Gaussian 09 GINC-KIMIK2125 CBGUSER 000029282 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 343.12209999999976 0 1 AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2834.inp" -scrdir="/scratch/" chk=000029282.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 000029282 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 35 35 16 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 20 21 13 16 12 15 19 23 24 7 8 25 26 9 27 28 10 29 30 12 13 11 31 32 12 33 34 14 15 18 20 17 35 36 19 37 38 21 39 40 41 22 22 42 43 44 45 46 47 48 1.7328 1.7199 1.3688 1.4232 1.3597 1.3447 1.4578 1.4641 1.4641 1.5288 1.5282 1.0971 1.0977 1.5039 1.0945 1.0971 1.5283 1.0972 1.0972 1.3921 1.3973 1.5276 1.0973 1.097 1.5057 1.0965 1.0978 1.4003 1.4051 1.4057 1.3924 1.5228 1.0953 1.0967 1.5254 1.0958 1.0984 1.3919 1.0881 1.0977 1.0975 1.397 1.3889 1.0881 1.0941 1.0961 1.0969 1.0958 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 19 19 23 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 12 8 8 8 11 11 31 10 10 10 12 12 33 4 4 9 3 3 9 13 13 15 4 4 14 3 3 3 17 17 35 16 16 16 19 19 37 14 14 21 5 5 5 17 17 40 1 1 15 2 2 18 20 20 21 5 5 5 43 43 44 5 5 5 46 46 47 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 15 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 12 13 13 11 31 32 31 32 32 12 33 34 33 34 34 9 11 11 9 14 14 15 18 18 14 20 20 17 35 36 35 36 36 19 37 38 37 38 38 21 39 39 17 40 41 40 41 41 15 22 22 18 22 22 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.7972 119.4931 110.6199 110.6274 110.2779 113.9744 110.6976 108.0021 110.0241 107.2447 106.5487 113.0267 106.7297 110.8722 111.3727 109.2693 105.2807 114.8907 108.1027 109.5546 108.1045 109.5711 106.2461 122.7163 120.1778 117.1058 113.7596 107.3321 110.0259 107.9924 110.7713 106.6301 113.0661 111.2572 108.0612 109.7868 108.341 106.0262 122.845 115.4841 121.6709 119.6893 119.3378 120.9721 117.8787 121.7684 120.3529 121.7046 120.1471 118.1483 108.8672 108.9243 110.0404 111.1404 109.9245 107.9312 111.5252 110.8376 108.3219 112.9855 108.5652 104.2253 120.4142 120.7913 118.7924 110.3118 111.5834 109.9021 109.4693 108.4904 106.9811 120.7198 117.6737 121.6065 120.2431 120.2411 119.5157 119.9624 120.1041 119.9335 112.2236 112.407 110.2206 109.0925 104.9136 107.6188 110.6053 112.152 110.5632 108.4075 106.5351 108.3797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 15 15 12 12 23 23 23 24 24 24 19 19 19 24 24 24 19 19 19 23 23 23 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 6 29 29 29 30 30 30 7 7 13 13 7 7 12 12 8 8 8 31 31 31 32 32 32 10 10 33 33 34 34 3 3 9 9 13 13 18 18 13 13 15 15 4 4 14 14 3 3 3 35 35 35 36 36 36 16 16 16 37 37 37 38 38 38 14 14 39 39 1 1 15 15 2 2 18 18 3 3 3 3 3 4 4 4 4 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 13 13 16 16 16 12 12 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 9 14 17 35 36 9 11 14 20 17 40 41 17 40 41 43 44 45 43 44 45 46 47 48 46 47 48 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 12 13 12 13 12 13 11 31 32 11 31 32 11 31 32 4 11 4 11 3 14 3 14 12 33 34 12 33 34 12 33 34 4 9 4 9 4 9 15 18 15 18 4 20 4 20 21 39 21 39 1 22 1 22 19 37 38 19 37 38 19 37 38 5 40 41 5 40 41 5 40 41 2 22 2 22 21 42 21 42 20 42 20 42 -89.6586 90.001 179.1665 -59.4961 58.636 -0.1792 179.8425 -0.0231 179.9968 -61.4386 60.4742 178.98 176.0616 -62.0256 56.4801 70.3855 -53.0267 -173.078 -166.9108 69.677 -50.3744 -176.9804 61.8678 -59.219 60.3204 -60.8314 178.0818 -79.1305 158.1014 43.9507 45.5232 -77.2449 168.6044 161.8143 39.0462 -75.1045 65.4217 -173.7751 -58.4052 -59.5913 61.2119 176.5819 -175.0939 -54.2907 61.0793 63.3196 -116.8332 -176.534 3.3131 -60.6457 119.2015 -65.6253 174.973 59.3248 173.5724 54.1707 -61.4775 58.1928 -61.2089 -176.8571 -179.8181 0.1589 0.3303 -179.6927 -0.4893 179.8568 179.3663 -0.2877 80.0356 -44.0518 -160.0566 -160.9388 74.9738 -41.031 -44.515 -168.6024 75.3928 116.0181 -63.9605 -119.0932 60.9282 -3.7293 176.2922 -179.5502 0.4889 0.105 -179.856 0.0574 -179.9621 -179.9811 -0.0006 179.959 0.4932 -0.0011 -179.4669 -0.0127 179.9823 -179.9935 0.0015 179.3594 52.5414 -61.2252 59.3854 -67.4326 178.8008 -60.0387 173.1433 59.3768 -59.1043 177.742 61.3283 66.5343 -56.6194 -173.0331 -178.3754 58.4708 -57.9428 -179.999 0.0018 -0.5227 179.4782 179.9943 0.0011 -0.0008 -179.994 180.0 -0.0068 -0.0008 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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 48 48 48 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= 20100 NPrTT= 99364 LenC2= 16803 LenP2D= 50990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.55D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00285 0.00445 0.00609 0.00664 0.00688 0.00844 0.00930 0.01006 0.01229 0.01423 0.01697 0.01838 0.02061 0.02108 0.02114 0.02134 0.02157 0.02164 0.02184 0.02200 0.02217 0.02264 0.02426 0.02517 0.02700 0.02986 0.03679 0.03955 0.04304 0.04438 0.04704 0.04757 0.04935 0.04954 0.05374 0.05526 0.05586 0.05716 0.05982 0.06400 0.07054 0.07074 0.07240 0.07484 0.07520 0.08238 0.08275 0.08683 0.08710 0.08827 0.09552 0.09566 0.09590 0.10265 0.11123 0.12011 0.12546 0.12740 0.13020 0.13463 0.14193 0.15077 0.15994 0.16001 0.16011 0.16021 0.16036 0.16061 0.16087 0.16597 0.17789 0.18125 0.18756 0.21969 0.22080 0.22384 0.23360 0.23603 0.24117 0.24915 0.24987 0.24992 0.24999 0.25029 0.25216 0.25670 0.26113 0.28151 0.29019 0.29119 0.29440 0.29730 0.30131 0.30959 0.31289 0.31901 0.32663 0.33910 0.33933 0.33952 0.33963 0.33973 0.33986 0.33994 0.34002 0.34010 0.34015 0.34039 0.34063 0.34068 0.34117 0.34139 0.34162 0.34199 0.34209 0.34279 0.34308 0.34440 0.34731 0.35043 0.35186 0.36531 0.36650 0.39155 0.39313 0.41156 0.42219 0.43751 0.44596 0.45336 0.46071 0.46900 0.47206 0.50110 0.50645 0.52730 0.56331 RFO step: Lambda=-1.25442459D-07. 1 2 3 0.00132463 0.00000139 0.00000000 0.00000083 0.00000009 0.00000009 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 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 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 3.42094 3.44621 2.66474 2.82806 2.55316 2.60845 2.80518 2.79387 2.79284 2.94543 2.92263 2.09358 2.09375 2.86654 2.08558 2.09694 2.92285 2.09480 2.09922 2.73815 2.65056 2.94102 2.09296 2.09358 2.86830 2.09769 2.08407 2.72401 2.73626 2.69985 2.71523 2.88859 2.08822 2.09610 2.91851 2.08998 2.09064 2.62611 2.06415 2.11946 2.09355 2.63714 2.68874 2.06455 2.08538 2.11644 2.08632 2.08727 2.11664 2.08763 2.01094 2.07424 1.97756 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2.79279 2.94541 2.92263 2.09356 2.09374 2.86650 2.08556 2.09692 2.92285 2.09479 2.09919 2.73814 2.65060 2.94099 2.09295 2.09355 2.86826 2.09768 2.08406 2.72388 2.73615 2.69992 2.71510 2.88860 2.08816 2.09606 2.91848 2.08998 2.09065 2.62608 2.06416 2.11943 2.09353 2.63717 2.68869 2.06451 2.08543 2.11639 2.08633 2.08727 2.11659 2.08763 2.01066 2.07429 1.97743 1.95142 1.94802 2.00303 1.90328 1.88182 1.92229 1.88919 1.85832 1.98878 1.89746 1.89312 1.88639 1.92062 1.87408 2.01659 1.89694 1.89560 1.89834 1.89489 1.85487 2.11933 2.11350 2.05019 2.00007 1.88971 1.92226 1.88252 1.90585 1.85764 