0.445011 0.289377 -0.571062 0.236769 0.223239 0.222404 0.238104 0.208180 0.202035 0.233389 0.221938 0.266144 0.222666 0.203891 0.207088 0.202108 0.212484 0.216945 0.223256 0.227201 0.208626 0.262223 0.206989 0.330173 0.236464 0.256416 0.218305 0.284271 0.352243 0.00000 -4.89979370e-01 1.38370627e-03 -4.19287604e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2454 0.0035 -0.1066 1.2500 -155.1499 -124.3031 -137.5304 12.7988 -3.6421 3.1802 -16.1554 14.6914 1.4640 12.7988 -3.6421 3.1802 -115.9110 1.1697 -3.1523 -27.2961 -81.7428 -25.8121 20.7364 1.9892 -5.6237 15.6953 -9544.4410 -1816.2338 -766.3078 551.4759 -218.9954 83.8599 35.0750 -52.6568 39.5430 -1493.5099 -1647.8310 -420.1668 150.2119 -21.4597 -25.8461 0 -964.912898 3.578E-9 3.901E-5 -12.0111486,10.9226806,1.0884681,9.5156053,-2.7078374,2.3644006 C01 [X(C21H26O2)] -0.4899794 0.0013837 -0.0419288 @ 0.000039334 0.000012796 0.000128996 -0.000165073 0.000006740 -0.000030508 0.000044556 0.000014948 0.000095553 0.000017312 -0.000005792 0.000034229 0.000002535 -0.000016326 -0.000041516 -0.000085163 -0.000106479 -0.000185617 -0.000035010 0.000016747 0.000010159 -0.000029141 -0.000022890 0.000002552 0.000013185 -0.000054961 -0.000032592 -0.000008593 0.000013812 0.000055315 0.000025046 0.000000126 -0.000018195 -0.000046911 0.000054554 -0.000067545 -0.000034321 0.000002892 -0.000012694 -0.000001009 -0.000036103 0.000011649 0.000042343 -0.000004993 -0.000002602 -0.000021286 0.000027506 -0.000022741 0.000011179 0.000002050 -0.000046615 0.000005258 0.000005775 0.000020654 0.000036489 -0.000012530 -0.000010889 -0.000013138 0.000013361 -0.000007199 -0.000100732 0.000007141 -0.000021021 0.000221866 -0.000012553 0.000023826 -0.000016946 0.000024981 0.000031835 -0.000005110 -0.000018083 -0.000018649 0.000000533 0.000000692 0.000028097 0.000005663 -0.000010559 -0.000015518 -0.000011097 0.000016249 -0.000012472 0.000015740 0.000021795 -0.000006711 -0.000005010 0.000017025 0.000002883 0.000006824 0.000018102 0.000024474 0.000011220 0.000013232 0.000010358 -0.000004773 0.000015632 -0.000002490 0.000009317 0.000002807 0.000007911 -0.000008663 -0.000004365 0.000014185 -0.000008494 -0.000000456 0.000033737 0.000029205 0.000001891 -0.000022520 0.000004405 0.000008352 0.000011315 0.000003196 -0.000002224 -0.000000253 -0.000006746 -0.000003288 0.000007550 0.000002973 0.000001300 0.000001489 0.000023618 0.000015033 0.000010477 0.000018636 0.000003520 0.000031100 -0.000031198 -0.000025951 0.000000786 0.000013883 0.000000237 0.000006512 0.000008856 0.000002222 -0.000005392 -0.000013338 -0.000009850 -0.000008833 0.000017874 0.000000272 -0.000007571 0.000002329 0.000005328 0.000011593 0.000018378 0.000000284 -0.000017092 284.22349999999983 AuxInfo=1/0/N:17,23,12,18,15,21,13,19,11,9,8,10,20,16,22,14,7,5,4,3,6,2,1/CRV:2.2,4.2,6.3,8.3,13.3,14.3,15.3,16.3/rA:49OOCCCCCCCCCCCC3CC3CC2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s3;s5;s7;s13;s14s15;s12;s6;s14;s16;s19;s2s20s21;s18;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s19;s20;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066650 