Gaussian 09 GINC-KIMIK2028 CBGUSER 000296743 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,23,24,19,21,20,22,15,17,16,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:56NNCCCCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s7;s8;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19332.inp" -scrdir="/scratch/" chk=000296743.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 000296743 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 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 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 27 4 6 28 4 7 25 8 26 9 10 11 12 13 14 15 17 16 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 47 20 48 21 49 22 50 23 51 24 52 23 53 24 54 55 56 1.4872 1.503 1.0258 1.4872 1.5029 1.0258 1.5723 1.5206 1.1292 1.5206 1.1291 1.5422 1.5397 1.544 1.5421 1.5398 1.544 1.4022 1.4042 1.4022 1.4042 1.0958 1.0936 1.0943 1.0968 1.0962 1.0932 1.0938 1.0941 1.0969 1.0958 1.0936 1.0943 1.0968 1.0962 1.0932 1.0938 1.0941 1.0969 1.3978 1.0897 1.3978 1.0897 1.3968 1.0903 1.3968 1.0903 1.398 1.0884 1.398 1.0884 1.3987 1.0884 1.3987 1.0884 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 9 9 10 2 2 2 12 12 13 3 3 15 4 4 16 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45 7 7 19 8 8 20 7 7 21 8 8 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 27 27 6 28 28 4 7 25 7 25 25 3 8 26 8 26 26 9 10 11 10 11 11 12 13 14 13 14 14 15 17 17 16 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 20 48 48 21 49 49 22 50 50 23 51 51 24 52 52 23 53 53 24 54 54 21 55 55 22 56 56 116.748 110.5489 110.8907 116.7472 110.5492 110.8963 106.5668 115.3731 107.9509 112.0426 106.0221 108.4223 106.5622 115.3756 107.9509 112.0432 106.0275 108.4188 112.7979 108.7696 106.209 109.9124 109.3257 109.7395 112.8031 108.7615 106.2121 109.9111 109.325 109.7412 122.0979 118.7171 119.1847 122.0984 118.7161 119.1852 111.7725 111.3469 111.874 107.2232 106.8752 107.4774 110.8023 111.7308 111.3249 107.0753 107.9835 107.7303 112.1613 110.9795 110.9997 107.4161 107.5573 107.5135 111.7747 111.3458 111.8737 107.2216 106.875 107.4784 110.801 111.7293 111.3262 107.077 107.9824 107.7314 112.161 110.9794 111.0002 107.416 107.5594 107.5112 120.3401 120.1048 119.5492 120.3398 120.1051 119.5492 120.3859 119.7522 119.8595 120.3858 119.7509 119.8609 120.2296 119.787 119.9831 120.2297 119.787 119.983 120.1641 119.8704 119.9655 120.1641 119.8705 119.9654 119.6917 120.163 120.1452 119.6915 120.163 120.1454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 5 5 5 27 27 27 3 3 3 27 27 27 6 6 6 28 28 28 4 4 4 28 28 28 1 1 1 7 7 7 25 25 25 1 1 4 4 25 25 2 2 3 3 26 26 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 7 7 47 47 8 8 48 48 7 7 49 49 8 8 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 7 25 4 7 25 9 10 11 9 10 11 3 8 26 3 8 26 12 13 14 12 13 14 2 8 26 2 8 26 2 8 26 15 17 15 17 15 17 16 18 16 18 16 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 47 19 47 21 49 21 49 20 48 20 48 22 50 22 50 23 51 23 51 24 52 24 52 23 53 23 53 24 54 24 54 21 55 21 55 22 56 22 56 19 55 19 55 20 56 20 56 -152.2629 82.677 -38.7426 79.7578 -45.3023 -166.7219 -58.6274 63.5833 -178.365 69.1858 -168.6035 -50.5518 -152.2593 82.6816 -38.735 79.7538 -45.3052 -166.7219 -58.5775 63.6293 -178.3193 69.2406 -168.5525 -50.5011 164.4963 -68.4347 49.6632 -68.4349 58.634 176.7319 49.6635 176.7325 -65.1696 36.5566 -143.6555 -85.6168 94.1711 157.7214 -22.4907 36.5081 -143.7052 -85.6616 94.1251 157.6718 -22.5415 64.8351 -175.2689 -54.9792 -56.7308 63.1651 -176.5451 -177.242 -57.346 62.9437 55.1133 -64.1981 175.3027 179.0564 59.745 -60.7542 -60.6827 -179.9941 59.5067 66.8268 -173.0201 -53.5206 -55.1492 65.0039 -175.4966 -175.7659 -55.6128 63.8867 64.8277 -175.2776 -54.9876 -56.7305 63.1641 -176.5458 -177.2427 -57.348 62.942 55.0914 -64.2202 175.2793 179.0348 59.7232 -60.7773 -60.7048 179.9835 59.483 66.8305 -173.0168 -53.5198 -55.1532 64.9995 -175.5036 -175.7691 -55.6164 63.8805 -179.5167 1.3745 0.6963 -178.4124 179.6473 -0.9161 -0.5585 178.8781 -179.5186 1.3721 0.6957 -178.4136 179.649 -0.9121 -0.558 178.8809 -0.2984 179.8972 178.8152 -0.9891 -0.2982 179.8972 178.8161 -0.9885 0.0213 -179.9103 -179.4147 0.6537 0.0214 -179.91 -179.4169 0.6517 -0.245 179.8606 179.559 -0.3354 -0.2447 179.8604 179.5595 -0.3354 0.3828 -179.7227 -179.6856 0.2088 0.3823 -179.7227 -179.6863 0.