Gaussian 09 GINC-KIMIK2027 CBGUSER 000280874 EM64L-G09RevD.01 24-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 399.7659999999997 0 1 AuxInfo=1/0/N:31,24,30,28,29,20,21,25,26,18,19,12,13,16,17,14,15,22,23,7,11,8,9,27,10,6,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.2/rA:52ClNN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s6;s4;s5;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20s21;s16;s17;s1s22s23;s18;s19;s25s26;s28s29;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29683.inp" -scrdir="/scratch/" chk=000280874.chk nprocshared=4 mem=7GB #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 000280874 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 1 2 2 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 28 29 29 30 31 27 3 5 10 6 5 6 8 9 7 11 32 33 12 13 14 15 16 17 18 19 20 34 21 35 22 36 23 37 25 38 26 39 28 40 29 41 24 42 24 43 27 44 27 45 46 30 47 30 48 31 49 31 50 51 52 1.7258 1.3673 1.4091 1.4435 1.364 1.4048 1.4402 1.4591 1.4614 1.489 1.509 1.1126 1.1146 1.4053 1.4053 1.4062 1.4061 1.4051 1.4055 1.4028 1.4026 1.3966 1.0892 1.3969 1.0883 1.3962 1.0922 1.396 1.0912 1.3964 1.0902 1.3963 1.0922 1.3973 1.0889 1.3973 1.09 1.3989 1.089 1.3985 1.0888 1.3969 1.0902 1.3972 1.0901 1.0879 1.399 1.0902 1.3989 1.0902 1.3986 1.0884 1.3986 1.0885 1.0889 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 5 5 6 2 2 4 3 3 4 6 6 6 11 11 32 4 4 12 5 5 14 2 2 16 7 7 18 8 8 20 8 8 21 9 9 22 9 9 23 10 10 25 10 10 26 11 11 28 11 11 29 12 12 24 13 13 24 14 14 27 15 15 27 20 20 21 16 16 30 17 17 30 1 1 22 18 18 31 19 19 31 25 25 26 28 28 29 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 5 10 10 6 6 8 8 4 9 9 4 7 7 11 32 33 32 33 33 12 13 13 14 15 15 16 17 17 18 19 19 20 34 34 21 35 35 22 36 36 23 37 37 25 38 38 26 39 39 28 40 40 29 41 41 24 42 42 24 43 43 27 44 44 27 45 45 21 46 46 30 47 47 30 48 48 22 23 23 31 49 49 31 50 50 26 51 51 29 52 52 111.3057 120.0103 128.6659 106.6977 105.9371 127.3949 126.6641 106.0999 125.0425 128.8415 109.953 122.1972 127.8412 110.7386 109.7595 110.1139 110.5351 110.2886 105.2708 120.1628 120.123 119.7141 119.3079 120.6313 120.0402 119.6827 119.2382 121.0765 119.9811 120.2028 119.8161 119.9504 119.7124 120.3366 119.9507 119.8724 120.1753 120.173 119.7549 120.0698 120.1627 119.9768 119.8604 118.9547 120.7896 120.2551 118.9951 120.2272 120.7729 119.9616 119.9447 120.0912 119.9343 120.0707 119.9905 120.2548 119.7969 119.9483 120.2489 119.8224 119.9286 118.7369 120.6071 120.6555 118.7508 120.6217 120.6273 119.8805 120.0501 120.0693 120.4773 119.5378 119.984 120.4347 119.5657 119.9996 118.9514 118.9151 122.1334 120.2147 119.8185 119.9667 120.2454 119.7732 119.9813 120.0525 119.9662 119.9806 119.8243 120.0842 120.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 3 3 10 10 3 3 5 5 2 2 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 3 3 3 4 4 4 6 6 32 32 33 33 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 2 2 17 17 2 2 16 16 7 7 19 19 7 7 18 18 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 10 10 38 38 10 10 39 39 11 11 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 3 3 5 5 5 5 10 10 10 10 6 6 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 6 6 4 9 4 9 16 17 16 17 4 7 2 9 2 9 3 7 3 7 12 13 12 13 14 15 14 15 11 32 33 11 32 33 18 19 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 25 38 25 38 26 39 26 39 28 40 28 40 29 41 29 41 24 42 24 42 24 43 24 43 27 44 27 44 27 45 27 45 30 47 30 47 30 48 30 48 31 49 31 49 31 50 31 50 21 46 21 46 20 46 20 46 1 23 1 23 1 22 1 22 26 51 26 51 25 51 25 51 29 52 29 52 28 52 28 52 -0.469 178.1133 0.8069 -177.8365 -177.6208 3.7358 -139.7944 39.6297 38.5139 -142.062 -0.054 178.9539 -0.7891 177.7849 179.9028 -1.5232 0.5428 -178.3941 179.8575 0.9206 59.0672 -121.0129 -120.1034 59.8166 -130.7004 50.9511 50.9732 -127.3753 -99.0851 138.6003 23.1585 79.734 -42.5806 -158.0224 89.3011 -90.7232 -148.8381 31.1376 -32.8404 147.1353 179.6583 -0.0402 -0.262 -179.9605 -179.6388 0.8272 0.2815 -179.2525 -178.9573 0.493 -0.5988 178.8515 178.9277 -0.954 0.5912 -179.2904 -179.4564 0.8325 1.1303 -178.5808 179.7852 -1.0035 -0.7989 178.4123 179.3585 -1.2102 -0.6172 178.814 -179.3626 1.4107 0.6131 -178.6136 0.0584 -179.9088 179.755 -0.2121 -0.0977 -179.9945 179.435 -0.4619 0.1938 179.9413 -179.2548 0.4927 -0.1789 179.9952 179.7029 -0.123 -0.6346 179.7001 179.078 -0.5873 -0.0327 179.9191 -179.2395 0.7123 0.1603 -179.9236 -179.2701 0.646 -0.1524 179.9731 179.0749 -0.7996 0.1265 -179.9473 -179.9064 0.0199 -0.1068 179.967 179.79 -0.1363 -179.8579 0.2257 0.3947 -179.5217 179.8504 -0.2331 -0.3237 179.5928 -0.1773 -179.8727 179.4865 -0.2089 0.5171 -179.7876 -179.4344 0.2609 0.3013 -179.8711 -179.6146 0.213 -0.3054 179.8671 179.5689 -0.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 312 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 52 52 52 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= 27028 NPrTT= 138263 LenC2= 22555 LenP2D= 68858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00548 0.00608 0.01015 0.01146 0.01380 0.01431 0.01557 0.01625 0.01729 0.01802 0.01811 0.01933 0.01965 0.01988 0.02022 0.02045 0.02058 0.02063 0.02069 0.02078 0.02080 0.02094 0.02099 0.02102 0.02103 0.02103 0.02107 0.02109 0.02109 0.02112 0.02115 0.02115 0.02120 0.02120 0.02123 0.02123 0.02129 0.02133 0.02134 0.02135 0.02146 0.02201 0.02282 0.02400 0.03686 0.04509 0.05350 0.06254 0.10009 0.12399 0.14612 0.15283 0.15683 0.15778 0.15906 0.15971 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16023 0.16038 0.16056 0.16390 0.17072 0.20972 0.21929 0.21971 0.21999 0.22005 0.22008 0.22018 0.22127 0.23012 0.23244 0.23445 0.23523 0.23995 0.24275 0.24536 0.24907 0.25000 0.25075 0.25316 0.25539 0.27195 0.31031 0.32100 0.32172 0.32503 0.33648 0.34481 0.34547 0.34582 0.34628 0.34729 0.34794 0.34796 0.34804 0.34833 0.34874 0.34918 0.34936 0.34945 0.34962 0.34998 0.35018 0.35059 0.35086 0.35134 0.35306 0.36609 0.37328 0.38259 0.39939 0.41216 0.41441 0.41549 0.41596 0.41675 0.41708 0.41737 0.41903 0.43819 0.44511 0.44889 0.45034 0.45080 0.45208 0.45349 0.45452 0.45696 0.45759 0.45899 0.45944 0.46054 0.46132 0.46149 0.46222 0.46741 0.47901 0.49049 0.52618 RFO step: Lambda=-1.35335418D-07. 