Gaussian 09 GINC-KIMIK2073 CBGUSER 000003094 EM64L-G09RevD.01 12-Apr-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 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,4,5,2,3,6,7,8,9,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:52NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32450.inp" -scrdir="/scratch/" chk=000003094.chk nprocshared=4 mem=3GB #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 000003094 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 38 4 6 18 19 5 7 20 21 10 22 23 11 24 25 8 26 27 9 28 29 30 31 32 33 12 34 35 13 36 37 14 39 40 15 41 42 16 43 44 17 45 46 47 48 49 50 51 52 1.4581 1.4561 1.0196 1.5304 1.531 1.0967 1.0966 1.5303 1.531 1.0967 1.0966 1.5322 1.0971 1.0971 1.5321 1.0971 1.0972 1.5277 1.0974 1.0974 1.5278 1.0975 1.0974 1.0967 1.0969 1.097 1.0967 1.531 1.097 1.0969 1.531 1.0969 1.0969 1.5309 1.097 1.0969 1.5308 1.097 1.097 1.521 1.0965 1.0965 1.521 1.0965 1.0965 1.0946 1.0945 1.0944 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 4 4 4 6 6 18 5 5 5 7 7 20 2 2 2 10 10 22 3 3 3 11 11 24 2 2 2 8 8 26 3 3 3 9 9 28 1 1 1 6 6 30 1 1 1 7 7 32 4 4 4 12 12 34 5 5 5 13 13 36 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 14 47 47 48 15 15 15 50 50 51 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 38 38 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.8918 109.7922 109.8577 111.2219 109.3945 109.5477 109.7535 109.6402 107.1945 111.2202 109.3898 109.5439 109.7551 109.646 107.1977 113.3911 109.1999 109.2852 109.0234 108.963 106.7649 113.3934 109.2045 109.2863 109.0202 108.9598 106.7629 111.194 109.4534 109.3963 109.6856 109.9083 107.1124 111.1929 109.3485 109.4925 109.7636 109.8394 107.113 110.3236 109.9454 110.2365 109.0843 109.3381 107.8652 110.3204 110.217 110.0374 109.3356 109.0378 107.8439 113.2885 109.2318 108.9873 109.1189 109.2163 106.7926 113.294 109.237 108.9873 109.113 109.2111 106.7928 113.1763 109.2308 109.1374 109.0256 109.2833 106.7879 113.1787 109.2368 109.1288 109.0228 109.2876 106.7864 113.4787 109.3209 109.3449 108.7687 108.8608 106.8532 113.4818 109.3208 109.3474 108.7621 108.8686 106.8457 110.8627 110.8696 110.3466 108.2994 108.181 108.1854 110.86 110.8764 110.351 108.2967 108.1827 108.1776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 38 38 38 8 8 8 38 38 38 6 6 6 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 30 31 6 30 31 7 32 33 7 32 33 10 22 23 10 22 23 10 22 23 8 26 27 8 26 27 8 26 27 11 24 25 11 24 25 11 24 25 9 28 29 9 28 29 9 28 29 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 179.5735 59.2209 -59.5694 -58.8405 -179.1932 62.0165 -179.6609 59.4999 -59.3091 58.7916 -62.0476 179.1434 179.0435 -59.1745 57.2771 -59.5518 62.2302 178.6818 57.6783 179.4603 -64.0881 178.5817 57.241 -59.8365 57.3871 -63.9536 178.9688 -60.1071 178.5522 61.4747 179.0455 -59.1717 57.2808 -59.5522 62.2307 178.6831 57.6768 179.4597 -64.0879 178.5854 57.2178 -59.8554 57.3968 -63.9709 178.956 -60.1056 178.5267 61.4536 178.926 57.0679 -59.2676 57.0455 -64.8126 178.8519 -59.1278 179.0141 62.6786 178.9313 57.0733 -59.2652 57.0456 -64.8124 178.849 -59.1218 179.0202 62.6816 -179.634 -58.7656 58.9736 -58.4292 62.4392 -179.8216 59.0833 179.9517 -62.309 -179.6342 -58.2697 59.4154 -58.5095 62.8549 -179.46 59.0093 -179.6263 -61.9412 177.4924 55.8305 -60.583 -60.5864 177.7517 61.3383 55.8142 -65.8477 177.7389 177.4904 55.8261 -60.584 -60.5823 177.7534 61.3433 55.8123 -65.852 177.7379 178.9089 57.3068 -59.3532 -59.314 179.0839 62.424 57.066 -64.5361 178.804 178.9013 57.3055 -59.3468 -59.3144 179.0898 62.4376 57.0646 -64.5312 178.8166 60.1426 -60.1826 179.975 -177.9473 61.7275 -58.1148 -61.865 177.8098 57.9675 60.1444 -60.1802 179.98 -177.9482 61.7272 -58.1126 -61.8742 177.8012 57.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 312 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 52 52 52 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= 14878 NPrTT= 72093 LenC2= 9984 LenP2D= 30751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.30D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00339 0.00344 0.00354 0.00356 0.00358 0.00360 0.00362 0.00367 0.00378 0.00399 0.00445 0.00488 0.00491 0.00598 0.00938 0.02167 0.03443 0.03444 0.03447 0.03448 0.03456 0.03459 0.03478 0.03489 0.03509 0.03534 0.03537 0.03878 0.04292 0.04514 0.04799 0.04800 0.04802 0.04804 0.04805 0.04806 0.04813 0.04828 0.04835 0.04861 0.04867 0.05114 0.05532 0.05533 