Gaussian 09 GINC-KIMIK2029 CBGUSER 000029290 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 335.74539999999973 0 1 AuxInfo=1/0/N:23,24,19,20,7,5,9,6,10,22,18,16,15,17,21,8,13,11,14,12,1,3,4,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:51ClSN2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s4s15;s13;s14;s4;s4;s1s17;s18s21;s19;s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s19;s19;s20;s20;s18;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7355.inp" -scrdir="/scratch/" chk=000029290.chk nprocshared=4 mem=7GB #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 000029290 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 21 12 15 11 14 16 19 20 6 7 25 26 8 27 28 9 29 30 11 12 10 31 32 11 33 34 13 14 17 18 16 35 36 37 38 21 39 22 44 23 40 41 24 42 43 22 45 46 47 48 49 50 51 1.7204 1.825 1.8068 1.3599 1.3447 1.4599 1.4866 1.4636 1.5289 1.5282 1.0977 1.0971 1.5039 1.0986 1.0901 1.5281 1.0971 1.0973 1.392 1.3976 1.5276 1.097 1.0975 1.5054 1.0978 1.0965 1.4003 1.405 1.4058 1.3924 1.5237 1.0955 1.0908 1.0983 1.0953 1.3918 1.0858 1.397 1.0885 1.5147 1.0946 1.0968 1.5147 1.0921 1.097 1.3892 1.087 1.0954 1.0943 1.0959 1.0956 1.0943 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 12 11 16 16 19 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 11 7 7 7 10 10 31 9 9 9 11 11 33 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 35 4 4 4 15 15 37 13 13 21 14 14 22 4 4 4 23 23 40 4 4 4 24 24 42 1 1 17 18 18 21 19 19 19 46 46 47 20 20 20 49 49 50 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 14 19 20 20 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 11 12 12 10 31 32 31 32 32 11 33 34 33 34 34 8 10 10 8 13 13 14 17 17 13 18 18 16 35 36 35 36 36 15 37 38 37 38 38 21 39 39 22 44 44 23 40 41 40 41 41 24 42 43 42 43 43 17 22 22 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 100.4061 119.4987 111.5147 110.5064 111.309 113.9744 108.0126 110.7062 107.1568 110.1315 106.5003 113.0566 109.9918 106.8349 108.1884 114.5838 103.7574 114.8771 109.5927 108.0844 109.5875 108.0966 106.2296 122.7472 120.1533 117.0993 113.7471 110.0342 107.3365 110.7755 107.9973 106.6205 113.088 108.0372 111.2728 108.335 109.8163 105.983 122.846 115.4865 121.6675 119.9149 119.1017 120.9708 117.8849 121.7564 120.3586 121.6992 120.141 118.1599 110.345 109.6167 104.0806 110.9079 112.8515 108.8006 109.852 110.7286 110.6387 110.6507 106.9973 107.8908 120.4029 122.6721 116.9246 121.5938 119.7922 118.614 111.4911 109.9776 111.0885 106.3508 109.8601 107.9007 111.4934 111.9063 111.8598 103.3381 110.0301 107.8325 120.3928 120.086 119.5212 119.9636 119.1182 120.9182 111.7765 112.4242 109.5857 108.9905 107.2916 106.5115 111.7641 112.4245 109.7469 108.8431 107.3103 106.4914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 15 12 12 12 14 14 11 11 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 12 12 6 6 11 11 7 7 7 31 31 31 32 32 32 9 9 33 33 34 34 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 35 35 35 36 36 36 13 13 39 39 14 14 44 44 4 4 4 40 40 40 41 41 41 4 4 4 42 42 42 43 43 43 1 1 17 17 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 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 12 12 15 15 15 11 11 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 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 18 18 18 18 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 8 13 16 35 36 8 10 13 18 15 37 38 15 37 38 23 40 41 23 40 41 24 42 43 24 42 43 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 11 12 11 12 11 12 10 31 32 10 31 32 10 31 32 3 10 3 10 2 13 2 13 11 33 34 11 33 34 11 33 34 3 8 3 8 3 8 14 17 14 17 3 18 3 18 21 39 21 39 22 44 22 44 4 37 38 4 37 38 4 37 38 1 22 1 22 21 45 21 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 45 18 45 88.7277 -89.9933 -179.9955 -57.5687 58.6711 0.2108 -179.7554 0.0586 -179.9768 -178.4856 58.9981 -60.5747 57.1483 -65.368 175.0592 56.0909 173.8048 -66.8077 -179.9951 -62.2812 57.1062 -175.515 -60.3275 60.8013 60.0012 175.1887 -63.6825 79.0928 -41.9611 -153.9528 -161.9552 76.9908 -35.0009 -45.7114 -166.7654 81.2429 -65.4819 58.3869 173.7474 175.0807 -61.0505 54.31 59.6284 -176.5028 -61.1423 -63.1849 116.9994 58.8852 -120.9305 174.0728 -5.7429 65.6703 -59.2828 -174.9264 -58.2013 176.8457 61.202 -173.5657 61.4812 -54.1624 179.7751 -0.2608 -0.4039 179.5602 1.4676 -179.8358 -178.3583 0.3383 -80.0335 160.0689 44.1219 44.5221 -75.3755 168.6775 160.9396 41.042 -74.905 -116.0503 63.9831 3.6765 -176.2901 119.0016 -60.965 178.6126 -1.4578 -0.0944 179.8351 -0.113 179.9218 179.9564 -0.0088 -179.917 -0.1565 0.0108 179.7714 -179.9646 0.0264 0.0012 179.9922 -179.9793 -57.417 59.8734 58.3554 -179.0822 -61.7919 -64.0134 58.549 175.8393 179.9437 -0.0049 0.1697 -179.7789 0.0045 -179.9922 -179.9865 0.0167 48.844 -74.1083 167.6518 -71.0351 166.0127 47.7727 172.4422 49.49 -68.7499 49.0969 -73.6529 168.0256 -71.2644 165.9858 47.6643 173.8112 51.0614 -67.2601 -179.9514 0.0453 -0.0027 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 306 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 51 51 51 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= 21321 NPrTT= 104779 LenC2= 17727 LenP2D= 53001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.13D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00419 0.00464 0.00593 0.00607 0.00639 0.00677 0.00720 0.00859 0.01006 0.01227 0.01423 0.01585 0.01698 0.01842 0.02059 