Gaussian 09 GINC-KIMIK2035 CBGUSER 000200473 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 1 1 AuxInfo=1/0/N:10,22,8,19,20,21,24,6,7,11,16,17,18,12,23,4,5,9,14,15,13,3,2,1/E:(4,5)(8,9)(11,12)(16,17)/CRV:2.3,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.2,15.3,19.3,20.3,22.2,23.4/rA:49ON4N2CCCCCCCC2C2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s2;s9;s11;s1s12;s13;s3s13;s14;s14;s15;s16;s17;s18;s19s20;s3;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28314.inp" -scrdir="/scratch/" chk=000200473.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 000200473 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 13 40 4 5 9 10 15 23 6 25 26 7 27 28 8 29 30 8 31 32 33 34 11 35 36 37 38 39 12 13 14 15 16 17 18 19 41 20 42 21 43 22 44 22 45 24 46 47 24 48 49 1.4402 0.9942 1.5342 1.5349 1.548 1.5125 1.3667 1.3537 1.5314 1.1161 1.1139 1.5292 1.1181 1.1152 1.5302 1.1136 1.1093 1.53 1.1095 1.114 1.1114 1.1094 1.4357 1.1226 1.1218 1.1061 1.1101 1.104 1.2067 1.4716 1.5221 1.5353 1.4036 1.3996 1.3986 1.3959 1.0887 1.399 1.0942 1.4032 1.0914 1.4006 1.09 1.3971 1.0909 1.3939 1.0926 1.0909 1.4088 1.0978 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 9 15 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 2 2 2 11 11 35 2 2 2 37 37 38 1 1 1 12 12 14 13 13 16 3 3 13 14 14 19 14 14 20 15 15 21 16 16 22 17 17 22 18 18 24 19 19 20 3 3 24 21 21 23 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 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 40 5 9 10 9 10 10 23 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 12 14 15 14 15 15 16 17 17 13 18 18 19 41 41 20 42 42 21 43 43 22 44 44 22 45 45 24 46 46 20 47 47 24 48 48 23 49 49 110.8286 110.0721 107.963 110.2593 109.1663 110.366 108.9629 118.198 112.1384 108.5976 109.3124 109.4533 110.2703 106.9165 112.2008 108.9689 108.4824 110.5028 110.2012 106.2871 111.6035 108.7481 111.0895 109.9518 110.4525 104.7595 111.8419 111.0801 108.6318 110.4982 109.9434 104.5784 111.0607 109.8804 110.4742 109.894 110.4384 104.9209 110.9658 109.0435 109.0655 110.3179 110.5712 106.7688 111.4911 111.225 111.7711 107.2125 107.7838 107.1191 105.5284 105.8005 110.3605 111.0161 109.9789 113.7641 120.1703 119.5871 120.2391 113.9696 122.7349 123.289 119.6887 120.4945 119.8144 119.7585 119.7669 120.4741 118.3452 121.3927 120.2572 120.1745 119.9935 119.8314 120.1334 119.7676 120.0986 119.5909 119.9146 120.4938 120.0056 119.9353 120.0588 122.461 116.2247 121.3143 118.6688 121.0162 120.314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 A92 A93 9 11 9 11 11 12 11 12 12 13 12 13 27 41 27 41 -1 -1 -2 -2 180.2603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.9769 179.3945 176.923 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 40 40 40 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 23 23 15 15 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 35 35 35 36 36 36 1 1 12 12 15 15 1 1 12 12 14 14 13 13 17 17 13 13 16 16 3 3 13 13 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 3 3 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 23 23 23 23 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 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 22 22 22 22 24 24 24 24 24 24 24 24 12 14 15 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 11 35 36 11 35 36 11 35 36 37 38 39 37 38 39 37 38 39 13 18 24 48 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 1 14 15 1 14 15 1 14 15 16 17 16 17 16 17 3 18 3 18 3 18 19 41 19 41 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 24 46 24 46 20 47 20 47 19 47 19 47 23 49 23 49 21 49 21 49 85.3613 -156.8987 -33.4134 54.8164 -66.2647 177.4249 173.8889 52.8078 -63.5025 -67.1772 171.7417 55.4313 -54.5645 -177.2683 67.4181 -172.899 64.3972 -50.9164 67.3657 -55.3381 -170.6516 -178.2815 -56.5701 59.6758 -58.6349 63.0765 179.3224 61.9631 -176.3256 -60.0797 62.1007 -178.2897 -58.6103 -59.719 59.8905 179.57 -179.577 -59.9675 59.712 -179.1072 -0.0005 -0.3147 179.5757 -55.4252 -176.8906 68.3222 65.1616 -56.3038 -171.091 -177.4892 61.0454 -53.7419 54.9789 -68.9954 176.508 176.811 52.8368 -61.6598 -66.0188 170.0069 55.5104 54.2643 176.067 -68.6379 175.0294 -63.1679 52.1271 -69.8422 51.9605 167.2555 -54.1126 -175.9074 68.8102 70.1875 -51.6073 -166.8897 -174.8824 63.3229 -51.9595 28.1696 -84.9128 146.5528 -92.0755 154.8421 26.3077 149.3213 36.239 -92.2954 -158.9551 21.7228 -44.9529 135.725 79.7338 -99.5882 51.943 -127.158 -64.0818 116.8171 170.6769 -8.4242 -179.3009 0.1358 0.0167 179.4534 179.4444 -0.8185 0.1227 179.8599 0.2006 -178.993 179.2241 0.0304 -0.1036 179.6223 -179.5442 0.1817 -0.1759 -179.9323 -179.9111 0.3324 -0.0903 -179.8105 179.1129 -0.6073 0.0508 179.8509 -179.6755 0.1245 0.0896 -179.7101 179.8452 0.0455 -0.2021 -179.8319 179.5164 -0.1134 0.4184 -179.9491 -179.4665 0.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16002 LenP2D= 49423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.81D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00230 0.00251 0.00355 0.00470 0.00523 0.00588 0.00625 0.01385 0.01440 0.01861 0.01890 0.01998 0.02047 0.02064 0.02070 0.02078 0.02089 0.02096 0.02099 0.02107 0.02111 0.02116 0.02117 0.02122 0.02143 0.02188 0.02208 0.03211 0.03430 0.03644 0.03733 0.03791 0.03963 0.04143 0.04512 0.04680 0.04724 0.04859 0.04978 0.05306 0.05394 0.05589 0.05742 0.05862 0.06176 0.06295 0.06465 0.06942 0.08030 0.08125 0.08205 0.08228 0.08263 0.08405 0.08507 0.08899 0.09289 0.10403 0.11871 0.12035 0.12116 0.13366 0.14609 0.15087 0.15763 0.15886 0.15998 0.15999 0.16000 0.16000 0.16002 0.16007 0.16017 0.16031 0.16118 0.16363 0.16622 0.18946 0.19285 0.20457 0.21983 0.22002 0.22020 0.22257 0.22414 0.23483 0.24672 0.24852 0.27193 0.27409 0.27588 0.27881 0.28115 0.28882 0.29250 0.29425 0.30678 0.31099 0.31345 0.31444 0.31821 0.32009 0.32086 0.32181 0.32207 0.32224 0.32432 0.32634 0.32661 0.32672 0.32713 0.33043 0.33249 0.33922 0.34407 0.34519 0.34669 0.34710 0.34720 0.34797 0.34821 0.34975 0.35426 0.37726 0.40344 0.41366 0.41590 0.41731 0.42222 0.43978 0.45057 0.45164 0.45666 0.45809 0.46201 0.46873 0.48214 0.52273 0.55544 1.00936 RFO step: Lambda=-1.39517876D-07. 