Gaussian 09 GINC-KIMIK2024 CBGUSER 000052892 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,10,11,19,18,16,15,14,12,9,7,8,5,13,6,4,3,2,1/E:(3,4)/CRV:16.3,18.2/rA:54ONN2CCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s2;s7;s4;s4;s9;s1s8;s12;s14;s15;s13;s16;s18;s19;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16878.inp" -scrdir="/scratch/" chk=000052892.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052892 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 51 5 6 8 4 6 5 10 11 21 22 7 9 23 24 13 25 26 12 27 28 29 30 31 32 33 34 14 35 36 17 37 15 38 39 16 40 41 18 42 43 44 45 46 19 47 48 20 49 50 52 53 54 1.4264 0.9725 1.4426 1.3692 1.4393 1.5009 1.3099 1.5502 1.5306 1.5279 1.0949 1.0958 1.4974 1.5254 1.0968 1.0938 1.5266 1.0974 1.0944 1.5317 1.0978 1.0961 1.0959 1.0961 1.0952 1.0959 1.0951 1.096 1.5308 1.0967 1.0967 1.5228 1.0957 1.53 1.0967 1.0965 1.5317 1.0971 1.0968 1.5319 1.0976 1.0974 1.0943 1.0953 1.0956 1.5287 1.097 1.0971 1.5211 1.0961 1.096 1.0946 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 5 5 6 4 3 3 3 5 5 10 2 2 2 4 4 21 2 2 3 6 6 6 9 9 23 2 2 2 13 13 25 7 7 7 12 12 27 4 4 4 29 29 30 4 4 4 32 32 33 9 9 9 14 14 35 1 1 1 8 8 17 12 12 12 15 15 38 14 14 14 16 16 40 15 15 15 18 18 42 13 13 13 44 44 45 16 16 16 19 19 47 18 18 18 20 20 49 19 19 19 52 52 53 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 51 6 8 8 6 5 10 11 10 11 11 4 21 22 21 22 22 3 7 7 9 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 8 17 37 17 37 37 15 38 39 38 39 39 16 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 52 53 54 53 54 54 107.5746 109.4524 121.346 127.9177 104.5189 106.8685 107.8257 108.2308 111.4973 111.6057 110.6122 101.2823 111.7441 110.277 112.6979 111.9053 108.8041 116.7869 122.4438 120.7673 111.0141 108.2159 110.3118 109.746 110.4671 106.9742 109.8638 109.8961 109.854 110.0294 110.635 106.5097 112.5365 109.3518 110.0372 109.2227 109.4581 106.0217 111.075 111.1687 111.1415 107.1782 108.0782 108.0348 111.1013 111.1577 111.1013 108.1193 107.0967 108.1007 111.2454 109.3901 109.5682 109.5615 109.7582 107.2291 108.6305 108.6476 107.6166 111.1922 111.4104 109.236 111.2208 109.4453 109.9131 109.6022 109.3911 107.1798 113.4775 109.1445 109.5166 108.6546 109.0853 106.7396 115.867 108.4436 108.7043 108.3421 108.7789 106.2921 111.3216 110.5134 110.9412 108.4557 108.7913 106.6678 113.479 108.8923 108.8533 109.4789 109.1913 106.7237 111.3711 109.8124 109.7692 109.2337 109.2982 107.2624 111.0018 110.2395 111.0058 108.0845 108.3254 108.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 6 6 6 4 4 3 3 3 10 10 10 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 10 10 10 2 2 2 3 3 3 6 6 6 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 35 35 35 36 36 36 1 1 1 8 8 8 37 37 37 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 4 4 4 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 17 37 4 21 22 4 21 22 3 7 3 7 13 25 26 13 25 26 5 10 11 2 7 2 21 22 2 21 22 2 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 1 17 37 1 17 37 1 17 37 14 35 36 14 35 36 14 35 36 15 38 39 15 38 39 15 38 39 44 45 46 44 45 46 44 45 46 16 40 41 16 40 41 16 40 41 18 42 43 18 42 43 18 42 43 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 52 53 54 52 53 54 52 53 54 179.3203 -59.589 58.5739 9.4902 129.7012 -109.1472 177.5161 -62.2729 58.8788 -5.7841 173.7007 -172.8047 6.6802 105.6819 -15.5189 -132.3909 -88.6758 150.1234 33.2514 7.3051 -112.6783 127.6353 -1.3071 179.1988 -10.1165 -129.649 107.3421 107.4793 -12.0533 -135.0622 -128.2615 112.2059 -10.803 -59.3454 59.9066 -179.7152 -176.3619 -57.1099 63.2682 58.8216 178.0736 -61.5483 60.3106 -179.2388 -58.8118 177.6363 -61.9132 58.5139 -57.6089 62.8417 -176.7313 -89.7306 149.7763 33.0626 89.7343 -30.7588 -147.4726 -177.5818 -56.0114 60.0584 -57.9988 63.5715 179.6413 59.7148 -178.7148 -62.6451 -80.4686 160.0188 37.9069 40.6522 -78.8604 159.0277 158.0708 38.5582 -83.5537 -178.7605 -57.5843 59.6969 59.5957 -179.2281 -61.9469 -56.0746 65.1016 -177.6172 178.6875 -60.0645 57.3904 57.6116 178.8597 -63.6854 -59.8809 61.3672 178.8221 179.0826 58.4935 -59.611 -61.415 177.9959 59.8914 61.9496 -58.6395 -176.744 176.2959 54.9682 -61.5521 55.1396 -66.1881 177.2916 -62.1023 176.5701 60.0497 -176.4188 -54.3884 60.7702 -54.8171 67.2133 -177.628 61.19 -176.7796 -61.621 177.4268 -60.3705 55.6212 55.3425 177.5452 -66.4631 -59.8015 62.4012 178.3929 -179.6798 -58.5499 59.1382 58.4436 179.5736 -62.7383 -58.0628 63.0671 -179.2448 -60.2381 -179.9696 60.304 178.2945 58.5629 -61.1634 61.2185 -58.5131 -178.