Gaussian 09 GINC-KIMIK2065 CBGUSER 000210801 EM64L-G09RevD.01 20-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 359.7005999999997 0 1 AuxInfo=1/0/N:15,21,22,27,26,19,20,25,24,7,8,9,10,11,12,16,17,23,18,13,14,6,1,4,5,2,3/E:(2,3)(6,7)(12,13)(14,15)(16,17)(20,21)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:50ClO1O1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s5s9;s5s10;s2s6;s3s6;s6;s13;s14s16;s5;s16;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32256.inp" -scrdir="/scratch/" chk=000210801.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 000210801 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 23 13 14 8 9 10 11 12 18 7 13 14 15 8 28 29 30 31 11 32 33 12 34 35 36 37 38 39 16 17 40 41 42 17 19 20 23 24 21 43 22 44 22 45 46 25 26 47 27 48 27 49 50 1.7234 1.2017 1.2013 1.4993 1.5007 1.5007 1.4986 1.5017 1.4411 1.5336 1.5524 1.5517 1.5254 1.5397 1.1113 1.1105 1.1111 1.1127 1.5424 1.1115 1.1127 1.5417 1.1123 1.1113 1.1113 1.1123 1.1128 1.1104 1.4987 1.4996 1.0991 1.0968 1.0995 1.4151 1.3849 1.3848 1.4123 1.4084 1.4092 1.0909 1.4092 1.0909 1.3946 1.0908 1.0908 1.3954 1.3963 1.0885 1.3978 1.0906 1.398 1.0898 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 8 8 9 11 11 12 7 7 7 13 13 14 6 6 6 8 8 28 4 4 4 7 7 30 4 4 4 11 11 32 4 4 4 12 12 34 5 5 5 9 9 36 5 5 5 10 10 38 2 2 6 3 3 6 6 6 6 40 40 41 13 13 17 14 14 16 5 5 23 16 16 21 17 17 22 19 19 22 20 20 21 1 1 18 18 18 26 23 23 27 24 24 27 25 25 26 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 9 10 10 12 18 18 13 14 15 14 15 15 8 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 6 16 16 6 17 17 40 41 42 41 42 42 17 19 19 16 20 20 23 24 24 21 43 43 22 44 44 22 45 45 21 46 46 18 25 25 26 47 47 27 48 48 27 49 49 26 50 50 111.0296 111.0563 109.64 110.1662 114.9556 113.205 110.4596 111.1634 111.5792 104.8379 109.3247 109.2472 113.2171 109.7255 109.0877 109.047 110.1631 105.2986 107.7882 113.0381 109.3669 110.9196 109.2704 106.4107 109.283 108.4548 112.8585 109.2954 109.5941 107.2824 109.1274 112.9905 108.386 109.5425 109.0476 107.6675 108.2886 108.6356 112.8889 109.4281 109.6111 107.9442 108.6279 111.8336 109.56 109.8881 109.5483 107.36 126.0876 126.6984 107.214 126.2963 126.5449 107.1583 111.1333 112.2282 111.0546 107.3361 107.5471 107.311 110.3649 128.653 120.9821 110.425 128.604 120.9709 118.0514 123.9247 117.9137 118.1521 120.8584 120.9895 118.1572 120.8536 120.9892 120.8667 119.249 119.8844 120.8711 119.2485 119.8804 120.4162 117.9529 121.626 120.5559 120.1189 119.3238 119.4838 120.1044 120.4099 120.5974 119.5688 119.833 119.8205 119.9082 120.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 18 18 18 11 11 11 18 18 18 11 11 12 12 13 13 13 14 14 14 15 15 15 7 7 14 14 15 15 7 7 13 13 15 15 7 7 7 13 13 13 14 14 14 6 6 6 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 2 2 6 6 3 3 6 6 13 13 19 19 13 13 17 17 14 14 16 16 5 5 24 24 5 5 23 23 16 16 43 43 17 17 44 44 19 19 45 45 1 1 18 18 18 18 47 47 23 23 48 48 24 24 49 49 4 4 4 4 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 30 31 7 30 31 11 32 33 11 32 33 12 34 35 12 34 35 9 36 37 9 36 37 10 38 39 10 38 39 23 24 23 24 8 28 29 8 28 29 8 28 29 2 16 2 16 2 16 3 17 3 17 3 17 40 41 42 40 41 42 40 41 42 4 30 31 4 30 31 4 30 31 5 36 37 5 36 37 5 36 37 5 38 39 5 38 39 5 38 39 17 19 17 19 16 20 16 20 14 20 14 20 21 43 21 43 22 44 22 44 1 25 1 25 26 47 26 47 22 45 22 45 21 46 21 46 20 46 20 46 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 50 -85.0834 37.8677 156.2207 152.6493 -84.3997 33.9533 176.0877 57.022 -61.7001 -60.826 -179.8917 61.3862 -176.4361 61.4402 -57.7976 60.4933 -61.6303 179.1318 -61.1742 -179.9351 60.3753 169.488 50.7271 -68.9625 61.1466 -60.3054 -179.2175 -168.5768 69.9712 -48.9409 -152.7527 23.3439 79.4246 -104.4788 -61.5633 176.361 61.4835 54.3831 -67.6926 177.4299 176.6081 54.5324 -60.3451 -60.0548 119.8679 -179.8873 0.0354 63.0942 -116.9831 60.9006 -119.3517 -179.7378 0.0098 -62.6662 117.0814 59.2601 179.4636 -60.4197 -63.2218 56.9817 177.0984 -177.4194 -57.2159 62.9008 174.1849 49.9465 -67.0575 -63.3612 172.4004 55.3964 51.7343 -72.5041 170.4919 60.4555 178.7131 -63.0914 178.9985 -62.7439 55.4516 -63.6959 54.5617 172.7571 -60.0267 62.6098 -179.6699 64.1519 -173.2116 -55.4913 -178.2512 -55.6147 62.1056 179.8502 -0.2028 -0.0719 179.8751 179.6916 -0.1572 -0.0552 -179.9041 0.0801 179.9424 -179.8716 -0.0094 -179.9785 -0.0055 -0.0364 179.9366 179.8844 -0.0679 0.0497 -179.9027 -2.5846 176.5857 -178.9196 0.2508 -175.8701 4.5609 0.2315 -179.3375 0.0414 -179.9856 -179.9316 0.0414 -0.0446 179.9893 179.9077 -0.0585 -0.0009 179.965 -179.9737 -0.0078 178.749 -0.7628 -0.4411 -179.9528 -0.5236 179.7985 179.0488 -0.6291 0.1467 -179.7236 179.6569 -0.2134 0.3309 -179.7993 -179.992 -0.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 17799 LenP2D= 54180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00306 0.00328 0.00430 0.00465 0.00556 0.00591 0.00738 0.00901 0.00952 0.01304 0.01547 0.01715 0.01750 0.01783 0.02001 0.02026 0.02057 0.02061 0.02072 0.02102 0.02118 0.02121 0.02125 0.02131 0.02144 0.02161 0.02171 0.02520 0.02694 0.02907 0.03042 0.03460 0.04163 0.04480 0.04553 0.04693 0.04751 0.04767 0.05255 0.05367 0.05514 0.05580 0.05806 0.05855 0.06066 0.06321 0.07694 0.07809 0.08448 0.08623 0.08739 0.08837 0.08938 0.08980 0.09240 0.09747 0.12303 0.12562 0.12651 0.12729 0.14751 0.15245 0.15824 0.15987 0.15998 0.16000 0.16000 0.16000 0.16002 0.16009 0.16013 0.16037 0.16280 0.18064 0.18204 0.19976 0.20677 0.21077 0.22000 0.22015 0.22253 0.22557 0.22692 0.24223 0.24522 0.24929 0.24990 0.25002 0.25008 0.26165 0.27148 0.27264 0.28267 0.28344 0.28568 0.28992 0.29872 0.30378 0.30890 0.31383 0.31887 0.32243 0.32308 0.32317 0.32336 0.32355 0.32361 0.32421 0.32460 0.32468 0.32472 0.32528 0.32705 0.32928 0.33154 0.33239 0.33755 0.33872 0.34193 0.34710 0.34713 0.34716 0.34732 0.34785 0.34893 0.35036 0.35309 0.35628 0.38346 0.38500 0.41463 0.41686 0.43702 0.43863 0.45337 0.45397 0.46008 0.46921 0.46968 0.48187 0.49343 0.87436 1.04090 RFO step: Lambda=-8.12051348D-07. 