Gaussian 09 GINC-KIMIK2064 CBGUSER 000210227 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.3030999999998 1 1 AuxInfo=1/0/N:17,15,23,24,16,13,10,8,6,4,5,7,18,19,21,22,11,14,20,9,12,3,2,1/E:(3,4)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57SNNCCCCCC3CC3C3CC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s9;s1s2;s10;s12;s11;s2;s13;s14;s14;s3;s18s20;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5953.inp" -scrdir="/scratch/" chk=000210227.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210227 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 32 14 14 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 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 12 11 12 16 20 23 24 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 13 35 36 15 14 17 37 38 18 19 39 40 41 42 43 44 45 46 47 21 48 22 49 21 22 50 51 52 53 54 55 56 57 1.8207 1.7949 1.4303 1.3825 1.4844 1.3775 1.4778 1.4773 1.5486 1.5497 1.1082 1.1096 1.5585 1.1075 1.1075 1.5466 1.1103 1.1082 1.5013 1.1059 1.1066 1.5459 1.1101 1.1107 1.3786 1.5459 1.1096 1.1106 1.5042 1.4476 1.5438 1.1098 1.1091 1.4364 1.4346 1.1 1.1061 1.1047 1.0998 1.0989 1.103 1.1064 1.1051 1.106 1.3957 1.0932 1.3939 1.0966 1.4395 1.4405 1.0925 1.0923 1.1065 1.1063 1.0993 1.107 1.1058 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 11 11 12 20 20 23 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 1 1 7 8 8 8 13 13 35 2 2 9 1 1 2 10 10 10 17 17 37 12 12 18 11 11 11 39 39 40 2 2 2 42 42 43 13 13 13 45 45 46 14 14 21 14 14 22 3 3 21 18 18 20 19 19 20 3 3 3 52 52 53 3 3 3 55 55 56 1 2 2 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 12 16 16 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 11 11 13 35 36 35 36 36 9 15 15 2 14 14 17 37 38 37 38 38 18 19 19 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 22 49 49 21 22 22 20 50 50 20 51 51 52 53 54 53 54 54 55 56 57 56 57 57 90.9066 115.9288 120.3325 123.4848 120.4495 120.4584 119.0828 115.4734 107.9018 108.9768 108.7332 109.1741 106.1791 112.7255 109.956 109.3832 109.3047 108.8073 106.4634 114.5686 110.4263 108.0777 109.3245 108.6292 105.389 113.4149 109.2001 109.1938 109.1599 109.5592 106.0488 112.8899 109.2014 110.3433 109.258 108.7338 106.1898 118.9295 110.4537 130.5846 113.3192 109.2397 109.4712 109.2112 109.2116 106.1363 113.1265 120.1144 126.7548 109.5481 121.1534 129.2932 112.914 109.2345 109.1707 109.5495 109.5009 106.2518 123.5016 119.521 116.8607 109.9972 112.2291 111.7473 107.2316 107.391 108.0215 109.0888 109.3486 111.1905 108.7662 108.9066 109.5002 111.1271 111.4723 110.9983 107.7813 107.5951 107.6904 121.6615 120.3815 117.8337 121.9568 119.4585 118.5524 121.438 121.3702 117.1904 121.2505 118.5392 120.1884 121.0573 118.6665 120.2721 111.3905 111.4075 109.3271 108.6959 107.9499 107.9477 111.5781 111.2238 109.3446 108.6871 108.0379 107.8458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 12 12 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 6 33 33 33 34 34 34 1 1 7 7 8 8 8 35 35 35 36 36 36 2 2 2 9 9 9 1 1 2 2 10 10 10 37 37 37 38 38 38 12 12 19 19 12 12 18 18 14 14 48 48 14 14 49 49 3 3 22 22 3 3 21 21 1 1 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 9 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 11 2 14 9 15 9 15 1 14 1 14 42 43 44 42 43 44 21 22 21 22 52 53 54 52 53 54 55 56 57 55 56 57 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 1 11 1 11 1 11 13 35 36 13 35 36 13 35 36 2 15 2 15 17 37 38 17 37 38 17 37 38 39 40 41 39 40 41 18 19 18 19 45 46 47 45 46 47 45 46 47 21 48 21 48 22 49 22 49 20 50 20 50 20 51 20 51 18 50 18 50 19 51 19 51 -179.0427 -0.8912 -0.2781 178.9497 -2.1663 178.5368 172.2437 -7.0532 1.3972 -177.7489 -172.8173 8.0366 -31.7856 -150.6229 88.3407 142.1851 23.3479 -97.6886 177.7384 -1.8203 -1.1461 179.2951 62.0117 -59.5447 -178.7704 -119.0885 119.3551 0.1294 64.8599 -56.6874 -175.6845 -114.0398 124.4129 5.4158 63.6999 -58.5349 -175.1101 -174.4475 63.3177 -53.2575 -59.567 178.1982 61.623 61.5764 -62.3781 -177.1778 -59.8294 176.2161 61.4164 -175.261 60.7845 -54.0151 178.8042 56.8307 -58.7129 -58.5952 179.4313 63.8878 57.287 -64.6866 179.7699 174.9655 53.2202 -63.1399 -60.4949 177.7598 61.3997 54.023 -67.7223 175.9176 69.8621 -107.8571 -168.142 14.1388 -52.4182 129.8626 179.6826 -58.3143 57.5101 -58.6041 63.3991 179.2235 56.8861 178.8892 -65.2864 1.819 -178.9401 179.6886 -1.0706 -179.8195 -57.6617 58.1306 58.1614 -179.6808 -63.8884 -57.5026 64.6552 -179.5525 -169.9211 70.7859 -50.7377 10.886 -108.407 130.0694 -145.3248 30.6215 33.7349 -150.3188 60.1932 -179.5548 -59.5055 -61.7875 58.4644 178.5137 -177.9426 -57.6906 62.3587 177.0991 1.224 1.053 -174.8221 -177.7773 4.32 -1.566 -179.4687 0.3059 -177.9958 176.2821 -2.0196 0.7175 -178.5453 178.6385 -0.6243 179.2502 -2.4759 -1.1734 177.1005 -179.7545 -0.5035 0.6687 179.9197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 342 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 57 57 57 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= 23005 NPrTT= 113177 LenC2= 17368 LenP2D= 