0.02073 0.02129 0.02152 0.02157 0.02175 0.02187 0.02214 0.02244 0.02299 0.02691 0.03006 0.03931 0.04181 0.04299 0.04474 0.04575 0.04719 0.04760 0.04895 0.04943 0.05338 0.05431 0.05528 0.05579 0.05618 0.05662 0.05724 0.05742 0.05759 0.05979 0.06074 0.06435 0.07211 0.08186 0.08625 0.08690 0.08809 0.09163 0.09469 0.09566 0.09607 0.09784 0.10196 0.11310 0.12523 0.12658 0.12854 0.12942 0.13127 0.13267 0.14160 0.15160 0.15908 0.15964 0.16000 0.16001 0.16023 0.16047 0.16051 0.16133 0.16649 0.19291 0.20326 0.21170 0.21678 0.22090 0.22493 0.22719 0.23447 0.23807 0.24339 0.24741 0.24806 0.24980 0.25013 0.25064 0.25185 0.26357 0.28170 0.28812 0.29114 0.29234 0.29621 0.30422 0.30824 0.30984 0.31199 0.31526 0.31821 0.33501 0.33834 0.33904 0.33930 0.33945 0.33972 0.34002 0.34007 0.34009 0.34021 0.34057 0.34064 0.34126 0.34143 0.34169 0.34187 0.34204 0.34258 0.34299 0.34326 0.34390 0.34579 0.34760 0.34808 0.34990 0.35144 0.35176 0.35875 0.36873 0.37494 0.39628 0.42090 0.42795 0.43359 0.45212 0.45358 0.45525 0.46345 0.46971 0.48828 0.52012 0.54370 RFO step: Lambda=-7.03555907D-08. 1 2 0.00101593 0.00000094 0.00000077 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.45515 3.49676 3.63284 2.54811 2.61863 2.79812 2.80859 2.81385 2.94614 2.92177 2.09315 2.09356 2.86777 2.09657 2.08465 2.92161 2.09870 2.09504 2.74991 2.66013 2.94332 2.09399 2.09324 2.87124 2.08465 2.09734 2.73122 2.73568 2.70504 2.70432 2.91053 2.08010 2.08200 2.10937 2.08864 2.62912 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2.70500 2.70432 2.91060 2.08014 2.08198 2.10934 2.08864 2.62915 2.06669 2.63943 2.06718 2.91166 2.08804 2.11492 2.91062 2.09011 2.11397 2.69019 2.06641 2.08587 2.08918 2.09013 2.08600 2.08848 2.08972 1.76426 2.07065 1.99206 1.97121 1.98827 1.99405 1.88531 1.90702 1.89091 1.92255 1.85875 1.98923 1.89050 1.90436 1.91289 1.89359 1.86968 2.01435 1.89427 1.89997 1.89468 1.89910 1.85503 2.07887 2.14664 2.05766 2.00165 1.92280 1.88947 1.90468 1.88256 1.85673 1.99164 1.91417 1.89752 1.85528 1.92695 1.87466 2.15505 2.01820 2.10992 2.10470 2.08349 2.09439 2.04797 2.16139 2.07382 2.13907 2.05819 2.08584 1.92143 1.88087 1.86952 1.93553 1.94825 1.90585 1.91607 1.96018 1.90857 1.91677 1.90504 1.85575 2.08269 2.08612 2.11396 2.11272 2.05171 2.11874 1.97012 1.87785 1.94394 1.89350 1.91653 1.85732 1.97382 1.88178 1.93892 1.89420 1.91766 1.85254 2.07661 2.06231 2.14425 2.06624 2.11821 2.09868 1.92136 1.95349 1.92778 1.88409 1.89889 1.87658 1.92286 1.95474 1.92480 1.88378 1.89827 1.87774 2.03440 -1.14432 2.42464 -1.74555 0.30319 -0.03337 3.10317 -0.01001 -3.13800 -2.44665 1.69871 -0.35706 1.52867 -0.60916 -2.66492 1.28462 -2.91003 -0.88081 -2.69891 -0.61038 1.41884 -2.65743 -0.56312 1.45991 1.31603 -2.87285 -0.84982 1.42519 -0.70887 -2.73858 -2.75262 1.39650 -0.63321 -0.73728 -2.87134 1.38213 -1.06503 1.06543 3.07747 3.11590 -1.03682 0.97522 1.08909 -3.06363 -1.05160 -1.18356 1.95291 0.93815 -2.20856 2.97425 -0.17246 1.06958 -1.08725 -3.11096 -1.06067 3.06568 1.04198 -3.07246 1.05390 -0.96981 -3.11334 0.03356 0.03311 -3.10317 -0.02159 -3.12582 3.11494 0.01071 -1.40225 2.80196 0.75692 0.76423 -1.31474 2.92340 2.77447 0.69550 -1.34953 -2.01052 1.12616 0.10148 -3.04502 2.12944 -1.01707 3.12897 -0.01580 -0.04953 3.08889 0.05086 -3.10454 -3.08771 0.04007 3.10374 -0.06850 -0.04108 3.06986 3.11587 -0.02053 -0.01255 3.13424 -3.08825 -0.92488 1.10319 1.11500 -3.00482 -0.97675 -1.01439 1.14897 -3.10614 -3.13270 0.01499 0.04004 -3.09545 -0.01389 3.13909 3.12231 -0.00790 1.02338 -1.07210 3.12075 -1.05610 3.13160 1.04127 -3.07938 1.10833 -0.98201 1.01755 -1.07938 3.11321 -1.06963 3.11662 1.02602 -3.08820 1.09806 -0.99254 -3.12255 0.00779 0.01300 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.006898 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.202426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 21 12 15 11 14 16 19 20 6 7 25 26 8 27 28 9 29 30 11 12 10 31 32 11 33 34 13 14 17 18 16 35 36 37 38 21 39 22 44 23 40 41 24 42 43 22 45 46 47 48 49 50 51 1.8284 1.8504 1.9224 1.3484 1.3857 1.4807 1.4862 1.489 1.559 1.5461 1.1076 1.1079 1.5176 1.1095 1.1031 1.546 1.1106 1.1086 1.4552 1.4077 1.5575 1.1081 1.1077 1.5194 1.1031 1.1099 1.4453 1.4477 1.4314 1.4311 1.5402 1.1007 1.1017 1.1162 1.1053 1.3913 1.0936 1.3967 1.0939 1.5408 1.1049 1.1192 1.5402 1.106 1.1187 1.4236 1.0935 1.1038 1.1055 1.1061 1.1039 1.1052 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 12 11 16 16 19 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 11 7 7 7 10 10 31 9 9 9 11 11 33 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 35 4 4 4 15 15 37 13 13 21 14 14 22 4 4 4 23 23 40 4 4 4 24 24 42 1 1 17 18 18 21 19 19 19 46 46 47 20 20 20 49 49 50 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 14 19 20 20 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 11 12 12 10 31 32 31 32 32 11 33 34 33 34 34 8 10 10 8 13 13 14 17 17 13 18 18 16 35 36 35 36 36 15 37 38 37 38 38 21 39 39 22 44 44 23 40 41 40 41 41 24 42 43 42 43 43 17 22 22 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 101.0879 118.6408 114.13 112.9189 113.9337 114.2528 108.0191 109.2628 108.3431 110.1524 106.4987 113.978 108.3203 109.1097 109.5953 108.495 107.125 115.4097 108.5364 108.86 108.5611 108.8101 106.2831 119.1084 122.9967 117.8943 114.6883 110.1662 108.2601 109.1313 107.8599 106.3818 114.1211 109.6704 108.7206 106.3003 110.4025 107.4066 123.4733 115.6363 