Gaussian 09 GINC-KIMIK2063 CBGUSER 000202374 EM64L-G09RevD.01 7-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 319.6797999999998 0 1 AuxInfo=1/0/N:24,20,21,19,17,14,23,18,9,16,6,15,10,11,22,7,8,12,13,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:45ClO1NNCCC3C3CCC3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s3;s7s9;s4s8;s2s4s10;s7;s8;s4;s11;s12;s14;s16;s17s19;s1s15;s18s22;s20;s5;s6;s6;s9;s9;s10;s10;s14;s16;s16;s15;s17;s18;s19;s20;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3996.inp" -scrdir="/scratch/" chk=000202374.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202374 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 35 16 14 14 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 34.9688527 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 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 22 13 5 6 10 12 13 16 7 8 25 9 26 27 11 14 12 15 11 28 29 13 30 31 17 18 19 32 22 35 20 33 34 21 36 23 37 21 38 24 39 40 41 23 42 43 44 45 1.7243 1.215 1.5002 1.4988 1.4957 1.4374 1.4162 1.4935 1.5181 1.5226 1.1338 1.5356 1.1118 1.1113 1.405 1.4047 1.4165 1.3985 1.5009 1.1075 1.1148 1.5251 1.1208 1.1136 1.4046 1.4082 1.3949 1.0896 1.3958 1.0943 1.5368 1.1107 1.1185 1.3949 1.0884 1.3939 1.0905 1.3998 1.0882 1.5248 1.1091 1.1079 1.0888 1.3968 1.0905 1.0959 1.0972 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 12 12 13 3 3 3 7 7 8 3 3 3 9 9 26 5 5 11 5 5 12 6 6 6 11 11 28 3 3 3 13 13 30 7 7 9 4 4 8 2 2 4 7 7 19 8 8 22 4 4 4 20 20 33 11 11 21 12 12 23 14 14 21 16 16 16 24 24 39 17 17 19 1 1 15 18 18 22 20 20 20 43 43 44 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 10 10 13 16 16 7 8 25 8 25 25 9 26 27 26 27 27 11 14 14 12 15 15 11 28 29 28 29 29 13 30 31 30 31 31 9 17 17 8 18 18 4 10 10 19 32 32 22 35 35 20 33 34 33 34 34 21 36 36 23 37 37 21 38 38 24 39 40 39 40 40 19 41 41 15 23 23 22 42 42 43 44 45 44 45 45 111.8999 112.9352 110.0747 122.3568 118.196 118.9671 111.8043 112.7024 104.6785 112.1822 106.391 108.5442 107.8082 112.9226 108.8757 110.3301 109.6037 107.2672 122.1994 118.2318 119.5643 119.4345 121.6342 118.93 112.0136 109.6017 109.3433 111.2971 108.2161 106.1747 112.4101 106.0932 114.0799 107.1718 109.6541 106.9928 120.5937 119.6767 119.706 120.6091 118.8892 120.4892 119.64 123.2598 116.8625 120.4544 119.8157 119.7294 119.5951 120.34 120.0605 111.3248 109.1263 108.1049 110.9697 110.2027 106.9716 120.3581 119.841 119.8005 120.1509 120.0668 119.7793 119.9275 120.0277 120.0448 110.8129 109.7289 110.2658 109.9165 110.0929 105.9088 120.0169 120.0091 119.9738 119.0049 118.9783 122.0167 118.7694 120.5936 120.6352 111.9914 111.7043 110.9846 107.5675 107.2663 107.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 13 13 16 16 12 12 16 16 12 12 12 13 13 13 3 3 8 8 25 25 3 3 7 7 25 25 3 3 3 26 26 26 27 27 27 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 6 6 28 28 29 29 3 3 30 30 31 31 7 7 9 9 4 4 8 8 7 7 32 32 8 8 35 35 4 4 4 33 33 33 34 34 34 11 11 36 36 12 12 37 37 14 14 38 38 16 16 16 39 39 39 40 40 40 1 1 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 7 8 25 7 8 25 9 26 27 9 26 27 13 30 31 13 30 31 8 18 8 18 2 10 2 10 20 33 34 20 33 34 11 14 11 14 11 14 12 15 12 15 12 15 11 28 29 11 28 29 11 28 29 9 17 9 17 19 32 19 32 4 18 4 18 22 35 22 35 7 17 7 17 7 17 2 4 2 4 2 4 21 36 21 36 23 37 23 37 21 38 21 38 1 23 1 23 24 39 40 24 39 40 24 39 40 19 41 19 41 22 42 22 42 17 41 17 41 43 44 45 43 44 45 43 44 45 18 42 18 42 -46.1004 81.3566 -160.8707 -170.976 -43.519 74.2536 66.8982 -55.2451 -174.2692 -166.6551 71.2016 -47.8226 -43.587 -160.4176 82.0598 -169.4491 73.7203 -43.8023 -42.0995 136.6177 129.863 -51.4198 176.8855 -8.5323 4.9825 179.5647 -68.0131 54.8071 170.8108 104.2283 -132.9514 -16.9478 13.0614 -166.1572 -114.6746 66.1067 126.7745 -52.4441 73.7647 -105.8219 -158.9783 21.4351 -41.7067 138.7068 -52.712 -176.7571 67.2406 71.018 -53.0271 -169.0294 -171.0786 64.8764 -51.1259 -1.4819 -179.71 177.7266 -0.5015 179.7441 -0.5219 0.5042 -179.7617 -3.5035 177.7999 176.0943 -2.6023 -178.414 0.8249 1.9974 -178.7637 21.7236 -160.0488 144.8159 -36.9564 -98.8856 79.3421 -107.3887 78.2433 8.7959 -165.572 124.5922 -49.7757 0.1696 179.9214 -178.0744 1.6773 -177.3375 2.0376 1.3812 -179.2437 -0.1698 179.9104 -179.9041 0.1761 179.7422 -0.1894 0.5011 -179.4305 179.5666 -58.8677 57.4169 57.811 179.3767 -64.3387 -60.4915 61.0742 177.3588 0.1666 -179.9856 -179.5853 0.2626 0.4425 179.9551 -178.9344 0.5782 -0.1671 179.985 179.7527 -0.0953 -60.6382 60.0989 179.5111 177.9063 -61.3566 58.0556 61.6123 -177.6506 -58.2384 179.0158 -0.4965 -1.0526 179.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 16101 LenP2D= 50883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.07D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00300 0.00412 0.00566 0.00728 0.00744 0.00886 0.01210 0.01275 0.01372 0.01447 0.01663 0.01728 0.01829 0.02072 0.02078 0.02090 0.02095 0.02100 0.02119 0.02122 0.02136 0.02138 0.02157 0.02167 0.02216 0.02821 0.03091 0.03547 0.03708 0.04336 0.04658 0.04976 0.05035 0.05177 0.05440 0.05528 0.05566 0.05785 0.05986 0.06405 0.06919 0.07622 0.08021 0.08184 0.08785 0.09248 0.09311 0.09850 0.10107 0.11106 0.12131 0.12582 0.13085 0.15027 0.15656 0.15892 0.15962 0.15978 0.15994 0.15998 0.16002 0.16006 0.16057 0.16110 0.17951 0.18853 0.20367 0.20693 0.21183 0.21963 0.22000 0.22373 0.22510 0.23216 0.23676 0.24411 0.24793 0.25005 0.25119 0.26256 0.26916 0.27109 0.28057 0.28555 0.29077 0.29495 0.29679 0.29901 0.30453 0.30873 0.31594 0.31738 0.31964 0.32096 0.32120 0.32302 0.32381 0.32452 0.32691 0.32764 0.32864 0.32939 0.33921 0.34011 0.34093 0.34381 0.34705 0.34756 0.34846 0.34952 0.34971 0.35015 0.35234 0.38469 0.39703 0.40247 0.41417 0.41765 0.44013 0.44384 0.44756 0.45392 0.45810 0.45924 0.46262 0.46589 0.49238 0.85772 RFO step: Lambda=-1.06100997D-08. 