1 2 3 0.00160325 0.00000122 0.00000000 0.00000067 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.77072 1.94555 2.92050 2.93428 2.96736 2.88061 2.57134 2.57454 2.90524 2.08878 2.08648 2.90419 2.08433 2.08945 2.92071 2.08886 2.09003 2.92029 2.09017 2.08863 2.08517 2.09426 2.75066 2.08915 2.08950 2.07351 2.07817 2.08142 2.33073 2.81198 2.91078 2.95664 2.67494 2.67412 2.66295 2.67126 2.07316 2.66747 2.06759 2.67012 2.06667 2.67090 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1.90267 1.93227 1.89521 2.08143 1.96891 1.84920 1.86533 1.92244 1.95651 1.89670 1.96172 1.86607 1.84112 1.96469 1.93013 1.89428 1.94492 1.86949 1.93437 1.92879 1.93150 1.85160 1.95366 1.93415 1.86400 1.93302 1.92813 1.84673 1.93371 1.91940 1.91155 1.92258 1.91231 1.86296 1.93850 1.85174 1.85040 1.95285 1.97058 1.89307 1.91582 1.89443 1.89868 1.91965 1.91574 1.91926 1.83774 1.93796 1.86498 1.96012 1.92496 1.93360 2.11927 2.07237 2.09042 1.95942 2.14292 2.18069 2.09687 2.09793 2.08834 2.09409 2.08170 2.10710 2.05923 2.10761 2.11612 2.09574 2.09262 2.09483 2.09966 2.08995 2.09356 2.08496 2.09808 2.10010 2.08956 2.09668 2.09693 2.12512 2.03485 2.12321 2.07268 2.11516 2.09532 2.98935 3.26199 3.15778 3.00225 1.94471 -2.21289 -0.10244 0.94867 -1.15597 3.10673 3.01735 0.91271 -1.10777 -1.19362 2.98492 0.96444 -0.94051 -3.10477 1.16417 -2.99429 1.12464 -0.88961 1.20517 -0.95909 -2.97334 -3.08226 -0.95640 1.05427 -1.00514 1.12072 3.13138 1.10147 -3.05586 -1.04519 1.08620 -3.09835 -1.01027 -1.04656 1.05208 3.14015 -3.13478 -1.03614 1.05193 -3.12248 0.00089 -0.00605 3.13240 -0.96930 -3.08084 1.18993 1.09292 -1.01861 -3.03103 -3.07606 1.09559 -0.91683 0.96012 -1.20728 3.07248 3.06858 0.90118 -1.10224 -1.09245 3.02333 1.01990 0.94865 3.07826 -1.16286 3.02515 -1.12843 0.91364 -1.21221 0.91739 2.95946 -0.94956 -3.07730 1.16150 1.21848 -0.90927 -2.95365 -3.02437 1.13107 -0.91332 0.50201 -1.53086 2.45493 -1.48056 2.76976 0.47236 2.53680 0.50394 -1.79346 -2.58438 0.60838 -0.53190 2.66085 1.62930 -1.46113 0.09134 -3.03157 -1.89741 1.26287 2.20456 -0.91835 -3.08458 0.06672 0.00533 -3.12655 3.08803 -0.07904 -0.00326 3.11285 0.00472 -3.11398 3.12574 0.00704 -0.00164 -3.14156 3.13030 -0.00962 -0.00250 3.13659 -3.11823 0.02086 -0.00522 -3.13613 3.11336 -0.01755 -0.00411 -3.14114 3.13581 -0.00122 0.00618 -3.13998 -3.13290 0.00412 0.00044 -3.13371 3.13135 -0.00280 0.00537 3.13960 -3.13292 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000017 0.007264 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.846264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 13 40 4 5 9 10 15 23 6 25 26 7 27 28 8 29 30 8 31 32 33 34 11 35 36 37 38 39 12 13 14 15 16 17 18 19 41 20 42 21 43 22 44 22 45 24 46 47 24 48 49 1.4662 1.0295 1.5455 1.5528 1.5703 1.5244 1.3607 1.3624 1.5374 1.1053 1.1041 1.5368 1.103 1.1057 1.5456 1.1054 1.106 1.5453 1.1061 1.1053 1.1034 1.1082 1.4556 1.1055 1.1057 1.0973 1.0997 1.1014 1.2334 1.488 1.5403 1.5646 1.4155 1.4151 1.4092 1.4136 1.0971 1.4116 1.0941 1.413 1.0936 1.4134 1.0954 1.415 1.0952 1.4155 1.0944 1.0952 1.4115 1.094 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 4 4 4 5 5 9 15 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 2 2 2 11 11 35 2 2 2 37 37 38 1 1 1 12 12 14 13 13 16 3 3 13 14 14 19 14 14 20 15 15 21 16 16 22 17 17 22 18 18 24 19 19 20 3 3 24 21 21 23 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 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 40 5 9 10 9 10 10 23 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 12 14 15 14 15 15 16 17 17 13 18 18 19 41 41 20 42 42 21 43 43 22 44 44 22 45 45 24 46 46 20 47 47 24 48 48 23 49 49 102.3752 109.7682 107.6384 111.0428 109.0124 110.7139 108.5834 119.2596 112.812 105.9505 106.8767 110.1469 112.0992 108.6727 112.4022 106.9161 105.489 112.5712 110.5851 108.5314 111.4368 107.1121 110.832 110.5126 110.6648 106.0901 111.9363 110.8209 106.7999 110.7515 110.4742 105.8091 110.791 109.9737 109.5258 110.1553 109.568 106.7391 111.0703 106.0986 106.0167 111.8903 112.9044 108.4649 109.7749 108.5447 108.7883 109.9845 109.7615 109.9614 105.3 111.034 106.8867 112.3085 110.273 110.773 121.4395 118.726 119.7698 112.2802 122.7777 124.9333 120.1433 120.2015 119.653 119.9846 119.2759 120.723 117.9865 120.7535 121.2467 120.0771 119.8971 120.0258 120.3015 119.7467 119.9516 119.4591 120.2131 120.3249 119.7224 120.1324 120.1447 121.7595 116.588 121.6523 118.7561 121.1895 120.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 A91 A92 9 11 9 11 12 11 12 13 12 27 41 27 -1 -1 -2 171.