1 2 3 0.00198986 0.00000138 0.00000000 0.00000120 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.47095 2.37981 2.37864 2.79852 2.80382 2.80744 2.79345 2.81044 2.67454 2.94014 2.92781 2.92737 2.94149 2.91773 2.08830 2.09042 2.11852 2.09078 2.90945 2.08710 2.11501 2.90233 2.11339 2.08942 2.08666 2.10798 2.10532 2.07841 2.82587 2.82625 2.08661 2.08847 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1.92517 1.91189 1.91786 1.89966 1.91572 1.89314 2.18660 2.20552 1.89092 2.18988 2.20303 1.89022 1.91040 1.95335 1.91141 1.88987 1.90734 1.89087 1.91630 2.25373 2.11316 1.91748 2.25191 2.11379 2.14235 2.12052 2.01953 2.05913 2.10088 2.12318 2.05920 2.10025 2.12373 2.11083 2.09144 2.08091 2.11026 2.09180 2.08113 2.10462 2.03317 2.14368 2.13046 2.07069 2.08178 2.09231 2.08300 2.10743 2.10228 2.08394 2.09681 2.07745 2.09278 2.11288 -1.36353 0.79243 2.83290 2.72174 -1.40549 0.63498 3.04013 0.94446 -1.13160 -1.01863 -3.11430 1.09284 -3.04318 1.12765 -0.95811 1.01434 -1.09801 3.09941 -0.98934 -3.07139 1.11677 2.75816 0.67610 -1.41892 0.99833 -1.09232 3.11272 -2.75463 1.43791 -0.64024 -2.75014 0.34691 1.04671 -2.13942 -1.07310 3.08822 1.05939 0.95416 -1.16772 3.08665 3.08728 0.96541 -1.06341 -0.97812 2.18051 -3.09955 0.05908 1.14509 -1.97946 0.98262 -2.17009 3.09404 -0.05866 -1.15076 1.97972 1.03871 3.13399 -1.05198 -1.10767 0.98761 3.08482 -3.07933 -0.98406 1.11316 3.02976 0.86011 -1.17817 -1.13250 2.98104 0.94276 0.93130 -1.23834 3.00657 0.99947 3.08285 -1.13790 3.10196 -1.09784 0.96459 -1.13703 0.94635 3.00878 -1.00045 1.09757 -3.11612 1.14490 -3.04027 -0.97077 -3.07951 -0.98150 1.08800 3.11963 -0.02219 -0.03924 3.10213 -3.11465 0.02679 0.03816 -3.10358 0.00067 -3.14079 -3.14072 0.00101 3.13994 -0.00096 -0.00190 3.14039 -3.14070 0.00075 0.00072 -3.14101 0.05854 3.13498 -3.04090 0.03554 -3.11224 0.05399 -0.01223 -3.12919 0.00110 -3.14006 -3.14120 0.00083 -0.00151 3.14008 3.14022 -0.00137 0.00061 -3.14098 -3.14141 0.00018 3.04967 -0.06015 -0.02926 -3.13908 -0.01712 -3.13976 3.09969 -0.02296 -0.00187 -3.13008 3.10750 -0.02072 0.02437 -3.13076 -3.13631 -0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000041 0.009623 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.538395e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 23 13 14 8 9 10 11 12 18 7 13 14 15 8 28 29 30 31 11 32 33 12 34 35 36 37 38 39 16 17 40 41 42 17 19 20 23 24 21 43 22 44 22 45 46 25 26 47 27 48 27 49 50 1.8367 1.2593 1.2587 1.4809 1.4837 1.4856 1.4782 1.4872 1.4153 1.5559 1.5493 1.5491 1.5566 1.544 1.1051 1.1062 1.1211 1.1064 1.5396 1.1044 1.1192 1.5358 1.1184 1.1057 1.1042 1.1155 1.1141 1.0998 1.4954 1.4956 1.1042 1.1052 1.1039 1.4199 1.4106 1.4104 1.4287 1.4299 1.4139 1.0946 1.4139 1.0947 1.4236 1.0955 1.0955 1.4053 1.4094 1.0945 1.4142 1.0943 1.4126 1.0957 1.0944 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 8 8 9 11 11 12 7 7 7 13 13 14 6 6 6 8 8 28 4 4 4 7 7 30 4 4 4 11 11 32 4 4 4 12 12 34 5 5 5 9 9 36 5 5 5 10 10 38 2 2 6 3 3 6 6 6 6 40 40 41 13 13 17 14 14 16 5 5 23 16 16 21 17 17 22 19 19 22 20 20 21 1 1 18 18 18 26 23 23 27 24 24 27 25 25 26 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 9 10 10 12 18 18 13 14 15 14 15 15 8 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 6 16 16 6 17 17 40 41 42 41 42 42 17 19 19 16 20 20 23 24 24 21 43 43 22 44 44 22 45 45 21 46 46 18 25 25 26 47 47 27 48 48 27 49 49 26 50 50 113.1008 112.9662 110.1097 111.4903 118.7713 119.6213 111.7894 112.6316 109.5731 103.5784 109.5465 109.5586 113.8202 108.7777 106.8999 108.8687 110.4108 107.8883 111.862 111.366 107.6988 109.9853 108.8376 106.9081 110.9236 109.4644 111.0824 108.8032 108.6666 107.8192 110.1998 111.863 108.5618 108.6695 109.1497 108.3447 109.6967 109.088 111.7105 108.9853 108.7399 108.5737 110.2938 109.5184 109.8867 108.8386 109.7878 108.4817 125.2846 126.3673 108.3389 125.4715 126.2265 108.2989 109.4626 111.9154 109.5197 108.2815 109.277 108.3387 109.7981 129.1277 121.0743 109.8651 129.0235 121.1114 122.7492 121.4797 115.7271 117.9823 120.3737 121.644 117.9862 120.3385 121.6753 120.9395 119.8264 119.2341 120.9062 119.8471 119.2467 120.578 116.5072 122.8185 122.0569 118.6364 119.2924 119.8768 119.3451 120.7525 120.4538 119.3929 120.1441 119.0276 119.9093 121.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 18 18 18 11 11 11 18 18 18 11 11 12 12 13 13 13 14 14 14 15 15 15 7 7 14 14 15 15 7 7 13 13 15 15 7 7 7 13 13 13 14 14 14 6 6 6 28 28 28 29 29 29 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 2 2 6 6 3 3 6 6 13 13 19 19 13 13 17 17 14 14 16 16 5 5 24 24 5 5 23 23 16 16 43 43 17 17 44 44 19 19 45 45 1 1 18 18 18 18 47 47 23 23 48 48 24 24 49 4 4 4 4 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 30 31 7 30 31 11 32 33 11 32 33 12 34 35 12 34 35 9 36 37 9 36 37 10 38 39 10 38 39 23 24 23 24 8 28 29 8 28 29 8 28 29 2 16 2 16 2 16 3 17 3 17 3 17 40 41 42 40 41 42 40 41 42 4 30 31 4 30 31 4 30 31 5 36 37 5 36 37 5 36 37 5 38 39 5 38 39 5 38 39 17 19 17 19 16 20 16 20 14 20 14 20 21 43 21 43 22 44 22 44 1 25 1 25 26 47 26 47 22 45 22 45 21 46 21 46 20 46 20 46 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 -78.1617 45.3705 162.2851 155.9126 -80.5552 36.3594 174.1929 54.1191 -64.8342 -58.3677 -178.4415 62.6052 -174.3865 64.606 -54.8971 58.0995 -62.908 177.5889 -56.7373 -176.0469 63.9152 157.9575 38.6479 -81.39 57.2386 -62.52 178.4097 -157.7871 82.4544 -36.616 -157.6407 19.8421 59.8951 -122.6221 -61.4857 176.948 60.6927 54.6561 -66.9102 176.8345 176.8765 55.3102 -60.9451 -56.1765 124.8692 -177.7021 3.3435 65.4766 -113.4777 56.3413 -124.2699 177.3 -3.3111 -65.8873 113.5016 59.5245 179.5762 -60.2621 -63.4514 56.6003 