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:17,23,12,18,15,21,13,19,11,9,8,10,20,16,22,14,7,5,4,3,6,2,1/CRV:2.2,4.2,6.3,8.3,13.3,14.3,15.3,16.3/rA:49OOCCCCCCCCCCCC3CC3CC2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s3;s5;s7;s13;s14s15;s12;s6;s14;s16;s19;s2s20s21;s18;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s19;s20;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13252.inp" -scrdir="/scratch/" chk=000066650-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 000066650 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 16 16 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 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000051 0.022567 0.006184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.018924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.1530944932 282 656 282 84 84 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:17,23,12,18,15,21,13,19,11,9,8,10,20,16,22,14,7,5,4,3,6,2,1/CRV:2.2,4.2,6.3,8.3,13.3,14.3,15.3,16.3/rA:49OOCCCCCCCCCCCC3CC3CC2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s3;s5;s7;s13;s14s15;s12;s6;s14;s16;s19;s2s20s21;s18;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s19;s20;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.134304 0.000000 2.549838 8.701599 0.000000 3.216008 8.055681 1.592254 0.000000 4.717215 6.573192 2.635330 1.556439 0.000000 1.492422 10.092110 1.596191 2.506707 3.768420 0.000000 5.379144 5.790322 2.935310 2.548347 1.550074 4.416429 0.000000 3.866424 7.970243 1.555460 2.564586 2.756457 2.581528 2.595649 0.000000 3.010297 9.089457 2.535452 1.565470 2.589798 2.435129 3.934184 3.505600 0.000000 2.481028 9.916189 2.476556 2.477277 3.503400 1.554620 4.600901 3.208804 1.546232 0.000000 5.123771 6.572198 2.592610 3.053002 2.554095 3.983726 1.564581 1.550514 4.339845 4.475516 0.000000 2.837835 9.100140 1.558488 2.590727 3.603960 2.614165 3.434792 2.570286 3.724694 3.825974 3.118565 0.000000 5.716919 6.207060 3.987891 2.567312 1.544653 5.001241 2.533280 4.297638 3.213365 4.503137 3.915765 4.752978 0.000000 6.896133 4.256217 4.454012 3.925161 2.575429 5.891505 1.534569 3.896536 5.161221 5.910279 2.585925 4.914480 2.891911 0.000000 7.118798 4.933930 5.169260 3.925978 2.537309 6.237409 3.031220 5.083507 4.529809 5.661392 4.388949 5.976871 1.541546 2.571160 0.000000 7.607506 3.714491 5.332808 4.434244 2.931929 6.630503 2.592203 4.928862 5.395205 6.340843 3.831905 5.952615 2.547399 1.426616 1.525741 0.000000 3.308486 10.060145 2.636761 4.015121 4.961591 3.204710 4.587614 3.158559 4.981917 4.686346 3.819395 1.543559 6.223780 5.986408 7.357550 7.172494 0.000000 2.350350 10.821211 2.597561 3.829263 4.867427 1.471204 5.287051 2.912241 3.771888 2.514179 4.445936 3.395678 6.237878 6.702221 7.329343 7.564219 3.338679 0.000000 7.831144 3.746235 5.316188 5.098588 3.883709 6.809383 2.553625 4.528692 6.424346 7.022416 3.007891 5.551370 4.296199 1.418111 3.853855 2.440272 6.361078 7.433938 0.000000 9.017396 2.403656 6.707804 5.848298 4.341306 8.018705 3.881799 6.187215 6.774772 7.707513 4.971094 7.269568 3.834470 2.459364 2.533446 1.414153 8.425064 8.896725 2.801347 0.000000 9.209435 2.480965 