1.99039 1.89452 1.91694 1.92217 1.85907 1.87760 2.15439 2.02083 2.10796 2.10240 2.07011 2.10962 2.03836 2.13474 2.10996 2.13868 2.10116 2.04332 1.86765 1.92489 1.89424 1.93916 1.94543 1.89216 1.95086 1.90465 1.91280 1.93756 1.89899 1.85652 2.07102 2.09057 2.12122 1.97632 1.94987 1.87259 1.89478 1.90347 1.86292 2.08208 2.06613 2.13495 2.08373 2.05794 2.14149 2.06508 2.11019 2.10787 1.93345 1.97162 1.90898 1.88421 1.87471 1.88782 1.91346 1.97895 1.91575 1.88272 1.88513 1.88527 -1.79610 1.39463 -2.89218 -0.78090 1.28951 0.02608 -3.11438 -0.00831 3.12580 -1.15406 0.99186 3.02794 2.90948 -1.22779 0.80829 1.05393 -1.06247 3.11713 -3.00782 1.15896 -0.94462 -3.06098 1.11708 -0.99295 0.98679 -1.11834 3.05482 -1.38499 2.79330 0.76066 0.78072 -1.32418 2.92637 2.79173 0.68683 -1.34581 1.08932 -3.05497 -1.04402 -1.06628 1.07262 3.08357 -3.09146 -0.95256 1.05839 1.11424 -2.00761 -3.05787 0.10346 -1.01633 2.14500 -1.08738 3.09405 1.06941 3.05765 0.95590 -1.06875 1.04633 -1.05542 -3.08006 -3.13114 0.00927 -0.00859 3.13182 0.00436 3.09569 -3.11825 -0.02692 1.39220 -0.75761 -2.80602 -2.78526 1.34812 -0.70029 -0.77334 -2.92315 1.31163 2.00816 -1.13233 -2.14030 1.00239 -0.10921 3.03348 3.13472 0.00991 0.04248 -3.08234 -0.02515 3.12369 3.09992 -0.03443 -3.12529 0.04505 0.03375 -3.07909 0.01384 -3.12107 -3.13483 0.01345 3.11797 0.96806 -1.05848 1.01577 -1.13413 3.12251 -1.09671 3.03657 1.01003 -0.96249 -3.13858 1.12105 1.16864 -1.00745 -3.03101 -3.07726 1.02984 -0.99372 3.13735 -0.01149 -0.03352 3.10083 -3.12716 0.00508 0.00781 3.14005 3.12531 -0.00694 -0.00914 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.008063 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.148020e-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 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 20 21 13 16 12 15 19 23 24 7 8 25 26 9 27 28 10 29 30 12 13 11 31 32 12 33 34 14 15 18 20 17 35 36 19 37 38 21 39 40 41 22 22 42 43 44 45 46 47 48 1.8103 1.8237 1.4101 1.4965 1.3511 1.3803 1.4844 1.4785 1.4779 1.5587 1.5466 1.1079 1.108 1.5169 1.1036 1.1097 1.5467 1.1085 1.1109 1.449 1.4026 1.5563 1.1075 1.1079 1.5178 1.1101 1.1028 1.4415 1.448 1.4287 1.4368 1.5286 1.105 1.1092 1.5444 1.106 1.1063 1.3897 1.0923 1.1216 1.1079 1.3955 1.4228 1.0925 1.1035 1.12 1.104 1.1045 1.1201 1.1047 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 13 12 19 19 23 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 12 8 8 8 11 11 31 10 10 10 12 12 33 4 4 9 3 3 9 13 13 15 4 4 14 3 3 3 17 17 35 16 16 16 19 19 37 14 14 21 5 5 5 17 17 40 1 1 15 2 2 18 20 20 21 5 5 5 43 43 44 5 5 5 46 46 47 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 15 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 12 13 13 11 31 32 31 32 32 12 33 34 33 34 34 9 11 11 9 14 14 15 18 18 14 20 20 17 35 36 35 36 36 19 37 38 37 38 38 21 39 39 17 40 41 40 41 41 15 22 22 18 22 22 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.2185 118.8455 113.3057 111.8044 111.5995 114.7665 109.0497 107.8173 110.1391 108.2425 106.4761 113.9545 108.7149 108.4666 108.0787 110.0398 107.381 115.5431 108.6871 108.6092 108.7674 108.5677 106.2765 121.4287 121.092 117.4702 114.5951 108.2718 110.1398 107.8609 109.1967 106.4338 114.0415 108.5461 109.8338 110.1321 106.5142 107.5813 123.4383 115.7831 120.7785 120.4544 118.6127 120.8712 116.7866 122.3153 120.8909 122.5401 120.3864 117.0721 107.0138 110.2996 108.5281 111.088 111.4663 108.4164 111.7723 109.121 109.6084 111.0113 108.8009 106.3754 118.6678 119.7778 121.5333 113.2458 111.7221 107.2826 108.5634 109.0585 106.734 119.2933 118.3859 122.3198 119.3942 117.915 122.6896 118.3289 120.8993 120.7695 110.7796 112.9595 109.3737 107.9579 107.4173 108.1678 109.6302 113.3831 109.7653 107.8716 108.0133 108.0199 -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 = -0.0001|-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 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 16 16 13 13 13 15 15 12 12 23 23 23 24 24 24 19 19 19 24 24 24 19 19 19 23 23 23 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 6 29 29 29 30 30 30 7 7 13 13 7 7 12 12 8 8 8 31 31 31 32 32 32 10 10 33 33 34 34 3 3 9 9 13 13 18 18 13 13 15 15 4 4 14 14 3 3 3 35 35 35 36 36 36 16 16 16 37 37 37 38 38 38 14 14 39 39 1 1 15 15 2 2 18 3 3 3 3 3 4 4 4 4 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 13 13 16 16 16 12 12 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 9 14 17 35 36 9 11 14 20 17 40 41 17 40 41 43 44 45 43 44 45 46 47 48 46 47 48 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 12 13 12 13 12 13 11 31 32 11 31 32 11 31 32 4 11 4 11 3 14 3 14 12 33 34 12 33 34 12 33 34 4 9 4 9 4 9 15 18 15 18 4 20 4 20 21 39 21 39 1 22 1 22 19 37 38 19 37 38 19 37 38 5 40 41 5 40 41 5 40 41 2 22 2 22 21 42 21 42 20 42 20 -102.8555 79.9781 -165.7091 -44.7534 73.8815 1.4978 -178.4432 -0.4808 179.0857 -66.2115 56.7513 173.4018 166.6283 -70.4089 46.2415 60.3217 -60.9363 178.5382 -172.4107 66.3313 -54.1942 -175.3871 64.0024 -56.8948 56.5377 -64.0728 175.0299 -79.3465 160.0539 43.5887 44.7403 -75.8593 167.6756 159.9632 39.3637 -77.1015 62.4106 -175.0374 -59.8184 -61.0969 61.455 176.6741 -177.1335 -54.5815 60.6375 63.833 -115.0388 -175.2122 5.916 -58.2398 122.8884 -62.3042 177.2747 61.2716 175.1866 54.7655 -61.2376 59.947 -60.4741 -176.4772 -179.4024 0.5358 -0.4913 179.4469 0.2663 177.3681 -178.6486 -1.5469 79.7679 -43.4062 -160.7742 -159.5837 77.2421 -40.1258 -44.311 -167.4851 75.1469 115.0649 -64.8779 -122.6267 57.4306 -6.2518 173.8055 179.5914 0.557 2.4374 -176.5971 -1.4398 178.9803 177.6093 -1.9706 -179.0659 2.5793 1.9386 -176.4162 0.7861 -178.8276 -179.6244 0.7619 178.5464 55.3774 -60.7438 58.0922 -65.0768 178.802 -62.9371 173.8938 57.7727 -55.21 -179.902 64.1622 66.8805 -57.8115 -173.7473 -176.389 58.919 -57.0168 179.7504 -0.6638 -1.9249 177.6608 -179.1617 0.2936 0.4553 179.9106 179.0673 -0.3887 -0.5242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.12209999999976 AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370559 0.000000 6.361821 5.301348 0.000000 2.970932 5.884882 4.136833 0.000000 9.079742 6.346759 4.225651 7.476292 0.000000 7.325628 8.597960 3.904696 4.429883 7.543352 0.000000 6.735064 7.666514 2.833480 3.801916 6.203392 1.528841 0.000000 7.307627 9.490812 5.176111 4.502555 8.765233 1.528248 2.563519 0.000000 5.277880 6.416991 2.391798 2.416604 6.076410 2.529408 1.503924 3.260959 0.000000 6.064307 8.959958 5.399181 3.496715 9.139291 2.576321 3.172010 1.528325 3.155151 0.000000 5.077112 8.139791 4.921453 2.424314 8.334242 3.169287 2.995556 2.559451 2.531030 1.527641 0.000000 4.326038 6.676136 3.638465 1.359659 7.162624 3.165298 2.542251 3.267413 1.392145 2.530414 1.505653 0.000000 5.123512 5.153080 1.368757 2.768132 5.168503 3.582988 2.515382 4.557021 1.397345 4.438030 3.784946 2.379777 0.000000 4.011330 4.012466 2.390078 2.401751 5.582163 4.766104 3.809635 5.541244 2.434604 5.077278 4.256103 2.752551 1.400292 0.000000 2.721446 4.540361 3.656735 1.344724 6.783034 5.075939 4.280671 5.476119 2.776749 4.648099 3.677677 2.336072 2.403127 1.405061 0.000000 7.070423 5.638631 1.423229 