Gaussian 09 GINC-KIMIK2131 CBGUSER 000029300 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.67639999999983 0 1 AuxInfo=1/0/N:22,23,8,7,9,16,6,10,21,19,15,18,17,20,5,13,11,14,12,1,2,3,4/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:49ClNN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s9;s3s5s10;s2s5;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s15;s15;s16;s16;s18;s18;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11646.inp" -scrdir="/scratch/" chk=000029300.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029300 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 20 12 15 34 11 14 18 22 23 6 11 12 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 13 14 17 19 16 35 36 18 37 38 20 41 39 40 21 42 21 43 44 45 46 47 48 49 1.7201 1.4209 1.4245 1.0112 1.3597 1.3447 1.4578 1.4642 1.464 1.5038 1.3922 1.3975 1.5288 1.0979 1.0907 1.5282 1.0977 1.0972 1.5283 1.0971 1.0972 1.5277 1.097 1.0975 1.5056 1.0977 1.0965 1.4003 1.4051 1.4058 1.3923 1.5284 1.0966 1.0933 1.5318 1.0963 1.099 1.3918 1.0692 1.0983 1.0974 1.3969 1.0885 1.389 1.087 1.0961 1.0968 1.0939 1.0957 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 11 18 18 22 6 6 11 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 11 11 32 3 3 5 2 2 5 12 12 14 3 3 13 2 2 2 16 16 35 15 15 15 18 18 37 13 13 20 4 4 4 16 16 39 14 14 21 1 1 17 19 19 20 4 4 4 44 44 45 4 4 4 47 47 48 2 2 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 34 34 14 22 23 23 11 12 12 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 5 10 10 5 13 13 14 17 17 13 19 19 16 35 36 35 36 36 18 37 38 37 38 38 20 41 41 16 39 40 39 40 40 21 42 42 17 21 21 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 122.5315 118.5097 117.8543 119.5018 110.619 110.6316 110.2743 122.7406 120.1614 117.0978 113.0397 108.6488 113.6756 110.3871 106.2904 104.4517 113.9629 108.0367 110.681 107.1856 110.1287 106.4896 114.8716 109.5919 108.0842 109.5846 108.095 106.2421 113.7574 110.0331 107.3367 110.7646 107.9917 106.6279 113.088 108.047 111.2588 108.344 109.7944 106.0028 122.8446 115.4907 121.6647 119.7012 119.323 120.9745 117.8849 121.7648 120.3503 121.6955 120.1506 118.1538 110.7069 110.5661 114.4747 103.6912 101.078 115.2867 114.5949 109.8398 108.395 111.3281 107.0792 105.085 120.4061 128.7547 108.5153 111.9585 111.1156 109.7605 108.9368 108.6113 106.2669 121.6069 119.7823 118.6108 120.3054 120.1678 119.5268 119.9561 119.1271 120.9168 112.3219 110.2101 112.1691 107.7275 108.9012 105.1745 110.5913 112.1771 110.5412 108.4134 106.5111 108.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 34 34 12 12 12 34 34 34 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 2 2 5 5 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 13 13 41 41 14 14 42 42 1 1 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 12 12 15 15 15 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 5 13 5 13 16 35 36 16 35 36 5 10 13 19 16 39 40 16 39 40 44 45 46 44 45 46 47 48 49 47 48 49 7 24 25 7 24 25 3 10 3 10 2 13 2 13 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 3 5 3 5 3 5 14 17 14 17 3 19 3 19 20 41 20 41 21 42 21 42 18 37 38 18 37 38 18 37 38 4 39 40 4 39 40 4 39 40 1 21 1 21 20 43 20 43 19 43 19 43 -159.6032 19.9901 32.6788 -147.7279 146.7402 -98.9238 33.3021 -45.4656 68.8704 -158.9037 0.1671 -179.7863 0.0466 179.9886 -62.6951 59.3641 176.609 174.8072 -63.1335 54.1114 -54.803 -174.9285 68.2509 67.903 -52.2226 -169.0431 -177.2661 61.5671 -59.5567 60.0353 -61.1315 177.7447 -63.2381 59.6543 175.476 116.9288 -120.1788 -4.357 179.8263 -0.2231 -0.3358 179.6148 -0.2715 -179.858 179.8862 0.2998 79.1387 -161.8637 -45.6326 -42.783 76.2146 -167.5543 -155.4878 -36.4902 79.7408 -65.4963 58.364 173.7388 175.0234 -61.1162 54.2586 59.5693 -176.5704 -61.1956 65.6644 -59.2809 -174.9329 -58.1998 176.8549 61.2029 -173.5767 61.478 -54.174 -80.0158 160.0687 44.0996 44.5373 -75.3781 168.6528 160.9545 41.039 -74.9301 -116.0921 63.9539 3.6532 -176.3008 118.9951 -60.9589 -179.6946 0.2853 -0.1066 179.8733 -0.0741 179.9828 179.9458 0.0026 -179.9593 19.441 0.02 -160.5796 -179.9624 0.0385 -0.0183 179.9826 -57.6969 176.1184 61.8155 -176.2921 57.5233 -56.7796 63.9929 -62.1917 -176.4946 -57.9785 178.7241 63.3821 67.431 -55.8664 -171.2083 -178.2235 58.4791 -56.8629 -179.9831 -0.0271 -15.8363 164.1196 0.0114 -179.9952 -179.9895 0.0039 179.9677 -0.0256 0.0116 -179.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16692 LenP2D= 51872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.64D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00427 0.00458 0.00590 0.00674 0.00791 0.00850 0.00893 0.01019 0.01104 0.01324 0.01515 0.01621 0.01826 0.01971 0.02078 0.02128 0.02155 0.02172 0.02177 0.02201 0.02212 0.02267 0.02382 0.02501 0.02658 0.02701 0.03052 0.03722 0.03949 0.04221 0.04470 0.04715 0.04774 0.04804 0.04943 0.05013 0.05361 0.05531 0.05837 0.06013 0.06537 0.07036 0.07067 0.07199 0.07469 0.07530 0.08282 0.08406 0.08585 0.08686 0.08811 0.09236 0.09501 0.09571 0.09849 0.10246 0.12261 0.12514 0.12776 0.12842 0.12946 0.14212 0.14851 0.15527 0.15973 0.15984 0.16000 0.16001 0.16003 0.16024 0.16032 0.16078 0.16680 0.17968 0.18413 0.21845 0.21966 0.22232 0.22328 0.22882 0.22921 0.23676 0.23979 0.24822 0.24914 0.24989 0.25103 0.27094 0.28310 0.28862 0.29113 0.29282 0.29546 0.30319 0.30803 0.31445 0.32372 0.33739 0.33861 0.33922 0.33938 0.33948 0.33969 0.33976 0.33992 0.34011 0.34029 0.34043 0.34054 0.34080 0.34094 0.34108 0.34122 0.34154 0.34165 0.34303 0.34428 0.34605 0.34984 0.35000 0.35190 0.36367 0.36483 0.37138 0.37446 0.38019 0.40214 0.41889 0.42470 0.43386 0.43750 0.45145 0.46019 0.46049 0.46896 0.48860 0.52394 0.53802 0.54791 0.78071 RFO step: Lambda=-9.15534906D-08. 