Gaussian 09 GINC-KIMIK2068 CBGUSER 000285315 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.1561999999997 0 1 AuxInfo=1/0/N:16,21,15,13,11,14,18,25,26,12,19,10,27,28,23,24,17,20,22,1,2,6,4,8,9,5,7,3/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.2,26.2/rA:51ClClNNN2N2NNN2CCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s3s10;s11;s3s13;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s9s23;s23;s24;s1s25;s2s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s7;s21;s21;s21;s8;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3970.inp" -scrdir="/scratch/" chk=000285315.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285315 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 21 21 21 23 23 24 25 25 26 26 27 27 28 12 14 15 10 17 40 17 20 19 20 20 22 45 22 23 49 22 24 11 12 29 13 30 31 32 33 14 34 35 36 37 16 38 39 41 42 43 18 19 44 21 46 47 48 24 25 26 27 50 28 51 28 1.7186 1.7174 1.4996 1.5016 1.5037 1.4906 1.3809 1.0141 1.3856 1.3747 1.3682 1.3833 1.4003 1.4087 1.0338 1.4166 1.4062 1.0195 1.3657 1.4058 1.5393 1.5504 1.1268 1.5341 1.1058 1.1066 1.1091 1.1129 1.538 1.1097 1.106 1.1128 1.111 1.5277 1.1115 1.1142 1.1052 1.0949 1.0962 1.4185 1.4024 1.0814 1.4898 1.1003 1.1044 1.0999 1.4464 1.401 1.4064 1.3858 1.0983 1.3862 1.0907 1.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 10 10 17 17 19 20 20 22 22 22 23 22 4 4 4 11 11 12 10 10 10 13 13 30 3 3 3 10 10 32 11 11 11 14 14 34 3 3 3 13 13 36 3 3 3 16 16 38 15 15 15 41 41 42 4 4 5 17 17 19 6 6 18 5 5 6 19 19 19 46 46 47 7 7 8 8 8 24 9 9 23 23 23 27 24 24 28 1 1 25 2 2 26 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 15 15 17 40 40 20 20 22 45 45 23 49 49 24 11 12 29 12 29 29 13 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 5 18 18 19 44 44 18 21 21 6 7 7 46 47 48 47 48 48 8 9 9 24 25 25 23 26 26 27 50 50 28 51 51 25 28 28 26 27 27 110.183 110.184 111.3194 122.1339 118.4958 119.2386 116.4371 116.4908 125.8933 117.864 116.2381 105.8994 127.4119 126.6245 105.1622 109.8045 110.2999 108.392 110.3182 109.1495 108.8358 108.225 111.2932 110.662 110.1839 110.1295 106.3541 107.3885 113.702 108.6795 110.6745 109.6856 106.6675 111.7768 109.7011 110.1174 109.3436 109.5826 106.1591 110.1594 107.6879 112.703 109.2054 110.0597 106.8949 110.3488 112.8551 107.7657 110.1004 108.9887 106.6228 111.0593 112.5244 110.986 107.1167 107.2466 107.6595 117.0412 121.8754 121.081 118.2246 121.2914 120.4794 122.0643 116.4183 121.5174 125.6851 119.0377 115.2751 111.2549 112.1136 111.3535 107.056 107.6766 107.1364 125.6584 121.5053 112.8185 106.3387 131.5178 122.139 109.7807 130.2568 119.9621 116.3379 121.5184 122.139 117.2043 120.4551 122.3406 118.9532 118.892 122.1543 119.2919 118.5068 122.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 17 17 17 40 40 40 10 10 40 40 20 20 17 17 20 20 19 19 22 22 45 45 20 20 45 45 23 23 49 49 22 22 49 49 24 24 22 22 4 4 4 12 12 12 29 29 29 4 4 4 11 11 11 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 4 4 5 5 17 17 44 44 6 6 6 18 18 18 8 8 25 25 8 8 24 24 9 9 23 23 23 23 50 50 24 24 51 51 1 1 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 17 17 17 17 17 17 20 20 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 22 22 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 32 33 10 32 33 13 36 37 13 36 37 16 38 39 16 38 39 11 12 29 11 12 29 5 18 5 18 4 18 6 7 18 21 5 7 5 6 5 6 8 9 8 9 7 9 7 9 24 25 24 25 7 8 23 26 13 30 31 13 30 31 13 30 31 3 32 33 3 32 33 3 32 33 14 34 35 14 34 35 14 34 35 3 36 37 3 36 37 3 36 37 41 42 43 41 42 43 41 42 43 19 44 19 44 6 21 6 21 46 47 48 46 47 48 9 26 9 26 27 50 27 50 28 51 28 51 1 28 1 28 2 27 2 27 2 26 2 26 63.2965 -59.4913 -178.1165 -173.4854 63.7268 -54.8984 -60.4518 -179.457 62.8923 176.9956 57.9903 -59.6604 167.3736 -68.9782 48.4758 -70.0743 53.5739 171.0279 157.8167 -80.3999 38.6626 -26.3894 95.3941 -145.5435 2.5984 -176.8435 -173.1654 7.3928 -178.0702 1.3763 -0.3891 -179.8262 0.3627 -179.6702 -0.477 178.9788 1.3523 -178.1421 -177.8296 2.676 4.4874 -177.159 -176.319 2.0346 178.7175 0.2403 -4.0617 177.4611 -0.1913 -179.4092 -177.4408 3.3414 -178.7293 -0.1805 0.051 179.8156 -179.8041 58.9841 -59.0472 58.4234 -62.7884 179.1803 -61.116 177.6723 59.641 175.5477 -59.8137 57.6118 -62.9734 61.6652 179.0907 56.7557 -178.6057 -61.1801 -54.7779 66.683 -176.8312 67.1179 -171.4213 -54.9355 -175.8653 -54.4045 62.0813 56.1899 174.2645 -68.6824 -65.4773 52.5973 169.6504 178.5498 -63.3757 53.6775 -48.7905 71.2833 -167.9981 -174.0196 -53.9457 66.7728 69.3598 -170.5664 -49.8478 177.9305 -1.2948 -1.4891 179.2857 0.5773 -179.3881 179.8091 -0.1563 -119.1904 0.6613 120.6841 60.7768 -179.3715 -59.3486 0.0919 -179.7008 179.4003 -0.3924 179.2966 0.0681 0.183 -179.0455 -179.51 0.4382 0.2344 -179.8174 -179.5675 0.1646 -0.3442 179.3879 179.9582 0.1056 0.0111 -179.8416 -0.4428 179.411 179.8249 -0.