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 19656 LenP2D= 60878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00126 0.00231 0.00238 0.00242 0.00253 0.00313 0.00392 0.00416 0.00479 0.00623 0.00709 0.00977 0.01350 0.01411 0.01686 0.01730 0.02057 0.02059 0.02085 0.02088 0.02090 0.02091 0.02110 0.02111 0.02112 0.02115 0.02116 0.02117 0.02120 0.02122 0.02130 0.02151 0.03810 0.04979 0.04990 0.05004 0.05245 0.05275 0.05326 0.05430 0.05451 0.05459 0.05470 0.05487 0.05489 0.05493 0.05536 0.05546 0.05557 0.05634 0.05803 0.05913 0.06017 0.06329 0.06538 0.06586 0.13267 0.13474 0.14984 0.15106 0.15233 0.15500 0.15631 0.15798 0.15881 0.15926 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16009 0.16016 0.16023 0.16044 0.16062 0.16178 0.16379 0.16860 0.19236 0.20122 0.20588 0.21888 0.21987 0.21997 0.22004 0.22164 0.22685 0.23490 0.23637 0.24421 0.25157 0.25471 0.27588 0.27858 0.28165 0.28269 0.28384 0.28545 0.28824 0.30141 0.30501 0.30981 0.31079 0.33012 0.33197 0.33820 0.34024 0.34027 0.34043 0.34050 0.34119 0.34138 0.34196 0.34277 0.34321 0.34343 0.34368 0.34385 0.34394 0.34412 0.34430 0.34450 0.34631 0.34783 0.34845 0.34865 0.34874 0.34994 0.34995 0.34999 0.35078 0.35115 0.35339 0.36173 0.37239 0.41602 0.41609 0.41700 0.41743 0.43188 0.43332 0.45211 0.45305 0.45553 0.45883 0.45906 0.45917 0.46086 0.50663 RFO step: Lambda=-2.11935680D-08. 1 2 0.00102615 0.00000058 0.00000045 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.78550 2.82780 1.94194 2.78471 2.82747 1.94156 3.00585 2.91017 2.08680 2.91100 2.08702 2.94668 2.93092 2.92883 2.94653 2.93124 2.92834 2.68125 2.68371 2.68113 2.68390 2.08672 2.09139 2.08961 2.08705 2.08891 2.08877 2.09363 2.08752 2.08727 2.08698 2.09141 2.08929 2.08702 2.08934 2.08891 2.09347 2.08746 2.08725 2.66913 2.07209 2.66900 2.07219 2.67174 2.07215 2.67179 2.07194 2.67369 2.07159 2.67355 2.07160 2.67215 2.07179 2.67233 2.07181 2.07111 2.07110 2.11741 1.97291 1.95670 2.11687 1.97387 1.95980 1.89994 2.04036 1.88073 1.95434 1.79672 1.87415 1.89710 2.04162 1.88001 1.95500 1.79829 1.87431 1.98933 1.90979 1.84540 1.90871 1.90627 1.90204 1.98894 1.90889 1.84628 1.90843 1.90696 1.90209 2.13309 2.08720 2.06288 2.13286 2.08756 2.06274 1.94175 1.92914 1.93530 1.88712 1.87925 1.88936 1.92161 1.95276 1.92233 1.89309 1.89913 1.87348 1.93588 1.93174 1.92652 1.88041 1.88890 1.89902 1.94107 1.92925 1.93533 1.88704 1.87935 1.88990 1.92146 1.95292 1.92364 1.89194 1.89933 1.87308 1.93563 1.93221 1.92649 1.87990 1.88942 1.89882 2.11087 2.09182 2.08049 2.11125 2.09242 2.07951 2.11373 2.07649 2.09296 2.11348 2.07556 2.09414 2.09985 2.08948 2.09384 2.09973 2.08949 2.09396 2.09567 2.09255 2.09494 2.09594 2.09240 2.09482 2.08336 2.09957 2.10023 2.08322 2.09965 2.10029 -2.65657 1.39121 -0.71971 1.22636 -1.00904 -3.11996 -1.06307 1.08003 3.12612 1.34331 -2.79677 -0.75068 -2.64875 1.39966 -0.71176 1.22816 -1.00661 -3.11803 -1.04836 1.09342 3.13960 1.36320 -2.77820 -0.73202 2.98894 -1.01143 0.99778 -1.01130 1.27151 -3.00246 0.99656 -3.00381 -0.99460 0.67391 -2.47419 -1.53492 1.60017 2.78829 -0.35981 0.64817 -2.50183 -1.55833 1.57484 2.76259 -0.38742 1.06600 -3.12037 -1.02499 -1.07769 1.01912 3.11450 3.12540 -1.06098 1.03440 0.90513 -1.20140 2.99949 3.09549 0.98895 -1.09334 -1.10498 3.07167 0.98938 1.06176 -3.13516 -1.03172 -1.08589 1.00037 3.10382 3.11306 -1.08386 1.01958 1.06710 -3.11975 -1.02359 -1.07494 1.02140 3.11755 3.12783 -1.05902 1.03714 0.91292 -1.19217 3.00825 3.10198 0.99689 -1.08587 -1.09778 3.08031 0.99755 1.06456 -3.13286 -1.02937 -1.08354 1.00222 3.10571 3.11531 -1.08211 1.02138 3.13496 -0.01175 -0.00021 3.13626 -3.13629 0.00911 -0.00095 -3.13873 3.13292 -0.01433 -0.00037 3.13557 -3.13374 0.01027 -0.00022 -3.13940 0.00132 3.14044 -3.13518 0.00394 0.00090 3.14004 -3.13508 0.00406 0.00100 -3.13358 3.13875 0.00417 0.00030 -3.13392 3.13945 0.00523 -0.00126 3.13389 -3.14038 -0.00523 -0.00081 3.13411 -3.13995 -0.00503 0.00012 -3.13503 3.13468 -0.00047 0.00023 -3.13470 3.13443 -0.00049 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00004 0.00000 0.00000 -0.00005 -0.00004 0.00014 0.00002 -0.00005 -0.00009 0.00002 -0.00003 -0.00006 0.00008 -0.00011 0.00007 0.00006 0.00009 0.00000 0.00000 0.00001 0.00002 -0.00013 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00069 -0.00068 -0.00073 -0.00037 -0.00036 -0.00041 -0.00067 -0.00063 -0.00058 -0.00101 -0.00097 -0.00092 0.00024 0.00011 0.00027 -0.00021 -0.00034 -0.00018 0.00060 0.00045 0.00048 0.00103 0.00088 0.00090 0.00005 0.00010 -0.00005 0.00006 0.00012 -0.00003 -0.00002 0.00004 -0.00011 0.00045 0.00047 0.00045 0.00046 0.00056 0.00058 -0.00022 -0.00015 -0.00031 -0.00024 -0.00026 -0.00019 0.00083 0.00091 0.00086 0.00074 0.00081 0.00077 0.00075 0.00082 0.00078 -0.00021 -0.00023 -0.00027 -0.00020 -0.00021 -0.00025 -0.00024 -0.00026 -0.00029 -0.00009 -0.00004 -0.00010 -0.00001 0.00005 -0.00001 0.00001 0.00007 0.00001 -0.00054 -0.00054 -0.00042 -0.00035 -0.00035 -0.00023 -0.00038 -0.00038 -0.00026 0.00164 0.00184 0.00175 0.00142 0.00162 0.00154 0.00151 0.00171 0.00163 0.00100 0.00107 0.00091 0.00102 0.00109 0.00093 0.00098 0.00105 0.00089 0.00002 0.00003 0.00000 0.00002 0.00000 0.00005 0.00002 0.00007 0.00002 0.00011 -0.00005 0.00004 -0.00001 0.00003 0.00006 0.00009 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 -0.00007 -0.00009 -0.00002 -0.00003 -0.00007 -0.00008 -0.00004 -0.00005 -0.00007 -0.00008 