1 2 0.00135347 0.00000067 0.00000039 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 3.44730 2.64881 2.64918 2.71563 2.57597 2.67323 2.72057 2.80323 2.79375 2.85586 2.89683 2.08458 2.08982 2.68620 2.68707 2.68523 2.68771 2.67586 2.67598 2.68108 2.67667 2.66706 2.07007 2.66899 2.07199 2.66617 2.06807 2.66558 2.06844 2.66749 2.06593 2.66515 2.06566 2.66806 2.07285 2.67319 2.07307 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0.00002 0.00001 0.00006 -0.00018 -0.00013 -0.00007 -0.00006 0.00008 0.00008 0.00008 0.00002 0.00006 0.00001 -0.00003 -0.00003 0.00010 0.00010 -0.00010 -0.00007 0.00002 0.00005 0.00014 0.00012 0.00013 0.00011 -0.00017 0.00015 -0.00050 -0.00019 -0.00009 -0.00010 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00005 0.00012 0.00002 0.00012 0.00002 -0.00005 0.00005 -0.00008 0.00002 0.00000 -0.00009 0.00002 -0.00007 0.00001 0.00010 -0.00030 -0.00021 3.44708 2.64856 2.64920 2.71572 2.57605 2.67324 2.72056 2.80330 2.79379 2.85580 2.89685 2.08462 2.08983 2.68626 2.68712 2.68526 2.68773 2.67586 2.67598 2.68115 2.67670 2.66711 2.07009 2.66903 2.07200 2.66617 2.06809 2.66559 2.06847 2.66753 2.06596 2.66521 2.06567 2.66812 2.07286 2.67319 2.07310 2.67326 2.07074 2.67269 2.07115 2.66101 2.06646 2.66229 2.06654 2.07059 2.67176 2.06996 2.67377 2.07011 2.67465 2.07164 2.67055 2.07128 2.06971 2.07102 1.95071 2.05237 2.27642 1.83205 1.84313 2.22511 2.21332 1.85327 2.17772 2.25109 1.94547 2.08212 2.25280 1.97122 1.92190 1.87543 1.90692 1.91081 1.87493 2.11363 2.10355 2.06599 2.09303 2.11967 2.06992 2.11457 2.06781 2.10005 2.09774 2.11191 2.07350 2.10832 2.08084 2.09395 2.10958 2.08361 2.08962 2.11324 2.08668 2.08326 2.11137 2.09223 2.07957 2.08578 2.10053 2.09678 2.08786 2.07700 2.11822 2.10563 2.07965 2.09790 2.10632 2.08557 2.09126 2.09996 2.08841 2.09480 2.09779 2.08979 2.09556 2.07279 2.10615 2.10424 2.07408 2.10565 2.10344 2.08473 2.09913 2.09933 2.10403 2.08231 2.09674 2.10253 2.08480 2.09586 2.07979 2.07845 2.12494 2.09793 2.09224 2.09302 2.09691 2.09091 2.09536 2.08579 2.09836 2.09899 2.08605 2.09858 2.09855 -0.01077 3.04820 0.01667 -3.07821 -3.02868 0.15963 -2.44541 0.65434 0.59532 -2.58811 0.00055 3.06900 -0.01522 3.07700 -3.09861 -0.00639 0.00940 -3.05000 3.09331 0.03391 0.92096 -2.22729 -2.15059 0.98434 -2.36066 0.81741 0.83866 -2.26646 -1.66162 2.48451 0.44753 1.39225 -0.74480 -2.78178 1.10088 -2.04910 -3.03690 0.09631 -0.98802 2.14519 3.13419 0.00622 -0.00089 -3.12885 -3.13058 0.04042 0.00453 -3.10765 -3.11083 0.03076 -0.00468 3.13691 3.11427 -0.01995 0.00868 -3.12554 3.12795 0.00186 0.02897 -3.09712 -3.12080 0.00567 -0.02069 3.10578 3.12631 -0.01779 -0.00708 3.13200 -3.12847 0.02184 0.00485 -3.12802 -0.00325 -3.13807 3.12461 -0.01020 -0.00406 -3.13568 3.10803 -0.02359 -0.00218 -3.14112 3.13941 0.00048 -0.00568 -3.14100 3.12859 -0.00674 -0.01635 3.14101 3.10977 -0.01605 -0.00035 3.14142 -3.12646 0.01532 0.00400 -3.13608 -3.13506 0.00806 0.00047 -3.13934 3.13332 -0.00649 0.00377 -3.13989 3.13855 -0.00510 -0.00014 -3.13967 3.13145 -0.00808 -3.13807 0.00536 0.00086 -3.13889 -3.14123 -0.00147 -0.00590 3.13386 -0.00443 -3.13627 3.12126 -0.01057 0.01286 -3.13850 -3.12892 0.00291 0.00143 3.14130 3.14150 -0.00182 -0.00364 3.13967 3.13617 -0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.005512 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.294545e-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 R55 R56 1 2 2 2 3 4 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 28 29 29 30 31 27 3 5 10 6 5 6 8 9 7 11 32 33 12 13 14 15 16 17 18 19 20 34 21 35 22 36 23 37 25 38 26 39 28 40 29 41 24 42 24 43 27 44 27 45 46 30 47 30 48 31 49 31 50 51 52 1.8242 1.4017 1.4019 1.437 1.3631 1.4146 1.4397 1.4834 1.4784 1.5113 1.5329 1.1031 1.1059 1.4215 1.4219 1.421 1.4223 1.416 1.4161 1.4188 1.4164 1.4113 1.0954 1.4124 1.0964 1.4109 1.0944 1.4106 1.0946 1.4116 1.0932 1.4103 1.0931 1.4119 1.0969 1.4146 1.097 1.4146 1.0958 1.4143 1.096 1.4081 1.0935 1.4088 1.0935 1.0957 1.4138 1.0954 1.4149 1.0954 1.4153 1.0963 1.4131 1.0961 1.0952 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 2 5 5 6 2 2 4 3 3 4 6 6 6 11 11 32 4 4 12 5 5 14 2 2 16 7 7 18 8 8 20 8 8 21 9 9 22 9 9 23 10 10 25 10 10 26 11 11 28 11 11 29 12 12 24 13 13 24 14 14 27 15 15 27 20 20 21 16 16 30 17 17 30 1 1 22 18 18 31 19 19 31 25 25 26 28 28 29 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 5 10 10 6 6 8 8 4 9 9 4 7 7 11 32 33 32 33 33 12 13 13 14 15 15 16 17 17 18 19 19 20 34 34 21 35 35 22 36 36 23 37 37 25 38 38 26 39 39 28 40 40 29 41 41 24 42 42 24 43 43 27 44 44 27 45 45 21 46 46 30 47 47 30 48 48 22 23 23 31 49 49 31 50 50 26 51 51 29 52 52 111.7727 117.5791 130.434 104.9585 105.6046 127.5039 126.8007 106.1811 124.7776 128.9765 111.4747 119.2993 129.0648 112.9113 110.1242 107.4554 109.2684 109.4829 107.4391 121.1077 120.5186 118.3725 119.9239 121.4486 118.5946 121.1589 118.4754 120.3215 120.1854 121.0088 118.804 120.7962 119.2247 119.9745 120.8714 119.3806 119.7269 121.0823 119.557 119.3607 120.9737 119.8768 119.1481 119.507 120.3515 120.1354 119.6261 119.0001 121.3681 120.6428 119.1541 120.2029 120.6828 119.4916 119.8239 120.3203 119.6556 120.023 120.1935 119.7359 120.0681 118.7596 120.6755 120.5647 118.835 120.6461 120.5179 119.4453 120.2719 120.2828 120.5523 119.3071 120.1344 120.467 119.4495 120.0835 119.1622 119.0849 121.7528 120.2027 119.8772 119.92 120.1431 119.8011 120.0557 119.5062 120.2274 120.264 