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.9033 180.919 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 40 40 40 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 23 23 15 15 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 35 35 35 36 36 36 1 1 12 12 15 15 1 1 12 12 14 14 13 13 17 17 13 13 16 16 3 3 13 13 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 3 3 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 23 23 23 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 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 22 22 22 22 24 24 24 24 24 24 24 12 14 15 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 11 35 36 11 35 36 11 35 36 37 38 39 37 38 39 37 38 39 13 18 24 48 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 1 14 15 1 14 15 1 14 15 16 17 16 17 16 17 3 18 3 18 3 18 19 41 19 41 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 24 46 24 46 20 47 20 47 19 47 19 47 23 49 23 49 21 49 21 111.394 -126.8141 -5.8937 54.3497 -66.2364 177.9989 172.8735 52.2874 -63.4773 -68.4003 171.0136 55.2489 -53.8828 -177.8906 66.7053 -171.5542 64.438 -50.966 69.0615 -54.9463 -170.3503 -176.5875 -54.7816 60.4205 -57.5791 64.2268 179.4288 63.1206 -175.0735 -59.8715 62.2527 -177.5033 -57.8682 -59.9494 60.2945 179.9297 -179.5917 -59.3477 60.2874 -178.914 0.0555 -0.3501 179.4774 -55.5371 -176.5195 68.1768 62.6185 -58.3639 -173.6676 -176.2478 62.7697 -52.5339 55.0093 -69.1717 176.0395 175.8181 51.6371 -63.1517 -62.5957 173.2233 58.4345 54.3548 176.3705 -66.6266 173.3286 -64.6557 52.3472 -69.4538 52.5618 169.5647 -54.4051 -176.3145 66.5514 69.8146 -52.0948 -169.2289 -173.2846 64.806 -52.3281 28.7995 -87.6787 140.7247 -84.7974 158.7243 27.1278 145.3912 28.913 -102.6836 -147.9654 34.9669 -30.3611 152.5712 93.4325 -83.6352 5.2719 -173.6713 -108.6885 72.3683 126.3581 -52.585 -176.7326 3.813 0.3051 -179.1493 176.9325 -4.5315 -0.1854 178.3506 0.2667 -178.4217 179.1035 0.4152 -0.0956 -179.9971 179.3618 -0.5397 -0.1438 179.712 -178.6583 1.1974 -0.2964 -179.6819 178.3851 -1.0004 -0.2329 -179.9721 179.6685 -0.0707 0.3531 -179.9078 -179.5023 0.2368 0.0235 -179.5478 179.4082 -0.1631 0.3098 179.8861 -179.5089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 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6.927053 4.242331 3.262136 2.637937 3.146525 1.409175 3.549091 3.979241 0.000000 4.885910 6.820244 5.823312 8.180487 7.290170 9.143434 8.354309 9.495538 6.224192 6.056492 5.082251 4.323334 3.873878 2.451827 4.642512 1.413568 2.827987 4.601164 0.000000 4.245047 7.535820 5.281732 9.033487 7.531406 9.747366 8.369862 9.742435 7.247344 6.783282 5.964392 4.930582 3.847346 2.447761 4.547056 2.823376 1.411566 4.939012 2.446020 0.000000 4.828708 7.827254 2.810805 9.108003 7.618393 10.294251 8.995860 10.130283 6.704952 8.218073 5.434027 4.531875 3.900319 4.465534 2.418879 4.902409 5.093874 1.412968 5.835650 5.996618 0.000000 5.090923 7.669620 6.081974 9.091891 7.943952 9.910530 8.866455 10.121575 7.252858 6.822063 6.051809 5.157283 4.371638 2.832726 5.098584 2.449158 2.451595 5.204436 1.413378 1.415007 6.327017 0.000000 3.860038 7.484366 1.362386 8.791199 6.803402 9.716843 7.953448 9.199545 6.732723 7.993384 5.510153 4.571741 3.716573 4.724037 2.349413 5.723106 5.045386 2.789492 6.800729 6.240378 2.432795 7.026380 0.000000 4.862448 8.194688 2.423382 9.467049 7.721466 10.537976 8.993716 10.169291 7.220320 8.699412 5.987601 5.078240 4.328070 5.126753 2.770439 5.856915 5.556415 2.442854 6.842666 6.586798 1.415537 7.168086 1.411496 0.000000 6.422712 2.132862 7.627155 1.105334 2.766016 2.180806 3.341767 2.817525 2.613210 3.447316 3.963094 5.104718 6.444519 7.411801 7.282015 7.527459 8.513924 7.977790 8.713306 9.574418 8.945389 9.669507 8.601092 9.237403 0.000000 6.759945 2.144362 8.271796 1.104115 3.472056 2.204501 3.963750 3.520213 2.725369 2.692766 4.083348 5.245258 6.615723 7.242863 7.681237 7.092873 8.347231 8.290369 8.086004 9.201796 9.426034 9.090313 9.371882 9.930436 1.795075 0.000000 2.938891 2.150412 4.752348 3.469713 1.102979 3.971183 2.208999 3.527493 2.766766 2.690739 2.574187 2.847690 3.538037 4.576482 4.625100 5.273210 5.330468 5.774314 6.490624 6.533555 6.843593 7.044512 5.963459 6.929852 3.749425 4.273038 0.000000 4.382693 2.133208 5.557351 2.765011 1.105688 3.356973 2.186163 2.832818 2.629549 3.444205 3.110894 3.803598 4.785903 6.011334 5.532161 6.572099 6.921662 6.519816 7.873388 8.163847 7.411691 8.589849 6.546513 7.427703 2.535590 3.748004 1.792851 0.000000 7.895888 3.494353 9.529230 2.141373 3.955223 1.105377 3.505392 2.192710 4.649734 4.108534 5.913691 6.963684 8.170553 8.950619 9.240485 9.079208 9.865431 10.080074 10.098199 10.806476 11.140402 10.919466 10.607651 11.389937 2.464843 2.522485 4.999966 4.145316 0.000000 6.988446 2.898880 8.952081 2.190016 3.441756 1.105997 2.877675 2.195112 4.335801 2.879533 5.353685 6.253757 7.320079 7.884876 8.587528 8.016484 8.669718 9.500304 8.909657 9.497551 10.683608 9.613998 10.157096 10.989834 3.101654 2.516486 4.266447 4.087428 1.767127 0.000000 4.977614 2.904039 7.096265 3.439445 2.189441 2.881969 1.106070 2.196071 4.354998 2.885047 4.707494 5.151090 5.771815 6.462131 7.023693 7.051921 6.958726 8.203573 8.024035 7.938530 9.320040 8.432097 8.318218 9.375717 4.080158 4.268120 2.517408 3.105168 3.901005 2.778997 0.000000 4.960932 3.493418 6.640745 3.943470 2.136663 3.504979 1.105254 2.191930 4.669864 4.107660 4.971158 5.359132 5.910967 6.932590 6.860905 7.717848 7.441250 8.096476 8.852797 8.609350 9.015869 9.258797 7.697307 8.840899 4.126873 4.991105 2.525913 2.466685 4.349103 3.897208 1.763822 0.000000 7.164154 4.006917 8.959419 3.501081 3.507256 2.184364 2.186491 1.103425 5.455127 4.484504 6.295145 7.028668 7.883568 8.737256 8.971767 9.230348 9.361530 10.079617 10.264948 10.379327 11.092600 10.803892 10.047440 11.081760 3.833066 4.360080 4.367365 3.848580 2.561923 2.488094 2.489363 2.564767 0.000000 6.740822 3.439936 8.141055 2.844755 2.853288 2.182192 2.182541 1.108236 4.562024 4.480141 5.497213 6.328103 7.315743 8.387841 8.185011 8.875577 9.186985 9.198048 10.060927 10.332969 10.092699 10.738108 9.106532 10.054332 2.666588 3.863788 3.874049 2.685741 2.479301 3.099493 3.100178 2.478985 1.774862 0.000000 5.014098 2.156536 5.794608 2.644342 2.757612 4.053091 4.123261 4.404479 1.105528 3.443235 2.130926 3.266953 4.681800 5.737724 5.297864 5.822882 6.980451 5.824334 7.117555 8.088198 6.764123 8.153169 6.707183 7.170691 