0.05566 0.05590 0.05605 0.05618 0.08203 0.08417 0.08423 0.08429 0.08431 0.08440 0.08455 0.08456 0.08456 0.08458 0.08462 0.08496 0.09090 0.09237 0.11759 0.12240 0.12264 0.12268 0.12271 0.12280 0.12286 0.12294 0.12295 0.12297 0.12300 0.12307 0.12330 0.12756 0.12835 0.15902 0.16000 0.16000 0.16002 0.16008 0.16076 0.20539 0.21825 0.21898 0.21902 0.21903 0.21906 0.21909 0.21909 0.21909 0.21910 0.21913 0.21925 0.21946 0.22780 0.25699 0.29224 0.29227 0.29257 0.29326 0.29331 0.29344 0.29373 0.29390 0.29393 0.29501 0.29596 0.29711 0.30271 0.30393 0.33415 0.33850 0.33967 0.33969 0.33989 0.34000 0.34003 0.34009 0.34013 0.34015 0.34017 0.34020 0.34021 0.34022 0.34023 0.34027 0.34032 0.34033 0.34043 0.34049 0.34054 0.34058 0.34063 0.34068 0.34070 0.34074 0.34114 0.34266 0.34284 0.34287 0.34293 0.34306 0.34312 0.34379 0.37236 0.37533 0.44414 RFO step: Lambda=-1.28162615D-08. 1 2 0.00056532 0.00000023 0.00000021 0.00000012 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 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 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2.92030 2.09822 2.09837 2.92030 2.09837 2.09822 2.92149 2.09830 2.09819 2.92149 2.09819 2.09830 2.91796 2.09631 2.09637 2.91796 2.09637 2.09631 2.09106 2.09104 2.08945 2.09104 2.09106 2.08945 2.00567 1.93667 1.93665 1.97424 1.90608 1.90640 1.90751 1.91135 1.85442 1.97424 1.90640 1.90607 1.91135 1.90751 1.85443 1.97818 1.90683 1.90709 1.90741 1.90656 1.85364 1.97818 1.90708 1.90684 1.90656 1.90741 1.85364 1.97367 1.92246 1.90419 1.89441 1.90700 1.85852 1.97367 1.90418 1.92246 1.90702 1.89440 1.85854 1.94099 1.88282 1.96737 1.90818 1.90517 1.85664 1.94100 1.96737 1.88284 1.90518 1.90815 1.85664 1.97822 1.90683 1.90705 1.90698 1.90703 1.85360 1.97822 1.90706 1.90682 1.90701 1.90699 1.85360 1.97852 1.90833 1.90824 1.90554 1.90565 1.85338 1.97852 1.90825 1.90832 1.90566 1.90554 1.85338 1.97188 1.90466 1.90467 1.91243 1.91245 1.85400 1.97188 1.90467 1.90466 1.91244 1.91244 1.85401 1.93646 1.93643 1.94768 1.87741 1.88155 1.88151 1.93644 1.93646 1.94768 1.87741 1.88151 1.88155 3.13590 1.04351 -1.00110 -0.93249 -3.02489 1.21369 -3.13598 1.00100 -1.04361 0.93240 -1.21380 3.02478 -3.13883 -1.00735 1.01377 -1.01045 1.12103 -3.14103 1.01081 -3.14090 -1.11977 -3.14103 1.01914 -1.01503 1.01458 -1.10844 3.14058 -1.01025 -3.13327 1.11575 3.13882 -1.01379 1.00733 -1.01082 1.11975 3.14088 1.01044 3.14102 -1.12104 3.14068 1.01466 -1.01951 1.00990 -1.11612 3.13290 -1.01494 -3.14096 1.10806 -3.13987 1.01237 -1.00869 1.01216 -1.11879 -3.13985 -1.00899 -3.13994 1.12219 3.14011 1.00894 -1.01212 1.00924 -1.12192 3.14021 -1.01191 3.14011 1.11905 3.13834 -1.06756 0.95684 -1.00611 1.07117 3.09557 1.01392 3.09121 -1.16759 -3.13864 -0.95712 1.06726 -1.01421 1.16730 -3.09150 1.00584 -3.09583 -1.07145 3.14152 1.01111 -1.01119 -1.01080 -3.14121 1.11968 1.01033 -1.12008 3.14081 -3.14111 1.01158 -1.01072 -1.00992 -3.14042 1.12047 1.01121 -1.11929 -3.14158 -3.14155 1.00957 -1.00945 -1.00959 3.14153 1.12252 1.00972 -1.12235 -3.14137 -3.14150 1.00960 -1.00942 -1.00956 3.14154 1.12252 1.00974 -1.12234 -3.14136 1.04271 -1.04324 3.14136 -3.11277 1.08447 -1.01412 -1.08503 3.11221 1.01363 1.04329 -1.04266 -3.14131 -3.11217 1.08506 -1.01358 -1.08443 3.11281 1.01416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002378 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.849094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 38 4 6 18 19 5 7 20 21 10 22 23 11 24 25 8 26 27 9 28 29 30 31 32 33 12 34 35 13 36 37 14 39 40 15 41 42 16 43 44 17 45 46 47 48 49 50 51 52 1.4793 1.4793 1.0311 1.5453 1.5449 1.1102 1.1103 1.5453 1.5449 1.1103 1.1102 1.5455 1.11 1.1103 1.5455 1.1103 1.11 1.541 1.1074 1.1115 1.541 1.1115 1.1074 1.109 1.1218 1.1218 1.109 1.5454 1.1103 1.1104 1.5454 1.1104 1.1103 1.546 1.1104 1.1103 1.546 1.1103 1.1104 1.5441 1.1093 1.1093 1.5441 1.1093 1.1093 1.1065 1.1065 1.1057 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 4 4 4 6 6 18 5 5 5 7 7 20 2 2 2 10 10 22 3 3 3 11 11 24 2 2 2 8 8 26 3 3 3 9 9 28 1 1 1 6 6 30 1 1 1 7 7 32 4 4 4 12 12 34 5 5 5 13 13 36 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 14 47 47 48 15 15 15 50 50 51 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 38 38 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 114.9169 110.9578 110.958 113.1212 109.2074 109.227 109.2941 109.514 106.245 113.1216 109.2266 109.2069 109.5155 109.2926 106.2455 113.3415 