119.5233 120.2387 120.2379 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 5 10 3 3 10 10 3 3 5 5 2 2 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 3 3 3 4 4 4 6 6 32 32 33 33 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 2 2 17 17 2 2 16 16 7 7 19 19 7 7 18 18 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 10 10 38 38 10 10 39 39 11 11 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 3 3 5 5 5 5 10 10 10 10 6 6 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 6 6 4 9 4 9 16 17 16 17 4 7 2 9 2 9 3 7 3 7 12 13 12 13 14 15 14 15 11 32 33 11 32 33 18 19 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 25 38 25 38 26 39 26 39 28 40 28 40 29 41 29 41 24 42 24 42 24 43 24 43 27 44 27 44 27 45 27 45 30 47 30 47 30 48 30 48 31 49 31 49 31 50 31 50 21 46 21 46 20 46 20 46 1 23 1 23 1 22 1 22 26 51 26 51 25 51 25 51 29 52 29 52 28 52 28 -0.6335 174.6057 0.9465 -176.3479 -173.5071 9.1984 -140.0802 37.5078 34.108 -148.3041 0.0672 175.8646 -0.8434 176.2979 -177.5416 -0.4003 0.4972 -174.7814 177.2259 1.9473 52.8379 -127.5717 -123.1895 56.4008 -135.3284 46.79 48.0146 -129.8669 -95.203 142.3566 25.6254 79.758 -42.6824 -159.4135 63.1612 -117.3387 -173.9208 5.5793 -56.5058 122.9943 179.5568 0.3352 -0.0422 -179.2638 -179.3453 2.3284 0.2561 -178.0702 -178.2177 1.7907 -0.2761 179.7324 178.4143 -1.1637 0.5054 -179.0726 179.2103 0.1062 1.6666 -177.4375 -178.8051 0.3353 -1.1962 177.9442 179.1219 -1.0226 -0.3892 179.4663 -179.2462 1.2343 0.2607 -179.2588 -0.1958 -179.8012 179.02 -0.5854 -0.2331 -179.6649 178.0874 -1.3444 -0.1214 -179.969 179.8701 0.0225 -0.33 -179.9674 179.2511 -0.3863 -0.9347 179.9687 178.1714 -0.9253 -0.0143 179.9944 -179.1338 0.8749 0.2208 -179.6906 -179.6332 0.4554 0.0368 -179.8793 179.5547 -0.3614 0.2208 -179.8966 179.8247 -0.2927 -0.0082 -179.8908 179.4217 -0.4609 -179.7997 0.3071 0.0481 -179.8451 -179.9772 -0.084 -0.3393 179.5539 -0.2609 -179.6958 178.8283 -0.6066 0.7395 -179.8258 -179.2693 0.1655 0.0818 179.9884 179.9932 -0.1002 -0.2096 179.8838 179.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.7659999999997 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0.00064 0.03739 -0.00609 0.02605 -0.02938 0.04330 0.04199 -0.03738 0.00661 -0.00434 0.00723 -0.00165 0.00658 0.00287 0.00143 -0.00860 0.03438 0.01365 -0.00827 0.00192 0.03416 -0.00847 -0.00313 -0.01877 0.02256 0.01881 -0.03343 0.01961 0.00268 -0.00785 0.01762 0.03881 -0.00615 0.02646 -0.06064 0.02698 0.00364 0.05574 -0.02686 0.04774 -0.00904 0.06774 0.00824 -0.01743 0.00758 -0.01349 -0.00234 0.03546 0.02325 -0.06476 0.00388 0.08468 0.02965 -0.02278 0.00598 -0.06923 0.00823 0.02598 0.01761 0.00247 -0.05234 -0.01978 0.03153 0.03692 0.01714 0.03646 0.05800 0.01808 0.00737 -0.01712 0.03218 -0.03000 -0.03381 -0.00447 -0.03910 -0.04587 -0.03871 -0.03549 -0.03923 0.17178 -0.00914 0.02884 0.04377 0.03065 0.02022 0.02989 -0.00913 0.05834 0.06699 -0.02660 -0.01220 0.01529 0.00785 0.03634 -0.04105 -0.00905 -0.17548 0.26546 -0.32966 -0.09618 0.57781 -0.42972 0.32265 0.19292 -0.36224 0.31483 -0.19850 0.29876 -0.00354 0.13418 0.19147 -0.46915 0.02477 -0.16436 0.55761 0.06437 -0.22366 -0.25706 -0.15946 -0.16467 0.00818 0.03663 -0.36637 0.48854 -0.15991 -0.17117 0.00003 -0.00009 0.00014 0.00100 0.00963 -0.00549 0.01782 0.00351 -0.00126 0.00287 0.00506 0.00587 -0.00604 -0.00179 0.00046 0.00676 -0.00177 0.00461 -0.00140 0.00411 -0.00041 0.00080 -0.00049 0.00119 0.00217 0.00132 0.00013 0.00068 0.00107 -0.00116 -0.00678 0.01090 0.00021 0.00098 0.00019 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00012 -0.00012 -0.00047 -0.00001 0.00002 -0.00003 -0.00009 0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00021 -0.00006 -0.00014 -0.00007 -0.00078 -0.00004 0.00093 0.00244 0.00259 0.00094 -0.00035 -0.00023 -0.00003 0.00000 -0.00001 0.00002 -0.00097 0.00019 0.00221 -0.00034 -0.00200 -0.00615 -0.00159 0.00029 0.00114 -0.00003 -0.00115 -0.00103 0.00196 0.00101 -0.00211 -0.00268 -0.00814 -0.00103 0.00068 -0.00100 0.00261 0.00022 -0.00199 0.00087 -0.00637 0.00170 0.00864 -0.00486 -0.00794 -0.02265 -0.06608 -0.01881 0.01132 0.00696 -0.00476 -0.00773 0.01638 0.01044 0.04442 0.01084 -0.00265 -0.00212 0.00414 -0.01936 0.01297 0.02645 0.01228 -0.00037 -0.05261 -0.12576 -0.01032 0.02976 -0.01468 -0.01769 0.00359 -0.01858 0.02500 0.00934 -0.00698 0.01768 -0.08302 -0.13640 -0.00889 0.00109 0.00752 -0.00026 -0.00292 0.00979 0.00125 0.00288 -0.00198 -0.00082 0.00068 0.00485 -0.00552 -0.00351 0.00571 -0.00393 0.00695 -0.00418 0.00920 -0.00299 -0.00037 0.00869 0.00266 0.04309 -0.00959 -0.07017 -0.05495 -0.00292 -0.13254 0.50144 0.18160 -0.36168 -0.08412 0.12735 -0.00479 0.01895 -0.02896 0.30257 -0.34549 -0.45923 0.09829 0.21851 0.06873 -0.19756 0.06560 -0.20100 0.05067 0.26011 0.16928 0.27976 -0.08917 0.08055 -0.22933 -0.10332 0.21596 -0.10146 0.06305 -0.02932 0.03697 0.10065 0.28187 0.07521 0.62460 0.64826 0.59871 -0.55288 -0.27223 -0.33152 0.15185 -0.14778 0.22863 -0.02361 -0.18930 0.09816 0.06828 0.22774 0.06304 -0.01795 -0.33553 0.04998 0.13085 -0.09772 -0.00574 -0.28061 -0.23444 -0.00002 -0.03556 0.07323 -0.11626 -0.01420 0.10032 -0.12473 -0.40261 -0.44614 -0.09933 0.09202 0.04299 -0.78539 -0.34525 -0.18959 2.03441 1.74627 0.07223 0.84023 -0.19789 0.56569 -0.29258 0.70988 0.38549 -0.42314 -0.07743 -0.03168 0.10568 0.15921 0.00503 -0.09942 0.10077 -0.08560 0.35679 -0.05447 -0.01258 0.14201 0.01489 -0.06170 -0.09666 -0.02801 0.14279 -0.07689 0.07289 -0.16861 0.12798 0.21086 0.06931 -0.14375 0.35195 0.10920 -0.16986 0.15929 0.20793 0.99806 -1.40718 0.92030 0.69284 1.36539 0.58862 -0.37113 0.64436 -0.49342 0.54876 0.85618 0.17902 -1.21988 -0.30307 0.18450 1.80473 -0.53870 -0.44710 -1.30153 -0.05212 0.23506 0.02149 -0.00868 -0.75246 0.03752 0.53379 0.17171 -0.08475 -0.33261 0.43480 0.07289 0.09377 -0.05095 