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 2.78552 2.82780 1.94197 2.78461 2.82735 1.94152 3.00594 2.91023 2.08677 2.91109 2.08703 2.94669 2.93086 2.92882 2.94648 2.93128 2.92826 2.68126 2.68371 2.68111 2.68393 2.08673 2.09142 2.08964 2.08707 2.08890 2.08876 2.09362 2.08754 2.08729 2.08703 2.09142 2.08928 2.08703 2.08934 2.08891 2.09346 2.08746 2.08728 2.66913 2.07209 2.66902 2.07220 2.67176 2.07215 2.67180 2.07194 2.67370 2.07160 2.67355 2.07161 2.67216 2.07180 2.67235 2.07182 2.07112 2.07111 2.11755 1.97273 1.95656 2.11695 1.97395 1.95994 1.89994 2.04038 1.88082 1.95432 1.79665 1.87413 1.89712 2.04159 1.88009 1.95509 1.79828 1.87416 1.98929 1.90989 1.84537 1.90870 1.90622 1.90205 1.98881 1.90882 1.84642 1.90843 1.90704 1.90207 2.13310 2.08717 2.06290 2.13293 2.08746 2.06276 1.94176 1.92923 1.93526 1.88712 1.87924 1.88929 1.92165 1.95279 1.92229 1.89306 1.89908 1.87351 1.93592 1.93178 1.92648 1.88041 1.88891 1.89897 1.94103 1.92939 1.93535 1.88699 1.87926 1.88991 1.92143 1.95285 1.92372 1.89184 1.89940 1.87313 1.93571 1.93221 1.92649 1.87992 1.88944 1.89869 2.11086 2.09182 2.08050 2.11124 2.09240 2.07954 2.11372 2.07652 2.09294 2.11347 2.07557 2.09413 2.09986 2.08948 2.09384 2.09974 2.08948 2.09396 2.09566 2.09258 2.09493 2.09594 2.09241 2.09481 2.08337 2.09957 2.10022 2.08323 2.09966 2.10028 -2.65726 1.39053 -0.72043 1.22599 -1.00940 -3.12037 -1.06375 1.07940 3.12554 1.34230 -2.79774 -0.75160 -2.64851 1.39977 -0.71149 1.22795 -1.00695 -3.11821 -1.04776 1.09387 3.14008 1.36423 -2.77732 -0.73111 2.98899 -1.01133 0.99773 -1.01124 1.27163 -3.00250 0.99654 -3.00378 -0.99472 0.67436 -2.47372 -1.53447 1.60063 2.78885 -0.35923 0.64795 -2.50199 -1.55865 1.57460 2.76233 -0.38761 1.06684 -3.11946 -1.02413 -1.07695 1.01993 3.11527 3.12614 -1.06016 1.03518 0.90492 -1.20163 2.99922 3.09529 0.98874 -1.09359 -1.10522 3.07141 0.98908 1.06167 -3.13520 -1.03181 -1.08590 1.00042 3.10380 3.11307 -1.08379 1.01959 1.06656 -3.12029 -1.02401 -1.07530 1.02104 3.11732 3.12745 -1.05940 1.03688 0.91455 -1.19034 3.01001 3.10340 0.99851 -1.08433 -1.09627 3.08202 0.99918 1.06556 -3.13180 -1.02847 -1.08252 1.00331 3.10664 3.11629 -1.08106 1.02227 3.13498 -0.01172 -0.00021 3.13628 -3.13629 0.00916 -0.00093 -3.13866 3.13294 -0.01422 -0.00042 3.13560 -3.13375 0.01030 -0.00017 -3.13931 0.00129 3.14041 -3.13522 0.00390 0.00091 3.14003 -3.13515 0.00397 0.00098 -3.13361 3.13868 0.00409 0.00026 -3.13396 3.13937 0.00515 -0.00124 3.13390 -3.14035 -0.00521 -0.00081 3.13410 -3.13992 -0.00501 0.00012 -3.13502 3.13469 -0.00045 0.00023 -3.13468 3.13444 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004510 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.641479e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 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 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 27 4 6 28 4 7 25 8 26 9 10 11 12 13 14 15 17 16 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 47 20 48 21 49 22 50 23 51 24 52 23 53 24 54 55 56 1.474 1.4964 1.0276 1.4736 1.4962 1.0274 1.5906 1.54 1.1043 1.5404 1.1044 1.5593 1.551 1.5499 1.5592 1.5511 1.5496 1.4189 1.4202 1.4188 1.4203 1.1042 1.1067 1.1058 1.1044 1.1054 1.1053 1.1079 1.1047 1.1045 1.1044 1.1067 1.1056 1.1044 1.1056 1.1054 1.1078 1.1046 1.1045 1.4124 1.0965 1.4124 1.0966 1.4138 1.0965 1.4139 1.0964 1.4149 1.0962 1.4148 1.0962 1.414 1.0963 1.4141 1.0964 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 9 9 10 2 2 2 12 12 13 3 3 15 4 4 16 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45 7 7 19 8 8 20 7 7 21 8 8 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 27 27 6 28 28 4 7 25 7 25 25 3 8 26 8 26 26 9 10 11 10 11 11 12 13 14 13 14 14 15 17 17 16 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 20 48 48 21 49 49 22 50 50 23 51 51 24 52 52 23 53 53 24 54 54 21 55 55 22 56 56 121.3188 113.0397 112.1109 121.288 113.0943 112.288 108.8586 116.9039 107.7578 111.9756 102.9445 107.3811 108.6959 116.9763 107.7166 112.013 103.0345 107.3903 113.9802 109.4228 105.7335 109.3609 109.2211 108.9786 113.9578 109.3715 105.7839 109.3448 109.2607 108.9818 122.2168 119.5878 118.1944 122.2037 119.6081 118.1865 111.2539 110.5313 110.8845 108.1243 107.6729 108.2521 110.0999 111.8847 110.1416 108.4661 108.8121 107.3425 110.918 110.6808 110.3813 107.7395 108.2262 108.8057 111.2153 110.5379 110.886 108.1196 107.6787 108.2832 110.0916 111.8938 110.2162 108.4004 108.8236 107.3194 110.9032 110.7076 110.3797 107.7105 108.2557 108.7944 120.9441 119.8522 119.203 120.9655 119.8866 119.1472 121.1076 118.9741 119.918 121.0937 118.9207 119.9855 120.3128 119.7187 119.9684 120.3058 119.7189 119.9751 120.0731 119.8945 120.0312 120.0887 119.8857 120.0243 119.368 120.2967 120.3343 119.3598 120.3014 120.3377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 5 5 5 27 27 27 3 3 3 27 27 27 6 6 6 28 28 28 4 4 4 28 28 28 1 1 1 7 7 7 25 25 25 1 1 4 4 25 25 2 2 3 3 