176.762 -176.4383 -56.3866 63.7751 173.6045 49.2974 -67.5144 -64.8797 170.8132 54.0014 53.3838 -70.9233 172.2649 57.3007 176.6733 -65.1349 177.7675 -62.8599 55.3319 -65.0874 54.2852 172.4769 -57.3176 62.8511 -178.5476 65.5808 -174.2505 -55.6492 -176.4494 -56.2807 62.3206 178.8302 -1.1861 -2.2299 177.7539 -178.4725 1.5313 2.1445 -177.8517 0.053 -179.9505 -179.9323 0.0642 179.9018 -0.0542 -0.116 179.9279 -179.9641 0.0321 0.04 -179.9637 3.3702 179.6764 -174.2469 2.0593 -178.3478 3.0391 -0.6978 -179.3109 0.0663 -179.9108 -179.9783 0.0446 -0.0896 179.9164 179.9142 -0.0798 0.0369 -179.969 -179.9858 0.0082 174.75 -3.4238 -1.6965 -179.8703 -1.0114 -179.9119 177.5929 -1.3076 -0.1151 -179.3226 178.0326 -1.175 1.4289 -179.3729 -179.6788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:15,21,22,27,26,19,20,25,24,7,8,9,10,11,12,16,17,23,18,13,14,6,1,4,5,2,3/E:(2,3)(6,7)(12,13)(14,15)(16,17)(20,21)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:50ClO1O1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s5s9;s5s10;s2s6;s3s6;s6;s13;s14s16;s5;s16;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.055553 0.000000 9.417748 4.767201 0.000000 5.236757 4.658250 4.758490 0.000000 2.970885 6.935651 7.583630 2.887057 0.000000 8.879701 2.460027 2.461227 3.847093 6.666096 0.000000 7.649514 3.071492 3.093317 2.455389 5.258193 1.533632 0.000000 6.333700 3.617449 3.528155 1.499315 4.288226 2.565984 1.539657 0.000000 5.024931 4.505650 5.923355 1.500707 2.464916 4.474897 3.170255 2.472836 0.000000 4.127397 5.882419 5.382129 1.500723 2.472037 5.001298 3.748674 2.473245 2.453207 0.000000 4.386092 5.947578 7.166152 2.481955 1.498635 5.863376 4.443058 3.825766 1.542448 2.904108 0.000000 3.309137 7.049532 6.724599 2.478968 1.501690 6.275154 4.873473 3.823946 2.897064 1.541709 2.460216 0.000000 8.956455 1.201665 3.629422 4.359859 6.928876 1.552441 2.535066 3.058996 4.595865 5.476242 6.099908 6.788510 0.000000 9.143625 3.628906 1.201264 4.411429 7.266930 1.551698 2.545212 3.000931 5.358515 5.200065 6.738300 6.612215 2.460004 0.000000 10.163349 3.065160 3.062600 4.983332 7.737197 1.525359 2.529723 3.914059 5.515333 6.247609 6.768914 7.380061 2.510788 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5.523389 6.751038 5.853121 5.852585 3.946636 6.561746 6.559518 7.187294 7.186171 4.323814 5.219914 5.717923 6.425989 6.647388 4.695587 4.661601 2.831934 2.867142 3.754448 2.559383 0.000000 4.605091 6.283771 4.923096 2.115514 3.431359 5.055774 3.931999 2.673660 3.386708 1.105674 3.883317 2.166897 5.704981 4.991850 6.312475 6.047881 5.667246 4.630368 7.018113 6.340635 7.561728 7.259487 5.136858 5.772418 6.491573 7.014864 7.331700 3.911271 4.553240 3.294433 2.265957 4.220293 3.739938 1.803217 0.000000 4.874372 6.239723 8.060496 3.434936 2.114715 6.540758 5.179928 4.631465 2.166990 3.874845 1.104212 3.401366 6.635539 7.558051 7.363461 7.696061 8.176414 2.637982 8.461654 9.328857 9.571952 9.962766 3.912988 2.704316 4.889592 3.971363 4.921638 5.537637 4.623085 4.761353 5.486834 2.504317 2.452811 4.110043 4.914513 0.000000 5.299503 6.361451 7.170575 2.774871 2.156258 5.988000 4.466732 4.110171 2.172159 3.337941 1.115497 2.767761 6.501673 6.912493 6.680833 7.603645 7.811400 2.973839 8.608319 8.976249 9.670623 9.834790 4.365292 3.055487 5.419505 4.427188 5.453016 4.476273 4.057319 4.657410 4.819696 2.456205 3.090571 4.041001 4.134055 1.802304 0.000000 4.168420 7.404590 6.708244 2.741402 2.135460 6.407532 4.935186 4.085175 3.285551 2.169107 2.725132 1.114087 7.133292 6.780468 7.363405 7.861277 7.676195 2.970769 8.893419 8.558382 9.657825 9.506808 3.797813 3.775417 4.982478 4.975643 5.487628 4.717360 5.108949 4.807210 4.203774 4.088931 3.989493 3.088047 2.465738 3.739715 2.570571 0.000000 2.545298 7.939869 7.399982 3.429566 2.129390 7.190416 5.862037 4.631760 3.868963 2.170758 3.402870 1.099845 7.660027 7.386313 8.384024 8.146188 7.996524 2.664360 8.972353 8.693985 9.590979 9.463141 2.811892 3.935399 4.075181 4.929666 4.993708 5.875153 6.123410 5.042913 4.616386 4.910277 4.105011 2.468147 2.512898 4.226921 3.771025 1.796582 0.000000 10.269103 2.922423 4.162835 5.138427 7.670685 2.188031 2.768799 4.233907 5.338177 6.530303 6.538163 7.542218 2.797190 3.495245 1.104189 4.045224 4.350202 8.971715 5.211487 5.687472 6.358894 6.557961 10.149188 9.341444 11.429957 10.714218 11.695760 3.045121 2.505778 4.477895 4.796881 4.516644 5.802879 6.972142 6.692956 6.960346 6.381643 7.444925 8.538611 0.000000 11.085220 3.406360 3.409846 6.014104 8.784472 2.220010 3.522467 4.798445 6.496488 7.225522 7.829477 8.441051 2.778872 2.777296 1.105169 3.408669 3.407998 10.156008 4.530859 4.530268 5.411284 5.411428 11.218542 10.696666 12.561384 12.095321 12.973824 3.755671 3.756250 4.946343 5.026910 5.855644 6.838057 7.572867 7.176318 8.355359 7.754670 8.393172 9.334262 1.790593 0.000000 10.370406 4.156870 2.933457 5.173410 7.899523 2.188580 2.775702 4.206273 5.826338 6.388429 6.968341 7.439983 3.495699 2.800766 1.103934 4.352865 4.048979 9.241498 5.689967 5.215649 6.560774 6.363025 10.361160 9.715297 11.677015 11.108240 12.026836 2.494925 3.108047 4.748920 4.381078 5.235665 6.428611 6.971764 6.256005 7.621838 6.690127 7.194250 8.356479 1.800761 1.791031 0.000000 9.992483 2.963071 5.772519 6.563230 8.725381 4.368441 5.346112 5.337469 6.620629 7.295324 8.121554 8.678641 2.915718 4.564514 5.204467 2.179326 3.455600 9.975911 1.094646 3.971282 2.195749 3.468987 10.623229 10.821870 11.922822 12.093180 12.617297 6.337417 5.505925 4.444418 5.642774 6.369648 6.112873 6.879234 7.545522 8.360675 8.705950 9.246356 9.305178 5.421760 4.977497 6.209152 0.000000 10.281171 5.772648 2.956186 6.639495 9.282528 4.365962 5.355237 5.273184 7.691837 6.931555 9.073332 8.426832 4.562806 2.913150 5.203325 3.455598 2.178852 10.647166 3.971302 1.094675 3.468900 2.196071 11.184344 11.713314 12.578956 13.057244 13.466016 