1 2 0.00096240 0.00000078 0.00000052 0.00000007 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 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 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 3.44989 2.39351 2.83047 2.80291 2.81409 2.72217 2.65767 2.81314 2.88555 2.91411 2.09492 2.90362 2.11362 2.08865 2.68229 2.67975 2.70049 2.67458 2.87482 2.09193 2.09302 2.89981 2.08373 2.11387 2.68150 2.67885 2.66302 2.07345 2.65562 2.06688 2.92173 2.08679 2.08574 2.66409 2.07354 2.66384 2.06873 2.67514 2.06997 2.91646 2.08987 2.09392 2.07054 2.66128 2.06653 2.09114 2.08973 2.08728 1.97827 1.97280 1.94844 2.12782 2.10020 2.05395 1.94684 1.94074 1.84722 1.98442 1.87450 1.86137 1.90716 1.95688 1.88071 1.92805 1.91899 1.87108 2.12972 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0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00011 0.00001 0.00008 0.00004 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00010 0.00010 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00011 0.00012 0.00012 0.00007 0.00007 0.00007 -0.00005 -0.00005 -0.00004 -0.00006 -0.00011 -0.00018 -0.00023 0.00003 0.00008 0.00014 0.00019 -0.00180 -0.00181 -0.00171 -0.00191 -0.00192 -0.00182 -0.00017 -0.00014 -0.00017 -0.00014 -0.00012 -0.00009 -0.00004 -0.00002 -0.00003 -0.00001 -0.00008 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00014 0.00010 0.00011 0.00007 -0.00008 -0.00007 -0.00005 -0.00004 0.00003 0.00008 0.00002 0.00006 -0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00006 -0.00011 -0.00006 -0.00010 -0.00008 -0.00013 -0.00004 -0.00003 -0.00007 -0.00006 0.00000 -0.00003 -0.00005 -0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00007 0.00007 0.00004 0.00010 0.00010 0.00007 0.00005 0.00006 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00005 0.00004 0.00002 0.00004 0.00002 0.00024 0.00024 0.00024 0.00028 0.00028 0.00027 0.00023 0.00023 0.00023 -0.00001 -0.00003 0.00002 0.00000 3.44986 2.39353 2.83043 2.80288 2.81405 2.72215 2.65765 2.81315 2.88556 2.91411 2.09492 2.90362 2.11362 2.08866 2.68228 2.67975 2.70049 2.67456 2.87481 2.09193 2.09302 2.89980 2.08374 2.11387 2.68150 2.67885 2.66301 2.07345 2.65561 2.06688 2.92175 2.08677 2.08574 2.66408 2.07353 2.66383 2.06873 2.67514 2.06997 2.91644 2.08987 2.09393 2.07054 2.66129 2.06653 2.09114 2.08973 2.08728 1.97830 1.97286 1.94847 2.12784 2.10029 2.05383 1.94685 1.94074 1.84726 1.98440 1.87447 1.86135 1.90716 1.95688 1.88073 1.92804 1.91899 1.87107 2.12972 2.06820 2.08526 2.06830 2.13772 2.07618 1.95095 1.92184 1.89158 1.92546 1.90175 1.87003 1.97576 1.88960 1.95072 1.86114 1.89237 1.89044 2.10558 2.07747 2.09978 2.09786 2.09142 2.09389 2.12102 2.13793 2.02286 2.11409 2.07913 2.08996 2.09175 2.09024 2.10051 1.96152 1.90120 1.87249 1.91946 1.91079 1.89684 2.11655 2.07593 2.09071 2.10922 2.09346 2.08014 2.08594 2.09725 2.10000 1.94520 1.89424 1.90959 1.91877 1.91881 1.87574 2.08705 2.09739 2.09874 2.07903 2.07621 2.12793 2.06686 2.10861 2.10758 1.94342 1.93744 1.93738 1.88320 1.88024 1.87953 -0.79914 1.43605 -2.83247 -3.03868 -0.80349 1.21117 1.14625 -0.99739 -3.05232 -2.88488 1.25467 -0.80025 -0.73453 -2.79404 1.40842 -2.98946 1.23422 -0.84651 -0.82016 2.31662 2.26713 -0.87927 3.09627 -0.10030 0.00760 3.09422 -1.53028 0.60134 2.65167 1.55926 -2.59230 -0.54197 0.23565 -2.90388 -1.97594 1.16772 2.25235 -0.88718 1.27678 -1.81642 -2.79162 0.39836 -0.72915 2.46083 -0.87651 -3.02322 1.21962 1.28424 -0.86247 -2.90282 -2.93732 1.19915 -0.84119 -0.03028 3.13978 3.10923 -0.00390 3.13982 -0.00440 0.00024 3.13921 0.00720 -3.12958 3.10214 -0.03464 3.12019 -0.06107 0.02719 3.12912 0.35064 -2.81978 2.49530 -0.67513 -1.73952 1.37325 -1.84236 1.35479 0.23364 -2.85239 2.26585 -0.82018 0.00423 -3.13897 -3.10900 0.03100 -3.12060 -0.00849 0.01619 3.12831 0.00319 -3.13816 -3.13577 0.00607 3.13431 -0.00109 0.03261 -3.10279 3.13423 -1.03349 1.00841 1.01299 3.12845 -1.11283 -1.06999 1.04547 3.08737 -0.00083 3.14146 -3.14080 0.00148 0.00985 3.13401 -3.10249 0.02167 -0.00288 3.13802 3.13847 -0.00382 -1.05417 1.04438 3.13426 3.12791 -1.05673 1.03316 1.06631 -3.11833 -1.02845 3.13016 0.00598 -0.01761 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.005754 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.480163e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 22 13 5 6 10 12 13 16 7 8 25 9 26 27 11 14 12 15 11 28 29 13 30 31 17 18 19 32 22 35 20 33 34 21 36 23 37 21 38 24 39 40 41 23 42 43 44 45 1.8256 1.2666 1.4978 1.4832 1.4892 1.4405 1.4064 1.4886 1.527 1.5421 1.1086 1.5365 1.1185 1.1053 1.4194 1.4181 1.429 1.4153 1.5213 1.107 1.1076 1.5345 1.1027 1.1186 1.419 1.4176 1.4092 1.0972 1.4053 1.0937 1.5461 1.1043 1.1037 1.4098 1.0973 1.4096 1.0947 1.4156 1.0954 1.5433 1.1059 1.1081 1.0957 1.4083 1.0936 1.1066 1.1058 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 12 12 13 3 3 3 7 7 8 3 3 3 9 9 26 5 5 11 5 5 12 6 6 6 11 11 28 3 3 3 13 13 30 7 7 9 4 4 8 2 2 4 7 7 19 8 8 22 4 4 4 20 20 33 11 11 21 12 12 23 14 14 21 16 16 16 24 24 39 17 17 19 1 1 15 18 18 22 20 20 20 43 43 44 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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119.1826 119.5156 120.1634 120.321 111.4504 108.5353 109.4136 109.9363 109.9381 107.4711 119.5791 120.1716 120.2493 119.1195 118.9576 121.922 118.4221 120.8144 120.7558 111.3502 111.0075 111.0029 107.899 107.7297 107.6897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 13 13 16 16 12 12 16 16 12 12 12 13 13 13 3 3 8 8 25 