4.939304 2.931855 4.738289 3.423477 5.968290 3.220647 6.292503 5.627709 4.431820 2.378146 3.221032 4.451064 0.000000 8.459087 6.284331 2.397101 6.372093 2.448646 5.497746 4.390416 6.881786 4.501230 7.426157 6.947849 5.807945 3.674842 4.510479 5.832696 1.522773 0.000000 4.504263 2.703182 2.811040 3.676986 5.199296 5.937790 4.966519 6.850662 3.728841 6.446058 5.660449 4.157915 2.451447 1.405727 2.438531 3.423286 4.437005 0.000000 9.413811 7.046051 3.756894 7.424638 1.457845 6.660008 5.446816 7.963647 5.633689 8.548167 7.941441 6.874524 4.891473 5.635584 6.893367 2.519930 1.525356 5.483964 0.000000 1.732791 3.998556 4.789452 2.372270 7.498196 6.426175 5.672985 6.749748 4.169065 5.773463 4.793523 3.614232 3.668650 2.399740 1.392373 5.501262 6.826237 2.772308 7.816270 0.000000 3.984854 1.719948 4.202664 4.164968 6.130712 7.128790 6.212143 7.902783 4.862329 7.293716 6.436402 4.989982 3.718216 2.427870 2.820414 4.732079 5.705567 1.391904 6.631176 2.412174 0.000000 2.683785 2.700616 5.017620 3.657055 7.224354 7.336383 6.506525 7.857701 5.036260 7.004200 6.071717 4.771050 4.187853 2.787793 2.434984 5.627089 6.783505 2.402318 7.713222 1.397000 1.388863 0.000000 9.134056 5.575193 4.496294 7.834654 1.464068 8.170456 6.923486 9.465258 6.618548 9.752848 8.997365 7.688504 5.487933 5.668399 6.939117 3.509896 2.883463 4.948653 2.402524 7.480360 5.716962 6.959232 0.000000 10.185193 7.474497 5.614043 8.650481 1.464064 8.700273 7.327394 9.859552 7.290996 10.274866 9.404395 8.324515 6.491305 6.894031 8.009846 4.253309 3.755037 6.527851 2.402630 8.678618 7.358060 8.396888 2.402651 0.000000 7.100140 8.167424 3.788988 4.379677 7.742672 1.097071 2.174056 2.165015 2.693117 2.832992 3.558429 3.311812 3.477566 4.530287 4.876960 4.876794 5.571688 5.607210 6.889845 6.154578 6.751766 6.984989 8.181638 9.004105 0.000000 8.402649 9.350843 4.371822 5.494524 7.677709 1.097664 2.139975 2.129556 3.432873 3.485913 4.157941 4.211973 4.348362 5.630338 6.079531 5.049566 5.547691 6.706063 6.629078 7.442686 7.965676 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AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534134 0.000000 6.544283 5.447179 0.000000 3.045670 6.042081 4.252826 0.000000 8.904607 5.819670 4.357003 7.508096 0.000000 7.452557 8.743963 3.970538 4.488140 8.010865 0.000000 6.853523 7.835985 2.901898 3.843416 6.656899 1.558655 0.000000 7.419219 9.645993 5.272828 4.557559 9.261115 1.546590 2.615541 0.000000 5.396998 6.556080 2.441462 2.466255 6.289155 2.578820 1.516909 3.337699 0.000000 6.150238 9.107340 5.507198 3.531345 9.498563 2.616705 3.215237 1.546703 3.230939 0.000000 5.151584 8.299188 5.019842 2.431710 8.622329 3.209575 3.016691 2.611164 2.579574 1.556323 0.000000 4.391963 6.820294 3.743696 1.351075 7.347668 3.231874 2.587027 3.339207 1.448969 2.578900 1.517838 0.000000 5.267540 5.295782 1.410119 2.842900 5.226446 3.630440 2.542801 4.628214 1.402618 4.513789 3.840205 2.437589 0.000000 4.137111 4.111114 2.452171 2.480334 5.434657 4.834573 3.871481 5.627358 2.473880 5.160426 4.328102 2.811269 1.441486 0.000000 2.808371 4.662517 3.751330 1.380334 6.659070 5.138628 4.331729 5.543562 2.815631 4.702134 3.714977 2.351637 2.460847 1.447964 0.000000 7.181635 5.572020 1.496544 5.085145 2.990180 5.050056 3.736295 6.312756 3.410825 6.590601 5.884369 4.644123 2.454865 3.214823 4.504033 0.000000 8.454583 5.924634 2.432056 6.481337 2.529506 5.944194 4.828980 7.354178 4.721970 7.801109 7.261954 6.035508 3.721966 4.402544 5.798191 1.528577 0.000000 4.646241 2.782926 2.880709 3.775904 4.891561 6.014281 5.055232 6.944076 3.790063 6.536859 5.753970 4.238414 2.514147 1.428699 2.502389 3.343363 4.168307 0.000000 9.375089 6.528028 3.828403 7.570694 1.484436 7.233927 6.001795 8.591413 5.928115 9.046717 8.369116 7.176018 4.973718 5.527940 6.859006 2.544216 1.544407 5.174760 0.000000 1.810283 4.086661 4.912345 2.444640 7.245774 6.529385 5.768398 6.855158 4.252124 5.863611 4.873750 3.671773 3.762417 2.460654 1.436839 5.529686 6.720108 2.836218 7.670018 0.000000 4.084907 1.823658 4.268909 4.219099 5.700500 7.180492 6.275479 7.961871 4.897470 7.344308 6.489826 5.025974 3.762310 2.424321 2.839163 4.630298 5.392234 1.389678 6.232807 2.419984 0.000000 2.761633 2.789205 5.141875 3.730627 6.852075 7.435464 6.608897 7.956546 5.117984 7.087218 6.151430 4.832389 4.284628 2.844105 2.481136 5.604873 6.575877 2.468080 7.424339 1.395517 1.422822 0.000000 8.766661 4.839140 4.730420 7.754450 1.478450 8.639512 7.378170 9.913652 6.805835 10.030674 9.185899 7.790502 5.556996 5.462315 6.702987 3.659173 3.078878 4.563620 2.475065 7.062296 5.138496 6.405301 0.000000 9.960671 6.951684 5.706852 8.644963 1.477908 9.156451 7.746616 10.355069 7.466149 10.622464 9.666557 8.475059 6.514876 6.730012 7.855853 4.259842 3.830189 6.231643 2.453066 8.393162 6.931049 7.999971 2.445140 0.000000 7.212819 8.247672 3.805703 4.426979 8.071787 1.107875 2.187236 2.190707 2.718093 2.891372 3.603293 3.365061 3.490621 4.554723 4.911255 5.102483 5.888714 5.624463 7.303048 6.226264 6.750013 7.042342 8.522577 9.326264 0.000000 8.538791 9.494639 4.419698 5.560791 8.231861 1.107963 2.171131 2.166184 3.478477 3.541677 4.211439 4.286485 4.388651 5.696871 6.147286 5.370570 6.056567 6.779173 7.289666 7.550992 8.018778 8.389237 8.941603 9.321104 1.775173 0.000000 7.502965 7.704119 2.370819 4.599756 5.927881 2.179750 1.103642 3.518748 2.134965 4.273728 4.096463 3.471683 2.590782 4.030354 4.813081 3.060733 3.935432 4.983769 5.110334 6.220279 6.309767 6.868337 6.692373 7.021454 2.612882 2.360276 0.000000 7.174986 8.520695 3.690415 4.167750 6.933134 2.180921 1.109652 2.735386 2.164704 3.349905 2.944442 2.880169 3.280463 4.524742 4.824794 4.197316 5.363682 5.754474 6.334804 6.239182 6.924264 7.163328 7.813261 7.865147 3.085254 2.604512 1.783542 0.000000 8.175032 10.404768 6.067566 5.441027 10.154847 2.172409 3.548732 1.108520 4.307303 2.173555 3.545751 4.308030 5.512700 6.488956 6.407381 7.187781 8.113845 7.754355 9.402150 7.669412 8.757975 8.753367 10.768329 11.279703 2.520660 2.446503 4.315079 3.748571 0.000000 7.941684 10.280414 5.725015 5.045436 9.408737 2.173118 2.852424 1.110858 3.771933 2.172674 2.848172 3.775378 5.124056 6.188608 6.096643 6.558880 7.635264 7.535106 8.738658 7.428167 8.577458 8.563547 10.202115 10.384197 3.096210 2.486434 3.723025 2.528733 1.775691 0.000000 6.604623 10.042635 6.602483 4.269769 10.525440 3.541601 4.216090 2.166360 4.283885 1.107546 2.169363 3.477606 5.580258 6.150239 5.538837 7.646081 8.879641 7.535566 10.094132 6.585512 8.259541 7.874495 11.083839 11.608968 3.865553 4.324556 5.281587 4.178083 2.449321 2.485040 0.000000 5.796079 8.650561 5.448588 3.409386 9.609768 2.892751 3.610922 2.190816 3.369701 1.107875 2.187101 2.717896 4.439197 4.916223 4.435319 6.690003 7.830094 6.205287 9.172354 5.495524 6.934159 6.660559 9.987648 10.828211 2.727337 3.866015 4.574432 4.033566 2.520555 3.095838 1.774348 0.000000 5.897913 8.868772 5.222778 3.181442 8.516300 3.341140 2.938918 2.730092 2.866343 2.180215 1.110051 2.166996 4.182195 4.847491 4.382135 5.869040 7.261728 6.264234 8.236903 5.579461 7.080970 