109.2541 109.2698 109.2873 109.2369 106.203 113.3412 109.2687 109.2551 109.2385 109.286 106.2032 113.0898 110.1522 109.1038 108.5393 109.2614 106.4776 113.0905 109.1049 110.15 109.2619 108.5371 106.4799 111.2087 107.8759 112.72 109.3341 109.1609 106.3774 111.2105 112.7182 107.8778 109.1603 109.3328 106.3772 113.3472 109.2527 109.2638 109.2619 109.265 106.2017 113.3477 109.2663 109.2496 109.2639 109.2629 106.2017 113.363 109.3395 109.3359 109.1772 109.1847 106.1899 113.3629 109.3358 109.3399 109.1839 109.1779 106.1899 112.9784 109.1293 109.1294 109.575 109.5766 106.2263 112.9786 109.1289 109.1294 109.5758 109.5759 106.2264 110.9487 110.9493 111.5965 107.5674 107.8047 107.8027 110.9481 110.9501 111.5966 107.5674 107.8026 107.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 38 38 38 8 8 8 38 38 38 6 6 6 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 30 31 6 30 31 7 32 33 7 32 33 10 22 23 10 22 23 10 22 23 8 26 27 8 26 27 8 26 27 11 24 25 11 24 25 11 24 25 9 28 29 9 28 29 9 28 29 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 179.6702 59.7827 -57.3619 -53.4411 -173.3286 69.5268 -179.6653 57.3675 -59.777 53.4461 -69.5211 173.3344 -179.8283 -57.7017 58.0983 -57.8767 64.25 -179.95 57.9239 -179.9495 -64.1495 -179.9693 58.3868 -58.155 58.1276 -63.5163 179.9418 -57.882 -179.5259 63.9323 179.8305 -58.0951 57.705 -57.9197 64.1546 179.9548 57.8809 179.9552 -64.2446 179.958 58.142 -58.402 57.8698 -63.9462 179.5098 -58.1403 -179.9563 63.4996 -179.8815 58.0217 -57.7726 58.0103 -64.0864 -179.8808 -57.7898 -179.8866 64.319 179.9302 57.8205 -57.9735 57.839 -64.2707 179.9353 -57.9615 179.9288 64.1348 179.7784 -61.2034 54.7892 -57.6748 61.3434 177.336 58.0528 177.071 -66.9364 -179.8174 -54.8296 61.1617 -58.0895 66.8982 -177.1104 57.6398 -177.3725 -61.3811 180.0197 57.9577 -57.9112 -57.8887 -179.9507 64.1804 57.9114 -64.1506 179.9805 -179.9417 57.9905 -57.8786 -57.8306 -179.8985 64.2324 57.9694 -64.0984 -179.9675 -179.9765 57.865 -57.8159 -57.8241 180.0174 64.3366 57.8703 -64.2882 -179.9691 -179.9789 57.8618 -57.8191 -57.8264 180.0142 64.3334 57.8679 -64.2915 -179.9724 59.736 -59.7779 179.9801 -178.3557 62.1304 -58.1116 -62.1736 178.3125 58.0705 59.7686 -59.7454 -179.9904 -178.3229 62.1631 -58.0819 -62.1406 178.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 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0.00513 -1.00579 0.00833 -0.26014 -0.19750 0.17496 0.00490 0.84188 0.01949 0.11423 -0.48548 -0.64304 -0.73119 -0.70391 -0.35906 0.46662 0.49197 0.13843 0.14387 -0.04735 -0.06777 -0.01115 -0.10159 -0.10091 -0.08229 0.06416 -0.05635 -0.00437 -0.04912 0.04847 0.02802 0.02440 -0.02592 -0.02775 -0.03545 0.03906 0.05238 0.05770 0.05355 -0.04295 -0.01276 -0.00986 0.01290 -0.01190 -0.00164 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0048 -0.6654 -0.9696 1.1759 -114.5495 -113.6078 -109.1455 0.0104 0.1235 -1.8443 -2.1152 -1.1735 3.2887 0.0104 0.1235 -1.8443 -0.0538 -0.1845 1.2400 0.0091 -16.7998 3.3706 0.0008 0.5185 0.0558 1.2408 -27452.7125 -406.4068 -220.4146 -0.1660 21.7052 0.0519 -0.8354 -0.6876 -0.6327 -4549.1102 -4370.1427 -90.4547 0.6831 2.4207 -0.0334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,4,5,2,3,6,7,8,9,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:52NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.4937573 0.0526673 0.0523387 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= 211 211 211 211 211 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 14878 NPrTT= 72093 LenC2= 9917 LenP2D= 30380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.44D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 211 211 211 211 211 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -683.915239774687 -684.100947662207 -0.185707887520 -684.459396119111 -0.358448456903 -684.458768768063 0.000627351048 -684.461609202518 -0.002840434455 -684.461715037902 -0.000105835383 -684.461718171583 -0.000003133682 -684.462119305574 -0.000401133990 -684.462120142589 -0.000000837016 -684.462120139501 0.000000003088 -684.462120148319 -0.000000008818 -684.462120148413 -0.000000000093 -684.462120148417 -0.000000000004 -684.462120148 13 6.815713496584e+02 -3.791027008941e+03 1.322998352762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194334 IEndB= 194334 NGot= 402653184 MDV= 402533331 LenX= 402533331 LenY= 402475290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88275844e-03 -2.61790004e-01 -3.81457078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001145549 -0.000030303 0.013643853 -0.002486097 0.008414989 -0.001267095 0.002506290 0.008394000 -0.001334873 -0.003794140 -0.004888239 0.000268557 0.003825881 -0.004794089 0.000178809 -0.001961551 -0.009510134 0.002666434 0.001991639 -0.009566598 0.002002011 -0.009342532 0.013284206 0.000928807 0.010245152 0.012680278 0.001302904 0.000463477 0.003022990 -0.000112855 -0.000429591 0.003018909 0.000075812 -0.000066452 -0.003148473 -0.000555185 0.000050159 -0.003079237 0.000642471 0.002599013 -0.000690640 0.000483732 -0.002596758 -0.000680502 -0.000480600 -0.002826086 0.000676050 -0.000116069 0.002818017 0.000719680 0.000142848 0.000355161 -0.005370276 0.005960688 -0.000443135 -0.005765482 -0.006048127 0.000100536 -0.005829319 -0.005819051 -0.000059733 -0.005270535 0.006159418 0.000584007 0.005419955 0.006105899 0.000412521 0.005677592 -0.005962131 -0.000453337 0.005371798 -0.006269382 -0.000544621 0.005644885 0.005716376 0.002227879 0.003677850 0.004460311 0.000363458 0.005183905 -0.006347743 -0.000289663 0.005250852 -0.006343663 -0.002310879 0.003615509 0.004387166 0.002053519 -0.003504741 0.005504974 -0.003825615 -0.012687798 -0.009689032 0.004143392 -0.012647448 -0.009611023 -0.002244280 -0.003559995 0.005454212 -0.000071149 -0.005951639 0.005864346 -0.000463738 -0.005587443 -0.006414191 0.000128181 -0.006090202 -0.005824491 0.000388858 -0.005457224 0.006467866 0.000082269 0.008676211 -0.006083300 0.000212380 0.006240647 -0.005779797 -0.000170239 0.005333795 0.006549582 -0.000278995 0.006276437 0.005652333 0.000245360 0.005239414 -0.006619521 0.001049613 -0.006481002 0.005205563 0.001144380 -0.005421455 -0.006238305 -0.000997499 -0.006606054 -0.005170177 -0.001190466 -0.005296351 0.006295227 -0.001176979 0.005662230 -0.004963484 -0.001188310 0.004671321 0.005914682 -0.007465952 -0.002256663 -0.000231807 0.001148359 0.005704383 0.004871695 0.001221377 0.004576382 -0.005957734 0.007462470 -0.002262426 0.000333064 0.013643853 0.005014625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.472104574539 -684.472114693144 -0.000010118605 -684.472114622483 0.000000070661 -684.472114730602 -0.000000108119 -684.472114731142 -0.000000000540 -684.472114731272 -0.000000000131 -684.472114731257 0.000000000015 -684.472114731 7 6.805044345940e+02 -3.759350882965e+03 1.307813337697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194334 IEndB= 194334 NGot= 402653184 MDV= 402533331 LenX= 402533331 LenY= 402475290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967382 -9.907437 -9.907428 -9.884370 -9.884369 -9.884029 -9.884028 -9.882793 -9.882789 -9.882554 -9.882553 -9.882009 -9.882008 -9.881671 -9.881671 -9.876272 -9.876272 -0.809673 -0.725602 -0.722657 -0.705189 -0.696431 -0.670672 -0.655211 -0.624035 -0.603469 -0.569495 -0.551472 -0.527735 -0.520101 -0.508177 -0.507675 -0.506389 -0.502458 -0.429506 -0.422812 -0.416097 -0.403360 -0.397307 -0.396555 -0.379043 -0.373088 -0.373062 -0.369934 -0.358566 -0.356956 -0.346218 -0.337305 -0.334468 -0.326290 -0.322348 -0.311218 -0.307898 -0.303225 -0.299792 -0.294222 -0.284974 -0.284178 -0.283493 -0.279361 -0.274027 -0.273634 -0.271382 -0.269389 -0.268066 -0.268018 -0.261229 -0.249980 -0.156962 0.073306 0.087245 0.088507 0.090730 0.092135 0.094679 0.097068 0.104911 0.110001 0.116300 0.121362 0.132428 0.137897 0.139031 0.145144 0.147386 0.148492 0.155033 0.156023 0.158234 0.165629 0.165819 0.170887 0.171846 0.177558 0.180177 0.181937 0.181944 0.186182 0.188016 0.194046 0.195096 0.198661 0.199443 0.200221 0.204131 0.209084 0.212488 0.215323 0.217631 0.229611 0.232761 0.235048 0.238198 0.239765 0.246879 0.247199 0.247303 0.253571 0.267161 0.272157 0.276706 0.282010 0.282160 0.283965 0.299828 0.310466 0.310727 0.311700 0.312282 0.312943 0.315800 0.324090 0.326149 0.327019 0.329422 0.339782 0.350666 0.369934 0.373172 0.377741 0.377962 0.382927 0.388202 0.394412 0.404375 0.417944 0.421042 0.443535 0.452547 0.454690 0.464172 0.474339 0.479163 0.494683 0.500402 0.502709 0.508668 0.516689 0.524991 0.525280 0.530796 0.551940 0.568748 0.573554 0.580841 0.610851 0.664528 0.714218 0.724884 0.800204 0.810526 0.841764 0.845816 0.875643 0.882113 0.896420 0.917644 0.940642 0.959461 0.967156 0.971260 0.975553 0.980400 0.984827 0.989999 0.990162 1.014204 1.016504 1.019388 1.021181 1.026709 1.037008 1.058029 1.082979 1.086980 1.090191 1.092752 1.098787 1.106938 