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 24753 NPrTT= 123911 LenC2= 20200 LenP2D= 60666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.06D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00393 0.00479 0.00506 0.00594 0.00770 0.00827 0.00944 0.01512 0.01537 0.01618 0.01620 0.01632 0.01669 0.01731 0.01765 0.01835 0.01867 0.01879 0.01952 0.01956 0.01978 0.02019 0.02050 0.02058 0.02074 0.02102 0.02140 0.02163 0.02177 0.02257 0.02487 0.03050 0.03920 0.04070 0.04141 0.04434 0.04879 0.05038 0.05286 0.05362 0.05410 0.05560 0.05695 0.05856 0.06098 0.07101 0.07320 0.07432 0.07711 0.08086 0.08888 0.08940 0.09055 0.09121 0.09544 0.10399 0.11314 0.12205 0.12956 0.13959 0.14836 0.15445 0.15783 0.16000 0.16000 0.16001 0.16002 0.16012 0.16018 0.16033 0.16080 0.16125 0.16716 0.18164 0.20220 0.20632 0.22975 0.23393 0.23528 0.23808 0.24006 0.24209 0.24583 0.24754 0.24890 0.25000 0.25009 0.25105 0.25556 0.25967 0.26589 0.27632 0.27956 0.28355 0.28516 0.29686 0.30965 0.31341 0.31923 0.32210 0.32228 0.32279 0.32454 0.32470 0.32629 0.32708 0.32905 0.32987 0.33005 0.33040 0.33199 0.33265 0.33328 0.33654 0.33689 0.33731 0.33810 0.33867 0.34124 0.34286 0.34731 0.35178 0.35796 0.36269 0.40516 0.41129 0.41686 0.41801 0.42192 0.42327 0.42706 0.43926 0.44545 0.44762 0.45125 0.45442 0.46855 0.47050 0.47355 0.48033 0.49134 0.49340 0.51117 0.53471 0.67598 1.08686 RFO step: Lambda=-4.27522668D-08. 1 2 0.00077907 0.00000027 0.00000012 0.00000002 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 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.43784 3.43627 2.80532 2.81081 2.82205 2.78872 2.60323 1.92843 2.59460 2.58677 2.59723 2.58371 2.63340 2.62782 1.93139 2.62938 2.63830 1.95429 2.54992 2.66997 2.91562 2.93119 2.09037 2.92048 2.10061 2.09043 2.12208 2.08754 2.91478 2.09144 2.08997 2.08384 2.12263 2.90816 2.11861 2.09154 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2.08753 2.91475 2.09143 2.08995 2.08380 2.12268 2.90817 2.11863 2.09157 2.08600 2.08683 2.08806 2.69787 2.66724 2.06668 2.85763 2.08926 2.07936 2.08900 2.72499 2.65378 2.66751 2.66304 2.06722 2.66219 2.06400 2.68691 1.92462 1.92747 1.97505 2.16599 2.05994 2.05718 2.03613 2.02159 2.21619 2.02685 2.04008 1.86207 2.08290 2.33817 1.80717 1.93163 1.94718 1.88707 1.91633 1.89474 1.88535 1.90965 1.90804 1.92548 1.91035 1.93165 1.87831 1.93325 1.95018 1.90169 1.88938 1.91351 1.87476 1.94700 1.90929 1.92191 1.89847 1.90921 1.87646 1.93789 1.90084 1.93137 1.90841 1.90795 1.87621 1.99409 1.93084 1.86392 1.90463 1.90136 1.86405 1.94216 1.96303 1.91106 1.89193 1.88064 1.87193 2.04535 2.13270 2.10510 2.06155 2.11472 2.10689 2.12604 2.03484 2.12230 2.21592 2.06016 2.00710 1.93861 1.91303 1.93945 1.89809 1.87367 1.89991 2.12395 2.16675 1.99247 1.83297 2.30512 2.14509 1.93010 2.26762 2.08546 2.03214 2.12927 2.12174 2.05759 2.11562 2.10997 2.05228 2.10804 2.12286 2.05803 2.10194 2.12322 1.06710 -1.04101 -3.10979 -3.02029 1.15479 -0.91399 -1.03001 -3.13234 1.09205 3.08452 0.98219 -1.07660 3.06256 -1.06314 0.95909 -1.05354 1.10396 3.12618 2.72075 -1.42311 0.64763 -0.40697 1.73236 -2.48008 0.03266 -3.10006 -3.12279 0.02768 -3.12251 0.01035 -0.00751 3.13897 0.00299 -3.14092 0.00080 3.13762 0.01896 -3.11832 -3.13545 0.01046 0.00231 3.13725 -3.12638 0.00856 3.13375 -0.00181 -0.01564 3.13200 0.00191 -3.13614 -3.13025 0.01488 -3.13456 0.00082 0.00047 3.14101 3.11622 1.02436 -1.03788 0.95902 -1.13285 3.08810 -1.09850 3.09282 1.03058 3.09664 -1.04276 0.99738 -1.03847 1.10531 -3.13774 1.02487 -3.11453 -1.07440 -0.93858 1.16267 -3.06190 1.15187 -3.03007 -0.97145 -3.06395 -0.96271 1.09592 0.97630 3.07414 -1.15941 -1.13128 0.96656 3.01620 3.10695 -1.07839 0.97124 -0.91329 1.21336 -2.99043 -3.08483 -0.95817 1.12122 1.16920 -2.98733 -0.90794 3.12535 -0.00914 -0.00707 -3.14155 0.00006 -3.13910 3.13458 -0.00457 -2.07917 0.01870 2.11938 1.06011 -3.12521 -1.02453 -0.00152 3.14100 3.13694 -0.00372 3.13883 0.00522 0.00131 -3.13230 -3.13802 0.00298 0.00245 -3.13974 -3.13578 0.00224 -0.00213 3.13589 3.14089 0.00100 -0.00011 -3.14001 -0.00543 3.13442 3.13985 -0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005291 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060087e-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 R54 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 21 21 21 23 23 24 25 25 26 26 27 27 28 12 14 15 10 17 40 17 20 19 20 20 22 45 22 23 49 22 24 11 12 29 13 30 31 32 33 14 34 35 36 37 16 38 39 41 42 43 18 19 44 21 46 47 48 24 25 26 27 50 28 51 28 1.8192 1.8184 1.4845 1.4874 1.4934 1.4757 1.3776 1.0205 1.373 1.3689 1.3744 1.3672 1.3935 1.3906 1.022 1.3914 1.3961 1.0342 1.3494 1.4129 1.5429 1.5511 1.1062 1.5454 1.1116 1.1062 1.123 1.1047 1.5424 1.1067 1.106 1.1027 1.1232 1.5389 1.1211 1.1068 1.1039 1.1043 1.105 1.4276 1.4115 1.0936 1.5122 1.1056 1.1004 1.1055 1.442 1.4044 1.4116 1.4092 1.0939 1.4088 1.0922 1.