0.30849 0.11654 -0.24927 -0.03523 -0.14559 -0.06164 0.04449 0.41925 0.05198 -0.62934 0.41104 -0.37047 -0.21565 -0.28797 0.06759 -0.03514 -0.19087 -0.14646 0.40515 -0.21565 0.41300 0.39616 -0.38294 0.13700 0.31525 -0.13230 0.45609 -0.74118 0.66466 0.34244 -1.60744 1.02755 -0.81168 -0.81616 1.05516 -0.82840 0.63287 -0.98852 0.03693 -0.47371 -0.48792 1.73847 0.01692 0.69191 -2.22699 -0.28675 0.75593 1.00708 0.23375 0.74882 0.07558 -0.17127 1.15354 -1.49404 0.41992 0.43145 0.00081 0.00108 -0.00207 0.00279 -0.03388 0.02440 -0.09417 -0.02538 0.01055 -0.03022 -0.04976 -0.05896 0.06454 0.01518 -0.00271 -0.06582 0.00420 -0.03591 0.00772 -0.01472 0.00380 0.02113 0.02533 -0.03346 -0.04955 -0.01835 0.00813 -0.00157 0.00051 0.00511 0.01645 -0.03374 0.00183 -0.00203 0.00057 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 1 0.5473 0.3748 -0.1794 0.6872 -184.3885 -173.5574 -179.4985 -13.3326 2.8911 10.3465 -5.2403 5.5907 -0.3504 -13.3326 2.8911 10.3465 -67.0390 -91.8519 43.0895 -58.0754 -65.8785 5.5091 -56.7141 -5.2664 1.2005 12.2271 -11606.8905 -6425.0904 -1505.2674 -497.4904 617.0962 -396.4697 288.7240 285.4977 137.0068 -2881.3929 -2058.2607 -1416.5038 153.2139 137.1882 -38.4679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.7659999999997 AuxInfo=1/0/N:31,24,30,28,29,20,21,25,26,18,19,12,13,16,17,14,15,22,23,7,11,8,9,27,10,6,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.2/rA:52ClNN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s6;s4;s5;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20s21;s16;s17;s1s22s23;s18;s19;s25s26;s28s29;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1597634 0.1017569 0.0712770 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= 340 340 340 340 340 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 27028 NPrTT= 138263 LenC2= 22413 LenP2D= 68163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 6.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 336 336 338 338 338 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1646.96467801135 -1647.05971902046 -0.095041009108 -1647.30807707977 -0.248358059313 -1646.34571131554 0.962365764231 -1647.31547901156 -0.969767696024 -1647.42649186228 -0.111012850716 -1647.42832072192 -0.001828859638 -1647.42890798801 -0.000587266089 -1647.42894205156 -0.000034063554 -1647.42895234408 -0.000010292521 -1647.42894828399 0.000004060094 -1647.42897547695 -0.000027192965 -1647.42897227844 0.000003198513 -1647.42897575881 -0.000003480376 -1647.42897587881 -0.000000119995 -1647.42897587966 -0.000000000853 -1647.42897588008 -0.000000000415 -1647.42897588002 0.000000000061 -1647.42897588004 -0.000000000023 -1647.42897588 19 1.641252096907e+03 -9.733213785781e+03 3.503562072225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411774 IEndB= 411774 NGot= 939524096 MDV= 939258923 LenX= 939258923 LenY= 939128882 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. 2.15323125e-01 1.47444968e-01 -7.05962212e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033890848 0.026808227 -0.015995072 0.011491739 0.012202144 -0.008212112 -0.018884462 -0.016651736 0.007085250 0.002029763 -0.013400456 0.004293879 -0.002801001 -0.007631080 0.002073464 0.021509291 0.002390152 0.001465962 -0.004905690 -0.004645111 0.017636115 0.003989981 -0.004026551 -0.001811543 -0.006990651 -0.005802360 0.003232183 -0.013032221 0.009593383 0.002256818 -0.000428778 -0.000194622 0.008504760 0.002432458 0.000175050 -0.004949726 -0.001337755 -0.001564930 0.004125590 -0.003298596 0.003096318 0.005363758 0.000069260 -0.005112414 -0.004667738 -0.000819201 0.006201420 0.002790588 -0.010147048 -0.000209311 -0.000378347 0.002113826 -0.004332720 0.000985175 0.000542041 0.005797850 0.001488270 0.000266348 0.005176029 -0.009671201 -0.004269225 0.004046831 0.009733287 -0.001121024 0.005513533 0.005574420 0.001188611 -0.004802154 -0.006028903 -0.004400323 0.009877099 -0.000367543 0.009725445 0.003233061 0.002457824 -0.001734887 -0.009481672 -0.003476474 -0.015666890 -0.012467398 0.007776744 -0.001644887 -0.009154326 -0.005094593 -0.003877883 0.008774245 -0.004046250 0.009512982 -0.006921304 -0.001600925 -0.006237085 0.000202679 -0.007774061 0.000745838 -0.002274639 -0.004946201 0.003425045 0.003335364 -0.005250612 0.001084907 -0.002206843 -0.003006123 0.001093488 -0.002516297 0.004356654 -0.000177102 0.000018159 0.001337913 -0.000620707 -0.001456953 -0.001216724 -0.000535724 0.001307580 0.001224703 -0.001408453 0.001783254 0.000377121 0.002026119 -0.003895120 0.002590581 -0.000205262 0.002564005 0.002634321 -0.000265705 0.002496646 -0.003975837 -0.001671888 0.002115717 0.004159723 0.001273926 0.002207866 0.000709044 0.001627518 0.000013508 -0.002148555 -0.002113197 0.005000769 -0.000017709 0.003150957 0.001072114 0.001187142 -0.000572161 -0.003254160 -0.001427824 -0.001494889 -0.004554907 -0.002476538 -0.002248721 0.004376429 -0.001777135 0.003502285 -0.002718329 -0.000562300 -0.003781261 -0.000104039 -0.004541244 0.033890848 0.006753489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1647.44282400513 -1647.44275830954 0.000065695589 -1647.44276584715 -0.000007537617 -1647.44315441195 -0.000388564797 -1647.44317051962 -0.000016107674 -1647.44316475986 0.000005759762 -1647.44317112719 -0.000006367328 -1647.44317135957 -0.000000232380 -1647.44317136146 -0.000000001886 -1647.44317136181 -0.000000000353 -1647.44317136173 0.000000000079 -1647.44317136190 -0.000000000166 -1647.44317136 12 1.639950577078e+03 -9.648530865426e+03 3.461942649468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411774 IEndB= 411774 NGot= 939524096 MDV= 939258923 LenX= 939258923 LenY= 939128882 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707163 -14.082969 -14.021311 -9.974978 -9.960129 -9.954155 -9.939225 -9.933345 -9.928370 -9.927790 -9.926763 -9.925425 -9.923502 -9.917140 -9.916166 -9.915638 -9.914667 -9.913977 -9.913886 -9.911254 -9.910353 -9.909241 -9.909170 -9.908627 -9.906949 -9.905701 -9.900583 -9.900490 -9.899815 -9.898243 -9.896340 -9.186177 -7.011899 -6.998269 -6.997853 -0.966736 -0.818010 -0.807665 -0.784167 -0.777448 -0.772019 -0.759461 -0.735551 -0.704468 -0.698354 -0.691444 -0.685348 -0.676974 -0.671897 -0.666907 -0.657657 -0.626967 -0.586373 -0.572882 -0.562265 -0.559717 -0.548617 -0.546030 -0.539112 -0.525676 -0.515733 -0.503458 -0.496833 -0.465749 -0.458226 -0.452983 -0.443695 -0.434102 -0.426700 -0.421315 -0.416255 -0.407074 -0.403167 -0.401388 -0.400522 -0.395949 -0.392257 -0.387667 -0.381641 -0.377569 -0.375235 -0.367766 -0.365636 -0.361644 -0.356346 -0.341712 -0.338507 -0.332837 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2.489854 2.742863 2.648772 2.821480 2.882525 2.792390 2.828311 2.881871 2.952561 2.864213 2.846845 2.736280 2.980221 2.943379 2.919145 2.962085 3.024860 2.850109 3.099935 2.978623 2.970988 2.985555 3.107222 3.141656 3.088293 2.879006 3.035086 2.780263 2.674318 2.671190 2.695636 2.841508 2.741092 2.716878 2.580026 2.598912 2.651892 2.831385 2.929757 3.032939 2.896052 2.849042 2.805268 2.754269 2.729190 2.782677 2.865171 2.815793 3.044336 3.014948 2.952650 3.085020 3.956014 4.016989 16.519121 16.515130 16.580273 34.862267 57.410857 57.408147 57.407591 57.406132 57.412533 57.408270 57.410592 57.406988 57.407156 57.407550 57.406442 57.407281 57.402202 57.410694 57.392618 57.401424 57.396721 57.395455 57.395800 57.392385 57.398211 57.391331 57.399150 57.381995 57.384455 57.379212 57.384551 57.394860 80.081892 80.054437 561.924158 1.639950577078D+03 PT27664.100S 2018-03-24T09:33:49.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S 0.74381 1.22405 0.97431 1.00997 1.08681 0.92397 1.79193 1.79634 1.80077 0.22798 0.22756 0.22726 0.78831 0.84511 0.90083 0.72550 0.81078 0.90426 1.15925 0.83088 0.83103 0.75439 0.96527 0.98049 1.11194 0.11097 0.18271 0.38927 1.15994 0.83004 0.89708 0.83410 0.81766 1.12290 0.91503 -0.02463 0.25720 0.26404 1.17422 0.81375 0.73985 0.51700 0.89262 0.91634 0.84480 -0.01243 -0.07959 0.25530 1.17427 0.81382 0.75118 0.36455 0.93899 0.80150 0.86565 -0.06180 -0.01557 0.19930 1.17436 0.81384 0.76340 0.36315 0.89903 0.85647 0.82418 -0.11341 0.08610 0.20361 1.17415 0.81412 0.71503 0.77225 0.87106 0.95142 0.89744 0.10680 0.25726 0.14530 1.17430 0.81371 0.75028 0.48534 0.80699 0.89530 0.92575 0.17709 -0.10159 -0.26375 1.17427 0.81379 0.75192 0.42295 0.85936 0.89246 0.88626 0.05220 -0.06447 -0.13002 1.17436 0.81406 0.76619 0.30378 0.85975 0.88583 0.84135 -0.15328 -0.06134 0.13138 1.17439 0.81390 0.75901 0.36547 0.81561 0.92631 0.85035 0.09026 -0.22486 -0.06465 1.17436 0.81390 0.75238 0.55658 0.79275 0.90403 0.92940 0.20529 0.08819 0.19202 1.17435 0.81392 0.74941 0.55844 0.79708 0.90742 0.92750 0.21671 0.11507 0.19937 1.17436 0.81391 0.75306 0.56013 0.85502 0.87537 0.89417 0.13306 0.09861 0.23714 1.17436 0.81390 0.75274 0.54191 0.85054 0.89898 0.87600 0.12349 0.20597 0.12262 1.17434 0.81402 0.75444 0.52120 0.90952 0.93093 0.79670 0.03928 0.16560 0.23568 1.17435 0.81405 0.75376 0.54047 0.95596 0.89169 0.78338 0.17506 0.09431 0.21803 1.17436 0.81401 0.75220 0.53975 0.83261 0.93238 0.86531 0.18641 0.18311 0.14225 1.17436 0.81398 0.75365 0.53712 0.82866 0.93529 0.86742 0.14014 0.16511 0.15165 1.17438 0.81410 0.75504 0.51640 0.78534 0.90444 0.93237 0.19206 0.06547 0.09206 1.17438 0.81410 0.75430 0.51782 0.78913 0.90185 0.93208 0.22299 0.04655 0.08864 1.17434 0.81404 0.75105 0.51559 0.85796 0.90504 0.87079 0.09391 0.19945 0.03352 1.17434 0.81404 0.75099 0.51648 0.86492 0.86907 0.89974 0.14582 0.00634 0.17556 1.17438 0.81413 0.75405 0.52988 0.79389 0.91671 0.91162 0.22093 0.16369 -0.02599 1.17438 0.81411 0.75571 0.51902 0.93927 0.89893 0.78483 0.13825 -0.00685 0.20641 1.17439 0.81412 0.75608 0.51889 0.91650 0.91990 0.78497 -0.05877 0.15665 0.22528 1.17438 0.81396 0.75354 0.62310 0.81464 0.87241 0.90958 0.07819 0.05724 0.06859 1.17439 0.81412 0.75574 0.50709 0.82492 0.93468 0.86159 0.14268 0.09747 0.12049 1.17438 0.81410 0.75525 0.51322 0.82679 0.93460 0.86053 0.16898 0.09401 0.10788 1.17438 0.81415 0.75569 0.52400 0.93192 0.90523 0.78464 0.08027 0.07531 0.20231 1.17438 0.81415 0.75438 0.52342 0.83518 0.91535 0.87248 0.20509 -0.02788 0.18521 0.50988 0.26172 0.50549 0.26337 0.51771 0.23034 0.51957 0.22515 0.51504 0.21877 0.51648 0.21397 0.51569 0.21100 0.51153 0.21278 0.51900 0.23409 0.51820 0.22672 0.51917 0.24878 0.51949 0.24852 0.51368 0.22877 0.51386 0.22850 0.51945 0.24679 0.51794 0.24755 0.51790 0.24817 0.52013 0.25381 0.52008 0.25058 0.51852 0.24678 0.52027 0.25011 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 52 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.009554 -0.316179 -0.073366 -0.061864 0.168118 0.129282 -0.704829 0.336572 0.341278 0.437926 0.494210 -0.408895 -0.459277 -0.394827 -0.360508 -0.341719 -0.401062 -0.422398 -0.367382 -0.231669 -0.241839 -0.215704 -0.217319 -0.253301 -0.224059 -0.208020 -0.165626 -0.233184 -0.249750 -0.247907 -0.251772 0.228399 0.231138 0.251944 0.255282 0.266191 0.269549 0.273308 0.275696 0.246910 0.255080 0.232054 0.231994 0.257544 0.257634 0.233760 0.234513 0.233927 0.226052 0.229335 0.234696 0.229617 0.00000 -9.95415 -9.93923 -9.93334 -9.92837 -9.92779 -9.92676 -9.92543 -9.92350 -9.91714 -9.91617 -9.91564 -9.91467 -9.91398 -9.91389 -9.91125 -9.91035 -9.90924 -9.90917 -9.90863 -9.90695 -9.90570 -9.90058 -9.90049 -9.89981 -9.89824 -9.89634 -9.18618 -7.01190 -6.99827 -6.99785 -0.96674 -0.81801 -0.80767 -0.78417 -0.77745 -0.77202 -0.75946 -0.73555 -0.70447 -0.69835 -0.69144 -0.68535 -0.67697 -0.67190 -0.66691 -0.65766 -0.62697 -0.58637 -0.57288 -0.56227 -0.55972 -0.54862 -0.54603 -0.53911 -0.52568 -0.51573 -0.50346 -0.49683 -0.46575 -0.45823 -0.45298 -0.44370 -0.43410 -0.42670 -0.42131 -0.41625 -0.40707 -0.40317 -0.40139 -0.40052 -0.39595 -0.39226 -0.38767 -0.38164 -0.37757 -0.37523 -0.36777 -0.36564 -0.36164 -0.35635 -0.34171 -0.33851 -0.33284 -0.32886 -0.32580 -0.32206 -0.31412 -0.31156 -0.30908 -0.30453 -0.29972 -0.29463 -0.29078 -0.27284 -0.25985 -0.24918 -0.24774 -0.24267 -0.23408 -0.23110 -0.22870 -0.21929 -0.21326 -0.20473 -0.19818 -0.07573 -0.06020 -0.04947 -0.04522 -0.04343 -0.03969 -0.03248 -0.02991 -0.01863 -0.00907 0.02612 0.07580 0.08240 0.08699 0.08771 0.09103 0.09734 0.09858 0.10279 0.11212 0.12016 0.12481 0.12644 0.12888 0.13190 0.13485 0.13562 0.13724 0.13897 0.14038 0.14481 0.14676 0.14747 0.15004 0.15463 0.16229 0.16993 0.17264 0.17576 0.17865 0.18752 0.19182 0.19275 0.20512 0.20821 0.21277 0.21538 0.21735 0.22875 0.22926 0.23802 0.24300 0.24822 0.25376 0.26141 0.26438 0.26477 0.27155 0.27280 0.27738 0.28455 0.28698 0.28818 0.29624 0.29813 0.30117 0.30976 0.31699 0.31748 0.32038 0.32396 0.33120 0.33533 0.33627 0.33939 0.34385 0.34491 0.34856 0.35133 0.35308 0.35578 0.35880 0.36041 0.36367 0.36568 0.37145 0.37391 0.37516 0.37938 0.38261 0.38754 0.38796 0.39539 0.39672 0.39865 0.40053 0.40521 0.40818 0.41104 0.41481 0.41649 0.42243 0.42846 0.42905 0.43166 0.43518 0.43828 0.44433 0.44870 0.45139 0.45864 0.46251 0.46919 0.47512 0.48282 0.48580 0.49499 0.50081 0.50257 0.51360 0.51539 0.52272 0.53792 0.55135 0.55318 0.56261 0.56712 0.57115 0.58813 0.59674 0.60136 0.60414 0.60954 0.61265 0.61443 0.62176 0.62763 0.62907 0.63384 0.63663 0.64080 0.65781 0.65885 0.66123 0.67402 0.67708 0.68211 0.68791 0.69592 0.69793 0.70553 0.71087 0.72501 0.73413 0.73766 0.75744 0.76768 0.78226 0.79124 0.82756 0.84050 0.86203 0.87523 0.88408 0.89141 0.90414 0.90725 0.91977 0.92653 0.92971 0.93785 0.94812 0.95667 0.96009 0.96640 0.97611 0.98454 0.99185 1.00075 1.01645 1.02430 1.03069 1.03927 1.04981 1.05710 1.07631 1.10327 1.10682 1.11187 1.12177 1.12276 1.14750 1.15414 1.16566 1.18014 1.18370 1.19507 1.21502 1.23809 1.23970 1.25800 1.26440 1.27772 1.29042 1.32767 1.33656 1.36540 1.38774 1.40225 1.46476 1.48846 1.49268 1.50844 1.53201 1.53714 5.87120 5.90220 5.90683 8.80640 22.26075 22.30819 22.35857 22.41370 22.48352 22.53444 22.54817 22.54953 22.55185 22.55847 22.56273 22.56446 22.60370 22.60967 22.62386 22.64258 22.66568 22.67022 22.67641 22.68354 22.69368 22.69576 22.70104 22.76491 22.76630 22.77706 22.78109 22.79933 31.51446 31.55231 217.70864 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S 0.74383 1.22402 0.97460 1.01034 1.08810 0.92740 1.79148 1.79599 1.80007 0.22844 0.22796 0.22767 0.77705 0.83597 0.88750 0.75954 0.83828 0.91654 1.15927 0.83086 0.83033 0.76627 0.95996 0.97928 1.10940 0.13290 0.16635 0.39457 1.16004 0.82993 0.90371 0.85279 0.80566 1.10919 0.91155 -0.00842 0.24717 0.27252 1.17424 0.81377 0.73843 0.54010 0.88613 0.91028 0.84171 -0.01483 -0.08247 0.24157 1.17428 0.81386 0.75047 0.37376 0.93429 0.80078 0.86123 -0.06466 -0.02163 0.18734 1.17438 0.81385 0.76328 0.38542 0.89681 0.85867 0.81414 -0.09684 0.05540 0.20046 1.17418 0.81411 0.71668 0.75493 0.85995 0.95342 0.89423 0.11163 0.24484 0.15031 1.17434 0.81377 0.74852 0.51052 0.80626 0.88309 0.91250 0.14439 -0.08702 -0.24196 1.17431 0.81383 0.75025 0.44802 0.85050 0.88784 0.87649 0.05524 -0.06454 -0.11304 1.17436 0.81409 0.76532 0.31568 0.86528 0.88001 0.83526 -0.14362 -0.06703 0.14959 1.17443 0.81398 0.75740 0.38813 0.84352 0.86877 0.85663 0.00256 -0.11315 -0.09823 1.17439 0.81393 0.75216 0.56867 0.79446 0.89718 0.91665 0.20947 0.08482 0.18688 1.17439 0.81395 0.74960 0.56949 0.79519 0.90083 0.91531 0.21538 0.11590 0.19477 1.17439 0.81394 0.75335 0.56894 0.84673 0.87211 0.88989 0.13616 0.09353 0.23900 1.17439 0.81393 0.75235 0.55499 0.84256 0.89965 0.86679 0.12853 0.20783 0.11693 1.17436 0.81405 0.75375 0.52969 0.90052 0.93378 0.78844 0.04089 0.15578 0.23766 1.17437 0.81406 0.75404 0.54865 0.95230 0.89066 0.77511 0.16989 0.08151 0.22533 1.17438 0.81402 0.75097 0.56317 0.86917 0.87539 0.86926 0.18872 0.20466 0.08865 1.17440 0.81404 0.75296 0.55189 0.85257 0.87512 0.88194 0.13284 0.19201 0.18970 1.17442 0.81413 0.75479 0.52695 0.78572 0.89854 0.91993 0.18610 0.07148 0.09596 1.17441 0.81413 0.75371 0.52998 0.79119 0.89393 0.91952 0.22969 0.04479 0.09134 1.17437 0.81407 0.75199 0.52825 0.84855 0.90743 0.86314 0.09685 0.19446 0.03412 1.17437 0.81407 0.75199 0.52889 0.85717 0.86539 0.89618 0.14649 -0.00070 0.18092 1.17442 0.81416 0.75402 0.54254 0.79225 0.91157 0.89839 0.21608 0.15852 -0.01258 1.17441 0.81414 0.75565 0.52977 0.93269 0.89783 0.77472 0.14004 -0.01841 0.22009 1.17442 0.81414 0.75561 0.53155 0.90816 0.92293 0.77306 -0.04812 0.14723 0.23248 1.17451 0.81397 0.74985 0.66268 0.78628 0.85469 0.88796 0.09001 0.04430 0.05672 1.17442 0.81414 0.75529 0.52081 0.85002 0.87455 0.87829 0.06712 0.14637 0.14285 1.17442 0.81414 0.75559 0.51993 0.86162 0.87420 0.86661 0.17706 0.13399 0.04689 1.17442 0.81417 0.75543 0.53563 0.92229 0.90749 0.77373 0.07411 0.07430 0.21501 1.17442 0.81417 0.75458 0.53486 0.85954 0.86133 0.88191 0.15167 0.06034 0.15693 0.51348 0.26379 0.50763 0.25639 0.51527 0.23879 0.51639 0.24059 0.51359 0.22080 0.51450 0.21938 0.51435 0.21895 0.51115 0.21749 0.51452 0.23913 0.51582 0.25374 0.51596 0.25594 0.51626 0.25662 0.51131 0.23095 0.51144 0.23082 0.51589 0.25472 0.51539 0.25346 0.51541 0.25426 0.51647 0.26149 0.51638 0.26007 0.51539 0.25272 0.51622 0.25791 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 52 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.054787 -0.329197 -0.084130 -0.048937 0.190283 0.134427 -0.674294 0.335575 0.321096 0.411048 0.505958 -0.398607 -0.444805 -0.388034 -0.357956 -0.328919 -0.385917 -0.398390 -0.417466 -0.228028 -0.242684 -0.213227 -0.214773 -0.249374 -0.220933 -0.211469 -0.120981 -0.223865 -0.224446 -0.246574 -0.249761 