1 2 3 0.00129225 0.00000114 0.00000000 0.00000028 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 3.45991 2.64161 2.79785 1.92925 2.56001 2.61688 2.79908 2.79028 2.79175 2.88103 2.71602 2.69612 2.94919 2.09543 2.09060 2.92325 2.09494 2.09521 2.92277 2.09917 2.09517 2.94101 2.09362 2.09351 2.87629 2.08437 2.09757 2.75076 2.73563 2.70900 2.70742 2.92041 2.09704 2.08511 2.92233 2.09141 2.09885 2.62987 2.06047 2.11828 2.09160 2.63824 2.06738 2.68692 2.06662 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0.00076 0.00048 0.00038 0.00010 -0.00077 -0.00105 -0.00036 -0.00064 0.00001 -0.00006 0.00028 0.00021 0.00025 0.00025 0.00024 0.00007 0.00006 0.00006 0.00022 0.00022 0.00021 -0.00060 -0.00045 -0.00057 -0.00048 -0.00033 -0.00045 -0.00066 -0.00050 -0.00063 0.00027 0.00028 0.00055 0.00056 -0.00036 -0.00025 -0.00029 -0.00017 0.00009 -0.00002 0.00008 -0.00003 3.45988 2.64139 2.79763 1.92925 2.56013 2.61686 2.79918 2.79031 2.79181 2.88095 2.71584 2.69618 2.94917 2.09542 2.09063 2.92323 2.09492 2.09522 2.92274 2.09918 2.09514 2.94097 2.09363 2.09351 2.87633 2.08437 2.09759 2.75071 2.73564 2.70906 2.70742 2.92028 2.09707 2.08517 2.92226 2.09142 2.09887 2.62983 2.06043 2.11818 2.09160 2.63822 2.06738 2.68692 2.06661 2.11705 2.08693 2.08538 2.08762 2.11612 2.08777 2.22927 2.01020 1.97975 2.05263 1.97839 1.96911 1.95400 2.07120 2.13614 2.07446 1.99560 1.90753 1.94860 1.88744 1.89069 1.82537 1.98518 1.89791 1.90536 1.88771 1.91929 1.86439 2.01467 1.89103 1.89978 1.89415 1.90223 1.85553 2.00095 1.92254 1.88658 1.90066 1.88882 1.85871 1.99045 1.91033 1.89961 1.85153 1.93279 1.87536 2.16568 2.00503 2.11117 2.10511 2.11780 2.05987 2.05363 2.16169 2.06638 2.15213 2.04712 2.08350 1.93373 1.93722 1.90990 1.90702 1.87873 1.89594 1.96650 1.89066 1.92521 1.92545 1.90392 1.84846 2.08980 2.11103 2.08137 1.96428 1.95282 1.87686 1.90538 1.89717 1.86365 2.11939 2.04499 2.11856 2.07591 2.06480 2.14240 2.06192 2.11963 2.10140 1.97214 1.91080 1.93031 1.88646 1.88416 1.87705 1.91189 1.98164 1.91458 1.88193 1.88195 1.88906 -2.53499 0.63812 0.20185 -2.90823 2.25226 -1.90890 0.18339 -0.49042 1.63160 -2.55929 0.06077 -3.13545 -0.03574 3.07378 -1.28758 0.86552 2.90670 2.75155 -1.37854 0.66264 -1.11188 3.06783 1.00254 1.13992 -0.96355 -3.02885 -3.05409 1.12430 -0.99157 0.97243 -1.13235 3.03495 -1.18629 0.93186 2.94271 1.89810 -2.26693 -0.25608 3.10007 0.01628 0.01362 -3.07017 -0.02278 3.08833 3.06151 -0.11057 1.43211 -2.74654 -0.71849 -0.69708 1.40746 -2.84768 -2.66603 -0.56149 1.46656 -1.05678 1.07072 3.08152 3.11616 -1.03953 0.97127 1.08620 -3.06948 -1.05869 1.06182 -1.08896 -3.11326 -1.06401 3.06840 1.04410 -3.07778 1.05463 -0.96968 -1.40478 2.80770 0.76279 0.75770 -1.31301 2.92526 2.77154 0.70083 -1.34409 -1.94378 1.14505 0.16011 -3.03424 2.18976 -1.00459 -3.04108 0.16007 0.13123 -2.95080 -0.06042 3.11389 3.02496 -0.08392 -3.14136 0.04833 0.06020 -3.03330 -3.06252 0.05572 0.04831 -3.11663 -1.22962 2.91847 0.90267 2.91389 0.77879 -1.23701 0.85805 -1.27705 2.99034 -1.06303 3.04083 1.01405 1.05237 -1.12696 3.12945 3.07591 0.89659 -1.13019 -3.12734 0.00072 -0.03302 3.09504 0.01239 3.13090 -3.10487 0.01364 3.09021 -0.02855 -0.03794 3.12649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.005163 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.771724e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 20 12 15 34 11 14 18 22 23 6 11 12 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 13 14 17 19 16 35 36 18 37 38 20 41 39 40 21 42 21 43 44 45 46 47 48 49 1.8309 1.3979 1.4806 1.0209 1.3547 1.3848 1.4812 1.4766 1.4773 1.5246 1.4373 1.4267 1.5606 1.1089 1.1063 1.5469 1.1086 1.1087 1.5467 1.1108 1.1087 1.5563 1.1079 1.1078 1.5221 1.103 1.11 1.4556 1.4476 1.4335 1.4327 1.5454 1.1097 1.1034 1.5464 1.1067 1.1107 1.3917 1.0904 1.1209 1.1068 1.3961 1.094 1.4219 1.0936 1.1203 1.1044 1.1035 1.1047 1.1198 1.1048 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 12 15 11 18 18 22 6 6 11 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 11 11 32 3 3 5 2 2 5 12 12 14 3 3 13 2 2 2 16 16 35 15 15 15 18 18 37 13 13 20 4 4 4 16 16 39 14 14 21 1 1 17 19 19 20 4 4 4 44 44 45 4 4 4 47 47 48 2 2 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 34 34 14 22 23 23 11 12 12 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 5 10 10 5 13 13 14 17 17 13 19 19 16 35 36 35 36 36 18 37 38 37 38 38 20 41 41 16 39 40 39 40 40 21 42 42 17 21 21 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 127.7146 115.1603 113.4231 117.6108 113.3569 112.818 111.9553 118.6669 122.4011 118.8537 114.3338 109.2995 111.6469 108.1405 108.3233 104.5928 113.7517 108.7384 109.1666 108.1529 109.9678 106.8221 115.4383 108.349 108.8441 108.5258 108.9878 106.3146 114.638 110.1567 108.0899 108.8977 108.227 106.5019 114.0352 109.4532 108.8403 106.0873 110.7423 107.4567 124.0845 114.8777 120.9628 120.6225 121.3262 118.0267 117.6629 123.8552 118.3981 123.3055 117.2925 119.3765 110.8011 110.9828 109.4245 109.2632 107.6491 108.6343 112.6689 108.3205 110.3032 110.3254 109.0907 105.9129 119.7336 120.951 119.2582 112.5541 111.8896 107.5347 109.1706 108.6919 106.7767 121.4287 117.1756 121.3819 118.9413 118.3037 122.7506 118.1416 121.444 120.401 112.9944 109.4812 110.6025 108.0845 107.9555 107.5436 109.5453 113.5397 109.6961 107.8267 107.8282 108.2337 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 34 34 12 12 12 34 34 34 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 2 2 5 5 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 13 13 41 41 14 14 42 42 1 1 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 12 12 15 15 15 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 5 13 5 13 16 35 36 16 35 36 5 10 13 19 16 39 40 16 39 40 44 45 46 44 45 46 47 48 49 47 48 49 7 24 25 7 24 25 3 10 3 10 2 13 2 13 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 3 5 3 5 3 5 14 17 14 17 3 19 3 19 20 41 20 41 21 42 21 42 18 37 38 18 37 38 18 37 38 4 39 40 4 39 40 4 39 40 1 21 1 21 20 43 20 43 19 43 19 -145.1619 36.6793 11.5335 -166.6253 128.9068 -109.5146 10.3609 -28.1237 93.455 -146.6695 3.4979 -179.6324 -2.0109 176.1354 -73.7409 49.6313 166.579 157.6851 -78.9427 38.0051 -63.6638 175.8182 57.4872 65.3522 -55.1658 -173.4968 -174.9923 64.4105 -56.8179 55.7096 -64.8877 173.884 -67.9455 53.4145 168.6402 108.7975 -129.8424 -14.6168 177.5818 0.8937 0.7213 -175.9668 -1.242 176.9763 175.4953 -6.2865 82.0514 -157.3705 -41.1745 -39.9452 80.6329 -163.1711 -152.7621 -32.184 84.012 -60.5457 61.3551 176.5637 178.5478 -59.5514 55.6572 62.2418 -175.8574 -60.6488 60.8226 -62.4018 -178.3921 -60.9833 175.7924 59.802 -176.363 60.4126 -55.5777 -80.4912 160.8696 43.6968 43.4062 -75.233 167.5943 158.7991 40.1599 -77.0129 -111.3274 65.6494 9.2119 -173.8113 125.5119 -57.5113 -174.2769 9.1121 7.518 -169.093 -3.5051 178.3853 173.2957 -4.8139 -179.9423 2.8295 3.47 -173.7583 -175.47 3.1961 2.7522 -178.5817 -70.4662 167.2016 51.7053 166.9499 44.6177 -70.8786 49.1501 -73.1821 171.3216 -60.873 174.2521 58.1337 60.3238 -64.5512 179.3304 176.2745 51.3995 -64.7188 -179.1988 0.0253 -1.9234 177.3007 0.7307 179.4016 -177.8793 0.7916 177.0505 -1.6349 -2.