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 10 10 17 17 19 20 20 22 22 22 23 22 4 4 4 11 11 12 10 10 10 13 13 30 3 3 3 10 10 32 11 11 11 14 14 34 3 3 3 13 13 36 3 3 3 16 16 38 15 15 15 41 41 42 4 4 5 17 17 19 6 6 18 5 5 6 19 19 19 46 46 47 7 7 8 8 8 24 9 9 23 23 23 27 24 24 28 1 1 25 2 2 26 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 15 15 17 40 40 20 20 22 45 45 23 49 49 24 11 12 29 12 29 29 13 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 5 18 18 19 44 44 18 21 21 6 7 7 46 47 48 47 48 48 8 9 9 24 25 25 23 26 26 27 50 50 28 51 51 25 28 28 26 27 27 110.2774 110.442 113.1591 124.1049 118.0248 117.866 116.6611 115.828 126.9718 116.1336 116.8907 106.6873 119.336 133.9745 103.5444 110.6766 111.5598 108.1173 109.8014 108.5599 108.0256 109.4094 109.3266 110.3267 109.4564 110.6731 107.6163 110.7676 111.7434 108.953 108.2544 109.6373 107.4125 111.5535 109.3956 110.1198 108.7734 109.3922 107.5087 111.0352 108.9078 110.666 109.3414 109.3157 107.4968 114.2497 110.6333 106.7932 109.1221 108.9452 106.803 111.2854 112.4697 109.5008 108.3928 107.7478 107.2556 117.1888 122.1944 120.615 118.117 121.1654 120.7164 121.8137 116.5884 121.5978 126.9629 118.0361 115.0005 111.0771 109.6112 111.1236 108.75 107.3542 108.8501 121.6906 124.1483 114.16 105.0224 132.0717 122.9055 110.5857 129.9276 119.4867 116.434 121.9874 121.577 117.8925 121.2146 120.8929 117.5896 120.7809 121.6291 117.9167 120.4315 121.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 17 17 17 40 40 40 10 10 40 40 20 20 17 17 20 20 19 19 22 22 45 45 20 20 45 45 23 23 49 49 22 22 49 49 24 24 22 22 4 4 4 12 12 12 29 29 29 4 4 4 11 11 11 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 4 4 5 5 17 17 44 44 6 6 6 18 18 18 8 8 25 25 8 8 24 24 9 9 23 23 23 23 50 50 24 24 51 51 1 1 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 17 17 17 17 17 17 20 20 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 22 22 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 32 33 10 32 33 13 36 37 13 36 37 16 38 39 16 38 39 11 12 29 11 12 29 5 18 5 18 4 18 6 7 18 21 5 7 5 6 5 6 8 9 8 9 7 9 7 9 24 25 24 25 7 8 23 26 13 30 31 13 30 31 13 30 31 3 32 33 3 32 33 3 32 33 14 34 35 14 34 35 14 34 35 3 36 37 3 36 37 3 36 37 41 42 43 41 42 43 41 42 43 19 44 19 44 6 21 6 21 46 47 48 46 47 48 9 26 9 26 27 50 27 50 28 51 28 51 1 28 1 28 2 27 2 27 2 26 2 61.1272 -59.6637 -178.1925 -173.0587 66.1505 -52.3783 -59.0058 -179.4572 62.5828 176.73 56.2786 -61.6813 175.4649 -60.9259 54.9415 -60.3608 63.2484 179.1159 155.8802 -81.5422 37.101 -23.344 99.2336 -142.1232 1.8783 -177.6349 -178.8964 1.5904 -178.9265 0.5949 -0.4347 179.8417 0.1697 -179.958 0.0499 179.7807 1.0875 -178.6688 -179.6548 0.589 0.1442 179.7334 -179.1087 0.4806 179.5771 -0.0504 -0.8891 179.4834 0.0851 -179.7154 -179.3502 0.8494 -179.6264 -0.0094 0.0652 179.9979 178.5515 58.6955 -59.4643 54.9551 -64.9008 176.9394 -62.9379 177.2062 59.0464 177.4252 -59.7367 57.1519 -59.4971 63.341 -179.7703 58.7273 -178.4346 -61.546 -53.7836 66.6078 -175.445 65.9927 -173.6159 -55.6687 -175.5597 -55.1683 62.779 55.9392 176.1335 -66.4362 -64.8166 55.3777 172.8081 178.0208 -61.7848 55.6455 -52.3323 69.5099 -171.346 -176.7511 -54.9089 64.2352 66.9854 -171.1723 -52.0283 179.0921 -0.508 -0.4048 -180.0049 0.0034 -179.8625 179.6054 -0.2605 -119.1769 1.0234 121.378 60.6958 -179.104 -58.7493 -0.0956 179.9637 179.7279 -0.2128 179.8482 0.3074 0.0778 -179.4631 -179.7906 0.1748 0.137 -179.8976 -179.6687 0.1249 -0.1258 179.6678 179.9589 0.0595 -0.0065 -179.9059 -0.3087 179.5882 179.9042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.29247 0.32152 0.08575 -0.59155 -0.86464 -0.44549 -0.62396 -1.11237 -0.56226 -0.17332 0.33711 0.86523 1.12229 1.38405 0.01960 0.32178 -0.36347 -0.38532 -0.57204 0.31418 0.23321 0.00948 -0.29944 -1.12461 -0.56069 0.10095 0.06241 1.15388 0.45242 1.63024 1.88469 -2.04743 1.01745 -1.09473 -1.41934 -0.44878 -1.13929 -0.11402 0.15828 -0.47205 -0.15713 -0.03373 -0.00479 0.04582 0.06471 -0.01297 -0.09611 0.08522 -0.21669 -0.14476 -0.06614 0.02194 -0.00146 -0.00595 0.00272 -0.00240 -0.01447 0.03293 -0.02481 -0.20326 0.01758 -0.00203 -0.01776 0.01442 -0.00981 -0.00641 -0.00873 0.03449 0.12961 0.00257 -0.01485 -0.00592 0.00927 -0.00736 0.01296 -0.01710 -0.04655 -0.02771 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 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 9.3032 -3.6836 -1.8613 10.1776 -178.0611 -174.0862 -179.9246 -5.1317 -0.9142 0.8780 -0.7038 3.2711 -2.5673 -5.1317 -0.9142 0.8780 423.3556 65.9774 -157.6233 94.5132 76.0400 -83.5263 62.1615 22.3270 -57.4605 5.7749 -12283.5402 -6384.2888 -1244.2317 -987.0968 916.9185 -952.8459 -371.1240 910.3180 -398.8799 -3041.1386 -2307.2391 -1279.9507 -78.1817 289.3530 -348.4511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1561999999997 AuxInfo=1/0/N:16,21,15,13,11,14,18,25,26,12,19,10,27,28,23,24,17,20,22,1,2,6,4,8,9,5,7,3/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.2,26.2/rA:51ClClNNN2N2NNN2CCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s3s10;s11;s3s13;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s9s23;s23;s24;s1s25;s2s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s7;s21;s21;s21;s8;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1979731 0.0958770 0.0680697 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= 321 321 321 321 321 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 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= 24753 NPrTT= 123911 LenC2= 20186 LenP2D= 