26 26 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 7 7 47 47 8 8 48 48 7 7 49 49 8 8 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 7 25 4 7 25 9 10 11 9 10 11 3 8 26 3 8 26 12 13 14 12 13 14 2 8 26 2 8 26 2 8 26 15 17 15 17 15 17 16 18 16 18 16 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 47 19 47 21 49 21 49 20 48 20 48 22 50 22 50 23 51 23 51 24 52 24 52 23 53 23 53 24 54 24 54 21 55 21 55 22 56 22 56 19 55 19 55 20 56 20 -152.2102 79.7107 -41.2361 70.2654 -57.8138 -178.7605 -60.9096 61.8811 179.1134 76.9662 -160.2431 -43.0108 -151.7621 80.1946 -40.7809 70.3686 -57.6746 -178.6501 -60.0669 62.6484 179.886 78.1057 -159.179 -41.9414 171.2539 -57.9506 57.1685 -57.9431 72.8524 -172.0285 57.0988 -172.1057 -56.9866 38.6125 -141.7604 -87.9444 91.6828 159.7574 -20.6155 37.1376 -143.3445 -89.2859 90.2319 158.2845 -22.1976 61.0776 -178.7841 -58.7275 -61.747 58.3913 178.4479 179.072 -60.7897 59.2669 51.8602 -68.8353 171.8579 177.3584 56.6629 -62.6439 -63.3107 175.9938 56.687 60.8345 -179.6317 -59.113 -62.2168 57.3171 177.8357 178.3654 -62.1008 58.4179 61.1403 -178.7483 -58.6475 -61.5896 58.5218 178.6226 179.2116 -60.6771 59.4238 52.3063 -68.3065 172.3602 177.7303 57.1176 -62.2157 -62.8984 176.4889 57.1556 60.9948 -179.4998 -58.9788 -62.0822 57.4232 177.9441 178.4942 -62.0004 58.5206 179.6201 -0.6735 -0.012 179.6944 -179.6963 0.5218 -0.0542 -179.8361 179.5032 -0.8209 -0.0212 179.6547 -179.55 0.5884 -0.0128 -179.8744 0.0754 179.934 -179.6329 0.2257 0.0513 179.9111 -179.6269 0.2328 0.0573 -179.5408 179.8371 0.2391 0.0169 -179.5602 179.8771 0.2999 -0.0722 179.5588 -179.9304 -0.2994 -0.0467 179.5713 -179.9061 -0.2881 0.0067 -179.6242 179.6041 -0.0267 0.0129 -179.6048 179.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24879999999985 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0.03018 -0.03815 -0.03327 -0.03493 -0.01930 0.00370 -0.00113 0.00421 0.00781 0.00192 0.00249 -0.00851 -0.00439 0.00452 0.01183 -0.23346 0.06727 0.07022 0.03927 0.11005 -0.45503 0.48398 0.12062 -0.08338 -0.11845 0.04674 -0.00180 0.16900 -0.02195 -0.42099 0.23338 0.07616 -0.29697 -0.25014 0.11708 -0.37022 -0.08169 0.05405 0.13870 0.06805 0.01484 0.04507 0.09332 -0.11735 0.01788 0.23944 -0.11151 -0.21952 -0.26412 -0.06569 -0.07617 -0.13522 0.08941 -0.02313 0.10031 -0.31820 0.67353 -0.63237 0.06319 0.50773 0.01238 -0.05280 0.23265 0.00798 -0.50845 -0.00518 -0.12052 0.37177 -0.45485 0.38245 -0.16432 0.03625 -0.29548 0.06462 0.42438 -0.33325 0.07251 -0.33438 -0.22665 -0.71798 -0.26867 -0.08097 -0.73119 -0.18430 0.62228 -0.02963 -1.77157 0.38026 -0.33865 -0.92688 0.04073 -0.48404 0.80164 0.36111 -0.74160 -1.17380 -0.16853 -0.52160 0.44799 0.06475 0.33003 -0.12411 0.12660 -0.16802 0.29643 0.53367 0.25243 -0.19799 0.14791 -0.03787 0.05314 -0.43013 0.19000 0.23979 -0.24377 0.29336 0.38361 0.42855 0.28517 -0.53251 0.62913 0.68255 -0.32736 -1.92809 0.77516 0.77140 -2.12594 -0.76682 0.20059 1.41455 -0.77156 0.20201 0.30457 -1.03153 0.33552 -0.92748 0.78741 0.38698 -0.28690 -0.08498 -0.01811 0.10216 -0.28047 0.14158 0.31023 0.20079 0.00496 -0.11623 -0.46380 0.37607 0.53979 0.27809 -0.14156 0.32427 -0.16326 0.12886 -0.18449 0.12141 -0.19284 -0.22737 0.14986 0.53401 0.41270 -0.32927 0.34422 0.55558 0.09244 -0.43928 -0.15173 0.50885 0.51289 0.67972 -0.62478 1.33871 -1.57127 -0.42327 0.44709 -0.73736 -0.02094 -0.64178 -1.63754 -0.62999 1.45626 0.58282 0.39455 -0.36798 1.61807 -0.69453 0.55651 0.16635 0.07154 1.04756 1.13636 0.59814 1.55075 0.57745 -0.10553 -0.10188 -1.25930 1.23977 -0.03790 -0.22261 -0.08091 -0.07412 0.02572 0.01565 -0.06848 -0.01965 -0.00967 0.10135 -0.02956 -0.01165 0.00507 -0.02332 0.03683 -0.01326 -0.01980 0.01097 0.00254 -0.00264 0.05257 -0.05642 -0.00823 0.03278 -0.00844 0.00343 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 -0.0005 0.0291 0.7847 0.7853 -147.7571 -140.4164 -140.6109 0.9520 -0.0402 -0.0104 -4.8290 2.5117 2.3173 0.9520 -0.0402 -0.0104 -0.3151 2.4997 19.9464 -0.7089 0.0075 -13.9746 0.3825 0.4238 10.1351 -7.5404 -4987.1641 -2657.3978 -3024.3536 -48.8212 0.1499 -237.2539 -7.6866 7.8367 -6.6926 -1258.6689 -1256.9177 -951.0110 0.2627 2.5335 -79.3090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:9,10,11,12,13,14,23,24,19,21,20,22,15,17,16,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:56NNCCCCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s7;s8;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424491 0.1894301 0.1771124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 291 291 291 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 19571 LenP2D= 60438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.31D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 294 294 294 294 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -965.136912493924 -965.342341152859 -0.205428658935 -965.670892889110 -0.328551736251 -965.671143286364 -0.000250397254 -965.678303688137 -0.007160401773 -965.678801572955 -0.000497884818 -965.678853746397 -0.000052173442 -965.678686678732 0.000167067666 -965.678696503717 -0.000009824985 -965.678692877907 0.000003625810 -965.678697804913 -0.000004927006 -965.678697900919 -0.000000096007 -965.678697902597 -0.000000001677 -965.678697902746 -0.000000000150 -965.678697902867 -0.000000000121 -965.678697903 15 9.613318737504e+02 -6.632556260527e+03 2.510444356937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -2.16363225e-04 1.14444806e-02 3.08741276e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004107355 0.005340512 -0.006557781 0.004172571 -0.005871965 -0.006109881 -0.001119113 -0.009594326 -0.012773875 0.001194763 0.008699966 -0.013497389 0.003070632 -0.005356285 0.003279216 -0.003044787 0.005624648 0.002776356 0.002675248 -0.001048992 -0.011495683 -0.002742762 0.000194396 -0.011451175 -0.003040411 0.003329692 -0.000484815 0.003265658 -0.001598123 -0.001099513 0.002231826 0.000762880 -0.004587537 0.003063698 -0.003338247 -0.000120160 -0.003238033 0.001499126 -0.001212354 -0.002253994 -0.000995170 -0.004493059 0.000455592 -0.005453817 0.001838056 -0.000455846 0.005583906 0.001452102 0.001753556 0.004035334 -0.004756874 -0.001701947 -0.004354935 -0.004471347 -0.001485685 -0.006122934 0.007866074 0.001425465 0.006602308 0.007495591 -0.000996947 0.010802497 -0.000360732 0.001031021 -0.010780454 0.000451757 -0.003354044 0.006148214 0.007660219 0.003330478 -0.005574783 0.008015083 0.007478198 -0.008500781 0.013425111 -0.007383337 0.009475845 0.012698541 -0.000568271 -0.004109124 0.002065342 0.000516484 0.004316919 0.001775542 0.001756834 0.005255814 -0.000586253 -0.007437189 -0.002072444 -0.004824322 0.000527003 -0.003236761 0.006597739 0.003930858 -0.003994752 -0.001221396 -0.000861216 0.005513553 -0.000795751 -0.007600439 -0.000654029 -0.002224883 -0.000959802 -0.001098688 0.009028102 -0.006802400 0.000037138 -0.003251375 0.005099315 -0.001250245 -0.002441568 -0.001630900 -0.005266436 -0.000293939 0.007441087 0.001747927 -0.004934135 -0.000667382 0.003661419 0.006317238 -0.003945037 0.003844941 -0.001540377 0.000720056 -0.005629484 -0.000326278 0.007603006 0.000521590 -0.002245935 0.000956580 0.001719558 0.008957855 0.006788591 -0.000328885 -0.003257612 -0.005088024 0.001084177 -0.002514511 -0.000504080 -0.003955147 0.001333357 0.000483990 0.004084918 0.000951227 0.000528338 0.000358723 -0.004060050 -0.000477865 -0.000730044 -0.004038048 -0.000933726 -0.002273089 0.004661390 0.000925512 0.002613478 0.004484013 -0.000963638 0.005419966 -0.000394527 0.000951033 -0.005433405 0.000021188 -0.002121549 0.003182824 0.004521587 0.002108389 -0.002838922 0.004750449 0.013497389 0.004786612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.690744704613 -965.690757095211 -0.000012390598 -965.690757066760 0.000000028451 -965.690757121028 -0.000000054268 -965.690757124685 -0.000000003658 -965.690757125541 -0.000000000856 -965.690757125516 0.000000000025 -965.690757125556 -0.000000000040 -965.690757126 8 9.603818581937e+02 -6.569917472947e+03 2.479694674426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967328 -13.967250 -9.932565 -9.932503 -9.923837 -9.923677 -9.903912 -9.903781 -9.901564 -9.901497 -9.901317 -9.901255 -9.901057 -9.901001 -9.897971 -9.897903 -9.896980 -9.896949 -9.876933 -9.876788 -9.873859 -9.873756 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15928 0.83102 0.81835 0.79831 1.02015 0.97977 1.06184 0.22203 0.19892 0.26005 1.15928 0.83102 0.81803 0.79794 1.02058 0.96727 1.07481 0.22264 0.18158 0.27839 1.17436 0.81387 0.72280 0.67651 0.85008 0.81881 0.91957 0.06024 0.10338 0.18283 1.17436 0.81387 0.72277 0.67602 0.85050 0.82372 0.91426 0.06078 0.11197 0.17183 1.17447 0.81407 0.73795 0.44901 0.79042 0.87223 0.85357 0.01345 -0.02064 0.05383 1.17447 0.81407 0.73792 0.44905 0.79041 0.87364 0.85215 0.01320 -0.01913 0.05284 1.17442 0.81385 0.75385 0.42250 0.76811 0.91048 0.89747 0.19823 -0.23169 -0.22432 1.17442 0.81385 0.75382 0.42313 0.76783 0.91271 0.89529 0.19715 -0.24908 -0.20406 1.17428 0.81424 0.72537 0.69666 0.88391 0.91143 0.90552 0.16886 0.21163 0.18819 1.17427 0.81425 0.72691 0.68423 0.92126 0.91668 0.86418 0.23451 0.22418 0.14051 1.17427 0.81422 0.72547 0.70564 0.92181 0.86495 0.91476 0.24103 0.14262 0.22620 1.17428 0.81424 0.72544 0.69651 0.88405 0.91204 0.90476 0.16905 0.21573 0.18337 1.17427 0.81425 0.72693 0.68368 0.92102 0.91500 0.86569 0.23335 0.22110 0.14375 1.17427 0.81423 0.72543 0.70595 0.92187 0.86445 0.91552 0.24133 0.14173 0.22712 1.17438 0.81396 0.75147 0.54888 0.77495 0.93458 0.90551 0.21305 0.20157 0.07231 1.17438 0.81396 0.75140 0.54866 0.77482 0.93677 0.90344 0.21427 0.20544 0.06831 1.17439 0.81400 0.75074 0.56549 0.77384 0.91261 0.92616 0.23755 0.08234 0.21868 1.17439 0.81400 0.75063 0.56613 0.77376 0.91536 0.92384 0.23882 0.09018 0.20825 1.17441 