6.820269 9.242874 9.438945 4.023748 4.170494 3.982028 2.460219 3.745170 2.523273 2.605230 3.085729 0.000000 4.599768 8.469402 5.841348 2.427383 9.277422 4.271616 4.090335 3.526495 3.450240 2.191600 1.102841 2.114647 4.550567 4.736674 3.807376 6.667173 8.093485 6.121790 9.161568 4.709875 6.646411 6.074354 9.774068 10.295213 4.569337 5.281654 5.151014 3.982141 4.328447 3.730788 2.380945 2.623075 1.785508 0.000000 6.610434 4.827112 2.146674 4.893616 2.645726 5.770296 4.391175 6.902450 3.734469 6.958759 6.059486 4.725091 2.641542 2.912603 4.131170 1.105036 2.184756 2.820405 2.793202 4.953734 3.935789 4.898792 3.161318 3.903327 5.801364 6.228706 3.915523 4.775829 7.836233 7.149896 7.986069 7.032673 6.082680 6.696523 0.000000 7.552087 6.538888 2.127200 5.224262 3.375977 4.805849 3.377963 5.988215 3.360362 6.381010 5.631818 4.590171 2.826705 3.803227 4.900254 1.109211 2.192683 4.215712 2.839406 6.035399 5.476913 6.296371 4.369568 4.374697 5.097152 5.038893 2.695549 3.574587 6.909196 6.053688 7.381866 6.661438 5.414427 6.461970 1.796083 0.000000 8.307644 5.214956 2.619852 6.588334 2.864480 6.335046 5.349730 7.760704 5.050409 8.107697 7.624029 6.297901 3.871874 4.295992 5.740431 2.160382 1.105969 3.769439 2.198459 6.517199 4.902525 6.196750 2.846023 4.271149 6.088772 6.518403 4.526409 6.032932 8.465770 8.177311 9.208029 7.986821 7.773664 8.404910 2.546354 3.094798 0.000000 9.101919 6.830031 2.672320 6.881680 3.463034 5.564967 4.628302 7.045286 4.841886 7.694617 7.346066 6.251278 4.055075 4.981085 6.352912 2.166914 1.106318 4.925626 2.170354 7.399468 6.222296 7.368618 4.076608 4.604871 5.527635 5.491442 3.604750 5.189201 7.709966 7.312431 8.764204 7.746734 7.310547 8.270697 3.094493 2.514129 1.771164 0.000000 5.737734 2.931100 2.548203 4.661023 4.182432 6.151830 5.182514 7.269316 4.149013 7.078028 6.401260 4.895471 2.755468 2.187323 3.487575 2.848501 3.326124 1.092302 4.351625 3.927928 2.170734 3.460941 3.762297 5.598773 5.742711 6.771407 4.877645 5.934721 8.043915 7.849431 8.129637 6.766466 6.833830 6.902056 2.453291 3.878876 2.766571 4.106779 0.000000 10.309373 7.036900 4.608889 8.541209 2.166529 7.948181 6.833615 9.372072 6.839922 9.909349 9.331062 8.135193 5.859816 6.407353 7.787949 3.501038 2.178530 5.934044 1.121571 8.564799 6.952709 8.225490 2.747819 2.829275 7.950637 7.906859 5.870001 7.225652 10.112088 9.552276 10.971564 9.987574 9.225209 10.154515 3.813386 3.849401 2.511513 2.485189 5.000679 0.000000 9.758816 7.416581 4.168483 7.760557 2.099533 7.130673 5.855362 8.431264 5.980953 8.982620 8.287575 7.233404 5.242258 5.968252 7.215250 2.816438 2.174840 5.841178 1.107857 8.131346 6.951100 8.038098 3.401345 2.564282 7.362038 7.100880 4.955328 6.013334 9.261910 8.441023 9.985661 9.237790 8.011768 9.112618 3.182774 2.660666 3.100675 2.473684 5.133220 1.789077 0.000000 2.892365 2.914227 6.208854 4.612611 7.601596 8.480445 7.683711 8.937616 6.184169 7.983305 7.042592 5.801930 5.377111 3.936532 3.471895 6.613829 7.523141 3.451122 8.289052 2.169545 2.192823 1.092512 7.032435 8.677536 8.065039 9.450477 7.960182 8.216500 9.711820 9.550769 8.704638 7.520499 7.731202 6.847810 5.846679 7.318347 7.088265 8.355761 4.356184 9.055485 8.939068 0.000000 8.017892 4.000795 4.015294 7.018964 2.135708 7.983238 6.809339 9.259518 6.135767 9.319909 8.545650 7.101647 4.808996 4.625769 5.910362 3.224962 2.750973 3.626424 2.751061 6.263558 4.245624 5.583242 1.103535 3.404529 7.759606 8.348149 6.173222 7.365121 10.077732 9.647114 10.387236 9.184872 8.715047 9.125943 2.741249 4.139024 2.221891 3.770001 2.745762 3.106840 3.768691 6.251399 0.000000 9.758242 5.462466 5.456729 8.740973 2.175305 9.337627 8.153592 10.683765 7.679739 10.887554 10.130166 8.736168 6.421478 6.384598 7.675844 4.448953 3.532327 5.424818 2.796302 8.028598 5.979528 7.304828 1.119970 2.804006 9.174115 9.552872 7.381124 8.632928 11.484944 10.994164 11.959906 10.811372 10.196211 10.760745 4.131825 5.157792 3.178221 4.359510 4.521131 2.598010 3.756873 7.892866 1.798398 0.000000 8.606451 4.606263 5.422243 7.931578 2.118404 9.320475 8.001451 10.507605 7.287504 10.491943 9.528035 8.121045 6.040934 5.732464 6.825462 4.358715 4.050960 4.763203 3.420068 6.994503 5.072963 6.236595 1.104033 2.646589 9.219707 9.707661 7.417140 8.378671 11.408387 10.780029 11.513756 10.452115 9.591005 10.013446 3.630815 5.018318 3.835775 5.095370 4.141732 3.764070 4.208624 6.733227 1.779339 1.801193 0.000000 9.768669 6.742025 6.257070 8.758484 2.121562 9.768763 8.311735 10.890859 7.869886 11.019785 9.953587 8.738642 6.891810 6.904407 7.912253 4.846934 4.629182 6.330589 3.406160 8.284892 6.831131 7.813017 2.668774 1.104538 9.930484 10.030125 7.688562 8.400935 11.857507 10.922728 11.981014 11.214952 9.746701 10.481988 4.260561 5.003787 4.959966 5.512536 5.814880 3.833481 3.579952 8.383955 3.650326 3.136622 2.390289 0.000000 10.947162 7.558600 6.421951 9.626702 2.180078 9.890583 8.545191 11.159504 8.346022 11.509059 10.627965 9.426507 7.361627 7.610030 8.804278 5.021692 4.287936 7.022178 2.798943 9.334190 7.716356 8.865638 2.792004 1.120075 10.022362 9.972775 7.736267 8.708311 12.038837 11.205259 12.516387 11.687479 10.410027 11.297189 4.790399 5.184308 4.629438 4.932733 6.280147 2.718749 2.964547 9.519861 3.826764 2.689055 3.080809 1.798307 0.000000 10.168920 7.704709 5.797679 8.642417 2.123412 8.908600 7.470663 10.048870 7.340767 10.388103 9.419560 8.350930 6.564343 6.944084 8.009505 4.302834 4.041868 6.664109 2.681223 8.667425 7.462250 8.440767 3.399635 1.104727 9.205560 9.016190 6.757144 7.448198 10.988872 9.965413 11.332993 10.702576 9.071501 10.074632 4.071273 4.132028 4.721087 4.672154 6.108137 3.189629 2.311787 9.177123 4.235259 3.821136 3.643973 1.787483 1.800153 0.000000 0.2027581 0.1411240 0.0909639 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= 286 286 288 288 288 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 99364 LenC2= 16707 LenP2D= 50519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.18D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 288 288 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1841.35528197598 -1841.47363181540 -0.118349839424 -1841.78143356827 -0.307801752872 -1841.77313184539 0.008301722880 -1841.80547404527 -0.032342199873 -1841.81184945152 -0.006375406254 -1841.81213558197 -0.000286130447 -1841.81218413356 -0.000048551594 -1841.81218556476 -0.000001431201 -1841.81195763194 0.000227932821 -1841.81195791670 -0.000000284755 -1841.81195775541 0.000000161286 -1841.81195837014 -0.000000614730 -1841.81195838024 -0.000000010102 -1841.81195838156 -0.000000001318 -1841.81195838174 -0.000000000185 -1841.81195838183 -0.000000000087 -1841.81195838 17 1.836379982267e+03 -9.062185715720e+03 3.018373663528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 4160749568 MDV= 3085801439 LenX= 3085801439 LenY= 3085708582 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28839559e+00 -1.71224660e+00 7.67980705e-04 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 17 17 8 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 0.029879277 0.012230180 -0.014012263 -0.031322105 