120.8897 120.5899 119.3738 120.0017 117.3392 123.8388 118.8218 122.5605 117.9226 119.5124 110.0954 107.7607 107.1113 110.9056 111.6211 109.1983 109.7822 112.3084 109.3567 109.8176 109.157 106.3241 119.3247 119.5258 121.1256 121.0496 117.5495 121.4003 112.8751 107.6031 111.38 108.4879 109.8058 106.4161 113.1111 107.8072 111.0954 108.5169 109.8737 106.1418 118.9818 118.1554 122.8619 118.3834 121.3702 120.2431 110.0845 111.9314 110.4517 107.9495 108.8003 107.5177 110.1736 112.0102 110.2717 107.9388 108.759 107.5812 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 12 12 12 14 14 11 11 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 12 12 6 6 11 11 7 7 7 31 31 31 32 32 32 9 9 33 33 34 34 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 35 35 35 36 36 36 13 13 39 39 14 14 44 44 4 4 4 40 40 40 41 41 41 4 4 4 42 42 42 43 43 43 1 1 17 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 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 12 12 15 15 15 11 11 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 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 18 18 18 18 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 8 13 16 35 36 8 10 13 18 15 37 38 15 37 38 23 40 41 23 40 41 24 42 43 24 42 43 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 11 12 11 12 11 12 10 31 32 10 31 32 10 31 32 3 10 3 10 2 13 2 13 11 33 34 11 33 34 11 33 34 3 8 3 8 3 8 14 17 14 17 3 18 3 18 21 39 21 39 22 44 22 44 4 37 38 4 37 38 4 37 38 1 22 1 22 21 45 21 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 45 18 116.5745 -65.5639 138.8664 -100.0583 17.3223 -1.9072 177.7975 -0.575 -179.7961 -140.1609 97.3589 -20.426 87.6163 -34.864 -152.6489 73.5855 -166.7487 -50.4776 -154.6803 -35.0145 81.2566 -152.3518 -32.3685 83.5373 75.329 -164.6876 -48.7819 81.6603 -40.6101 -156.9048 -157.7075 80.0221 -36.2726 -42.238 -164.5084 79.1969 -61.0247 61.0464 176.3265 178.5235 -59.4054 55.8746 62.3952 -175.5337 -60.2537 -67.8106 111.8972 53.7566 -126.5355 170.4144 -9.8778 61.281 -62.2983 -178.2468 -60.7769 175.6438 59.6952 -176.0436 60.3772 -55.5714 -178.3826 1.9276 1.8947 -177.7951 -1.2528 -179.101 178.4584 0.6102 -80.339 160.5409 43.3745 43.7912 -75.329 167.5046 158.968 39.8478 -77.3185 -115.1987 64.5143 5.8118 -174.4752 121.9992 -58.2878 179.2943 -0.8867 -2.8314 176.9876 2.9102 -177.8806 -176.9182 2.291 177.8315 -3.9302 -2.352 175.8863 178.532 -1.1702 -0.7137 179.5842 -176.9417 -52.996 63.2017 63.8849 -172.1695 -55.9717 -58.124 65.8216 -177.9807 -179.4887 0.8603 2.302 -177.3491 -0.7979 179.8572 178.8927 -0.4522 58.6399 -61.423 178.8106 -60.5145 179.4226 59.6562 -176.4361 63.501 -56.2653 58.2428 -61.919 178.3044 -61.3336 178.5045 58.7279 -176.9808 62.8574 -56.9192 -178.9104 0.4421 0.7433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.07533 0.00105 0.03067 0.05621 0.09032 -0.10637 -0.02479 0.05992 -0.07607 -0.07284 0.01936 -0.12942 -0.00370 -0.08368 0.00226 -0.03058 -0.01870 0.01092 -0.06235 -0.00024 -0.00132 0.00709 -0.01390 -0.00110 0.00158 -0.00012 0.00107 0.00843 -0.00116 0.00029 -0.00202 -0.00504 0.00337 0.00896 0.02003 0.01452 0.00898 0.01669 -0.03110 0.00217 0.01348 0.01682 0.01513 0.00065 -0.01491 0.05188 0.05794 0.02003 -0.00292 -0.00218 0.00184 0.00672 -0.03382 -0.03217 0.03460 -0.00203 -0.00450 0.02165 -0.02532 -0.01648 0.02901 -0.00619 0.04063 -0.01116 0.04224 0.07105 -0.00984 -0.00582 -0.02080 -0.02654 -0.00020 0.05213 0.01621 -0.03600 0.01615 0.00013 -0.00859 0.01399 -0.00861 0.01323 0.00400 -0.02599 0.00669 0.01070 0.00597 -0.00494 0.03174 -0.03169 -0.05581 0.01605 0.01537 0.05194 -0.00424 -0.02451 -0.04853 0.00174 0.01692 0.03239 -0.02552 0.04439 0.01362 -0.01978 -0.00337 -0.00285 0.00701 -0.02226 0.00147 -0.00132 -0.02759 -0.02468 0.00568 -0.03475 -0.06367 0.04464 -0.04761 0.00061 0.01004 -0.01225 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0.00004 -0.00093 0.00011 0.00025 0.00008 0.00000 0.00001 0.00000 -0.00011 0.00000 0.00001 0.00001 0.00002 0.00006 -0.00001 0.00020 0.00012 0.00001 0.00009 0.00006 -0.00023 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00068 0.00340 0.00000 0.00013 0.00000 0.00001 -0.00001 -0.00029 0.00007 -0.00003 -0.00017 -0.00184 0.00001 -0.00016 0.00012 -0.00030 -0.00112 0.00010 0.00170 -0.00025 0.00514 0.00368 -0.00328 -0.00317 -0.00054 -0.00216 0.02350 0.01550 -0.00117 -0.00111 0.00124 0.01503 0.00002 0.00401 0.00406 -0.02229 -0.00889 -0.00464 0.01258 0.00904 -0.02073 -0.00327 -0.00026 -0.01729 0.01866 -0.00675 0.00993 0.04250 -0.00054 0.02090 0.04110 0.06084 -0.07965 -0.02226 0.04959 -0.07060 -0.07740 0.03441 -0.11689 -0.01928 -0.05011 -0.00083 -0.01126 -0.01062 0.01086 -0.05345 -0.00061 -0.00080 0.00576 -0.01148 -0.00123 0.00161 -0.00024 0.00030 0.03624 0.00158 0.00199 -0.00221 -0.01206 0.00745 0.01376 0.06649 0.13007 0.15812 0.17680 -0.45032 0.00032 -0.19443 -0.16424 -0.14352 -0.03863 -0.08179 0.19933 0.51273 0.53614 -0.44912 -0.04614 0.30913 -0.03402 -0.34810 -0.60040 0.34717 -0.11718 -0.28672 0.17495 -0.39677 -0.25662 0.44704 -0.18228 0.46262 -0.52107 0.63346 0.99453 -0.20357 0.02389 -0.09470 -0.27906 -0.02187 0.72189 0.24096 -0.24597 0.36137 0.04547 -0.17147 -0.16890 -0.26835 0.11910 0.00046 0.14407 -0.01738 0.03747 -0.02252 -0.03380 0.05722 -0.09974 -0.19297 0.10331 0.15246 0.22665 0.06491 -0.12713 -0.48748 -0.08955 0.24354 0.50570 -0.28658 0.33638 0.16723 -0.17783 0.01880 -0.00853 -0.01561 -0.05446 0.05507 -0.03879 -0.17644 -0.19401 