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.67639999999983 AuxInfo=1/0/N:22,23,8,7,9,16,6,10,21,19,15,18,17,20,5,13,11,14,12,1,2,3,4/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:49ClNN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s9;s3s5s10;s2s5;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s15;s15;s16;s16;s18;s18;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314784 0.000000 5.884749 4.188955 0.000000 6.263684 3.518281 6.219499 0.000000 6.417822 2.437122 2.416709 4.870579 0.000000 7.667226 2.857848 3.802151 5.040022 1.503849 0.000000 8.600026 3.921944 4.430118 5.042666 2.529518 1.528822 0.000000 9.492835 5.202398 4.503131 6.372364 3.260938 2.563253 1.528151 0.000000 8.962045 5.436542 3.497664 6.703743 3.155375 3.172027 2.575907 1.528258 0.000000 8.139958 4.967225 2.424389 6.938262 2.530907 2.995912 3.169174 2.559388 1.527670 0.000000 6.676480 3.688144 1.359741 5.853113 1.392188 2.542515 3.165227 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3.241990 2.797365 2.787740 3.348684 4.528952 4.780022 5.233559 5.658954 5.773409 5.577993 6.170508 6.910811 7.118032 7.838234 6.460859 0.000000 7.891949 2.540962 4.644479 5.139210 2.189195 1.106299 2.178319 3.487169 4.248669 4.039249 3.473617 2.717722 4.152685 4.890977 3.810573 4.016000 5.166333 4.085353 6.307713 6.477694 6.999124 6.453122 5.462688 1.752595 0.000000 9.652675 4.386085 5.551004 5.404979 3.492981 2.185447 1.108595 2.165756 3.540999 4.193961 4.282985 4.387451 5.724593 6.147809 5.366411 5.086442 6.894445 4.441941 7.552937 8.124905 8.442967 6.726508 5.202390 2.639909 2.338187 0.000000 8.447641 3.709724 4.399258 4.142641 2.711732 2.191142 1.108739 2.189443 2.896297 3.593626 3.356780 3.446088 4.569140 4.896719 4.551230 4.466772 5.755950 3.581927 6.223209 6.877650 7.105169 5.566534 3.732060 3.077692 2.671013 1.780369 0.000000 10.353336 5.748886 5.055269 7.220530 3.814358 2.843374 2.169975 1.110831 2.172071 2.856479 3.800863 5.174422 6.226488 6.112791 7.006185 7.134838 7.607038 6.534620 7.415474 8.629011 8.578789 8.651982 6.761365 2.492820 3.651904 2.474307 3.092898 0.000000 10.546796 6.017402 5.408012 6.473049 4.321099 3.543022 2.174885 1.108714 2.176533 3.548893 4.311890 5.505467 6.500225 6.387749 7.023917 6.935132 7.848151 5.985780 7.632152 8.837976 8.771023 7.839635 5.727042 3.719024 4.297798 2.455180 2.515965 1.776269 0.000000 8.774886 5.390507 3.346443 5.900825 3.362562 3.583356 2.900012 2.191011 1.107894 2.183215 2.709339 4.419496 4.913439 4.398228 6.362603 6.730615 6.278858 5.872782 5.438787 6.996497 6.661619 7.316393 5.084174 3.940479 4.592872 3.877337 2.741774 3.095273 2.518801 0.000000 10.100320 6.582316 4.234514 7.549869 4.291114 4.175716 3.539781 2.164152 1.107837 2.174392 3.483013 5.594232 6.155338 5.519074 7.741553 8.111708 7.577661 7.337292 6.526034 8.281017 7.849667 8.984747 6.767738 4.063189 5.240569 4.322881 3.872039 2.477155 2.455336 1.775385 0.000000 8.413639 5.847459 2.410551 7.600619 3.439402 4.025655 4.257521 3.523879 2.186805 1.103000 2.112751 4.578100 4.727419 3.792442 7.083902 7.886229 6.091138 7.475437 4.642730 6.592384 6.007396 9.039674 7.111660 3.830807 5.097201 5.265228 4.561970 3.734172 4.329225 2.614254 2.381136 0.000000 8.803898 5.260261 3.200891 7.520097 2.875616 2.870648 3.325036 2.737827 2.184011 1.109988 2.178409 4.236218 4.854823 4.389390 6.658985 7.326648 6.241096 7.049192 5.542243 7.034967 6.773544 8.990739 7.223988 2.304400 3.880143 4.148451 4.012866 2.541400 3.758543 3.085822 2.612919 1.784163 0.000000 6.537709 1.020914 4.806107 4.149160 2.585507 2.517343 3.494294 4.914968 5.413618 5.069665 4.011741 2.051784 3.367075 4.533968 2.106189 2.551029 3.975475 3.137550 5.817322 5.362904 6.177120 5.302152 4.896341 3.327501 1.784533 3.732020 3.454470 5.294720 5.658379 5.465543 6.495339 6.007946 5.141125 0.000000 4.799643 2.144797 5.940417 3.975118 4.539131 5.070691 5.954990 7.338701 7.559131 7.087987 5.710686 3.245214 3.595552 5.038919 1.109703 2.179747 3.134682 3.511947 5.846040 4.322958 5.575116 4.529977 5.234770 5.884540 4.478530 6.261962 5.585669 7.862162 8.021196 7.344937 8.662848 7.822615 7.353580 2.698824 0.000000 4.593051 2.120400 5.024022 2.607462 3.977949 4.748056 5.319128 6.576717 6.609589 6.321000 4.938820 2.710347 2.860055 4.135164 1.103391 2.154010 2.649775 2.703583 4.915364 3.762260 4.782979 3.398622 3.694039 5.723525 4.475633 5.811756 4.684997 7.304467 7.153096 6.173311 7.695034 6.979720 6.834132 2.943951 1.797607 0.000000 6.606571 3.421601 7.278760 2.790600 5.631112 5.770847 6.098653 7.577599 8.073890 8.057628 6.869536 4.618983 5.246228 6.571634 2.165267 1.106726 5.042676 2.192090 7.457451 6.163682 7.299092 2.857165 4.230091 6.753081 5.098698 6.135595 5.500031 8.229853 7.966065 7.721340 9.159997 8.903439 8.405956 3.570095 2.395671 2.556042 0.000000 7.287733 2.692320 6.809217 3.460901 4.732570 4.499124 4.908734 6.450051 7.163409 7.141997 6.115155 4.013470 5.053621 6.355363 2.193866 1.110665 5.217121 2.179114 7.483524 6.535178 7.577963 4.083009 4.615949 5.384482 3.646264 4.781776 4.566243 6.940001 6.899798 7.028645 8.237052 8.099756 7.301510 2.340103 2.596791 3.080226 1.769874 0.000000 8.331845 4.066844 7.205395 2.165301 5.391992 5.116526 4.776059 6.150752 6.891889 7.351737 6.533781 4.946749 5.899783 6.928023 3.529859 2.187795 6.263747 1.120946 8.016834 7.442718 8.256355 2.695501 2.916130 6.151868 4.621230 4.608911 4.038081 6.893600 6.229555 6.496456 7.875802 8.275445 7.745406 3.879131 4.347662 3.761996 2.557133 2.454454 0.000000 7.456243 2.773881 5.464497 2.099266 3.643325 3.497946 3.264120 4.649525 5.239934 5.587672 4.747877 3.348867 4.399064 5.310537 2.790686 2.171083 5.051323 1.106827 6.501288 6.271560 6.927725 3.390411 2.530594 4.585396 3.214307 3.408077 2.487610 5.431825 4.918941 4.880485 6.274879 6.503688 6.016226 2.660489 3.840657 2.982935 3.094539 2.527547 1.788246 0.000000 2.885280 2.718407 4.674962 4.818374 4.212508 5.317591 6.354709 7.441937 7.209484 6.436650 4.923009 2.819059 2.202658 3.472881 2.463075 3.980330 1.090356 4.842084 3.922652 2.146829 3.444397 5.535355 5.735711 6.009137 5.129716 6.989912 5.995939 7.991551 8.245966 6.937616 8.247862 6.902561 6.831883 3.667658 2.215522 2.244019 4.312423 4.572276 5.891087 4.901848 0.000000 4.975230 5.905936 2.580927 7.291588 4.823687 6.298707 6.958922 7.030167 5.832043 4.844415 3.931044 4.646183 3.460641 2.163614 6.505671 7.797751 3.927636 7.754320 1.094010 3.425682 2.176383 8.359455 7.152768 6.612831 6.980964 8.033186 6.696326 7.590506 7.794916 5.454741 6.380542 4.415690 5.601652 6.694935 6.913250 5.919408 8.454750 8.437267 8.833967 7.267029 5.015952 0.000000 2.921191 6.296665 