Gaussian 09 GINC-KIMIK2025 CBGUSER 000267016 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.22769999999974 0 1 AuxInfo=1/0/N:15,16,13,14,19,20,23,24,25,11,12,21,22,17,18,26,27,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1,25.1/rA:55OOO1O1N2N2NNCCCCCCCCC3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s11;s12;s9;s10;s5s9;s6s10;s13;s14;s1s19;s2s20;;s23;s23;s3s7s24;s4s8s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26324.inp" -scrdir="/scratch/" chk=000267016.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 23 23 23 23 24 24 24 25 25 25 9 21 10 22 26 27 7 17 8 18 26 54 27 55 11 15 17 12 16 18 13 28 29 14 30 31 19 32 33 20 34 35 36 37 38 39 40 41 42 43 21 44 22 45 46 47 24 25 48 49 26 50 51 27 52 53 1.4579 1.3818 1.4579 1.3818 1.2056 1.2056 1.3714 1.2979 1.3713 1.2979 1.4319 1.0306 1.4319 1.0306 1.5398 1.5295 1.5279 1.5398 1.5296 1.5279 1.5364 1.1089 1.1031 1.5364 1.1031 1.1089 1.4973 1.108 1.1106 1.4973 1.108 1.1107 1.0978 1.0992 1.1004 1.1004 1.0978 1.0992 1.0983 1.0983 1.3385 1.0841 1.3385 1.0841 1.0851 1.0851 1.5342 1.5342 1.1114 1.1114 1.5191 1.1129 1.1096 1.5191 1.1129 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 8 5 5 26 6 6 27 1 1 1 11 11 15 2 2 2 12 12 16 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 19 19 32 12 12 12 20 20 34 9 9 9 36 36 37 10 10 10 39 39 40 5 5 9 6 6 10 13 13 21 14 14 22 1 1 19 2 2 20 24 24 24 25 25 48 23 23 23 26 26 50 23 23 23 27 27 52 3 3 7 4 4 8 1 2 5 6 7 7 7 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 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 25 25 25 25 25 25 26 26 26 27 27 27 21 22 17 18 26 54 54 27 55 55 11 15 17 15 17 17 12 16 18 16 18 18 13 28 29 28 29 29 14 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 9 42 42 10 43 43 21 44 44 22 45 45 19 46 46 20 47 47 25 48 49 48 49 49 26 50 51 50 51 51 27 52 53 52 53 53 7 24 24 8 25 25 117.4685 117.4752 118.8583 118.8549 118.8082 121.3207 119.813 118.8098 121.3192 119.8101 110.5738 101.8368 110.95 113.2065 110.1283 109.9088 110.5862 101.8319 110.9449 113.2006 110.1318 109.9079 110.7741 108.8695 110.831 109.1832 110.8212 106.2273 110.7792 110.8253 108.8719 110.8183 109.1824 106.2291 111.0536 109.6892 110.2898 110.3084 109.1836 106.2012 111.0535 109.6902 110.2888 110.3118 109.1794 106.2022 111.0183 110.2645 112.4111 106.0927 108.2223 108.5951 112.4123 111.016 110.2665 108.2221 108.5955 106.0915 119.7276 126.9871 113.2815 119.7264 126.9848 113.285 121.5356 116.6019 121.8507 121.5342 116.603 121.8507 124.5966 106.7601 128.6238 124.5991 106.7578 128.6235 113.6681 109.5117 108.6838 108.682 109.5126 106.5404 110.717 109.5096 109.802 108.0588 113.5171 105.0179 110.7159 109.511 109.8031 108.057 113.5176 105.0179 123.4295 124.5458 112.0209 123.4341 124.5429 112.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 21 21 21 9 9 22 22 22 10 10 17 17 7 7 18 18 8 8 5 5 54 54 6 6 55 55 1 1 1 15 15 15 17 17 17 1 1 1 11 11 11 17 17 17 1 1 11 11 15 15 2 2 2 16 16 16 18 18 18 2 2 2 12 12 12 18 18 18 2 2 12 12 16 16 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 32 32 33 33 12 12 34 34 35 35 13 13 44 44 14 14 45 45 25 25 25 48 48 48 49 49 49 24 24 24 48 48 48 49 49 49 23 23 50 50 51 51 23 23 52 52 53 53 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 21 21 10 10 10 22 22 7 7 17 17 8 8 18 18 26 26 26 26 27 27 27 27 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 15 17 19 46 12 16 18 20 47 26 54 9 42 27 55 10 43 3 24 3 24 4 25 4 25 13 28 29 13 28 29 13 28 29 36 37 38 36 37 38 36 37 38 5 42 5 42 5 42 14 30 31 14 30 31 14 30 31 39 40 41 39 40 41 39 40 41 6 43 6 43 6 43 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 21 44 21 44 21 44 22 45 22 45 22 45 1 46 1 46 2 47 2 47 26 50 51 26 50 51 26 50 51 27 52 53 27 52 53 27 52 53 3 7 3 7 3 7 4 8 4 8 4 8 39.8595 160.4369 -82.6401 -13.1112 168.3785 39.8096 160.3832 -82.6997 -13.0821 168.407 179.1148 1.8935 -179.9649 0.7869 179.0528 1.8982 -179.9727 0.7821 4.4659 -174.8546 -178.2699 2.4096 4.4909 -174.8331 -178.3106 2.3654 -55.8015 64.2681 -179.2435 -169.3369 -49.2673 67.2211 67.1769 -172.7535 -56.2651 -68.7173 48.5669 169.8956 50.0015 167.2857 -71.3855 173.6083 -69.1075 52.2213 8.855 -171.7987 -113.9027 65.4435 120.7105 -59.9432 -55.7695 -179.2074 64.3038 -169.303 67.259 -49.2297 67.2135 -56.2245 -172.7132 169.8932 -68.7208 48.5617 -71.379 50.007 167.2895 52.2275 173.6135 -69.104 9.1252 -171.5312 -113.6473 65.6963 120.9717 -59.6847 44.6805 166.8711 -76.4983 -75.2016 46.9891 163.6197 168.1281 -69.6812 46.9494 44.6863 166.8818 -76.4863 168.1283 -69.6762 46.9556 -75.2014 46.9942 163.626 -18.7356 162.4948 -140.5657 40.6647 103.0908 -75.6788 -18.7659 162.4762 -140.5995 40.6426 103.0562 -75.7017 1.8335 -179.9924 -179.4616 -1.2876 1.8482 -179.977 -179.4592 -1.2844 -53.9789 -173.0315 72.1495 67.7804 -51.2722 -166.0912 -176.2007 64.7467 -50.0723 -53.9575 -173.008 72.1715 -176.1767 64.7728 -50.0477 67.8049 -51.2456 -166.066 -58.7379 120.5736 61.1873 -119.5012 177.2352 -3.4533 -58.9369 120.3782 60.9882 -119.6967 177.0352 -3.6497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 20248 LenP2D= 61112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.94D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00290 0.00326 0.00348 0.00375 0.00480 0.00496 0.00542 0.00572 0.00599 0.00866 0.00931 0.01280 0.01362 0.01430 0.01497 0.01506 0.01529 0.01671 0.01822 0.01907 0.01936 0.02470 0.02619 0.02641 0.02700 0.03188 0.03415 0.03571 0.03644 0.03777 0.03827 0.03877 0.03980 0.04093 0.04211 0.04872 0.04898 0.04950 0.05036 0.05230 0.05417 0.05485 0.05585 0.05599 0.05689 0.05696 0.05753 0.05848 0.05985 0.06021 0.07988 0.08036 0.08348 0.08496 0.08504 0.09017 0.09064 0.09089 0.09278 0.09389 0.09457 0.09852 0.11362 0.11491 0.12643 0.12850 0.13379 0.14333 0.14925 0.15048 0.15748 0.15963 0.15991 0.15997 0.16000 0.16001 0.16004 0.16011 0.16013 0.16019 0.16067 0.16146 0.16282 0.17147 0.17784 0.19650 0.19971 0.21427 0.21783 0.21990 0.22031 0.22192 0.22286 0.22778 0.23093 0.24828 0.24986 0.25035 0.25234 0.26536 0.27014 0.27440 0.28114 0.28287 0.28798 0.29342 0.29478 0.29567 0.29627 0.29941 0.30460 0.30591 0.31866 0.32103 0.32223 0.32294 0.32462 0.32483 0.32502 0.32537 0.32611 0.32683 0.32727 0.32793 0.32817 0.32927 0.33089 0.33346 0.33405 0.33645 0.33767 0.33772 0.33868 0.33927 0.34052 0.34081 0.34181 0.35384 0.35414 0.35509 0.35686 0.36348 0.38036 0.40563 0.40794 0.42691 0.42718 0.47064 0.47166 0.48910 0.50722 0.55171 0.56298 0.58752 0.67787 0.71564 0.87327 1.02057 RFO step: Lambda=-5.36011064D-08. 1 2 3 0.00142658 0.00000122 0.00000000 0.00000045 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.80261 2.66021 2.80264 2.66020 2.37878 2.37880 2.62761 2.46643 2.62749 2.46636 2.65887 1.95047 2.65881 1.95047 2.94420 2.91159 2.88527 2.94371 2.91167 2.88531 2.92375 2.09069 2.09103 2.92392 2.09104 2.09060 2.86421 2.09202 2.09915 2.86437 2.09204 2.09925 2.08544 2.08441 2.08801 2.08801 2.08547 2.08437 2.10237 2.10242 2.56553 2.06802 2.56569 2.06805 2.06502 2.06502 2.92922 2.92852 2.08707 2.08703 2.89835 2.09281 2.08955 2.89859 2.09304 2.08985 2.02605 2.02510 2.04270 2.04292 2.11821 2.10187 2.06224 2.11813 2.10189 2.06234 1.92176 1.82765 1.93285 1.95144 1.91476 1.91414 1.92137 1.82756 1.93286 1.95195 1.91465 1.91422 1.94308 1.87440 1.91095 1.91585 1.93953 1.87775 1.94260 1.91129 1.87449 1.93950 1.91599 1.87771 1.92101 1.91160 1.92315 1.92761 1.92637 1.85307 1.92108 1.91175 1.92309 1.92743 1.92658 1.85287 1.91534 1.91671 1.93838 1.89437 1.89837 1.90000 1.93830 1.91557 1.91630 1.89840 1.90008 1.89453 2.13888 2.15360 1.99071 2.13877 2.15370 1.99072 2.12348 2.09125 2.06842 2.12371 2.09104 2.06840 2.18659 1.92038 2.17618 2.18638 1.92060 2.17618 1.98662 1.91306 1.88164 1.88170 1.91325 1.88533 1.96108 1.89941 1.90602 1.88140 1.94081 1.87246 1.96202 1.89973 1.90633 1.88166 1.93992 1.87144 2.15972 2.15418 1.96926 2.15943 2.15477 1.96897 0.69725 2.79768 -1.42353 -0.19970 2.95014 0.70145 2.80223 -1.41893 -0.20245 2.94751 -3.13350 0.05355 -3.13544 0.00576 -3.13527 0.05059 -3.13338 0.00523 -0.01770 3.13132 3.07944 -0.05473 -0.01960 3.12823 3.07870 -0.05666 -1.01518 1.08253 3.11646 -3.03922 -0.94151 1.09242 1.11636 -3.06912 -1.03519 -1.11244 0.96863 3.07116 0.96812 3.04919 -1.13147 3.09609 -1.10603 0.99650 0.04749 -3.09374 -2.07742 1.06454 2.05602 -1.08521 -1.01750 3.11426 1.08014 -3.04151 1.09025 -0.94386 1.11370 -1.03772 -3.07184 3.06935 -1.11411 0.96704 -1.13353 0.96620 3.04735 0.99470 3.09443 -1.10761 0.02977 -3.10910 -2.09457 1.04975 2.03824 -1.10062 0.80182 2.92427 -1.32663 -1.27123 0.85121 2.88351 2.93696 -1.22378 0.80851 0.80065 2.92302 -1.32807 2.93587 -1.22494 0.80715 -1.27230 0.85007 2.88216 -0.30825 2.84258 -2.42114 0.72970 1.81829 -1.31407 -0.30562 2.84440 -2.41861 0.73140 1.82104 -1.31213 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0.00000 0.00001 0.00007 0.00003 0.00009 -0.00008 -0.00013 0.00000 -0.00002 -0.00001 -0.00006 0.00007 0.00002 -0.00001 0.00005 -0.00004 0.00005 -0.00003 -0.00002 0.00041 0.00040 0.00041 -0.00037 -0.00036 -0.00010 -0.00019 -0.00020 -0.00003 -0.00004 -0.00006 -0.00017 0.00038 -0.00025 0.00019 0.00004 -0.00062 -0.00018 -0.00002 -0.00017 0.00009 -0.00007 -0.00002 -0.00005 0.00013 0.00009 -0.00012 -0.00017 -0.00018 -0.00006 -0.00011 -0.00012 -0.00009 -0.00014 -0.00015 0.00000 -0.00003 -0.00002 -0.00006 -0.00009 -0.00007 -0.00004 -0.00006 -0.00005 -0.00120 -0.00062 -0.00118 -0.00060 -0.00122 -0.00064 0.00016 0.00012 0.00014 0.00023 0.00019 0.00021 0.00027 0.00023 0.00025 0.00014 0.00014 0.00010 0.00009 0.00009 0.00005 0.00010 0.00010 0.00005 0.00068 0.00028 0.00060 0.00020 0.00066 