25 3 3 7 7 25 25 3 3 3 26 26 26 27 27 27 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 6 6 28 28 29 29 3 3 30 30 31 31 7 7 9 9 4 4 8 8 7 7 32 32 8 8 35 35 4 4 4 33 33 33 34 34 34 11 11 36 36 12 12 37 37 14 14 38 38 16 16 16 39 39 39 40 40 40 1 1 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 7 8 25 7 8 25 9 26 27 9 26 27 13 30 31 13 30 31 8 18 8 18 2 10 2 10 20 33 34 20 33 34 11 14 11 14 11 14 12 15 12 15 12 15 11 28 29 11 28 29 11 28 29 9 17 9 17 19 32 19 32 4 18 4 18 22 35 22 35 7 17 7 17 7 17 2 4 2 4 2 4 21 36 21 36 23 37 23 37 21 38 21 38 1 23 1 23 24 39 40 24 39 40 24 39 40 19 41 19 41 22 42 22 42 17 41 17 41 43 44 45 43 44 45 43 44 45 18 42 18 -45.7934 82.2742 -162.2944 -174.103 -46.0354 69.396 65.676 -57.1457 -174.8841 -165.2976 71.8806 -45.8577 -42.0895 -160.0906 80.6926 -171.2808 70.718 -48.4987 -46.9884 132.7388 129.907 -50.3658 177.4017 -5.7509 0.4276 177.275 -87.5755 34.5583 152.0272 89.4487 -148.4175 -30.9486 13.5114 -166.3719 -113.2033 66.9134 129.0569 -50.8264 73.1566 -104.0722 -159.9459 22.8253 -41.7723 140.9989 -50.2197 -173.2171 69.8782 73.5821 -49.4154 -166.32 -168.2949 68.7077 -48.1969 -1.7426 179.8904 178.1395 -0.2274 179.9032 -0.2482 0.0168 179.8655 0.4104 -179.3164 177.7388 -1.988 178.7766 -3.4969 1.5598 179.2863 20.0929 -161.5611 142.9728 -38.6812 -99.6639 78.6821 -105.5558 77.6302 13.39 -163.424 129.8284 -46.9856 0.2444 -179.848 -178.1281 1.7795 -178.7973 -0.4847 0.9304 179.243 0.1827 -179.8035 -179.6651 0.3488 179.5814 -0.0624 1.8685 -177.7753 179.5741 -59.219 57.7752 58.0343 179.2411 -63.7647 -61.3089 59.898 176.8922 -0.0463 179.9924 -179.9531 0.0856 0.5638 179.5641 -177.7616 1.2388 -0.1673 179.794 179.8189 -0.2198 -60.4132 59.8246 179.5664 179.2001 -60.5621 59.1798 61.0815 -178.6807 -58.9389 179.3454 0.3444 -1.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.6797999999998 AuxInfo=1/0/N:24,20,21,19,17,14,23,18,9,16,6,15,10,11,22,7,8,12,13,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:45ClO1NNCCC3C3CCC3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s3;s7s9;s4s8;s2s4s10;s7;s8;s4;s11;s12;s14;s16;s17s19;s1s15;s18s22;s20;s5;s6;s6;s9;s9;s10;s10;s14;s16;s16;s15;s17;s18;s19;s20;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.974271 0.000000 6.087535 3.377910 0.000000 5.933649 2.276795 3.205867 0.000000 5.241008 3.839086 1.500189 2.899138 0.000000 5.932100 4.704396 1.498850 4.454381 2.484851 0.000000 5.299326 5.244610 2.499441 4.360296 1.518139 2.843096 0.000000 3.995216 4.204846 2.516392 2.479160 1.522650 3.213418 2.523630 0.000000 6.442309 5.754760 2.452000 5.545443 2.978065 1.535566 2.524546 4.007674 0.000000 6.392803 2.415448 1.495699 2.506667 2.497295 2.454110 3.837386 2.863048 3.777220 0.000000 5.882273 6.026012 2.846502 5.443044 2.559704 2.517619 1.405028 3.588383 1.500898 4.312452 0.000000 4.497728 3.593597 3.210946 1.437395 2.538702 4.145077 3.811958 1.416549 5.182950 2.884677 4.918704 0.000000 6.782397 1.214973 2.510409 1.416231 2.856480 3.819484 4.344184 3.043005 4.961623 1.525064 5.170791 2.500155 0.000000 5.317232 6.053441 3.784941 4.926989 2.509059 4.236693 1.404678 3.116056 3.808859 4.998448 2.427918 4.292628 5.202904 0.000000 2.693618 5.568906 3.502787 3.745667 2.551045 3.678886 2.877990 1.398460 4.275196 3.985615 3.717250 2.424639 4.381259 3.242280 0.000000 6.790146 2.753767 4.561516 1.493542 4.090191 5.894696 5.430730 3.671620 6.887540 3.887825 6.638356 2.515047 2.507029 5.715551 4.841051 0.000000 6.413090 7.360839 4.244773 6.735872 3.839258 3.803586 2.429254 4.756130 2.512983 5.716471 1.404621 6.132520 6.535715 2.793552 4.633137 7.851696 0.000000 3.985192 4.655410 4.509468 2.450466 3.838918 5.236541 4.945563 2.452286 6.318037 4.047536 6.027651 1.408166 3.655783 5.258029 2.808076 3.033177 7.155384 0.000000 5.899674 7.377094 4.917955 6.321440 3.802592 5.100917 2.430074 4.407813 4.305419 6.243493 2.805035 5.638995 6.555147 1.394936 4.260281 7.084827 2.420477 6.516919 0.000000 6.955529 3.678687 4.984528 2.502395 4.147524 6.366498 5.192583 3.910720 7.069671 4.741086 6.520959 3.123762 3.457622 5.122357 4.994738 1.536843 7.562685 3.709614 6.394567 0.000000 6.420710 7.950253 5.102036 7.108024 4.322696 4.926052 2.805281 5.088040 3.798186 6.544347 2.428793 6.434167 7.127676 2.419448 4.860564 8.044313 1.394866 7.365917 1.399822 7.509953 0.000000 1.724289 6.277279 4.696785 4.209813 3.825059 4.854577 4.254357 2.414976 5.582170 4.864151 5.083864 2.773511 5.099501 4.435860 1.395832 5.103842 5.916212 2.401738 5.368497 5.360295 6.040029 0.000000 2.694084 5.920213 5.130339 3.731299 4.349326 5.542903 5.130302 2.827218 6.494200 4.916257 6.102935 2.428531 4.832787 5.322600 2.442716 4.375731 7.069263 1.393920 6.405511 4.829265 7.201217 1.396831 0.000000 8.106477 4.720101 6.474391 3.847971 5.659491 7.878081 6.635169 5.391218 8.565910 6.146402 7.977629 4.512363 4.754920 6.417709 6.388950 2.520377 8.956547 4.820480 7.599370 1.524827 8.792521 6.592488 5.903821 0.000000 6.016748 3.351344 2.097188 2.627833 1.133840 3.394939 2.135843 2.168455 3.794026 2.810518 3.291921 2.711206 2.608402 2.708609 3.368070 3.511648 4.453230 4.068025 4.038794 3.334296 4.750842 4.510589 4.810116 4.796241 0.000000 5.007544 5.208697 2.186520 4.529016 2.751052 1.111836 3.089709 2.945290 2.186428 2.841561 2.872592 3.909639 4.170573 4.364284 3.050649 6.003265 4.054212 4.769546 5.212955 6.536570 5.084747 4.074995 4.847981 8.053786 3.819661 0.000000 6.770542 4.802984 2.135236 4.952943 3.435428 1.111285 3.909090 4.121238 2.176691 2.592451 3.466422 4.838687 4.082795 5.311893 4.641065 6.392689 4.659738 5.888858 6.150570 7.032966 5.878952 5.705085 6.274818 8.511449 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1.095685 