4.580642 7.497985 6.181380 7.699328 8.525711 8.953562 7.971594 7.001789 5.775948 5.419982 3.965594 3.465563 6.417422 7.829005 3.451112 8.107511 2.176697 2.188932 1.093609 8.221406 7.727479 8.162374 8.089960 9.505632 8.132499 9.560734 9.728445 7.522240 8.674800 6.775867 7.678193 7.256183 6.492347 5.714436 8.195323 8.586247 9.220296 7.945800 4.330748 2.536322 0.000000 8.315751 5.690196 8.304213 2.174330 7.082668 7.208718 6.824002 8.013793 8.439299 8.931007 7.989945 6.392865 6.870227 7.796842 4.693904 3.668801 6.901008 2.815237 8.547436 7.753084 8.537813 1.120314 2.801108 8.305856 6.885756 6.867692 5.863854 8.923309 7.987871 7.762373 9.374804 9.679994 9.549304 5.885367 5.356796 4.377094 3.352700 4.417074 2.574148 3.727221 6.562155 9.336897 9.312494 0.000000 7.049021 5.590361 7.615616 2.118364 6.887858 7.387199 7.168408 8.250657 8.349057 8.672929 7.594499 6.039986 6.134940 6.937415 4.529047 4.072575 5.989176 3.416458 7.435546 6.585394 7.283550 1.104362 2.660501 8.491435 7.225485 7.479072 6.148634 9.227750 8.338912 7.552397 9.283864 9.264960 9.420461 6.080145 5.146314 3.825246 3.777663 5.083491 3.737349 4.204527 5.786471 8.197071 7.935799 1.800789 0.000000 6.807081 4.821367 7.793115 2.131837 6.632943 6.984186 6.994581 8.302333 8.605435 8.782575 7.612657 5.642489 5.938760 7.037142 3.534162 2.811814 5.662795 2.723782 7.687274 6.477815 7.451570 1.103533 3.405851 8.064144 6.570335 7.158252 6.122906 9.151938 8.512220 7.991199 9.630922 9.503022 9.361242 5.199304 3.947710 3.171895 2.185177 3.743330 2.980380 3.765482 5.160383 8.595184 8.201932 1.798649 1.781042 0.000000 7.412924 5.284396 6.147151 2.120124 5.693128 6.203320 5.689660 6.456227 6.383808 6.922004 6.094079 5.262466 5.417548 5.826420 4.817502 4.594773 5.788962 3.412124 6.434555 6.404047 6.708298 2.666064 1.104725 7.263824 6.372732 6.174286 4.592086 7.522005 6.438932 5.467751 7.207386 7.434170 7.785822 5.733740 5.760195 4.080357 4.878004 5.511083 3.898919 3.562325 5.968490 6.982739 7.426415 3.119937 2.398911 3.653925 0.000000 8.671552 5.364952 6.809290 2.181274 5.780375 5.833981 5.030867 5.887753 6.226991 7.014759 6.394392 5.579447 6.165656 6.706209 5.018291 4.318261 6.716142 2.819955 7.587164 7.588620 7.997519 2.805310 1.119826 6.886963 5.877653 5.221269 3.959298 6.902935 5.685666 5.460023 7.034897 7.711685 7.729433 5.494975 6.030240 4.638730 4.694151 4.972799 2.839382 2.890883 6.753533 8.158605 8.833620 2.697249 3.111491 3.833415 1.797741 0.000000 7.463785 4.158831 5.008215 2.122097 4.172294 4.502636 3.905100 4.716729 4.785221 5.376198 4.655940 4.035073 4.543438 4.952366 4.144769 3.973559 5.284210 2.695882 5.888058 6.153684 6.435463 3.399784 1.104812 5.547555 4.750933 4.432416 2.808257 5.762537 4.773922 3.990422 5.680455 6.028441 6.158576 4.438428 5.227855 3.685710 4.634780 4.676322 3.306410 2.296703 5.513666 6.437803 7.320600 3.823042 3.648538 4.231643 1.785603 1.802454 0.000000 0.2474413 0.1838611 0.1245727 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= 278 278 278 279 280 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16658 LenP2D= 51539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.82D-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= 276 277 278 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1362.10180536242 -1362.22707707887 -0.125271716444 -1362.52680735205 -0.299730273180 -1362.51709279034 0.009714561705 -1362.55172171592 -0.034628925577 -1362.55737199137 -0.005650275452 -1362.55763337163 -0.000261380261 -1362.55768601320 -0.000052641574 -1362.55768838456 -0.000002371361 -1362.55777730402 -0.000088919459 -1362.55777769475 -0.000000390723 -1362.55777764282 0.000000051929 -1362.55777798406 -0.000000341240 -1362.55777799222 -0.000000008167 -1362.55777799360 -0.000000001374 -1362.55777799374 -0.000000000141 -1362.55777799377 -0.000000000026 -1362.55777799377 -0.000000000001 -1362.55777799 18 1.358421983327e+03 -7.445887703908e+03 2.597503063769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62368943e-02 -1.96977653e+00 -6.78751246e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047613815 0.004937706 -0.005456036 -0.020262096 0.027401439 0.017682644 -0.038049383 0.003358619 0.006657762 -0.000377959 0.004855039 0.006231547 0.010039833 -0.016285405 -0.016419069 -0.003274648 0.003690217 -0.000286095 -0.009315953 -0.006544452 -0.001683743 0.000454846 -0.004466095 0.008261237 -0.009539265 -0.004280728 -0.002728390 0.002325811 0.009065172 0.005712078 -0.009311747 0.029426336 0.011921385 0.008072183 -0.041732139 -0.026480266 0.021268650 -0.009754529 -0.003204464 0.000029935 -0.004485276 0.004103817 0.021113460 -0.045238577 -0.005434801 -0.007395500 -0.016380072 -0.013809183 0.026839354 0.041486736 -0.006225506 -0.000937931 0.009850563 -0.008553905 0.016499019 0.028407758 0.012271385 -0.040800643 -0.012291670 0.002334742 -0.013447076 0.020262698 0.016789855 0.003259548 0.010290745 0.009790535 -0.006159015 0.008410997 0.004904073 -0.008771184 0.000466084 -0.003358395 0.009079048 -0.001497106 -0.003329655 -0.000500199 -0.007512606 -0.002238052 0.005249827 0.000665570 0.004348669 -0.004104844 0.001370815 -0.006628573 -0.004274046 -0.005683148 0.004104014 0.004560343 0.001130231 0.004500765 -0.005998888 0.002000929 0.003704650 0.003554694 0.005239260 0.000389807 -0.005551792 -0.003990343 -0.006959715 -0.002981984 -0.005689649 -0.002403340 0.011741553 0.010251887 0.001000800 -0.005932024 0.010284118 -0.000469401 0.005810198 0.001244937 0.001538196 -0.000973446 -0.005363317 -0.008023814 0.005372938 -0.014781669 -0.002715711 -0.006403198 0.002019351 0.001749789 -0.003342822 -0.012854063 -0.004218319 -0.004936527 0.001053234 0.000883398 0.003231082 0.004358924 0.002157806 0.006666818 -0.013241147 -0.003062482 -0.001492957 0.000284149 0.005815290 0.002474162 0.002977924 -0.005715866 0.002444003 0.001780744 0.005284552 0.002073150 -0.014988344 0.000737538 -0.005639143 0.000488151 -0.003471551 0.047613815 0.012517226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.61128082758 -1362.61129536727 -0.000014539685 -1362.61129531977 0.000000047502 -1362.61129545295 -0.000000133180 -1362.61129545923 -0.000000006280 -1362.61129546295 -0.000000003720 -1362.61129546327 -0.000000000320 -1362.61129546330 -0.000000000032 -1362.61129546325 0.000000000054 -1362.61129546 9 1.356606601706e+03 -7.364627029534e+03 2.557846041577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693294 -14.017372 -13.994678 -13.972605 -9.957773 -9.957518 -9.933518 -9.931135 -9.930294 -9.926868 -9.920122 -9.914561 -9.913201 -9.911853 -9.911419 -9.909436 -9.909328 -9.908301 -9.902964 -9.901070 -9.894660 -9.891318 -9.887025 -9.172326 -6.997968 -6.984390 -6.984136 -0.866280 -0.845636 -0.838869 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57.394779 57.396471 57.393850 57.396704 57.390673 57.386236 80.072260 80.071295 80.068146 561.938296 1.356606601706D+03 PT6394.800S Wed May 3 07:51:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.018180 -0.403778 -0.019074 -0.062172 0.248682 -0.551673 -0.401478 -0.398581 -0.405326 -0.521030 -0.048781 0.220580 0.228464 -0.077369 -0.386120 -0.543826 -0.044698 -0.347448 -0.342268 -0.414527 -0.230000 -0.646773 -0.626273 0.217134 0.178633 0.201582 0.216671 0.193510 0.208033 0.220636 0.207632 0.245502 0.201651 0.278241 0.208064 0.284451 0.230129 0.200897 0.194641 0.216000 0.261651 0.264975 0.251539 0.194440 0.229846 0.235368 0.231108 0.190656 0.228660 0.00000 -9.95752 -9.93352 -9.93113 -9.93029 -9.92687 -9.92012 -9.91456 -9.91320 -9.91185 -9.91142 -9.90944 -9.90933 -9.90830 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22403 0.97455 1.01035 1.08564 0.93098 1.78389 1.80166 1.80209 0.22892 0.22767 0.22778 0.68164 0.90648 0.91034 0.61772 0.95330 0.96958 1.15909 0.83122 0.81054 0.75548 0.96770 1.05290 1.09591 0.12858 0.27870 0.32730 1.15975 0.83026 0.88359 0.77263 0.97192 0.98934 0.96745 0.00721 0.19006 0.27509 1.15938 0.83098 0.83110 0.72472 0.90751 1.20992 0.89521 0.05715 0.40917 0.07209 1.17429 0.81384 0.74008 0.44576 0.89390 0.87195 0.84384 -0.12413 0.02580 0.12825 1.17425 0.81414 0.71740 0.71115 0.91009 0.87695 0.88634 0.17352 0.12946 0.15859 1.17432 0.81420 0.72545 0.62889 0.88211 0.87748 0.88522 0.10319 0.15445 0.13167 1.17432 0.81425 0.72506 0.62269 0.86910 0.88503 0.89410 0.13614 0.12753 0.14545 1.17431 0.81425 0.72518 0.62639 0.92051 0.84781 0.88107 0.18409 0.04938 0.16878 1.17426 0.81414 0.72278 0.66941 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0.19309 0.22475 1.17431 0.81433 0.73484 0.68343 0.88402 0.93325 0.85390 0.17653 0.21009 0.14410 0.51070 0.27260 0.52157 0.30102 0.51541 0.28413 0.51360 0.28570 0.51346 0.29810 0.51461 0.28007 0.51323 0.27305 0.51504 0.28014 0.51130 0.24833 0.51156 0.29529 0.50252 0.22814 0.51664 0.27624 0.50796 0.21435 0.51338 0.26863 0.51222 0.28828 0.51150 0.29548 0.51667 0.26831 0.51578 0.20924 0.51191 0.22199 0.51190 0.23267 0.50832 0.30261 0.51284 0.25864 0.51545 0.26019 0.51283 0.26161 0.50910 0.30292 0.51331 0.25744 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 Cl N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.080446 -0.407414 -0.047287 -0.097251 0.186425 -0.551905 -0.377000 -0.393675 -0.391772 -0.510077 -0.030065 0.234030 0.263755 -0.102843 -0.361484 -0.483185 -0.234586 -0.331513 -0.327202 -0.191295 -0.241717 -0.616708 -0.608804 0.216694 0.177412 0.200465 0.200702 0.188436 0.205318 0.213718 0.204818 0.240371 0.193154 0.269347 0.207121 0.277694 0.217990 0.199502 0.193017 0.215019 0.274985 0.266094 0.255428 0.189068 0.228519 0.224357 0.225559 0.187980 0.229251 0.00000 -3.87587151e-01 -2.28447286e+00 -4.60092765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9851 -5.8066 -1.1694 6.0045 -146.0869 -144.1832 -141.8593 -5.3039 2.4508 4.4903 -2.0438 -0.1401 2.1839 -5.3039 2.4508 4.4903 -138.0963 -48.6859 5.1982 -23.4916 -58.8435 -4.1121 -25.3679 -22.0527 21.6512 7.5910 -5793.5523 -5150.8244 -1177.2897 -509.9209 4.2794 -394.7811 103.9459 28.0020 9.7865 -1914.3119 -1140.1737 -1026.3636 1.4728 53.1637 -124.1656 0 -1362.6112955 4.254E-9 2.181E-5 -1.5194977,-0.1041466,1.6236443,-3.9433054,1.8221149,3.3384573 C01 [X(C19H26Cl1N3)] -0.3875872 -2.2844729 -0.4600928 @ 0.000010629 0.000006615 -0.000003584 -0.000018443 -0.000097356 0.000061623 0.000014023 0.000035095 0.000020900 0.000018652 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-0.000005709 0.000001183 0.000001356 -0.000003272 -0.000002644 -0.000003836 -0.000006857 0.000005825 0.000000384 -0.000012609 -0.000015226 -0.000008461 0.000012941 0.000003458 0.000017654 0.000010613 -0.000015897 0.000016165 -0.000006284 -0.000014128 -0.000001445 -0.000009516 -0.000025298 -0.000017570 0.000005099 0.000010647 -0.000002868 -0.000005177 0.000001180 -0.000001962 0.000019016 -0.000002558 -0.000000640 -0.000002230 -0.000005898 0.000002448 -0.000002363 0.000002231 -0.000003635 -0.000000207 0.000004475 0.000003857 0.000006043 0.000003525 0.000001472 0.000005315 0.000002018 -0.000005776 -0.000001939 0.000003449 0.000000711 0.000001579 0.000004885 0.000002143 0.000000476 0.000000485 0.000005447 305.67639999999983 AuxInfo=1/0/N:22,23,8,7,9,16,6,10,21,19,15,18,17,20,5,13,11,14,12,1,2,3,4/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:49ClNN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s9;s3s5s10;s2s5;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s15;s15;s16;s16;s18;s18;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000029300 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H26ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.67639999999983 0 1 AuxInfo=1/0/N:22,23,8,7,9,16,6,10,21,19,15,18,17,20,5,13,11,14,12,1,2,3,4/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:49ClNN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s9;s3s5s10;s2s5;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s15;s15;s16;s16;s18;s18;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12957.inp" -scrdir="/scratch/" chk=000029300-Freq.chk nprocshared=8 mem=31GB #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 000029300 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000437 0.000085 0.083827 0.024707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.645289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.5631088409 290 668 290 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.67639999999983 AuxInfo=1/0/N:22,23,8,7,9,16,6,10,21,19,15,18,17,20,5,13,11,14,12,1,2,3,4/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:49ClNN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s9;s3s5s10;s2s5;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s15;s15;s16;s16;s18;s18;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563216 0.000000 6.022200 4.283773 0.000000 6.815307 3.801676 6.140624 0.000000 6.570423 2.453859 2.466423 4.987735 0.000000 7.902796 2.957034 3.823537 5.318135 1.524573 0.000000 8.885471 3.934930 4.475202 5.111442 2.592436 1.560642 0.000000 9.755297 5.253706 4.541783 6.299599 3.361139 2.602555 1.546917 0.000000 9.181375 