50960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.26D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00132 0.00209 0.00213 0.00234 0.00240 0.00310 0.00334 0.00445 0.00500 0.00637 0.00659 0.00941 0.01161 0.01330 0.01412 0.01511 0.01602 0.01631 0.01722 0.01778 0.01812 0.01850 0.01878 0.01960 0.01984 0.01986 0.02270 0.02840 0.03143 0.03259 0.03342 0.03402 0.03441 0.03579 0.03729 0.04069 0.04668 0.04684 0.04699 0.04727 0.04738 0.04810 0.05367 0.05378 0.05412 0.07002 0.07078 0.07085 0.07236 0.07267 0.07297 0.07380 0.07516 0.08215 0.08296 0.08355 0.08366 0.08550 0.08854 0.09549 0.11898 0.12123 0.12211 0.12287 0.12337 0.12415 0.12901 0.15525 0.15836 0.15890 0.15954 0.15962 0.15974 0.15994 0.15999 0.15999 0.16001 0.16002 0.16006 0.16009 0.16018 0.16029 0.16047 0.16120 0.16369 0.16505 0.19329 0.20512 0.21149 0.21737 0.21857 0.22082 0.22285 0.22602 0.22918 0.23541 0.23878 0.24322 0.24779 0.24887 0.24992 0.25029 0.25116 0.25433 0.25745 0.26198 0.26435 0.27066 0.27897 0.27936 0.27984 0.28167 0.28348 0.30240 0.31978 0.32300 0.32460 0.32536 0.32567 0.32597 0.32644 0.32653 0.32670 0.32696 0.32798 0.32835 0.32858 0.32873 0.32892 0.32959 0.32983 0.32991 0.33013 0.33020 0.33024 0.33044 0.33071 0.33129 0.33179 0.33388 0.33634 0.33725 0.33756 0.33773 0.33849 0.34042 0.34111 0.34551 0.34578 0.34843 0.34962 0.36002 0.36297 0.37665 0.38236 0.39355 0.39673 0.39959 0.42699 0.44301 0.47926 0.48679 0.54914 0.57424 RFO step: Lambda=-2.43019592D-08. 1 2 0.00094435 0.00000029 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 3.44200 3.39133 2.70403 2.59565 2.80375 2.60514 2.79253 2.79154 2.92632 2.92832 2.09406 2.09635 2.94185 2.09395 2.09244 2.92235 2.09797 2.09422 2.83759 2.09029 2.09337 2.92112 2.09786 2.09944 2.60667 2.92117 2.09680 2.09865 2.84322 2.72842 2.91742 2.09730 2.09592 2.71110 2.71058 2.07879 2.09015 2.08722 2.07780 2.07772 2.08463 2.09071 2.08833 2.09008 2.63576 2.06773 2.63271 2.07215 2.72146 2.72284 2.06432 2.06403 2.09100 2.09049 2.07742 2.09167 2.09027 2.07741 1.58441 2.02463 2.10676 2.14738 2.10253 2.10242 2.07811 2.01671 1.88307 1.90017 1.89856 1.90494 1.85351 1.96734 1.91604 1.90671 1.90876 1.90161 1.86023 1.99977 1.92661 1.88543 1.90867 1.89602 1.84016 1.98813 1.90420 1.90490 1.90065 1.90993 1.85103 1.97042 1.90678 1.92502 1.90652 1.89796 1.85340 2.07617 1.92561 2.28139 1.97850 1.90579 1.91083 1.90545 1.90666 1.85237 1.97356 2.09458 2.21496 1.91605 2.11975 2.24725 1.97048 1.90704 1.90528 1.91169 1.91103 1.85471 2.15104 2.08802 2.04221 1.92056 1.95787 1.95082 1.87049 1.87473 1.88566 1.90492 1.90759 1.94036 1.89805 1.90123 1.91119 1.93943 1.94551 1.93744 1.88102 1.87798 1.87957 2.12268 2.10052 2.05787 2.12719 2.08562 2.06983 2.11903 2.11860 2.04553 2.11592 2.06896 2.09797 2.11252 2.07115 2.09945 1.94482 1.94428 1.90788 1.89693 1.88429 1.88368 1.94626 1.94285 1.90853 1.89702 1.88436 1.88283 3.13132 -0.01495 -0.00331 3.12180 -0.03379 3.12110 3.01002 -0.11827 0.02100 -3.10256 -3.02030 0.13932 -0.56500 -2.63880 1.53261 2.47174 0.39795 -1.71383 3.11002 -0.02346 -0.01531 3.13440 1.08441 -1.03731 -3.11749 -2.07322 2.08825 0.00806 1.10289 -1.01895 -3.09761 -2.02266 2.13868 0.06002 1.04563 -1.08683 -3.12086 -3.10901 1.04171 -0.99231 -1.10461 3.04612 1.01209 1.03338 -1.13040 -3.13409 -1.08685 3.03255 1.02886 -3.10208 1.01732 -0.98637 3.04849 0.92083 -1.09452 -1.09814 3.05739 1.04204 0.92889 -1.19876 3.06907 3.03896 0.91391 -1.11703 -1.07091 3.08722 1.05628 0.92908 -1.19597 3.05627 0.99945 -2.13635 3.12907 -0.00673 -1.13797 2.00941 3.12876 -1.02600 0.99511 -1.02923 1.09919 3.12030 0.98640 3.11482 -1.14725 0.02911 -3.12688 -3.11788 0.00931 3.13536 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-0.00044 -0.00081 -0.00043 -0.00081 -0.00043 -0.00020 -0.00014 -0.00019 -0.00020 -0.00014 -0.00019 -0.00014 -0.00008 -0.00013 0.00021 0.00028 -0.00014 -0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00001 -0.00021 -0.00023 -0.00021 -0.00029 -0.00030 -0.00028 -0.00020 -0.00018 -0.00029 -0.00027 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 0.00000 -0.00005 -0.00004 -0.00002 -0.00014 -0.00015 -0.00015 -0.00016 0.00012 0.00007 0.00014 0.00008 0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00007 0.00004 -0.00001 0.00011 0.00013 0.00009 0.00011 -0.00012 -0.00006 -0.00010 -0.00004 3.44199 3.39132 2.70396 2.59575 2.80370 2.60509 2.79253 2.79154 2.92634 2.92824 2.09405 2.09637 2.94180 2.09396 2.09244 2.92237 2.09794 2.09422 2.83762 2.09031 2.09335 2.92115 2.09784 2.09945 2.60670 2.92116 2.09680 2.09865 2.84322 2.72844 2.91744 2.09728 2.09591 2.71112 2.71058 2.07878 2.09015 2.08722 2.07779 2.07773 2.08464 2.09072 2.08832 2.09008 2.63580 2.06772 2.63272 2.07215 2.72144 2.72284 2.06432 2.06404 2.09101 2.09048 2.07742 2.09166 2.09028 2.07741 1.58444 2.02464 2.10676 2.14739 2.10250 2.10244 2.07814 2.01665 1.88312 1.90019 1.89859 1.90492 1.85349 1.96739 1.91597 1.90671 1.90876 1.90164 1.86023 1.99971 1.92663 1.88546 1.90866 1.89603 1.84017 1.98816 1.90421 1.90491 1.90063 1.90990 1.85106 1.97033 1.90680 1.92502 1.90656 1.89797 1.85344 2.07626 1.92559 2.28132 1.97857 1.90576 1.91078 1.90547 1.90664 1.85237 1.97358 2.09461 2.21491 