6.699249 6.373215 5.042959 8.170819 3.867421 5.879009 7.625756 8.282116 4.375837 6.948081 5.175457 2.475043 4.367257 2.841931 7.747577 8.788886 1.409711 2.445838 0.000000 9.734598 1.409478 7.295199 6.682384 5.219282 8.699606 4.382051 6.590811 7.769005 8.575931 5.194508 7.700654 4.980312 2.848260 3.839617 2.455032 8.679558 9.442827 2.432371 1.408909 1.414742 0.000000 3.414584 11.545522 3.698895 5.001298 5.911270 2.701525 6.202787 3.662080 4.935206 3.570332 5.148789 4.364667 7.335400 7.543840 8.326867 8.464475 3.944937 1.231038 8.140021 9.742724 9.464188 10.193014 0.000000 3.408427 8.216883 2.205765 1.110476 2.151240 3.151653 2.872769 3.378214 2.204867 3.314436 3.626694 2.529713 2.659572 4.178467 4.141361 4.653430 4.063807 4.537728 5.318902 6.032744 6.565729 6.862778 5.737824 0.000000 5.015088 6.642625 2.996118 2.184010 1.112688 3.844191 2.176693 2.733368 2.709427 3.303697 2.730668 4.257249 2.159982 2.919300 2.700308 3.136732 5.459868 4.748293 4.159805 4.447234 5.229460 5.338458 5.679721 3.061914 0.000000 5.272766 6.180351 3.020349 2.656476 2.139396 4.581043 1.114148 3.096813 4.184615 4.977328 2.177689 3.020741 2.816474 2.138450 3.550555 3.148676 4.236242 5.551992 2.930162 4.366196 4.220629 4.799799 6.527405 2.545095 3.059297 0.000000 4.054955 8.674517 2.196490 3.535102 3.856194 2.856263 3.523651 1.104583 4.372216 3.779863 2.183324 2.815782 5.393783 4.739492 6.148945 5.877946 2.815220 2.649327 5.131075 7.066847 6.462990 7.320771 3.086728 4.264064 3.798495 3.914512 0.000000 4.184229 8.009065 2.185552 2.801214 2.792927 2.727083 3.016368 1.107384 3.327983 2.851093 2.177720 3.521836 4.287249 4.124790 4.934812 4.935091 4.140108 2.958683 4.869994 6.163446 6.117757 6.672831 3.625418 3.819782 2.333796 3.768204 1.762665 0.000000 2.894707 9.832564 3.168267 2.221854 3.409126 2.889643 4.707113 4.398688 1.109063 2.197273 5.218520 4.022729 3.728160 5.941818 5.154283 6.119580 5.283515 4.281923 7.219175 7.488314 8.416060 8.525893 5.466792 2.354735 3.717376 4.742608 5.196001 4.355943 0.000000 4.081406 8.727420 3.412406 2.230131 2.614651 3.402632 4.134078 4.074846 1.104927 2.206117 4.720135 4.679861 2.883805 5.106125 3.994881 5.064994 5.973553 4.608701 6.449186 6.367728 7.522804 7.479000 5.693389 2.874242 2.478264 4.550546 5.024305 3.674542 1.767600 0.000000 3.424995 9.518916 2.838209 2.906834 3.485052 2.190669 4.518505 3.003685 2.195933 1.104430 4.242010 4.347131 4.583614 5.681773 5.494273 6.088660 5.118704 2.694640 6.739347 7.387116 7.937442 8.214902 3.525221 3.927449 2.953260 5.120243 3.559910 2.294560 3.090518 2.448638 0.000000 2.631361 10.940112 3.454595 3.450604 4.528921 2.200408 5.689263 4.243189 2.237140 1.103258 5.565324 4.650578 5.376247 6.985008 6.547539 7.342121 5.382809 2.868211 8.119161 8.697292 9.366752 9.616940 3.761160 4.142707 4.303485 6.026111 4.687601 3.850170 2.469718 2.748595 1.785314 0.000000 5.991702 6.136230 3.507224 3.899385 3.124655 4.717615 2.195299 2.172202 5.013251 5.035610 1.106763 4.180067 4.392511 2.629842 4.523007 3.793844 4.731459 4.987110 2.796857 4.741893 3.999241 4.829956 5.522462 4.586784 2.960853 3.033944 2.609007 2.367396 5.989185 