7.103850 8.311675 9.922734 5.872189 6.124607 6.862593 4.823183 5.059313 8.254741 8.042178 4.344061 9.665279 9.975057 5.037710 2.505589 9.551075 2.520589 8.326404 7.887132 0.000000 2.926264 6.871442 6.167238 4.653291 5.489379 6.527801 6.293369 3.948063 7.538670 5.846953 7.218586 3.452768 5.765341 6.483644 3.448903 5.146114 8.168370 2.182270 7.532715 6.004702 8.317228 2.180428 1.093561 6.878706 5.893854 5.754640 7.170903 7.944187 8.439637 6.824111 5.099097 6.049703 4.480627 5.952846 4.346127 8.979087 2.503751 7.924247 6.784813 5.544330 9.214598 0.000000 8.359170 5.235303 7.059089 4.206721 6.242618 8.424780 7.257467 5.807127 9.210721 6.612185 8.627324 4.821548 5.211617 7.036854 6.738404 2.824286 9.620418 4.942020 8.228570 2.202249 9.456341 6.806235 6.000677 1.106586 5.441693 8.526672 9.016315 10.193950 9.492029 7.340772 6.870284 6.078843 2.601693 3.185746 7.594797 10.660243 4.560648 8.325559 3.111832 2.551503 10.391830 6.425470 0.000000 9.408093 4.361269 6.843480 4.201875 6.319627 8.297276 7.431855 6.230572 9.095649 6.278086 8.695211 5.259297 4.761615 7.418003 7.406057 2.814055 9.764657 5.704400 8.648636 2.197354 9.754379 7.704998 6.962734 1.105838 5.389609 8.601828 8.730628 10.143033 9.181390 6.779130 6.738759 6.597508 3.139216 2.611452 8.228923 10.741040 5.326720 8.869651 2.541527 3.110003 10.720520 7.523583 1.788742 0.000000 9.144266 5.253284 7.005029 4.708277 6.162329 8.436491 6.974328 6.145242 8.988103 6.803540 8.306763 5.463447 5.418984 6.635965 7.189994 3.517781 9.182043 5.973671 7.708422 2.196317 8.930019 7.566338 7.032993 1.104541 5.175334 8.734413 9.051304 10.035249 9.108281 7.450201 7.319030 5.707072 3.803217 3.810432 7.876505 10.214077 5.834240 7.741192 2.531967 2.531542 9.805088 7.638439 1.785769 1.784710 0.000000 0.2439674 0.1844749 0.1429164 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 16038 LenP2D= 50520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.60D-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= 279 279 280 280 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1417.72155222594 -1417.72756317273 -0.006010946785 -1417.96604381800 -0.238480645266 -1417.22830534929 0.737738468707 -1418.07750108058 -0.849195731291 -1418.13935281084 -0.061851730264 -1418.14249611659 -0.003143305747 -1418.14268307852 -0.000186961933 -1418.14281055212 -0.000127473591 -1418.14281791062 -0.000007358504 -1418.14296646914 -0.000148558515 -1418.14297327636 -0.000006807230 -1418.14297130061 0.000001975757 -1418.14297371340 -0.000002412789 -1418.14297376740 -0.000000054000 -1418.14297376951 -0.000000002117 -1418.14297376981 -0.000000000294 -1418.14297376985 -0.000000000040 -1418.14297376991 -0.000000000062 -1418.14297377 19 1.412817082539e+03 -7.767889949332e+03 2.713611759553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.72727856e-02 7.83124968e-01 3.58960379e-02 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 17 8 7 7 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 0.022931373 0.040386455 -0.008525017 -0.031931224 -0.066814086 0.011919341 0.002995901 0.006952828 -0.012942961 0.004015432 0.003834193 0.003060389 -0.006018152 -0.013269354 0.010993608 0.001193077 -0.009699280 0.004610215 -0.005836077 -0.004750836 -0.001109787 -0.001829968 -0.006391975 0.002560774 0.002485644 -0.009360681 -0.009576130 0.007594270 -0.014021626 -0.002565861 0.001385437 -0.001423638 -0.005247673 -0.007747711 -0.009607481 -0.002796280 0.017939122 0.056567338 -0.009808636 -0.003843011 0.001284311 0.002428099 0.006190538 0.001921881 -0.002235839 -0.001567461 -0.006777671 -0.007211156 0.003235744 -0.000209402 -0.000248974 -0.004872306 -0.002796424 0.000961144 -0.001009666 0.005349260 0.009245572 0.004901653 -0.000107905 0.000321045 0.010712862 0.002082602 0.004398131 -0.010307933 -0.021455238 0.003521697 -0.006788957 0.005655388 -0.000602766 -0.001864728 -0.000479868 0.006601376 0.004343276 0.008251909 -0.010095908 -0.001732710 0.002841501 -0.000570509 -0.002076316 0.001650602 0.003717119 0.000553625 0.001207563 0.000973445 -0.002602015 0.002952637 -0.002788031 -0.003658246 0.008687412 0.004795528 0.001282768 0.004700805 0.001582466 -0.004417250 0.001081821 0.001548491 0.001960318 -0.001257468 0.002198518 0.006963070 0.007323919 -0.000368145 -0.000868932 0.000376446 0.001326982 0.004235488 -0.001821162 -0.003264128 -0.002094735 -0.000161083 -0.001093580 0.000140582 0.002456751 0.004392790 -0.001562680 -0.000610793 -0.001981009 -0.000991024 0.000846087 -0.001164976 0.004257137 0.001229452 0.002183191 -0.000658613 0.002299787 -0.000769069 -0.003870327 0.005213298 -0.002413355 -0.002398941 -0.005062952 -0.001236697 0.001231664 0.000924676 0.005276567 0.066814086 0.010494437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.15723980860 -1418.15726326911 -0.000023460508 -1418.15726298368 0.000000285429 -1418.15726331216 -0.000000328484 -1418.15726332406 -0.000000011902 -1418.15726332645 -0.000000002380 -1418.15726332672 -0.000000000274 -1418.15726332672 -0.000000000004 -1418.15726333 8 1.411980706639e+03 -7.715180528906e+03 2.687690932103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97465 1.01024 1.08817 0.92824 1.79811 1.78799 1.80142 0.22765 0.22852 0.22793 0.86453 0.73470 0.90081 0.87311 0.68388 0.95924 1.13252 0.85918 0.97338 0.86271 1.14923 1.10400 1.12237 0.36855 0.27969 0.38759 1.15944 0.83073 0.83130 0.78625 0.90299 1.13030 0.96391 0.05774 0.28965 0.10264 1.15920 0.83098 0.81524 0.75826 1.02505 0.95798 1.09549 0.20688 0.05935 0.33022 1.17431 0.81380 0.72114 0.71080 0.91209 0.83784 0.86465 0.14205 0.07840 0.11124 1.17431 0.81416 0.72925 0.64881 0.82697 0.94258 0.86551 0.03796 0.25366 0.12663 