0.00026 -0.00024 -0.00028 -0.00030 -0.00018 -0.00023 -0.00024 -0.00015 -0.00020 -0.00021 -0.00010 -0.00010 -0.00011 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 0.00031 0.00037 0.00035 0.00042 0.00040 0.00046 -0.00001 0.00013 0.00002 0.00016 0.00004 0.00018 -0.00002 -0.00002 -0.00008 -0.00009 0.00007 0.00008 -0.00007 -0.00006 0.00031 0.00014 0.00024 0.00023 0.00007 0.00016 0.00023 0.00006 0.00016 -0.00023 -0.00013 -0.00014 -0.00013 -0.00004 -0.00005 -0.00014 -0.00005 -0.00005 0.00162 0.00177 0.00177 0.00193 0.00163 0.00179 -0.00143 -0.00139 -0.00150 -0.00146 -0.00147 -0.00143 2.80260 2.66020 2.80262 2.66019 2.37873 2.37875 2.62758 2.46643 2.62748 2.46637 2.65892 1.95046 2.65883 1.95047 2.94417 2.91158 2.88528 2.94378 2.91163 2.88528 2.92376 2.09069 2.09102 2.92392 2.09103 2.09061 2.86420 2.09203 2.09915 2.86434 2.09205 2.09925 2.08545 2.08439 2.08801 2.08801 2.08546 2.08436 2.10236 2.10241 2.56553 2.06802 2.56567 2.06805 2.06501 2.06501 2.92916 2.92858 2.08707 2.08704 2.89838 2.09283 2.08958 2.89857 2.09303 2.08984 2.02598 2.02515 2.04276 2.04290 2.11818 2.10189 2.06226 2.11814 2.10190 2.06234 1.92172 1.82761 1.93290 1.95146 1.91476 1.91414 1.92137 1.82753 1.93292 1.95189 1.91470 1.91419 1.94308 1.87437 1.91100 1.91583 1.93954 1.87773 1.94265 1.91129 1.87445 1.93951 1.91597 1.87771 1.92104 1.91156 1.92321 1.92758 1.92637 1.85305 1.92110 1.91172 1.92313 1.92743 1.92656 1.85286 1.91533 1.91671 1.93840 1.89435 1.89837 1.90000 1.93834 1.91552 1.91636 1.89840 1.90007 1.89448 2.13886 2.15362 1.99070 2.13877 2.15370 1.99071 2.12353 2.09121 2.06841 2.12373 2.09103 2.06839 2.18656 1.92041 2.17618 2.18637 1.92060 2.17618 1.98660 1.91301 1.88170 1.88168 1.91329 1.88533 1.96109 1.89948 1.90605 1.88149 1.94073 1.87233 1.96202 1.89971 1.90632 1.88160 1.93999 1.87146 2.15971 2.15423 1.96923 2.15947 2.15474 1.96895 0.69767 2.79808 -1.42313 -0.20006 2.94978 0.70136 2.80205 -1.41914 -0.20248 2.94747 -3.13356 0.05338 -3.13506 0.00551 -3.13508 0.05063 -3.13400 0.00505 -0.01772 3.13115 3.07952 -0.05480 -0.01961 3.12818 3.07883 -0.05657 -1.01530 1.08236 3.11628 -3.03928 -0.94163 1.09230 1.11627 -3.06927 -1.03534 -1.11245 0.96859 3.07114 0.96806 3.04910 -1.13154 3.09605 -1.10609 0.99645 0.04629 -3.09437 -2.07860 1.06393 2.05480 -1.08586 -1.01734 3.11438 1.08028 -3.04127 1.09045 -0.94365 1.11397 -1.03750 -3.07159 3.06949 -1.11397 0.96714 -1.13344 0.96629 3.04739 0.99480 3.09452 -1.10756 0.03044 -3.10882 -2.09397 1.04996 2.03890 -1.10036 0.80159 2.92399 -1.32692 -1.27141 0.85099 2.88326 2.93681 -1.22398 0.80830 0.80055 2.92292 -1.32818 2.93581 -1.22501 0.80708 -1.27236 0.85000 2.88209 -0.30794 2.84295 -2.42078 0.73011 1.81868 -1.31361 -0.30562 2.84454 -2.41860 0.73156 1.82108 -1.31195 -0.00908 3.12309 3.12333 -0.02769 -0.00979 3.12225 3.12334 -0.02780 -0.85798 -2.94039 1.30400 1.25064 -0.83177 -2.87057 -2.98441 1.21636 -0.82244 -0.86137 -2.94465 1.30050 -2.98743 1.21248 -0.82556 1.24748 -0.83580 -2.87384 -0.71073 2.42362 1.38216 -1.76668 -2.85328 0.28106 -0.69240 2.44302 1.40141 -1.74636 -2.83543 0.29998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.005928 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.107345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 23 23 23 23 24 24 24 25 25 25 9 21 10 22 26 27 7 17 8 18 26 54 27 55 11 15 17 12 16 18 13 28 29 14 30 31 19 32 33 20 34 35 36 37 38 39 40 41 42 43 21 44 22 45 46 47 24 25 48 49 26 50 51 27 52 53 1.4831 1.4077 1.4831 1.4077 1.2588 1.2588 1.3905 1.3052 1.3904 1.3051 1.407 1.0321 1.407 1.0321 1.558 1.5407 1.5268 1.5577 1.5408 1.5268 1.5472 1.1063 1.1065 1.5473 1.1065 1.1063 1.5157 1.107 1.1108 1.5158 1.1071 1.1109 1.1036 1.103 1.1049 1.1049 1.1036 1.103 1.1125 1.1126 1.3576 1.0943 1.3577 1.0944 1.0928 1.0928 1.5501 1.5497 1.1044 1.1044 1.5337 1.1075 1.1057 1.5339 1.1076 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 8 5 5 26 6 6 27 1 1 1 11 11 15 2 2 2 12 12 16 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 19 19 32 12 12 12 20 20 34 9 9 9 36 36 37 10 10 10 39 39 40 5 5 9 6 6 10 13 13 21 14 14 22 1 1 19 2 2 20 24 24 24 25 25 48 23 23 23 26 26 50 23 23 23 27 27 52 3 3 7 4 4 8 1 2 5 6 7 7 7 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 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 25 25 25 25 25 25 26 26 26 27 27 27 21 22 17 18 26 54 54 27 55 55 11 15 17 15 17 17 12 16 18 16 18 18 13 28 29 28 29 29 14 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 9 42 42 10 43 43 21 44 44 22 45 45 19 46 46 20 47 47 25 48 49 48 49 49 26 50 51 50 51 51 27 52 53 52 53 53 7 24 24 8 25 25 116.084 116.0295 117.0383 117.0509 121.3646 120.4282 118.1578 121.3599 120.4297 118.1635 110.109 104.7164 110.7444 111.8091 109.7077 109.672 110.0862 104.7115 110.7446 111.8387 109.7014 109.6765 111.3303 107.3951 109.4892 109.7704 