0.01513 -0.27104 -0.54297 0.48574 -0.41242 -0.07349 0.14148 -0.08886 -0.65271 -0.34439 0.23255 0.35461 -0.13590 0.23180 -0.63332 0.05679 0.66635 -0.27931 0.00854 0.29086 0.16967 0.53489 -0.12383 -0.09243 -0.01183 0.11192 -0.04622 0.06526 0.03685 -0.18147 -0.04563 -0.12721 -0.08485 -0.26054 -0.03226 -0.05750 0.11735 0.08090 -0.06927 0.21906 0.28468 -0.71568 0.75791 -0.37694 -0.24731 0.16040 0.13451 0.02856 -0.35887 0.29323 -0.63204 0.42563 0.47666 0.19079 0.42519 -0.09851 -0.00052 -0.04551 -0.02656 0.04418 -0.50577 -0.29372 -0.21354 0.16707 -0.02801 0.48844 0.59796 -0.65785 -0.81550 -0.19215 1.65727 -0.52960 0.72871 0.16894 0.45564 -0.32023 0.47617 -0.14906 -0.22520 -0.38671 0.44408 -0.66451 -0.49923 0.63741 0.43412 0.38215 -0.18755 0.47572 0.59207 0.11988 -0.01787 -0.03249 0.25305 0.15704 -0.04345 0.09198 0.04314 0.02170 0.13427 -0.00616 0.00246 0.02617 -0.00045 0.00128 0.00051 -0.00845 0.00048 -0.00495 0.00383 -0.05445 -0.00307 0.05896 0.03923 0.00179 -0.00105 -0.00068 -0.00105 -0.04963 -0.09924 -0.05274 0.00062 -0.00046 -0.00498 0.00015 -0.00213 -0.00145 0.00108 0.00197 -0.00011 -0.00178 0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.5883 2.0715 -0.6639 2.6934 -149.0115 -155.8393 -163.2877 3.0808 -0.5399 3.3309 7.0347 0.2069 -7.2415 3.0808 -0.5399 3.3309 4.3032 78.6581 -55.3410 61.5005 23.5990 -3.1828 24.3718 23.7247 -34.4719 -1.8486 -8826.8302 -5882.4557 -1169.8198 -40.7167 -27.1374 -106.2425 151.7132 19.6478 69.0648 -2400.7072 -1739.3215 -1179.5238 59.6332 -45.7289 14.3969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.74539999999973 AuxInfo=1/0/N:23,24,19,20,7,5,9,6,10,22,18,16,15,17,21,8,13,11,14,12,1,3,4,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:51ClSN2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s4s15;s13;s14;s4;s4;s1s17;s18s21;s19;s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s19;s19;s20;s20;s18;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2541641 0.1224377 0.0902517 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= 291 291 291 292 293 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 104779 LenC2= 17675 LenP2D= 52677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.69D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1744.03310282741 -1744.17029280184 -0.137189974427 -1744.50192203835 -0.331629236511 -1744.49220493540 0.009717102947 -1744.52111285500 -0.028907919601 -1744.52623382867 -0.005120973663 -1744.52638718174 -0.000153353079 -1744.52643687718 -0.000049695432 -1744.52644036016 -0.000003482980 -1744.52672261571 -0.000282255553 -1744.52673186745 -0.000009251740 -1744.52672986598 0.000002001474 -1744.52673232747 -0.000002461490 -1744.52673233678 -0.000000009310 -1744.52673233788 -0.000000001101 -1744.52673233793 -0.000000000058 -1744.52673233796 -0.000000000028 -1744.52673233804 -0.000000000079 -1744.52673234 18 1.739358023301e+03 -8.797317850961e+03 2.963883294679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.24867021e-01 8.14977528e-01 -2.61198847e-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 50 51 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022937567 -0.035588073 0.016319796 0.013018060 0.004814138 0.042809884 0.019864183 0.028120880 -0.014712453 -0.005728207 0.006560175 -0.004223006 0.002417996 0.010600104 -0.001235312 0.003275076 0.006191536 -0.008715267 0.005798491 0.001172565 0.008014369 -0.038401185 0.005344162 0.023688649 0.000716288 0.010889250 -0.001980262 0.005930166 -0.009109272 -0.003768274 0.034327490 -0.016245196 -0.024254179 -0.012039380 0.019323360 0.001914937 -0.020942560 -0.006567025 0.015268770 0.002270026 -0.001063907 0.000100745 -0.003891570 -0.005391590 -0.016945213 0.010361251 0.005539186 -0.002477699 -0.010088854 -0.023498879 0.006237200 0.011151302 -0.032907113 -0.006490106 0.008394803 0.010307950 -0.007400247 -0.003816965 0.003346631 -0.018444422 0.003060517 0.038151603 -0.003608951 0.025817335 -0.003868085 -0.016913017 -0.005984344 0.006612132 0.009000840 -0.011439904 -0.007356135 -0.008203927 -0.003901194 0.004450210 0.004027361 0.001170214 -0.004605011 0.004533924 0.003133277 0.006640060 -0.007304190 -0.006564654 -0.011228174 0.004328954 -0.003259704 0.003509458 -0.006210495 0.004100959 0.005786426 0.004000383 0.002158654 -0.004962356 0.003715516 0.006379545 0.001983654 -0.002607859 0.000103062 -0.005968557 -0.002036895 -0.004439525 0.008012012 -0.002874380 -0.001950004 0.004118273 -0.004180955 -0.003601502 -0.004173024 -0.006589857 0.000057402 -0.010300969 0.011514350 -0.002846339 0.004777130 0.002625215 -0.003513264 0.007887342 0.003027383 -0.000452738 -0.003752822 -0.006949122 -0.005396449 -0.011600067 0.007812960 0.009334381 0.001891491 0.004558053 -0.002226607 -0.012321994 0.008838411 0.003509588 0.002619756 -0.002316447 0.000948821 -0.005434511 -0.000374356 0.003746232 0.002873789 -0.003757786 0.003388385 0.001391297 0.005674584 -0.006447868 0.001904716 0.001490307 0.001500619 0.005710057 -0.000737188 -0.006938386 0.000920004 -0.000099824 0.000874647 -0.005506588 -0.004090902 0.042809884 0.011306011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1744.56416618734 -1744.56418134657 -0.000015159226 -1744.56418134751 -0.000000000946 -1744.56418136795 -0.000000020438 -1744.56418137037 -0.000000002422 -1744.56418137127 -0.000000000894 -1744.56418137129 -0.000000000028 -1744.56418137127 0.000000000024 -1744.56418137 8 1.737505220939e+03 -8.764044434148e+03 2.948426463180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 V V V V V V -100.705792 -88.086384 -13.996542 -13.989844 -9.972519 -9.951360 -9.947445 -9.947122 -9.935446 -9.929141 -9.928117 -9.926946 -9.925446 -9.922176 -9.920724 -9.918959 -9.918085 -9.899413 -9.896712 -9.896028 -9.895669 -9.893876 -9.884249 -9.881346 -9.184767 -7.687345 -7.010432 -6.996897 -6.996489 -5.710678 -5.705817 -5.696382 -0.871566 -0.838130 -0.810334 -0.769320 -0.762323 -0.734492 -0.711896 -0.696870 -0.688378 -0.687134 -0.670853 -0.657591 -0.628645 -0.614123 -0.586840 -0.566249 -0.561269 -0.557845 -0.537351 -0.524250 -0.507677 -0.504147 -0.485171 -0.452750 -0.447920 -0.436718 -0.429139 -0.423752 -0.411458 -0.405594 -0.399587 -0.395082 -0.391882 -0.387198 -0.384616 -0.380713 -0.370495 -0.365423 -0.359813 -0.356983 -0.352209 -0.340674 -0.336942 -0.334001 -0.330069 -0.326667 -0.321099 -0.317990 -0.311374 -0.310089 -0.300230 -0.298232 -0.291920 -0.290839 -0.287928 -0.283726 -0.275921 -0.271701 -0.269573 -0.265418 -0.223246 -0.215255 -0.205260 -0.198206 -0.163279 -0.090328 -0.056559 -0.032665 -0.018537 0.009726 0.014090 0.030267 0.075424 0.082471 0.085906 0.091109 0.094967 0.100982 0.109526 0.111450 0.116393 0.117864 0.119583 0.122664 0.125605 0.127125 0.132050 0.133597 0.139049 0.143799 0.150082 0.152764 0.158082 0.160608 0.168622 0.170189 0.173239 0.175849 0.180875 0.182233 0.185342 0.185920 0.190925 0.192119 0.199084 0.202378 0.207655 0.209614 0.213574 0.216441 0.220983 0.228002 0.234789 0.239754 0.244543 0.253265 0.262130 0.265500 0.267412 0.274653 0.277194 0.279952 0.286355 0.287991 0.291895 0.295116 0.302303 0.308136 0.308591 0.311186 0.317124 0.320760 0.324080 0.331487 0.341371 0.346475 0.349712 0.356262 0.364254 0.367415 0.369437 0.373716 0.380235 0.387130 0.391898 0.396737 0.397507 0.401858 0.406207 0.412387 0.417485 0.418813 0.426500 0.431473 0.438263 0.439276 0.443257 0.450951 0.455765 0.467296 0.475974 0.485932 0.489229 0.494285 0.498993 0.505750 0.513351 0.524890 0.535838 0.549156 0.554660 0.557922 0.569881 0.585757 0.595118 0.610241 0.620109 0.632297 0.637273 0.657451 0.673095 0.679089 0.684978 0.699687 0.708486 0.721236 0.727368 0.749544 0.771604 0.792447 0.803641 0.814032 0.825534 0.852617 0.859852 0.878177 0.889953 0.901718 0.907891 0.917392 0.924259 0.952351 0.956128 0.964118 0.971580 0.972417 0.983241 0.987505 0.997748 1.007616 1.018715 1.040468 1.048253 1.053773 1.070311 1.080244 1.089580 1.093951 1.106449 1.116424 1.117796 1.124711 1.126876 1.132330 1.139626 1.148195 1.154950 1.157275 1.175153 1.195622 1.200756 1.219658 1.230839 1.243578 1.285802 1.308326 1.314180 1.327604 1.360509 1.372286 1.410308 1.420740 1.465765 1.475603 1.512296 1.517647 5.161435 5.203341 5.299402 5.876975 5.909111 5.910858 7.541666 8.821865 22.296634 22.456620 22.495822 22.517084 22.537410 22.553536 22.562852 22.581441 22.605926 22.625728 22.634013 22.643436 22.649415 22.661096 22.678365 22.686718 22.694188 22.703212 22.775979 22.813310 31.535973 31.570840 191.805960 217.724785 137.016890 121.096037 22.045026 22.049666 15.955894 15.954268 15.954405 15.953076 15.952760 15.953718 15.958335 15.956836 15.954624 15.952677 15.959328 15.959137 15.953932 15.956258 15.958421 15.956291 15.958344 15.958464 15.957123 15.957098 21.398172 18.392981 20.479263 20.497469 20.497588 17.453005 17.460755 17.472641 1.786229 1.715407 1.981104 1.818072 1.933385 1.618429 1.557332 1.545888 1.696915 1.394351 1.707551 1.751200 1.643130 1.619521 1.588635 1.562620 1.406367 1.451050 1.614104 1.615948 1.330321 1.299140 1.325708 1.649418 1.277416 1.036652 1.169112 1.378709 1.141829 1.136480 1.141682 1.146736 1.181962 1.146243 1.116963 1.129117 1.264956 1.307980 1.117870 1.192731 1.516680 1.277525 1.144766 1.328460 1.432183 1.369228 1.289461 1.226958 1.207393 1.215507 1.365496 1.408895 1.365744 1.377287 1.325878 1.124954 1.321093 2.346068 1.753780 1.463533 1.369225 1.594637 1.906537 1.834092 1.708486 1.588002 1.556963 1.589519 2.662315 1.966824 2.350781 1.745842 1.101003 1.052510 1.068824 1.128376 1.053969 1.091391 1.425387 1.263758 1.109777 1.290720 1.533856 1.275933 1.160612 1.424463 1.249453 1.200720 1.315997 1.155671 1.304546 1.098145 1.286834 1.229472 1.236915 0.969586 1.292548 1.079319 1.252425 1.304544 1.252666 1.262263 1.266614 1.326923 1.234392 1.300297 1.233074 1.540673 1.279139 1.275025 1.428955 1.432857 1.496246 1.466251 1.429583 1.607220 1.422542 1.430766 1.380352 1.344771 1.511216 1.237751 1.428462 1.428236 1.597719 1.433845 1.459401 1.515214 1.511782 1.397063 1.628389 1.607943 1.573105 1.898292 1.727065 1.868059 1.794971 1.884045 1.668123 1.936051 1.850865 1.693141 2.178594 2.168933 1.438038 2.161150 2.299529 2.216150 2.084391 1.941123 2.068276 2.133843 2.214278 2.073768 2.270119 1.887679 1.938245 2.059710 2.205587 2.463715 2.246754 2.171043 1.878330 1.988555 2.193640 2.378286 2.447989 1.981266 2.228195 2.499756 2.070510 1.969673 2.613401 2.073411 1.813346 2.333506 2.457790 2.793667 2.902957 2.140398 2.514763 2.434363 2.695346 2.902461 2.353956 2.459491 2.195522 2.469821 2.335619 2.379279 2.617157 2.456960 2.383367 2.636098 2.939163 2.652909 2.801355 2.713829 2.799316 2.926274 2.853839 2.919508 3.003914 2.999838 2.989018 2.946696 2.963992 2.833237 2.653927 2.762135 2.861416 2.891016 2.963657 2.578620 2.676942 2.689572 2.671303 2.762068 2.881245 2.659074 2.775928 2.759187 2.735894 2.804353 2.848146 2.836429 2.751090 2.805762 