0.028966085 0.013469939 0.001690900 -0.003776202 0.036798042 0.025378351 -0.022233307 -0.011581716 -0.002721107 0.006028717 -0.007995092 0.004827716 -0.009870596 -0.001835061 -0.004775990 0.001027121 0.000875791 0.004528269 -0.000523322 0.008197435 -0.029293812 -0.011781380 0.010921935 0.003184445 -0.010106642 -0.002271129 0.004186425 0.010359979 -0.002014375 0.029864108 0.023945484 -0.016029016 0.010748598 -0.016656256 -0.006904149 -0.019973799 0.010635136 0.009549422 0.007528503 -0.009360579 -0.001557048 -0.021290689 -0.000001459 -0.012795098 0.008221373 -0.009976562 0.005538144 -0.018165507 0.009551978 0.007629133 0.013781517 0.001178611 0.002252294 -0.022170795 0.027895427 0.009168487 0.011345537 -0.039391719 -0.004308213 0.020161005 0.012272296 -0.009704330 0.002288366 0.014433663 -0.005650132 0.004126380 0.003191987 -0.009690789 -0.000799127 0.004490660 0.004608256 -0.003325764 -0.005663645 0.003198695 -0.006981382 0.005118361 0.001788385 0.004220760 -0.005461537 -0.006540256 0.004467720 -0.005131080 0.004400379 -0.001346693 -0.003736112 -0.006768488 0.006967799 -0.000473482 -0.001610262 0.000414695 0.005019116 0.004101557 -0.002140996 -0.008383390 -0.003939923 -0.001028169 0.005952237 -0.001820269 -0.005136513 0.004804106 -0.006055410 0.001828572 -0.005967014 -0.007594653 -0.002174776 0.005969693 0.001509876 0.002509477 -0.006311100 0.002012881 -0.001835614 -0.004309434 0.002157588 -0.010890663 -0.006346739 0.008694173 0.000298696 -0.003098846 -0.006313100 0.001962848 0.003837791 -0.000971681 0.005224577 -0.000876411 0.004375051 -0.009290603 -0.004512913 0.010563493 -0.003044531 0.002449849 -0.004702773 -0.001723867 0.005531648 -0.001385462 -0.012959388 -0.005661393 0.004863620 0.002755976 -0.005279009 -0.002623886 0.039391719 0.011146118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1841.84041707016 -1841.84048386358 -0.000066793416 -1841.84097443323 -0.000490569650 -1841.84097096383 0.000003469399 -1841.84097574231 -0.000004778478 -1841.84097589192 -0.000000149614 -1841.84097600555 -0.000000113632 -1841.84097601758 -0.000000012024 -1841.84097601813 -0.000000000548 -1841.84097601825 -0.000000000126 -1841.84097601819 0.000000000058 -1841.84097602 11 1.834562792816e+03 -8.990993132158e+03 2.983931443039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 4160749568 MDV= 3085801439 LenX= 3085801439 LenY= 3085708582 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709727 -100.700517 -18.786586 -13.997785 -13.996361 -9.978380 -9.976611 -9.974732 -9.957477 -9.953280 -9.950433 -9.938642 -9.932849 -9.929806 -9.926795 -9.926723 -9.915263 -9.914290 -9.905316 -9.904589 -9.898463 -9.896116 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1.931269 2.506895 2.140693 1.637810 1.729199 1.614761 1.771774 1.692034 1.883317 1.433978 1.626426 1.529876 1.602762 1.552165 1.594467 1.722696 1.658137 1.394853 1.274567 1.359222 1.420474 1.658750 1.084411 1.433418 1.428210 1.164583 1.177708 1.268226 1.327937 1.206909 1.437958 1.169370 1.248478 1.152120 1.311043 1.117807 1.540542 1.558518 1.081724 1.531165 1.194346 1.340177 1.307405 1.199313 1.445576 1.465271 1.498283 1.389695 1.263797 1.570800 1.496273 1.138863 1.361243 2.345386 1.767449 2.392748 1.967151 2.203305 1.447309 1.727067 1.931738 1.662348 1.656173 1.572675 2.725200 1.740837 2.746020 1.808275 1.886351 1.196565 1.255180 1.074458 1.124112 1.259069 1.428900 1.230978 1.266283 1.234235 1.216404 1.402557 1.584657 1.192521 1.292885 1.247062 1.353271 1.314673 1.339105 1.177681 1.253846 1.282664 1.347361 1.443510 1.399957 1.340184 1.226057 1.215598 1.243373 1.350683 1.517107 1.497483 1.371253 1.473375 1.520292 1.496124 1.313054 1.454205 1.489602 1.773708 1.792608 1.493004 1.399303 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3.186124 2.821318 2.782843 2.938901 2.746732 2.758771 2.932062 2.928285 3.134701 2.901013 3.064839 3.167026 3.652391 3.859594 5.426251 16.518751 16.517240 16.539112 16.554987 16.579106 16.514783 34.851335 34.901953 57.409262 57.410938 57.401910 57.416885 57.394181 57.404937 57.416427 57.398754 57.412888 57.400480 57.403494 57.381328 57.370627 57.394688 57.402159 57.381679 57.399443 57.392262 57.390003 80.073153 80.067764 105.841471 561.916542 562.010202 1.834562792816D+03 PT6537.400S Wed May 3 08:13:57 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 Cl Cl O 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 0.025696 0.001314 -0.270087 0.016870 -0.061614 -0.408308 -0.562896 -0.397629 0.222893 -0.408671 -0.519578 -0.019672 0.161284 0.306998 0.044815 -0.281197 -0.479401 -0.316612 -0.385174 -0.313141 -0.223479 -0.238609 -0.649191 -0.626242 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74384 1.22401 0.97484 1.00967 1.09391 0.91949 1.78937 1.79912 1.79885 0.22837 0.22742 0.22796 0.75266 0.87947 0.86978 0.70747 0.86591 0.90165 0.74383 1.22402 0.97468 1.01015 1.08875 0.92912 1.79121 1.79597 1.80029 0.22832 0.22780 0.22794 0.77519 0.83745 0.88730 0.75032 0.82976 0.93432 1.13232 0.85942 0.93774 0.92284 0.99193 1.30644 1.13220 0.19727 0.43109 0.38594 1.15975 0.83024 0.88635 0.76761 1.05618 0.97490 0.89667 0.19971 -0.05781 0.27405 1.15940 0.83095 0.83230 0.73282 1.12294 0.90585 0.97832 0.32481 0.07010 0.14485 1.17432 0.81423 0.72521 0.62854 0.85345 0.91509 0.87931 0.04940 0.18088 0.16929 1.17423 0.81416 0.71820 0.70314 0.92593 0.85555 0.90223 0.16472 0.14019 0.15335 1.17432 0.81426 0.72496 0.62289 0.86931 0.87372 0.90658 0.09746 0.13609 0.16806 1.17437 0.81374 0.75020 0.46088 0.89006 0.91305 0.78868 -0.06234 -0.12595 0.17127 1.17431 0.81425 0.72505 0.62912 0.89252 0.87361 0.88401 0.16343 0.09569 0.14360 1.17425 0.81414 0.72296 0.67080 0.87391 0.92449 0.88370 0.15411 0.14609 0.14023 1.17446 0.81379 0.76792 0.42182 0.89609 0.87493 0.76879 0.06532 0.02850 0.19940 1.17442 0.81371 0.76436 0.35955 0.83004 0.91135 0.79277 0.04311 -0.01241 0.17460 1.17431 0.81375 0.75154 0.44860 0.89060 0.91525 0.81674 -0.11721 -0.12239 0.13696 1.17431 0.81377 0.75992 0.37327 0.87047 0.90513 0.82195 0.22990 -0.16303 0.20902 1.17446 0.81410 0.74603 0.63834 0.74810 0.97546 0.84354 0.01996 0.21330 0.10210 1.17427 0.81419 0.72502 0.62884 0.85203 0.92966 0.89046 0.05831 0.23107 0.14219 1.17430 0.81394 0.74722 0.54698 0.91206 0.90611 0.81956 0.20967 -0.03762 0.21645 1.17437 0.81421 0.73133 0.62303 0.89334 0.83387 0.89070 0.14951 0.08941 0.14273 1.17449 0.81378 0.74136 0.74323 0.80938 0.91038 0.81345 0.01169 0.02529 0.19480 1.17448 0.81392 0.74341 0.70401 0.81225 0.89442 0.83038 0.01758 -0.04048 0.19777 1.17434 0.81402 0.74987 0.54566 0.86618 0.95619 0.80611 0.01435 0.16579 0.16847 1.17429 0.81434 0.73307 0.69269 0.93085 0.84523 0.89961 0.21486 0.12978 0.18563 1.17431 0.81433 0.73489 0.68015 0.86047 0.94391 0.86709 0.15291 0.23091 0.14686 0.51262 0.27277 0.51507 0.27899 0.51180 0.25087 0.51032 0.29126 0.51442 0.27830 0.51349 0.30098 0.51470 0.27582 0.51305 0.27099 0.51034 0.29213 0.51079 0.24419 0.51265 0.22916 0.51589 0.27986 0.51293 0.26522 0.51114 0.26583 0.50975 0.21708 0.51106 0.29130 0.51562 0.27731 0.50702 0.21154 0.51584 0.25428 0.50824 0.29977 0.51257 0.25951 0.51292 0.26205 0.50865 