1.91601 2.11977 2.24726 1.97042 1.90706 1.90532 1.91168 1.91105 1.85472 2.15108 2.08799 2.04220 1.92057 1.95793 1.95075 1.87047 1.87476 1.88565 1.90487 1.90758 1.94039 1.89809 1.90122 1.91119 1.93940 1.94554 1.93742 1.88103 1.87799 1.87958 2.12268 2.10055 2.05784 2.12720 2.08560 2.06984 2.11904 2.11857 2.04554 2.11592 2.06896 2.09797 2.11251 2.07116 2.09946 1.94484 1.94426 1.90789 1.89693 1.88431 1.88365 1.94624 1.94287 1.90852 1.89702 1.88433 1.88287 3.13140 -0.01517 -0.00314 3.12191 -0.03387 3.12095 3.01009 -0.11827 0.02091 -3.10258 -3.02054 0.13915 -0.56488 -2.63870 1.53270 2.47202 0.39820 -1.71358 3.11025 -0.02320 -0.01553 3.13420 1.08462 -1.03710 -3.11724 -2.07257 2.08890 0.00875 1.10273 -1.01910 -3.09782 -2.02326 2.13808 0.05937 1.04565 -1.08680 -3.12078 -3.10896 1.04178 -0.99220 -1.10454 3.04620 1.01222 1.03376 -1.12999 -3.13372 -1.08653 3.03291 1.02918 -3.10173 1.01771 -0.98602 3.04926 0.92162 -1.09377 -1.09742 3.05812 1.04274 0.92963 -1.19802 3.06978 3.03912 0.91406 -1.11693 -1.07078 3.08735 1.05636 0.92923 -1.19583 3.05637 0.99864 -2.13679 3.12827 -0.00716 -1.13878 2.00898 3.12856 -1.02614 0.99492 -1.02943 1.09905 3.12011 0.98626 3.11474 -1.14738 0.02932 -3.12660 -3.11802 0.00924 3.13537 -1.01597 1.00558 1.00673 3.13857 -1.12306 -1.01187 1.11998 3.14153 -2.96031 1.24220 -0.87888 0.19650 -1.88416 2.27794 -2.53110 0.54198 0.59053 -2.61958 1.04460 -3.14004 -1.04467 -1.08465 1.01390 3.10927 -3.11203 -1.01348 1.08189 3.09021 0.02003 0.01545 -3.05472 -3.10293 0.07456 -0.02564 -3.13134 0.00587 -3.10800 3.07772 -0.03614 0.01446 -3.11557 3.12047 -0.00957 3.13202 -0.03776 -0.01738 3.09602 3.14112 -0.01221 0.00734 3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.004010 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.474104e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 12 11 12 16 20 23 24 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 13 35 36 15 14 17 37 38 18 19 39 40 41 42 43 44 45 46 47 21 48 22 49 21 22 50 51 52 53 54 55 56 57 1.8214 1.7946 1.4309 1.3736 1.4837 1.3786 1.4777 1.4772 1.5485 1.5496 1.1081 1.1093 1.5568 1.1081 1.1073 1.5464 1.1102 1.1082 1.5016 1.1061 1.1078 1.5458 1.1101 1.111 1.3794 1.5458 1.1096 1.1106 1.5046 1.4438 1.5438 1.1098 1.1091 1.4347 1.4344 1.1 1.1061 1.1045 1.0995 1.0995 1.1031 1.1064 1.1051 1.106 1.3948 1.0942 1.3932 1.0965 1.4401 1.4409 1.0924 1.0922 1.1065 1.1062 1.0993 1.1069 1.1061 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 11 11 12 20 20 23 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 1 1 7 8 8 8 13 13 35 2 2 9 1 1 2 10 10 10 17 17 37 12 12 18 11 11 11 39 39 40 2 2 2 42 42 43 13 13 13 45 45 46 14 14 21 14 14 22 3 3 21 18 18 20 19 19 20 3 3 3 52 52 53 3 3 3 55 55 56 1 2 2 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 12 16 16 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 11 11 13 35 36 35 36 36 9 15 15 2 14 14 17 37 38 37 38 38 18 19 19 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 22 49 49 21 22 22 20 50 50 20 51 51 52 53 54 53 54 54 55 56 57 56 57 57 90.78 116.0028 120.7085 123.0361 120.4664 120.46 119.0672 115.5487 107.8919 108.8719 108.7796 109.1452 106.1983 112.7203 109.7813 109.2467 109.3639 108.9544 106.5835 114.5786 110.3865 108.0272 109.3586 108.6337 105.4335 113.9116 109.1029 109.143 108.8992 109.4311 106.0564 112.897 109.2502 110.2956 109.2357 108.7449 106.1922 118.9556 110.3295 130.7143 113.3595 109.1938 109.4825 109.174 109.2433 106.133 113.0764 120.0105 126.908 109.7817 121.4525 128.7578 112.9004 109.2654 109.1647 109.5315 109.4942 106.2669 123.2452 119.6348 117.0102 110.0399 112.1775 111.7738 107.1712 107.4139 108.0405 109.1439 109.2971 111.1743 108.75 108.9326 109.5034 111.1214 111.4694 111.0072 107.7747 107.6005 107.6913 121.6205 120.3507 117.9072 121.8788 119.4972 118.5928 121.4113 121.3867 117.2005 121.2331 118.5429 120.2048 121.0384 118.6684 120.2898 111.4302 111.3992 109.3136 108.686 107.9617 107.9267 111.5127 111.3172 109.3507 108.6913 107.9656 107.878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 12 12 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 6 33 33 33 34 34 34 1 1 7 7 8 8 8 35 35 35 36 36 36 2 2 2 9 9 9 1 1 2 2 10 10 10 37 37 37 38 38 38 12 12 19 19 12 12 18 18 14 14 48 48 14 14 49 49 3 3 22 22 3 3 21 1 1 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 9 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 11 2 14 9 15 9 15 1 14 1 14 42 43 44 42 43 44 21 22 21 22 52 53 54 52 53 54 55 56 57 55 56 57 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 1 11 1 11 1 11 13 35 36 13 35 36 13 35 36 2 15 2 15 17 37 38 17 37 38 17 37 38 39 40 41 39 40 41 18 19 18 19 45 46 47 45 46 47 45 46 47 21 48 21 48 22 49 22 49 20 50 20 50 20 51 20 51 18 50 18 50 19 51 19 179.4115 -0.8565 -0.1897 178.8662 -1.9361 178.8257 172.4617 -6.7765 1.2035 -177.7637 -173.0505 7.9823 -32.372 -151.1918 87.8123 141.6204 22.8006 -98.1953 178.1907 -1.3441 -0.8775 179.5876 62.1324 -59.4333 -178.6191 -118.7866 119.6478 0.462 63.191 -58.3817 -177.4802 -115.8901 122.5372 3.4386 59.9104 -62.2707 -178.8118 -178.1332 59.6857 -56.8554 -63.2892 174.5296 57.9885 59.2084 -64.7672 -179.5704 -62.272 173.7524 58.9492 -177.7362 58.2882 -56.515 174.6655 52.7598 -62.7112 -62.9187 175.1757 59.7046 53.2217 -68.684 175.845 174.1199 52.3634 -64.001 -61.3588 176.8847 60.5204 53.2323 -68.5241 175.1115 57.2645 -122.4039 179.2826 -0.3859 -65.2008 115.1307 179.2649 -58.7856 57.0155 -58.9704 62.9791 178.7802 56.5166 178.466 -65.7328 1.6678 -179.1572 -178.6415 0.5335 179.6426 -58.2095 57.6147 57.6821 179.8299 -64.3458 -57.975 64.1728 179.9971 -169.6014 71.1862 -50.3441 11.2751 -107.9373 130.5324 -145.0097 31.064 33.851 -150.0753 59.8542 -179.908 -59.8536 -62.1441 58.0936 178.1481 -178.3033 -58.0656 61.9889 177.0638 1.1562 0.8942 -175.0134 -177.7917 4.2681 -1.4771 -179.4172 0.3336 -178.0763 176.3376 -2.0724 0.829 -178.5054 178.7872 -0.5473 179.4456 -2.1706 -1.0008 177.3829 179.9803 -0.696 0.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:17,15,23,24,16,13,10,8,6,4,5,7,18,19,21,22,11,14,20,9,12,3,2,1/E:(3,4)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57SNNCCCCCC3CC3C3CC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s9;s1s2;s10;s12;s11;s2;s13;s14;s14;s3;s18s20;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2705878 0.0799738 0.0636450 -10.07033 -10.06964 -10.06627 -10.04506 -10.03347 -10.03241 -10.03184 -10.03026 -10.02487 -10.01998 -10.01898 -10.01780 -9.98979 -9.97179 -9.96137 -9.95522 -9.94664 -9.94437 -9.93030 -7.85698 -5.87894 -5.87408 -5.86836 -1.05695 -0.98856 -0.90445 -0.89783 -0.86005 -0.82117 -0.80699 -0.80154 -0.79102 -0.77885 -0.76701 -0.76021 -0.74971 -0.72339 -0.70943 -0.68213 -0.66757 -0.65970 -0.64501 -0.62198 -0.61821 -0.60052 -0.58030 -0.57531 -0.57167 -0.56238 -0.55654 -0.55016 -0.52489 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0.16183 0.42014 -0.43708 0.17843 0.11352 0.07506 -0.05487 0.02024 0.51878 -0.18104 -0.01552 0.27923 0.02992 -0.13758 -0.05366 -0.06279 -0.21555 -0.40816 -0.27343 0.46918 -0.34907 -0.80674 0.02090 0.03535 0.06423 0.96878 -0.39116 -0.35368 0.05111 -0.24877 -0.65387 -0.01334 0.66666 0.25780 0.13051 -0.65791 0.56343 0.24995 0.01044 0.42967 -0.48587 0.39862 0.00783 -0.13131 0.14985 -0.38989 -0.24725 0.14439 -0.20614 0.40372 1.61288 0.17582 0.17670 0.04710 -0.19249 -0.06847 -0.10047 0.80148 0.24811 -0.57342 -0.49373 0.59127 0.26545 0.02964 0.17948 0.38153 0.87921 -1.47722 -0.78739 0.11205 0.02962 0.03546 0.18971 0.02242 0.05689 -0.02920 -0.44360 -0.00776 0.02094 -0.00959 -0.03057 -0.01934 0.00388 -0.04527 0.00090 -0.03528 -0.06764 -0.02600 0.10899 0.00039 0.03163 -0.00452 0.00039 0.00080 -0.01370 -0.01355 0.00017 0.00566 0.01055 -0.00775 0.06824 0.06119 0.00978 -0.00774 -0.00631 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -9.2317 -4.7218 0.5613 10.3843 -49.1745 -105.8441 -151.7224 -18.7332 -4.4666 -4.1736 53.0725 -3.5971 -49.4754 -18.7332 -4.4666 -4.1736 -512.9169 -106.6528 -13.3163 -89.5731 131.6119 56.6434 -24.1782 -5.3824 -12.7991 14.7616 -12414.1455 -4291.2642 -619.8595 -1359.5939 -1.5334 -549.5868 280.4864 287.2078 284.0618 -3048.9406 -2869.7913 -917.2066 52.2170 127.9549 -137.3345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:17,15,23,24,16,13,10,8,6,4,5,7,18,19,21,22,11,14,20,9,12,3,2,1/E:(3,4)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57SNNCCCCCC3CC3C3CC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s9;s1s2;s10;s12;s11;s2;s13;s14;s14;s3;s18s20;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2913455 0.0763080 0.0629810 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= 286 286 286 286 286 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 113177 LenC2= 17310 LenP2D= 50831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.24D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 285 285 285 285 285 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1325.50288290674 -1325.54152690267 -0.038643995927 -1325.52987772330 0.011649179366 -1324.55417546316 0.975702260146 -1325.95203610622 -1.397860643063 -1325.99607888325 -0.044042777025 -1326.02807830952 -0.031999426269 -1326.03081301475 -0.002734705231 -1326.03106431794 -0.000251303198 -1326.03117167981 -0.000107361862 -1326.03118892569 -0.000017245888 -1326.03108648075 0.000102444948 -1326.03108820981 -0.000001729059 -1326.03108850114 -0.000000291334 -1326.03109334475 -0.000004843611 -1326.03109425806 -0.000000913310 -1326.03109430972 -0.000000051662 -1326.03109431162 -0.000000001892 -1326.03109431163 -0.000000000018 -1326.03109431171 -0.000000000075 -1326.03109431 20 1.319957536664e+03 -7.275640955635e+03 2.530271974234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. -3.63202159e+00 -1.85768670e+00 2.20815957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 7 7 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 1 1 1 1 1 1 1 0.000105704 -0.000809450 0.000197682 -0.001475594 0.005188811 -0.000007265 -0.000637647 0.000448244 0.000055809 0.000017660 -0.000039854 0.000054141 0.000024092 0.000154153 -0.000003176 -0.000068814 -0.000067174 -0.000097220 0.000134587 0.000194166 -0.000123142 -0.000075737 -0.000015016 -0.000061510 0.000733582 0.000628401 0.000156081 -0.000007155 0.000006316 