5.482427 3.497378 6.553644 3.236966 3.177094 2.615437 1.546663 0.000000 8.279780 5.025513 2.426263 6.875191 2.575529 2.951946 3.194524 2.611749 1.556314 0.000000 6.804952 3.751425 1.354701 5.850131 1.437257 2.548008 3.229367 3.349821 2.582330 1.522067 0.000000 5.332012 1.397880 2.887815 4.292634 1.426728 2.586688 3.629672 4.644609 4.523380 3.870419 2.465840 0.000000 4.127639 2.487728 2.492955 4.764495 2.471062 3.896470 4.859259 5.649880 5.167843 4.328922 2.807880 1.455640 0.000000 4.643996 3.776873 1.384793 5.655386 2.803175 4.324389 5.136275 5.539216 4.684179 3.708629 2.343451 2.484184 1.447631 0.000000 5.164740 1.480558 5.304295 3.057906 3.797698 4.306059 5.018499 6.399406 6.634987 6.312882 4.985643 2.584228 3.154026 4.540866 0.000000 6.553244 2.491076 6.387312 2.518447 4.592586 4.667757 5.015710 6.502583 7.022766 7.006614 5.868544 3.692825 4.517997 5.810951 1.545414 0.000000 2.784776 2.987045 3.765583 4.988434 3.808074 5.123133 6.119483 7.027361 6.589974 5.749890 4.231302 2.549301 1.433541 2.474798 3.073912 4.579642 0.000000 7.284261 3.121706 6.213447 1.481209 4.518232 4.497499 4.366185 5.753321 6.301326 6.598559 5.640970 3.933252 4.802761 5.850107 2.573304 1.546432 5.160074 0.000000 4.095255 4.969407 2.406191 6.498186 4.235170 5.755327 6.524979 6.830526 5.816025 4.828295 3.638493 3.798223 2.486584 1.432706 5.490435 6.834809 2.834214 6.914588 0.000000 1.830905 4.374032 4.194462 5.930438 4.906366 6.325580 7.274919 8.029107 7.380461 6.467136 5.007257 3.802057 2.443501 2.814002 4.354689 5.822442 1.391666 6.334027 2.417286 0.000000 2.800456 5.227547 3.697591 6.630864 5.114937 6.627029 7.479932 7.974746 7.078031 6.113714 4.805778 4.326461 2.872276 2.467324 5.434823 6.856942 2.469688 7.137576 1.396098 1.421857 0.000000 7.204342 4.945207 7.476897 1.476554 6.406299 6.733285 6.530672 7.732973 8.008143 8.340484 7.278860 5.583099 5.913639 6.857095 3.874926 3.141232 5.852792 2.471511 7.538858 6.656479 7.459873 0.000000 7.574770 4.593951 5.945400 1.477329 5.074440 5.380673 4.822465 5.733871 5.882805 6.461281 5.663761 4.717662 5.155752 5.711661 4.219489 3.807905 5.650344 2.464487 6.538701 6.480474 6.894423 2.448237 0.000000 8.509205 3.809785 4.099494 6.426373 2.161328 1.108853 2.177785 2.687558 3.241990 2.797365 2.787739 3.348685 4.528952 4.780022 5.233559 5.658955 5.773410 5.577994 6.170507 6.910810 7.118033 7.838234 6.460859 0.000000 7.891949 2.540962 4.644479 5.139210 2.189194 1.106299 2.178319 3.487169 4.248669 4.039249 3.473617 2.717723 4.152685 4.890977 3.810573 4.016000 5.166334 4.085353 6.307712 6.477693 6.999125 6.453122 5.462687 1.752595 0.000000 9.652675 4.386086 5.551003 5.404979 3.492981 2.185447 1.108595 2.165756 3.540999 4.193960 4.282984 4.387452 5.724593 6.147809 5.366411 5.086443 6.894445 4.441942 7.552937 8.124904 8.442968 6.726508 5.202389 2.639910 2.338187 0.000000 8.447640 3.709724 4.399257 4.142641 2.711732 2.191142 1.108739 2.189442 2.896296 3.593626 3.356780 3.446089 4.569139 4.896718 4.551230 4.466772 5.755950 3.581927 6.223208 6.877649 7.105169 5.566534 3.732059 3.077692 2.671012 1.780369 0.000000 10.353336 5.748886 5.055269 7.220530 3.814358 2.843374 2.169975 1.110831 2.172071 2.856479 3.800863 5.174422 6.226488 6.112791 7.006185 7.134838 7.607038 6.534620 7.415474 8.629010 8.578790 8.651982 6.761365 2.492820 3.651903 2.474306 3.092898 0.000000 10.546796 6.017402 5.408012 6.473048 4.321098 3.543022 2.174885 1.108714 2.176533 3.548892 4.311890 5.505467 6.500224 6.387749 7.023916 6.935132 7.848151 5.985780 7.632151 8.837975 8.771023 7.839635 5.727041 3.719024 4.297797 2.455179 2.515965 1.776269 0.000000 8.774886 5.390507 3.346443 5.900825 3.362562 3.583357 2.900012 2.191010 1.107893 2.183215 2.709340 4.419497 4.913439 4.398228 6.362604 6.730616 6.278858 5.872782 5.438786 6.996497 6.661619 7.316394 5.084174 3.940479 4.592872 3.877337 2.741774 3.095274 2.518801 0.000000 10.100320 6.582316 4.234515 7.549869 4.291114 4.175716 3.539781 2.164152 1.107837 2.174392 3.483014 5.594233 6.155338 5.519074 7.741554 8.111708 7.577662 7.337292 6.526034 8.281017 7.849667 8.984747 6.767737 4.063189 5.240568 4.322881 3.872038 2.477155 2.455336 1.775385 0.000000 8.413639 5.847458 2.410551 7.600619 3.439402 4.025655 4.257521 3.523880 2.186806 1.103001 2.112751 4.578100 4.727419 3.792441 7.083903 7.886230 6.091138 7.475437 4.642730 6.592384 6.007396 9.039675 7.111660 3.830807 5.097200 5.265228 4.561970 3.734172 4.329225 2.614255 2.381137 0.000000 8.803898 5.260261 3.200891 7.520098 2.875616 2.870649 3.325036 2.737827 2.184012 1.109988 2.178410 4.236219 4.854823 4.389390 6.658985 7.326648 6.241097 7.049193 5.542242 7.034966 6.773545 8.990740 7.223988 2.304400 3.880143 4.148451 4.012866 2.541400 3.758543 3.085822 2.612919 1.784163 0.000000 6.537708 1.020914 4.806106 4.149160 2.585506 2.517343 3.494294 4.914968 5.413618 5.069664 4.011740 2.051784 3.367074 4.533968 2.106189 2.551030 3.975475 3.137550 5.817321 5.362903 6.177120 5.302152 4.896341 3.327501 1.784533 3.732021 3.454470 5.294719 5.658379 5.465543 6.495339 6.007945 5.141125 0.000000 4.799643 2.144797 5.940417 3.975118 4.539130 5.070690 5.954990 7.338700 7.559131 7.087987 5.710685 3.245213 3.595552 5.038919 1.109703 2.179746 3.134682 3.511946 5.846040 4.322957 5.575116 4.529976 5.234769 5.884541 4.478530 6.261962 5.585669 7.862161 8.021195 7.344936 8.662848 7.822615 7.353581 2.698824 0.000000 4.593051 2.120400 5.024021 2.607462 3.977949 4.748056 5.319128 6.576717 6.609589 6.321000 4.938819 2.710347 2.860055 4.135164 1.103391 2.154011 2.649775 2.703584 4.915363 3.762259 4.782979 3.398622 3.694039 5.723526 4.475633 5.811757 4.684997 7.304467 7.153096 6.173311 7.695035 6.979721 6.834133 2.943951 1.797607 0.000000 6.606570 3.421601 7.278760 2.790600 5.631112 5.770847 6.098652 7.577599 8.073890 8.057627 6.869535 4.618983 5.246227 6.571634 2.165267 1.106726 5.042676 2.192090 7.457451 6.163682 7.299092 2.857164 4.230090 6.753081 5.098698 6.135596 5.500031 8.229853 7.966065 7.721340 9.159997 8.903439 8.405957 3.570095 2.395671 2.556042 0.000000 7.287733 2.692321 6.809217 3.460901 4.732570 4.499124 4.908735 6.450051 7.163410 7.141998 6.115155 4.013470 5.053622 6.355363 2.193867 1.110665 5.217122 2.179114 7.483525 6.535178 7.577964 4.083009 4.615949 5.384483 3.646264 4.781777 4.566244 6.940001 6.899798 7.028646 8.237052 8.099756 7.301511 2.340104 2.596791 3.080227 1.769874 0.000000 8.331845 4.066844 7.205394 2.165301 5.391992 5.116526 4.776058 6.150752 6.891889 7.351736 6.533780 4.946749 5.899782 