0.222729 0.235983 0.245939 0.243019 0.265612 0.266123 0.266701 0.271355 0.246354 0.230432 0.228101 0.227120 0.257741 0.257742 0.229386 0.231145 0.230333 0.222038 0.223554 0.231890 0.225874 0.00000 4.34065668e-02 5.21665284e-02 2.17397395e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1103 0.1326 0.0553 0.1811 -184.6049 -175.8246 -180.2609 -16.6129 2.7387 12.0741 -4.3748 4.4055 -0.0308 -16.6129 2.7387 12.0741 -115.1903 -94.0103 47.2336 -47.9246 -56.9569 23.4836 -64.7451 -13.5757 7.0609 6.1892 -11704.8935 -6689.2607 -1624.3068 -695.7564 685.3391 -507.5586 303.9454 359.2780 184.3828 -3075.2254 -2126.0538 -1498.4073 192.2331 179.4406 -37.1469 0 -1647.4431714 3.793E-9 1.918E-5 -3.2525226,3.275416,-0.0228934,-12.3512946,2.0361887,8.9768271 C01 [X(C28H21Cl1N2)] 0.0434066 0.0521665 0.0217397 @ -0.000013045 -0.000007801 0.000008260 0.000007560 -0.000055253 -0.000009613 0.000069599 0.000095068 0.000019556 -0.000000792 -0.000006481 0.000079137 -0.000019928 -0.000036171 -0.000003051 -0.000048751 0.000022736 -0.000003657 0.000025013 -0.000023214 -0.000056680 -0.000012462 -0.000010329 -0.000011344 -0.000012649 0.000010537 -0.000027831 0.000017988 -0.000008723 -0.000003108 -0.000066279 -0.000016644 0.000061381 0.000015835 -0.000005486 -0.000008273 -0.000007449 -0.000007963 0.000016696 0.000005755 0.000000981 0.000029831 0.000003143 -0.000011124 0.000003822 -0.000012935 0.000012779 -0.000001980 -0.000004128 0.000014855 -0.000013543 0.000021724 -0.000018633 -0.000032498 0.000006189 -0.000001311 0.000011055 -0.000007189 0.000013138 -0.000016813 -0.000005745 0.000002803 0.000012849 -0.000011740 0.000003574 0.000020473 -0.000001877 -0.000010826 -0.000007455 -0.000003373 0.000014029 -0.000001274 0.000017360 0.000010806 0.000003078 -0.000002826 -0.000016669 -0.000002623 0.000033824 0.000024934 -0.000019517 0.000003373 -0.000004683 -0.000022200 -0.000006116 0.000005313 0.000029684 0.000012181 -0.000013355 0.000002424 0.000000691 -0.000010414 -0.000028508 0.000000421 0.000004457 -0.000003540 -0.000005458 0.000014755 0.000007869 0.000004084 -0.000004865 -0.000006351 0.000003371 -0.000000591 0.000007045 -0.000006962 0.000006492 0.000004708 -0.000001823 -0.000010282 -0.000002331 0.000000415 0.000015291 -0.000002454 -0.000000518 -0.000004706 -0.000002134 0.000003780 -0.000006202 -0.000003595 0.000000330 0.000010533 -0.000009736 -0.000000614 0.000006655 -0.000008055 -0.000005468 0.000002671 0.000006531 -0.000003158 0.000006814 0.000007908 0.000003313 -0.000004386 -0.000005682 -0.000003701 0.000004918 -0.000001584 0.000007656 0.000003210 0.000002150 0.000001027 -0.000007402 -0.000002740 -0.000000956 -0.000009440 -0.000004266 -0.000002620 0.000011268 -0.000004245 0.000005651 -0.000002418 -0.000000936 -0.000001723 -0.000003248 -0.000006838 399.7659999999997 AuxInfo=1/0/N:31,24,30,28,29,20,21,25,26,18,19,12,13,16,17,14,15,22,23,7,11,8,9,27,10,6,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.2/rA:52ClNN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s6;s4;s5;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20s21;s16;s17;s1s22s23;s18;s19;s25s26;s28s29;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000280874 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C28H21ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.7659999999997 0 1 AuxInfo=1/0/N:31,24,30,28,29,20,21,25,26,18,19,12,13,16,17,14,15,22,23,7,11,8,9,27,10,6,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.2/rA:52ClNN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s6;s4;s5;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20s21;s16;s17;s1s22s23;s18;s19;s25s26;s28s29;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31046.inp" -scrdir="/scratch/" chk=000280874-Freq.chk nprocshared=4 mem=7GB #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 000280874 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000044 0.081631 0.023950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2899.1944254086 360 840 360 110 110 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 52 52 52 1.00e+00 60 F C28H21ClN2 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 0 399.7659999999997 AuxInfo=1/0/N:31,24,30,28,29,20,21,25,26,18,19,12,13,16,17,14,15,22,23,7,11,8,9,27,10,6,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.2/rA:52ClNN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s6;s4;s5;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20s21;s16;s17;s1s22s23;s18;s19;s25s26;s28s29;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1597634 0.1017569 0.0712770 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= 27028 NPrTT= 138263 LenC2= 22413 LenP2D= 68163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 6.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 337 337 338 338 338 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1647.01219953326 -1647.08936756148 -0.077168028221 -1647.32835707646 -0.238989514981 -1646.41267197235 0.915685104105 -1647.33687495774 -0.924202985382 -1647.44072810264 -0.103853144905 -1647.44232861523 -0.001600512591 -1647.44287949009 -0.000550874860 -1647.44291977808 -0.000040287992 -1647.44292831693 -0.000008538849 -1647.44307155791 -0.000143240980 -1647.44309108252 -0.000019524606 -1647.44308721023 0.000003872286 -1647.44309151538 -0.000004305150 -1647.44309164396 -0.000000128576 -1647.44309164811 -0.000000004155 -1647.44309164861 -0.000000000493 -1647.44309164864 -0.000000000036 -1647.44309164862 0.000000000024 -1647.44309165 19 1.639951052371e+03 -9.648531869257e+03 3.461943299829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412366 IEndB= 412366 NGot= 939524096 MDV= 939258331 LenX= 939258331 LenY= 939128290 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523212 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= 720000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 7.95D+02 1.27D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.05D+02 2.53D+00. 