5.620692 6.311006 5.171552 4.590161 7.765771 7.673303 6.875363 6.402654 9.851987 9.336882 8.671311 8.827387 6.206490 4.975668 5.425304 5.065836 0.000000 10.965988 5.276117 6.315166 8.042627 10.239371 5.874476 6.963329 6.733036 8.414239 8.447367 9.906660 9.929778 4.783948 5.380818 6.771937 3.419141 3.902395 11.491348 2.177191 3.451561 1.095549 2.179473 11.932049 12.524452 13.246288 13.779453 14.129190 7.802487 7.429436 5.912237 6.639876 8.377183 7.881370 7.924613 8.441847 10.286585 10.520750 10.538255 10.357812 7.297570 6.366835 7.602480 2.533150 4.364950 0.000000 11.096092 6.318657 5.271140 8.073422 10.477627 5.874115 6.967162 6.708169 8.851421 8.295038 10.305269 9.822258 5.380994 4.783234 6.772262 3.903089 3.419136 11.783937 3.451937 2.177361 2.179586 1.095519 12.181520 12.913106 13.541361 14.205807 14.509440 7.527686 7.738620 6.196530 6.227845 8.938428 8.526726 7.922663 7.963334 10.917173 10.783894 10.294715 10.149559 7.599861 6.367005 7.302016 4.364848 2.533971 2.493846 0.000000 5.015830 8.388167 9.536859 4.920576 2.705342 8.338959 6.845370 6.331584 4.088845 4.994318 2.562608 3.849667 8.686007 9.263248 9.043195 9.753824 10.058076 2.177730 10.614731 11.174082 11.671923 11.927463 3.417675 1.094465 3.907592 2.166516 3.434674 6.896650 6.369941 6.701519 6.998648 4.475868 4.572092 5.437151 5.851766 2.293536 2.421430 3.794663 4.398646 8.655128 10.104989 9.083833 10.590541 11.559059 12.428289 12.846114 0.000000 2.847170 11.256175 11.860910 7.392877 4.658519 11.224085 9.876932 8.683535 6.996472 6.424735 5.909757 5.215703 11.345664 11.653656 12.395059 11.891184 12.062794 3.466767 12.429229 12.758524 13.099231 13.254790 2.163258 3.907435 1.094327 3.435608 2.186365 10.062855 9.800977 8.765667 8.931684 7.927207 6.847330 6.230879 7.044881 5.873061 6.429911 5.756251 4.604796 12.304992 13.359400 12.514096 12.470819 13.043222 13.646531 13.907004 5.001708 0.000000 5.726289 10.716464 11.943097 7.268085 4.649383 10.797938 9.311293 8.701539 6.437416 7.078671 4.925370 5.742972 11.073584 11.688172 11.521515 12.093795 12.425776 3.466543 12.862901 13.487561 13.886638 14.176827 3.895340 2.168615 3.433324 1.095691 2.179583 9.360045 8.837600 8.996936 9.308049 6.877014 6.722445 7.368936 7.892873 4.483972 4.895007 5.743818 5.911143 11.107165 12.579071 11.560346 12.778401 13.865909 14.575143 15.056427 2.482769 4.350021 0.000000 4.940823 12.002390 12.970798 8.279097 5.393978 12.069764 10.618709 9.695679 7.622463 7.658761 6.232231 6.277847 12.257838 12.745658 13.023061 13.055063 13.323917 3.978834 13.693851 14.207521 14.550031 14.791616 3.431020 3.446446 2.177446 2.188268 1.094437 10.727689 10.324023 9.880800 10.130347 8.326193 7.667400 7.704952 8.386605 5.929916 6.484753 6.522048 6.002019 12.750297 14.051685 13.096617 13.645415 14.540632 15.152375 15.556568 4.343731 2.519572 2.527516 0.000000 0.3927249 0.0648054 0.0613328 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= 297 298 300 301 302 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 17653 LenP2D= 53624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.12D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 296 297 298 300 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1570.10425571044 -1570.12530686585 -0.021051155411 -1570.42664909804 -0.301342232185 -1570.45249260764 -0.025843509603 -1570.55526968755 -0.102777079913 -1570.55837622249 -0.003106534941 -1570.55887203940 -0.000495816907 -1570.55891356898 -0.000041529578 -1570.55892192457 -0.000008355593 -1570.55904342036 -0.000121495792 -1570.55905001100 -0.000006590635 -1570.55904821303 0.000001797964 -1570.55905039671 -0.000002183679 -1570.55905043038 -0.000000033672 -1570.55905043179 -0.000000001407 -1570.55905043191 -0.000000000122 -1570.55905043189 0.000000000028 -1570.55905043191 -0.000000000023 -1570.55905043 18 1.564730041687e+03 -8.635719266041e+03 3.021894557451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. 5.42766813e-01 -4.88517253e-01 9.12777965e-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 46 47 48 49 50 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022852453 -0.038732653 -0.012239453 -0.025146992 0.011383641 0.080780786 0.000212524 0.031459709 -0.079347957 0.004903354 -0.019336814 0.001374357 -0.003817981 0.019088755 -0.002375009 0.002609351 -0.002842095 0.001133076 -0.006586929 0.006571235 -0.001986865 -0.006289292 0.011402868 -0.005765385 -0.000654731 0.012408008 -0.003358331 -0.002733210 0.009856830 -0.004941689 0.000909057 -0.009456627 0.003696605 0.004185627 -0.011458438 -0.000581191 0.024040395 -0.012052635 -0.081017811 -0.000605841 -0.032129344 0.078964817 0.002417068 0.012917822 0.001657450 -0.005324713 0.012226192 -0.005491891 -0.007328017 0.010788306 0.006459308 0.015122520 -0.006289136 0.003275210 0.004174463 -0.010959157 0.011264681 0.007661605 -0.008005247 -0.011785517 -0.000222317 -0.006026872 0.016310058 0.004937314 -0.001971984 -0.016623793 -0.017998092 0.023891798 0.005815847 0.004664516 0.004200738 0.001880973 -0.005219201 -0.005083406 -0.002667586 -0.006655969 0.008976383 0.003302900 -0.010442447 0.000934455 0.000787326 0.001578332 -0.003938809 0.000454415 0.002722197 -0.002690291 0.000006339 -0.001763226 -0.002712281 0.003227357 -0.003616058 0.001742097 0.002545980 -0.002270566 -0.001951825 -0.002064916 -0.000306984 -0.003052773 -0.001926483 -0.000699290 -0.001492593 0.002795754 -0.000647664 0.000809446 0.003087360 0.000770142 -0.000495517 -0.003874937 0.001640020 0.000814957 -0.002110622 0.000497546 0.001664170 0.002599824 0.001633580 0.001806251 0.004183415 -0.002439962 -0.000140809 0.003700008 0.005950639 -0.001000687 0.000861335 -0.001187146 0.000742332 -0.003881243 -0.000647519 0.000116814 0.002770015 0.000181441 0.000831019 -0.002739961 0.001475626 -0.002845802 0.000910642 0.001776328 -0.002600025 -0.001087343 0.002893332 0.002592052 0.001261895 -0.000454882 -0.002731262 -0.000590118 -0.002091222 0.003319376 0.001048088 -0.004659182 -0.000548174 0.000302280 0.081017811 0.015617146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1570.58109511311 -1570.58119751465 -0.000102401543 -1570.58119902998 -0.000001515327 -1570.58137904329 -0.000180013310 -1570.58137773282 0.000001310464 -1570.58138023840 -0.000002505575 -1570.58138375809 -0.000003519695 -1570.58138412206 -0.000000363966 -1570.58138412553 -0.000000003467 -1570.58138412582 -0.000000000292 -1570.58138412595 -0.000000000132 -1570.58138412593 0.000000000022 -1570.58138413 12 1.563711899873e+03 -8.578809212503e+03 2.993991109418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. (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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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22403 0.97463 1.01020 1.08650 0.92913 1.79841 1.78933 1.79982 0.22758 0.22855 0.22801 0.86838 0.75027 0.88070 0.87497 0.71866 0.93420 1.13254 0.85911 0.97942 0.85709 1.05205 1.23497 1.07634 0.34689 0.39802 0.22778 1.13254 0.85911 0.97958 0.85801 1.07765 1.20256 1.08281 0.37034 0.37389 0.22613 1.15940 0.83086 0.82988 0.76241 0.90103 1.15452 0.95371 0.06910 0.33536 0.08347 1.15918 0.83105 0.81235 0.75415 0.94640 1.15724 0.96507 0.10419 0.32189 0.11523 1.17431 0.81385 0.71796 0.56447 0.87652 0.87186 0.85267 0.05166 0.00132 0.02393 1.17431 0.81410 0.72494 0.65568 0.82503 0.89039 0.94031 0.06540 0.13044 0.21646 1.17432 0.81414 0.72905 0.65695 0.79104 0.89422 0.94858 0.02085 0.14109 0.18468 1.17431 0.81412 0.72977 0.64737 0.87114 0.94351 0.82230 0.05490 0.20718 0.10153 1.17433 0.81416 0.73288 0.62156 0.87028 0.87171 0.89209 0.07642 0.15604 0.15655 1.17431 0.81416 0.73069 0.65341 0.87444 0.87418 0.89126 0.08817 0.16672 0.15635 1.17431 0.81412 0.73131 0.65023 0.87870 0.95750 0.80069 0.08928 0.20747 0.10171 1.17463 0.81361 0.78571 0.40002 0.74194 0.85322 0.86467 0.16592 0.15814 0.10747 1.17463 0.81361 0.78574 0.40170 0.74719 0.84317 0.87017 0.17954 0.14090 0.09776 1.17425 0.81424 0.72450 0.72262 0.91694 0.84641 0.93948 0.21258 0.14576 0.22991 1.17437 0.81372 0.75585 0.46545 0.81420 0.87681 0.91572 0.12869 0.01908 -0.21456 1.17437 0.81372 0.75556 0.46723 0.81876 0.87255 0.91637 0.13047 0.01765 -0.21117 1.17438 0.81403 0.76388 0.29694 0.84145 0.89607 0.83608 -0.09338 -0.18495 0.12250 1.17439 0.81399 0.75564 0.55958 0.79428 0.86091 0.95233 0.16526 0.09761 0.20619 1.17439 0.81399 0.75573 0.55945 0.79384 0.86129 0.95213 0.16311 0.09793 0.20700 1.17445 0.81412 0.75986 0.53395 0.79807 0.88396 0.90905 0.17436 0.16117 0.00062 1.17445 0.81412 0.75972 0.53363 0.80453 0.87754 0.90939 0.20678 0.12695 0.00306 1.17448 0.81387 0.74215 0.70364 0.89939 0.78847 0.84535 0.08424 0.00664 0.23906 1.17435 0.81409 0.75015 0.53685 0.91585 0.88718 0.82248 0.00011 0.18820 0.25173 1.17439 0.81408 0.75484 0.51700 0.89595 0.91758 0.80008 -0.01611 0.16103 0.20304 1.17441 0.81412 0.75371 0.53421 0.91579 0.89775 0.79276 0.04391 0.09615 0.21936 1.17439 0.81420 0.75258 0.52874 0.93282 0.88021 0.79967 0.15021 0.01699 0.19786 0.50986 0.24913 0.51234 0.26035 0.51281 0.29263 0.51624 0.25918 0.51630 0.27373 0.50913 0.29387 0.50936 0.29442 0.51515 0.27337 0.51410 0.25819 0.51088 0.28604 0.51119 0.27448 0.51239 0.25614 0.50767 0.25097 0.50999 0.26671 0.50758 0.24855 0.51094 0.20830 0.51093 0.20857 0.51417 0.24443 0.51417 0.24440 0.51737 0.23411 0.51204 0.23706 0.51578 0.25827 0.51510 0.25223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.067200 -0.164210 -0.162617 -0.079744 -0.166750 0.051444 -0.437041 -0.354928 -0.366152 -0.366019 -0.423685 -0.405324 -0.065350 -0.054405 -0.726702 0.250676 0.244488 0.532986 -0.380180 -0.378855 -0.209607 -0.210162 -0.297304 -0.341002 -0.221892 -0.242168 -0.247657 0.241004 0.227315 0.194560 0.224577 0.209970 0.196998 0.196213 0.211484 0.227712 0.203076 0.214332 0.231464 0.241354 0.223307 0.243869 0.280753 0.280501 0.241401 0.241425 0.248521 0.250900 0.225955 0.232667 0.00000 8.51023563e-01 -3.98812071e-01 2.42886840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1631 -1.0137 0.6174 2.4673 -140.9123 -158.1098 -175.7977 -23.4983 -1.6265 4.8131 17.3609 0.1635 -17.5244 -23.4983 -1.6265 4.8131 128.8218 43.4546 35.4836 91.0874 -60.3509 48.5260 20.6064 -9.7893 33.0556 -6.7383 -17434.9317 -2270.1378 -1426.2046 -771.6094 -440.0148 -352.6050 -162.1381 -251.3817 -162.1688 -3263.3873 -3608.3270 -606.4941 95.3668 -65.0818 -207.8458 0 -1570.5813841 4.83E-9 8.006E-5 12.9074415,0.1215525,-13.0289939,-17.4704078,-1.2092979,3.5784086 C01 [X(C22H23Cl1N2O2)] 0.8510236 -0.3988121 0.2428868 @ -0.000070919 0.000011554 0.000036997 -0.000150966 0.000004779 0.000255088 0.000020201 0.000103225 -0.000270219 -0.000051775 0.000099195 -0.000067222 -0.000050824 -0.000055330 0.000094209 -0.000169780 -0.000199178 -0.000108211 0.000088783 0.000051220 0.000031762 0.000003564 -0.000050300 -0.000001243 0.000006181 -0.000007918 0.000061396 -0.000038193 -0.000068473 0.000022569 0.000031327 -0.000045695 -0.000045831 -0.000037914 0.000076699 0.000035177 0.000321817 -0.000015280 -0.000318596 -0.000002809 -0.000206649 0.000369037 0.000146715 0.000141596 0.000046402 -0.000097859 0.000064574 0.000035819 -0.000027262 0.000115030 -0.000038893 0.000124995 0.000020200 -0.000145548 0.000035190 -0.000066439 -0.000003288 0.000052620 -0.000065994 0.000007089 -0.000039604 0.000056373 0.000030374 -0.000034528 0.000062302 -0.000021812 -0.000093089 -0.000024491 -0.000025626 -0.000099110 0.000046597 0.000089612 0.000079380 -0.000009264 0.000008758 -0.000012118 -0.000032918 -0.000042493 0.000080512 0.000064882 0.000065619 -0.000007133 0.000007520 0.000032012 -0.000025153 0.000019424 -0.000028895 0.000033688 -0.000002528 -0.000025646 0.000049832 -0.000026489 0.000009013 0.000018746 -0.000003681 0.000011152 -0.000020097 0.000019362 0.000062880 0.000013664 -0.000023763 -0.000018093 -0.000025025 -0.000000091 -0.000018186 0.000031895 -0.000009885 0.000015899 -0.000001857 0.000050017 0.000015491 -0.000000783 -0.000010845 -0.000061837 0.000034038 -0.000002474 -0.000018845 0.000021803 -0.000027803 -0.000042201 -0.000076530 0.000016056 -0.000012520 0.000008277 -0.000041401 0.000031220 0.000001259 0.000015510 -0.000034843 -0.000013015 0.000001112 0.000038199 -0.000000381 0.000010880 -0.000019036 -0.000011531 0.000000701 0.000024950 -0.000078098 -0.000067962 -0.000042989 0.000005252 0.000040461 0.000017822 0.000004541 -0.000039360 -0.000027012 0.000022073 0.000004942 -0.000009458 359.7005999999997 AuxInfo=1/0/N:15,21,22,27,26,19,20,25,24,7,8,9,10,11,12,16,17,23,18,13,14,6,1,4,5,2,3/E:(2,3)(6,7)(12,13)(14,15)(16,17)(20,21)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:50ClO1O1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s5s9;s5s10;s2s6;s3s6;s6;s13;s14s16;s5;s16;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000210801 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7005999999997 0 1 AuxInfo=1/0/N:15,21,22,27,26,19,20,25,24,7,8,9,10,11,12,16,17,23,18,13,14,6,1,4,5,2,3/E:(2,3)(6,7)(12,13)(14,15)(16,17)(20,21)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:50ClO1O1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s5s9;s5s10;s2s6;s3s6;s6;s13;s14s16;s5;s16;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-609.inp" -scrdir="/scratch/" chk=000210801-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 000210801 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000099 0.038161 0.014438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.891513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.5248197237 324 752 324 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 359.7005999999997 AuxInfo=1/0/N:15,21,22,27,26,19,20,25,24,7,8,9,10,11,12,16,17,23,18,13,14,6,1,4,5,2,3/E:(2,3)(6,7)(12,13)(14,15)(16,17)(20,21)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:50ClO1O1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s5s9;s5s10;s2s6;s3s6;s6;s13;s14s16;s5;s16;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.050617 0.000000 9.354308 4.848822 0.000000 5.222942 4.692533 4.796701 0.000000 3.154085 6.971528 7.630896 2.892532 0.000000 8.882790 2.498091 2.499422 3.901547 6.723162 0.000000 7.676858 3.104444 3.124976 2.505973 5.297468 1.555853 0.000000 6.305268 3.651797 3.563740 1.480914 4.303868 2.597105 1.543994 0.000000 5.131821 4.554046 5.953400 1.483719 2.467736 4.512242 3.173721 2.473605 0.000000 4.039810 5.877098 5.440414 1.485632 2.480945 5.050021 3.801225 2.473280 2.433980 0.000000 4.560201 6.009300 7.198231 2.490668 1.478230 5.919042 4.471804 3.828499 1.539615 2.895439 0.000000 3.269715 7.065196 6.768673 2.478233 1.487222 6.333278 4.930869 3.817907 2.877044 1.535845 2.451076 0.000000 8.968458 1.259339 3.659254 4.422697 7.013988 1.549331 2.571121 3.116420 4.688845 5.509139 6.202045 6.840395 0.000000 9.126728 3.659184 1.258725 4.480377 7.352658 1.549095 2.583652 3.066983 5.420799 5.281821 6.809536 6.690503 2.434558 0.000000 10.199303 3.127780 3.133240 5.047448 7.784418 1.556569 2.542878 3.946875 5.531055 6.316798 6.806992 7.456218 2.537137 2.537134 0.000000 9.328077 2.460779 3.596397 5.214939 7.800709 2.468710 3.632211 3.791852 5.671287 6.012435 7.207381 7.473813 1.495384 2.386613 3.504316 0.000000 9.416300 3.596775 2.458911 5.242720 7.979685 2.468057 3.636698 3.767358 6.039007 5.891354 7.519618 7.393390 2.385466 1.495586 3.504158 1.419850 0.000000 2.843376 8.254393 9.022881 4.303597 1.415303 8.121819 6.683536 5.718586 3.761300 3.776999 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3.932000 2.673661 3.386708 1.105674 3.883317 2.166897 5.704981 4.991850 6.312476 6.047881 5.667247 4.630367 7.018113 6.340636 7.561729 7.259488 5.136858 5.772417 6.491572 7.014864 7.331700 3.911272 4.553240 3.294434 2.265957 4.220293 3.739938 1.803217 0.000000 4.874372 6.239723 8.060496 3.434935 2.114716 6.540758 5.179928 4.631466 2.166990 3.874845 1.104211 3.401366 6.635538 7.558051 7.363461 7.696061 8.176414 2.637983 8.461654 9.328857 9.571952 9.962766 3.912988 2.704316 4.889592 3.971364 4.921638 5.537637 4.623086 4.761353 5.486834 2.504317 2.452811 4.110042 4.914513 0.000000 5.299503 6.361451 7.170575 2.774871 2.156259 5.988000 4.466733 4.110172 2.172160 3.337941 1.115497 2.767762 6.501673 6.912493 6.680833 7.603645 7.811400 2.973840 8.608319 8.976249 9.670623 9.834790 4.365293 3.055487 5.419506 4.427188 5.453016 4.476274 4.057319 4.657410 4.819696 2.456205 3.090571 4.041001 4.134055 1.802304 0.000000 4.168420 7.404590 6.708244 2.741402 2.135460 6.407532 4.935186 4.085176 3.285551 2.169106 2.725132 1.114087 7.133291 6.780468 7.363405 7.861277 7.676195 2.970769 8.893419 8.558382 9.657825 9.506808 3.797813 3.775416 4.982477 4.975642 5.487628 4.717360 5.108950 4.807211 4.203773 4.088931 3.989493 3.088046 2.465738 3.739715 2.570571 0.000000 2.545298 7.939869 7.399982 3.429567 2.129390 7.190416 5.862038 4.631761 3.868963 2.170758 3.402870 1.099845 7.660027 7.386314 8.384024 8.146188 7.996524 2.664359 8.972353 8.693985 9.590979 9.463141 2.811892 3.935398 4.075180 4.929666 4.993707 5.875154 6.123410 5.042914 4.616386 4.910278 4.105011 2.468147 2.512898 4.226921 3.771025 1.796583 0.000000 10.269103 2.922423 4.162835 5.138427 7.670685 2.188031 2.768799 4.233907 5.338177 6.530304 6.538163 7.542219 2.797189 3.495244 1.104188 4.045224 4.350201 8.971715 5.211487 5.687471 6.358894 6.557960 10.149188 9.341444 11.429957 10.714218 11.695760 3.045121 2.505778 4.477895 4.796880 4.516645 5.802879 6.972142 6.692956 6.960346 6.381643 7.444925 8.538612 0.000000 11.085220 3.406359 3.409846 6.014104 8.784472 2.220010 3.522467 4.798445 6.496488 7.225523 7.829478 8.441052 2.778872 2.777295 1.105169 3.408668 3.407997 10.156008 4.530858 4.530267 5.411284 5.411427 11.218542 10.696666 12.561384 