1.17434 0.81377 0.74766 0.44639 0.89320 0.82098 0.88324 -0.15602 0.13977 -0.00920 1.17439 0.81378 0.75264 0.40197 0.90109 0.89303 0.78948 -0.15663 -0.10124 0.17367 1.17423 0.81413 0.72235 0.66058 0.89067 0.91927 0.87697 0.14410 0.20671 0.13674 1.17429 0.81409 0.73024 0.67278 0.80450 0.96777 0.88368 0.04636 0.24644 0.15583 1.17439 0.81382 0.75218 0.43900 0.91863 0.79760 0.86654 -0.16374 0.13239 0.02442 1.17435 0.81389 0.75589 0.38070 0.91209 0.84155 0.82666 -0.13295 -0.03028 0.17423 1.17455 0.81394 0.78813 0.27837 0.85257 0.83047 0.79194 0.12187 0.07838 0.17038 1.17437 0.81400 0.75107 0.54354 0.93573 0.80508 0.87797 0.15221 0.20542 0.11363 1.17434 0.81390 0.74998 0.56613 0.95623 0.88853 0.78425 0.22106 -0.02135 0.17960 1.17433 0.81416 0.73518 0.64656 0.80897 0.97333 0.84804 0.10905 0.18421 0.05907 1.17438 0.81401 0.75031 0.56154 0.92745 0.80661 0.88226 0.15188 0.21220 0.11050 1.17435 0.81402 0.75066 0.55304 0.94086 0.90031 0.78168 0.17572 0.05833 0.22235 1.17440 0.81414 0.75318 0.53590 0.91111 0.80503 0.89231 -0.03059 0.22083 0.18000 1.17430 0.81429 0.72679 0.60183 0.88396 0.93215 0.84096 0.12881 0.19593 0.04767 1.17441 0.81414 0.75431 0.54069 0.93243 0.79610 0.87611 0.09576 0.18581 0.07601 1.17449 0.81393 0.74555 0.69219 0.90372 0.79777 0.83395 -0.01515 -0.01034 0.22761 1.17437 0.81407 0.75158 0.54881 0.90124 0.92560 0.79216 -0.02769 0.14207 0.21945 1.17425 0.81438 0.72395 0.68935 0.88042 0.91971 0.90395 0.15742 0.22227 0.19963 0.51370 0.20535 0.51229 0.27363 0.51622 0.25553 0.51167 0.27508 0.50941 0.24864 0.51163 0.22697 0.50854 0.27569 0.51635 0.24057 0.51640 0.28015 0.50847 0.24335 0.50935 0.20016 0.51619 0.24883 0.51411 0.23787 0.51598 0.25424 0.51221 0.25057 0.51354 0.28772 0.51597 0.25604 0.51117 0.23009 0.51060 0.28323 0.50987 0.27026 0.51030 0.26559 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 Cl O N N 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 -0.057016 -0.239218 -0.054952 -0.238653 -0.366316 -0.419844 0.245861 0.357838 -0.545755 -0.495987 0.244792 0.283884 0.099419 -0.373017 -0.312662 -0.352906 -0.391136 -0.371330 -0.256313 -0.346675 -0.245772 -0.163723 -0.241657 -0.685323 0.280956 0.214081 0.228252 0.213248 0.241949 0.261403 0.215766 0.243081 0.203442 0.248174 0.290490 0.234983 0.248019 0.229784 0.237222 0.198732 0.227995 0.258739 0.206168 0.219864 0.224113 0.00000 4.83916318e-02 7.24193025e-01 7.37806796e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1230 1.8407 0.0188 1.8449 -133.5348 -168.6718 -141.4431 -14.0778 -2.1164 5.4567 14.3485 -20.7886 6.4401 -14.0778 -2.1164 5.4567 43.7850 -88.7619 50.9772 21.9267 -2.8919 20.6845 11.3399 -42.2458 15.7145 28.9926 -5313.7388 -3829.9133 -2073.3275 -248.4889 79.6250 -317.5674 292.1754 58.8747 343.2394 -1608.6980 -1253.1211 -935.8175 88.9306 18.0832 -18.7371 0 -1418.1572633 8.356E-9 8.19E-6 10.6677328,-15.4557973,4.7880645,-10.4664649,-1.5734706,4.0569114 C01 [X(C20H21Cl1N2O1)] 0.0483916 0.724193 0.0073781 @ -0.000007105 -0.000017792 0.000001860 -0.000019195 -0.000028031 0.000010573 -0.000009991 0.000018815 -0.000008017 0.000014639 -0.000003106 0.000000671 0.000001091 -0.000019453 -0.000016936 -0.000000612 -0.000009500 0.000008659 0.000007085 -0.000003937 0.000005186 0.000005757 0.000008950 0.000001466 -0.000001595 0.000010865 0.000010634 0.000016836 0.000011720 0.000016513 0.000000707 0.000005074 0.000007156 -0.000009003 -0.000001675 0.000000573 0.000014359 0.000025547 -0.000014109 0.000002207 0.000006090 -0.000001063 -0.000015372 -0.000010609 0.000008086 -0.000009325 0.000019734 -0.000010504 -0.000005003 -0.000000722 0.000009724 0.000012041 0.000004787 -0.000006972 -0.000005412 -0.000002286 -0.000002417 -0.000012265 0.000002418 -0.000002631 -0.000004844 -0.000003483 -0.000001241 0.000017969 0.000016646 -0.000002570 -0.000003153 -0.000016622 -0.000003669 -0.000000334 -0.000002584 0.000000761 -0.000001198 0.000009491 0.000007610 0.000001198 -0.000001816 0.000001331 0.000004884 -0.000001443 0.000000608 0.000002414 -0.000005299 0.000002257 0.000002913 -0.000001996 -0.000000050 -0.000000225 -0.000005365 0.000000726 0.000001710 -0.000004959 -0.000003740 -0.000001306 0.000001731 0.000000507 -0.000008072 -0.000007901 -0.000001147 0.000009446 -0.000000338 -0.000005396 0.000003197 0.000002131 0.000002113 -0.000000625 -0.000000667 0.000006355 0.000002773 0.000003334 -0.000004591 -0.000003500 0.000000556 0.000001716 0.000000932 -0.000001530 -0.000006957 0.000005203 -0.000003667 -0.000002050 -0.000003341 0.000000179 0.000005173 0.000001284 0.000000825 -0.000000318 -0.000000215 0.000000154 -0.000007084 -0.000000873 0.000001777 -0.000004071 -0.000006079 0.000003958 -0.000004725 319.6797999999998 AuxInfo=1/0/N:24,20,21,19,17,14,23,18,9,16,6,15,10,11,22,7,8,12,13,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:45ClO1NNCCC3C3CCC3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s3;s7s9;s4s8;s2s4s10;s7;s8;s4;s11;s12;s14;s16;s17s19;s1s15;s18s22;s20;s5;s6;s6;s9;s9;s10;s10;s14;s16;s16;s15;s17;s18;s19;s20;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000202374 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6797999999998 0 1 AuxInfo=1/0/N:24,20,21,19,17,14,23,18,9,16,6,15,10,11,22,7,8,12,13,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:45ClO1NNCCC3C3CCC3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s3;s7s9;s4s8;s2s4s10;s7;s8;s4;s11;s12;s14;s16;s17s19;s1s15;s18s22;s20;s5;s6;s6;s9;s9;s10;s10;s14;s16;s16;s15;s17;s18;s19;s20;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5552.inp" -scrdir="/scratch/" chk=000202374-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202374 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 35 16 