60493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.83D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 320 320 320 320 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2039.08723136520 -2039.13163563000 -0.044404264801 -2039.45535796894 -0.323722338940 -2039.44557861442 0.009779354520 -2039.56451484296 -0.118936228545 -2039.57218853964 -0.007673696674 -2039.57312538328 -0.000936843642 -2039.57329525130 -0.000169868026 -2039.57330407637 -0.000008825067 -2039.57348996230 -0.000185885932 -2039.57350651220 -0.000016549900 -2039.57349867782 0.000007834388 -2039.57350774540 -0.000009067588 -2039.57350802887 -0.000000283467 -2039.57350803086 -0.000000001985 -2039.57350803108 -0.000000000229 -2039.57350803119 -0.000000000102 -2039.57350803123 -0.000000000040 -2039.57350803 18 2.032010596689e+03 -1.062169123282e+04 3.634566369332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 402653184 MDV= 402413483 LenX= 402413483 LenY= 402296078 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. 3.66017505e+00 -1.44922659e+00 -7.32273081e-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 17 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019238613 -0.045540389 -0.007308605 -0.049618501 0.000141354 0.007792299 0.011587061 -0.006874762 0.013303943 -0.016730336 0.001137298 0.001129938 0.000725291 0.003680809 0.000708269 -0.015813862 -0.002775931 0.001421220 -0.004523618 -0.011727899 -0.003492548 -0.013427487 0.013933215 0.004664259 0.014313847 0.000348187 -0.002090481 0.009925183 0.010047648 0.001968816 -0.002382811 0.003762815 -0.004527172 -0.015119073 0.006181839 -0.006482156 -0.003068177 -0.005839540 -0.006437647 -0.014349203 0.004405240 -0.003949104 -0.005670560 0.009919030 -0.004144611 -0.005566039 -0.001049823 -0.000255005 -0.007955062 -0.001556375 0.001264990 -0.002394326 -0.001468250 0.000051207 -0.009420215 0.000105587 0.002137513 0.012550018 0.002601372 -0.001000651 0.007613302 0.013643466 0.003076755 -0.006136427 0.000542446 0.001914452 0.000599999 0.006282640 0.001912746 0.016156530 -0.004466302 -0.003301085 0.020549547 0.002544545 -0.004155139 0.009824344 0.013905630 0.001570945 0.005988839 0.026966148 0.005039509 0.026581583 -0.003646152 -0.005022997 0.010527984 -0.006196712 0.005803602 0.001613339 -0.001124766 0.003971929 -0.000760640 0.001526922 0.000395173 0.004760752 -0.004742814 -0.000837970 0.000871510 -0.003028624 -0.003921282 0.001085153 0.000100294 0.002528180 0.000481573 -0.001282663 0.000435130 0.004878471 0.002799008 0.000419306 0.004625749 -0.000594819 0.004389174 0.003965641 -0.001956334 -0.000259747 0.001106478 -0.002132201 -0.004001152 0.004795690 -0.000272394 -0.001921791 0.003659498 -0.006295283 0.002848182 0.000591188 -0.005853911 -0.002002573 -0.002326627 -0.001840317 0.005052802 0.007883129 -0.002248227 -0.002338572 0.002520489 -0.009427124 -0.003053621 0.002897587 -0.000520748 -0.003140056 -0.003036694 -0.003787905 -0.000787383 0.003644747 -0.002149293 0.001306912 0.006958480 0.006049335 -0.000314698 -0.004122781 0.007694719 -0.000696686 -0.001621948 0.000080011 0.000335480 0.049618501 0.008845610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2039.59684344347 -2039.59685667009 -0.000013226623 -2039.59685662581 0.000000044283 -2039.59685671981 -0.000000094007 -2039.59685672921 -0.000000009400 -2039.59685673129 -0.000000002075 -2039.59685673135 -0.000000000060 -2039.59685673148 -0.000000000133 -2039.59685673 8 2.031650245631e+03 -1.059055856145e+04 3.619064480740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 402653184 MDV= 402413483 LenX= 402413483 LenY= 402296078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.466977 22.475549 22.510076 22.529805 22.551901 22.572859 22.589395 22.614262 22.618170 22.638993 22.646270 22.657070 22.667665 22.696113 22.698158 22.786219 31.452722 31.503573 31.513066 31.537404 31.544928 31.562153 31.570655 217.660003 217.827868 137.016889 137.016880 22.044248 22.045116 22.043036 22.044957 22.045512 22.049256 22.047067 15.957020 15.956594 15.955769 15.956966 15.956394 15.956419 15.958665 15.953224 15.953328 15.956934 15.958051 15.958896 15.953287 15.953810 15.957118 15.954190 15.957498 15.955243 15.956619 21.398260 21.398188 20.478926 20.478755 20.497784 20.497874 20.497781 20.497896 1.812510 1.818678 1.878768 1.858691 1.767499 2.038595 2.017432 2.092001 2.773582 1.830250 1.855713 1.687346 1.513576 1.461064 1.940596 1.739804 1.862522 1.764020 1.624587 1.560028 1.565838 1.589131 1.475129 1.641197 1.722654 1.502465 1.432800 1.557769 1.441681 1.691717 1.576486 1.225728 1.449138 1.388317 1.411340 1.404444 1.208243 1.063965 1.595238 1.105433 1.200529 1.251307 1.946624 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2.019092 1.974734 2.143218 2.084191 2.015006 1.964132 2.205721 2.389421 2.072015 2.150855 2.289333 2.395726 1.978507 2.275871 1.852750 1.990981 2.233525 2.029304 2.425006 2.368811 2.301768 2.290858 2.380265 2.226516 2.269983 2.063599 2.269299 2.382668 2.256501 2.342525 2.370186 2.741081 3.423498 2.209910 2.783263 2.289751 2.187543 2.212200 2.274368 2.956459 2.333949 2.566823 2.025389 2.572254 2.334005 2.741258 