0.81412 0.75390 0.53085 0.77175 0.91168 0.92268 0.23443 -0.02527 0.16634 1.17441 0.81412 0.75389 0.53078 0.77167 0.91463 0.91984 0.23618 -0.02109 0.16068 1.17442 0.81414 0.75389 0.52930 0.76960 0.93216 0.90237 0.22711 0.15732 -0.02180 1.17442 0.81414 0.75385 0.52970 0.76911 0.93462 0.90035 0.22666 0.15685 -0.02069 1.17442 0.81417 0.75399 0.54001 0.77558 0.91626 0.91122 0.23850 0.04878 0.07649 1.17442 0.81417 0.75398 0.54003 0.77519 0.91638 0.91151 0.23829 0.03420 0.09127 0.51686 0.24526 0.51676 0.24600 0.50508 0.22202 0.50500 0.22175 0.51163 0.25549 0.51075 0.28785 0.51156 0.27926 0.50961 0.26501 0.51284 0.27802 0.51077 0.27904 0.51113 0.28581 0.51082 0.28105 0.50977 0.26179 0.51164 0.25652 0.51074 0.28779 0.51167 0.27830 0.50965 0.26519 0.51279 0.27846 0.51074 0.27948 0.51114 0.28565 0.51080 0.28061 0.50977 0.26167 0.51679 0.25214 0.51681 0.25326 0.51536 0.23241 0.51527 0.23066 0.51665 0.25849 0.51665 0.25848 0.51640 0.26068 0.51640 0.26061 0.51613 0.25814 0.51613 0.25809 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.349713 -0.351549 -0.322452 -0.320089 0.261633 0.261366 0.517091 0.514932 -0.680090 -0.700984 -0.730979 -0.679470 -0.699045 -0.731901 -0.390662 -0.391446 -0.455805 -0.455367 -0.254885 -0.255111 -0.238501 -0.239012 -0.249416 -0.249422 0.237882 0.237232 0.272903 0.273248 0.232877 0.201397 0.209185 0.225384 0.209132 0.210192 0.203063 0.208131 0.228436 0.231843 0.201467 0.210032 0.225166 0.208748 0.209776 0.203209 0.208597 0.228561 0.231066 0.229926 0.252221 0.254070 0.224861 0.224866 0.222913 0.222981 0.225728 0.225778 0.00000 -8.87794647e-04 1.11783475e-02 1.93488693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0023 0.0284 0.4918 0.4926 -148.9107 -139.8859 -140.7949 1.4614 0.0120 -0.0784 -5.7135 3.3113 2.4022 1.4614 0.0120 -0.0784 -0.2677 2.3638 28.0803 -1.3697 0.8081 -10.9373 0.7314 0.7758 9.4353 -9.4512 -5112.3109 -3175.9808 -2746.5996 2.3297 -4.2002 -233.6992 8.8256 5.6328 10.2953 -1367.0577 -1233.2860 -984.6690 6.6908 1.3772 -77.6113 0 -965.6907571 4.702E-9 9.844E-6 -4.2478649,2.4618519,1.786013,1.086546,0.0088948,-0.0582674 C01 [X(C22H32N2)] -0.0008878 0.0111783 0.1934887 @ -0.000011460 0.000000724 -0.000021447 0.000035646 -0.000038405 -0.000008154 0.000009200 -0.000004383 -0.000005693 -0.000011900 0.000037856 -0.000014492 0.000009837 -0.000002027 -0.000014772 -0.000022483 0.000028351 0.000018301 -0.000010742 0.000016621 0.000013902 0.000019389 -0.000005498 0.000031396 0.000005402 0.000001077 -0.000025623 -0.000014159 0.000002043 0.000015591 -0.000009969 0.000019327 0.000011458 -0.000002561 0.000016969 -0.000007260 0.000018745 0.000002118 0.000010757 0.000005050 -0.000023050 0.000020576 -0.000001871 -0.000001539 0.000000842 0.000004068 -0.000009835 -0.000003294 0.000006787 -0.000014261 -0.000004859 -0.000006031 0.000002306 -0.000011037 0.000001829 -0.000001860 -0.000006175 -0.000006011 -0.000011724 -0.000002371 -0.000002249 0.000004967 0.000005887 -0.000002054 -0.000005410 -0.000003680 0.000002917 -0.000001467 -0.000004301 -0.000006563 0.000002761 -0.000002603 0.000004974 0.000007684 0.000006069 0.000003143 -0.000011413 0.000000505 -0.000001401 0.000004868 0.000008546 -0.000004655 -0.000002817 0.000000230 0.000001564 0.000006761 -0.000001138 -0.000007781 0.000006874 0.000005946 -0.000001683 -0.000000229 0.000003751 0.000002378 0.000007147 -0.000007317 0.000008020 0.000000883 -0.000002671 0.000004783 0.000006259 -0.000003465 -0.000004098 0.000003247 -0.000011045 -0.000003373 -0.000000865 -0.000008465 -0.000000122 0.000002702 -0.000011147 -0.000005757 -0.000014155 0.000005864 0.000005241 -0.000012902 0.000010121 0.000000954 -0.000006248 0.000002145 0.000000525 -0.000000409 -0.000002106 -0.000012955 0.000001047 0.000004687 0.000002600 -0.000003444 0.000004777 0.000007915 -0.000000892 -0.000001946 0.000001390 0.000003573 -0.000000675 0.000003986 0.000002078 -0.000000575 -0.000000504 0.000001721 -0.000000998 -0.000004597 -0.000004050 -0.000000940 0.000001203 0.000004402 0.000003519 -0.000001580 -0.000001375 0.000000573 -0.000002995 -0.000000138 -0.000001163 -0.000002259 -0.000006747 0.000000270 0.000005543 -0.000000114 0.000004569 -0.000007028 -0.000002412 -0.000000288 0.000001316 -0.000001179 0.000001158 -0.000005566 -0.000005518 -0.000001741 292.24879999999985 AuxInfo=1/0/N:9,10,11,12,13,14,23,24,19,21,20,22,15,17,16,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:56NNCCCCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s7;s8;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296743 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,23,24,19,21,20,22,15,17,16,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:56NNCCCCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s7;s8;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20361.inp" -scrdir="/scratch/" chk=000296743-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 000296743 