14 14 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 34.9688527 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 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000072 0.113206 0.025513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2197.3515984069 290 672 290 90 90 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 45 45 45 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 0 319.6797999999998 AuxInfo=1/0/N:24,20,21,19,17,14,23,18,9,16,6,15,10,11,22,7,8,12,13,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:45ClO1NNCCC3C3CCC3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s3;s7s9;s4s8;s2s4s10;s7;s8;s4;s11;s12;s14;s16;s17s19;s1s15;s18s22;s20;s5;s6;s6;s9;s9;s10;s10;s14;s16;s16;s15;s17;s18;s19;s20;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.161045 0.000000 6.168548 3.412907 0.000000 6.072677 2.333480 3.196107 0.000000 5.382333 3.864733 1.497820 2.891676 0.000000 6.013100 4.731861 1.483235 4.455903 2.490834 0.000000 5.489322 5.251542 2.500990 4.362174 1.526966 2.859694 0.000000 4.117604 4.268891 2.508327 2.487599 1.542080 3.222037 2.569527 0.000000 6.546597 5.775918 2.462792 5.559057 3.004749 1.536530 2.555402 4.038900 0.000000 6.478631 2.459089 1.489154 2.493586 2.491278 2.458950 3.839739 2.858100 3.788493 0.000000 6.044222 6.036556 2.852373 5.454137 2.577780 2.531799 1.419407 3.631503 1.521289 4.321988 0.000000 4.632555 3.648082 3.187408 1.440509 2.554118 4.135615 3.857965 1.429038 5.202338 2.845566 4.960150 0.000000 6.910538 1.266588 2.524460 1.406380 2.860936 3.834996 4.348807 3.060299 4.984557 1.534512 5.185706 2.488978 0.000000 5.564309 6.063745 3.801479 4.941731 2.531586 4.267707 1.418063 3.184100 3.851469 5.012792 2.450811 4.372455 5.214868 0.000000 2.793672 5.648999 3.503296 3.771459 2.593330 3.695618 2.967420 1.415324 4.318955 3.990203 3.793262 2.450242 4.412251 3.367621 0.000000 6.955244 2.770606 4.563245 1.488647 4.104613 5.899120 5.455657 3.699613 6.914231 3.865446 6.669186 2.541079 2.477749 5.758658 4.888323 0.000000 6.599643 7.372000 4.265347 6.755518 3.865341 3.838657 2.446026 4.811621 2.550810 5.739934 1.418990 6.191760 6.558307 2.805791 4.727962 7.891749 0.000000 4.102311 4.717059 4.475463 2.473072 3.863608 5.210016 5.013646 2.464896 6.328592 3.993353 6.081099 1.417584 3.643788 5.379647 2.822771 3.089092 7.235332 0.000000 6.173753 7.392324 4.952247 6.350817 3.841881 5.152991 2.462301 4.490920 4.366017 6.275654 2.845163 5.736046 6.580877 1.409211 4.404126 7.140807 2.441666 6.660996 0.000000 7.474576 3.432954 4.972229 2.521940 4.225597 6.390336 5.298659 4.127737 7.116783 4.670684 6.608563 3.362709 3.319452 5.289924 5.302427 1.546114 7.670757 4.074181 6.572971 0.000000 6.666895 7.969805 5.139118 7.143781 4.365971 4.979326 2.839781 5.169741 3.854591 6.582225 2.465302 6.526197 7.161498 2.440390 4.994058 8.104324 1.409776 7.494500 1.415625 7.666428 0.000000 1.825605 6.363237 4.686418 4.247188 3.874124 4.854463 4.359609 2.440856 5.616946 4.850683 5.170003 2.806969 5.125199 4.599989 1.405292 5.168860 6.032729 2.420773 5.560903 5.758052 6.212360 0.000000 2.793861 6.000783 5.110152 3.769945 4.395837 5.529145 5.230826 2.854533 6.519971 4.882034 6.183506 2.458870 4.844113 5.486785 2.459886 4.445968 7.181870 1.409646 6.597836 5.255463 7.372219 1.408291 0.000000 8.608502 4.535701 6.498039 3.883481 5.759369 7.925924 6.765848 5.590737 8.644862 6.107779 8.095410 4.717026 4.667290 6.606632 6.675332 2.552943 9.095934 5.146140 7.804211 1.543322 8.979452 6.964328 6.299531 0.000000 6.132558 3.339820 2.092545 2.564386 1.108581 3.385605 2.138464 2.141618 3.827026 2.768689 3.315067 2.678761 2.567471 2.726442 3.374553 3.489646 4.486675 4.055004 4.077777 3.332801 4.799397 4.526708 4.822125 4.843348 0.000000 5.069397 5.259496 2.168042 4.542612 2.767427 1.118480 3.131436 2.954787 2.194059 2.849085 2.909947 3.903611 4.195883 4.423522 3.059052 6.019048 4.114337 4.738638 5.296599 6.636442 5.168487 4.061179 4.822366 8.164041 3.808997 0.000000 6.828674 4.794915 2.102749 4.925130 3.421919 1.105268 3.913254 4.108851 2.177488 2.570735 3.477160 4.795578 4.067688 5.330047 4.640255 6.358932 4.697787 5.821932 6.194578 6.980489 5.930405 5.678682 6.223752 8.483921 4.180479 1.789952 0.000000 6.640999 6.759154 3.424005 6.469298 3.957781 2.180879 3.391995 4.775725 1.107001 4.621189 2.170122 5.978063 5.928394 4.571856 4.782883 7.869012 2.732545 6.974263 4.867977 8.139307 4.112616 5.977607 6.990063 9.674954 4.863046 2.467741 2.576734 0.000000 7.611454 5.723265 2.773929 5.928149 3.514867 2.158903 3.130801 4.773237 1.107580 4.030219 2.153137 5.819538 5.150114 4.362670 5.260220 7.209990 2.973222 7.050580 4.822504 7.326796 4.256140 6.585573 7.396239 8.817267 4.097374 3.086633 2.418467 1.781880 0.000000 7.458378 2.542712 2.112523 3.369370 3.401597 2.777802 4.603271 3.945417 4.044396 1.102663 4.854935 3.910043 2.130594 5.849321 5.028199 4.590452 6.242857 4.995193 7.041135 5.399199 7.209538 5.886248 5.901559 6.758737 3.605356 3.358727 2.448788 4.816911 4.048151 0.000000 5.817886 3.212000 2.168946 2.675238 2.952326 2.662469 4.269328 2.769833 4.155482 1.118611 4.724317 2.631784 2.165893 5.420709 3.642107 4.094696 6.124136 3.466695 6.675298 5.129578 6.974956 4.260050 4.216864 6.531784 3.448331 2.608632 2.749662 4.804686 4.612594 1.800656 0.000000 5.501025 5.843461 4.152247 4.513185 2.707983 4.880601 2.174715 3.049180 4.727688 5.129480 3.440887 3.980309 5.025528 1.097222 3.358138 5.101437 3.903002 4.900475 2.173502 4.492602 3.435140 4.408340 5.092223 5.712526 2.595491 4.983740 5.927006 5.514698 5.223671 6.049213 5.517023 0.000000 6.618425 3.756318 5.292521 2.121817 4.729515 6.514994 6.037743 3.981104 7.581429 4.566700 