5.221983 4.570469 6.105215 0.000000 5.429542 6.828018 3.034064 3.729811 3.432609 4.468731 2.200132 2.187499 5.129644 5.240849 1.106794 3.008610 4.686799 3.067716 5.183318 4.453168 3.415049 4.820679 3.092882 5.479064 4.451347 5.484314 5.438966 4.074156 3.787434 2.337622 2.400724 3.061611 5.894827 5.636703 5.124095 6.302401 1.774100 0.000000 3.881552 8.253281 2.174376 2.791538 3.395624 3.556231 2.846125 2.804961 4.204487 4.572850 2.751079 1.107988 4.416586 4.192533 5.512393 5.296876 2.177528 4.362859 4.716344 6.538693 6.082014 6.874962 5.294072 2.555597 4.200236 2.192038 3.175937 3.823200 4.551432 5.017845 4.986697 5.492310 3.843657 2.448970 0.000000 2.495081 9.727029 2.176097 2.760033 4.017503 2.826623 4.107333 3.513888 3.660267 3.940391 4.090413 1.107234 4.915955 5.571069 6.291126 6.458908 2.162838 3.813935 6.323962 7.798384 7.689845 8.339121 4.860387 2.353102 4.770589 3.550002 3.831588 4.340184 3.641452 4.678446 4.691143 4.600872 5.171589 4.033864 1.769981 0.000000 5.618546 7.082211 4.318176 2.761562 2.196763 5.016791 3.503551 4.825731 2.839784 4.247311 4.740871 5.206677 1.107274 3.964598 2.179615 3.495437 6.701728 6.318822 5.378220 4.682837 6.225499 5.926485 7.446464 2.866893 2.556352 3.772572 5.920499 4.673578 3.191567 2.268581 4.409070 4.951901 5.222736 5.570609 5.061868 5.208774 0.000000 5.848345 6.318856 4.218800 2.847647 2.175131 5.351113 2.733429 4.723454 3.709881 5.082269 4.223475 4.625768 1.109803 3.095114 2.183170 2.878061 6.128305 6.656523 4.375003 4.067563 5.245015 5.110870 7.796908 2.492642 3.077518 2.566273 5.769970 4.945119 3.990594 3.604939 5.338593 5.939948 4.856659 4.775621 4.141083 4.651449 1.782086 0.000000 7.302360 5.252488 5.417831 4.230299 2.855368 6.297856 3.560775 5.189740 4.549180 5.517966 4.669096 6.452634 2.173495 3.156685 1.110439 2.160674 7.780044 7.288926 4.382135 2.958185 4.839824 4.250359 8.216210 4.676025 2.567994 4.296712 6.237496 4.803579 5.279121 3.829747 5.178322 6.342687 4.624491 5.599495 6.125461 6.820400 2.454760 3.088944 0.000000 7.900797 4.944164 6.097773 4.748123 3.501133 7.139795 3.982158 6.136782 5.254044 6.512027 5.418995 6.805971 2.190224 3.400045 1.106693 2.164436 8.236848 8.306475 4.553259 2.687868 4.838727 4.065216 9.342421 4.784061 3.749161 4.314685 7.208837 6.016697 5.718214 4.654141 6.421813 7.328066 5.580082 6.140958 6.296037 7.004746 2.552665 2.486141 1.772503 0.000000 4.081130 9.696203 2.936680 4.404986 5.079072 3.621889 4.487472 2.872232 5.444345 5.034417 3.406876 2.212470 6.453760 5.765302 7.411444 7.048047 1.105287 3.469535 5.954605 8.223779 7.310094 8.342115 3.850074 4.635768 5.442566 4.301467 2.246412 3.858190 5.929147 6.342790 5.239456 5.808939 4.150170 2.878786 2.564378 3.103267 7.035008 6.457418 7.773757 8.357708 0.000000 2.769018 10.965730 2.919909 4.355753 5.490135 2.892223 5.360521 3.567272 5.004429 4.446128 4.555177 2.193419 6.774875 6.819188 7.981242 7.938540 1.102626 2.755030 7.287211 9.238819 8.686679 9.572213 3.251599 4.492300 5.874295 5.108877 3.121245 4.368971 5.226018 6.046931 4.944512 4.952640 5.405891 4.312483 3.099725 2.517237 7.107586 6.763099 8.307941 8.874349 1.787677 