0.000002421 -0.000778516 0.000444449 -0.000142421 -0.000496542 -0.004609543 0.000132044 -0.000005436 -0.000003985 -0.000015848 0.000601173 -0.002058074 0.000428796 0.000199072 -0.000094746 0.000083395 -0.000440658 0.001247245 0.000307955 0.000010619 0.000002758 0.000007608 0.000619853 0.000452130 -0.000971155 -0.000321139 0.000298842 -0.000107216 0.000520609 -0.000128216 -0.000086574 0.000931873 -0.000754089 0.000038262 0.000777028 -0.000284773 -0.000095084 -0.000121410 -0.000011167 -0.000027590 -0.000096033 0.000045177 -0.000039636 0.000111888 0.000036271 -0.000041222 -0.000101149 -0.000045583 0.000036051 0.000069077 0.000008967 0.000078413 -0.000068141 -0.000053487 -0.000061498 0.000096225 -0.000083442 -0.000005484 0.000014205 0.000097294 0.000085997 0.000081968 0.000047866 0.000067394 -0.000020100 -0.000037356 -0.000053687 0.000012599 -0.000020069 0.000004922 0.000000510 0.000023617 0.000005938 -0.000002559 0.000027716 0.000012837 0.000014907 -0.000019246 0.000001911 -0.000007073 0.000010946 -0.000008002 -0.000001836 -0.000006774 0.000002561 -0.000007578 -0.000016331 -0.000018783 0.000044605 0.000000818 0.000017468 0.000055993 0.000030830 -0.000030325 -0.000234742 0.000284527 0.000054855 -0.000547180 0.000373517 -0.000081840 -0.000046966 0.000085817 0.000213193 0.000002827 -0.000003059 -0.000002430 -0.000005965 0.000004482 -0.000004913 -0.000008511 0.000008730 0.000001748 0.000302875 -0.000943766 0.000125391 -0.000056893 0.000062545 -0.000065689 0.000115055 -0.000062498 -0.000014903 0.000077016 -0.000060193 -0.000003208 -0.000006666 -0.000012811 0.000007128 -0.000007735 -0.000009793 0.000000490 -0.000014965 0.000007793 -0.000001974 0.000024327 -0.000032062 -0.000013197 -0.000024537 0.000029088 -0.000023267 -0.000012652 0.000031042 0.000027765 0.005188811 0.000623653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1326.03118466365 -1326.03116304342 0.000021620233 -1326.03135985503 -0.000196811610 -1326.03136516688 -0.000005311854 -1326.03135846824 0.000006698639 -1326.03136598845 -0.000007520209 -1326.03136625715 -0.000000268696 -1326.03136625901 -0.000000001863 -1326.03136625919 -0.000000000185 -1326.03136625919 0.000000000007 -1326.03136626 10 1.319989979405e+03 -7.273700447967e+03 2.529276217286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.254972 -14.213332 -14.148869 -10.119531 -10.086616 -10.070377 -10.069838 -10.066258 -10.044241 -10.033293 -10.032293 -10.031683 -10.030098 -10.024682 -10.019895 -10.018855 -10.018104 -9.989960 -9.971907 -9.961429 -9.955738 -9.946788 -9.944496 -9.930221 -7.856577 -5.878550 -5.873668 -5.867940 -1.059210 -0.988129 -0.904314 -0.898598 -0.860220 -0.821997 -0.807002 -0.801702 -0.791341 -0.778961 -0.766888 -0.760166 -0.749925 -0.723886 -0.709737 -0.682982 -0.667979 -0.658640 -0.645124 -0.621999 -0.618649 -0.601094 -0.580428 -0.574774 -0.571865 -0.563380 -0.555648 -0.550177 -0.524663 -0.522219 -0.517579 -0.514594 -0.506717 -0.499659 -0.496900 -0.492765 -0.487788 -0.477586 -0.476323 -0.473092 -0.468828 -0.466196 -0.460312 -0.452964 -0.451740 -0.445922 -0.444304 -0.440995 -0.438910 -0.424542 -0.414785 -0.411482 -0.407675 -0.389380 -0.386013 -0.384365 -0.377789 -0.368814 -0.356721 -0.348249 -0.347088 -0.340960 -0.337071 -0.332452 -0.328148 -0.286720 -0.211078 -0.156977 -0.143757 -0.135935 -0.121871 -0.082185 -0.048535 -0.044388 -0.034214 -0.023509 -0.013991 -0.010500 -0.005688 -0.001556 0.001361 0.002516 0.008275 0.014895 0.019263 0.024711 0.029257 0.032491 0.034654 0.039125 0.044877 0.045392 0.048206 0.051687 0.056792 0.060787 0.063269 0.065976 0.070649 0.076056 0.078860 0.082392 0.084877 0.086599 0.090238 0.093225 0.095989 0.100543 0.103822 0.107411 0.114545 0.115202 0.117336 0.122010 0.124700 0.129114 0.134239 0.136202 0.139054 0.143013 0.148656 0.150537 0.156827 0.162941 0.171795 0.173105 0.175378 0.180132 0.183772 0.191722 0.199781 0.201731 0.205131 0.208473 0.209778 0.212863 0.220218 0.225807 0.229096 0.232057 0.236552 0.239857 0.244004 0.247203 0.248001 0.249990 0.255922 0.256687 0.260491 0.265200 0.269731 0.271868 0.278166 0.280966 0.287151 0.293800 0.296722 0.302950 0.305963 0.322947 0.323020 0.326108 0.331794 0.338371 0.342881 0.347214 0.352226 0.354554 0.355014 0.367803 0.383404 0.390871 0.395916 0.408182 0.412735 0.418788 0.429304 0.432463 0.444385 0.448721 0.453365 0.456515 0.475892 0.484834 0.497166 0.510859 0.522363 0.531480 0.546252 0.556005 0.556902 0.567972 0.584009 0.587949 0.628596 0.645641 0.652736 0.655671 0.692381 0.725158 0.731703 0.746261 0.757414 0.781262 0.788654 0.799577 0.811576 0.822893 0.832975 0.854304 0.863391 0.867017 0.881440 0.898911 0.902090 0.910699 0.918909 0.928639 0.935677 0.937764 0.945900 0.949689 0.951465 0.960156 0.963545 0.977631 0.993842 1.003481 1.009567 1.015072 1.026461 1.030175 1.033831 1.041370 1.049681 1.054781 1.065894 1.077679 1.081915 1.087656 1.095071 1.104107 1.118727 1.126309 1.156232 1.175048 1.199319 1.201492 1.212536 1.222892 1.246571 1.279965 1.306741 1.341583 1.359299 1.407524 1.423118 1.443215 4.982854 5.010646 5.158297 7.393922 22.188369 22.262350 22.399969 22.414560 22.423425 