111.1267 107.5872 111.3026 109.5089 107.4004 111.1251 109.7781 107.5847 110.0658 109.5264 110.1887 110.4439 110.3726 106.1732 110.0699 109.535 110.1852 110.4338 110.3848 106.1615 109.7408 109.8196 111.0609 108.5393 108.7683 108.8619 111.0565 109.7539 109.7958 108.7701 108.8666 108.5484 122.5485 123.3924 114.0591 122.5424 123.3978 114.0596 121.6665 119.8196 118.5118 121.6798 119.8079 118.5106 125.2826 110.03 124.6856 125.2702 110.042 124.6859 113.8252 109.6105 107.8102 107.8132 109.6209 108.0215 112.3615 108.8281 109.207 107.7962 111.2001 107.2839 112.4154 108.8464 109.2249 107.8112 111.1493 107.2256 123.7429 123.4253 112.8303 123.7261 123.4595 112.8134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 21 21 21 9 9 22 22 22 10 10 17 17 7 7 18 18 8 8 5 5 54 54 6 6 55 55 1 1 1 15 15 15 17 17 17 1 1 1 11 11 11 17 17 17 1 1 11 11 15 15 2 2 2 16 16 16 18 18 18 2 2 2 12 12 12 18 18 18 2 2 12 12 16 16 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 32 32 33 33 12 12 34 34 35 35 13 13 44 44 14 14 45 45 25 25 25 48 48 48 49 49 49 24 24 24 48 48 48 49 49 49 23 23 50 50 51 51 23 23 52 52 53 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 9 9 9 21 21 10 10 10 22 22 7 7 17 17 8 8 18 18 26 26 26 26 27 27 27 27 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 11 15 17 19 46 12 16 18 20 47 26 54 9 42 27 55 10 43 3 24 3 24 4 25 4 25 13 28 29 13 28 29 13 28 29 36 37 38 36 37 38 36 37 38 5 42 5 42 5 42 14 30 31 14 30 31 14 30 31 39 40 41 39 40 41 39 40 41 6 43 6 43 6 43 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 21 44 21 44 21 44 22 45 22 45 22 45 1 46 1 46 2 47 2 47 26 50 51 26 50 51 26 50 51 27 52 53 27 52 53 27 52 53 3 7 3 7 3 7 4 8 4 8 4 39.9497 160.2954 -81.5625 -11.4418 169.0306 40.1902 160.5562 -81.299 -11.5993 168.8799 -179.5362 3.0681 -179.6476 0.3298 -179.638 2.8985 -179.5295 0.2994 -1.0141 179.4113 176.4388 -3.1358 -1.1228 179.2345 176.3964 -3.2463 -58.1653 62.0244 178.5602 -174.1345 -53.9448 62.5909 63.9625 -175.8478 -59.3121 -63.7382 55.4981 175.9643 55.4692 174.7055 -64.8283 177.3928 -63.3709 57.0952 2.721 -177.2584 -119.0272 60.9935 117.8012 -62.1781 -58.2987 178.4337 61.8875 -174.2655 62.467 -54.0793 63.8103 -59.4573 -176.0035 175.861 -63.8335 55.4074 -64.9464 55.3591 174.6001 56.9921 177.2976 -63.4614 1.7055 -178.1381 -120.01 60.1465 116.7825 -63.061 45.941 167.5482 -76.0101 -72.8362 48.771 165.2127 168.2753 -70.1175 46.3242 45.8739 167.4767 -76.0928 168.213 -70.1842 46.2464 -72.8975 48.7053 165.1358 -17.6617 162.8676 -138.7209 41.8085 104.1801 -75.2906 -17.5105 162.9723 -138.5764 41.9064 104.3377 -75.1795 -0.5191 178.9412 178.9583 -1.5814 -0.5651 178.8874 178.9582 -1.5893 -49.1761 -168.4799 74.6999 71.6433 -47.6605 -164.4807 -171.0072 69.689 -47.1312 -49.3399 -168.7081 74.5212 -171.1598 69.472 -47.2987 71.4833 -47.8849 -164.6556 -40.8147 138.7614 79.0902 -101.3337 -163.5748 16.0014 -39.5894 140.0545 80.3808 -99.9754 -162.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22769999999974 AuxInfo=1/0/N:15,16,13,14,19,20,23,24,25,11,12,21,22,17,18,26,27,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1,25.1/rA:55OOO1O1N2N2NNCCCCCCCCC3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s11;s12;s9;s10;s5s9;s6s10;s13;s14;s1s19;s2s20;;s23;s23;s3s7s24;s4s8s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2141717 0.1429217 0.0946038 -14.06402 -14.05087 -14.05082 -10.01119 -10.01113 -9.97812 -9.97809 -9.94685 -9.94679 -9.93454 -9.93449 -9.91483 -9.91476 -9.91265 -9.90891 -9.90887 -9.90170 -9.90163 -9.89794 -9.89794 -9.88012 -9.88005 -0.99478 -0.99341 -0.97441 -0.97434 -0.94094 -0.93885 -0.79401 -0.78839 -0.75127 -0.74244 -0.73412 -0.72244 -0.72194 -0.67121 -0.64401 -0.63842 -0.62077 -0.60172 -0.58544 -0.58404 -0.56916 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0.01496 -0.01029 -0.08448 -0.09777 0.20781 -0.10074 0.09246 -0.37119 -0.09540 -0.04201 -0.00522 -0.13338 0.16992 0.09939 0.00132 -0.00937 0.22339 0.00326 0.36002 -0.11473 0.03500 0.12111 0.07565 -0.36601 0.25357 0.01923 -0.12579 0.35952 -0.12374 -0.16457 -0.08399 0.17653 -0.04213 -0.06165 0.04097 -0.21191 -0.00764 -0.11438 -0.08654 0.01981 -0.30379 0.14995 -0.11737 0.12463 0.11079 -0.02783 0.01064 0.38803 0.22745 0.41687 0.01418 -0.14633 -0.07225 0.04506 -0.16355 -0.10483 0.34592 0.25306 -0.00790 -0.17662 -0.16699 0.00762 -0.28539 -1.05917 0.85297 -0.17330 0.02165 1.04927 0.56788 0.76077 -1.82554 0.66830 0.13560 -0.92493 -0.50860 0.50220 -0.26028 0.01727 0.25850 0.69847 -0.26305 0.16507 -0.59005 0.20426 0.42289 -1.05591 -0.57873 0.29049 0.29710 0.44719 0.37211 -0.01382 0.39821 0.42287 0.22146 -0.22798 -0.10469 0.02341 -0.05997 0.35399 -0.29552 0.11013 -0.48988 0.20430 0.37451 0.15404 0.00285 0.07210 -0.10325 0.42603 -0.05241 -0.27798 -0.16109 0.00495 -0.13501 -0.13425 0.04230 -0.03508 -0.16207 