0.000000 4.033960 10.450680 3.573669 4.775638 5.699699 4.192419 5.195108 4.147061 5.814523 5.662514 4.559332 2.185301 6.832451 6.511342 7.974548 7.721125 1.105884 4.377496 6.774116 8.921547 8.116683 9.099844 4.928451 4.601277 6.323273 4.643471 3.826320 5.177020 5.989371 6.819939 6.167692 6.321899 5.494627 3.963580 2.496149 2.485388 7.351182 6.572936 8.508195 8.782368 1.783150 1.785778 0.000000 0.992198 10.967900 2.784408 2.937275 4.485624 2.029480 5.314932 4.250712 2.570464 2.523489 5.350954 3.081490 5.251531 6.789158 6.723877 7.357675 3.890086 3.199721 7.834691 8.769462 9.176440 9.586511 4.325333 2.931328 4.886628 5.141284 4.652079 4.534395 2.146325 3.620502 3.594114 2.638460 6.260761 5.721171 3.980713 2.493467 5.036316 5.313951 6.955237 7.406052 4.730881 3.536362 4.512113 0.000000 7.614072 4.633786 5.110890 5.214022 4.240475 6.618254 2.741008 4.235847 6.625902 7.058948 2.695177 5.156436 4.928175 2.175761 4.741936 3.435625 5.737343 7.097788 1.095755 3.897040 2.159450 3.419461 7.714845 5.432604 4.551666 2.969170 4.634684 4.746972 7.417631 6.814584 6.804031 8.161478 2.534036 2.427512 4.310401 6.020721 6.004018 4.950145 5.257524 5.508282 5.220144 6.701348 6.089588 7.731444 0.000000 9.681646 2.590435 7.485759 6.473561 4.976003 8.711058 4.774129 7.049244 7.229566 8.242889 5.935341 8.120075 4.202944 3.457052 2.739073 2.185628 9.348475 9.647716 3.896703 1.095533 3.428920 2.159098 10.522703 6.636870 5.020066 5.247383 7.977315 6.931795 7.887340 6.685546 7.919974 9.170009 5.708822 6.510274 7.429745 8.570814 4.864811 4.465607 3.011271 2.512352 9.201218 10.123959 9.860743 9.358376 4.992312 0.000000 9.971230 2.751928 7.447826 7.278066 6.018292 8.933106 4.734784 6.541197 8.581086 9.155103 5.014194 7.579517 6.238905 3.465502 5.465230 3.939875 8.217740 9.444896 2.181403 3.445040 1.097981 2.189530 10.035719 7.459305 6.197675 5.012612 6.986040 6.837538 9.379487 8.534009 8.791740 10.249656 4.571658 4.905289 6.682924 8.370314 7.301320 6.262698 5.917055 5.914696 7.687186 9.189476 8.513188 10.001672 2.488325 4.338106 0.000000 4.411967 12.245241 4.710751 6.043799 6.874819 3.775612 7.079823 4.492569 5.976191 4.569421 5.903684 5.293379 8.326044 8.357753 9.246820 9.314078 4.668519 2.305104 8.849454 10.545281 10.138693 10.920192 1.074132 6.792842 6.577743 7.438119 3.764548 4.413680 6.517342 6.687060 4.413729 4.674441 6.155111 6.127124 6.186412 5.826255 8.457670 8.812520 9.089767 10.284957 4.431375 3.945017 5.577447 5.344062 8.362196 11.343505 10.639868 0.000000 11.615175 0.989170 9.132453 8.626308 7.182729 10.561791 6.237733 8.317136 9.743022 10.497528 6.859177 9.438200 6.953976 4.727878 5.765073 4.436343 10.281999 11.209359 3.935795 3.241361 2.539690 1.986435 11.872994 8.785714 7.266240 6.585582 8.924943 8.418436 10.507790 9.452327 10.086332 11.547182 6.374522 6.986016 8.554394 10.119746 7.883974 7.024705 6.102065 5.847827 9.843927 11.222280 10.621958 11.508282 4.650549 3.561321 2.388887 12.523051 0.000000 C21H26O2 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 0 284.22349999999983 