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000462 0.000093 0.061110 0.023108 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.488537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2164.1501345623 304 704 304 89 89 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 56 56 56 1.00e+00 60 F C22H32N2 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 0 292.24879999999985 AuxInfo=1/0/N:9,10,11,12,13,14,23,24,19,21,20,22,15,17,16,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:56NNCCCCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s7;s8;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424491 0.1894301 0.1771124 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= 21736 NPrTT= 108480 LenC2= 19571 LenP2D= 60438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.31D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 294 294 294 294 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -965.173478834063 -965.369824584558 -0.196345750495 -965.683406678817 -0.313582094259 -965.683929252053 -0.000522573236 -965.690295097491 -0.006365845439 -965.690685841294 -0.000390743803 -965.690739974181 -0.000054132887 -965.690489250910 0.000250723271 -965.690495804319 -0.000006553409 -965.690492676217 0.000003128102 -965.690497150240 -0.000004474023 -965.690497231415 -0.000000081175 -965.690497232329 -0.000000000914 -965.690497232617 -0.000000000288 -965.690497232689 -0.000000000072 -965.690497233 15 9.603829312386e+02 -6.569918138450e+03 2.479694575417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 800000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.37D+02 7.86D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 9.46D+01 1.82D+00. 168 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 2.91D-01 5.06D-02. 168 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 7.55D-05 7.82D-04. 74 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.15D-08 6.53D-06. 4 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.24D-12 6.50D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.81D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 751 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.358 -3.552 269.528 -0.399 0.014 250.802 308.642 -1.823 502.779 -1.335 0.217 475.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12716.200S 2018-04-22T08:59:38.000+02:00 -13.96730 -13.96723 -9.93255 -9.93249 -9.92384 -9.92367 -9.90391 -9.90378 -9.90157 -9.90149 -9.90132 -9.90126 -9.90106 -9.90100 -9.89798 -9.89791 -9.89698 -9.89696 -9.87693 -9.87679 -9.87385 -9.87374 -9.86885 -9.86878 -0.82794 -0.80894 -0.76863 -0.76788 -0.72097 -0.69509 -0.67398 -0.66881 -0.66811 -0.66593 -0.62171 -0.61258 -0.60583 -0.60541 -0.60388 -0.56407 -0.54086 -0.53732 -0.52608 -0.50874 -0.48821 -0.48684 -0.46042 -0.45404 -0.43009 -0.41876 -0.40933 -0.40920 -0.40155 -0.39464 -0.38854 -0.38575 -0.38360 -0.37885 -0.37014 -0.36683 -0.36624 -0.36473 -0.36049 -0.33913 -0.33861 -0.33202 -0.32838 -0.32461 -0.32418 -0.32115 -0.31591 -0.31097 -0.30933 -0.30886 -0.30107 -0.29573 -0.29452 -0.29082 -0.28664 -0.27954 -0.27806 -0.27315 -0.27277 -0.22468 -0.22117 -0.21603 -0.20831 -0.16783 -0.15337 -0.03771 -0.03642 -0.02999 -0.02686 0.06661 0.07057 0.08129 0.09256 0.09587 0.10341 0.10506 0.11062 0.11154 0.11248 0.12111 0.12180 0.12207 0.12720 0.13273 0.13538 0.13594 0.13618 0.14279 0.14400 0.14902 0.15143 0.15527 0.16128 0.16253 0.16732 0.16757 0.17304 0.17396 0.17710 0.18357 0.18404 0.18991 0.19202 0.19444 0.20079 0.20571 0.20918 0.21567 0.21815 0.22110 0.22309 0.22324 0.23493 0.23598 0.24268 0.25134 0.25171 0.25751 0.26112 0.27251 0.27343 0.27530 0.27774 0.28273 0.28363 0.29123 0.29284 0.29458 0.29759 0.31398 0.31605 0.31988 0.32506 0.33003 0.33801 0.34147 0.35172 0.35232 0.35791 0.37017 0.37085 0.37664 0.37738 0.37807 0.38231 0.38491 0.38628 0.38844 0.38852 0.39130 0.40087 0.40161 0.40672 0.41314 0.41943 0.41988 0.42122 0.42831 0.43221 0.44191 0.44612 0.44619 0.45469 0.46583 0.47260 0.47690 0.48867 0.49653 0.50211 0.51044 0.51869 0.52081 0.53478 0.54634 0.56909 0.58168 0.59224 0.60792 0.61009 0.61827 0.62304 0.63011 0.63282 0.63744 0.64173 0.65736 0.67470 0.68457 0.69035 0.70685 0.71550 0.72219 0.74470 0.75573 0.76731 0.79726 0.80757 0.82491 0.84036 0.86042 0.88395 0.91145 0.91894 0.92074 0.93014 0.93238 0.94330 0.94621 0.97585 0.97901 0.98533 0.99384 1.00627 1.01031 1.01745 1.02014 1.02831 1.05857 1.07043 1.07776 1.07840 1.08018 1.09107 1.09921 1.10469 1.11118 1.11250 1.12831 1.13480 1.14825 1.15252 1.16141 1.16289 1.17832 1.19755 1.20591 1.21870 1.22407 1.22967 1.24171 1.25325 1.29258 1.29711 1.30801 1.32353 1.32821 1.35061 1.36147 1.39263 1.43426 1.46364 1.48515 1.55028 1.55145 1.57111 1.66200 22.32589 22.37523 22.51541 22.52480 22.55375 22.56512 22.56917 22.57646 22.63693 22.65122 22.65178 22.65224 22.65381 22.65835 22.66377 22.67816 22.69428 22.69738 22.73010 22.73855 22.79419 22.80113 