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 315 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 13811 LenP2D= 41873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.14D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00146 0.00218 0.00335 0.00348 0.00359 0.00367 0.00375 0.00387 0.00402 0.00420 0.00464 0.00486 0.00488 0.00680 0.00792 0.01031 0.01828 0.02185 0.03442 0.03449 0.03459 0.03468 0.03518 0.03602 0.03696 0.04311 0.04381 0.04417 0.04594 0.04752 0.04800 0.04803 0.04809 0.04816 0.04839 0.04870 0.04927 0.05176 0.05492 0.05535 0.05549 0.05574 0.05590 0.05599 0.05616 0.05666 0.05679 0.05711 0.05784 0.05867 0.07581 0.08151 0.08289 0.08439 0.08444 0.08450 0.08454 0.08473 0.08487 0.08948 0.09426 0.09465 0.09929 0.12226 0.12273 0.12282 0.12293 0.12306 0.12314 0.12495 0.12977 0.13187 0.13946 0.15761 0.15867 0.15978 0.15994 0.16001 0.16002 0.16007 0.16014 0.16041 0.16050 0.16082 0.16247 0.16419 0.16901 0.18991 0.19530 0.21259 0.21798 0.21882 0.21907 0.21917 0.22015 0.22076 0.22545 0.23321 0.24789 0.25335 0.25621 0.28475 0.29108 0.29248 0.29262 0.29296 0.29396 0.29488 0.29644 0.29686 0.30165 0.30207 0.30415 0.30862 0.31544 0.33264 0.33750 0.33927 0.33956 0.33981 0.34001 0.34007 0.34021 0.34035 0.34043 0.34055 0.34060 0.34066 0.34097 0.34099 0.34108 0.34125 0.34133 0.34139 0.34144 0.34155 0.34170 0.34178 0.34214 0.34221 0.34246 0.34259 0.34279 0.34283 0.34343 0.34357 0.34389 0.34934 0.36021 0.39051 0.42020 0.43308 0.46435 0.52791 0.61618 RFO step: Lambda=-1.65766047D-08. 1 2 3 0.00136839 0.00000118 0.00000000 0.00000062 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.79803 1.87229 2.81034 2.66013 2.75963 2.87050 2.49693 2.98251 2.91475 2.92424 2.08904 2.09237 2.85686 2.93558 2.08555 2.09533 2.92643 2.09195 2.09012 2.91848 2.09265 2.09639 2.08703 2.08743 2.09158 2.08649 2.09175 2.08865 2.91998 2.09937 2.09765 2.90881 2.10213 2.92036 2.09732 2.09842 2.92022 2.09817 2.09851 2.92028 2.09802 2.09845 2.09014 2.09102 2.08844 2.92115 2.09844 2.09839 2.91782 2.09617 2.09640 2.09116 2.08941 2.09117 1.90575 1.88989 2.13878 2.20242 1.87015 1.83912 1.90518 1.88241 1.95551 1.94402 1.93346 1.78749 1.92567 1.93278 1.96482 1.95726 1.89459 2.02175 2.12069 2.13912 1.97327 1.86563 1.93503 1.90478 1.90887 1.87297 2.01420 1.90090 1.90791 1.87552 1.88872 1.87145 1.96098 1.89184 1.92237 1.91837 1.91122 1.85606 1.92015 1.92993 1.93655 1.88509 1.89644 1.89450 1.91976 1.93499 1.92851 1.89877 1.88544 1.89532 1.97789 1.90913 1.90587 1.90679 1.90637 1.85368 1.84240 1.93696 1.91076 1.95555 1.89791 1.91836 1.97555 1.90611 1.90900 1.90870 1.90686 1.85365 1.98004 1.90701 1.90636 1.90620 1.90664 1.85332 1.97788 1.90669 1.90746 1.90748 1.90663 1.85358 1.93941 1.93922 1.92749 1.87631 1.89439 1.88509 1.97909 1.90777 1.90846 1.90558 1.90542 1.85329 1.97231 1.90484 1.90486 1.91207 1.91196 1.85404 1.93681 1.94736 1.93693 1.88140 1.87735 1.88118 3.12411 -1.03666 1.08399 -0.15724 1.93809 -2.24708 -2.97649 -0.88117 1.21686 0.10065 -3.10079 2.90501 -0.29644 1.37861 -0.73185 -2.77144 -1.38107 2.79166 0.75207 -0.11209 -2.21525 1.96604 0.01232 -3.06872 0.16116 -1.90670 2.23383 2.23095 0.16308 -1.97957 -1.87544 2.33988 0.19723 -1.03549 1.04534 -3.13465 -3.06575 -0.98493 1.11827 1.03480 3.11563 -1.06436 1.00398 3.10479 -1.07614 3.01402 -1.16836 0.93389 -1.08006 1.02075 3.12301 -1.33913 2.84777 0.81174 1.73854 -0.35774 -2.39378 -3.14123 -1.01785 1.00618 -1.06749 1.05590 3.07992 0.97669 3.10007 -1.15909 -1.21478 2.95807 0.83403 0.90939 -1.20095 2.95819 2.92504 0.81470 -1.30934 3.10174 -1.04928 0.97249 0.99356 3.12572 -1.13570 -1.03937 1.09279 3.11456 3.11071 -1.04165 0.98015 0.97724 3.10807 -1.15331 -1.04350 1.08732 3.10913 3.13954 1.05119 -1.04033 -1.08892 3.10591 1.01440 1.02335 -1.06500 3.12667 3.11891 0.98758 -1.03285 0.98953 -1.14180 3.12095 -1.03253 3.11933 1.09890 3.12058 -1.03134 0.98985 -1.03082 1.10044 3.12163 0.98932 3.12058 -1.14142 3.13136 -1.02138 1.00062 1.00054 3.13098 -1.13020 -1.02063 1.10981 3.13182 3.13318 -1.01798 1.00128 1.00151 3.13354 -1.13038 -1.01758 1.11445 3.13371 -1.04375 3.14095 1.04267 3.11146 1.01298 -1.08531 1.08416 -1.01432 -3.11260 0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 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0.00000 -0.00004 -0.00002 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00006 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00014 -0.00014 -0.00013 0.00139 0.00150 0.00148 0.00147 0.00159 0.00156 -0.00073 -0.00083 -0.00084 -0.00094 0.00079 0.00077 0.00082 0.00089 0.00086 0.00091 0.00121 0.00127 0.00125 -0.00035 -0.00024 -0.00155 -0.00163 -0.00160 -0.00169 -0.00177 -0.00174 -0.00167 -0.00176 -0.00173 0.00017 0.00014 0.00014 0.00019 0.00016 0.00015 0.00021 0.00018 0.00017 0.00023 0.00020 0.00017 0.00034 0.00031 0.00029 0.00032 0.00029 0.00027 -0.00003 -0.00003 -0.00009 -0.00014 -0.00014 -0.00020 -0.00004 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00006 0.00008 0.00005 0.00028 0.00029 0.00026 0.00023 0.00024 0.00021 0.00028 0.00029 0.00026 0.00006 0.00003 0.00008 0.00007 0.00004 0.00010 0.00009 0.00006 0.00011 -0.00076 -0.00071 -0.00074 -0.00071 -0.00066 -0.00069 -0.00077 -0.00072 -0.00075 0.00014 0.00013 0.00012 0.00009 0.00008 0.00007 0.00013 0.00012 0.00011 -0.00023 -0.00024 -0.00024 -0.00028 -0.00030 -0.00029 -0.00024 -0.00025 -0.00025 -0.00035 -0.00030 -0.00035 -0.00031 -0.00026 -0.00031 -0.00032 -0.00027 -0.00032 -0.00035 -0.00036 -0.00037 -0.00040 -0.00041 -0.00042 -0.00037 -0.00038 -0.00038 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00013 0.00013 0.00013 -0.00024 -0.00027 -0.00027 -0.00024 -0.00027 -0.00027 -0.00026 -0.00029 -0.00029 2.79808 1.87229 2.81040 2.66014 2.75972 2.87054 2.49688 2.98259 2.91478 2.92416 2.08902 2.09240 2.85687 2.93553 2.08555 2.09533 2.92636 2.09195 2.09014 2.91848 2.09266 2.09638 2.08703 2.08742 2.09159 2.08649 2.09176 2.08865 2.91997 2.09937 2.09765 2.90882 2.10213 2.92037 2.09732 2.09843 2.92021 2.09818 2.09851 2.92025 2.09802 2.09846 2.09014 2.09101 2.08845 2.92116 2.09844 2.09840 2.91783 2.09616 2.09640 2.09115 