0.30211 0.51372 0.26264 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 Cl Cl O 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 -0.013786 -0.056432 -0.297185 0.012356 -0.102357 -0.389714 -0.551698 -0.387666 0.226045 -0.395588 -0.504677 -0.011021 0.148490 0.291857 0.005292 -0.275396 -0.446028 -0.308678 -0.342512 -0.237855 -0.147748 -0.260980 -0.620339 -0.605815 0.214614 0.205940 0.237334 0.198417 0.207278 0.185523 0.209476 0.215959 0.197537 0.245020 0.258190 0.204247 0.221856 0.223029 0.273173 0.197645 0.207062 0.281440 0.229886 0.191986 0.227924 0.225025 0.189233 0.223639 0.00000 -1.16423478e+00 -1.76950873e+00 -4.97666367e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9592 -4.4976 -0.1265 5.3853 -145.6005 -154.0714 -160.9217 -4.8103 3.9848 2.3116 7.9307 -0.5402 -7.3905 -4.8103 3.9848 2.3116 -36.6961 -117.3879 0.4217 17.8420 -85.5401 0.6362 9.8926 -40.4591 -7.7644 8.6064 -8505.7934 -5758.1660 -864.2210 146.8763 166.1438 249.5536 7.2018 123.9748 37.6312 -2459.0240 -1604.4707 -1137.9222 24.4068 69.7056 65.0914 0 -1841.840976 6.878E-9 2.526E-5 5.8962827,-0.401596,-5.4946867,-3.5763464,2.9626116,1.7185961 C01[X(C19H24Cl2N2O1)] -1.1642348 -1.7695087 -0.0497666 @ -0.000026603 -0.000003133 0.000005088 -0.000015776 0.000009854 0.000005677 -0.000000671 -0.000001297 0.000105010 -0.000034488 -0.000001800 0.000018014 -0.000019772 -0.000021838 0.000024273 -0.000012197 0.000016118 0.000008123 0.000000715 0.000011398 -0.000007991 -0.000004331 -0.000013522 -0.000010028 0.000044490 -0.000012098 -0.000019618 0.000006304 0.000026335 0.000006782 -0.000016616 -0.000002215 -0.000001246 -0.000003528 -0.000015349 -0.000003560 0.000030480 0.000095281 -0.000017424 0.000052149 -0.000067393 -0.000021977 -0.000019354 0.000063877 0.000012279 -0.000068493 -0.000002721 -0.000089115 -0.000022591 0.000032317 -0.000020337 -0.000033610 -0.000016330 0.000010233 -0.000031376 0.000025957 -0.000023446 0.000038040 -0.000095538 -0.000019216 0.000065984 -0.000003474 -0.000039357 -0.000038873 0.000030851 0.000021364 0.000009464 -0.000067688 -0.000010473 0.000019032 0.000001088 0.000033334 -0.000000782 -0.000004356 -0.000003344 0.000005939 0.000001967 0.000008706 0.000006000 -0.000008572 -0.000006819 -0.000005087 0.000000042 0.000011015 0.000000032 0.000002747 0.000004854 0.000001077 0.000006037 0.000015194 -0.000002846 -0.000002096 0.000005248 -0.000004914 -0.000008112 -0.000005638 0.000005993 0.000007829 0.000005628 0.000002729 -0.000008819 -0.000001695 0.000033680 0.000004290 0.000017009 -0.000002874 0.000011988 0.000006779 -0.000002487 -0.000004444 0.000008268 0.000013443 -0.000004070 0.000007191 -0.000012422 0.000000758 -0.000009049 0.000008884 0.000007366 -0.000007764 0.000009233 -0.000002183 0.000012330 -0.000001372 -0.000006396 -0.000005490 0.000014557 0.000007537 0.000003260 0.000012043 0.000009804 -0.000006266 -0.000004232 0.000007671 0.000001762 -0.000001780 -0.000008254 -0.000008994 0.000010624 0.000000618 -0.000009729 -0.000003819 -0.000000032 -0.000008844 343.12209999999976 AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029282 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.12209999999976 0 1 AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4140.inp" -scrdir="/scratch/" chk=000029282-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 000029282 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 35 35 16 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000079 0.075080 0.024721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.6578109051 304 696 304 97 97 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 48 48 48 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 0 343.12209999999976 AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534134 0.000000 6.544284 5.447179 0.000000 3.045671 6.042081 4.252827 0.000000 8.904607 5.819670 4.357003 7.508096 0.000000 7.452557 8.743963 3.970537 4.488140 8.010865 0.000000 6.853524 7.835985 2.901898 3.843416 6.656899 1.558654 0.000000 7.419219 9.645993 5.272828 4.557559 9.261115 1.546591 2.615541 0.000000 5.396999 6.556080 2.441461 2.466255 6.289155 2.578820 1.516909 3.337699 0.000000 6.150239 9.107341 5.507198 3.531345 9.498563 2.616705 3.215237 1.546703 3.230940 0.000000 5.151584 8.299189 5.019842 2.431710 8.622330 3.209576 3.016691 2.611165 2.579574 1.556323 0.000000 4.391964 6.820294 3.743696 1.351075 7.347668 3.231873 2.587027 3.339208 1.448969 2.578900 1.517838 0.000000 5.267540 5.295782 1.410119 2.842899 5.226446 3.630440 2.542802 4.628214 1.402618 4.513789 3.840205 2.437588 0.000000 4.137112 4.111114 2.452171 2.480335 5.434656 4.834573 3.871481 5.627358 2.473880 5.160426 4.328103 2.811270 1.441485 0.000000 2.808372 4.662517 3.751331 1.380334 6.659070 5.138628 4.331729 5.543562 2.815631 4.702134 3.714977 2.351637 2.460846 1.447965 0.000000 7.181636 5.572021 1.496544 5.085146 2.990180 5.050056 3.736295 6.312756 3.410825 6.590602 5.884370 4.644124 2.454865 3.214824 4.504033 0.000000 8.454584 5.924634 2.432056 6.481337 2.529506 5.944193 4.828980 7.354178 4.721970 7.801108 7.261954 6.035508 3.721967 4.402544 5.798191 1.528577 0.000000 4.646241 2.782926 2.880710 3.775905 4.891560 6.014281 5.055232 6.944077 3.790063 6.536859 5.753970 4.238415 2.514147 1.428699 2.502389 3.343363 4.168307 0.000000 9.375090 6.528029 3.828404 7.570694 1.484437 7.233927 6.001796 8.591414 5.928115 9.046717 8.369117 7.176019 4.973718 5.527940 6.859006 2.544216 1.544408 5.174760 0.000000 1.810283 4.086661 4.912346 2.444641 7.245773 6.529385 5.768399 6.855159 4.252125 5.863612 4.873751 3.671774 3.762416 2.460655 1.436839 5.529687 6.720109 2.836219 7.670019 0.000000 4.084908 1.823657 4.268910 4.219100 5.700499 7.180492 6.275480 7.961872 4.897470 7.344308 6.489826 5.025975 3.762310 2.424321 2.839163 4.630298 5.392234 1.389679 6.232807 2.419985 0.000000 2.761633 2.789205 5.141876 3.730627 6.852075 7.435464 6.608898 7.956547 5.117984 7.087218 6.151430 4.832389 4.284628 2.844105 2.481136 5.604874 6.575877 2.468080 7.424339 1.395516 1.422822 0.000000 8.766662 4.839140 4.730420 7.754451 1.478450 8.639513 7.378170 9.913653 6.805835 10.030675 9.185900 7.790503 5.556997 5.462315 6.702987 3.659174 3.078879 4.563619 2.475066 7.062296 5.138496 6.405302 0.000000 9.960672 6.951684 5.706852 8.644963 1.477908 9.156450 7.746616 10.355069 7.466149 10.622464 9.666557 8.475059 6.514876 6.730012 7.855853 4.259841 3.830189 6.231643 2.453065 8.393162 6.931049 7.999971 2.445140 0.000000 7.212819 8.247672 3.805703 4.426979 8.071786 1.107875 2.187236 2.190707 2.718092 2.891372 3.603294 3.365061 3.490621 4.554722 4.911256 5.102483 5.888713 5.624463 7.303048 6.226265 6.750014 7.042343 8.522577 9.326263 0.000000 8.538792 9.494639 4.419698 5.560791 8.231861 1.107963 2.171131 2.166184 3.478476 3.541677 4.211440 4.286485 4.388651 5.696871 6.147286 5.370570 6.056566 6.779173 7.289666 7.550993 8.018778 8.389237 8.941604 9.321104 1.775172 0.000000 7.502965 7.704119 2.370818 4.599755 5.927880 2.179750 1.103642 3.518748 2.134964 4.273728 4.096464 3.471682 2.590782 4.030354 4.813080 3.060732 3.935432 4.983769 5.110334 6.220279 