1.110339 1.131948 1.136216 1.157257 1.165068 1.165196 1.172108 1.174884 1.181440 1.186129 1.187928 1.194626 1.195815 1.213804 1.230658 1.254851 1.268285 1.292441 1.321490 1.390269 1.425915 1.508832 1.535150 1.612826 22.484307 22.505282 22.550764 22.563444 22.588871 22.598198 22.621134 22.629623 22.649395 22.655707 22.671533 22.676439 22.687545 22.690421 22.694529 22.695878 31.534483 22.048876 15.958529 15.959524 15.958932 15.958945 15.958335 15.958341 15.957407 15.957708 15.958193 15.958260 15.958212 15.958244 15.958146 15.958158 15.957730 15.957734 1.733401 1.318069 1.324157 1.344133 1.362369 1.382990 1.411752 1.430025 1.466059 1.476936 1.484859 1.282295 1.456385 1.136513 1.250736 1.229006 1.275078 0.910616 0.811282 0.920486 0.860402 1.227504 1.025304 0.997168 1.060715 0.929220 1.044421 1.084154 1.234259 1.039788 1.014006 1.124897 1.180768 1.310882 1.088774 1.279512 1.080875 1.193191 1.359810 1.146301 1.124970 1.195488 1.096045 1.171833 1.169961 1.050941 1.055396 1.003646 0.999647 1.499277 1.587280 1.627360 1.150802 0.943552 0.962169 1.083900 0.982391 0.907365 0.935380 1.078550 1.056456 1.100644 1.029949 1.055818 1.048610 1.419792 1.214834 1.191152 0.800681 1.144275 0.961911 1.102653 1.405127 0.980052 1.106770 1.278496 1.059092 1.110835 0.833239 0.822901 1.422415 1.098394 1.215055 1.268808 1.176857 1.086327 1.074126 1.132564 1.269815 1.217387 1.374141 1.066262 1.514472 1.393018 1.446774 1.132750 1.490467 1.553928 1.656123 1.680731 1.483674 1.468061 1.398858 1.799384 1.252969 1.301253 1.597039 1.098316 1.173039 1.070273 1.051307 1.092246 1.109768 1.905560 1.462669 1.311786 1.277509 1.718584 1.331346 1.661942 1.964342 1.429025 1.715995 1.586917 1.567843 1.814944 1.796938 1.642624 2.203312 2.560279 1.413842 2.259006 2.330549 2.043397 1.496089 2.241913 2.119928 2.757020 2.789185 2.475020 2.902166 1.332409 2.229721 2.376355 1.530458 1.855623 1.176762 1.982062 1.765102 1.930984 2.099648 1.906425 2.334727 2.513037 3.097597 3.094056 3.103712 3.048573 2.265348 3.124574 3.114011 3.047015 3.120312 2.375916 3.136960 3.062520 2.518654 3.142320 3.011218 3.085945 3.079517 3.089601 2.571952 3.052029 2.685591 2.459354 2.603943 2.574014 2.565283 2.590584 2.635430 2.604350 2.702848 2.688735 2.544913 2.525826 2.545419 2.541477 2.547452 2.586873 2.565544 2.581910 2.548114 2.571700 2.610554 2.730941 2.600515 2.699272 2.862776 2.749399 2.669850 2.857276 2.747071 3.003800 2.809857 3.334011 57.414616 57.417683 57.413114 57.417078 57.410154 57.412488 57.404100 57.404302 57.393546 57.391797 57.381441 57.379878 57.376977 57.375695 57.372093 57.370641 80.072676 6.805044345940D+02 PT2045.800S 2017-04-12T23:02:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15936 0.83091 0.83896 0.76198 0.90958 1.01169 1.13389 0.06254 0.22893 0.29602 1.17426 0.81421 0.72476 0.60155 0.86847 0.88471 0.92166 0.05169 0.13822 0.20912 1.17426 0.81421 0.72475 0.60152 0.86848 0.88474 0.92168 0.05158 0.13814 0.20924 1.17427 0.81419 0.72514 0.60307 0.86727 0.88391 0.92143 0.04483 0.14318 0.20970 1.17427 0.81419 0.72513 0.60307 0.86733 0.88397 0.92124 0.04483 0.14363 0.20939 1.17426 0.81417 0.72520 0.60484 0.86619 0.88402 0.92587 0.06860 0.14347 0.19421 1.17426 0.81417 0.72519 0.60491 0.86625 0.88388 0.92577 0.06860 0.14333 0.19482 1.17429 0.81419 0.73247 0.60759 0.83227 0.87736 0.94354 0.03090 0.12373 0.26812 1.17428 0.81419 0.73251 0.60695 0.83277 0.87766 0.94354 0.03066 0.12354 0.26817 1.17427 0.81419 0.72530 0.60218 0.86772 0.88443 0.92071 0.04521 0.14385 0.20830 1.17427 0.81419 0.72530 0.60217 0.86770 0.88447 0.92073 0.04516 0.14384 0.20836 1.17427 0.81421 0.72646 0.59607 0.86683 0.88418 0.92076 0.03805 0.14021 0.20025 1.17427 0.81421 0.72646 0.59607 0.86687 0.88430 0.92055 0.03810 0.14054 0.19988 1.17426 0.81426 0.72619 0.58789 0.86296 0.88786 0.92301 0.04671 0.14105 0.20314 1.17426 0.81426 0.72619 0.58787 0.86295 0.88796 0.92296 0.04666 0.14113 0.20305 1.17422 0.81433 0.72674 0.66949 0.89328 0.90647 0.92292 0.16726 0.19334 0.23300 1.17422 0.81433 0.72673 0.66952 0.89326 0.90654 0.92284 0.16719 0.19354 0.23290 0.51913 0.28371 0.51940 0.28503 0.51931 0.28579 0.51919 0.28267 0.51920 0.28232 0.51941 0.28487 0.51938 0.28520 0.51916 0.28222 0.51632 0.26358 0.51937 0.29553 0.51935 0.29670 0.51637 0.26245 0.52125 0.26644 0.52345 0.29372 0.52343 0.29406 0.52125 0.26646 0.51925 0.28481 0.51924 0.28714 0.51933 0.28548 0.51917 0.28638 0.51416 0.25602 0.51902 0.28968 0.51896 0.28814 