0.53048 0.17976 0.12760 0.05551 -0.11928 -0.14142 -0.60443 -0.62987 0.37303 -0.02099 0.06850 -0.07323 -0.11190 0.02874 0.03160 -0.00270 0.00052 0.02334 0.01109 -0.00567 -0.02530 0.01629 -0.00682 -0.03957 -0.05797 0.00310 -0.00717 0.00250 -0.02264 -0.03885 0.00948 0.00547 -0.02438 0.03573 -0.01901 -0.01009 0.00334 -0.01113 -0.00190 -0.00197 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0032 -3.4161 0.0109 3.4161 -181.2112 -152.0629 -154.4190 -0.0212 -16.3994 -0.0169 -18.6468 10.5014 8.1454 -0.0212 -16.3994 -0.0169 1.9204 46.3575 -2.3885 0.9764 -45.9831 -0.3921 0.3760 28.3208 -0.6078 6.8999 -8415.4012 -5394.4126 -937.3264 4.6093 67.1294 5.0257 12.5513 215.2217 12.3066 -2578.1514 -1529.6514 -1057.8887 5.3879 -38.4765 2.9550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:15,16,13,14,19,20,23,24,25,11,12,21,22,17,18,26,27,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1,25.1/rA:55OOO1O1N2N2NNCCCCCCCCC3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s11;s12;s9;s10;s5s9;s6s10;s13;s14;s1s19;s2s20;;s23;s23;s3s7s24;s4s8s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2163221 0.1114176 0.0806155 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= 306 306 306 306 306 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 19497 LenP2D= 58041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.24D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 300 301 301 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1258.37967966975 -1258.21309580232 0.166583867435 -1258.77869884226 -0.565603039940 -1258.86841615503 -0.089717312768 -1258.95934268148 -0.090926526454 -1258.96705247409 -0.007709792608 -1258.96816052682 -0.001108052733 -1258.96828684345 -0.000126316627 -1258.96830531011 -0.000018466666 -1258.96855288219 -0.000247572074 -1258.96856097000 -0.000008087815 -1258.96855689922 0.000004070786 -1258.96856233189 -0.000005432674 -1258.96856249145 -0.000000159557 -1258.96856249600 -0.000000004549 -1258.96856249639 -0.000000000391 -1258.96856249652 -0.000000000129 -1258.96856249661 -0.000000000088 -1258.96856250 18 1.254130078616e+03 -8.196143171206e+03 3.053691675821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. 1.26016247e-03 -1.34399097e+00 4.28664200e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 7 7 7 7 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 -0.008289431 -0.000114580 0.009563129 0.008284049 -0.000243711 -0.009540855 0.054158326 0.019354985 0.043709857 -0.054197328 0.018992329 -0.043815864 0.000779226 -0.000482427 0.000815293 -0.000763255 -0.000483525 -0.000819881 0.002086888 0.011889061 -0.000482103 -0.002040781 0.011907151 0.000346084 -0.009027296 -0.002760527 0.003251320 0.009058509 -0.002876664 -0.003243863 0.002863436 -0.009213365 -0.002933233 -0.002944509 -0.009131682 0.003076118 -0.001493409 -0.001542202 -0.010605656 0.001511846 -0.001396069 0.010639107 -0.005376880 -0.007231813 0.001366080 0.005324272 -0.007246044 -0.001241671 0.009245120 -0.009619297 0.006525464 -0.009240153 -0.009670624 -0.006397610 0.010262023 0.000225946 -0.012382708 -0.010290886 0.000409375 0.012359475 0.004224265 0.004961000 0.014846782 -0.004187236 0.004769784 -0.014911955 0.000063462 0.019427039 -0.000143977 -0.000005767 0.005358462 -0.014137246 -0.000038979 0.005518592 0.014125300 -0.052515109 -0.029186038 -0.047649424 0.052544485 -0.028727239 0.047880072 -0.001038590 0.001698142 0.001804655 -0.002864953 0.000359659 -0.001228123 0.002862610 0.000368876 0.001206661 0.001037656 0.001660022 -0.001822705 -0.000926950 0.000222097 -0.000064954 -0.000583867 -0.000851637 -0.001489245 0.000929549 0.000215925 0.000066120 0.000566092 -0.000840385 0.001490052 0.003990284 -0.003348062 -0.000696315 -0.001261912 0.004311677 0.001122780 0.004882881 -0.000786774 0.001227902 -0.004874781 -0.000803730 -0.001221194 -0.004000115 -0.003315775 0.000730023 0.001287393 0.004300692 -0.001172326 -0.005441548 0.003278696 -0.005960472 0.005443084 0.003327972 0.005916557 0.006178901 0.005149139 0.003459458 -0.006158751 0.005122629 -0.003532084 0.009393977 0.004302273 -0.000355396 -0.009385956 0.004333707 0.000283469 -0.001903403 -0.003037130 -0.001333520 0.001891213 -0.003023516 0.001360276 -0.000905185 -0.001137263 0.004092981 0.001447832 -0.002519275 0.003076085 0.000902060 -0.001203849 -0.004091085 -0.001447440 -0.002540295 -0.003051336 -0.000637812 0.000931711 0.000086485 0.000622844 0.000936558 -0.000102785 0.054197328 0.012732574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.99387736115 -1258.99390334352 -0.000025982369 -1258.99390312712 0.000000216399 -1258.99390352751 -0.000000400391 -1258.99390360704 -0.000000079530 -1258.99390361370 -0.000000006659 -1258.99390361444 -0.000000000748 -1258.99390361451 -0.000000000066 -1258.99390361445 0.000000000060 -1258.99390361 9 