2.518590 2.297901 2.505709 2.996296 2.373494 2.573184 2.718747 2.526422 2.617031 2.552097 2.655002 2.654021 2.676158 2.860842 2.507627 2.769452 2.797594 2.997526 2.738665 2.820427 2.841723 2.746614 2.873800 2.868518 2.919302 2.748241 2.757623 2.874367 2.856598 2.903947 2.975189 2.986653 2.785623 2.788101 2.786949 2.547912 2.671486 2.719855 2.875952 2.802807 3.025793 2.635563 2.949726 2.825979 2.785708 2.868762 2.754782 2.835663 3.019140 2.904234 2.808629 3.433733 2.836485 2.787393 2.969332 2.602302 3.043741 2.911724 2.760284 3.298283 3.543958 3.196490 3.154270 3.730039 3.304487 3.724606 4.119301 3.956799 3.971788 3.848448 16.524029 16.521091 16.517129 16.573725 16.578042 16.513740 34.838348 34.907838 57.406942 57.408167 57.399483 57.402714 57.407059 57.406429 57.409187 57.411019 57.411632 57.406349 57.396285 57.389940 57.385921 57.387311 57.383763 57.386179 57.398029 57.389497 57.384477 80.073285 80.070435 80.071278 80.072087 80.072366 80.071200 80.068536 561.859446 562.042609 2.031650245631D+03 PT11904.300S 2018-03-29T03:35:35.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.08809 0.91955 1.79938 1.78744 1.80223 0.22708 0.22809 0.22756 0.88647 0.73423 0.91502 0.84698 0.61438 0.95510 0.74381 1.22405 0.97437 1.00974 1.08816 0.91919 1.78322 1.80374 1.80215 0.22837 0.22682 0.22758 0.68124 0.94108 0.91380 0.52806 0.93351 0.95470 1.15955 0.83070 0.83814 0.79835 1.03728 0.98378 0.94622 0.23710 0.15540 0.11536 1.15910 0.83114 0.81393 0.75845 0.97050 0.97893 1.16980 0.14315 0.16590 0.44276 1.15959 0.83048 0.86772 0.74568 1.02698 1.00629 0.93897 0.17931 0.12607 0.30632 1.15973 0.83034 0.88316 0.74328 0.91983 1.08561 0.93106 -0.05098 0.28662 0.31598 1.15909 0.83123 0.82283 0.72379 0.95868 1.00945 1.16360 0.06151 0.19777 0.42126 1.15915 0.83107 0.82702 0.75942 1.00716 0.97067 1.13726 0.19055 0.16144 0.43662 1.15978 0.83031 0.88219 0.77103 0.88693 1.09031 0.93645 -0.04195 0.27118 0.31750 1.17439 0.81404 0.73195 0.57770 0.84242 0.84248 0.88902 0.04646 0.05495 0.02904 1.17427 0.81418 0.72109 0.64009 0.88810 0.88365 0.89994 0.14935 0.12623 0.20173 1.17436 0.81409 0.73061 0.64996 0.84949 0.87978 0.89588 0.16829 0.16697 0.12848 1.17427 0.81422 0.72285 0.62730 0.88841 0.89596 0.88322 0.12812 0.15199 0.12060 1.17434 0.81420 0.73047 0.63706 0.93102 0.84928 0.84822 0.18153 0.12179 0.06423 1.17435 0.81421 0.73358 0.61151 0.88663 0.91831 0.81804 0.08959 0.16287 0.10200 1.17421 0.81427 0.72480 0.69391 0.87669 0.92121 0.92617 0.13672 0.20128 0.23900 1.17442 0.81412 0.78050 0.21344 0.89942 0.86826 0.78137 0.00850 -0.00631 0.14762 1.17419 0.81414 0.73714 0.52292 0.92066 0.89737 0.86499 0.23360 0.08033 0.26247 1.17447 0.81403 0.77672 0.31874 0.87648 0.91893 0.74904 -0.11023 0.01177 0.18733 1.17439 0.81431 0.77858 0.26607 0.85475 0.87246 0.80688 0.02838 0.23468 0.18843 1.17416 0.81429 0.72552 0.71823 0.91284 0.91064 0.92880 0.19561 0.20873 0.21061 1.17437 0.81431 0.77450 0.23882 0.87192 0.81295 0.84932 -0.00411 0.16444 0.19436 1.17430 0.81393 0.75830 0.31425 0.81222 0.94726 0.84386 -0.05097 -0.10849 0.20056 1.17432 0.81396 0.76018 0.39532 0.92637 0.84593 0.83087 -0.06405 0.07216 0.21298 1.17426 0.81397 0.74393 0.51941 0.90792 0.93076 0.81927 -0.00486 0.12091 0.22776 1.17430 0.81405 0.74699 0.53938 0.91880 0.92327 0.80382 0.11587 0.09183 0.21783 1.17429 0.81391 0.74163 0.63008 0.92268 0.81642 0.87837 -0.02811 -0.08010 0.22954 1.17430 0.81393 0.74266 0.62411 0.79633 0.94546 0.87460 -0.05687 -0.01137 0.23017 0.50441 0.24847 0.51415 0.29037 0.51325 0.25098 0.51440 0.28137 0.51263 0.23597 0.51074 0.27281 0.51365 0.28007 0.51444 0.26702 0.51386 0.30453 0.51469 0.29030 0.51321 0.27327 0.49904 0.19927 0.51555 0.25575 0.51670 0.26437 0.51206 0.26049 0.51757 0.24569 0.47386 0.16198 0.50858 0.25800 0.50547 0.23503 0.50882 0.25900 0.47285 0.12682 0.50848 0.24927 0.50941 0.21538 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 Cl N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.016412 0.016412 -0.101884 -0.433679 -0.187416 -0.104636 -0.349208 -0.480343 -0.103720 -0.002469 -0.498630 -0.457905 -0.406924 -0.352131 -0.311088 -0.708237 0.318656 -0.507810 0.282708 -0.018929 -0.799423 0.109104 0.294773 0.031956 -0.253344 -0.346136 -0.098709 -0.133332 0.247120 0.195477 0.235763 0.204232 0.251402 0.216444 0.206276 0.218538 0.181609 0.195002 0.213517 0.301684 0.228706 0.218930 0.227442 0.236742 0.364165 0.233417 0.259497 0.232182 0.400331 0.242252 0.275204 0.00000 -14.01645 -14.00437 -14.00339 -13.98837 -10.02230 -10.00723 -10.00706 -9.96970 -9.96600 -9.96371 -9.95829 -9.94922 -9.93520 -9.93147 -9.92852 -9.92671 -9.92043 -9.91922 -9.91879 -9.91362 -9.91082 -9.90305 -9.88737 -9.17781 -9.17308 -7.00381 -6.99917 -6.98974 -6.98935 -6.98497 -6.98455 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97471 1.01006 1.08994 0.92357 1.79997 1.78561 1.80187 0.22743 0.22875 0.22786 0.88897 0.70419 0.90700 0.89469 0.64284 0.96235 0.74383 1.22402 0.97470 1.01008 1.09023 0.92292 1.78167 1.80343 1.80237 0.22903 0.22719 0.22782 0.65437 0.93296 0.91341 0.56798 0.95636 0.97133 1.15945 0.83081 0.83173 0.77883 1.06376 0.98067 