0.51896 0.28886 0.51899 0.28912 0.51957 0.28154 0.51957 0.28129 0.51962 0.28186 0.51953 0.28087 0.51567 0.27310 0.51565 0.27258 0.51607 0.26701 0.51563 0.27280 0.51566 0.27297 0.51607 0.26698 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96738 -9.90744 -9.90743 -9.88437 -9.88437 -9.88403 -9.88403 -9.88279 -9.88279 -9.88255 -9.88255 -9.88201 -9.88201 -9.88167 -9.88167 -9.87627 -9.87627 -0.80967 -0.72560 -0.72266 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15938 0.83097 0.83468 0.76638 0.89464 0.99270 1.15178 0.07898 0.22820 0.33522 1.17430 0.81423 0.72336 0.61739 0.85851 0.87843 0.91536 0.05152 0.14167 0.19470 1.17430 0.81423 0.72336 0.61739 0.85851 0.87843 0.91536 0.05152 0.14167 0.19470 1.17431 0.81422 0.72370 0.61852 0.85866 0.87733 0.91492 0.04667 0.14218 0.20652 1.17431 0.81422 0.72370 0.61852 0.85866 0.87733 0.91492 0.04667 0.14218 0.20653 1.17430 0.81419 0.72373 0.61994 0.85749 0.87826 0.92044 0.06685 0.14569 0.19444 1.17430 0.81419 0.72373 0.61993 0.85749 0.87827 0.92044 0.06686 0.14571 0.19440 1.17435 0.81424 0.73095 0.61884 0.81598 0.87163 0.93415 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0.194960 0.209501 0.209850 0.214847 0.209848 0.209503 0.214847 0.00000 -1.32163855e-04 -1.82085047e-01 -3.45379269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -0.4628 -0.8779 0.9924 -113.2194 -113.3230 -110.0853 -0.0006 -0.0006 -1.6722 -1.0102 -1.1138 2.1240 -0.0006 -0.0006 -1.6722 -0.0437 2.3407 1.9939 -0.0146 -11.8504 3.2134 -0.0159 1.2723 0.4772 -0.0045 -28182.7115 -434.2609 -223.8615 0.3939 2.7591 0.3812 -1.8763 2.7189 -1.3104 -4701.4417 -4535.5375 -94.2854 -0.5633 0.9130 0.1238 0 -684.4721147 2.947E-9 8.498E-6 -0.7510311,-0.8280756,1.5791067,-0.0004796,-0.0004239,-1.2432185 C01 [X(C16H35N1)] -0.0001322 -0.182085 -0.3453793 @ -0.000001432 -0.000009602 0.000009329 -0.000016971 -0.000034817 0.000007135 0.000018644 -0.000036550 0.000002251 -0.000002723 0.000018549 -0.000000939 0.000001296 0.000019628 0.000000810 0.000021436 0.000035791 -0.000002399 -0.000020594 0.000042753 0.000000949 0.000011502 0.000003169 0.000001568 -0.000010073 -0.000007239 -0.000007215 0.000004043 -0.000013538 0.000001900 -0.000003082 -0.000014071 0.000000789 -0.000008699 0.000005351 0.000000653 0.000009125 0.000004821 -0.000001541 0.000014373 -0.000006200 0.000001131 -0.000015250 -0.000005352 -0.000001176 -0.000008184 0.000007981 -0.000001117 0.000007286 0.000008504 -0.000001306 0.000004461 0.000008764 0.000002124 0.000004934 0.000001632 -0.000000636 -0.000005621 0.000002991 0.000000412 -0.000004159 0.000005855 0.000002993 -0.000001417 -0.000000505 0.000001281 0.000003623 -0.000002358 -0.000005158 -0.000000179 -0.000000159 -0.000004917 -0.000001832 -0.000002018 0.000001470 -0.000003078 -0.000004420 0.000003587 -0.000004666 -0.000010641 -0.000005482 0.000005145 -0.000009030 -0.000002122 0.000003379 -0.000003534 -0.000000067 -0.000005246 -0.000000536 0.000003299 -0.000000889 -0.000007889 -0.000005795 0.000002749 -0.000008633 -0.000000754 0.000001230 0.000000764 0.000005776 0.000000996 0.000001749 0.000003441 -0.000004606 -0.000000426 0.000000531 -0.000000989 0.000000547 -0.000001155 0.000005402 0.000000567 0.000001968 0.000000252 0.000012276 -0.000003962 0.000004175 0.000001625 -0.000003971 0.000002395 -0.000000379 -0.000000657 -0.000005640 0.000003493 0.000000665 -0.000001501 -0.000002264 -0.000002964 0.000001153 -0.000001868 0.000002142 -0.000001569 -0.000000964 -0.000001255 0.000000463 -0.000004021 0.000000756 0.000000367 0.000000634 0.000004458 -0.000001797 0.000001452 -0.000003619 0.000001022 0.000001575 -0.000001012 -0.000000101 -0.000002895 0.000000753 0.000000770 0.000002673 0.000000262 -0.000000403 0.000000204 -0.000002416 0.000000479 -0.000003437 -0.000000797 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,4,5,2,3,6,7,8,9,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:52NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000003094 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H35N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,4,5,2,3,6,7,8,9,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:52NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8488.inp" -scrdir="/scratch/" chk=000003094-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000003094 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000047 0.000009 0.010225 