2.08940 2.09118 1.90569 1.88996 2.13869 2.20241 1.87020 1.83919 1.90505 1.88249 1.95549 1.94399 1.93350 1.78755 1.92568 1.93274 1.96489 1.95717 1.89458 2.02180 2.12054 2.13921 1.97315 1.86572 1.93500 1.90479 1.90891 1.87300 2.01414 1.90085 1.90791 1.87561 1.88877 1.87143 1.96106 1.89179 1.92236 1.91836 1.91118 1.85607 1.92016 1.92986 1.93659 1.88510 1.89645 1.89452 1.91980 1.93496 1.92853 1.89874 1.88546 1.89531 1.97780 1.90912 1.90590 1.90682 1.90638 1.85371 1.84234 1.93697 1.91076 1.95557 1.89793 1.91836 1.97561 1.90612 1.90898 1.90871 1.90682 1.85363 1.98001 1.90705 1.90634 1.90620 1.90667 1.85330 1.97791 1.90670 1.90743 1.90749 1.90663 1.85355 1.93936 1.93923 1.92750 1.87634 1.89440 1.88509 1.97911 1.90778 1.90849 1.90556 1.90541 1.85327 1.97229 1.90485 1.90485 1.91208 1.91198 1.85404 1.93682 1.94737 1.93688 1.88141 1.87734 1.88119 3.12397 -1.03680 1.08386 -0.15585 1.93959 -2.24560 -2.97502 -0.87958 1.21842 0.09992 -3.10162 2.90417 -0.29738 1.37940 -0.73108 -2.77062 -1.38018 2.79252 0.75298 -0.11088 -2.21398 1.96730 0.01197 -3.06896 0.15961 -1.90834 2.23223 2.22926 0.16131 -1.98131 -1.87712 2.33812 0.19550 -1.03532 1.04548 -3.13452 -3.06556 -0.98477 1.11842 1.03501 3.11581 -1.06419 1.00421 3.10499 -1.07597 3.01436 -1.16804 0.93418 -1.07974 1.02104 3.12327 -1.33916 2.84774 0.81165 1.73840 -0.35788 -2.39398 -3.14126 -1.01787 1.00613 -1.06748 1.05592 3.07992 0.97675 3.10015 -1.15903 -1.21450 2.95835 0.83429 0.90962 -1.20071 2.95841 2.92532 0.81499 -1.30908 3.10180 -1.04925 0.97257 0.99363 3.12577 -1.13560 -1.03928 1.09285 3.11467 3.10995 -1.04236 0.97942 0.97653 3.10741 -1.15400 -1.04427 1.08661 3.10838 3.13968 1.05131 -1.04021 -1.08883 3.10599 1.01447 1.02348 -1.06488 3.12678 3.11868 0.98734 -1.03309 0.98925 -1.14210 3.12066 -1.03276 3.11908 1.09865 3.12024 -1.03164 0.98950 -1.03114 1.10018 3.12131 0.98900 3.12031 -1.14174 3.13101 -1.02174 1.00025 1.00014 3.13057 -1.13062 -1.02100 1.10944 3.13143 3.13327 -1.01789 1.00137 1.00160 3.13363 -1.13029 -1.01745 1.11458 3.13384 -1.04399 3.14068 1.04240 3.11122 1.01271 -1.08557 1.08390 -1.01461 -3.11289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.007644 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.803701e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 51 5 6 8 4 6 5 10 11 21 22 7 9 23 24 13 25 26 12 27 28 29 30 31 32 33 34 14 35 36 17 37 15 38 39 16 40 41 18 42 43 44 45 46 19 47 48 20 49 50 52 53 54 1.4807 0.9908 1.4872 1.4077 1.4603 1.519 1.3213 1.5783 1.5424 1.5474 1.1055 1.1072 1.5118 1.5534 1.1036 1.1088 1.5486 1.107 1.106 1.5444 1.1074 1.1094 1.1044 1.1046 1.1068 1.1041 1.1069 1.1053 1.5452 1.1109 1.11 1.5393 1.1124 1.5454 1.1099 1.1104 1.5453 1.1103 1.1105 1.5453 1.1102 1.1105 1.1061 1.1065 1.1052 1.5458 1.1104 1.1104 1.544 1.1092 1.1094 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 5 5 6 4 3 3 3 5 5 10 2 2 2 4 4 21 2 2 3 6 6 6 9 9 23 2 2 2 13 13 25 7 7 7 12 12 27 4 4 4 29 29 30 4 4 4 32 32 33 9 9 9 14 14 35 1 1 1 8 8 17 12 12 12 15 15 38 14 14 14 16 16 40 15 15 15 18 18 42 13 13 13 44 44 45 16 16 16 19 19 47 18 18 18 20 20 49 19 19 19 52 52 53 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 51 6 8 8 6 5 10 11 10 11 11 4 21 22 21 22 22 3 7 7 9 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 8 17 37 17 37 37 15 38 39 38 39 39 16 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 52 53 54 53 54 54 109.1914 108.2828 122.543 126.1893 107.1518 105.3739 109.159 107.854 112.0426 111.384 110.779 102.4158 110.3327 110.7402 112.5761 112.1426 108.5519 115.8375 121.5066 122.5624 113.0602 106.8929 110.8691 109.1359 109.3702 107.3135 115.4054 108.9136 109.3151 107.4595 108.2158 107.2261 112.3556 108.3944 110.1437 109.9142 109.5048 106.3447 110.0165 110.577 110.9564 108.0076 108.658 108.5467 109.9939 110.8666 110.4955 108.7916 108.0279 108.5939 113.3249 109.3849 109.1983 109.251 109.2271 106.2078 105.5619 110.9795 109.4784 112.0448 108.7422 109.914 113.1905 109.2122 109.3778 109.3607 109.255 106.2063 113.448 109.2635 109.2264 109.2172 109.2426 106.1872 113.3239 109.2454 109.2894 109.2904 109.242 106.2026 111.1202 111.1091 110.4373 107.5047 108.5404 108.0079 113.3936 109.3074 109.3467 109.1817 109.1727 106.1859 113.005 109.1394 109.1404 109.5536 109.547 106.2285 110.9711 111.5753 110.9779 107.7962 107.564 107.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 6 6 6 4 4 3 3 3 10 10 10 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 5 5 5 10 10 10 2 2 2 3 3 3 6 6 6 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 35 35 35 36 36 36 1 1 1 8 8 8 37 37 37 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 47 47 47 48 48 48 18 18 18 49 49 49 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 4 4 4 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 17 37 4 21 22 4 21 22 3 7 3 7 13 25 26 13 25 26 5 10 11 2 7 2 21 22 2 21 22 2 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 1 17 37 1 17 37 1 17 37 14 35 36 14 35 36 14 35 36 15 38 39 15 38 39 15 38 39 44 45 46 44 45 46 44 45 46 16 40 41 16 40 41 16 40 41 18 42 43 18 42 43 18 42 43 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 52 53 54 52 53 54 52 53 178.9984 -59.3964 62.108 -9.0091 111.0442 -128.748 -170.5404 -50.4871 69.7207 5.767 -177.6622 166.4446 -16.9846 78.9886 -41.9319 -158.7917 -79.1293 159.9503 43.0905 -6.422 -126.9245 