156 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 8.16D-01 1.20D-01. 156 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 7.07D-04 2.44D-03. 123 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 1.56D-07 2.79D-05. 18 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 2.34D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 7.85D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 768 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.092 29.676 376.649 12.034 21.111 232.239 642.669 47.120 718.446 47.954 65.474 486.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14196.100S 2018-03-24T10:33:17.000+01:00 -100.70717 -14.08296 -14.02130 -9.97499 -9.96013 -9.95414 -9.93923 -9.93333 -9.92837 -9.92780 -9.92676 -9.92543 -9.92350 -9.91714 -9.91617 -9.91564 -9.91464 -9.91397 -9.91389 -9.91123 -9.91035 -9.90924 -9.90917 -9.90862 -9.90695 -9.90570 -9.90056 -9.90047 -9.89979 -9.89821 -9.89632 -9.18618 -7.01190 -6.99827 -6.99786 -0.96673 -0.81802 -0.80766 -0.78417 -0.77744 -0.77200 -0.75946 -0.73555 -0.70446 -0.69835 -0.69144 -0.68535 -0.67697 -0.67189 -0.66690 -0.65765 -0.62696 -0.58637 -0.57288 -0.56226 -0.55971 -0.54862 -0.54603 -0.53910 -0.52567 -0.51573 -0.50346 -0.49684 -0.46575 -0.45823 -0.45296 -0.44369 -0.43410 -0.42670 -0.42131 -0.41625 -0.40707 -0.40316 -0.40138 -0.40052 -0.39594 -0.39225 -0.38766 -0.38164 -0.37757 -0.37523 -0.36776 -0.36564 -0.36164 -0.35635 -0.34171 -0.33850 -0.33284 -0.32886 -0.32580 -0.32206 -0.31412 -0.31156 -0.30906 -0.30453 -0.29971 -0.29463 -0.29077 -0.27284 -0.25984 -0.24918 -0.24774 -0.24267 -0.23408 -0.23109 -0.22869 -0.21929 -0.21325 -0.20473 -0.19817 -0.07572 -0.06020 -0.04947 -0.04522 -0.04342 -0.03969 -0.03246 -0.02991 -0.01863 -0.00906 0.02613 0.07581 0.08240 0.08699 0.08772 0.09104 0.09735 0.09859 0.10281 0.11213 0.12019 0.12480 0.12644 0.12888 0.13193 0.13484 0.13563 0.13724 0.13897 0.14039 0.14482 0.14677 0.14748 0.15004 0.15464 0.16230 0.16994 0.17267 0.17576 0.17868 0.18749 0.19184 0.19276 0.20514 0.20827 0.21277 0.21538 0.21740 0.22876 0.22926 0.23803 0.24302 0.24824 0.25378 0.26142 0.26439 0.26478 0.27156 0.27279 0.27741 0.28456 0.28701 0.28819 0.29627 0.29814 0.30124 0.30977 0.31707 0.31750 0.32041 0.32401 0.33120 0.33533 0.33628 0.33939 0.34385 0.34493 0.34858 0.35136 0.35309 0.35579 0.35879 0.36042 0.36367 0.36569 0.37147 0.37390 0.37515 0.37939 0.38261 0.38755 0.38793 0.39541 0.39674 0.39867 0.40059 0.40534 0.40821 0.41105 0.41482 0.41657 0.42244 0.42848 0.42907 0.43167 0.43520 0.43831 0.44436 0.44871 0.45140 0.45868 0.46256 0.46923 0.47515 0.48284 0.48582 0.49500 0.50083 0.50261 0.51365 0.51541 0.52273 0.53792 0.55136 0.55320 0.56262 0.56714 0.57116 0.58812 0.59675 0.60137 0.60415 0.60957 0.61266 0.61444 0.62177 0.62764 0.62908 0.63387 0.63665 0.64081 0.65778 0.65886 0.66126 0.67401 0.67711 0.68211 0.68792 0.69593 0.69792 0.70553 0.71090 0.72502 0.73414 0.73766 0.75742 0.76771 0.78225 0.79124 0.82756 0.84052 0.86202 0.87523 0.88408 0.89142 0.90415 0.90726 0.91978 0.92654 0.92971 0.93783 0.94814 0.95665 0.96010 0.96641 0.97611 0.98454 0.99184 1.00078 1.01645 1.02429 1.03070 1.03929 1.04979 1.05708 1.07630 1.10326 1.10684 1.11190 1.12180 1.12279 1.14750 1.15414 1.16567 1.18014 1.18370 1.19506 1.21503 1.23809 1.23977 1.25806 1.26442 1.27772 1.29044 1.32768 1.33656 1.36541 1.38777 1.40228 1.46478 1.48848 1.49269 1.50845 1.53205 1.53715 5.87117 5.90216 5.90681 8.80636 22.26075 22.30820 22.35859 22.41370 22.48352 22.53444 22.54818 22.54954 22.55186 22.55846 22.56275 22.56446 22.60370 22.60968 22.62387 22.64260 22.66568 22.67024 22.67641 22.68355 22.69369 22.69577 22.70104 22.76491 22.76630 22.77707 22.78111 22.79935 31.51447 31.55232 217.70863 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 52 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.054761 -0.329511 -0.084051 -0.048940 0.190770 0.134320 -0.674510 0.335239 0.320997 0.411231 0.506353 -0.398471 -0.444694 -0.387820 -0.358229 -0.329065 -0.385927 -0.398370 -0.417663 -0.228017 -0.242700 -0.213218 -0.214619 -0.249352 -0.220938 -0.211385 -0.121112 -0.223871 -0.224495 -0.246569 -0.249779 0.222727 0.235996 0.245965 0.242980 0.265584 0.266170 0.266675 0.271343 0.246414 0.230401 0.228127 0.227126 0.257751 0.257687 0.229384 0.231145 0.230305 0.222050 0.223555 0.231899 0.225872 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 29 30 31 Cl N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.054761 -0.329511 -0.084051 -0.048940 0.190770 0.134320 -0.215787 0.335239 0.320997 0.411231 0.506353 -0.152506 -0.201714 -0.122236 -0.092058 -0.062390 -0.114583 -0.151956 -0.187262 0.000109 -0.015573 0.044533 0.043068 -0.019968 0.010206 0.018919 -0.121112 -0.001821 -0.000939 -0.014669 -0.023907 0.00000 4.58974457e-02 -4.71608879e-02 -2.74559076e-02 3.78091718e+02 2.96761782e+01 3.76648523e+02 1.20341286e+01 2.11110542e+01 2.32239038e+02 -10.0724 -2.5957 0.0012 0.0018 0.0020 4.7264 10.1766 10.4093 22.9690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8302 10.0491 22.8935 29.9981 35.6680 37.0259 47.2646 56.1487 70.6961 76.0952 111.1132 126.8598 138.4669 184.7685 194.2931 204.6474 228.8688 237.1011 260.1256 281.3917 308.8304 323.6314 357.5238 399.6831 402.0127 405.6451 407.5475 412.2327 417.2034 431.5363 458.5907 489.5204 502.8525 507.1589 524.7992 576.6171 610.0940 614.1289 614.7383 617.0703 627.0031 661.1658 663.4685 680.8591 695.0281 703.8405 707.0135 708.1736 718.2482 735.7656 749.6101 764.9696 770.5682 812.8027 822.0232 828.9305 837.4691 842.2394 853.8491 856.2073 908.8017 916.1764 924.5680 938.4947 953.8281 955.1125 969.6797 973.1024 976.5631 978.8770 987.7080 988.7942 990.2592 992.8145 994.0006 995.9417 997.4006 1001.1628 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