0.003484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.985718e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.5609905501 240 548 240 69 69 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 52 52 52 1.00e+00 60 F C16H35N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,4,5,2,3,6,7,8,9,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:52NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.4937570 0.0526673 0.0523387 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= 14878 NPrTT= 72093 LenC2= 9917 LenP2D= 30380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.44D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 211 211 211 211 211 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -683.964521415790 -684.132908510048 -0.168387094258 -684.469169123427 -0.336260613379 -684.468361321632 0.000807801795 -684.471364460884 -0.003003139252 -684.471484293596 -0.000119832712 -684.471487805775 -0.000003512179 -684.472111513960 -0.000623708185 -684.472112187477 -0.000000673517 -684.472112186126 0.000000001351 -684.472112192217 -0.000000006090 -684.472112192362 -0.000000000145 -684.472112192405 -0.000000000043 -684.472112192 13 6.805044448574e+02 -3.759350873913e+03 1.307813326313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194746 IEndB= 194746 NGot= 402653184 MDV= 402532919 LenX= 402532919 LenY= 402474878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.53D+02 3.02D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.30D+00 3.91D-01. 156 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.13D-03 1.28D-02. 152 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.87D-07 1.25D-04. 47 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.92D-11 4.41D-07. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.60D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 670 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.317 0.000 157.887 -0.001 0.721 147.962 277.192 0.000 265.073 0.001 2.138 263.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2897.100S 2017-04-12T23:15:13.000+02:00 -13.96738 -9.90744 -9.90743 -9.88437 -9.88437 -9.88403 -9.88403 -9.88279 -9.88279 -9.88255 -9.88255 -9.88201 -9.88201 -9.88167 -9.88167 -9.87627 -9.87627 -0.80967 -0.72560 -0.72266 -0.70519 -0.69643 -0.67067 -0.65521 -0.62403 -0.60347 -0.56950 -0.55147 -0.52774 -0.52010 -0.50818 -0.50768 -0.50639 -0.50246 -0.42951 -0.42281 -0.41610 -0.40336 -0.39731 -0.39655 -0.37904 -0.37309 -0.37306 -0.36993 -0.35857 -0.35696 -0.34622 -0.33731 -0.33447 -0.32629 -0.32235 -0.31122 -0.30790 -0.30323 -0.29979 -0.29422 -0.28497 -0.28418 -0.28349 -0.27936 -0.27403 -0.27363 -0.27138 -0.26939 -0.26807 -0.26802 -0.26123 -0.24998 -0.15696 0.07331 0.08725 0.08851 0.09073 0.09213 0.09468 0.09707 0.10491 0.11000 0.11630 0.12136 0.13243 0.13790 0.13903 0.14514 0.14739 0.14849 0.15503 0.15602 0.15823 0.16563 0.16582 0.17089 0.17185 0.17756 0.18018 0.18194 0.18194 0.18618 0.18802 0.19405 0.19510 0.19866 0.19944 0.20022 0.20413 0.20908 0.21249 0.21532 0.21763 0.22961 0.23276 0.23505 0.23820 0.23976 0.24688 0.24720 0.24730 0.25357 0.26716 0.27216 0.27671 0.28201 0.28216 0.28397 0.29983 0.31047 0.31073 0.31170 0.31228 0.31294 0.31580 0.32409 0.32615 0.32702 0.32942 0.33978 0.35067 0.36993 0.37317 0.37774 0.37796 0.38293 0.38820 0.39441 0.40438 0.41794 0.42104 0.44353 0.45255 0.45469 0.46417 0.47434 0.47916 0.49468 0.50040 0.50271 0.50867 0.51669 0.52499 0.52528 0.53080 0.55194 0.56875 0.57355 0.58084 0.61085 0.66453 0.71422 0.72488 0.80021 0.81053 0.84176 0.84582 0.87564 0.88211 0.89642 0.91764 0.94064 0.95946 0.96716 0.97126 0.97555 0.98040 0.98483 0.99000 0.99016 1.01420 1.01650 1.01939 1.02118 1.02671 1.03701 1.05803 1.08298 1.08698 1.09019 1.09275 1.09879 1.10694 1.11034 1.13195 1.13622 1.15726 1.16507 1.16520 1.17211 1.17488 1.18144 1.18613 1.18793 1.19463 1.19582 1.21380 1.23066 1.25485 1.26829 1.29244 1.32149 1.39027 1.42592 1.50883 1.53515 1.61283 22.48431 22.50528 22.55076 22.56344 22.58887 22.59820 22.62113 22.62962 22.64939 22.65571 22.67153 22.67644 22.68755 22.69042 22.69453 22.69588 31.53448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272920 -0.369490 -0.369481 -0.377030 -0.377036 -0.395331 -0.395314 -0.373309 -0.373322 -0.371968 -0.371962 -0.352892 -0.352894 -0.356714 -0.356713 -0.696462 -0.696463 0.189364 0.188068 0.188062 0.189366 0.193196 0.189523 0.189538 0.193183 0.217009 0.178461 0.178474 0.216995 0.206011 0.174048 0.174051 0.206004 0.189407 0.188393 0.188379 0.189418 0.233881 