2.262311 2.995084 3.161970 2.383361 4.633038 4.717986 4.788266 4.737126 5.505568 4.295665 0.000000 5.356319 2.155565 6.496513 2.691835 3.474921 4.163124 4.706874 4.976637 1.105715 2.692693 2.143394 3.316732 4.781172 5.387535 5.683615 5.094847 6.673610 6.066372 6.196110 7.543840 7.212099 7.342936 7.541104 7.889990 2.910651 2.432197 3.747826 3.638171 4.768465 4.461992 5.022688 5.565977 5.994309 5.206430 1.794192 0.000000 5.187553 2.158566 7.378805 2.786552 2.765981 2.795218 2.773419 3.304243 3.477915 1.097257 3.961589 4.587407 5.462964 5.800180 6.886995 5.950465 6.505283 7.821565 6.774075 7.262071 9.104165 7.390042 8.680462 9.495010 3.800861 3.061226 3.026059 3.785371 3.803735 2.260261 2.237126 3.776576 3.831351 4.240655 4.284737 3.700002 0.000000 3.788513 2.144612 5.913410 3.474577 2.751036 4.113965 3.520947 4.467221 2.712645 1.099720 2.579781 2.961262 3.791361 4.048868 5.255143 4.181097 4.887585 6.120556 5.107785 5.696223 7.448924 5.798212 7.232525 7.942697 4.254959 3.688082 2.446574 3.681992 5.140151 3.887096 3.194736 4.322288 5.206818 5.176990 3.725932 3.028056 1.799488 0.000000 5.489152 2.149031 7.390189 2.737220 3.481717 3.489268 4.100874 4.443045 2.725108 1.101438 3.332718 4.146688 5.273386 5.473350 6.620586 5.225055 6.444192 7.270276 6.020595 7.100131 8.588171 6.917739 8.645504 9.215903 3.681763 2.432586 3.701698 4.260011 4.288178 3.149035 3.876763 5.130801 5.176488 5.157600 3.692029 2.435655 1.798438 1.802658 0.000000 1.029538 5.307781 1.739701 6.751250 4.491757 7.427969 5.445038 6.870155 5.064112 5.537847 3.865686 2.906655 1.963850 3.134823 2.200629 4.431971 3.406755 3.605539 5.585970 4.811002 4.391869 5.743757 3.004622 4.161302 6.851648 7.404067 3.460688 4.633219 8.439171 7.679144 5.579811 5.251672 7.611939 7.045700 5.364782 5.968060 6.032890 4.709085 6.357687 0.000000 4.094684 5.198916 4.880639 6.504968 5.788909 7.671202 7.071743 8.078745 4.295430 4.796448 3.164786 2.602079 2.795876 2.183946 3.575196 1.097069 3.444669 3.522202 2.176287 3.920382 4.881901 3.440544 5.897687 5.935288 6.878523 6.416590 5.129097 6.194498 8.560369 7.639736 6.984936 7.627023 8.980561 8.493817 5.095006 4.265522 5.733770 3.987990 4.746570 4.757609 0.000000 2.510654 6.716668 3.618735 8.258196 6.300352 8.881744 7.090505 8.571506 6.541870 6.279909 5.217416 4.083539 2.720960 2.171132 3.345381 3.435554 1.094120 4.257052 3.921858 2.183499 5.217379 3.446902 4.666177 5.396167 8.664802 8.674259 5.211441 6.816839 9.966328 8.795884 6.795473 7.100750 9.197460 9.041871 7.212689 7.138091 6.699372 5.203686 6.895554 2.873360 4.343089 0.000000 4.255279 6.637985 3.414539 7.951501 6.791410 9.200731 8.213754 9.306060 5.470372 6.757001 4.155745 3.273500 2.884771 3.002019 2.181260 2.949596 3.993758 1.093633 3.909301 4.745028 2.189897 4.712017 3.882448 3.443899 7.982788 8.080670 6.037139 6.815773 10.064876 9.436753 8.388193 8.480306 10.280964 9.447962 5.813485 5.751527 7.710290 5.961404 6.943015 4.310263 2.776655 4.533926 0.000000 5.851108 7.230062 6.724520 8.479330 7.891457 9.498956 8.977333 10.007172 6.557290 6.425054 5.555233 4.969716 4.753887 3.443276 5.471760 2.177553 3.923399 5.247353 1.095416 3.439820 6.441839 2.178766 7.655138 7.569786 9.027363 8.243940 7.190435 8.467438 10.392405 9.233221 8.649697 9.567120 10.792117 10.581736 7.460853 6.345801 7.177948 5.586226 6.201421 6.563443 2.502361 5.017230 4.395585 0.000000 4.883333 8.397684 5.878578 9.898497 8.284177 10.511298 9.002715 10.419892 8.215189 7.605833 6.941138 5.889798 4.716471 3.438690 5.329275 3.918554 2.173949 5.769291 3.438842 1.095193 6.701770 2.179250 6.756515 7.157783 10.462867 10.110593 7.259278 8.943143 11.588554 10.220551 8.507679 9.163785 10.984186 11.037568 9.049582 8.553861 7.979684 6.518509 7.975459 5.364490 5.015541 2.514036 5.673713 4.345551 0.000000 5.849357 8.598250 3.905226 9.825775 8.513494 11.085085 9.934046 11.012252 7.367648 8.978854 6.152064 5.329392 4.808038 5.198839 3.418667 5.402187 5.843895 2.179596 6.194908 6.583116 1.094441 6.742485 3.430601 2.183108 9.638592 10.058767 7.784375 8.284951 11.893830 11.477936 10.266780 10.004836 12.002630 10.958457 7.406034 7.758023 9.914308 8.233720 9.249424 5.467787 5.303961 6.080036 2.531080 6.657327 7.291718 0.000000 6.153127 8.610480 7.118612 9.993493 8.942419 10.779706 9.811207 11.043666 8.223582 7.668285 7.073649 6.224132 5.466632 3.927888 6.149902 3.442092 3.443532 6.167020 2.179699 2.181299 7.217925 1.095162 8.007781 8.085883 10.617086 9.930553 8.063335 9.625357 11.775998 10.413420 9.313871 10.226873 11.689508 11.704441 9.151923 8.237534 8.187145 6.677332 7.686837 6.800214 4.344861 4.352870 5.622032 2.511285 2.511781 7.542484 0.000000 4.357093 8.014037 2.094552 9.276291 7.152692 10.089447 8.168635 9.417779 7.396021 8.587767 6.255512 5.373598 4.523967 5.577834 3.320346 6.678895 5.753552 3.882578 7.746214 6.963622 3.439364 7.872469 1.094014 2.193140 9.043168 9.949399 6.337637 6.839645 10.968215 10.567057 8.568008 7.768021 10.203070 9.265955 7.297545 8.282748 9.187728 7.860488 9.324794 3.377608 6.895345 5.201902 4.974962 8.644078 7.369071 4.357931 8.843120 0.000000 5.893221 9.183763 3.404789 10.408587 8.670788 11.480185 9.922770 11.068576 8.187195 9.750066 7.006187 6.142965 5.418944 6.191384 3.863450 6.893717 6.551473 3.443119 7.822561 7.522569 2.191493 8.108093 2.175765 1.093484 10.112817 10.886282 7.912601 8.303390 12.302121 11.976715 10.349307 9.713409 11.976616 10.887411 8.055745 8.855143 10.542971 9.015570 10.267721 5.129011 6.963073 6.349188 4.364561 8.519129 8.027508 2.534424 8.979587 2.533259 0.000000 0.3386207 0.1304955 0.1093627 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= 281 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16047 LenP2D= 