22.423941 22.450497 22.469015 22.475710 22.485150 22.502217 22.534001 22.554494 22.573605 22.578468 22.592209 22.609963 22.616185 22.621379 22.630486 22.670888 31.361471 31.430174 191.668157 121.095598 22.045600 22.047068 15.954711 15.956020 15.956784 15.954092 15.956461 15.953955 15.954262 15.957351 15.957373 15.954212 15.955300 15.954021 15.954090 15.956523 15.958235 15.958275 15.958221 15.958223 15.958242 15.958903 15.957665 18.392029 17.453649 17.460031 17.470360 1.864596 1.848285 1.816249 1.589952 1.644843 1.378751 1.630245 1.565353 1.481797 1.660607 1.473888 1.523888 1.513274 1.554373 1.538644 1.514261 1.486637 1.549850 1.556308 1.470950 1.353174 1.268036 1.404147 1.351235 1.201712 1.130145 1.423318 1.357031 1.026972 1.134108 1.222552 1.341137 1.181219 1.295927 1.114089 1.187208 1.154314 1.066739 1.298212 1.196347 1.002753 1.248942 1.376014 1.469951 1.074883 1.172099 1.203147 1.181777 1.387662 1.092450 1.334739 1.271500 1.197200 1.157632 1.297174 1.509417 1.221309 1.314240 1.202838 1.137522 1.149953 1.203711 1.339680 1.028248 1.397743 1.604783 1.828897 1.464858 1.816769 1.876639 1.821663 2.380580 1.188440 1.720606 1.511540 1.213198 1.129623 1.610078 1.117400 1.294541 1.261091 1.132451 1.135998 1.377443 1.112925 1.287768 1.284212 1.133692 1.181535 1.292655 0.840025 1.078772 1.259685 1.173067 1.222270 1.135864 1.361711 1.255726 1.218440 1.160623 1.146097 1.358851 1.203885 1.407642 1.319539 1.090317 1.128585 1.115301 1.417589 1.303455 1.432047 1.431274 1.226433 1.272422 1.289187 0.999179 1.428614 1.222986 1.318590 1.461034 1.563543 1.288379 1.608790 1.401096 1.581388 1.830047 1.459634 1.483832 1.565211 1.625583 1.975795 1.235364 1.988927 1.386376 1.722782 1.625027 1.672558 1.301065 1.342141 1.340913 1.449263 1.898465 1.430791 1.589770 1.858209 1.345790 1.286893 1.597939 1.599147 1.825462 1.462920 2.129327 2.039759 1.944836 1.703029 1.570729 1.713470 1.712359 1.767143 2.176230 1.957336 2.217232 2.286413 1.777502 2.350520 1.961839 1.732140 1.954516 2.195011 1.910627 2.199216 2.197271 2.157396 2.141174 2.075077 2.288441 2.086918 2.486717 2.359913 2.254045 2.179357 2.156582 2.238005 2.866580 2.148018 2.484108 2.040666 2.099502 2.340780 1.963228 2.013841 2.080953 2.062606 1.940664 2.090011 2.296794 1.989805 2.338349 2.515395 2.601749 3.010862 2.759068 2.886254 2.885381 2.852957 2.929079 2.930095 2.908823 2.939386 2.912563 2.907150 2.963009 2.987026 2.790995 3.011214 2.884015 2.817168 2.889678 3.050164 2.897854 2.744078 2.738366 2.718685 2.598599 2.844949 2.804070 2.740483 2.627645 2.819239 2.723116 2.594424 2.667319 2.576795 2.691644 2.777193 2.942522 2.642850 2.667880 2.728114 2.777471 2.655787 2.817018 2.867189 2.676238 2.700086 2.706620 2.707206 2.716269 2.706303 2.847512 2.731507 2.911520 2.747181 3.291809 2.927404 3.575108 2.811958 3.979613 13.832377 13.885318 13.860498 29.840659 57.409132 57.407863 57.410406 57.399639 57.391686 57.412337 57.405102 57.394327 57.416740 57.398755 57.395886 57.410954 57.399336 57.395328 57.396451 57.385092 57.378899 57.391595 57.371586 57.401175 57.381573 80.070459 80.069241 495.398433 1.319989979405D+03 PT24645.300S 2017-12-11T21:29:05.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74111 1.22723 0.97939 1.00517 1.09963 0.90119 1.78986 1.79809 1.80644 0.21151 0.20990 0.20908 0.59774 0.70778 0.80722 0.27610 0.50356 0.81012 1.15925 0.83097 0.83019 0.72300 0.98633 0.97117 1.10414 0.13698 0.04601 0.39220 1.15913 0.83114 0.81572 0.70903 0.97366 0.99517 1.10941 0.10053 0.13384 0.31130 1.17431 0.81423 0.72277 0.64216 0.84458 0.90389 0.90373 0.07206 0.16244 0.16769 1.17432 0.81423 0.72548 0.63122 0.87806 0.91701 0.85131 0.08648 0.17953 0.10985 1.17430 0.81424 0.72238 0.62992 0.91026 0.85928 0.88468 0.17932 0.06735 0.14985 1.17424 0.81413 0.72113 0.68804 0.82845 0.94178 0.91255 0.07178 0.24286 0.12416 1.17431 0.81423 0.72434 0.61413 0.89413 0.85963 0.89805 0.17982 0.05135 0.16833 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74111 1.22723 0.97939 1.00519 1.09942 0.90298 1.78985 1.79833 1.80617 0.21151 0.20988 0.20908 0.59748 0.71059 0.80436 0.27774 0.51498 0.79891 1.15924 0.83097 0.83058 0.71860 0.98798 0.98240 1.09557 0.13976 0.05479 0.37668 1.15913 0.83114 0.81563 0.70928 0.96438 0.97307 1.14043 0.08737 0.09817 0.36096 1.17431 0.81422 0.72251 0.64261 0.84217 0.91073 0.89918 0.06639 0.18362 0.16197 1.17432 0.81424 0.72463 0.63395 0.88365 0.91084 0.85444 0.09740 0.16543 0.10885 1.17430 0.81425 0.72220 0.63095 0.90577 0.86476 0.88436 0.16917 0.08350 0.14277 1.17424 0.81413 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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 S N N 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 H H H H H H H 0.315795 -0.176563 -0.139568 -0.417709 -0.367728 -0.392027 -0.506510 -0.377042 -0.243477 -0.344973 0.455668 -0.204317 -0.354745 0.463820 -0.773462 -0.642185 -0.688446 -0.320532 -0.362300 0.420479 -0.365863 -0.340129 -0.639043 -0.639290 0.223275 0.205533 0.215326 0.219063 0.198869 0.214268 0.221974 0.257064 0.202683 0.179808 0.195570 0.185029 0.185995 0.199051 0.260871 0.259836 0.257090 0.268743 