112.6459 0.7061 -175.8249 9.2339 -109.2461 127.9892 127.8239 9.3439 -113.4208 -107.4549 134.0651 11.3004 -59.3292 59.8933 -179.6025 -175.6546 -56.4321 64.0721 59.2898 178.5123 -60.9835 57.5239 177.8915 -61.6584 172.6905 -66.942 53.5082 -61.8827 58.4849 178.9351 -76.7267 163.1653 46.5091 99.6109 -20.497 -137.1532 -179.979 -58.3182 57.65 -61.1624 60.4984 176.4666 55.9602 177.621 -66.4108 -69.6018 169.4848 47.7863 52.104 -68.8095 169.4921 167.5925 46.679 -75.0194 177.7166 -60.1194 55.7193 56.9267 179.0907 -65.0706 -59.5516 62.6124 178.4511 178.2304 -59.6822 56.1586 55.9919 178.0793 -66.0799 -59.7884 62.2991 178.1399 179.8823 60.2285 -59.6064 -62.3904 177.9558 58.1209 58.6336 -61.0201 179.1449 178.7003 56.5841 -59.178 56.6958 -65.4204 178.8175 -59.1594 178.7245 62.9623 178.7963 -59.0914 56.7142 -59.0618 63.0505 178.8561 56.6836 178.7959 -65.3984 179.4138 -58.5208 57.3314 57.3265 179.3919 -64.7559 -58.4777 63.5877 179.4399 179.5177 -58.3259 57.3692 57.3824 179.5388 -64.7661 -58.3031 63.8533 179.5484 -59.8025 179.9633 59.7406 178.2735 58.0393 -62.1834 62.1179 -58.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,17,10,11,19,18,16,15,14,12,9,7,8,5,13,6,4,3,2,1/E:(3,4)/CRV:16.3,18.2/rA:54ONN2CCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s2;s7;s4;s4;s9;s1s8;s12;s14;s15;s13;s16;s18;s19;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5293891 0.0890670 0.0793854 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.8096 -3.8470 -0.4672 3.9589 -131.0734 -123.9353 -126.0320 -9.2406 0.8017 -6.0891 -4.0598 3.0783 0.9815 -9.2406 0.8017 -6.0891 72.7705 -41.9293 0.6888 33.2066 -9.5049 7.1894 23.9841 -6.6608 11.9403 -31.4257 -15937.1006 -2296.2297 -543.1688 -97.3897 139.7009 -195.7392 -47.7948 -8.7432 23.9655 -2859.0357 -2665.4686 -486.3643 -100.6159 70.1818 -43.3208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,17,10,11,19,18,16,15,14,12,9,7,8,5,13,6,4,3,2,1/E:(3,4)/CRV:16.3,18.2/rA:54ONN2CCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s2;s7;s4;s4;s9;s1s8;s12;s14;s15;s13;s16;s18;s19;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5319826 0.0854825 0.0765708 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= 250 250 250 250 251 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 13660 LenP2D= 41345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.19D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 251 251 251 251 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -851.161575122600 -851.301362439136 -0.139787316535 -851.636109412839 -0.334746973704 -850.806389304564 0.829720108275 -851.637602532567 -0.831213228003 -851.739739648433 -0.102137115866 -851.740083751816 -0.000344103382 -851.740431329989 -0.000347578173 -851.740447142282 -0.000015812293 -851.740504417243 -0.000057274961 -851.740504737841 -0.000000320598 -851.740504660970 0.000000076871 -851.740504821119 -0.000000160149 -851.740504846493 -0.000000025374 -851.740504846639 -0.000000000146 -851.740504846672 -0.000000000033 -851.740504846678 -0.000000000006 -851.740504847 17 8.485380090892e+02 -5.124486947314e+03 1.852187815235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18524811e-01 -1.51351805e+00 -1.83808782e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027542334 0.010534316 -0.016074067 0.000483032 -0.010294987 -0.012869190 0.004424830 0.006038718 0.001976428 0.007079770 0.020444340 -0.000102055 0.010280947 0.005245449 -0.001032057 -0.019583264 0.003740271 0.019798986 0.003952208 -0.000419947 0.000834116 -0.000216708 0.001386114 0.010759790 -0.006504879 0.001002419 0.002823586 0.003795426 0.000459613 0.003680139 0.001066086 0.004531833 -0.002895265 0.003638706 0.002127308 -0.009546835 -0.019884758 -0.016241341 -0.004056357 -0.003811275 -0.003379635 0.007857348 -0.006880712 0.001434668 -0.001941837 0.000359103 0.001615350 -0.002754394 -0.004666037 -0.004708224 0.000529018 0.007508713 0.000374761 -0.000725445 0.002371210 -0.001903323 0.003175721 -0.005643199 0.001042739 -0.002409901 0.006043136 -0.003035352 -0.000028420 0.000660256 0.002008347 -0.010447133 0.000197902 0.003186727 0.002948244 -0.001630687 -0.009095500 0.001934951 0.004453371 -0.002651249 -0.002817450 -0.008346050 -0.004027190 0.000702923 0.001501118 0.005916647 -0.000585279 0.000203440 -0.004746690 -0.007779434 -0.002241052 0.004806057 0.002163356 -0.000672152 -0.005663104 0.002988440 0.006874859 0.000283591 -0.004117953 -0.000425345 0.003767169 0.004236964 0.006926216 0.000581514 -0.004433802 -0.004851484 -0.001555331 -0.003588015 -0.000536286 -0.007965496 0.003055702 -0.000988830 0.003407954 0.006658457 -0.008632474 0.008414748 0.006672544 -0.000101805 0.007447045 -0.002516623 0.001777859 -0.003229655 -0.007380654 -0.000267639 0.003038302 0.007996564 0.000743571 -0.008118477 0.002687469 0.000429265 0.008110905 -0.002793308 0.000576707 -0.003244205 -0.008139719 -0.007536361 -0.001165416 0.001353612 0.000368621 -0.005775682 0.005998181 0.000445359 -0.000549209 -0.006650645 -0.001677588 -0.008055753 0.002531085 -0.001429111 0.003130572 0.007814330 0.001760103 0.007510921 -0.002642225 0.001664302 -0.002605597 -0.007683483 0.009715266 -0.010013605 0.008716454 -0.001315000 -0.006987096 0.002067332 -0.007621123 0.001106906 -0.002567005 -0.001379896 0.002736759 0.006616808 0.027542334 