49526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.85D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.924730873824 -998.001863492284 -0.077132618460 -998.257759443617 -0.255895951334 -998.285593217124 -0.027833773507 -998.298542675228 -0.012949458103 -998.302669040513 -0.004126365286 -998.303063399502 -0.000394358988 -998.303098428861 -0.000035029359 -998.303102565259 -0.000004136398 -998.303166849868 -0.000064284609 -998.303167095469 -0.000000245601 -998.303167298993 -0.000000203524 -998.303167617924 -0.000000318931 -998.303167631090 -0.000000013166 -998.303167632438 -0.000000001347 -998.303167632651 -0.000000000213 -998.303167632681 -0.000000000030 -998.303167632684 -0.000000000003 -998.303167633 18 9.937282521174e+02 -6.258000224651e+03 2.287181095231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46606385e+00 -1.46254249e+00 -5.13225661e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002638449 0.011562638 0.025975140 -0.001688911 -0.003967026 -0.006085037 -0.005283607 0.005219683 0.002312158 -0.012357344 -0.010694880 -0.006393338 0.011803259 0.001559117 0.017591417 -0.010808507 0.000899536 -0.004575354 -0.000270067 0.006899995 0.009469601 -0.011993005 0.000450246 0.009707718 0.000428357 -0.017188215 -0.009779420 0.002439121 0.021777153 -0.004477608 -0.028696728 -0.014426619 -0.008729845 0.036988928 0.010738582 0.003155683 0.000853998 0.000102738 -0.002844365 -0.002842814 -0.005675051 0.000152406 -0.002025478 -0.002403513 0.000705860 -0.001336205 -0.004754782 -0.000529894 0.002891045 0.003167537 0.011896197 0.002285385 0.005463811 -0.006573951 -0.000175895 -0.000756034 -0.011674142 0.003802388 0.008718220 0.004155781 0.009383881 0.002000027 -0.008531281 0.002991309 0.008554234 -0.009295581 -0.002047441 -0.004229799 0.006213379 0.002052571 -0.009790653 0.007364384 0.004277597 0.007243081 0.000240102 0.005914951 0.002296033 0.005061935 -0.006637811 -0.004583111 -0.007424195 -0.002519039 0.003281371 -0.007048101 0.005798109 0.000513334 -0.000418480 0.001262227 -0.001451335 0.000461675 0.000468849 -0.001927397 -0.000529690 0.001829937 -0.001661388 -0.005679339 0.003249795 -0.001228689 -0.002353391 0.002068794 -0.000321046 -0.001626469 -0.004841887 0.010052601 -0.000955514 -0.004300079 0.003064957 0.009367517 0.002351364 -0.006503073 -0.000063628 -0.002748277 -0.007731713 0.001940939 -0.000785783 -0.006347318 0.001753451 0.001014311 -0.005695484 -0.003387810 -0.002455762 -0.004620317 -0.001493180 -0.001159759 -0.001060103 -0.001326539 -0.001072932 0.000716774 -0.000178199 -0.000245859 -0.000690344 -0.003682160 0.000912831 0.002568993 0.000926774 0.001299123 -0.000168389 -0.000589938 0.000616849 0.002195085 -0.002091896 0.000788998 0.000951454 -0.001210342 0.001157660 -0.002120919 0.001096570 0.036988928 0.007270468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.318936028691 -998.318965056070 -0.000029027379 -998.318964333756 0.000000722314 -998.318965224830 -0.000000891074 -998.318965262575 -0.000000037745 -998.318965282098 -0.000000019522 -998.318965282705 -0.000000000607 -998.318965282722 -0.000000000017 -998.318965282686 0.000000000035 -998.318965283 9 9.930972069196e+02 -6.245385520539e+03 2.281215985998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.845538 -14.260637 -14.113082 -10.113502 -10.092445 -10.091751 -10.079430 -10.076092 -10.055635 -10.040627 -10.040293 -10.036726 -10.034910 -10.031200 -10.023006 -10.022878 -10.018224 -10.014645 -10.004304 -9.991254 -9.987220 -9.984544 -9.984321 -9.984035 -1.061790 -1.031131 -0.971189 -0.880001 -0.864351 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1.036524 1.045514 1.047167 1.057560 1.061104 1.075065 1.105213 1.113465 1.129623 1.139811 1.160219 1.175722 1.194627 1.196255 1.243184 1.259031 1.279068 1.291631 1.300531 1.362908 1.399064 1.423464 1.440050 1.750140 22.205593 22.294373 22.314436 22.362118 22.404576 22.421103 22.429008 22.452827 22.474744 22.479448 22.493169 22.494645 22.527564 22.531480 22.538968 22.573198 22.604019 22.615634 22.633644 22.699614 22.756922 31.316557 31.426493 41.507240 29.116736 22.049808 22.045513 15.957476 15.958226 15.957418 15.957102 15.955508 15.953949 15.955609 15.948283 15.957172 15.952903 15.957181 15.955774 15.958065 15.953866 15.955209 15.954024 15.954434 15.955687 15.955647 15.954757 15.955623 1.751356 2.291096 1.984374 1.404508 1.550793 1.568755 1.477900 1.696110 1.666826 1.512376 1.657952 1.669917 1.616467 1.529851 1.519472 1.609180 1.604981 1.626710 1.248116 1.448022 1.315619 1.402882 1.335781 1.230879 1.184162 1.226249 1.021905 1.100708 1.533128 1.110251 1.450504 1.342259 1.233428 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1.846988 1.803813 2.157327 2.039744 1.948978 1.634821 1.793089 1.752487 1.747943 1.842499 2.028956 2.074679 2.031496 1.881681 2.096930 2.061289 1.978177 2.033013 2.019423 1.950612 1.816131 1.732739 1.951489 1.916210 2.590668 2.332143 2.195450 1.986855 2.559660 2.059392 2.015608 2.642843 2.414469 2.020941 2.081694 2.072791 1.988355 2.544155 2.070242 2.800886 2.347087 2.285346 2.790896 2.565448 2.555117 2.498183 2.690444 2.457759 3.040709 2.882018 2.907348 2.835558 2.753980 2.841878 3.321180 2.852663 2.959993 2.828504 2.939542 2.985024 3.017190 2.961304 2.977816 2.886443 2.804386 2.717435 2.825426 2.874089 2.938806 2.718060 2.798090 2.695677 2.698245 2.717505 2.707850 2.793631 2.721071 2.701097 2.774529 2.761201 2.666823 2.633034 2.652305 2.963995 3.066428 2.867711 3.124777 2.774602 2.953989 3.073416 2.777814 2.894444 2.888379 3.111959 3.865733 3.432449 3.717734 5.244536 57.401280 57.405493 57.393514 57.401246 57.406294 57.396586 57.411119 57.404210 57.397632 57.404677 57.401414 57.393992 57.388339 57.391576 57.372022 57.401141 57.395542 57.395480 