0.95143 0.23982 0.13372 0.11045 1.15909 0.83115 0.81443 0.75223 0.97555 0.97975 1.16811 0.14928 0.15589 0.43798 1.15954 0.83054 0.86327 0.74177 1.03920 1.00149 0.95154 0.20834 0.11762 0.31294 1.15972 0.83034 0.88359 0.74159 0.92082 1.08654 0.93416 -0.05391 0.28396 0.31426 1.15905 0.83124 0.82383 0.70925 0.96494 1.02293 1.16359 0.05152 0.20368 0.41711 1.15913 0.83104 0.82885 0.75489 1.02203 0.98205 1.12422 0.20748 0.15472 0.42482 1.15977 0.83032 0.88183 0.77002 0.89361 1.07740 0.94754 -0.04430 0.25101 0.31201 1.17435 0.81405 0.73146 0.57067 0.84981 0.84799 0.89298 0.04751 0.05752 0.03021 1.17428 0.81419 0.72084 0.64497 0.88601 0.87984 0.89720 0.15312 0.12456 0.19537 1.17435 0.81410 0.73040 0.64507 0.85293 0.87843 0.89747 0.15717 0.15553 0.12737 1.17428 0.81422 0.72303 0.62957 0.88967 0.89127 0.88208 0.13435 0.14617 0.11502 1.17433 0.81420 0.73023 0.63860 0.92964 0.85433 0.84692 0.18880 0.11881 0.05893 1.17436 0.81422 0.73352 0.60967 0.89551 0.91578 0.80954 0.10539 0.14184 0.10205 1.17423 0.81432 0.72321 0.70138 0.88356 0.90497 0.92493 0.16008 0.19459 0.23512 1.17441 0.81412 0.78112 0.20410 0.90471 0.86702 0.78157 0.00862 -0.01237 0.14799 1.17421 0.81416 0.73599 0.54056 0.91360 0.89357 0.86237 0.22553 0.07816 0.26405 1.17450 0.81404 0.77559 0.33915 0.87290 0.91081 0.74399 -0.10611 0.01791 0.18749 1.17436 0.81429 0.77928 0.24596 0.86069 0.87646 0.81169 0.02312 0.21540 0.18352 1.17418 0.81430 0.72531 0.72361 0.90632 0.90637 0.92665 0.19067 0.20563 0.21093 1.17431 0.81427 0.77704 0.21997 0.88155 0.83079 0.85199 -0.00026 0.17927 0.19308 1.17429 0.81395 0.76003 0.29104 0.81725 0.94185 0.84910 -0.03643 -0.11768 0.18025 1.17433 0.81395 0.75927 0.40567 0.92520 0.84304 0.83152 -0.06277 0.07334 0.21198 1.17429 0.81404 0.74436 0.54276 0.89960 0.92313 0.82119 0.02998 0.15524 0.23438 1.17433 0.81406 0.74844 0.55172 0.91740 0.90846 0.80408 0.10991 0.08663 0.22066 1.17443 0.81396 0.73776 0.67867 0.90424 0.77873 0.86348 -0.03423 -0.07220 0.21374 1.17443 0.81398 0.73816 0.67334 0.75533 0.92630 0.86592 -0.04380 -0.03792 0.21562 0.51413 0.24537 0.51190 0.29912 0.51346 0.25238 0.50912 0.30981 0.51586 0.23500 0.51160 0.27381 0.51306 0.28208 0.51790 0.25517 0.50974 0.32244 0.51186 0.30595 0.51606 0.26485 0.49649 0.19788 0.50925 0.25124 0.51279 0.27227 0.50887 0.26742 0.51210 0.25659 0.48038 0.15688 0.50633 0.26077 0.50678 0.23524 0.50653 0.26168 0.45948 0.11895 0.50565 0.21200 0.50827 0.21642 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 Cl N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.037650 -0.033687 -0.080659 -0.423456 -0.226241 -0.101082 -0.347136 -0.489221 -0.079205 -0.016564 -0.490378 -0.432805 -0.399647 -0.354801 -0.301873 -0.716377 0.328705 -0.502192 0.269726 0.015237 -0.783968 0.077986 0.326361 0.024469 -0.338972 -0.335696 -0.058585 -0.081368 0.240504 0.188982 0.234160 0.181064 0.249147 0.214589 0.204857 0.226930 0.167814 0.182199 0.219092 0.305634 0.239508 0.214944 0.223710 0.231310 0.362747 0.232892 0.257984 0.231786 0.421568 0.282348 0.275312 0.00000 4.09153912e+00 -1.16033227e+00 -7.57308533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3997 -2.9493 -1.9249 10.9798 -182.2165 -175.0254 -179.7684 -4.3489 -2.0587 0.6610 -3.2131 3.9781 -0.7650 -4.3489 -2.0587 0.6610 450.9532 60.1187 -127.5596 98.7832 84.3076 -71.3475 63.2738 19.3404 -47.6327 7.8886 -12208.9153 -6670.6968 -1168.1288 -979.5136 683.9654 -931.1369 -369.1345 701.1465 -396.6726 -3075.1524 -2255.9209 -1312.7450 -82.2490 221.8131 -341.8464 0 -2039.5968567 7.658E-9 1.281E-5 -2.38885,2.957585,-0.568735,-3.2333275,-1.5306263,0.4914538 C01 [X(C19H23Cl2N7)] 4.0915391 -1.1603323 -0.7573085 @ -0.000006687 -0.000016866 0.000002759 -0.000015106 0.000005579 0.000009894 -0.000007349 -0.000001082 -0.000002395 0.000025133 -0.000014891 -0.000014261 0.000015018 0.000003182 -0.000014188 -0.000011278 -0.000010053 -0.000013439 -0.000005842 0.000013544 0.000016336 0.000003401 0.000016599 -0.000019068 -0.000018865 0.000036667 -0.000035920 0.000007606 0.000023837 0.000000856 -0.000007267 -0.000015225 -0.000012522 -0.000013302 -0.000005043 0.000018665 -0.000003494 0.000003235 0.000002489 0.000000575 -0.000024970 -0.000031862 -0.000004995 -0.000000938 0.000009057 -0.000011418 -0.000009807 -0.000001629 -0.000004101 -0.000011055 0.000024768 -0.000006389 0.000012945 0.000002777 0.000005198 -0.000033461 -0.000015174 0.000028591 0.000009228 -0.000012895 0.000016472 0.000016463 0.000009792 0.000010322 -0.000035890 0.000042068 0.000002603 -0.000016164 -0.000008061 0.000005747 -0.000008656 0.000021211 0.000024671 0.000014620 0.000010305 -0.000005658 0.000004505 0.000013759 0.000002384 0.000034532 0.000015691 0.000031163 0.000003982 0.000001778 -0.000013783 0.000000263 -0.000005224 -0.000003233 -0.000003078 0.000000461 -0.000005246 0.000001139 -0.000000826 -0.000002511 -0.000006749 -0.000002951 0.000006421 0.000001289 0.000000211 -0.000004749 0.000000363 0.000002284 -0.000003954 0.000001591 0.000006462 -0.000003735 0.000002236 0.000005241 -0.000000906 -0.000000489 0.000005666 0.000002283 0.000002233 -0.000004075 -0.000004655 0.000009582 