AuxInfo=1/0/N:17,23,12,18,15,21,13,19,11,9,8,10,20,16,22,14,7,5,4,3,6,2,1/CRV:2.2,4.2,6.3,8.3,13.3,14.3,15.3,16.3/rA:49OOCCCCCCCCCCCC3CC3CC2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s3;s5;s7;s13;s14s15;s12;s6;s14;s16;s19;s2s20s21;s18;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s1;s19;s20;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6205065 0.1348706 0.1224093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15987 LenP2D= 50916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.21D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 275 275 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -964.465466821529 -964.597171981130 -0.131705159601 -964.888306505826 -0.291134524696 -964.899733324220 -0.011426818394 -964.910504781503 -0.010771457284 -964.912755958056 -0.002251176552 -964.912971453261 -0.000215495205 -964.912993109432 -0.000021656171 -964.912995879517 -0.000002770086 -964.912893806973 0.000102072544 -964.912894693836 -0.000000886862 -964.912894572162 0.000000121674 -964.912894764768 -0.000000192606 -964.912894772678 -0.000000007910 -964.912894773149 -0.000000000471 -964.912894773386 -0.000000000237 -964.912894773389 -0.000000000003 -964.912894773 17 9.598442016648e+02 -6.183039243058e+03 2.289129052127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491429. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.63D+02 1.06D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.05D+02 2.78D+00. 147 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.19D-01 6.86D-02. 147 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.88D-04 1.04D-03. 76 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.33D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.32D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.54D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.190 4.417 220.263 -4.246 -7.332 159.768 438.461 16.698 410.464 -2.481 -23.392 296.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6726.300S 2017-05-30T18:07:59.000+02:00 -18.78818 -18.75954 -9.97652 -9.96169 -9.91280 -9.91004 -9.90752 -9.90409 -9.90291 -9.90273 -9.90263 -9.90241 -9.90196 -9.90112 -9.90062 -9.90056 -9.89790 -9.89427 -9.89391 -9.89037 -9.88765 -9.88550 -9.86888 -0.96478 -0.92973 -0.79028 -0.77372 -0.73712 -0.71732 -0.69947 -0.69251 -0.67092 -0.66685 -0.64625 -0.62877 -0.62302 -0.57400 -0.56301 -0.55725 -0.54477 -0.53305 -0.51385 -0.50632 -0.48494 -0.47245 -0.46592 -0.44431 -0.43897 -0.43060 -0.42219 -0.41497 -0.40991 -0.40699 -0.39480 -0.38444 -0.36875 -0.36567 -0.35481 -0.35381 -0.35138 -0.34424 -0.33965 -0.33507 -0.33122 -0.32941 -0.32083 -0.31504 -0.31086 -0.30387 -0.29999 -0.29035 -0.28834 -0.28486 -0.27902 -0.27709 -0.27340 -0.26134 -0.25327 -0.24598 -0.24188 -0.23632 -0.21571 -0.21233 -0.18695 -0.03577 -0.01948 -0.00978 0.00797 0.03505 0.04517 0.07050 0.07367 0.08227 0.08669 0.08903 0.09676 0.09935 0.10151 0.10945 0.11182 0.11851 0.12906 0.13245 0.13375 0.13845 0.14219 0.14668 0.14838 0.15191 0.15279 0.15884 0.16050 0.16391 0.17030 0.17500 0.17912 0.18294 0.18791 0.18841 0.19863 0.20138 0.20610 0.21089 0.21605 0.22148 0.22326 0.22808 0.22902 0.23155 0.23625 0.24033 0.24495 0.25876 0.26080 0.27730 0.28223 0.28548 