6.309767 6.868336 6.692373 7.021453 2.612882 2.360277 0.000000 7.174986 8.520695 3.690414 4.167749 6.933134 2.180920 1.109652 2.735387 2.164703 3.349906 2.944443 2.880168 3.280463 4.524742 4.824794 4.197316 5.363681 5.754473 6.334804 6.239182 6.924264 7.163328 7.813261 7.865147 3.085254 2.604512 1.783542 0.000000 8.175033 10.404768 6.067565 5.441026 10.154847 2.172409 3.548731 1.108519 4.307303 2.173555 3.545751 4.308029 5.512700 6.488956 6.407381 7.187781 8.113845 7.754355 9.402150 7.669412 8.757975 8.753367 10.768329 11.279702 2.520660 2.446503 4.315079 3.748571 0.000000 7.941684 10.280415 5.725015 5.045435 9.408737 2.173119 2.852424 1.110858 3.771933 2.172674 2.848172 3.775378 5.124056 6.188608 6.096643 6.558880 7.635264 7.535106 8.738659 7.428168 8.577458 8.563547 10.202116 10.384197 3.096210 2.486435 3.723025 2.528734 1.775691 0.000000 6.604624 10.042636 6.602484 4.269769 10.525440 3.541601 4.216090 2.166360 4.283886 1.107546 2.169364 3.477606 5.580258 6.150240 5.538837 7.646081 8.879641 7.535567 10.094133 6.585512 8.259542 7.874496 11.083839 11.608968 3.865553 4.324557 5.281588 4.178083 2.449321 2.485039 0.000000 5.796080 8.650561 5.448588 3.409386 9.609768 2.892751 3.610922 2.190816 3.369701 1.107875 2.187102 2.717896 4.439197 4.916224 4.435320 6.690004 7.830094 6.205288 9.172355 5.495525 6.934159 6.660560 9.987649 10.828211 2.727337 3.866015 4.574432 4.033566 2.520555 3.095838 1.774349 0.000000 5.897914 8.868772 5.222778 3.181442 8.516300 3.341140 2.938917 2.730092 2.866344 2.180215 1.110051 2.166996 4.182195 4.847492 4.382135 5.869040 7.261728 6.264235 8.236904 5.579462 7.080971 6.820270 9.242875 9.438946 4.023747 4.170494 3.982028 2.460219 3.745169 2.523272 2.605229 3.085729 0.000000 4.599768 8.469402 5.841348 2.427382 9.277422 4.271616 4.090335 3.526496 3.450240 2.191601 1.102841 2.114646 4.550567 4.736674 3.807375 6.667173 8.093485 6.121790 9.161568 4.709875 6.646411 6.074353 9.774067 10.295213 4.569338 5.281654 5.151013 3.982141 4.328447 3.730788 2.380946 2.623076 1.785508 0.000000 6.610434 4.827112 2.146674 4.893616 2.645726 5.770296 4.391175 6.902451 3.734469 6.958760 6.059487 4.725092 2.641542 2.912603 4.131169 1.105037 2.184757 2.820405 2.793202 4.953734 3.935789 4.898792 3.161318 3.903327 5.801364 6.228706 3.915523 4.775828 7.836233 7.149897 7.986070 7.032674 6.082681 6.696522 0.000000 7.552088 6.538888 2.127199 5.224262 3.375978 4.805848 3.377963 5.988215 3.360361 6.381010 5.631818 4.590171 2.826706 3.803226 4.900253 1.109211 2.192683 4.215711 2.839407 6.035399 5.476914 6.296372 4.369568 4.374697 5.097151 5.038892 2.695549 3.574586 6.909195 6.053688 7.381866 6.661438 5.414428 6.461969 1.796084 0.000000 8.307645 5.214957 2.619853 6.588335 2.864481 6.335046 5.349730 7.760705 5.050409 8.107697 7.624030 6.297902 3.871875 4.295992 5.740431 2.160383 1.105970 3.769439 2.198460 6.517200 4.902526 6.196751 2.846024 4.271149 6.088772 6.518403 4.526409 6.032933 8.465770 8.177312 9.208030 7.986821 7.773665 8.404910 2.546355 3.094798 0.000000 9.101919 6.830031 2.672319 6.881679 3.463034 5.564966 4.628302 7.045286 4.841885 7.694616 7.346066 6.251277 4.055075 4.981084 6.352912 2.166913 1.106317 4.925625 2.170354 7.399468 6.222295 7.368618 4.076608 4.604871 5.527634 5.491442 3.604749 5.189200 7.709966 7.312431 8.764203 7.746734 7.310547 8.270696 3.094493 2.514128 1.771164 0.000000 5.737734 2.931100 2.548204 4.661023 4.182432 6.151830 5.182514 7.269316 4.149013 7.078028 6.401260 4.895471 2.755468 2.187323 3.487575 2.848501 3.326124 1.092302 4.351626 3.927928 2.170734 3.460941 3.762297 5.598773 5.742711 6.771407 4.877645 5.934721 8.043915 7.849431 8.129638 6.766467 6.833831 6.902056 2.453292 3.878876 2.766572 4.106779 0.000000 10.309373 7.036900 4.608889 8.541209 2.166530 7.948180 6.833615 9.372072 6.839921 9.909349 9.331062 8.135193 5.859817 6.407353 7.787949 3.501038 2.178530 5.934044 1.121571 8.564799 6.952709 8.225490 2.747820 2.829274 7.950636 7.906858 5.870000 7.225651 10.112088 9.552276 10.971564 9.987574 9.225209 10.154515 3.813386 3.849400 2.511513 2.485188 5.000679 0.000000 9.758816 7.416581 4.168484 7.760557 2.099533 7.130672 5.855363 8.431264 5.980953 8.982620 8.287576 7.233404 5.242259 5.968251 7.215250 2.816437 2.174840 5.841177 1.107857 8.131346 6.951100 8.038098 3.401345 2.564282 7.362038 7.100880 4.955328 6.013334 9.261910 8.441024 9.985661 9.237790 8.011768 9.112617 3.182774 2.660667 3.100675 2.473684 5.133220 1.789077 0.000000 2.892366 2.914227 6.208854 4.612612 7.601596 8.480445 7.683712 8.937617 6.184169 7.983306 7.042592 5.801930 5.377111 3.936532 3.471895 6.613830 7.523141 3.451122 8.289053 2.169545 2.192823 1.092512 7.032435 8.677536 8.065040 9.450477 7.960182 8.216500 9.711820 9.550770 8.704639 7.520500 7.731203 6.847810 5.846678 7.318347 7.088265 8.355761 4.356184 9.055485 8.939067 0.000000 8.017892 4.000796 4.015295 7.018964 2.135708 7.983238 6.809339 9.259519 6.135767 9.319909 8.545650 7.101647 4.808997 4.625768 5.910362 3.224962 2.750974 3.626424 2.751062 6.263558 4.245624 5.583243 1.103535 3.404528 7.759606 8.348149 6.173222 7.365121 10.077732 9.647114 10.387237 9.184872 8.715048 9.125942 2.741249 4.139024 2.221891 3.770001 2.745763 3.106841 3.768691 6.251399 0.000000 9.758243 5.462466 5.456729 8.740973 2.175305 9.337626 8.153592 10.683765 7.679739 10.887554 10.130166 8.736169 6.421478 6.384598 7.675844 4.448953 3.532327 5.424818 2.796302 8.028598 5.979528 7.304828 1.119970 2.804007 9.174115 9.552871 7.381123 8.632928 11.484943 10.994164 11.959906 10.811372 10.196211 10.760744 4.131825 5.157792 3.178220 4.359510 4.521130 2.598010 3.756873 7.892865 1.798398 0.000000 8.606451 4.606263 5.422243 7.931578 2.118404 9.320475 8.001451 10.507606 7.287504 10.491943 9.528035 8.121046 6.040934 5.732464 6.825462 4.358716 4.050961 4.763203 3.420068 6.994503 5.072963 6.236595 1.104033 2.646590 9.219707 9.707661 7.417140 8.378671 11.408387 10.780030 11.513757 10.452116 9.591006 10.013445 3.630816 5.018318 3.835775 5.095369 4.141732 3.764071 4.208624 6.733227 1.779339 1.801194 0.000000 9.768669 6.742025 6.257070 8.758484 2.121561 9.768762 8.311735 10.890859 7.869885 11.019785 9.953587 8.738642 6.891810 6.904407 7.912253 4.846934 4.629182 6.330589 3.406159 8.284891 6.831131 7.813017 2.668773 1.104538 9.930483 10.030125 7.688561 8.400934 11.857506 10.922729 11.981014 11.214952 9.746702 10.481988 4.260561 5.003787 4.959966 5.512535 5.814879 3.833481 3.579951 8.383955 3.650325 3.136622 2.390289 0.000000 10.947162 7.558600 6.421950 9.626702 2.180078 9.890582 8.545191 11.159505 8.346021 11.509059 10.627966 9.426507 7.361627 7.610029 8.804278 5.021692 4.287937 7.022177 2.798942 9.334190 7.716356 8.865638 2.792004 1.120075 10.022362 9.972775 7.736267 8.708311 12.038836 11.205260 12.516387 11.687479 10.410027 11.297188 4.790399 5.184308 4.629438 4.932733 6.280147 2.718748 2.964546 9.519861 3.826764 2.689055 3.080809 1.798307 0.000000 10.168921 7.704709 5.797679 8.642417 2.123411 8.908600 7.470664 10.048871 7.340767 10.388104 9.419560 8.350930 6.564343 6.944084 8.009505 4.302833 4.041868 6.664109 2.681222 8.667426 7.462250 8.440767 