1.252980275730e+03 -7.969361686011e+03 2.941510254304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.779625 -18.779462 -18.738765 -18.738377 -14.064856 -14.064585 -14.049107 -14.048871 -10.006523 -10.006157 -9.979615 -9.979482 -9.948231 -9.948008 -9.937787 -9.937546 -9.910598 -9.910195 -9.909560 -9.909414 -9.905712 -9.904238 -9.903933 -9.897957 -9.897864 -9.885567 -9.885246 -0.967150 -0.965994 -0.957393 -0.957056 -0.921081 -0.920643 -0.789764 -0.788342 -0.742285 -0.738986 -0.725709 -0.715621 -0.713963 -0.663049 -0.637515 -0.636349 -0.616192 -0.597504 -0.580364 -0.578506 -0.562258 -0.551070 -0.550799 -0.542009 -0.528741 -0.505292 -0.494307 -0.454843 -0.451563 -0.446350 -0.446253 -0.445728 -0.437111 -0.418167 -0.415005 -0.414245 -0.406539 -0.405962 -0.403231 -0.400169 -0.391348 -0.376283 -0.375105 -0.365056 -0.363131 -0.360824 -0.357381 -0.356100 -0.345729 -0.344851 -0.344754 -0.331036 -0.329842 -0.328001 -0.326541 -0.323537 -0.313866 -0.308650 -0.300755 -0.298564 -0.297527 -0.292843 -0.285761 -0.285415 -0.263222 -0.262767 -0.236970 -0.236246 -0.217777 -0.215329 -0.205879 -0.201869 -0.179304 -0.178986 -0.070443 -0.063293 -0.016853 -0.008002 0.003292 0.003767 0.038986 0.042735 0.051822 0.052839 0.070194 0.086580 0.086876 0.095930 0.099617 0.106567 0.112009 0.114687 0.117400 0.117799 0.122563 0.123565 0.130327 0.130651 0.132996 0.136515 0.139168 0.143154 0.149916 0.151444 0.152958 0.154037 0.154787 0.157493 0.162760 0.165765 0.168183 0.171450 0.173476 0.176229 0.183129 0.186584 0.187203 0.190469 0.190823 0.196438 0.199453 0.207718 0.209302 0.212596 0.223130 0.227049 0.230725 0.236272 0.239027 0.256439 0.257215 0.260204 0.277857 0.279446 0.279801 0.291571 0.297175 0.302766 0.309605 0.310906 0.318228 0.318419 0.322687 0.327188 0.328876 0.331156 0.332156 0.337124 0.340148 0.346015 0.349663 0.357912 0.358424 0.364138 0.364907 0.374290 0.382626 0.387438 0.387751 0.395156 0.399831 0.401061 0.402579 0.404206 0.406174 0.409078 0.415737 0.423772 0.432626 0.438059 0.438334 0.443113 0.451585 0.464968 0.468408 0.477570 0.485987 0.489972 0.501343 0.507430 0.508873 0.511393 0.518049 0.526940 0.533216 0.540432 0.542054 0.558941 0.570241 0.571401 0.585325 0.593221 0.623972 0.636608 0.639482 0.647978 0.654733 0.667025 0.676276 0.676330 0.692487 0.696049 0.709897 0.733783 0.734800 0.751152 0.783438 0.807566 0.814840 0.837848 0.842800 0.846183 0.867229 0.872767 0.875364 0.881560 0.885492 0.894577 0.897603 0.908859 0.920698 0.923097 0.941118 0.947807 0.950809 0.970041 0.970408 0.972759 0.984246 0.989712 1.001868 1.036969 1.044040 1.049790 1.055897 1.073451 1.074093 1.091664 1.112031 1.118587 1.119585 1.123029 1.131397 1.142459 1.150674 1.156832 1.160867 1.165087 1.170651 1.173919 1.180469 1.198953 1.213321 1.214777 1.229024 1.252777 1.268204 1.278873 1.296693 1.305934 1.312835 1.387181 1.417211 1.419442 1.446127 1.447664 1.483887 1.512418 1.714312 1.731875 1.773692 1.779579 22.378725 22.391838 22.394990 22.470105 22.471963 22.480990 22.569447 22.582043 22.583913 22.607070 22.608355 22.625850 22.630297 22.632386 22.638696 22.652917 22.670860 22.692726 22.693482 31.430818 31.443202 31.506511 31.509787 41.558375 41.560354 41.563797 41.572042 29.116236 29.116240 29.117150 29.117150 22.044911 22.044923 22.046863 22.046865 15.957644 15.957689 15.960357 15.960366 15.953430 15.953432 15.957334 15.957337 15.955940 15.955953 15.957132 15.957136 15.958715 15.957874 15.957870 15.955271 15.955274 15.956840 15.956836 2.234227 2.248340 2.472815 2.473069 2.416064 2.426505 2.000839 2.010268 1.530389 1.578491 1.490464 1.538266 1.552748 1.574064 1.544957 1.550206 1.615954 1.611097 1.503154 1.504834 1.647773 1.573635 1.573032 1.729097 1.508523 1.489954 1.576142 1.318035 1.354422 1.225566 1.153253 1.141247 1.075220 1.406997 1.383268 1.351727 1.241512 1.265609 1.157718 1.147850 1.286012 1.343083 1.309649 1.305894 1.283980 2.104726 1.276535 1.312871 1.854180 1.407106 1.326648 1.397081 1.417324 1.333022 1.353263 1.465001 1.402493 1.311118 1.530359 1.392827 1.541793 1.606496 1.693676 1.686132 1.924770 1.920560 1.909717 1.912784 1.899558 1.876214 2.345219 2.387703 1.671067 1.671175 1.832039 1.863391 2.105922 2.209666 1.570689 1.579365 1.461722 1.523065 1.911665 1.913788 1.104055 1.299541 1.341533 1.524719 1.706754 1.326990 1.368763 1.356016 1.309871 1.339842 1.580981 1.259391 1.530882 1.798722 1.442831 1.394831 1.373952 1.169449 1.425275 1.365817 1.537039 1.250954 1.284730 1.180010 1.264973 1.452673 1.367956 1.442669 1.418330 1.650641 1.184653 1.266670 1.519965 1.362137 1.407631 1.164033 1.601290 1.379334 1.213990 1.427186 1.549737 1.366121 1.448188 1.430395 1.283174 1.230971 1.777788 1.511629 1.493693 1.936768 1.358105 1.329252 1.521996 1.345193 1.493155 1.572674 1.858465 1.427681 1.704598 1.617426 1.898125 1.848458 1.832058 2.053926 