2.900539 2.902317 2.816048 2.934523 2.865669 2.935616 2.845453 2.860690 2.732109 3.244541 2.767526 2.791642 2.860501 2.938973 3.204824 2.936096 3.897936 3.802829 13.876705 13.853478 13.859436 16.518055 16.544091 16.550109 29.813827 34.865477 57.410219 57.411911 57.403677 57.417424 57.409142 57.410170 57.404690 57.416383 57.411528 57.393442 57.388109 57.384817 57.382331 57.375168 57.393129 57.402803 57.383780 57.396837 57.388677 57.393163 80.072140 80.067823 495.363966 561.940209 1.737505220939D+03 PT13033.700S Wed May 3 08:37:27 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97439 1.00970 1.08795 0.92122 1.79794 1.79109 1.80001 0.22744 0.22771 0.22755 0.86532 0.78144 0.88857 0.84503 0.68634 0.90300 0.74100 1.22740 0.97739 1.00709 1.06411 0.87534 1.78877 1.81283 1.79606 0.21223 0.20869 0.21160 0.57989 0.88385 0.66618 0.26007 0.92051 0.54724 1.15970 0.83028 0.88320 0.75910 1.06643 0.94151 0.93874 0.27765 -0.13968 0.27821 1.15941 0.83085 0.83478 0.74707 0.91436 1.07884 1.02422 0.06649 0.22513 0.17187 1.17426 0.81420 0.72617 0.61166 0.87982 0.90657 0.88899 0.07851 0.16063 0.16295 1.17417 0.81412 0.71990 0.67480 0.92726 0.86742 0.91824 0.17888 0.12082 0.16670 1.17427 0.81423 0.72649 0.60495 0.88305 0.88594 0.90405 0.09750 0.15490 0.15415 1.17433 0.81367 0.75723 0.37196 0.87668 0.92853 0.81108 -0.12015 -0.11433 0.07332 1.17426 0.81423 0.72658 0.61148 0.89247 0.88822 0.89614 0.15684 0.10767 0.13990 1.17420 0.81412 0.72437 0.64706 0.90633 0.90487 0.89446 0.19115 0.11403 0.14670 1.17439 0.81377 0.76577 0.39560 0.87541 0.89001 0.80878 0.14679 -0.00811 0.18517 1.17436 0.81364 0.73258 0.69623 0.84182 0.94942 0.80503 0.15137 0.12206 0.20300 1.17424 0.81366 0.75913 0.36152 0.89275 0.93786 0.83495 -0.10094 -0.17242 0.07420 1.17423 0.81371 0.76987 0.30441 0.88227 0.93187 0.83695 0.20371 -0.00240 0.20290 1.17424 0.81407 0.71636 0.79863 0.85134 0.96721 0.86986 0.09201 0.33242 0.16107 1.17426 0.81417 0.73067 0.61875 0.83478 0.96120 0.86701 0.01511 0.17258 0.11341 1.17430 0.81390 0.74775 0.54628 0.90637 0.90461 0.83397 0.22299 -0.08222 0.21813 1.17435 0.81395 0.75598 0.53483 0.89422 0.92384 0.81336 0.19007 0.01007 0.20591 1.17429 0.81422 0.73490 0.59431 0.81804 0.90855 0.92439 0.09684 0.10769 0.14482 1.17426 0.81422 0.73451 0.59240 0.94065 0.83674 0.88787 0.13983 0.10316 0.09376 1.17434 0.81388 0.74746 0.65412 0.88420 0.87318 0.85201 0.07397 -0.01249 0.17897 1.17435 0.81402 0.75264 0.52715 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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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97465 1.01024 1.08742 0.93038 1.79334 1.79323 1.80094 0.22822 0.22809 0.22786 0.80144 0.80170 0.89586 0.79639 0.78262 0.94613 0.74104 1.22734 0.97822 1.00705 1.06970 0.88800 1.78829 1.80949 1.79735 0.21247 0.20935 0.21159 0.56997 0.83892 0.67863 0.30821 0.86844 0.63413 1.15976 0.83023 0.88613 0.77437 1.04489 0.95453 0.92436 0.22780 -0.06423 0.28627 1.15937 0.83096 0.82603 0.74898 0.89955 1.01464 1.10043 0.05584 0.18121 0.28437 1.17432 0.81424 0.72559 0.62515 0.85411 0.91797 0.87578 0.04926 0.18608 0.16249 1.17423 0.81414 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0.80564 0.14534 0.04698 0.21163 1.17436 0.81427 0.73431 0.61479 0.80618 0.89072 0.92478 0.09303 0.09136 0.18716 1.17436 0.81424 0.73430 0.62205 0.93736 0.79935 0.88412 0.18257 0.08543 0.10208 1.17450 0.81390 0.74566 0.69908 0.82215 0.86124 0.84804 0.04884 -0.02550 0.17147 1.17438 0.81407 0.75278 0.54627 0.85996 0.94977 0.80716 0.01845 0.16000 0.15072 1.17426 0.81434 0.72729 0.67768 0.91443 0.86357 0.92591 0.21231 0.12346 0.23588 1.17426 0.81435 0.72707 0.67572 0.91202 0.92214 0.87088 0.20980 0.22111 0.14196 0.51504 0.27603 0.51287 0.27348 0.51098 0.28707 0.51007 0.25234 0.51362 0.29897 0.51442 0.27868 0.51312 0.27201 0.51480 0.27702 0.51127 0.24788 0.51045 0.28978 0.51079 0.20187 0.51018 0.20977 0.51211 0.27580 0.51611 0.26476 0.50866 0.21423 0.51776 0.27405 0.51299 0.29440 0.51776 0.26284 0.51257 0.29018 0.51129 0.21872 0.51121 0.22919 0.50906 0.26289 0.51246 0.27910 0.50929 0.28226 0.50907 0.26498 0.51245 0.28143 0.50911 0.27883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066356 0.161819 -0.024124 -0.101372 -0.384987 -0.558325 -0.389625 0.389101 -0.394830 -0.503521 -0.036912 -0.453882 0.442053 -0.119079 -0.674292 -0.322437 -0.291090 -0.305825 -0.330961 -0.335856 -0.159381 -0.233554 -0.669140 -0.669310 0.208932 0.213647 0.201949 0.237595 0.187409 0.206909 0.214872 0.208175 0.240849 0.199763 0.287345 0.280045 0.212087 0.219126 0.277106 0.208186 0.192607 0.219402 0.197247 0.269984 0.259595 0.228049 0.208439 0.208444 0.225949 0.206113 0.212060 0.00000 -3.81957688e-01 8.04341593e-01 -1.20391325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9708 2.0444 -0.3060 2.2838 -146.3870 -155.0754 -163.2622 4.1464 -0.8461 2.9578 8.5212 -0.1672 -8.3540 4.1464 -0.8461 2.9578 83.2138 -13.5979 -8.2388 88.1574 8.4861 14.1279 49.6078 -10.5281 -24.3703 -0.5456 -9654.7765 -5213.9499 -999.2907 -827.8249 23.1237 -974.8511 -198.5390 70.0045 -283.5094 -2482.3475 -1859.8765 -1026.5717 -59.5110 -8.2833 -306.1680 0 -1744.5641814 5.432E-9 1.709E-5 6.335311,-0.1243044,-6.2110066,3.0827336,-0.6290398,2.1990581 C01 [X(C20H27Cl1N2S1)] -0.3819577 0.8043416 -0.1203913 @ 0.000027940 0.000034891 -0.000002576 0.000004694 0.000005335 -0.000001585 0.000011127 -0.000007952 -0.000005791 0.000013126 0.000001880 -0.000054630 -0.000002009 0.000003509 0.000005771 -0.000009974 -0.000001663 -0.000018935 0.000001186 0.000004783 0.000002830 0.000024119 0.000000350 -0.000012909 0.000011094 -0.000001358 0.000006382 0.000004406 0.000006737 -0.000047227 -0.000023410 0.000003599 0.000033157 -0.000025855 0.000022914 0.000023240 -0.000040988 -0.000015149 0.000019849 0.000032515 -0.000005329 -0.000019865 0.000029544 -0.000016523 -0.000015694 0.000046243 0.000013513 0.000068033 0.000040962 0.000021667 -0.000010072 0.000005471 0.000006085 0.000000059 -0.000047619 0.000003733 0.000033605 0.000004701 -0.000056884 -0.000012096 -0.000046669 -0.000067689 0.000019871 -0.000001068 0.000018818 0.000011650 -0.000007535 0.000004186 0.000007206 0.000001461 -0.000008488 -0.000005346 0.000000130 0.000006643 -0.000004406 -0.000002200 0.000003738 0.000001249 0.000000781 0.000007508 0.000001826 -0.000010783 -0.000002139 -0.000001226 -0.000005217 0.000001798 -0.000011434 -0.000002990 0.000004017 -0.000004332 -0.000002413 0.000000515 -0.000003713 0.000000462 0.000005609 -0.000000440 -0.000005082 -0.000003016 -0.000000217 -0.000000777 0.000007149 0.000005568 -0.000008463 0.000007090 -0.000006011 -0.000010725 0.000008142 0.000000170 -0.000010296 0.000011373 -0.000006009 -0.000000579 0.000003356 -0.000009128 0.000000906 -0.000002413 0.000001134 0.000010028 -0.000011700 -0.000012284 0.000003160 -0.000008917 0.000006654 -0.000000567 -0.000007222 0.000014513 -0.000004294 0.000011439 -0.000000326 -0.000003139 -0.000009242 0.000001134 0.000009952 -0.000003044 -0.000001757 -0.000003594 0.000000168 -0.000005814 -0.000001476 -0.000006988 -0.000002795 0.000002732 -0.000002563 -0.000006962 -0.000000444 0.000001796 0.000008672 -0.000008295 0.000008243 0.000009725 -0.000000278 -0.000002307 0.000001283 335.74539999999973 AuxInfo=1/0/N:23,24,19,20,7,5,9,6,10,22,18,16,15,17,21,8,13,11,14,12,1,3,4,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:51ClSN2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s4s15;s13;s14;s4;s4;s1s17;s18s21;s19;s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s19;s19;s20;s20;s18;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029290 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.74539999999973 0 1 AuxInfo=1/0/N:23,24,19,20,7,5,9,6,10,22,18,16,15,17,21,8,13,11,14,12,1,3,4,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:51ClSN2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s4s15;s13;s14;s4;s4;s1s17;s18s21;s19;s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s19;s19;s20;s20;s18;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4790.inp" -scrdir="/scratch/" chk=000029290-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 000029290 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000081 0.069138 0.023781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2333.5485834546 310 708 310 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 51 51 51 1.00e+00 60 F C20H27ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.74539999999973 AuxInfo=1/0/N:23,24,19,20,7,5,9,6,10,22,18,16,15,17,21,8,13,11,14,12,1,3,4,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:51ClSN2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s4s15;s13;s14;s4;s4;s1s17;s18s21;s19;s20;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s19;s19;s20;s20;s18;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2541641 0.1224377 0.0902517 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= 21321 NPrTT= 104779 LenC2= 17675 LenP2D= 52677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.69D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1744.10511667094 -1744.21234339664 -0.107226725705 -1744.53022709119 -0.317883694547 -1744.52528659574 0.004940495447 -1744.55599747361 -0.030710877871 -1744.56393678240 -0.007939308782 -1744.56412087174 -0.000184089345 -1744.56415364071 -0.000032768971 -1744.56416179869 -0.000008157976 -1744.56415657779 0.000005220895 -1744.56415701504 -0.000000437245 -1744.56415695093 0.000000064111 -1744.56415732266 -0.000000371735 -1744.56415733720 -0.000000014541 -1744.56415733847 -0.000000001265 -1744.56415733864 -0.000000000176 -1744.56415733864 0.000000000008 -1744.56415733868 -0.000000000042 -1744.56415734 18 1.737505408831e+03 -8.764044820590e+03 2.948426670965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236883. IVT= 311808 IEndB= 311808 NGot= 4160749568 MDV= 2998552646 LenX= 2998552646 LenY= 2998456105 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= 48205 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176940055. 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 6.66D+02 1.37D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.81D+02 2.31D+00. 153 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 8.30D-01 1.01D-01. 153 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 6.24D-04 3.00D-03. 85 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.16D-07 2.26D-05. 8 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 8.65D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.55D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 707 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.758 -30.554 295.466 25.257 11.997 174.407 594.082 -71.137 548.152 83.031 28.286 323.