0.187291 0.188238 0.188240 0.187290 0.194970 0.194539 0.194548 0.194961 0.209501 0.209849 0.214847 0.209848 0.209503 0.214847 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 N C C C C C C C C C C C C C C C C -0.039038 0.007942 0.007947 0.005689 0.005684 0.000139 0.000155 0.006749 0.006733 0.005832 0.005835 0.022636 0.022635 0.032794 0.032795 -0.062264 -0.062265 0.00000 5.63186131e-05 1.79218724e-01 -3.46874513e-01 2.52317023e+02 -2.24517276e-04 1.57886535e+02 -8.80309861e-04 7.20638194e-01 1.47962297e+02 -0.0020 -0.0014 0.0015 3.3977 6.3318 16.6870 19.1775 34.1659 46.6494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1060 19.2275 34.1273 49.4226 52.0319 57.2554 68.8907 87.2496 91.6538 93.9820 108.8096 119.9626 133.6493 135.8089 143.4895 147.2829 150.4627 160.2010 164.8606 209.1583 229.0141 229.0263 251.6298 280.1197 336.2207 373.8031 412.4847 449.8053 458.5971 505.4396 521.1993 683.5468 722.6048 722.6410 729.5309 729.6987 751.6052 753.0308 793.4294 798.2555 860.1462 866.9245 887.5389 888.0012 936.1080 941.4542 982.6882 984.6572 998.2983 1007.6465 1012.8859 1014.5505 1035.0449 1039.8132 1061.1079 1064.1374 1077.8351 1078.8059 1080.0348 1081.2686 1087.1437 1107.6753 1121.9434 1129.5069 1146.1724 1179.0184 1186.3090 1198.5288 1212.7810 1221.7406 1222.0625 1235.4342 1253.5447 1260.2772 1262.3460 1270.0956 1276.9723 1278.2051 1282.4933 1284.5395 1292.9335 1293.6294 1295.7583 1297.1930 1297.5579 1305.7260 1328.4747 1338.0201 1350.2425 1354.6777 1355.7945 1356.7851 1360.5402 1390.2413 1390.2626 1392.6010 1452.1635 1462.2997 1462.4968 1463.1179 1463.2400 1466.1745 1466.9377 1469.8858 1470.8728 1476.4474 1477.1945 1477.1966 1477.6249 1483.0073 1484.3922 1488.5208 1489.3249 1491.5444 1499.2388 2831.5086 2840.4962 2950.3785 2950.4143 2951.3771 2951.4391 2953.0281 2953.3383 2956.3974 2956.5626 2962.9030 2963.1204 2968.7199 2968.8068 2972.0178 2972.0387 2984.4255 2984.4474 2989.5885 2991.6342 2991.8670 2991.9573 3003.6999 3003.7339 3019.6461 3019.6855 3034.2470 3034.3396 3044.6977 3045.2606 3068.6439 3068.6641 3070.3238 3070.3379 3414.4891 3.7303 3.9143 3.6775 3.5677 1.5164 3.5555 1.5316 2.8901 3.7170 1.5915 2.0594 2.1130 4.2952 1.8229 2.2263 3.3902 1.9508 1.9837 2.3055 3.3604 1.1298 1.1306 4.2260 3.1567 3.0982 3.7203 2.9381 3.4152 2.8647 3.0131 3.1646 1.3025 1.0613 1.0615 1.0798 1.0809 1.1101 1.1142 1.1583 1.1693 1.2013 1.2161 1.9005 1.8938 1.1973 1.2348 4.7249 3.7439 2.8722 1.1452 4.0649 1.2311 3.4071 2.9926 2.8530 2.5469 2.2521 2.2995 2.1299 2.2793 2.1659 1.3350 2.2967 3.0310 4.1839 1.9822 1.7572 1.5687 1.2831 1.3553 1.4108 1.3943 1.2860 1.2665 1.2804 1.2893 1.0771 1.0496 1.0920 1.0900 1.1010 1.1241 1.2301 1.1043 1.1492 1.3400 1.3558 1.4419 1.4969 1.6287 1.6841 1.6627 1.6318 1.2188 1.2184 1.5091 1.2060 1.0727 1.0723 1.0720 1.0726 1.0661 1.0675 1.0780 1.0779 1.0775 1.0423 1.0423 1.0767 1.0850 1.0855 1.0912 1.0933 1.0986 1.0860 1.0717 1.0713 1.0590 1.0590 1.0588 1.0588 1.0612 1.0611 1.0619 1.0622 1.0605 1.0607 1.0587 1.0588 1.0367 1.0367 1.0964 1.0964 1.0846 1.0870 1.0981 1.0939 1.1011 1.1011 1.1030 1.1030 1.1035 1.1034 1.1033 1.1031 1.1007 1.1007 1.0993 1.0993 1.0737 0.0008 0.0009 0.0025 0.0051 0.0024 0.0069 0.0043 0.0130 0.0184 0.0083 0.0144 0.0179 0.0452 0.0198 0.0270 0.0433 0.0260 0.0300 0.0369 0.0866 0.0349 0.0349 0.1577 0.1459 0.2064 0.3063 0.2945 0.4071 0.3550 0.4535 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0.0675 0.7259 0.2378 0.4720 0.4974 3.2191 2.5358 1.6443 88.1401 0.0066 29.9675 0.0042 0.8565 0.0120 9.1642 0.1908 0.2903 0.6544 1.3537 3.1314 6.1890 1.2351 1.4579 0.6580 0.5047 0.5917 1.6664 3.0091 0.1400 0.0380 3.3654 0.0008 0.7847 0.0275 0.0294 0.0005 0.0155 0.8527 41.3911 2.4730 2.6576 59.8347 1.1126 1.2292 0.4086 20.9644 0.2608 0.0633 0.9761 0.5041 1.1845 0.2794 0.2710 0.9401 0.0419 0.4553 0.4684 0.0028 0.1620 0.9185 0.2988 1.6118 0.0066 3.4391 0.0336 10.4678 0.6321 0.0061 0.0030 7.8650 11.2743 12.0929 0.4172 35.8811 0.7377 0.0501 0.0045 0.0327 0.8040 0.1117 0.0160 1.0265 5.3643 15.8428 8.6549 0.9134 0.1357 1.1536 6.0349 45.9682 1.2188 7.2456 43.6192 182.4130 0.0043 0.3014 0.1244 2.6822 0.0510 3.6464 0.0123 1.5338 1.8654 90.8417 0.1503 331.1551 57.8435 16.0313 0.0043 0.8706 0.8522 61.0682 0.0022 29.0536 0.0158 0.9023 0.0392 1.4845 0.1766 32.4240 0.2445 378.3430 6.4024 191.9227 50.7057 60.5656 2.7170 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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