12.095321 12.973824 3.755671 3.756250 4.946343 5.026910 5.855644 6.838057 7.572867 7.176319 8.355359 7.754670 8.393172 9.334262 1.790593 0.000000 10.370405 4.156870 2.933457 5.173410 7.899522 2.188580 2.775702 4.206273 5.826337 6.388429 6.968340 7.439983 3.495699 2.800766 1.103934 4.352864 4.048979 9.241497 5.689967 5.215648 6.560774 6.363024 10.361160 9.715296 11.677014 11.108239 12.026836 2.494924 3.108047 4.748920 4.381078 5.235665 6.428611 6.971763 6.256005 7.621838 6.690126 7.194249 8.356479 1.800761 1.791032 0.000000 9.992482 2.963071 5.772519 6.563230 8.725381 4.368441 5.346111 5.337468 6.620628 7.295324 8.121554 8.678641 2.915718 4.564513 5.204468 2.179327 3.455599 9.975911 1.094646 3.971281 2.195749 3.468986 10.623229 10.821869 11.922822 12.093180 12.617296 6.337417 5.505924 4.444418 5.642774 6.369648 6.112872 6.879234 7.545522 8.360675 8.705950 9.246355 9.305177 5.421760 4.977497 6.209152 0.000000 10.281170 5.772647 2.956185 6.639495 9.282528 4.365962 5.355237 5.273183 7.691837 6.931555 9.073332 8.426832 4.562806 2.913150 5.203324 3.455597 2.178852 10.647165 3.971301 1.094675 3.468900 2.196071 11.184344 11.713314 12.578955 13.057244 13.466016 5.620691 6.311005 5.171552 4.590161 7.765771 7.673303 6.875363 6.402654 9.851987 9.336882 8.671311 8.827387 6.206489 4.975668 5.425303 5.065836 0.000000 10.965988 5.276117 6.315166 8.042627 10.239370 5.874476 6.963329 6.733035 8.414239 8.447367 9.906660 9.929778 4.783948 5.380818 6.771937 3.419142 3.902395 11.491348 2.177191 3.451561 1.095548 2.179472 11.932049 12.524451 13.246288 13.779453 14.129189 7.802487 7.429435 5.912237 6.639876 8.377183 7.881370 7.924614 8.441848 10.286584 10.520750 10.538255 10.357811 7.297570 6.366834 7.602480 2.533150 4.364950 0.000000 11.096091 6.318656 5.271140 8.073422 10.477627 5.874115 6.967162 6.708168 8.851421 8.295037 10.305269 9.822258 5.380994 4.783233 6.772261 3.903089 3.419135 11.783936 3.451937 2.177361 2.179586 1.095520 12.181519 12.913105 13.541361 14.205806 14.509440 7.527685 7.738619 6.196529 6.227845 8.938428 8.526725 7.922663 7.963334 10.917172 10.783894 10.294715 10.149559 7.599861 6.367005 7.302016 4.364848 2.533971 2.493846 0.000000 5.015830 8.388167 9.536859 4.920576 2.705342 8.338959 6.845370 6.331584 4.088845 4.994318 2.562608 3.849667 8.686006 9.263247 9.043196 9.753823 10.058076 2.177730 10.614731 11.174081 11.671923 11.927462 3.417675 1.094465 3.907592 2.166517 3.434675 6.896651 6.369941 6.701519 6.998647 4.475868 4.572092 5.437150 5.851765 2.293536 2.421430 3.794663 4.398647 8.655128 10.104989 9.083833 10.590541 11.559059 12.428289 12.846113 0.000000 2.847171 11.256175 11.860911 7.392877 4.658519 11.224085 9.876933 8.683535 6.996472 6.424735 5.909757 5.215703 11.345664 11.653656 12.395060 11.891184 12.062795 3.466766 12.429229 12.758524 13.099231 13.254790 2.163258 3.907434 1.094327 3.435608 2.186364 10.062855 9.800977 8.765668 8.931684 7.927207 6.847331 6.230879 7.044881 5.873061 6.429912 5.756251 4.604795 12.304992 13.359400 12.514096 12.470819 13.043222 13.646531 13.907004 5.001708 0.000000 5.726289 10.716464 11.943097 7.268085 4.649383 10.797937 9.311293 8.701539 6.437417 7.078671 4.925369 5.742972 11.073584 11.688172 11.521515 12.093795 12.425777 3.466543 12.862901 13.487561 13.886638 14.176826 3.895340 2.168615 3.433324 1.095691 2.179584 9.360045 8.837600 8.996936 9.308048 6.877013 6.722445 7.368936 7.892873 4.483972 4.895006 5.743818 5.911143 11.107165 12.579072 11.560345 12.778401 13.865908 14.575143 15.056427 2.482769 4.350021 0.000000 4.940824 12.002390 12.970798 8.279097 5.393978 12.069764 10.618709 9.695680 7.622464 7.658761 6.232231 6.277847 12.257838 12.745658 13.023061 13.055063 13.323917 3.978835 13.693851 14.207521 14.550032 14.791615 3.431020 3.446446 2.177446 2.188268 1.094437 10.727690 10.324024 9.880801 10.130346 8.326193 7.667401 7.704952 8.386604 5.929916 6.484754 6.522048 6.002019 12.750297 14.051685 13.096617 13.645415 14.540632 15.152375 15.556568 4.343731 2.519571 2.527516 0.000000 C22H23ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:15,21,22,27,26,19,20,25,24,7,8,9,10,11,12,16,17,23,18,13,14,6,1,4,5,2,3/E:(2,3)(6,7)(12,13)(14,15)(16,17)(20,21)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:50ClO1O1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s5s9;s5s10;s2s6;s3s6;s6;s13;s14s16;s5;s16;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3927249 0.0648054 0.0613328 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= 22578 NPrTT= 114161 LenC2= 17653 LenP2D= 53624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.12D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 297 297 297 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1570.13664645829 -1570.27860750856 -0.141961050275 -1570.39290621501 -0.114298706453 -1569.56714856943 0.825757645585 -1570.51177423835 -0.944625668921 -1570.57856045958 -0.066786221230 -1570.58110581844 -0.002545358863 -1570.58117927981 -0.000073461370 -1570.58121202872 -0.000032748905 -1570.58121792505 -0.000005896337 -1570.58138801452 -0.000170089470 -1570.58139289302 -0.000004878501 -1570.58139015517 0.000002737856 -1570.58139338307 -0.000003227905 -1570.58139350038 -0.000000117310 -1570.58139350325 -0.000000002868 -1570.58139350332 -0.000000000069 -1570.58139350332 0.000000000002 -1570.58139350330 0.000000000019 -1570.58139350 19 1.563711672614e+03 -8.578809002492e+03 2.993991116651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 6.30D+02 1.38D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.08D+02 4.07D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 5.22D-01 9.54D-02. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 4.90D-04 1.87D-03. 99 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 7.11D-08 2.23D-05. 