0.006395251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.758444172168 -851.758546929984 -0.000102757816 -851.758551992931 -0.000005062947 -851.758547902361 0.000004090570 -851.758553062959 -0.000005160598 -851.758553207207 -0.000000144249 -851.758553266363 -0.000000059155 -851.758553270146 -0.000000003783 -851.758553270179 -0.000000000033 -851.758553270200 -0.000000000021 -851.758553270 10 8.471975486385e+02 -5.078893595389e+03 1.830341153462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764027 -14.002778 -13.945685 -9.958666 -9.942352 -9.932752 -9.918044 -9.906626 -9.899485 -9.895035 -9.889897 -9.887007 -9.885163 -9.884899 -9.884051 -9.883108 -9.882738 -9.877037 -9.866082 -9.865378 -0.930952 -0.881919 -0.780835 -0.730917 -0.717829 -0.702726 -0.700169 -0.678738 -0.647841 -0.634711 -0.608994 -0.600452 -0.585883 -0.558079 -0.544412 -0.520667 -0.510223 -0.506066 -0.492428 -0.477155 -0.463378 -0.434326 -0.426573 -0.413814 -0.410880 -0.392048 -0.386658 -0.385355 -0.378068 -0.375861 -0.371833 -0.364489 -0.356878 -0.355341 -0.351436 -0.347901 -0.338580 -0.333706 -0.329976 -0.325293 -0.319444 -0.312761 -0.307941 -0.300944 -0.295371 -0.291019 -0.286512 -0.284046 -0.282457 -0.279136 -0.274943 -0.274059 -0.271912 -0.269159 -0.261379 -0.246767 -0.225451 -0.186582 -0.153659 0.005994 0.035118 0.071717 0.079064 0.082074 0.088623 0.091321 0.092511 0.101070 0.109221 0.114457 0.118028 0.122868 0.126279 0.129830 0.135826 0.138374 0.139233 0.143650 0.145894 0.149368 0.153281 0.157728 0.158672 0.162775 0.163616 0.164647 0.170177 0.176945 0.179405 0.181570 0.182823 0.185216 0.188783 0.191542 0.193824 0.199087 0.199694 0.203203 0.203674 0.207112 0.213998 0.216113 0.220190 0.223764 0.228427 0.235791 0.238509 0.240998 0.243867 0.248609 0.253476 0.264514 0.267354 0.278389 0.280165 0.281436 0.287281 0.299402 0.301320 0.306189 0.309838 0.311087 0.314688 0.323792 0.326434 0.332211 0.334518 0.343646 0.346095 0.350603 0.362267 0.369652 0.374702 0.376039 0.381125 0.383886 0.390498 0.411062 0.416092 0.418707 0.422409 0.430771 0.435093 0.435816 0.454683 0.461252 0.464211 0.484616 0.487007 0.494431 0.499852 0.506872 0.515477 0.516557 0.524616 0.535038 0.550013 0.563631 0.571435 0.580871 0.591029 0.611051 0.631250 0.659622 0.671678 0.703254 0.711388 0.752893 0.779595 0.789737 0.807676 0.824004 0.836581 0.843207 0.859501 0.876645 0.884098 0.913660 0.927725 0.945162 0.957035 0.963412 0.966230 0.971968 0.976691 0.984788 0.995854 0.998239 1.013027 1.018008 1.020042 1.039104 1.042488 1.051110 1.055010 1.071998 1.082827 1.086408 1.086663 1.093437 1.109605 1.118281 1.129019 1.141953 1.143626 1.156787 1.162804 1.165142 1.172959 1.178432 1.184601 1.196762 1.201038 1.221719 1.242978 1.268337 1.298296 1.314342 1.316450 1.351677 1.365268 1.375013 1.439919 1.474841 1.498494 1.559367 1.623857 1.673879 22.459328 22.473058 22.524755 22.539396 22.570940 22.599363 22.610510 22.625185 22.629277 22.651682 22.657022 22.662075 22.675879 22.690185 22.692535 22.695093 22.699872 31.540174 31.615681 41.488713 29.118821 22.046294 22.046834 15.960964 15.954858 15.957487 15.960183 15.957152 15.956297 15.956166 15.958064 15.958066 15.958931 15.958120 15.958135 15.958258 15.958160 15.957733 15.956093 15.956154 2.502143 1.773490 1.870432 1.324747 1.355277 1.600406 1.413051 1.421508 1.408238 1.513513 1.469249 1.339828 1.522846 1.483713 1.545084 1.368563 1.178351 1.231523 1.414670 1.459668 1.355235 1.339848 0.826427 1.038389 0.964277 1.051301 1.140047 1.172115 1.039437 1.077234 1.161809 1.117635 1.057068 1.172117 1.093350 1.217365 1.256204 1.114563 1.168477 1.095062 1.202437 1.314876 1.156756 1.197751 1.165284 1.697794 1.470410 1.308871 1.223257 1.136538 1.220423 1.415511 1.041216 1.007583 1.477382 1.529760 2.216148 1.852501 1.817248 1.831553 1.416266 1.325065 1.170044 1.011236 1.019102 1.195033 1.053908 1.077324 1.269280 1.170301 1.207710 1.203885 1.213223 1.203455 1.125418 1.133491 1.193190 1.156340 1.438153 0.891638 1.225384 1.377296 1.238733 1.219315 1.051923 0.962044 1.168003 1.268782 1.015185 1.289366 1.149372 1.157244 1.384963 1.238761 1.200857 1.110610 1.159090 1.107187 1.158012 1.212666 1.348642 1.269283 1.411708 1.398837 1.433638 1.378024 1.338427 1.396411 1.657902 1.258905 1.438374 1.681275 1.504266 1.518212 1.589326 1.330745 1.848094 1.555659 1.286279 1.376548 1.048191 1.118664 1.619379 1.557212 1.357335 1.685974 1.439543 1.581743 1.576603 1.564983 1.626086 1.787350 1.582459 2.078896 1.753315 1.709625 2.163793 1.903343 2.126168 2.281613 2.311521 2.475731 2.188386 2.432723 2.195966 2.426156 2.069105 2.239581 2.218060 1.878136 2.484355 2.396557 2.253305 2.143782 2.411246 1.897102 1.701555 1.994584 2.131261 1.599789 1.959744 2.179418 2.181912 2.066533 1.923797 2.166925 2.196622 2.218346 2.418540 2.030833 2.399383 2.640303 2.710938 3.022899 2.999145 3.048334 3.094832 2.905426 2.935685 2.956857 2.905958 2.804560 3.100453 3.157227 2.702580 2.862093 3.055804 2.902833 2.889804 2.738510 2.999397 2.740755 2.823831 2.660896 2.669615 2.672232 2.691546 2.578561 2.655243 2.661930 2.623913 2.608747 2.664173 2.634427 2.607188 2.597294 2.724867 2.588410 2.623902 2.615020 2.582612 2.648155 2.614573 2.747998 2.688963 2.673400 2.974537 2.722497 2.976422 3.024198 2.884068 2.993633 2.870094 3.162663 3.564819 2.889268 4.017029 4.798614 57.414492 57.414896 57.411899 57.415785 57.415198 57.410969 57.399955 57.380942 57.405018 57.395336 57.394044 57.397747 57.382902 57.371866 57.376753 57.376632 57.380923 80.071451 80.068642 105.851004 8.471975486385D+02 PT10842.500S 2017-05-18T05:11:18.