0.285206 0.261795 0.208828 0.221017 0.215394 0.246994 0.244556 0.259117 0.260563 0.251301 0.252703 0.239859 0.251094 0.250764 0.240911 1.00000 -3.69201113e+00 -1.79012826e+00 1.45325514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3842 -4.5501 0.3694 10.4356 -45.5968 -108.0507 -152.6955 -16.3609 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0.000005844 0.000006028 0.000000666 0.000008395 -0.000004108 0.000006478 0.000007470 -0.000002813 -0.000000913 0.000002600 -0.000002212 -0.000005305 -0.000005853 0.000000769 -0.000004670 -0.000006630 -0.000001046 -0.000003208 -0.000003379 -0.000001336 -0.000002411 -0.000001650 0.000003088 -0.000001166 -0.000000533 0.000000177 0.000001976 0.000004626 0.000000134 0.000003101 0.000001892 -0.000000177 -0.000000078 -0.000001736 -0.000000289 -0.000000770 -0.000001792 0.000001335 0.000002155 0.000003748 0.000000262 0.000003221 0.000003327 0.000002988 0.000000759 0.000004488 0.000000703 0.000002819 0.000002579 312.3030999999998 AuxInfo=1/0/N:17,15,23,24,16,13,10,8,6,4,5,7,18,19,21,22,11,14,20,9,12,3,2,1/E:(3,4)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57SNNCCCCCC3CC3C3CC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s9;s1s2;s10;s12;s11;s2;s13;s14;s14;s3;s18s20;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000210227 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H33N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.3030999999998 1 1 AuxInfo=1/0/N:17,15,23,24,16,13,10,8,6,4,5,7,18,19,21,22,11,14,20,9,12,3,2,1/E:(3,4)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57SNNCCCCCC3CC3C3CC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s9;s1s2;s10;s12;s11;s2;s13;s14;s14;s3;s18s20;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7789.inp" -scrdir="/scratch/" chk=000210227-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 000210227 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 32 14 14 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 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000053 0.070550 0.022949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.260568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.4028996338 314 720 314 94 94 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 57 57 57 1.00e+00 60 F C21H33N2S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:17,15,23,24,16,13,10,8,6,4,5,7,18,19,21,22,11,14,20,9,12,3,2,1/E:(3,4)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57SNNCCCCCC3CC3C3CC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s2s9;s1s2;s10;s12;s11;s2;s13;s14;s14;s3;s18s20;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2913455 0.0763080 0.0629810 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= 23005 NPrTT= 113177 LenC2= 17310 LenP2D= 50831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.24D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 285 285 285 285 285 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1325.50462928802 -1325.54422961786 -0.039600329845 -1325.53957820496 0.004651412901 -1324.54722305970 0.992355145268 -1325.95003222712 -1.402809167425 -1325.99670589414 -0.046673667019 -1326.02806153568 -0.031355641541 -1326.03071191394 -0.002650378256 -1326.03095317839 -0.000241264451 -1326.03105685284 -0.000103674454 -1326.03107291878 -0.000016065934 -1326.03120215567 -0.000129236897 -1326.03120425328 -0.000002097604 -1326.03120419643 0.000000056851 -1326.03120924133 -0.000005044904 -1326.03121016583 -0.000000924497 -1326.03121021792 -0.000000052089 -1326.03121021922 -0.000000001300 -1326.03121021930 -0.000000000081 -1326.03121021928 0.000000000017 -1326.03121022 20 1.319990798911e+03 -7.273701939625e+03 2.529277030860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 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= 610000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.80D+03 3.82D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 5.89D+02 3.10D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.15D+00 1.53D-01. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 6.18D-04 2.11D-03. 78 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.90D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.96D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.72D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 770 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.474 -84.864 305.844 -11.232 6.448 166.517 878.552 -219.273 587.506 -32.936 27.985 280.