31.56298 31.58561 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.349745 -0.351665 -0.322377 -0.319975 0.261598 0.261692 0.516999 0.514912 -0.679813 -0.700828 -0.730966 -0.679332 -0.699063 -0.731878 -0.390513 -0.391254 -0.455770 -0.455398 -0.254846 -0.255043 -0.238604 -0.239124 -0.249385 -0.249370 0.237853 0.237233 0.272852 0.273192 0.232765 0.201357 0.209098 0.225325 0.209058 0.210193 0.203053 0.208125 0.228441 0.231742 0.201437 0.209949 0.225125 0.208704 0.209766 0.203188 0.208558 0.228551 0.230991 0.229789 0.252188 0.254051 0.224866 0.224843 0.222942 0.223013 0.225726 0.225774 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.076893 -0.078473 -0.084524 -0.082743 0.261598 0.261692 0.516999 0.514912 -0.036593 -0.056253 -0.091348 -0.036203 -0.055468 -0.091580 -0.159522 -0.161465 -0.203582 -0.201347 -0.029980 -0.030200 -0.015662 -0.016111 -0.023659 -0.023595 0.00000 -6.49698376e-04 -1.23870984e-03 1.94355002e-01 2.15357743e+02 -3.55193812e+00 2.69527795e+02 -3.99211282e-01 1.44632702e-02 2.50802167e+02 -21.4637 -15.2092 -13.2354 -9.2764 -0.0008 -0.0006 -0.0005 10.6630 20.7462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7843 8.7279 20.4817 40.3553 46.6101 51.0475 58.9237 70.5857 78.2404 111.8666 161.3356 165.6364 176.1127 203.5145 205.8293 215.1797 218.5289 236.7676 241.5125 246.6166 257.7094 260.0493 272.9089 273.9012 333.3797 343.7293 368.0914 368.9577 398.5693 403.6164 405.5420 434.1667 436.2392 462.3388 466.7426 481.0322 487.0700 519.8287 538.2799 566.7334 593.6124 606.4856 616.0299 616.6011 669.5138 705.2146 706.4712 739.8544 741.9333 759.1472 765.6314 779.3687 849.5654 852.4539 853.3930 891.8241 892.2003 907.5190 910.4698 916.9726 921.3105 935.5286 936.1015 936.8242 940.0335 971.4840 973.6860 984.3225 989.6852 989.9302 992.4550 993.7696 1015.1250 1015.4246 1023.9137 1025.9261 1027.5932 1032.3446 1075.1060 1076.3522 1119.6951 1124.3504 1158.2651 1170.1861 1170.6490 1175.2885 1188.6278 1189.4668 1208.4911 1211.7637 1219.8357 1231.2268 1232.3763 1236.3650 1244.9374 1287.1435 1297.0490 1302.1373 1341.1426 1342.7064 1366.9043 1367.2135 1369.0938 1369.5065 1383.1651 1384.4722 1392.8217 1393.3945 1435.4997 1437.5242 1443.9549 1446.5097 1451.7277 1452.8794 1458.3487 1458.4577 1465.6847 1466.6817 1475.9784 1476.5918 1478.5444 1479.3631 1482.6802 1483.7960 1493.2913 1494.3270 1588.0994 1588.6885 1607.0487 1607.3065 2968.9538 2969.0005 2972.2112 2972.4053 2980.9949 2981.9442 3031.4659 3040.5241 3061.2548 3061.7095 3066.4124 3066.7156 3073.7546 3075.1731 3080.4411 3080.8232 3085.0105 3085.1619 3090.7428 3090.8830 3114.7798 3115.0264 3118.8406 3119.3827 3132.0476 3132.5737 3141.1504 3141.5698 3159.0921 3159.2724 3452.0156 3455.9656 2.7458 2.9606 3.6592 3.7052 4.6404 3.4741 3.8589 3.7247 3.7639 2.8340 3.4789 1.3025 1.3928 2.8026 2.0995 1.9189 3.3640 1.9048 1.2674 1.2501 1.2300 1.2872 2.5478 2.5806 2.2827 2.2860 2.4980 2.4721 2.5914 2.7735 2.8038 1.6095 2.1205 2.4774 2.8862 2.9983 2.8443 2.7130 1.7373 2.8754 3.9391 4.2782 6.3170 6.3632 4.0698 1.5988 1.6287 3.3848 3.4921 3.5987 2.1279 2.4760 2.1176 1.3011 1.3759 1.7399 1.7417 1.5028 1.9649 1.7508 1.5521 1.8367 1.2446 1.2316 1.9865 1.3934 1.3922 2.6444 5.3350 5.5274 1.3572 1.4566 1.3969 1.4056 1.9428 1.8156 1.6300 1.8726 1.7681 1.7362 3.4659 3.5838 2.1531 1.1388 1.0552 2.3069 1.1259 1.1359 2.3825 2.6502 2.0656 2.6883 2.8942 1.5133 2.5084 1.4397 1.5979 1.5028 1.3122 1.3653 1.2127 1.2116 1.2388 1.2419 4.7331 4.3695 1.2402 1.2374 1.8436 1.9703 1.1765 1.1309 1.0974 1.1359 1.0509 1.0512 1.0541 1.0537 1.0919 1.1301 1.8805 2.0816 1.1201 1.1294 1.0625 1.0602 5.8774 5.8787 5.9838 5.9585 1.0358 1.0358 1.0355 1.0355 1.0357 1.0355 1.0838 1.0858 1.0985 1.0984 1.0990 1.0988 1.0980 1.0981 1.0998 1.0998 1.1000 1.0998 1.0997 1.0997 1.0846 1.0845 1.0868 1.0867 1.0914 1.0915 1.0960 1.0960 1.1014 1.1013 1.0740 1.0740 0.0006 0.0001 0.0009 0.0036 0.0059 0.0053 0.0079 0.0109 0.0136 0.0209 0.0534 0.0211 0.0255 0.0684 0.0524 0.0523 0.0947 0.0629 0.0436 0.0448 0.0481 0.0513 0.1118 0.1141 0.1495 0.1591 0.1994 0.1983 0.2425 0.2662 0.2717 0.1788 0.2378 0.3120 0.3704 0.4088 0.3976 0.4319 0.2966 0.5441 0.8178 0.9272 1.4124 1.4254 1.0748 0.4685 0.4789 1.0916 1.1326 1.2219 0.7349 0.8861 0.9005 0.5571 0.5904 0.8153 0.8169 0.7292 0.9597 0.8674 0.7762 0.9471 0.6426 0.6368 1.0342 0.7748 0.7776 1.5095 3.0788 3.1914 0.7876 0.8476 0.8481 0.8539 1.2000 1.1259 1.0141 1.1758 1.2041 1.1851 2.5602 2.6693 1.7019 0.9188 0.8520 1.8775 0.9372 0.9469 2.0500 2.2928 1.8109 2.4011 2.5898 1.3629 2.2906 1.4053 1.5838 1.5013 1.3906 1.4502 1.3350 1.3344 1.3681 1.3723 5.3351 4.9346 1.4176 1.4155 2.2383 2.3990 1.4453 1.3941 1.3626 1.4128 1.3168 1.3174 1.3342 1.3355 1.4015 1.4517 2.4221 2.6842 1.4507 1.4650 1.3960 1.3948 8.7336 8.7420 9.1052 9.0695 5.3793 5.3795 5.3898 5.3906 5.4223 5.4250 5.8680 5.9141 6.0653 6.0663 6.0883 6.0887 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