6.928023 3.529859 2.187796 6.263748 1.120947 8.016834 7.442718 8.256355 2.695501 2.916129 6.151869 4.621230 4.608911 4.038081 6.893600 6.229555 6.496456 7.875802 8.275445 7.745407 3.879131 4.347662 3.761997 2.557133 2.454454 0.000000 7.456243 2.773882 5.464497 2.099266 3.643325 3.497946 3.264119 4.649525 5.239934 5.587672 4.747877 3.348868 4.399064 5.310537 2.790686 2.171083 5.051324 1.106827 6.501288 6.271560 6.927725 3.390410 2.530594 4.585397 3.214307 3.408078 2.487610 5.431826 4.918941 4.880486 6.274879 6.503688 6.016227 2.660490 3.840657 2.982936 3.094539 2.527547 1.788246 0.000000 2.885280 2.718406 4.674962 4.818374 4.212508 5.317590 6.354709 7.441937 7.209484 6.436649 4.923008 2.819059 2.202659 3.472881 2.463075 3.980330 1.090356 4.842084 3.922653 2.146828 3.444398 5.535355 5.735711 6.009137 5.129716 6.989912 5.995939 7.991551 8.245965 6.937616 8.247862 6.902561 6.831883 3.667658 2.215522 2.244018 4.312423 4.572276 5.891087 4.901849 0.000000 4.975230 5.905936 2.580927 7.291588 4.823688 6.298707 6.958922 7.030167 5.832043 4.844414 3.931044 4.646183 3.460641 2.163614 6.505671 7.797751 3.927636 7.754320 1.094010 3.425682 2.176383 8.359455 7.152767 6.612831 6.980964 8.033186 6.696326 7.590507 7.794916 5.454740 6.380543 4.415690 5.601652 6.694935 6.913250 5.919408 8.454750 8.437268 8.833967 7.267029 5.015952 0.000000 2.921191 6.296664 4.580642 7.497985 6.181380 7.699328 8.525711 8.953562 7.971594 7.001788 5.775948 5.419982 3.965594 3.465563 6.417422 7.829005 3.451112 8.107511 2.176697 2.188932 1.093609 8.221406 7.727479 8.162375 8.089960 9.505632 8.132499 9.560734 9.728445 7.522240 8.674801 6.775867 7.678194 7.256183 6.492347 5.714436 8.195323 8.586248 9.220296 7.945800 4.330748 2.536322 0.000000 8.315750 5.690196 8.304212 2.174330 7.082668 7.208717 6.824001 8.013792 8.439298 8.931006 7.989944 6.392864 6.870226 7.796841 4.693904 3.668802 6.901008 2.815237 8.547436 7.753083 8.537813 1.120313 2.801108 8.305856 6.885755 6.867692 5.863853 8.923309 7.987870 7.762372 9.374803 9.679994 9.549305 5.885367 5.356795 4.377094 3.352699 4.417074 2.574148 3.727220 6.562155 9.336896 9.312493 0.000000 7.049020 5.590362 7.615617 2.118364 6.887858 7.387199 7.168408 8.250657 8.349057 8.672929 7.594499 6.039986 6.134940 6.937416 4.529047 4.072576 5.989177 3.416458 7.435546 6.585394 7.283550 1.104362 2.660502 8.491436 7.225485 7.479073 6.148635 9.227750 8.338912 7.552397 9.283864 9.264961 9.420462 6.080145 5.146314 3.825246 3.777663 5.083491 3.737350 4.204528 5.786472 8.197072 7.935800 1.800788 0.000000 6.807080 4.821368 7.793114 2.131837 6.632943 6.984186 6.994581 8.302333 8.605434 8.782574 7.612656 5.642488 5.938759 7.037142 3.534162 2.811814 5.662795 2.723782 7.687274 6.477815 7.451570 1.103532 3.405851 8.064144 6.570335 7.158252 6.122906 9.151938 8.512220 7.991199 9.630922 9.503022 9.361242 5.199304 3.947709 3.171894 2.185177 3.743330 2.980380 3.765482 5.160383 8.595184 8.201931 1.798649 1.781041 0.000000 7.412924 5.284397 6.147151 2.120124 5.693128 6.203320 5.689660 6.456226 6.383808 6.922003 6.094079 5.262466 5.417548 5.826420 4.817502 4.594774 5.788962 3.412124 6.434555 6.404047 6.708299 2.666065 1.104725 7.263824 6.372731 6.174286 4.592086 7.522005 6.438932 5.467751 7.207386 7.434170 7.785822 5.733740 5.760195 4.080357 4.878003 5.511083 3.898919 3.562325 5.968490 6.982739 7.426415 3.119936 2.398912 3.653925 0.000000 8.671552 5.364953 6.809291 2.181273 5.780375 5.833981 5.030867 5.887753 6.226991 7.014759 6.394392 5.579447 6.165656 6.706209 5.018291 4.318262 6.716142 2.819954 7.587163 7.588619 7.997520 2.805310 1.119826 6.886964 5.877653 5.221269 3.959298 6.902935 5.685666 5.460024 7.034897 7.711686 7.729434 5.494976 6.030239 4.638730 4.694150 4.972799 2.839381 2.890883 6.753534 8.158606 8.833621 2.697248 3.111491 3.833414 1.797741 0.000000 7.463785 4.158832 5.008214 2.122097 4.172294 4.502636 3.905099 4.716728 4.785221 5.376198 4.655940 4.035074 4.543438 4.952366 4.144770 3.973560 5.284210 2.695882 5.888057 6.153684 6.435464 3.399784 1.104812 5.547555 4.750933 4.432416 2.808257 5.762537 4.773922 3.990421 5.680455 6.028441 6.158577 4.438429 5.227855 3.685711 4.634780 4.676323 3.306411 2.296703 5.513667 6.437803 7.320600 3.823042 3.648538 4.231643 1.785603 1.802455 0.000000 C19H26ClN3 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 0 305.67639999999983 AuxInfo=1/0/N:22,23,8,7,9,16,6,10,21,19,15,18,17,20,5,13,11,14,12,1,2,3,4/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:49ClNN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s9;s3s5s10;s2s5;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s15;s15;s16;s16;s18;s18;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474413 0.1838611 0.1245727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16658 LenP2D= 51539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.82D-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= 276 277 277 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1362.20908527593 -1362.31493201825 -0.105846742324 -1362.57043627735 -0.255504259097 -1362.54418429498 0.026251982364 -1362.60615678421 -0.061972489231 -1362.61082254892 -0.004665764702 -1362.61102508534 -0.000202536426 -1362.61110023077 -0.000075145427 -1362.61110673050 -0.000006499729 -1362.61131274647 -0.000206015977 -1362.61131310705 -0.000000360581 -1362.61131317350 -0.000000066447 -1362.61131353621 -0.000000362709 -1362.61131354736 -0.000000011150 -1362.61131355032 -0.000000002961 -1362.61131355056 -0.000000000242 -1362.61131355057 -0.000000000004 -1362.61131355055 0.000000000015 -1362.61131355 18 1.356606339442e+03 -7.364626775361e+03 2.557846013527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 4160749568 MDV= 3270243967 LenX= 3270243967 LenY= 3270159426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565359. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.53D+02 1.36D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.43D+02 2.23D+00. 147 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 7.26D-01 1.13D-01. 147 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 6.88D-04 2.48D-03. 78 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.14D-07 1.94D-05. 6 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 8.10D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.58D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 674 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.593 -10.876 234.582 -11.088 -37.153 178.910 579.680 -38.785 421.040 -34.538 -117.966 338.