1.817949 1.794196 1.501903 1.967233 2.027718 2.092144 1.972908 1.806364 1.754170 2.112558 1.828961 1.852904 1.705319 1.919069 1.885793 2.731657 1.609342 1.549380 1.614442 2.424092 2.340005 2.115565 2.084865 1.679914 1.944893 2.099924 2.176231 1.902461 2.116717 2.108264 3.077902 2.465402 2.582556 3.037995 3.466333 3.303045 2.192851 2.044281 1.999935 1.940184 2.074124 1.832649 2.209735 2.063381 2.070398 2.131321 2.083330 2.168636 2.213263 2.189355 2.283053 2.291393 2.300868 2.166735 2.215269 2.710418 2.510520 2.321743 2.494468 2.733910 2.724588 2.600301 2.837292 2.745534 2.870948 2.965219 2.857028 2.682525 2.982568 2.901325 2.716613 2.801941 2.805554 2.790029 2.997023 3.054995 2.784374 2.925152 3.028825 3.073508 2.782129 2.884822 2.915715 2.848087 2.662795 2.707986 2.615163 2.823713 2.858227 2.838025 2.760501 2.699514 2.701689 2.718996 2.858840 2.796745 2.693833 2.737848 2.704116 2.700163 2.734685 2.656970 2.869740 2.884265 2.969202 2.745133 2.764146 2.891112 2.996616 2.838240 2.769702 2.813551 2.838074 3.417565 3.460739 2.902720 3.307576 3.259028 3.865752 3.738194 5.194521 5.186366 5.324001 5.321501 57.411828 57.400380 57.399577 57.410276 57.409902 57.399551 57.407276 57.408340 57.408515 57.404293 57.401707 57.397037 57.394883 57.397823 57.380376 57.383098 57.372808 57.382272 57.381365 80.093533 80.094019 80.046411 80.046718 105.843651 105.843543 105.844350 105.843099 1.252980275730D+03 PT24725.600S Sat Mar 3 06:06:04 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13230 0.85937 0.94407 0.90708 1.04377 1.25822 1.14672 0.20604 0.41009 0.34713 1.13230 0.85937 0.94405 0.90707 1.04472 1.25822 1.14579 0.20695 0.41022 0.34619 1.13244 0.85920 0.97643 0.82384 1.06814 1.30083 1.04263 0.25076 0.41778 0.29433 1.13244 0.85920 0.97643 0.82380 1.06861 1.30114 1.04185 0.25069 0.41814 0.29406 1.15987 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0.000003229 -0.000004740 0.000000928 -0.000005330 348.22769999999974 AuxInfo=1/0/N:15,16,13,14,19,20,23,24,25,11,12,21,22,17,18,26,27,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1,25.1/rA:55OOO1O1N2N2NNCCCCCCCCC3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s11;s12;s9;s10;s5s9;s6s10;s13;s14;s1s19;s2s20;;s23;s23;s3s7s24;s4s8s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000267016 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H28N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:15,16,13,14,19,20,23,24,25,11,12,21,22,17,18,26,27,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1,25.1/rA:55OOO1O1N2N2NNCCCCCCCCC3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s11;s12;s9;s10;s5s9;s6s10;s13;s14;s1s19;s2s20;;s23;s23;s3s7s24;s4s8s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27897.inp" -scrdir="/scratch/" chk=000267016-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000068 0.067529 0.023299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.956132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2515.8772647116 326 760 326 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C19H28N4O4 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 0 348.22769999999974 AuxInfo=1/0/N:15,16,13,14,19,20,23,24,25,11,12,21,22,17,18,26,27,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1,25.1/rA:55OOO1O1N2N2NNCCCCCCCCC3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s11;s12;s9;s10;s5s9;s6s10;s13;s14;s1s19;s2s20;;s23;s23;s3s7s24;s4s8s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2163221 0.1114176 0.0806155 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= 23871 NPrTT= 120946 LenC2= 19497 LenP2D= 58041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.24D-03 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 298 300 301 301 301 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1258.40499890929 -1258.14543820919 0.259560700099 -1258.78961266339 -0.644174454208 -1258.91353709479 -0.123924431391 -1258.98573635189 -0.072199257109 -1258.99245227109 -0.006715919198 -1258.99323593330 -0.000783662206 -1258.99335768262 -0.000121749324 -1258.99336725553 -0.000009572910 -1258.99373464222 -0.000367386686 -1258.99373859477 -0.000003952552 -1258.99373560450 0.000002990274 -1258.99374004045 -0.000004435951 -1258.99374011883 -0.000000078384 -1258.99374012264 -0.000000003807 -1258.99374012287 -0.000000000231 -1258.99374012294 -0.000000000067 -1258.99374012293 0.000000000003 -1258.99374012 18 1.252980907016e+03 -7.969362656277e+03 2.941510744426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523216 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= 680000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.73D+02 1.21D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.99D+02 2.75D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 3.60D-01 5.40D-02. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 2.64D-04 1.20D-03. 