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85952 0.94169 0.90687 1.03717 1.21458 1.21557 0.29100 0.40746 0.43007 1.15906 0.83112 0.81859 0.65968 1.03159 0.99391 1.10669 0.16353 0.10897 0.26848 1.15986 0.83018 0.88402 0.81155 0.90837 1.01563 0.97179 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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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436214 -0.141617 -0.122332 0.223832 -0.480202 0.163425 -0.504059 -0.410631 -0.399758 -0.745168 -0.750353 -0.382283 -0.028917 -0.396880 -0.394436 -0.380961 -0.721393 -0.361422 -0.367584 -0.701232 0.247299 0.225720 0.242911 0.200639 0.239482 0.210296 0.241422 0.191361 0.233168 0.228149 0.199098 0.232128 0.198441 0.220793 0.193400 0.208668 0.213606 0.204947 0.200534 0.196165 0.198891 0.191082 0.193832 0.215130 0.209219 0.236134 0.191577 0.190537 0.200813 0.200210 0.341229 0.211672 0.217488 0.212145 0.00000 -9.93275 -9.91804 -9.90663 -9.89949 -9.89503 -9.88990 -9.88701 -9.88516 -9.88490 -9.88405 -9.88311 -9.88274 -9.87704 -9.86608 -9.86538 -0.93095 -0.88192 -0.78084 -0.73092 -0.71783 -0.70273 -0.70017 -0.67874 -0.64784 -0.63471 -0.60899 -0.60045 -0.58588 -0.55808 -0.54441 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85947 0.94437 0.92460 0.98603 1.22480 1.22143 0.27275 0.44078 0.45540 1.15918 0.83109 0.81720 0.70594 1.00219 0.97230 1.10712 0.17019 0.13500 0.28133 1.15989 0.83019 0.88470 0.81429 0.89703 1.00928 0.97417 0.07194 0.21572 0.27461 1.17447 0.81393 0.73603 0.50663 0.83025 0.86192 0.83486 -0.01179 0.01377 0.01853 1.17434 0.81412 0.73136 0.66454 0.81615 0.88018 0.93257 0.11982 0.09704 0.21076 1.17449 0.81393 0.77923 0.30669 0.88398 0.85033 0.79303 0.02260 0.09899 0.11322 1.17424 0.81413 0.72353 0.65581 0.85582 0.92475 0.90407 0.07701 0.17256 0.18018 1.17429 0.81419 0.73282 0.63956 0.93986 0.79088 0.91684 0.17055 0.04838 0.16904 1.17431 0.81421 0.72456 0.62398 0.84782 0.92101 0.88061 0.04517 0.22054 0.13502 1.17428 0.81425 0.72817 0.69359 0.87791 0.92573 0.89897 0.16708 0.25586 0.19877 1.17428 0.81423 0.72866 0.69017 0.91523 0.89124 0.89360 0.22891 0.18899 0.20382 1.17431 0.81421 0.72373 0.61775 0.85954 0.90583 0.88677 0.04159 0.18434 0.15354 1.17451 0.81412 0.74869 0.52510 0.69534 0.89787 0.92957 0.00791 0.05588 0.17022 1.17431 0.81421 0.72338 0.62044 0.85884 0.90872 0.88397 0.05008 0.20113 0.15269 1.17431 0.81421 0.72374 0.61787 0.85947 0.90534 0.88591 0.05008 0.19217 0.15700 1.17431 0.81422 0.72388 0.61786 0.85993 0.90596 0.88531 0.04727 0.18946 0.15521 1.17425 0.81433 0.72633 0.68512 0.91321 0.87430 0.92561 0.22580 0.13949 0.22028 1.17432 0.81423 0.72491 0.61158 0.85914 0.90433 0.88555 0.04240 0.18453 0.15195 1.17431 0.81428 0.72450 0.60697 0.85322 0.90730 0.88817 0.04628 0.18406 0.15771 1.17427 0.81436 0.72498 0.68410 0.88084 0.91038 0.90718 0.16333 0.22271 0.21434 0.51244 0.22849 0.51641 0.26905 0.50969 0.25132 0.51372 0.29380 0.51059 0.26010 0.51406 0.28232 0.51249 0.26038 0.51489 0.29204 0.50961 0.26320 0.51117 0.26748 0.51057 0.29280 0.50955 0.26011 0.51043 0.29329 0.51150 0.26546 0.51407 0.30148 0.51360 0.28809 0.51638 0.28486 0.51361 0.28747 0.51383 0.29425 0.51370 0.29242 0.51389 0.29607 0.51359 0.29485 0.51366 0.29754 0.50814 0.27720 0.50956 0.27804 0.50751 0.26132 0.51357 0.29979 0.51350 0.29812 0.51416 0.29011 0.51419 0.29149 0.48987 0.16960 0.51097 0.27989 0.51141 0.27338 0.51091 0.27914 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461996 -0.181533 -0.131811 0.221415 -0.440890 0.163521 -0.482111 -0.396417 -0.387214 -0.734595 -0.729137 -0.361610 -0.019208 -0.387752 -0.380112 -0.373407 -0.698716 -0.352953 -0.356807 -0.696468 0.259067 0.214534 0.238993 0.192480 0.229302 0.203622 0.227137 0.193077 0.227192 0.221349 0.196630 0.230334 0.196276 0.223038 0.184450 0.198313 0.198768 0.198916 0.191919 0.193881 0.190033 0.191559 0.188801 0.214659 0.212407 0.231169 0.186635 0.188387 0.195728 0.194328 0.340522 0.209137 0.215212 0.209947 0.00000 -2.86851010e-01 -1.59498439e+00 -1.40483690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7291 -4.0540 -0.3571 4.1345 -128.4660 -121.9219 -127.9874 -11.4097 0.4010 -6.1149 -2.3409 4.2032 -1.8623 -11.4097 0.4010 -6.1149 90.1082 -44.9031 -1.5996 41.1409 -24.1702 8.5844 18.2235 -7.5953 8.0850 -32.3595 -16424.6553 -2291.4139 -542.8130 -173.2367 103.2447 -180.3993 -54.0434 -33.8440 4.3572 -2946.5586 -2793.0138 -495.2062 -115.0933 47.2778 -33.6207 0 -851.7585533 6.534E-9 9.473E-6 -1.7403703,3.1249459,-1.3845756,-8.4828603,0.2981298,-4.5462931 C01 [X(C17H34N2O1)] -0.286851 -1.5949844 -0.1404837 @ 0.000001289 0.000008863 -0.000005121 -0.000038800 0.000021351 -0.000003099 -0.000019431 -0.000008001 0.000019591 0.000016647 0.000009750 -0.000006885 0.000022063 0.000005793 0.000006538 0.000016244 0.000019497 0.000015279 -0.000018994 -0.000003477 -0.000009202 0.000018550 -0.000054362 0.000018241 0.000011109 -0.000011454 0.000007130 -0.000003990 -0.000004295 0.000014821 -0.000004835 -0.000009853 0.000021823 0.000000267 -0.000006644 0.000002179 -0.000004241 0.000020113 -0.000011443 0.000002325 0.000003949 0.000001658 -0.000006164 -0.000002260 -0.000009494 -0.000003115 0.000001401 0.000009392 -0.000007144 -0.000015656 -0.000007286 0.000012053 0.000001692 -0.000008235 -0.000000714 0.000007684 -0.000006788 -0.000006692 -0.000004471 -0.000007753 0.000002807 -0.000001240 -0.000009379 -0.000000061 0.000012902 -0.000001931 -0.000002527 -0.000004057 0.000003171 0.000002946 -0.000008758 0.000002229 0.000004091 0.000009791 -0.000006454 -0.000003269 0.000007135 -0.000007712 0.000000782 0.000005971 0.000005901 -0.000000618 0.000002974 -0.000001188 0.000000023 -0.000003224 0.000013482 -0.000004913 -0.000005328 0.000006964 0.000003979 0.000000635 0.000010476 0.000002483 0.000003128 0.000014074 0.000004854 0.000005755 0.000010761 0.000001164 0.000004662 0.000009083 -0.000001053 -0.000002937 -0.000002123 -0.000001946 -0.000003132 0.000000400 -0.000003057 -0.000003547 -0.000000468 -0.000001648 0.000001779 0.000003370 0.000003019 0.000002748 -0.000005034 -0.000003099 -0.000006205 0.000003991 0.000001571 -0.000003597 -0.000005321 0.000000893 0.000003857 -0.000002664 0.000002582 0.000002521 -0.000008240 0.000001460 0.000005146 -0.000011490 0.000001170 0.000000516 -0.000009735 0.000003731 0.000004263 -0.000013364 -0.000001366 -0.000003190 -0.000007805 -0.000003942 -0.000005278 0.000001698 0.000000955 0.000001869 -0.000003261 0.000002160 0.000002088 -0.000005913 -0.000001988 -0.000006359 -0.000006721 -0.000000005 -0.000000871 -0.000010067 0.000000065 0.000002098 -0.000006379 0.000002329 -0.000001731 -0.000001697 248.19469999999984 AuxInfo=1/0/N:20,17,10,11,19,18,16,15,14,12,9,7,8,5,13,6,4,3,2,1/E:(3,4)/CRV:16.3,18.2/rA:54ONN2CCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s2;s7;s4;s4;s9;s1s8;s12;s14;s15;s13;s16;s18;s19;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052892 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H34N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,10,11,19,18,16,15,14,12,9,7,8,5,13,6,4,3,2,1/E:(3,4)/CRV:16.3,18.2/rA:54ONN2CCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s2;s7;s4;s4;s9;s1s8;s12;s14;s15;s13;s16;s18;s19;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18196.inp" -scrdir="/scratch/" chk=000052892-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 000052892 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000055 0.000010 0.030525 0.010308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.829954e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.5963098194 268 616 268 79 79 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 54 54 54 1.00e+00 60 F C17H34N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,10,11,19,18,16,15,14,12,9,7,8,5,13,6,4,3,2,1/E:(3,4)/CRV:16.3,18.2/rA:54ONN2CCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s6;s2;s7;s4;s4;s9;s1s8;s12;s14;s15;s13;s16;s18;s19;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5319826 0.0854825 0.0765708 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= 17766 NPrTT= 87258 LenC2= 13660 LenP2D= 41345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.19D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 251 251 251 251 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -851.218637468003 -851.338423169318 -0.119785701315 -851.649356442224 -0.310933272905 -850.749742238423 0.899614203800 -851.645200328126 -0.895458089703 -851.757880742893 -0.112680414767 -851.758145433438 -0.000264690545 -851.758532670082 -0.000387236644 -851.758551024826 -0.000018354744 -851.758545831549 0.000005193277 -851.758546156720 -0.000000325171 -851.758546121882 0.000000034838 -851.758546240694 -0.000000118812 -851.758546279369 -0.000000038675 -851.758546279614 -0.000000000245 -851.758546279628 -0.000000000014 -851.758546280 16 8.471975887398e+02 -5.078893627368e+03 1.830341182529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659423214. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.22D+02 8.13D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 7.44D+01 2.30D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.67D-02 1.69D-02. 160 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D-05 2.88D-04. 62 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 7.71D-10 1.77D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.23D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 711 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.567 -13.215 202.575 2.151 0.371 165.246 316.158 -17.245 335.966 7.497 18.888 291.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4504.600S 2017-05-18T05:30:24.000+02:00 -18.76402 -14.00278 -13.94568 -9.95867 -9.94235 -9.93275 -9.91804 -9.90663 -9.89949 -9.89503 -9.88990 -9.88701 -9.88516 -9.88490 -9.88405 -9.88311 -9.88274 -9.87704 -9.86608 -9.86538 -0.93095 -0.88192 -0.78083 -0.73092 -0.71783 -0.70273 -0.70017 -0.67874 -0.64784 -0.63471 -0.60899 -0.60045 -0.58588 -0.55808 -0.54441 -0.52067 -0.51022 -0.50607 -0.49243 -0.47715 -0.46338 -0.43433 -0.42657 -0.41381 -0.41088 -0.39205 -0.38666 -0.38535 -0.37807 -0.37586 -0.37183 -0.36449 -0.35688 -0.35534 -0.35144 -0.34790 -0.33858 -0.33371 -0.32998 -0.32529 -0.31944 -0.31276 -0.30794 -0.30094 -0.29537 -0.29102 -0.28651 -0.28405 -0.28246 -0.27914 -0.27494 -0.27406 -0.27191 -0.26916 -0.26138 -0.24677 -0.22545 -0.18658 -0.15366 0.00599 0.03512 0.07172 0.07907 0.08208 0.08862 0.09132 0.09251 0.10107 0.10922 