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4758.200S Wed May 3 08:01:24 2017 -100.69329 -14.01738 -13.99468 -13.97261 -9.95776 -9.95752 -9.93351 -9.93113 -9.93029 -9.92688 -9.92012 -9.91457 -9.91321 -9.91185 -9.91142 -9.90944 -9.90933 -9.90829 -9.90296 -9.90108 -9.89467 -9.89132 -9.88703 -9.17232 -6.99797 -6.98439 -6.98413 -0.86628 -0.84564 -0.83887 -0.79616 -0.75236 -0.74225 -0.72360 -0.69598 -0.69013 -0.67963 -0.65599 -0.64029 -0.62969 -0.61299 -0.58292 -0.57016 -0.55663 -0.54282 -0.52666 -0.51759 -0.50577 -0.47494 -0.47209 -0.44959 -0.43502 -0.43177 -0.42324 -0.41604 -0.41079 -0.40650 -0.40005 -0.39190 -0.38682 -0.38587 -0.37929 -0.37325 -0.36443 -0.35961 -0.35213 -0.34624 -0.34459 -0.34106 -0.33112 -0.32868 -0.32568 -0.32161 -0.31745 -0.31056 -0.30985 -0.30306 -0.29398 -0.28692 -0.28241 -0.28123 -0.27148 -0.26039 -0.25650 -0.22444 -0.20647 -0.18969 -0.17154 -0.16570 -0.06705 -0.04109 -0.00775 -0.00668 0.03787 0.04265 0.06098 0.07715 0.08493 0.08739 0.09500 0.09892 0.10321 0.10843 0.11041 0.11503 0.11773 0.12767 0.12894 0.13419 0.13663 0.13889 0.14024 0.15200 0.15461 0.15772 0.16206 0.16520 0.16834 0.17039 0.17699 0.17953 0.18339 0.18986 0.19123 0.19646 0.20302 0.20570 0.20972 0.21124 0.22042 0.22302 0.23149 0.23404 0.23512 0.24349 0.24640 0.25276 0.25834 0.26838 0.27291 0.27877 0.28423 0.28953 0.29248 0.29756 0.30171 0.30313 0.31113 0.31486 0.32225 0.32616 0.33479 0.33909 0.34340 0.34634 0.35227 0.35526 0.35793 0.36855 0.36882 0.37146 0.37511 0.38224 0.38444 0.38863 0.38977 0.39590 0.40567 0.40891 0.41270 0.41544 0.42001 0.42531 0.43254 0.44277 0.44681 0.44798 0.46150 0.46959 0.47649 0.47981 0.49714 0.50503 0.51072 0.52089 0.52992 0.53000 0.54985 0.56627 0.57033 0.58786 0.59665 0.60986 0.61547 0.62664 0.63679 0.64409 0.64972 0.65720 0.67678 0.69742 0.70037 0.71091 0.72214 0.72591 0.74124 0.76364 0.78299 0.79577 0.82001 0.83266 0.83964 0.86343 0.88496 0.89963 0.90998 0.92144 0.93228 0.94026 0.94381 0.95450 0.96996 0.97512 0.97595 0.98490 1.00465 1.01601 1.02325 1.03999 1.04283 1.04700 1.07143 1.07546 1.08511 1.10989 1.11341 1.12183 1.12369 1.13425 1.14384 1.14491 1.16051 1.17577 1.18363 1.19121 1.19843 1.20909 1.22311 1.23882 1.25728 1.26355 1.29109 1.30791 1.32968 1.34691 1.39012 1.40144 1.41415 1.45857 1.47868 1.48861 1.53240 1.55736 5.88521 5.91833 5.92205 8.83189 22.30772 22.47478 22.49588 22.52171 22.54144 22.57284 22.59169 22.59837 22.61518 22.62346 22.64245 22.65679 22.66536 22.68591 22.69472 22.70439 22.71971 22.78944 22.80502 31.51457 31.54172 31.59359 217.73545 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 Cl N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.080496 -0.407659 -0.047347 -0.097169 0.186428 -0.552018 -0.377148 -0.393835 -0.391395 -0.510535 -0.030051 0.234442 0.263462 -0.102593 -0.361299 -0.483236 -0.234645 -0.331631 -0.327305 -0.191138 -0.241753 -0.616784 -0.608819 0.216763 0.177423 0.200518 0.200747 0.188493 0.205338 0.213638 0.204821 0.240405 0.193255 0.269372 0.207081 0.277656 0.217999 0.199526 0.193016 0.215048 0.275049 0.266138 0.255444 0.189081 0.228537 0.224382 0.225554 0.187985 0.229255 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 Cl N N N C C C C C C C C C C C C C C C C C C C -0.080496 -0.138288 -0.047347 -0.097169 0.186428 -0.157832 0.024117 -0.000003 0.027064 -0.076874 -0.030051 0.234442 0.263462 -0.102593 0.123437 -0.065711 0.040404 0.076433 -0.061167 -0.191138 0.013691 0.025217 0.033975 0.00000 1.59265939e+00 1.68164649e+00 -4.67693059e-01 3.23593059e+02 -1.08762859e+01 2.34581877e+02 -1.10884624e+01 -3.71527069e+01 1.78910002e+02 0.0015 0.0022 0.0023 2.4737 6.0714 8.7556 16.5544 24.2705 30.1907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0198 23.6747 30.1739 41.4144 56.5355 69.6237 91.0348 104.6311 136.0908 161.9979 176.4466 194.6810 205.9847 222.3715 227.3064 236.7975 258.8678 288.9618 308.4359 309.5683 339.6940 350.1768 360.1248 364.8566 390.9333 400.9149 407.1470 414.9035 443.2829 469.7867 495.3203 506.3115 513.2789 529.7089 560.3145 565.9287 617.7509 654.3526 662.7539 698.0717 715.2654 739.0925 758.1577 781.9988 828.8897 830.7307 833.7112 839.6181 855.4707 873.6703 875.8020 886.1482 903.5019 950.8282 954.6354 961.0119 967.3063 1005.2603 1036.2442 1037.7753 1046.7699 1068.9985 1072.2548 1078.6578 1081.3903 1091.6145 1100.8419 1107.8712 1120.9142 1133.5403 1138.1875 1161.4096 1177.9652 1203.8678 1207.1541 1213.1419 1239.3722 1252.2953 1265.1575 1267.4262 1269.1648 1275.7510 1298.4604 1309.9625 1323.1021 1324.0331 1335.9273 1347.8709 1354.2230 1354.4485 1356.2938 1372.0320 1381.2945 1390.3625 1409.2309 1418.0497 1437.4173 1440.0292 1450.5356 1457.0976 1459.6143 1462.0238 1463.6242 1466.0126 1469.4933 1472.3529 1475.6573 1478.1523 1482.6256 1484.9604 1498.7108 1504.9858 1545.4175 1569.8239 1608.0248 2842.6141 2849.3235 2866.0306 2955.4200 2956.0471 2964.7131 2971.7888 2974.9245 2975.5188 2977.5495 3013.3201 3018.3950 3019.5836 3020.0641 3026.0785 3029.1970 3039.0373 3042.6633 3064.8408 3071.0005 3077.2104 3084.5843 3155.2362 3176.7655 3196.2269 3533.2723 4.0312 4.1172 2.7794 5.5356 3.5421 3.1906 3.8969 4.4024 5.3078 2.9403 2.3477 3.6279 2.2321 1.4472 1.5489 2.2736 2.8338 3.1144 2.4865 4.1643 3.4436 2.8129 3.0689 2.3909 2.3538 3.6510 2.7989 2.0244 3.3872 2.6788 1.8140 2.2596 2.1689 3.5540 3.5653 3.7589 3.4907 6.5178 5.7833 5.7422 3.5546 2.4593 2.9271 2.6911 1.8846 1.8335 1.8504 2.6715 2.6614 1.6282 2.1417 2.4965 3.0008 1.8627 2.0351 2.2445 1.3326 2.0933 1.5231 2.2911 2.3075 1.9645 2.1473 1.8051 1.6399 1.6939 2.2491 2.1241 1.9303 1.3709 1.4148 1.8468 1.9573 1.3771 1.3972 1.3177 2.2227 1.2644 1.6735 1.5793 1.9699 1.4216 1.2914 1.5845 1.6232 1.8937 1.4052 1.3798 1.4468 1.4355 1.6559 1.4054 2.3070 4.5529 3.1816 1.1437 3.7316 1.1629 1.5782 1.0924 1.0767 1.1108 1.1257 1.1076 1.1154 1.1620 1.0615 1.1252 1.1172 1.0622 3.7486 1.1820 6.3236 3.9319 6.9447 1.0693 1.0570 1.0586 1.0668 1.0608 1.0617 1.0665 1.0631 1.0662 1.0620 1.0982 1.0828 1.0780 1.0955 1.1025 1.0726 1.1025 1.0943 1.0957 1.0943 1.1009 1.1004 1.0878 1.0980 1.0911 1.0738 0.0006 0.0014 0.0015 0.0056 0.0067 0.0091 0.0190 0.0284 0.0579 0.0455 0.0431 0.0810 0.0558 0.0422 0.0472 0.0751 0.1119 0.1532 0.1394 0.2351 0.2341 0.2032 0.2345 0.1875 0.2119 0.3458 0.2734 0.2053 0.3922 0.3483 0.2622 0.3413 0.3367 0.5875 0.6595 0.7093 0.7849 1.6443 1.4967 1.6487 1.0715 0.7915 0.9913 0.9696 0.7629 0.7455 0.7578 1.1096 1.1475 0.7322 0.9679 1.1550 1.4433 0.9922 1.0927 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