8 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 6.14D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.68D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.641 -43.983 264.256 8.922 -5.148 210.205 517.052 -102.948 518.046 26.895 -24.428 468.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9550.500S 2017-11-20T17:25:17.000+01:00 -100.69752 -18.77203 -18.77147 -14.01184 -13.99286 -10.00107 -10.00071 -9.95857 -9.95333 -9.94317 -9.94287 -9.94218 -9.94180 -9.94058 -9.94043 -9.93488 -9.92865 -9.92348 -9.92268 -9.92064 -9.91885 -9.91369 -9.90897 -9.90738 -9.90605 -9.90396 -9.90181 -9.17655 -7.00216 -6.98877 -6.98827 -0.96723 -0.96293 -0.87393 -0.83694 -0.82185 -0.79213 -0.77039 -0.75233 -0.72013 -0.71187 -0.69664 -0.69299 -0.66863 -0.65997 -0.62596 -0.61590 -0.60254 -0.58990 -0.56765 -0.55029 -0.54411 -0.53321 -0.52163 -0.50661 -0.50094 -0.47832 -0.45749 -0.44453 -0.43941 -0.43592 -0.43114 -0.42595 -0.42016 -0.41483 -0.41414 -0.40640 -0.39681 -0.39426 -0.39035 -0.38692 -0.38062 -0.37871 -0.37739 -0.36527 -0.35611 -0.35494 -0.35093 -0.34291 -0.33803 -0.33599 -0.33385 -0.32902 -0.32795 -0.32169 -0.31707 -0.31489 -0.30994 -0.30722 -0.29698 -0.29108 -0.28114 -0.26035 -0.26022 -0.25968 -0.24437 -0.22620 -0.21852 -0.20642 -0.17181 -0.16727 -0.12394 -0.10318 -0.04140 -0.03479 -0.02564 -0.02424 -0.01222 0.07057 0.07533 0.08337 0.08693 0.08933 0.09143 0.09449 0.10504 0.10594 0.11159 0.11356 0.11752 0.11917 0.12327 0.12835 0.12977 0.13051 0.13420 0.14074 0.14141 0.14578 0.14945 0.15594 0.16033 0.16477 0.16990 0.17236 0.17658 0.18061 0.18672 0.19002 0.19087 0.20022 0.20103 0.20307 0.20815 0.21169 0.21667 0.22213 0.22528 0.22735 0.23236 0.24136 0.24751 0.25165 0.25670 0.26005 0.26625 0.27157 0.27525 0.27904 0.28126 0.29877 0.30172 0.30636 0.31140 0.31299 0.31863 0.31968 0.32349 0.32884 0.33352 0.33774 0.34287 0.34560 0.35111 0.35590 0.36097 0.36556 0.36786 0.37126 0.37476 0.37546 0.38123 0.38435 0.38880 0.39098 0.39687 0.40268 0.40411 0.40711 0.41187 0.42113 0.42338 0.43236 0.43424 0.43474 0.44065 0.44599 0.45658 0.46033 0.46526 0.47427 0.47904 0.48744 0.49328 0.50843 0.51514 0.52568 0.52722 0.53575 0.54352 0.56159 0.56316 0.57531 0.58833 0.58873 0.59150 0.59680 0.59987 0.61319 0.61588 0.61784 0.63746 0.64722 0.65903 0.66950 0.68712 0.70687 0.72057 0.73192 0.74396 0.75697 0.77307 0.77979 0.79093 0.80201 0.80627 0.81359 0.82251 0.82538 0.84308 0.85103 0.86569 0.87489 0.88773 0.90613 0.91314 0.92694 0.93006 0.93902 0.94913 0.95720 0.96662 0.97582 0.98521 0.99461 1.00761 1.01532 1.02411 1.03236 1.04815 1.06644 1.06929 1.08844 1.09664 1.10531 1.11182 1.13073 1.13512 1.14717 1.14998 1.15665 1.16287 1.16764 1.17337 1.18310 1.21504 1.22334 1.24040 1.24297 1.27018 1.29163 1.29463 1.29990 1.31956 1.32618 1.43764 1.44329 1.46700 1.53692 1.57243 1.60740 1.71734 1.74759 5.89605 5.91875 5.95358 8.83947 22.28022 22.29169 22.46872 22.51296 22.53862 22.54861 22.55244 22.56225 22.57400 22.57912 22.60873 22.62940 22.63444 22.65222 22.66221 22.67024 22.67321 22.67978 22.69269 22.70489 22.76285 22.77316 31.55235 31.57810 41.54305 41.56347 217.74318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.067187 -0.164193 -0.162677 -0.079854 -0.166817 0.051793 -0.437097 -0.354896 -0.366068 -0.366025 -0.423735 -0.405322 -0.065494 -0.054298 -0.726782 0.250605 0.244322 0.533115 -0.380050 -0.378850 -0.209601 -0.210173 -0.297383 -0.341119 -0.221844 -0.242174 -0.247628 0.241006 0.227302 0.194576 0.224565 0.209951 0.197013 0.196236 0.211501 0.227741 0.203091 0.214338 0.231467 0.241362 0.223315 0.243865 0.280716 0.280498 0.241405 0.241426 0.248540 0.250895 0.225967 0.232654 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.067187 -0.164193 -0.162677 -0.079854 -0.166817 0.051793 0.031211 0.064245 0.040896 0.041712 0.007097 0.040484 -0.065494 -0.054298 -0.018240 0.250605 0.244322 0.533115 -0.099333 -0.098352 0.031803 0.031253 -0.297383 -0.092579 0.029051 -0.016207 -0.014974 0.00000 -8.45675854e-01 3.45956827e-01 3.27691350e-01 3.49640792e+02 -4.39830259e+01 2.64255859e+02 8.92228976e+00 -5.14825816e+00 2.10205464e+02 -7.3202 -1.3341 -0.0017 -0.0017 -0.0015 5.8659 13.7548 15.3704 26.9814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0055 14.2998 26.9178 32.7326 62.0360 74.4668 83.3847 101.2409 118.7308 124.9129 163.5347 170.6554 183.2752 190.7117 212.1775 225.2435 230.7258 239.3396 254.2498 259.5648 276.5125 301.7188 320.8742 325.7677 344.8797 374.9110 391.4481 405.4725 432.9945 446.9528 451.8207 471.2997 488.7481 509.7885 520.9745 538.9636 548.5627 561.2400 622.0048 657.4431 662.8723 668.2135 679.8959 711.4982 722.6411 731.3890 750.2338 752.5069 775.5829 799.4727 802.4825 827.0683 841.0356 850.7424 899.8739 912.4129 920.0407 925.1775 927.4188 950.1669 969.0653 974.1049 983.7542 1002.5039 1009.2687 1012.6982 1015.0983 1025.2978 1041.6047 1050.9954 1061.7010 1067.5406 1080.7266 1090.7563 1098.8917 1119.3078 1125.9717 1142.7089 1155.0454 1162.1422 1171.0590 1179.5055 1185.0494 1193.0240 1203.7053 1234.7200 1240.5695 1244.9409 1266.5261 1275.8263 1283.4288 1294.5107 1304.4285 1314.3682 1339.3723 1345.6260 1358.9025 1363.9878 1372.7659 1377.7376 1379.2487 1399.4235 1406.5149 1427.8267 1446.8279 1450.9900 1451.4242 1453.7288 1456.9581 1461.0884 1466.0567 1469.8622 1474.5708 1479.9802 1481.2415 1558.8757 1586.7035 1597.3919 1605.8475 1626.3746 1651.1953 2844.8195 2867.2873 2880.5199 2904.6075 2923.7443 2984.8556 3002.4308 3021.3315 3035.7138 3045.7469 3054.7719 3071.4157 3084.7041 3097.6103 3101.9427 3131.8680 3136.9721 3149.0740 3150.2659 3158.5930 3161.3013 3171.4316 3173.4199 5.7050 6.3601 6.2511 6.2867 4.7179 4.5711 4.1452 7.5276 4.1120 5.0602 6.1319 4.4938 2.6143 2.6375 1.3142 5.1590 2.8434 3.5356 3.1361 3.5558 2.6230 3.2052 3.1874 5.3712 4.7133 3.3666 3.8277 2.6766 3.2926 3.3610 4.2885 3.1228 4.1414 4.8105 7.1877 5.8416 3.7700 5.2928 2.9483 4.0458 3.8471 4.0125 5.7850 3.7355 2.6197 4.0908 1.4842 1.6759 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