57.385377 57.382510 57.452142 80.069922 80.069444 105.842421 9.930972069196D+02 PT8451.500S Sun Nov 5 04:44:11 2017 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.448447 -0.049206 -0.045582 -0.356040 -0.353450 -0.454345 -0.454960 -0.399731 -0.435866 -0.609787 -0.148149 0.215546 -0.050291 0.336015 0.079209 -0.412365 -0.375409 -0.284808 -0.249168 -0.227306 -0.185430 -0.234969 -0.370793 -0.160406 0.262559 0.268190 0.298010 0.264115 0.259204 0.240323 0.237740 0.259820 0.257157 0.218791 0.296718 0.293503 0.268204 0.304030 0.267516 0.372523 0.249615 0.286326 0.277636 0.240928 0.244706 0.257238 0.245475 0.254194 0.251219 1.00000 -10.09175 -10.07943 -10.07609 -10.05564 -10.04063 -10.04029 -10.03673 -10.03491 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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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458693 -0.082226 -0.157454 -0.346794 -0.360591 -0.442062 -0.443682 -0.398409 -0.408677 -0.581052 -0.164290 0.190873 -0.085809 0.437140 0.154326 -0.417755 -0.385092 -0.275799 -0.233919 -0.222646 -0.176217 -0.232646 -0.346620 -0.164999 0.255034 0.262479 0.319167 0.251249 0.256870 0.238506 0.236980 0.259050 0.258477 0.212377 0.293825 0.288339 0.265307 0.300396 0.255612 0.383619 0.238431 0.268245 0.262009 0.236982 0.240663 0.258312 0.243899 0.264993 0.252270 1.00000 -4.09410358e+00 -1.78683905e+00 -6.97346233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.4062 -4.5417 -1.7725 11.4916 -40.2620 -119.8460 -119.3658 3.0738 1.9847 -5.1005 52.8959 -26.6881 -26.2078 3.0738 1.9847 -5.1005 -198.9283 5.4766 67.0413 60.6137 -100.2898 44.9416 19.0669 -2.6065 13.7933 -26.5417 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-0.000000108 -0.000007616 -0.000003372 0.000000003 -0.000003878 0.000016572 0.000009873 -0.000002265 -0.000002077 -0.000002092 -0.000001386 296.2374999999998 AuxInfo=1/0/N:10,22,8,19,20,21,24,6,7,11,16,17,18,12,23,4,5,9,14,15,13,3,2,1/E:(4,5)(8,9)(11,12)(16,17)/CRV:2.3,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.2,15.3,19.3,20.3,22.2,23.4/rA:49ON4N2CCCCCCCC2C2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s2;s9;s11;s1s12;s13;s3s13;s14;s14;s15;s16;s17;s18;s19s20;s3;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000200473 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 1 1 AuxInfo=1/0/N:10,22,8,19,20,21,24,6,7,11,16,17,18,12,23,4,5,9,14,15,13,3,2,1/E:(4,5)(8,9)(11,12)(16,17)/CRV:2.3,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.2,15.3,19.3,20.3,22.2,23.4/rA:49ON4N2CCCCCCCC2C2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s2;s9;s11;s1s12;s13;s3s13;s14;s14;s15;s16;s17;s18;s19s20;s3;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15455.inp" -scrdir="/scratch/" chk=000200473-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 000200473 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000076 0.065062 0.024684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305757e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.7533830075 290 676 290 86 86 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:10,22,8,19,20,21,24,6,7,11,16,17,18,12,23,4,5,9,14,15,13,3,2,1/E:(4,5)(8,9)(11,12)(16,17)/CRV:2.3,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.2,15.3,19.3,20.3,22.2,23.4/rA:49ON4N2CCCCCCCC2C2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s2;s9;s11;s1s12;s13;s3s13;s14;s14;s15;s16;s17;s18;s19s20;s3;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.672948 0.000000 2.513480 6.316870 0.000000 6.178444 1.545463 7.698842 0.000000 4.025221 1.552753 5.664838 2.534315 0.000000 6.848579 2.567954 8.589239 1.537386 2.973362 0.000000 4.983013 2.567445 6.815847 2.963049 1.536832 2.544112 0.000000 6.426261 3.012882 8.119873 2.547388 2.554289 1.545572 1.545349 0.000000 4.524167 1.570261 5.671455 2.514926 2.542712 3.912357 3.926624 4.396266 0.000000 4.691830 1.524356 6.713249 2.530596 2.531618 3.126975 3.126250 3.733819 2.512969 0.000000 3.312070 2.495576 4.389700 3.817196 2.935792 5.049825 4.416011 5.281325 1.455588 2.968340 0.000000 2.348488 3.486582 3.376335 4.927033 3.574293 6.027321 4.976317 6.077601 2.681160 3.687792 1.233368 0.000000 1.466200 4.722415 2.431817 6.229603 4.503672 7.170320 5.727279 7.027075 4.135775 4.720613 2.710263 1.488033 0.000000 2.478613 5.509291 3.565035 7.022183 5.534736 7.928248 6.641307 7.944146 4.989637 5.096263 3.616163 2.515337 1.540321 0.000000 2.435242 5.847983 1.360696 7.268101 5.524991 8.299022 6.816390 8.071581 5.020552 6.099245 3.622349 2.505106 1.564587 2.555385 0.000000 3.741792 5.682908 4.668589 7.089555 6.077081 8.120266 7.249952 8.397599 4.990320 5.138394 3.751070 2.927466 2.578916 1.415517 3.440811 0.000000 2.858969 6.529189 3.974509 8.063494 6.368937 8.799262 7.272118 8.680084 6.224524 5.982751 4.884803 3.771669 2.543669 1.415082 3.313604 2.448523 0.000000 3.788193 6.674017 2.431753 8.017536 6.580177 9.196214 7.967563 9.123063 5.594068 6.927053 4.242331 3.262136 2.637937 3.146525 1.409174 3.549091 3.979240 0.000000 4.885910 6.820244 5.823312 8.180487 7.290169 9.143434 8.354308 9.495538 6.224192 6.056492 5.082251 4.323334 3.873878 2.451827 4.642512 1.413567 2.827987 4.601164 0.000000 4.245047 7.535820 5.281732 9.033487 7.531406 9.747366 8.369862 9.742435 7.247344 6.783281 5.964392 4.930581 3.847346 2.447761 4.547056 2.823375 1.411566 4.939012 2.446020 0.000000 4.828708 7.827254 2.810804 9.108003 7.618392 10.294251 8.995860 10.130283 6.704952 8.218072 5.434027 4.531874 3.900319 4.465535 2.418878 4.902409 5.093874 1.412969 5.835650 5.996618 0.000000 5.090923 7.669621 6.081974 9.091891 7.943952 9.910530 8.866455 10.121575 7.252858 6.822063 6.051809 5.157283 4.371638 2.832727 5.098585 2.449157 2.451596 5.204436 