0.29012 0.29581 0.29859 0.30773 0.31294 0.31790 0.32298 0.32501 0.33258 0.33983 0.34780 0.34937 0.35352 0.35812 0.36223 0.36981 0.37479 0.37987 0.38262 0.39164 0.39359 0.40229 0.40825 0.41321 0.41787 0.42137 0.42691 0.43206 0.43383 0.44623 0.44795 0.45574 0.46823 0.47217 0.48164 0.48672 0.49442 0.50254 0.50953 0.51101 0.51727 0.52416 0.53039 0.54100 0.56190 0.56835 0.57663 0.57894 0.60537 0.61017 0.61648 0.62200 0.63208 0.63826 0.64360 0.66461 0.67161 0.68917 0.69617 0.70212 0.71628 0.72902 0.75188 0.75551 0.76428 0.80830 0.82661 0.83397 0.84654 0.86386 0.87400 0.87974 0.89312 0.91218 0.92180 0.92951 0.94433 0.95074 0.95618 0.95710 0.97071 0.98510 0.98651 1.00059 1.00811 1.01171 1.02566 1.04098 1.05365 1.07108 1.08495 1.09412 1.11017 1.11975 1.12427 1.13472 1.14593 1.16098 1.17472 1.19514 1.20725 1.21675 1.22402 1.23450 1.24093 1.25286 1.27506 1.28794 1.30763 1.32605 1.33219 1.34527 1.39178 1.43742 1.43808 1.46462 1.49437 1.50977 1.58242 1.69589 1.75087 1.79031 22.32784 22.42759 22.52394 22.55337 22.57487 22.58378 22.60560 22.61953 22.64050 22.65899 22.67897 22.69140 22.71098 22.71481 22.71888 22.73502 22.74127 22.75987 22.78042 22.78661 22.81166 41.52346 41.56144 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 O O 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 -0.444132 -0.438851 0.392022 -0.197258 -0.088457 0.077312 -0.203772 -0.570374 -0.531522 -0.592603 -0.464720 -0.452930 -0.515601 0.223300 -0.585919 0.307978 -0.734773 0.306045 -0.332534 -0.550038 -0.445010 0.289381 -0.571034 0.236800 0.223213 0.222407 0.238116 0.208149 0.202049 0.233371 0.221907 0.266126 0.222679 0.203901 0.207078 0.202111 0.212477 0.216952 0.223253 0.227202 0.208623 0.262216 0.206978 0.330180 0.236471 0.256408 0.218303 0.284276 0.352244 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 O O C C C C C C C C C C C C C C C C C C C C C -0.113952 -0.086608 0.392022 0.039542 0.134756 0.077312 0.018635 -0.124109 -0.096102 -0.104570 -0.038141 -0.043741 -0.086172 0.223300 -0.135464 0.307978 -0.056955 0.306045 -0.096062 -0.293630 -0.226706 0.289381 -0.286759 0.00000 4.90652701e-01 2.57656614e-03 3.43676258e-02 2.88189638e+02 4.41733014e+00 2.20262683e+02 -4.24610905e+00 -7.33182895e+00 1.59767713e+02 -12.6644 0.0005 0.0007 0.0008 5.2116 7.0795 32.4715 47.6403 67.2861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3944 47.6177 67.2448 81.1017 92.8869 121.5897 143.5176 152.1431 163.4265 176.1796 179.4431 196.0832 213.2730 223.0267 259.9056 268.1366 275.5232 305.1559 327.7106 340.5220 346.0190 364.4226 377.8057 382.3011 424.3470 431.3883 448.3098 451.1487 457.3724 492.8935 499.9685 513.1686 540.2117 560.9420 575.6360 611.7955 621.4562 627.8823 629.9234 664.8702 682.5134 711.6449 726.6391 745.2570 766.1643 794.3203 806.8577 843.1021 847.9341 867.6133 869.3489 887.3112 909.7306 916.7332 926.6744 937.7137 953.3207 967.1195 988.8197 1004.0859 1011.7718 1025.2516 1031.0633 1046.9125 1063.9679 1068.3186 1078.9008 1096.3906 1097.7573 1120.9667 1132.0910 1134.3662 1149.0183 1158.5867 1160.9185 1170.5658 1179.5122 1194.8027 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