0.000011718 -0.000010866 0.000002938 -0.000010360 0.000002116 0.000011327 0.000004838 -0.000003975 0.000002513 0.000011310 0.000010078 0.000008232 -0.000001667 -0.000003253 -0.000002391 -0.000004633 0.000003879 0.000003700 -0.000003949 -0.000002961 -0.000002170 -0.000009860 0.000003172 -0.000008681 -0.000006113 0.000004858 -0.000009938 -0.000019928 -0.000015252 -0.000007297 -0.000004231 -0.000015910 -0.000004241 0.000001498 0.000005050 0.000002814 0.000003335 397.1561999999997 AuxInfo=1/0/N:16,21,15,13,11,14,18,25,26,12,19,10,27,28,23,24,17,20,22,1,2,6,4,8,9,5,7,3/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.2,26.2/rA:51ClClNNN2N2NNN2CCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s3s10;s11;s3s13;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s9s23;s23;s24;s1s25;s2s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s7;s21;s21;s21;s8;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285315 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H23Cl2N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.1561999999997 0 1 AuxInfo=1/0/N:16,21,15,13,11,14,18,25,26,12,19,10,27,28,23,24,17,20,22,1,2,6,4,8,9,5,7,3/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.2,26.2/rA:51ClClNNN2N2NNN2CCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s3s10;s11;s3s13;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s9s23;s23;s24;s1s25;s2s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s7;s21;s21;s21;s8;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4847.inp" -scrdir="/scratch/" chk=000285315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285315 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000448 0.000081 0.065172 0.024068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2900.2469787723 342 788 342 110 110 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 C19H23Cl2N7 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 0 397.1561999999997 AuxInfo=1/0/N:16,21,15,13,11,14,18,25,26,12,19,10,27,28,23,24,17,20,22,1,2,6,4,8,9,5,7,3/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,25.2,26.2/rA:51ClClNNN2N2NNN2CCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s3s10;s11;s3s13;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s9s23;s23;s24;s1s25;s2s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s7;s21;s21;s21;s8;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1979731 0.0958770 0.0680697 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= 24753 NPrTT= 123911 LenC2= 20186 LenP2D= 60493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.83D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 320 320 320 320 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2039.13321314237 -2039.18607603766 -0.052862895283 -2039.50367000396 -0.317593966304 -2039.48454006922 0.019129934738 -2039.58948738727 -0.104947318044 -2039.59603898988 -0.006551602612 -2039.59661707519 -0.000578085311 -2039.59673966975 -0.000122594561 -2039.59674751633 -0.000007846583 -2039.59693841178 -0.000190895450 -2039.59695219464 -0.000013782857 -2039.59694576376 0.000006430880 -2039.59695324191 -0.000007478144 -2039.59695347091 -0.000000229001 -2039.59695347264 -0.000000001731 -2039.59695347287 -0.000000000236 -2039.59695347284 0.000000000030 -2039.59695347299 -0.000000000146 -2039.59695347 18 2.031649482020e+03 -1.059055673239e+04 3.619063318122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 402653184 MDV= 402412919 LenX= 402412919 LenY= 402295514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 9.54D+02 1.91D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 2.21D+02 1.87D+00. 153 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 9.93D-01 1.69D-01. 153 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.19D-03 3.09D-03. 103 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.84D-07 4.22D-05. 19 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 3.76D-11 5.01D-07. 2 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 8.37D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 736 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.274 19.261 303.899 -0.731 -14.705 152.122 755.734 20.495 585.383 -12.558 -41.091 245.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12836.900S 2018-03-29T04:29:21.000+02:00 -100.69890 -100.69412 -14.05592 -14.04547 -14.04222 -14.01647 -14.00438 -14.00340 -13.98836 -10.02232 -10.00725 -10.00707 -9.96972 -9.96601 -9.96371 -9.95830 -9.94922 -9.93520 -9.93148 -9.92853 -9.92671 -9.92045 -9.91923 -9.91879 -9.91362 -9.91083 -9.90305 -9.88737 -9.17782 -9.17309 -7.00383 -6.99918 -6.98975 -6.98936 -6.98498 -6.98456 -0.96089 -0.93479 -0.89627 -0.86065 -0.85222 -0.82261 -0.81561 -0.80733 -0.76512 -0.75140 -0.74424 -0.72505 -0.69677 -0.67843 -0.67564 -0.66093 -0.66067 -0.62235 -0.60209 -0.60045 -0.58276 -0.56710 -0.55414 -0.55160 -0.54024 -0.52143 -0.50889 -0.50753 -0.48702 -0.46492 -0.46432 -0.45346 -0.43657 -0.43369 -0.42991 -0.42750 -0.42414 -0.41838 -0.41615 -0.40377 -0.40118 -0.39878 -0.39589 -0.38872 -0.37900 -0.37624 -0.36716 -0.36044 -0.35818 -0.35035 -0.34952 -0.34339 -0.33680 -0.33442 -0.32474 -0.32330 -0.31319 -0.30396 -0.29992 -0.29544 -0.29084 -0.28882 -0.27604 -0.27166 -0.26842 -0.26553 -0.25111 -0.23882 -0.22697 -0.22106 -0.21204 -0.20081 -0.18379 -0.18151 -0.07165 -0.05809 -0.03765 -0.03375 -0.01966 0.02311 0.02365 0.03386 0.05543 0.06864 0.06997 0.07320 0.07364 0.08296 0.08999 0.09347 0.09813 0.10488 0.10739 0.11332 0.11875 0.12409 0.12670 0.12964 0.13571 0.13759 0.14237 0.14432 0.14740 0.14970 0.15207 0.15424 0.16528 0.16943 0.17357 0.17789 0.17930 0.18264 0.18467 0.18829 0.19099 0.19582 0.20855 0.21052 0.21434 0.21635 0.21978 0.22131 0.23038 0.23403 0.23799 0.24195 0.24906 0.25855 0.25973 0.26312 0.26900 0.27229 0.27636 0.28142 0.28845 0.29465 0.29909 0.30144 0.30636 0.31534 0.31760 0.32394 0.32993 0.33170 0.33698 0.34023 0.34206 0.34664 0.34842 0.35298 0.36167 0.36416 0.36546 0.37145 0.37602 0.37896 0.38324 0.38836 0.39427 0.39670 0.40140 0.40693 0.41343 0.41482 0.41942 0.42664 0.43310 0.43695 0.44205 0.44434 0.45260 0.46401 0.46841 0.47163 0.47822 0.47952 0.49110 0.49986 0.51300 0.51711 0.52129 0.52830 0.53748 0.54284 0.55782 0.56041 0.57034 0.58420 0.60404 0.61052 0.61595 0.62599 0.63296 0.64544 0.64724 0.65309 0.66107 0.66890 0.67313 0.68079 0.69175 0.71434 0.72229 0.72815 0.73252 0.73736 0.74359 0.75591 0.78034 0.78932 0.80157 0.81157 0.82654 0.83678 0.84379 0.86471 0.87564 0.87880 0.88555 0.89222 0.90696 0.91647 0.92875 0.94341 0.94722 0.95564 0.96183 0.97334 0.98438 0.99983 1.00306 1.01543 1.02225 1.03524 1.04672 1.05438 1.05901 1.07116 1.07845 1.08568 1.10174 1.10368 1.12382 1.12756 1.13759 1.15041 1.15766 1.16702 1.18316 1.18916 1.20239 1.21158 1.21865 1.25178 1.26206 1.26765 1.29100 1.31148 1.33333 1.35715 1.37080 1.41196 1.42616 1.43526 1.44780 1.47783 1.49988 1.52432 1.59278 1.60932 5.86656 5.87097 5.90386 5.90796 5.93124 5.97366 8.76252 8.91534 22.28757 22.38589 22.44254 22.46696 22.47554 22.51006 22.52980 22.55190 22.57285 22.58939 22.61425 22.61817 22.63900 22.64626 22.65707 22.66765 22.69611 22.69814 22.78622 31.45272 31.50355 31.51306 31.53740 31.54492 31.56213 31.57066 217.65999 217.82785 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 Cl N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.037642 -0.033732 -0.080994 -0.423361 -0.225859 -0.100988 -0.346867 -0.489167 -0.079201 -0.016771 -0.489964 -0.432719 -0.399933 -0.354670 -0.301604 -0.716382 0.328563 -0.501994 0.269720 0.014452 -0.784002 0.077709 0.326497 0.024542 -0.339074 -0.335797 -0.058595 -0.081252 0.240549 0.188921 0.234107 0.181079 0.249143 0.214678 0.204878 0.226936 0.167858 0.182183 0.219021 0.305639 0.239495 0.214934 0.223698 0.231271 0.362733 0.232906 0.257993 0.231801 0.421560 0.282363 0.275342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl N N N N N N N C C C C C C C C C C C C C C C C C C C -0.037642 -0.033732 -0.080994 -0.117722 -0.225859 -0.100988 0.015866 -0.067607 -0.079201 0.223777 -0.066936 -0.002497 0.019623 0.040124 0.099600 -0.038256 0.328563 -0.270724 0.269720 0.014452 -0.061303 0.077709 0.326497 0.024542 -0.056711 -0.060455 -0.058595 -0.081252 0.00000 -3.63086543e+00 2.33995305e+00 6.23421492e-02 4.51273691e+02 1.92607655e+01 3.03898728e+02 -7.31081568e-01 -1.47050153e+01 1.52121619e+02 -81.2698 -3.3881 -0.0010 0.0009 0.0014 3.9079 9.9384 26.9169 30.1558 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 -81.2680 26.3993 30.0784 33.2988 42.4999 55.4017 67.1267 90.4990 100.2449 119.9753 130.7989 144.5157 150.5490 178.9619 193.3932 199.2789 209.8488 218.4652 234.8820 248.3311 251.4315 270.5577 282.2837 298.4729 311.9237 324.8294 348.7575 364.5735 389.4542 391.2991 403.7286 428.7388 432.8247 443.2524 469.7470 493.4741 494.3532 516.1736 544.7039 578.5872 586.1412 625.0149 625.5884 653.4700 658.1428 677.7453 701.7865 709.9464 725.7855 745.0648 746.7367 754.0285 766.2565 800.9997 831.5434 836.8750 846.8126 864.3301 867.4514 872.7825 894.6626 903.8090 912.3163 930.0884 949.3448 950.4673 961.3707 981.5458 990.9616 1008.5477 1047.7729 1051.4045 1075.0124 1080.9016 1087.0503 1100.8475 1106.5878 1123.6752 1130.7478 1149.2970 1152.3274 1153.2098 1191.0445 1198.6705 1216.9045 1224.3532 1231.2991 1254.1641 1259.6984 1272.1614 1278.7730 1288.5674 1295.1106 1313.6065 1317.2604 1338.1025 1348.1957 1352.3653 1364.7616 1368.6037 1373.5787 1389.2236 1391.1274 1398.6597 1403.7063 1417.4184 1441.6736 1450.0962 1458.8971 1459.6337 1463.2812 1466.3679 1469.1504 1472.0949 1474.8951 1478.5319 1481.7341 1486.7724 1492.6261 1546.0774 1559.9818 1579.3954 1604.4849 1640.8355 2823.9622 2832.0828 2851.4896 2955.4039 2989.1399 2992.2362 2995.9076 3012.7540 3014.5268 3038.2062 3043.6673 3058.9579 3063.5122 3069.1930 3084.5253 3094.2048 3122.1117 3156.4427 3159.0910 3183.9802 3326.8295 3561.3072 3562.3246 1.0242 6.1689 5.7051 6.7939 4.2438 4.6562 4.3604 2.8229 5.9104 6.4534 2.4350 3.4150 3.6454 11.9799 7.4999 5.3861 3.6129 3.4926 3.8220 1.7101 3.4174 6.2304 2.0851 6.9726 6.9003 3.4391 2.9447 5.8751 3.8711 8.7101 3.4195 4.6891 3.0711 2.7724 1.1949 2.2907 3.3379 5.1933 5.3517 3.3407 2.9541 7.5411 7.5757 6.3806 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