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4776.300S Wed May 3 08:47:39 2017 -100.70579 -88.08639 -13.99655 -13.98980 -9.97253 -9.95136 -9.94744 -9.94713 -9.93545 -9.92913 -9.92811 -9.92695 -9.92545 -9.92218 -9.92072 -9.91895 -9.91809 -9.89941 -9.89671 -9.89602 -9.89567 -9.89388 -9.88425 -9.88134 -9.18476 -7.68735 -7.01043 -6.99689 -6.99649 -5.71069 -5.70583 -5.69639 -0.87157 -0.83812 -0.81034 -0.76932 -0.76232 -0.73450 -0.71190 -0.69687 -0.68838 -0.68713 -0.67085 -0.65759 -0.62864 -0.61412 -0.58684 -0.56625 -0.56127 -0.55784 -0.53735 -0.52425 -0.50767 -0.50415 -0.48517 -0.45275 -0.44792 -0.43671 -0.42913 -0.42375 -0.41146 -0.40559 -0.39958 -0.39509 -0.39188 -0.38720 -0.38461 -0.38071 -0.37049 -0.36542 -0.35981 -0.35698 -0.35221 -0.34067 -0.33694 -0.33400 -0.33007 -0.32666 -0.32110 -0.31799 -0.31137 -0.31009 -0.30023 -0.29823 -0.29192 -0.29084 -0.28793 -0.28373 -0.27592 -0.27170 -0.26957 -0.26542 -0.22325 -0.21526 -0.20526 -0.19822 -0.16325 -0.09032 -0.05656 -0.03266 -0.01854 0.00974 0.01409 0.03027 0.07544 0.08249 0.08591 0.09112 0.09497 0.10098 0.10953 0.11145 0.11640 0.11787 0.11959 0.12267 0.12561 0.12712 0.13207 0.13360 0.13906 0.14380 0.15009 0.15278 0.15808 0.16062 0.16862 0.17020 0.17325 0.17585 0.18089 0.18224 0.18535 0.18592 0.19093 0.19212 0.19909 0.20239 0.20765 0.20962 0.21357 0.21644 0.22099 0.22801 0.23478 0.23976 0.24455 0.25326 0.26213 0.26550 0.26741 0.27464 0.27720 0.27994 0.28637 0.28800 0.29190 0.29512 0.30232 0.30815 0.30859 0.31120 0.31712 0.32074 0.32407 0.33150 0.34138 0.34648 0.34972 0.35626 0.36426 0.36742 0.36946 0.37372 0.38023 0.38712 0.39189 0.39673 0.39752 0.40185 0.40620 0.41237 0.41749 0.41883 0.42650 0.43147 0.43825 0.43929 0.44324 0.45097 0.45577 0.46731 0.47599 0.48594 0.48923 0.49430 0.49901 0.50576 0.51335 0.52490 0.53583 0.54916 0.55470 0.55793 0.56989 0.58577 0.59509 0.61026 0.62012 0.63230 0.63727 0.65743 0.67308 0.67912 0.68499 0.69973 0.70851 0.72125 0.72736 0.74958 0.77160 0.79250 0.80364 0.81403 0.82551 0.85262 0.85984 0.87818 0.88994 0.90170 0.90788 0.91738 0.92425 0.95234 0.95612 0.96411 0.97158 0.97242 0.98324 0.98750 0.99772 1.00762 1.01872 1.04047 1.04825 1.05379 1.07031 1.08024 1.08958 1.09395 1.10645 1.11642 1.11779 1.12470 1.12688 1.13232 1.13964 1.14819 1.15495 1.15728 1.17514 1.19561 1.20075 1.21965 1.23083 1.24359 1.28581 1.30834 1.31420 1.32761 1.36051 1.37229 1.41029 1.42074 1.46576 1.47560 1.51231 1.51765 5.16145 5.20334 5.29937 5.87695 5.90908 5.91083 7.54166 8.82185 22.29663 22.45662 22.49583 22.51708 22.53742 22.55354 22.56285 22.58144 22.60593 22.62573 22.63401 22.64344 22.64942 22.66110 22.67837 22.68672 22.69419 22.70321 22.77598 22.81331 31.53602 31.57084 191.80595 217.72478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066313 0.161724 -0.024095 -0.101295 -0.384790 -0.558344 -0.390027 0.388951 -0.394605 -0.503418 -0.036715 -0.453687 0.442105 -0.119273 -0.674181 -0.322463 -0.291215 -0.305706 -0.331116 -0.335818 -0.159413 -0.233552 -0.669109 -0.669222 0.208906 0.213602 0.201903 0.237572 0.187491 0.206946 0.214823 0.208143 0.240810 0.199711 0.287331 0.280017 0.212086 0.219116 0.277140 0.208203 0.192626 0.219381 0.197229 0.269965 0.259607 0.228033 0.208425 0.208452 0.225927 0.206090 0.212041 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 S N N C C C C C C C C C C C C C C C C C C C C -0.066313 0.161724 -0.024095 -0.101295 0.037719 -0.118870 0.004410 0.388951 0.028361 -0.062897 -0.036715 -0.453687 0.442105 -0.119273 -0.106833 0.108739 -0.014075 -0.035741 0.069713 0.080792 -0.159413 0.026055 -0.024198 -0.025164 0.00000 -9.04334502e-02 -8.60139391e-01 2.43996633e-01 3.57758490e+02 -3.05543459e+01 2.95466412e+02 2.52571910e+01 1.19974483e+01 1.74406530e+02 -6.7205 -5.2183 0.0022 0.0023 0.0026 4.3043 17.3985 18.4959 24.8959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3389 18.1855 24.8731 41.2490 53.0505 57.4493 67.5799 82.9275 92.2490 120.5955 136.4563 140.1754 161.7421 178.4570 201.0804 205.6630 214.0619 238.5385 249.6785 262.7113 286.9322 289.6047 313.0456 318.3620 345.2846 355.7141 373.1218 390.2441 402.2649 410.6139 444.4008 451.9032 463.7957 476.3423 496.7734 525.7969 558.5549 573.4524 619.6430 643.4183 658.6764 681.2590 724.7903 742.3331 748.5014 763.2769 787.4332 793.0555 794.6921 798.2340 830.3333 834.8345 849.3601 869.0626 883.0312 894.6778 910.5013 938.8200 953.7365 959.5476 968.0730 984.6084 997.0310 1039.6481 1045.7123 1063.1198 1068.7631 1074.5865 1076.0909 1084.9403 1094.5832 1099.5673 1112.6289 1125.6964 1136.3495 1138.0659 1196.5826 1204.8854 1207.0005 1219.6769 1231.1132 1239.0137 1245.1803 1257.0953 1263.6219 1274.8573 1280.4102 1290.9937 1295.8232 1315.0371 1321.2441 1338.7310 1339.4166 1353.8922 1359.2038 1360.9480 1365.7244 1373.0707 1375.6140 1386.7953 1388.1397 1400.7001 1420.8261 1448.6603 1452.2314 1460.2147 1461.4821 1463.4227 1463.5733 1464.4429 1469.9435 1470.1395 1476.1628 1478.4618 1483.3997 1485.7052 1490.1739 1538.9238 1553.3300 1604.9051 2862.1230 2872.0338 2895.8842 2957.0313 2969.7183 2971.7481 2976.8683 2977.9310 2982.4542 2982.8916 3017.2133 3025.9133 3032.6911 3034.8653 3039.2541 3041.4647 3045.6451 3059.2833 3069.1877 3074.1714 3076.2704 3091.8885 3092.4860 3124.0418 3157.4507 3159.9342 3178.7783 3.5937 4.6274 4.2896 6.2041 3.1715 3.4764 2.7601 2.1841 3.0592 3.8495 3.6077 4.8017 2.1316 2.1143 1.4960 4.1372 2.4323 3.1391 2.1082 2.9765 2.2305 3.5774 3.8770 3.0952 2.6805 4.2920 3.6813 3.6616 4.6480 4.7164 2.7875 2.7338 3.9282 2.7234 2.2201 3.4039 4.0221 3.9570 5.6389 6.3736 5.9067 6.1673 3.4855 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