92 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.53D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 2.85D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.53D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 759 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.434 0.478 290.488 -2.504 0.048 210.280 369.810 1.341 490.782 -16.075 0.119 452.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9784.100S Sat Mar 3 06:47:05 2018 -18.77963 -18.77946 -18.73877 -18.73838 -14.06485 -14.06458 -14.04911 -14.04888 -10.00652 -10.00616 -9.97961 -9.97947 -9.94823 -9.94801 -9.93778 -9.93754 -9.91058 -9.91018 -9.90955 -9.90940 -9.90568 -9.90424 -9.90393 -9.89795 -9.89786 -9.88556 -9.88524 -0.96715 -0.96599 -0.95739 -0.95706 -0.92108 -0.92064 -0.78976 -0.78834 -0.74227 -0.73898 -0.72570 -0.71562 -0.71396 -0.66305 -0.63751 -0.63635 -0.61619 -0.59750 -0.58036 -0.57850 -0.56226 -0.55107 -0.55080 -0.54201 -0.52874 -0.50529 -0.49430 -0.45484 -0.45157 -0.44635 -0.44625 -0.44572 -0.43708 -0.41817 -0.41500 -0.41424 -0.40654 -0.40596 -0.40323 -0.40017 -0.39135 -0.37628 -0.37510 -0.36505 -0.36312 -0.36082 -0.35738 -0.35610 -0.34573 -0.34485 -0.34475 -0.33103 -0.32984 -0.32800 -0.32654 -0.32354 -0.31386 -0.30865 -0.30076 -0.29856 -0.29753 -0.29284 -0.28576 -0.28541 -0.26322 -0.26276 -0.23697 -0.23625 -0.21778 -0.21533 -0.20588 -0.20187 -0.17930 -0.17898 -0.07045 -0.06329 -0.01687 -0.00800 0.00330 0.00377 0.03899 0.04274 0.05182 0.05284 0.07019 0.08658 0.08688 0.09594 0.09962 0.10657 0.11200 0.11469 0.11740 0.11780 0.12256 0.12356 0.13033 0.13065 0.13299 0.13652 0.13917 0.14315 0.14992 0.15144 0.15296 0.15404 0.15479 0.15752 0.16276 0.16577 0.16819 0.17146 0.17349 0.17623 0.18313 0.18659 0.18720 0.19047 0.19083 0.19644 0.19946 0.20772 0.20931 0.21260 0.22314 0.22704 0.23073 0.23628 0.23903 0.25644 0.25718 0.26020 0.27792 0.27945 0.27981 0.29158 0.29718 0.30277 0.30961 0.31091 0.31824 0.31844 0.32269 0.32720 0.32888 0.33118 0.33219 0.33712 0.34016 0.34600 0.34964 0.35790 0.35843 0.36416 0.36491 0.37433 0.38264 0.38744 0.38776 0.39517 0.39987 0.40107 0.40261 0.40422 0.40618 0.40908 0.41578 0.42378 0.43263 0.43805 0.43834 0.44309 0.45161 0.46497 0.46839 0.47757 0.48599 0.48998 0.50134 0.50743 0.50887 0.51139 0.51804 0.52694 0.53321 0.54042 0.54206 0.55899 0.57023 0.57143 0.58532 0.59322 0.62394 0.63660 0.63951 0.64795 0.65473 0.66700 0.67627 0.67632 0.69250 0.69606 0.70990 0.73378 0.73479 0.75117 0.78341 0.80760 0.81483 0.83787 0.84283 0.84620 0.86721 0.87278 0.87537 0.88158 0.88551 0.89458 0.89759 0.90887 0.92070 0.92312 0.94112 0.94781 0.95080 0.97004 0.97041 0.97279 0.98425 0.98972 1.00189 1.03695 1.04404 1.04980 1.05590 1.07344 1.07409 1.09165 1.11200 1.11859 1.11958 1.12303 1.13141 1.14247 1.15072 1.15683 1.16087 1.16509 1.17065 1.17394 1.18048 1.19895 1.21332 1.21477 1.22902 1.25279 1.26820 1.27887 1.29668 1.30593 1.31283 1.38719 1.41721 1.41945 1.44613 1.44768 1.48388 1.51243 1.71432 1.73186 1.77369 1.77958 22.37873 22.39185 22.39500 22.47011 22.47197 22.48099 22.56948 22.58205 22.58392 22.60707 22.60836 22.62586 22.63030 22.63239 22.63870 22.65292 22.67088 22.69273 22.69349 31.43082 31.44320 31.50651 31.50978 41.55837 41.56035 41.56379 41.57204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O N N N N 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 -0.266250 -0.265859 -0.229022 -0.229093 0.125878 0.126306 -0.401075 -0.401095 0.340985 0.341581 -0.485816 -0.486785 -0.419096 -0.418320 -0.734331 -0.734016 -0.326061 -0.327259 -0.207894 -0.208629 -0.130898 -0.130859 -0.376181 -0.550852 -0.551800 0.262036 0.263462 0.234939 0.206888 0.206908 0.235046 0.216148 0.218269 0.216180 0.217849 0.236040 0.245964 0.201854 0.201954 0.235959 0.246111 0.209645 0.209704 0.210794 0.210829 0.226589 0.226729 0.230458 0.230566 0.238641 0.243624 0.239256 0.243854 0.290353 0.289792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C C C C C C C C C C C 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159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2113 16.1198 20.2034 22.9789 28.6950 40.5331 45.4156 57.6417 64.9925 107.6800 110.4979 127.1340 133.0109 153.1381 155.3184 177.8958 190.9733 206.2683 216.3108 225.5660 235.3118 237.6417 246.6715 246.8917 263.3223 273.2395 303.2263 306.7760 362.7149 368.5584 372.4102 396.3532 413.4668 420.3810 427.0730 446.5517 469.8231 499.2242 501.3519 535.5648 535.9574 555.5434 564.9421 603.1650 604.0460 631.1378 640.4092 649.0600 702.2131 705.4781 714.9737 722.5855 735.0238 772.2236 774.5172 796.4051 855.3453 855.7442 860.1111 872.3811 885.5343 899.5113 901.8800 906.2286 908.1666 910.5726 915.1878 933.1921 934.3751 964.8167 966.9068 983.8454 1001.5870 1002.0646 1003.0392 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