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8824.500S 2017-12-11T22:06:08.000+01:00 -88.25496 -14.21331 -14.14886 -10.11952 -10.08660 -10.07036 -10.06982 -10.06625 -10.04424 -10.03329 -10.03229 -10.03168 -10.03010 -10.02469 -10.01989 -10.01885 -10.01810 -9.98995 -9.97190 -9.96142 -9.95573 -9.94678 -9.94449 -9.93022 -7.85656 -5.87854 -5.87365 -5.86792 -1.05920 -0.98812 -0.90431 -0.89859 -0.86022 -0.82199 -0.80700 -0.80170 -0.79134 -0.77896 -0.76689 -0.76016 -0.74992 -0.72388 -0.70973 -0.68298 -0.66797 -0.65864 -0.64512 -0.62199 -0.61865 -0.60109 -0.58042 -0.57477 -0.57186 -0.56337 -0.55564 -0.55017 -0.52466 -0.52221 -0.51757 -0.51459 -0.50671 -0.49966 -0.49690 -0.49276 -0.48779 -0.47758 -0.47632 -0.47309 -0.46883 -0.46620 -0.46031 -0.45296 -0.45174 -0.44592 -0.44430 -0.44099 -0.43891 -0.42454 -0.41478 -0.41148 -0.40768 -0.38938 -0.38601 -0.38436 -0.37779 -0.36881 -0.35672 -0.34825 -0.34709 -0.34096 -0.33707 -0.33245 -0.32815 -0.28672 -0.21107 -0.15697 -0.14375 -0.13592 -0.12187 -0.08218 -0.04853 -0.04438 -0.03421 -0.02350 -0.01399 -0.01050 -0.00569 -0.00156 0.00136 0.00251 0.00828 0.01489 0.01927 0.02471 0.02926 0.03249 0.03466 0.03912 0.04491 0.04540 0.04821 0.05168 0.05680 0.06078 0.06327 0.06598 0.07065 0.07606 0.07886 0.08239 0.08488 0.08660 0.09024 0.09323 0.09600 0.10055 0.10383 0.10743 0.11457 0.11520 0.11734 0.12201 0.12471 0.12912 0.13425 0.13620 0.13906 0.14303 0.14866 0.15053 0.15683 0.16295 0.17180 0.17311 0.17538 0.18013 0.18376 0.19172 0.19979 0.20173 0.20513 0.20849 0.20978 0.21286 0.22023 0.22581 0.22910 0.23209 0.23656 0.23984 0.24401 0.24717 0.24801 0.24999 0.25594 0.25669 0.26051 0.26520 0.26974 0.27186 0.27817 0.28097 0.28716 0.29381 0.29673 0.30296 0.30596 0.32294 0.32303 0.32612 0.33180 0.33839 0.34289 0.34724 0.35225 0.35456 0.35504 0.36785 0.38342 0.39088 0.39592 0.40819 0.41274 0.41880 0.42932 0.43248 0.44440 0.44874 0.45339 0.45653 0.47591 0.48485 0.49718 0.51087 0.52237 0.53146 0.54629 0.55598 0.55693 0.56798 0.58400 0.58792 0.62864 0.64565 0.65273 0.65568 0.69239 0.72515 0.73170 0.74623 0.75741 0.78127 0.78865 0.79959 0.81158 0.82290 0.83299 0.85431 0.86340 0.86702 0.88145 0.89889 0.90209 0.91069 0.91887 0.92866 0.93568 0.93777 0.94589 0.94971 0.95146 0.96017 0.96354 0.97760 0.99385 1.00349 1.00956 1.01508 1.02646 1.03018 1.03383 1.04138 1.04970 1.05482 1.06590 1.07769 1.08192 1.08768 1.09508 1.10412 1.11875 1.12632 1.15625 1.17505 1.19933 1.20148 1.21253 1.22288 1.24656 1.27997 1.30675 1.34158 1.35931 1.40753 1.42314 1.44323 4.98283 5.01065 5.15829 7.39392 22.18838 22.26236 22.39998 22.41457 22.42343 22.42395 22.45050 22.46902 22.47572 22.48516 22.50221 22.53401 22.55450 22.57361 22.57848 22.59222 22.60997 22.61620 22.62138 22.63049 22.67089 31.36149 31.43019 191.66817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S N N 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 H H H H H H H 0.315838 -0.176482 -0.139516 -0.417888 -0.367849 -0.391551 -0.506248 -0.377093 -0.243557 -0.344844 0.455776 -0.204429 -0.354741 0.463838 -0.773571 -0.642315 -0.688336 -0.320469 -0.362363 0.420597 -0.365904 -0.340063 -0.639079 -0.639276 0.223280 0.205560 0.215342 0.219078 0.198728 0.214177 0.221898 0.257006 0.202641 0.179784 0.195522 0.184978 0.185972 0.199028 0.260891 0.259866 0.257117 0.268768 0.285231 0.261805 0.208791 0.220986 0.215359 0.246942 0.244592 0.259103 0.260496 0.251305 0.252691 0.239862 0.251062 0.250756 0.240906 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N C C C C C C C C C C C C C C C C C C C C C 0.315838 -0.176482 -0.139516 0.010952 0.066571 0.021354 -0.027344 0.005332 -0.243557 0.035657 0.455776 -0.204429 0.030259 0.463838 0.004304 0.173490 -0.043201 -0.073527 -0.117771 0.420597 -0.106801 -0.079567 0.104779 0.103448 1.00000 -3.97001399e+00 -1.53953582e+00 -3.71272491e-01 4.60474369e+02 -8.48637075e+01 3.05843791e+02 -1.12319901e+01 6.44825743e+00 1.66516912e+02 -34.5573 -8.1923 -5.0519 -0.0007 0.0006 0.0010 0.9766 4.7925 11.8955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.5546 3.7405 11.5651 28.5021 29.6335 45.9059 64.3228 67.6838 77.7006 80.9184 109.8663 120.1352 125.6364 138.6130 153.2102 170.1692 178.0663 178.9412 184.6543 207.8449 213.8546 215.2088 229.9158 243.1489 260.1384 285.5921 295.4994 311.7838 342.3351 353.1454 366.9453 395.0310 403.5663 419.9469 427.5443 469.7339 479.4701 495.0715 517.4366 521.9165 554.1896 562.8211 601.4201 627.5404 632.6176 661.0678 709.4936 722.9334 731.5347 735.8648 753.3846 798.6494 807.0070 830.0023 845.0174 855.8231 866.5925 900.0247 927.3665 935.9498 947.8100 959.4057 965.3533 967.3257 983.6763 997.0004 1008.3881 1035.6784 1042.6012 1051.5675 1052.0472 1064.9084 1081.4932 1095.1152 1104.6313 1109.6305 1114.9337 1115.2850 1116.5174 1123.2701 1147.8582 1166.6048 1170.8796 1195.1612 1204.7914 1223.6693 1233.7698 1241.2152 1246.5060 1265.7851 1272.2122 1285.5385 1287.9513 1291.3862 1297.7313 1308.3404 1312.6170 1329.2911 1338.7591 1350.9564 1351.3117 1359.7541 1368.8376 1384.0543 1392.6377 1409.1158 1427.9614 1433.0540 1450.2031 1452.9524 1460.6385 1462.1496 1464.2767 1465.4512 1468.7719 1468.9756 1469.4155 1472.8029 1474.1672 1476.0484 1476.5885 1481.4161 1484.5996 1487.0640 1487.6273 1490.1354 1494.4755 1507.5162 1524.8940 1550.1877 1617.4114 1634.0495 2945.6955 2954.4319 2959.5205 2965.8229 2970.4651 2971.5516 2975.5967 2976.9852 2980.7137 2987.1781 2988.9003 2990.0115 3001.1565 3015.0269 3017.8582 3026.9952 3032.4550 3038.5703 3049.5748 3052.8117 3055.3773 3069.3262 3070.8000 3076.3075 3115.2185 3119.6442 3121.4312 3131.8182 3133.6472 3140.5365 3155.0237 3181.0058 3184.1615 1.6177 3.8342 4.0241 3.6652 3.9524 3.2354 3.6533 3.7413 2.8098 2.1094 2.3894 2.0294 2.8956 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