1.413379 1.415008 6.327017 0.000000 3.860038 7.484367 1.362386 8.791200 6.803402 9.716843 7.953449 9.199545 6.732723 7.993384 5.510153 4.571741 3.716573 4.724037 2.349413 5.723106 5.045386 2.789492 6.800729 6.240378 2.432795 7.026380 0.000000 4.862448 8.194688 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3.943470 2.136663 3.504979 1.105254 2.191930 4.669864 4.107660 4.971158 5.359133 5.910967 6.932590 6.860906 7.717848 7.441251 8.096476 8.852797 8.609351 9.015869 9.258797 7.697308 8.840899 4.126872 4.991105 2.525914 2.466686 4.349103 3.897208 1.763822 0.000000 7.164154 4.006916 8.959419 3.501080 3.507256 2.184364 2.186490 1.103424 5.455127 4.484504 6.295144 7.028667 7.883567 8.737255 8.971767 9.230348 9.361530 10.079617 10.264948 10.379327 11.092599 10.803892 10.047440 11.081759 3.833066 4.360079 4.367365 3.848580 2.561924 2.488095 2.489362 2.564766 0.000000 6.740821 3.439935 8.141054 2.844755 2.853288 2.182192 2.182541 1.108236 4.562024 4.480141 5.497212 6.328103 7.315743 8.387841 8.185012 8.875577 9.186985 9.198048 10.060926 10.332969 10.092699 10.738107 9.106533 10.054332 2.666588 3.863787 3.874049 2.685742 2.479301 3.099493 3.100177 2.478985 1.774861 0.000000 5.014098 2.156536 5.794608 2.644343 2.757612 4.053092 4.123262 4.404480 1.105529 3.443235 2.130926 3.266953 4.681800 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3.164786 2.602079 2.795876 2.183947 3.575196 1.097071 3.444669 3.522201 2.176287 3.920382 4.881901 3.440544 5.897687 5.935287 6.878523 6.416590 5.129097 6.194498 8.560369 7.639736 6.984936 7.627024 8.980560 8.493817 5.095005 4.265522 5.733770 3.987990 4.746570 4.757609 0.000000 2.510655 6.716669 3.618735 8.258196 6.300352 8.881744 7.090505 8.571506 6.541870 6.279909 5.217417 4.083539 2.720960 2.171132 3.345382 3.435554 1.094120 4.257052 3.921858 2.183499 5.217379 3.446902 4.666177 5.396167 8.664802 8.674259 5.211440 6.816839 9.966328 8.795884 6.795474 7.100751 9.197459 9.041871 7.212690 7.138090 6.699372 5.203685 6.895554 2.873360 4.343090 0.000000 4.255279 6.637986 3.414538 7.951502 6.791410 9.200731 8.213754 9.306061 5.470372 6.757002 4.155746 3.273500 2.884771 3.002020 2.181259 2.949596 3.993757 1.093632 3.909301 4.745028 2.189897 4.712017 3.882447 3.443898 7.982788 8.080671 6.037139 6.815773 10.064876 9.436753 8.388193 8.480307 10.280964 9.447962 5.813486 5.751527 7.710290 5.961404 6.943015 4.310263 2.776655 4.533926 0.000000 5.851109 7.230063 6.724520 8.479331 7.891458 9.498956 8.977333 10.007172 6.557290 6.425055 5.555234 4.969716 4.753887 3.443277 5.471760 2.177554 3.923400 5.247353 1.095417 3.439820 6.441840 2.178766 7.655138 7.569785 9.027363 8.243941 7.190435 8.467438 10.392405 9.233221 8.649698 9.567121 10.792117 10.581736 7.460854 6.345801 7.177949 5.586226 6.201422 6.563443 2.502362 5.017231 4.395585 0.000000 4.883333 8.397684 5.878578 9.898498 8.284177 10.511299 9.002716 10.419892 8.215189 7.605833 6.941138 5.889798 4.716472 3.438690 5.329275 3.918554 2.173949 5.769291 3.438842 1.095193 6.701770 2.179250 6.756515 7.157782 10.462867 10.110593 7.259278 8.943143 11.588554 10.220550 8.507680 9.163785 10.984186 11.037568 9.049582 8.553860 7.979684 6.518508 7.975459 5.364490 5.015541 2.514036 5.673712 4.345551 0.000000 5.849357 8.598250 3.905226 9.825776 8.513494 11.085085 9.934046 11.012252 7.367648 8.978854 6.152064 5.329391 4.808038 5.198839 3.418667 5.402187 5.843895 2.179597 6.194908 6.583116 1.094441 6.742486 3.430601 2.183108 9.638592 10.058767 7.784375 8.284951 11.893830 11.477936 10.266780 10.004836 12.002629 10.958457 7.406034 7.758022 9.914307 8.233719 9.249424 5.467787 5.303961 6.080036 2.531079 6.657327 7.291719 0.000000 6.153127 8.610480 7.118612 9.993493 8.942420 10.779707 9.811207 11.043666 8.223582 7.668285 7.073649 6.224132 5.466632 3.927888 6.149902 3.442091 3.443532 6.167020 2.179700 2.181299 7.217925 1.095162 8.007781 8.085882 10.617086 9.930554 8.063335 9.625356 11.775998 10.413420 9.313872 10.226874 11.689508 11.704440 9.151923 8.237534 8.187145 6.677331 7.686837 6.800213 4.344861 4.352870 5.622032 2.511285 2.511781 7.542484 0.000000 4.357093 8.014037 2.094552 9.276291 7.152692 10.089447 8.168635 9.417779 7.396021 8.587767 6.255512 5.373598 4.523967 5.577834 3.320346 6.678895 5.753552 3.882578 7.746213 6.963622 3.439364 7.872470 1.094014 2.193140 9.043168 9.949399 6.337636 6.839644 10.968214 10.567057 8.568008 7.768021 10.203069 9.265955 7.297545 8.282748 9.187728 7.860488 9.324794 3.377608 6.895345 5.201902 4.974961 8.644078 7.369071 4.357931 8.843120 0.000000 5.893222 9.183763 3.404789 10.408587 8.670788 11.480186 9.922771 11.068576 8.187195 9.750066 7.006188 6.142965 5.418944 6.191385 3.863450 6.893717 6.551473 3.443120 7.822561 7.522569 2.191493 8.108094 2.175765 1.093485 10.112817 10.886282 7.912601 8.303389 12.302120 11.976715 10.349307 9.713409 11.976615 10.887411 8.055745 8.855143 10.542971 9.015570 10.267721 5.129011 6.963073 6.349189 4.364560 8.519130 8.027509 2.534425 8.979587 2.533259 0.000000 C21H25N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:10,22,8,19,20,21,24,6,7,11,16,17,18,12,23,4,5,9,14,15,13,3,2,1/E:(4,5)(8,9)(11,12)(16,17)/CRV:2.3,4.3,5.3,6.3,7.3,10.2,11.3,12.3,13.3,14.2,15.3,19.3,20.3,22.2,23.4/rA:49ON4N2CCCCCCCC2C2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s2;s9;s11;s1s12;s13;s3s13;s14;s14;s15;s16;s17;s18;s19s20;s3;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386207 0.1304955 0.1093627 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= 18915 NPrTT= 95845 LenC2= 16047 LenP2D= 49526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.85D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.953471967484 -997.988818835911 -0.035346868427 -998.253099582980 -0.264280747069 -998.283728872694 -0.030629289713 -998.310268217354 -0.026539344661 -998.317564408178 -0.007296190824 -998.318766363522 -0.001201955343 -998.318826327216 -0.000059963694 -998.318835026864 -0.000008699648 -998.318830825448 0.000004201416 -998.318831407867 -0.000000582419 -998.318831602609 -0.000000194741 -998.318832080917 -0.000000478308 -998.318832134182 -0.000000053265 -998.318832138635 -0.000000004453 -998.318832139194 -0.000000000558 -998.318832139373 -0.000000000179 -998.318832139317 0.000000000055 -998.318832139 18 9.930979813280e+02 -6.245386887367e+03 2.281216690893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565429. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.51D+02 5.76D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.19D+02 2.20D+00. 147 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.89D-01 8.06D-02. 147 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.55D-04 9.74D-04. 87 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.49D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.48D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.03D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 681 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.209 -1.318 237.547 7.495 -12.547 204.117 396.424 2.940 411.606 26.897 -42.823 427.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6070.300S Sun Nov 5 05:09:43 2017 -18.84553 -14.26064 -14.11307 -10.11350 -10.09244 -10.09174 -10.07942 -10.07609 -10.05563 -10.04061 -10.04029 -10.03672 -10.03490 -10.03119 -10.02300 -10.02287 -10.01821 -10.01464 -10.00428 -9.99124 -9.98721 -9.98454 -9.98431 -9.98402 -1.06179 -1.03113 -0.97117 -0.87999 -0.86435 -0.84660 -0.84175 -0.83216 -0.82167 -0.80335 -0.78691 -0.76688 -0.75538 -0.72487 -0.71999 -0.70789 -0.67920 -0.65832 -0.64586 -0.63203 -0.62250 -0.61645 -0.60031 -0.59069 -0.58448 -0.56451 -0.56087 -0.55440 -0.54303 -0.53445 -0.52964 -0.52822 -0.51876 -0.51079 -0.50154 -0.50014 -0.49590 -0.49341 -0.48777 -0.48692 -0.47297 -0.46821 -0.46269 -0.45536 -0.45467 -0.45335 -0.43122 -0.42368 -0.42047 -0.41702 -0.40652 -0.39292 -0.39159 -0.38154 -0.37140 -0.36164 -0.35613 -0.34017 -0.32739 -0.31976 -0.30740 -0.30156 -0.16820 -0.15813 -0.15282 -0.12157 -0.11827 -0.11197 -0.09127 -0.06835 -0.06326 -0.05898 -0.04880 -0.04360 -0.03169 -0.02445 -0.01824 -0.01532 -0.01116 -0.00142 0.00526 0.01147 0.01168 0.01675 0.02120 0.02781 0.03327 0.03545 0.03995 0.04209 0.04464 0.04712 0.05825 0.05966 0.06094 0.06841 0.06890 0.07237 0.07393 0.07914 0.08225 0.08665 0.08868 0.09144 0.10077 0.11063 0.11506 0.11984 0.12544 0.13477 0.13741 0.14006 0.14618 0.14768 0.15255 0.15381 0.16514 0.16776 0.17054 0.17829 0.18168 0.18794 0.18921 0.19254 0.19594 0.20243 0.20346 0.21112 0.21467 0.21969 0.23306 0.23438 0.24108 0.24632 0.25343 0.25872 0.26656 0.26860 0.27469 0.27849 0.28248 0.28600 0.29086 0.29370 0.30134 0.30391 0.30510 0.31123 0.32290 0.32665 0.32931 0.33401 0.33816 0.34326 0.35745 0.35994 0.36450 0.37514 0.38081 0.38248 0.38849 0.39736 0.41247 0.41869 0.42431 0.44138 0.44578 0.45592 0.46884 0.48318 0.49520 0.49986 0.50423 0.52100 0.52666 0.54039 0.54705 0.55114 0.56569 0.57029 0.59275 0.60108 0.60476 0.64461 0.64662 0.66599 0.68291 0.70208 0.71002 0.72834 0.74772 0.76441 0.77041 0.77755 0.79364 0.79663 0.80707 0.81346 0.82613 0.83580 0.84341 0.85028 0.86170 0.86749 0.87037 0.88103 0.88885 0.89123 0.90974 0.91962 0.92830 0.95061 0.95983 0.96847 0.98133 0.98497 0.99737 1.02750 1.03653 1.04553 1.04717 1.05758 1.06112 1.07510 1.10522 1.11348 1.12964 1.13983 1.16023 1.17574 1.19468 1.19628 1.24319 1.25907 1.27908 1.29165 1.30053 1.36293 1.39911 1.42346 1.44006 1.75014 22.20560 22.29438 22.31444 22.36213 22.40459 22.42111 22.42901 22.45283 22.47475 22.47946 22.49318 22.49465 22.52757 22.53149 22.53897 22.57321 22.60403 22.61564 22.63365 22.69963 22.75693 31.31656 31.42651 41.50725 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458694 -0.082126 -0.157521 -0.346805 -0.360653 -0.441927 -0.443432 -0.398647 -0.408651 -0.581034 -0.164457 0.191005 -0.085961 0.437332 0.154571 -0.417824 -0.385077 -0.275838 -0.233908 -0.222689 -0.176196 -0.232660 -0.346697 -0.165000 0.255029 0.262471 0.319171 0.251266 0.256865 0.238457 0.236908 0.259001 0.258497 0.212413 0.293828 0.288357 0.265265 0.300401 0.255602 0.383627 0.238378 0.268243 0.261961 0.236979 0.240677 0.258291 0.243906 0.265017 0.252275 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.075067 -0.082126 -0.157521 0.170695 0.209785 0.053395 0.052477 0.072262 0.173534 0.240234 -0.164457 0.191005 -0.085961 0.437332 0.154571 -0.179447 -0.116834 -0.013877 0.003071 0.017989 0.082095 0.011246 -0.081679 0.087276 1.00000 -3.78170446e+00 -6.65280364e-01 -1.44687944e+00 2.61209317e+02 -1.31848718e+00 2.37547334e+02 7.49510411e+00 -1.25465755e+01 2.04116720e+02 -14.4555 -8.5675 -0.0002 0.0003 0.0005 1.4989 4.9909 14.4914 23.8810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5025 14.0034 23.8203 31.2337 36.7611 51.9320 71.0678 92.9324 140.4776 176.3587 179.4002 187.5352 219.5241 225.2649 255.4572 273.3349 282.0015 314.7126 327.1080 345.3153 357.8536 370.1696 401.9889 404.3407 408.8167 417.7869 430.5832 444.3123 461.7046 480.3945 510.4267 529.7232 587.9359 604.1751 615.1535 624.0228 651.3639 678.6386 699.7978 705.5386 738.1592 765.4317 776.6671 782.2654 807.1222 811.0843 832.0972 854.6423 858.2801 869.9883 887.7952 900.7973 912.6884 929.2610 937.1621 944.4173 968.3397 972.2566 978.4174 980.2484 983.8624 989.9478 994.1338 1005.3035 1007.4903 1009.6842 1027.1700 1038.2646 1049.0474 1085.7994 1097.3354 1111.4657 1120.0552 1143.2561 1152.2065 1170.0905 1171.3310 1177.1398 1177.9137 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