7.286761 2.669317 3.333140 6.242978 4.942851 1.104279 8.479189 2.670147 7.603502 2.185487 8.626613 4.919793 3.966616 2.784011 4.257316 6.460830 7.009874 8.469925 7.994245 5.357171 4.553620 5.508367 0.000000 7.887137 2.376351 4.965663 2.100116 4.794673 6.313943 6.206875 4.550421 7.400895 4.041281 7.325529 3.382756 2.551626 6.631691 5.796093 1.103725 8.599576 3.905383 8.016717 2.178773 8.910129 6.088349 5.307587 2.802598 4.153913 6.528082 6.605250 8.368879 7.580971 4.532102 4.333066 6.041874 1.793959 0.000000 2.920138 6.332058 3.701791 4.659056 2.809283 3.593014 2.606501 2.176292 3.850097 4.514235 3.163215 3.444170 5.126639 2.958706 1.093746 5.809409 3.882065 3.916212 3.731290 6.067168 4.134904 2.173580 3.446507 7.466327 3.708169 2.956729 4.613620 4.168780 4.860357 5.471700 4.268126 3.245365 5.949283 6.710955 0.000000 7.262446 8.090734 4.889683 7.627647 4.747554 4.198393 3.436411 5.700798 2.740773 6.343985 2.173586 7.078486 7.310232 3.903053 5.560770 8.826910 1.097268 8.108770 3.436475 8.669877 2.174506 6.827114 8.014256 10.113447 5.418398 4.488391 4.881963 2.544459 3.019171 6.713443 6.702118 5.000258 9.434921 9.482363 4.669920 0.000000 4.959197 4.772171 5.221954 2.697459 4.734284 6.045285 5.983550 3.457177 7.249184 4.489348 7.072800 2.181127 3.890575 6.338471 3.917210 2.887825 8.264155 1.094723 7.648054 4.071546 8.524550 3.412440 2.165734 4.896654 4.770102 5.629303 6.542655 7.924173 7.903207 5.383412 3.962065 5.779472 2.188177 3.532613 5.010755 9.139738 0.000000 6.560258 8.116736 5.925672 6.974740 4.707839 6.213565 3.452565 5.208887 5.461322 7.184478 3.940523 6.352452 7.339546 2.176459 5.061413 7.597164 3.437363 7.174045 1.095380 6.873191 2.183923 6.068681 7.059779 7.957340 4.802536 6.316673 7.265616 5.944703 5.893829 7.990584 7.575485 2.504015 7.990283 8.517992 4.442943 4.345600 8.123465 0.000000 8.006870 2.965454 4.590041 2.755343 3.993416 6.059075 5.007141 4.298712 6.675760 4.400085 6.223291 3.767610 3.085579 5.092921 5.587128 2.168088 7.278044 4.749353 6.341879 1.105912 7.339130 6.268354 5.935643 2.183764 2.963692 6.484774 6.594257 7.746981 6.733011 4.993235 5.077451 4.431826 3.086746 2.494322 6.232114 8.234155 4.861734 6.709177 0.000000 6.741268 4.140253 4.896628 2.758721 3.859696 6.224086 4.732728 3.650796 6.821618 4.858640 6.116890 3.123794 3.737364 4.507444 4.660256 2.181085 7.071862 3.800435 5.743955 1.108057 6.926367 5.120867 4.771025 2.185390 3.044641 6.377516 6.960415 7.803972 7.140186 5.726619 5.246348 3.602098 2.542038 3.091359 5.359876 8.117237 4.010995 5.959914 1.785113 0.000000 7.367384 9.038962 6.203413 8.228586 5.461630 5.956594 3.935448 6.229483 4.727259 7.658196 3.455412 7.589779 8.251829 3.436075 5.956263 9.158832 2.177308 8.512708 2.183408 8.659161 1.095685 7.103849 8.311675 9.922733 5.872189 6.124608 6.862593 4.823183 5.059313 8.254741 8.042179 4.344061 9.665279 9.975057 5.037710 2.505590 9.551075 2.520589 8.326403 7.887131 0.000000 2.926264 6.871442 6.167237 4.653292 5.489379 6.527801 6.293369 3.948062 7.538669 5.846952 7.218586 3.452768 5.765341 6.483644 3.448903 5.146114 8.168371 2.182270 7.532715 6.004702 8.317228 2.180428 1.093561 6.878706 5.893854 5.754639 7.170903 7.944187 8.439637 6.824111 5.099096 6.049704 4.480627 5.952846 4.346127 8.979086 2.503751 7.924247 6.784813 5.544330 9.214598 0.000000 8.359170 5.235304 7.059089 4.206721 6.242618 8.424780 7.257467 5.807127 9.210720 6.612185 8.627324 4.821547 5.211617 7.036854 6.738403 2.824286 9.620418 4.942020 8.228570 2.202249 9.456341 6.806235 6.000677 1.106586 5.441693 8.526671 9.016316 10.193950 9.492029 7.340772 6.870284 6.078843 2.601692 3.185747 7.594797 10.660243 4.560648 8.325559 3.111833 2.551503 10.391829 6.425469 0.000000 9.408093 4.361269 6.843480 4.201875 6.319627 8.297276 7.431855 6.230572 9.095649 6.278085 8.695211 5.259296 4.761615 7.418003 7.406057 2.814055 9.764657 5.704400 8.648636 2.197354 9.754380 7.704998 6.962734 1.105838 5.389609 8.601828 8.730628 10.143033 9.181389 6.779130 6.738759 6.597508 3.139216 2.611452 8.228923 10.741040 5.326720 8.869651 2.541527 3.110003 10.720520 7.523583 1.788742 0.000000 9.144266 5.253284 7.005029 4.708277 6.162328 8.436491 6.974328 6.145242 8.988103 6.803539 8.306763 5.463446 5.418983 6.635965 7.189994 3.517781 9.182043 5.973672 7.708422 2.196317 8.930019 7.566338 7.032993 1.104540 5.175334 8.734412 9.051304 10.035249 9.108281 7.450202 7.319030 5.707073 3.803217 3.810432 7.876505 10.214077 5.834240 7.741192 2.531968 2.531542 9.805088 7.638439 1.785769 1.784709 0.000000 C20H21ClN2O 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 0 319.6797999999998 AuxInfo=1/0/N:24,20,21,19,17,14,23,18,9,16,6,15,10,11,22,7,8,12,13,5,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:45ClO1NNCCC3C3CCC3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s5;s6;s3;s7s9;s4s8;s2s4s10;s7;s8;s4;s11;s12;s14;s16;s17s19;s1s15;s18s22;s20;s5;s6;s6;s9;s9;s10;s10;s14;s16;s16;s15;s17;s18;s19;s20;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2439674 0.1844749 0.1429164 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= 18145 NPrTT= 91517 LenC2= 16038 LenP2D= 50520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.60D-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= 279 279 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1417.75026343598 -1417.65908978820 0.091173647777 -1417.93218392813 -0.273094139928 -1418.08982098393 -0.157637055797 -1418.15027579948 -0.060454815547 -1418.15562377853 -0.005347979049 -1418.15700173113 -0.001377952606 -1418.15719692337 -0.000195192240 -1418.15721528359 -0.000018360221 -1418.15724670614 -0.000031422547 -1418.15725015122 -0.000003445085 -1418.15724699995 0.000003151275 -1418.15725325347 -0.000006253524 -1418.15725362648 -0.000000373006 -1418.15725363826 -0.000000011783 -1418.15725363874 -0.000000000475 -1418.15725363882 -0.000000000085 -1418.15725363880 0.000000000022 -1418.15725364 18 1.411980761480e+03 -7.715180686615e+03 2.687691073089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.63D+02 1.10D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.13D+02 1.80D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.36D-01 1.11D-01. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.52D-04 1.36D-03. 92 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.27D-08 1.48D-05. 12 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.73D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.49D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.209 4.913 238.509 7.707 15.555 197.912 492.549 28.050 457.627 19.715 52.701 349.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9907.500S Tue Nov 7 23:24:34 2017 -100.70720 -18.73948 -14.04755 -14.00475 -10.00513 -9.97475 -9.96615 -9.94986 -9.93727 -9.93510 -9.93402 -9.93188 -9.93074 -9.92826 -9.92679 -9.91917 -9.91880 -9.90906 -9.90848 -9.90816 -9.90673 -9.90457 -9.90057 -9.88971 -9.18620 -7.01195 -6.99826 -6.99788 -0.95479 -0.87865 -0.85646 -0.81515 -0.78399 -0.76726 -0.72748 -0.72086 -0.71228 -0.68969 -0.67722 -0.66966 -0.65384 -0.62532 -0.60103 -0.57468 -0.56972 -0.55636 -0.54596 -0.54060 -0.51617 -0.49569 -0.47326 -0.46978 -0.44970 -0.44618 -0.43541 -0.42883 -0.42705 -0.42092 -0.40578 -0.40216 -0.39912 -0.39747 -0.38768 -0.38001 -0.36970 -0.36414 -0.36122 -0.35857 -0.35317 -0.34720 -0.34234 -0.33974 -0.33330 -0.33063 -0.32802 -0.31893 -0.30969 -0.30746 -0.30111 -0.29469 -0.29342 -0.28864 -0.27347 -0.25098 -0.24756 -0.22416 -0.22012 -0.21013 -0.20382 -0.17404 -0.06552 -0.06165 -0.04392 -0.03670 -0.03036 -0.01966 0.06280 0.07040 0.07534 0.08068 0.08529 0.08777 0.09124 0.09903 0.10375 0.11580 0.11644 0.12226 0.12451 0.12806 0.13133 0.14000 0.14209 0.14674 0.14972 0.15675 0.15929 0.16188 0.16378 0.16794 0.17316 0.17601 0.18014 0.18251 0.19374 0.19554 0.19573 0.20208 0.21007 0.21542 0.21863 0.22218 0.22551 0.23672 0.24332 0.25103 0.25173 0.25896 0.27116 0.27240 0.27768 0.27954 0.28768 0.29045 0.29947 0.30226 0.30371 0.31034 0.31802 0.32106 0.32555 0.33372 0.33511 0.33953 0.34076 0.35336 0.35620 0.36247 0.36595 0.37207 0.37805 0.38177 0.38212 0.39374 0.39511 0.39913 0.40251 0.40739 0.41202 0.41756 0.42125 0.42233 0.43351 0.43954 0.44643 0.45641 0.45690 0.46972 0.47934 0.48063 0.48720 0.49383 0.50862 0.51901 0.52773 0.53613 0.53934 0.54508 0.55274 0.56375 0.58010 0.58542 0.59191 0.61006 0.62380 0.62703 0.63094 0.63633 0.66260 0.66736 0.68277 0.69051 0.70312 0.70744 0.72435 0.73518 0.74923 0.76386 0.77455 0.77865 0.80150 0.80899 0.84483 0.84910 0.86454 0.88178 0.88351 0.89800 0.91308 0.92368 0.93289 0.93364 0.95064 0.96193 0.96996 0.98268 0.99092 0.99513 1.01016 1.02316 1.03330 1.03883 1.05679 1.06225 1.07301 1.08953 1.10716 1.10856 1.11732 1.11996 1.13420 1.14693 1.15548 1.16013 1.18811 1.19891 1.21461 1.22072 1.22968 1.24544 1.26124 1.31396 1.34103 1.37052 1.39906 1.40569 1.44952 1.47708 1.53785 1.55691 1.68682 1.71087 5.87225 5.90496 5.90819 8.81688 22.28404 22.37588 22.47622 22.50747 22.53597 22.54525 22.57277 22.58101 22.58354 22.61267 22.62474 22.65436 22.66132 22.67832 22.68411 22.69332 22.71620 22.74356 22.77875 22.79404 31.54478 31.57833 41.56358 217.72044 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 Cl O N N 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 -0.057013 -0.239224 -0.055042 -0.238558 -0.365876 -0.419926 0.245972 0.357298 -0.545698 -0.495887 0.244596 0.283770 0.099396 -0.373047 -0.312464 -0.352826 -0.391101 -0.371118 -0.256356 -0.346934 -0.245714 -0.163601 -0.241789 -0.685238 0.280848 0.214101 0.228263 0.213247 0.241958 0.261370 0.215753 0.243115 0.203457 0.248143 0.290489 0.234976 0.247944 0.229795 0.237267 0.198788 0.227964 0.258776 0.206162 0.219853 0.224109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N N C C C C C C C C C C C C C C C C C C C C -0.057013 -0.239224 -0.055042 -0.238558 -0.085028 0.022437 0.245972 0.357298 -0.090493 -0.018764 0.244596 0.283770 0.099396 -0.129932 -0.021975 0.098774 -0.156125 -0.123174 -0.026561 0.089121 -0.017750 -0.163601 0.016988 -0.035114 0.00000 1.71813812e-01 6.68118388e-01 2.25672505e-01 2.77208645e+02 4.91261323e+00 2.38509187e+02 7.70686955e+00 1.55554227e+01 1.97912222e+02 -7.9592 -1.8597 -0.0021 -0.0017 -0.0014 2.9327 15.7291 38.9648 44.5222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1268 38.9099 44.4755 56.2200 64.5229 83.1998 97.5709 119.9113 146.0985 149.0265 189.0469 221.2688 222.6948 235.8866 242.2547 259.5366 287.1850 312.0489 331.9969 334.2804 350.9243 376.2576 402.2740 412.6147 435.5482 456.1008 479.1961 485.4308 506.2407 521.1992 532.1642 573.3666 588.4764 628.7360 639.7994 662.8881 689.9133 725.0394 740.4249 742.9759 749.9107 754.0232 782.1551 810.8097 821.1259 848.4976 855.9436 877.2901 887.4665 888.9698 907.5977 930.4632 944.2611 945.7074 955.9452 969.0720 988.2943 1000.0162 1036.6064 1046.9548 1054.6836 1061.4986 1083.4759 1090.9732 1109.3562 1118.0320 1128.0537 1131.2722 1145.5485 1166.0747 1174.8975 1196.8656 1201.6032 1214.7996 1223.4182 1240.3053 1252.0588 1252.6971 1273.2157 1275.6129 1290.3157 1301.9226 1308.3757 1321.8507 1341.5424 1345.1620 1355.3440 1364.7303 1373.3234 1385.3054 1386.5100 1391.6514 1404.6937 1440.3173 1445.0941 1449.6526 1462.9956 1466.9182 1473.9827 1479.0663 1480.7727 1485.1520 1491.5466 1569.4311 1588.8209 1594.1744 1605.4028 1616.0247 2863.1361 2872.8229 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