0.11446 0.11803 0.12287 0.12628 0.12983 0.13583 0.13837 0.13923 0.14365 0.14590 0.14937 0.15328 0.15773 0.15867 0.16278 0.16362 0.16465 0.17018 0.17695 0.17940 0.18157 0.18282 0.18522 0.18878 0.19154 0.19382 0.19909 0.19969 0.20321 0.20367 0.20711 0.21400 0.21611 0.22019 0.22376 0.22843 0.23579 0.23851 0.24100 0.24387 0.24861 0.25348 0.26451 0.26735 0.27839 0.28017 0.28144 0.28729 0.29940 0.30132 0.30619 0.30984 0.31109 0.31469 0.32379 0.32644 0.33221 0.33452 0.34365 0.34610 0.35060 0.36227 0.36965 0.37470 0.37604 0.38113 0.38389 0.39050 0.41106 0.41609 0.41871 0.42241 0.43077 0.43509 0.43582 0.45468 0.46126 0.46421 0.48462 0.48701 0.49444 0.49985 0.50688 0.51548 0.51656 0.52462 0.53504 0.55001 0.56363 0.57144 0.58088 0.59103 0.61105 0.63125 0.65962 0.67168 0.70326 0.71139 0.75289 0.77960 0.78974 0.80768 0.82401 0.83658 0.84321 0.85950 0.87665 0.88410 0.91366 0.92773 0.94516 0.95703 0.96341 0.96623 0.97197 0.97669 0.98479 0.99585 0.99824 1.01303 1.01801 1.02004 1.03910 1.04249 1.05111 1.05501 1.07200 1.08283 1.08641 1.08666 1.09344 1.10961 1.11828 1.12902 1.14195 1.14363 1.15679 1.16280 1.16514 1.17296 1.17843 1.18460 1.19676 1.20104 1.22172 1.24298 1.26834 1.29830 1.31434 1.31645 1.35168 1.36527 1.37501 1.43992 1.47484 1.49850 1.55937 1.62386 1.67388 22.45933 22.47306 22.52476 22.53940 22.57094 22.59936 22.61051 22.62518 22.62928 22.65168 22.65702 22.66207 22.67588 22.69019 22.69254 22.69509 22.69987 31.54017 31.61568 41.48871 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461993 -0.181559 -0.131831 0.221432 -0.440896 0.163561 -0.482112 -0.396382 -0.387212 -0.734612 -0.729126 -0.361614 -0.019218 -0.387750 -0.380114 -0.373405 -0.698720 -0.352954 -0.356808 -0.696466 0.259064 0.214535 0.238993 0.192480 0.229295 0.203619 0.227138 0.193074 0.227194 0.221347 0.196630 0.230329 0.196271 0.223035 0.184451 0.198314 0.198767 0.198916 0.191918 0.193882 0.190034 0.191558 0.188801 0.214660 0.212409 0.231171 0.186635 0.188387 0.195728 0.194327 0.340520 0.209137 0.215211 0.209947 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 O N N C C C C C C C C C C C C C C C C C -0.121473 -0.181559 -0.131831 0.221432 0.032703 0.163561 -0.050639 0.036532 0.033000 -0.089440 -0.079491 0.021151 0.179549 0.003083 0.003802 0.006954 -0.040481 0.022068 0.033248 -0.062171 0.00000 -2.75038860e-01 1.59748824e+00 1.35346420e-01 2.46566643e+02 -1.32145576e+01 2.02574507e+02 2.15090812e+00 3.70555256e-01 1.65246029e+02 -8.4752 -0.0004 0.0005 0.0008 4.7072 6.3767 17.2835 25.7625 31.2250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8963 25.2990 31.1935 35.1730 40.7823 46.7074 59.0986 67.7573 74.7319 89.6324 100.3002 115.9399 135.6694 141.6183 148.5217 151.6350 208.0792 214.1417 218.0356 228.8470 237.9407 250.1216 275.8697 278.2857 290.9851 308.2001 314.1542 337.0827 351.3155 367.1081 434.5516 440.3466 448.4590 465.1001 474.2025 494.5364 586.4327 636.1808 705.5515 718.7634 721.7485 731.2249 753.8871 776.1444 792.0311 803.9267 818.3737 852.2961 885.4489 888.6859 891.6124 907.5000 919.1705 944.1571 949.1232 969.2731 989.3529 989.5519 1009.0673 1013.4491 1018.4493 1037.3304 1052.0556 1062.4749 1068.9189 1079.9275 1081.3352 1082.3660 1093.0762 1117.7018 1120.5493 1152.1268 1174.9403 1181.7748 1195.1181 1207.4611 1213.2831 1217.3801 1239.5272 1244.3890 1245.8708 1248.6094 1270.1450 1278.9098 1280.7055 1284.7588 1290.3719 1293.5014 1295.6420 1300.5302 1308.7983 1315.7628 1335.6620 1345.7169 1349.1947 1355.7767 1356.5058 1366.2322 1372.2094 1382.5974 1386.7919 1390.5168 1415.9840 1445.4143 1451.8476 1459.6914 1460.4242 1462.5573 1464.0992 1464.8161 1467.9940 1468.3580 1468.7585 1472.5897 1474.3121 1477.1174 1480.5297 1481.8176 1485.9583 1489.1883 1500.4709 1577.5346 2948.7666 2949.3787 2950.0001 2950.9838 2955.1155 2961.2861 2967.9349 2968.8949 2971.4527 2972.0504 2974.5858 2975.2456 2979.4602 2980.6325 2982.4640 2988.0098 2991.6120 2996.2742 3009.8329 3023.2149 3034.1087 3035.4901 3041.7414 3050.8398 3067.5133 3067.5732 3068.1913 3070.4216 3071.7924 3074.4393 3083.5731 3085.2472 3090.0680 3555.7407 4.0793 3.6769 2.5393 1.7414 3.7672 3.2751 3.3814 3.3562 1.6924 2.9400 3.6483 1.7710 2.4113 2.9618 1.9613 3.9587 1.0759 1.2380 2.6780 1.1249 2.1259 1.4334 1.8125 1.5167 2.4290 1.8145 2.8167 2.5836 2.6388 2.9531 2.3363 2.8803 2.9198 2.3816 3.0077 3.4437 3.7768 4.7888 5.7823 1.0635 1.0866 1.1467 1.4105 2.1902 3.0478 3.3409 1.4915 2.0076 1.3994 1.9045 1.7635 1.9462 1.6591 1.3129 1.2833 1.6773 3.9155 4.4881 1.4338 1.2794 2.2976 3.2077 3.0993 1.7600 2.5625 2.1383 2.2897 2.0284 1.8635 2.0190 2.6435 1.4009 1.9539 1.9091 1.9291 1.2927 1.6331 1.5318 1.7970 1.7089 1.8603 1.4070 1.2819 1.2316 1.0935 1.1154 1.4432 1.1491 1.1199 1.4927 1.3801 1.4636 1.4625 1.2965 1.5091 1.6732 1.6189 1.2223 1.5123 1.2348 1.2192 1.2177 1.7575 1.3368 1.0514 1.0766 1.0731 1.0756 1.0655 1.0499 1.0776 1.0632 1.0602 1.0658 1.0805 1.0425 1.0848 1.0603 1.0907 1.0938 1.1156 8.8713 1.0588 1.0837 1.0586 1.0590 1.0595 1.0593 1.0607 1.0602 1.0371 1.0363 1.0461 1.0368 1.0475 1.0687 1.0934 1.0959 1.0597 1.0993 1.1019 1.1026 1.1024 1.1052 1.1032 1.1029 1.1006 1.0988 1.0995 1.0993 1.0979 1.0989 1.0998 1.1002 1.0993 1.0662 0.0007 0.0014 0.0015 0.0013 0.0037 0.0042 0.0070 0.0091 0.0056 0.0139 0.0216 0.0140 0.0261 0.0350 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