3.399635 1.104727 9.205560 9.016190 6.757144 7.448198 10.988872 9.965414 11.332993 10.702577 9.071502 10.074632 4.071274 4.132028 4.721087 4.672154 6.108137 3.189628 2.311786 9.177123 4.235259 3.821136 3.643973 1.787483 1.800152 0.000000 C19H24Cl2N2O 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 0 343.12209999999976 AuxInfo=1/0/N:23,24,8,6,10,17,7,11,19,16,18,22,21,9,14,20,12,15,13,2,1,4,5,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ClClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s4s9s11;s3s9;s13;s4s14;s3;s16;s14;s5s17;s1s15;s2s18;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2027581 0.1411240 0.0909639 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= 20100 NPrTT= 99364 LenC2= 16707 LenP2D= 50519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.18D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 288 288 288 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1841.43231283575 -1841.52938967285 -0.097076837098 -1841.80814288839 -0.278753215543 -1841.80196448685 0.006178401541 -1841.83388388810 -0.031919401249 -1841.84037599855 -0.006492110455 -1841.84060699683 -0.000230998276 -1841.84066431667 -0.000057319844 -1841.84066616250 -0.000001845828 -1841.84082590651 -0.000159744005 -1841.84082581128 0.000000095228 -1841.84082619584 -0.000000384560 -1841.84082660875 -0.000000412915 -1841.84082662530 -0.000000016543 -1841.84082662730 -0.000000001999 -1841.84082662753 -0.000000000238 -1841.84082662751 0.000000000022 -1841.84082662758 -0.000000000067 -1841.84082663 18 1.834563152502e+03 -8.990993170209e+03 2.983931380175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134794. IVT= 300654 IEndB= 300654 NGot= 4160749568 MDV= 3085800935 LenX= 3085800935 LenY= 3085708078 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= 46360 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088848319. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.86D+02 1.10D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.79D+02 2.60D+00. 144 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.09D+00 1.38D-01. 144 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.12D-03 2.87D-03. 84 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.26D-07 3.08D-05. 9 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.35D-11 2.06D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.20D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.378 31.416 299.992 -29.808 4.298 159.294 516.617 57.836 547.604 -96.414 6.866 284.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4413.700S Wed May 3 08:23:33 2017 -100.70974 -100.70051 -18.78658 -13.99779 -13.99635 -9.97838 -9.97662 -9.97473 -9.95748 -9.95328 -9.95043 -9.93864 -9.93285 -9.92979 -9.92679 -9.92673 -9.91527 -9.91430 -9.90530 -9.90459 -9.89845 -9.89612 -9.89597 -9.89505 -9.18872 -9.17936 -7.01451 -7.00544 -7.00073 -7.00040 -6.99159 -6.99050 -0.96331 -0.87592 -0.84168 -0.82051 -0.79002 -0.75918 -0.75436 -0.72713 -0.70803 -0.69396 -0.69283 -0.66404 -0.64140 -0.63644 -0.62143 -0.59307 -0.57221 -0.56453 -0.54297 -0.53135 -0.51594 -0.50776 -0.49446 -0.47283 -0.45853 -0.44367 -0.43886 -0.43021 -0.42517 -0.41299 -0.40785 -0.40234 -0.39926 -0.39627 -0.39359 -0.39002 -0.37788 -0.37243 -0.36580 -0.36025 -0.35383 -0.35116 -0.34641 -0.33831 -0.33654 -0.33011 -0.32821 -0.32337 -0.31329 -0.30940 -0.30612 -0.30260 -0.29998 -0.28690 -0.28467 -0.27780 -0.27660 -0.27160 -0.26286 -0.24885 -0.23101 -0.22643 -0.20753 -0.20522 -0.16790 -0.09048 -0.06061 -0.03329 -0.02649 0.00529 0.02265 0.04352 0.06019 0.07642 0.08654 0.09337 0.09846 0.10069 0.10683 0.10925 0.11194 0.11920 0.12392 0.12550 0.12934 0.13353 0.13840 0.13998 0.14202 0.14488 0.14815 0.16142 0.16555 0.16653 0.16919 0.17133 0.17326 0.17763 0.18552 0.18834 0.19066 0.19888 0.20474 0.20771 0.21106 0.21758 0.21985 0.22390 0.23031 0.23485 0.23826 0.24264 0.24640 0.25074 0.25823 0.26419 0.27204 0.27425 0.27928 0.28640 0.29039 0.29330 0.29548 0.30824 0.31430 0.31665 0.31868 0.32289 0.33390 0.33873 0.34096 0.34344 0.35420 0.35681 0.35963 0.36274 0.36821 0.37116 0.37614 0.38538 0.38757 0.39043 0.39149 0.39447 0.40051 0.40499 0.40809 0.42092 0.42475 0.42669 0.43616 0.44391 0.45102 0.45732 0.46078 0.48174 0.49120 0.49591 0.50370 0.50605 0.51610 0.52882 0.53477 0.54148 0.55523 0.56582 0.57473 0.58665 0.60310 0.60701 0.61753 0.62657 0.64531 0.64730 0.65911 0.67163 0.68491 0.68969 0.69399 0.70326 0.71638 0.72824 0.74563 0.77518 0.79150 0.80516 0.81629 0.84669 0.85210 0.85951 0.87405 0.88382 0.90455 0.91458 0.91752 0.93136 0.95016 0.95707 0.96047 0.97238 0.97455 0.99219 0.99645 1.01348 1.01941 1.02698 1.04161 1.05713 1.06002 1.07577 1.08640 1.10020 1.10825 1.11530 1.12181 1.13056 1.13225 1.13892 1.14508 1.15549 1.15969 1.16869 1.18703 1.20584 1.22052 1.22641 1.24177 1.26514 1.27949 1.28537 1.29988 1.30929 1.32998 1.39249 1.41074 1.43513 1.46290 1.48629 1.51681 1.76754 5.86847 5.88397 5.90059 5.90548 5.91754 5.92799 8.80307 8.87897 22.28482 22.46493 22.49031 22.51542 22.53311 22.53570 22.58315 22.59032 22.60524 22.60778 22.63114 22.65518 22.66068 22.67859 22.68180 22.69289 22.70400 22.77358 22.79746 31.51335 31.56938 41.56510 217.70163 217.79161 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 Cl Cl O 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 -0.013736 -0.056401 -0.297124 0.012324 -0.102289 -0.389693 -0.551802 -0.387515 0.226061 -0.395525 -0.505124 -0.010590 0.148391 0.291759 0.005198 -0.275593 -0.445602 -0.308535 -0.342449 -0.237940 -0.147743 -0.260934 -0.620263 -0.606007 0.214604 0.205930 0.237390 0.198426 0.207237 0.185487 0.209481 0.215932 0.197631 0.245070 0.258154 0.204253 0.221750 0.222919 0.273110 0.197567 0.207019 0.281430 0.229841 0.191982 0.227908 0.225072 0.189265 0.223675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O N N C C C C C C C C C C C C C C C C C C C -0.013736 -0.056401 -0.297124 0.012324 -0.102289 0.030841 -0.115986 0.005209 0.226061 0.029888 -0.062423 -0.010590 0.148391 0.291759 0.005198 0.186814 -0.000934 -0.035425 0.062137 -0.237940 -0.147743 0.020497 0.029468 0.032005 0.00000 9.35116970e-01 -1.89775217e+00 1.12174339e-01 3.04378254e+02 3.14156769e+01 2.99992228e+02 -2.98081769e+01 4.29774694e+00 1.59293555e+02 -23.5636 -8.1357 -6.1799 -0.0010 0.0010 0.0012 5.2868 9.5872 27.1156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.2317 6.3849 26.9178 38.4220 51.4533 57.2388 72.2186 115.3636 123.0337 130.5959 142.5410 167.1258 178.9770 191.0134 202.5161 218.5837 222.0211 234.3365 253.6742 269.8580 288.4577 301.9000 314.0995 332.1421 336.5240 353.3456 365.9495 392.7401 394.6088 414.3714 421.0488 478.7572 496.0185 505.5065 520.3092 551.0288 569.2490 592.3348 611.2625 677.7766 688.0000 728.1017 739.4792 741.1974 786.7661 801.9349 815.1624 829.4849 830.7066 853.4131 862.6306 870.3032 884.4231 888.1673 906.9279 944.0847 954.4624 961.3009 963.1922 1033.2226 1041.1801 1046.4795 1063.5719 1070.2976 1071.4491 1083.8439 1089.8956 1104.6095 1115.2933 1132.3110 1134.1432 1137.9508 1151.0211 1186.4071 1204.6756 1216.3760 1217.7156 1248.6995 1250.1406 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