Gaussian 09 GINC-KIMIK2073 CBGUSER 000287399 EM64L-G09RevD.01 15-Apr-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 379.7332999999997 0 1 AuxInfo=1/0/N:19,23,22,21,17,25,26,27,28,16,20,15,6,8,11,24,29,5,13,12,14,9,10,18,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:50ClONN2CCC3CC3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s3;s2s5;s7;s3;s7;s9s10;s11;s13;s9s14;s13;s10;s4s14;s11;s4s16;s12;s17;s21s22;s18;s24;s24;s25;s26;s1s27s28;s5;s6;s6;s8;s8;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13865.inp" -scrdir="/scratch/" chk=000287399.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 000287399 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 35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 5 8 6 7 10 18 20 6 8 30 31 32 9 11 33 34 12 15 12 17 13 19 21 14 16 15 18 35 20 36 37 22 38 24 39 40 41 42 43 23 44 23 45 46 25 26 27 47 28 48 29 49 29 50 1.7276 1.4624 1.4628 1.4666 1.4192 1.4231 1.2958 1.4702 1.5218 1.5031 1.0965 1.121 1.1204 1.4403 1.4131 1.0871 1.0883 1.4507 1.3923 1.4333 1.4011 1.4034 1.4941 1.3969 1.4221 1.5064 1.3942 1.487 1.0908 1.539 1.1112 1.1124 1.3927 1.0866 1.4906 1.1023 1.1025 1.0995 1.1147 1.1152 1.3939 1.0879 1.409 1.0902 1.0883 1.4032 1.4043 1.3976 1.0914 1.3965 1.0908 1.3962 1.0896 1.3972 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 18 2 2 6 6 8 3 3 3 5 5 31 3 3 9 2 2 5 5 33 7 7 12 3 3 12 7 7 13 9 9 10 11 11 14 13 13 15 9 9 14 13 13 13 20 20 36 10 10 22 4 4 14 11 11 11 39 39 40 4 4 4 16 16 42 12 12 23 17 17 23 21 21 22 18 18 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 3 3 3 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 7 10 10 20 6 30 8 30 30 5 31 32 31 32 32 9 11 11 33 34 33 34 34 12 15 15 12 17 17 13 19 19 10 21 21 14 16 16 15 18 18 14 35 35 20 36 37 36 37 37 22 38 38 14 24 24 39 40 41 40 41 41 16 42 43 42 43 43 23 44 44 23 45 45 22 46 46 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 27 28 28 127.7307 122.7792 108.6971 119.3249 114.3009 113.5847 119.8258 116.0719 120.1912 112.009 109.4626 109.0485 110.514 109.3422 106.2906 107.7809 131.4339 120.7642 114.2324 114.2751 121.3153 120.6847 114.2995 107.8919 120.6132 131.4941 108.6238 129.6914 121.677 117.3559 121.8241 120.8154 106.8894 133.447 119.6629 121.5891 120.7191 117.6716 120.8463 117.8525 121.2698 118.824 119.9017 121.2742 112.7633 111.041 108.2039 109.2746 109.7004 105.5992 117.2591 121.4407 121.2949 124.2709 117.4987 118.2301 112.2302 112.032 110.8657 106.1816 108.0843 107.1691 114.2646 106.7109 108.4406 110.0318 110.6013 106.4313 118.6084 120.313 121.0786 121.6299 119.353 119.0168 121.1553 119.7409 119.1035 120.0302 119.6543 120.3102 120.0545 119.8161 120.1261 120.0728 119.9279 119.9989 118.6679 120.6305 120.7005 118.6569 120.6895 120.6533 118.9193 118.8477 122.233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 10 10 6 6 7 7 20 20 18 18 18 2 2 2 8 8 8 30 30 30 6 6 30 30 3 3 11 11 3 3 9 9 7 7 15 15 7 7 12 12 3 3 17 17 3 3 12 12 7 7 19 19 7 7 7 13 13 13 9 9 10 10 11 11 16 16 11 11 11 14 14 14 13 13 18 18 13 13 15 15 13 13 13 36 36 36 37 37 37 10 10 38 38 4 4 14 14 12 12 44 44 17 17 45 45 18 18 26 26 18 18 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 50 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 6 6 6 6 6 6 7 7 7 7 10 10 10 10 18 18 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 19 19 21 21 21 21 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 31 32 5 31 32 9 11 9 11 12 17 12 17 14 24 16 42 43 3 31 32 3 31 32 3 31 32 33 34 33 34 12 15 12 15 13 19 13 19 10 21 10 21 14 35 14 35 9 21 9 21 22 38 22 38 14 16 14 16 39 40 41 39 40 41 23 44 23 44 15 18 15 18 20 36 37 20 36 37 9 35 9 35 4 24 4 24 4 42 43 4 42 43 4 42 43 23 45 23 45 25 26 25 26 22 46 22 46 21 46 21 46 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 1 28 1 28 1 27 1 27 -87.9947 34.9432 150.8404 80.6225 -156.4396 -40.5424 173.2309 -8.4714 3.3201 -178.3821 -173.985 7.0424 -3.4702 177.5573 1.5595 -178.6225 27.9354 149.7812 -95.9241 -120.7976 116.8616 0.1977 172.2064 49.8656 -66.7984 14.41 -107.9308 135.4052 0.8271 -156.2613 157.7034 0.6151 -1.9209 178.3584 179.5642 -0.1564 -178.1414 2.6371 -0.0279 -179.2494 -0.1834 -179.8546 179.4957 -0.1756 0.6842 -179.2178 -178.9609 1.1371 2.224 -178.0507 -178.705 1.0203 178.0002 -2.8262 -0.8557 178.3179 -0.3235 -178.6539 178.9063 0.576 -36.9255 -156.2773 84.0496 143.8796 24.5278 -95.1453 179.1798 -0.7642 -0.4582 179.5979 0.8752 178.8629 179.2545 -2.7577 -151.2928 -28.2702 87.185 30.313 153.3357 -91.2091 -1.0358 178.8649 -178.9542 0.9465 -15.3545 164.8288 162.6242 -17.1925 -42.9476 -162.9522 79.7445 -166.9496 73.0458 -44.2575 77.7225 -42.2821 -159.5854 0.1702 179.961 -179.0047 0.7861 -59.0918 120.0737 120.7374 -60.0971 -0.2123 179.9955 179.7312 -0.061 0.368 -179.8385 -179.4235 0.37 179.9627 0.6223 0.8027 -178.5377 -179.7599 0.045 -0.5968 179.2081 -0.4248 179.9441 178.9136 -0.7176 0.0206 179.8318 -179.7841 0.027 179.8877 -0.1587 -0.4814 179.4722 -179.6853 0.3611 0.5034 -179.4502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 19880 LenP2D= 60979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.69D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00375 0.00598 0.00744 0.00957 0.01130 0.01228 0.01412 0.01520 0.01534 0.01614 0.01690 0.01719 0.01767 0.01831 0.01845 0.01953 0.01991 0.02029 0.02052 0.02066 0.02080 0.02088 0.02090 0.02111 0.02125 0.02130 0.02132 0.02136 0.02146 0.02149 0.02158 0.02167 0.02245 0.02802 0.03077 0.03293 0.04050 0.04296 0.04416 0.04690 0.05521 0.05692 0.06262 0.07116 0.07351 0.08844 0.09337 0.09692 0.11572 0.12537 0.13147 0.13836 0.15503 0.15629 0.15922 0.15966 0.15981 0.15997 0.15998 0.15999 0.16000 0.16001 0.16002 0.16062 0.16075 0.16139 0.16180 0.19330 0.19751 0.21677 0.22002 0.22009 0.22259 0.22607 0.22656 0.23582 0.23715 0.24103 0.24489 0.24823 0.24871 0.24892 0.24974 0.25004 0.25030 0.26479 0.26972 0.27612 0.29022 0.30106 0.30336 0.30463 0.31424 0.31813 0.32033 0.32104 0.32306 0.32431 0.32685 0.32867 0.33184 0.33349 0.33523 0.33794 0.33969 0.34076 0.34388 0.34650 0.34715 0.34742 0.34808 0.34861 0.34909 0.35008 0.35037 0.35092 0.35179 0.35202 0.35278 0.35742 0.36411 0.37058 0.38153 0.38968 0.40081 0.41316 0.41749 0.41865 0.42235 0.42472 0.42822 0.44381 0.45222 0.45409 0.45666 0.46075 0.46152 0.46265 0.46506 0.46550 0.50161 0.60577 0.65219 RFO step: Lambda=-2.95675833D-07. 1 2 3 0.00181061 0.00000116 0.00000000 0.00000172 0.00000158 0.00000158 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 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 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2.07802 2.07832 2.12684 -1.90990 0.23774 2.26647 1.47922 -2.65633 -0.62760 -2.89515 0.26519 0.02417 -3.09868 2.91678 -0.22113 -0.02098 3.12429 0.03038 -3.11802 0.66528 2.79980 -1.45831 -1.60302 2.53864 0.50846 -2.80873 1.33294 -0.69724 0.77130 -1.37022 2.88279 0.02177 -2.64652 2.71318 0.04488 -0.01818 3.13496 3.10679 -0.02325 -3.09273 0.09917 0.06975 -3.02153 0.00544 -3.13825 3.13365 -0.01004 -0.01509 -3.12741 3.14129 0.02897 0.00939 -3.13046 -3.13559 0.00775 3.12529 -0.05977 -0.01219 3.08593 -0.08109 3.05662 3.01152 -0.13395 -1.50993 2.67845 0.61211 1.68357 -0.41124 -2.47758 -3.13703 0.00325 0.00225 -3.14065 0.04576 -3.12446 -3.09221 0.02076 -2.51828 -0.40309 1.67951 0.61966 2.73485 -1.46574 0.00435 3.11666 -3.10757 0.00474 -0.40159 2.74712 2.71075 -0.42372 -0.98096 -3.08727 1.13432 -3.12436 1.05252 -1.00908 1.12275 -0.98356 -3.04516 0.00702 3.13358 -3.09140 0.03515 -0.57191 2.50928 2.56304 -0.63895 -0.00728 -3.14090 3.13562 0.00199 0.00261 3.13626 -3.12392 0.00974 3.10081 -0.02600 0.01745 -3.10937 -3.09011 0.02153 -0.00860 3.10304 -0.01103 3.13130 3.11547 -0.02539 -0.00632 3.12766 -3.11825 0.01572 3.13983 -0.00457 -0.00250 3.13629 -3.13127 0.01312 0.01792 -3.12087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000022 0.008273 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.430246e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 5 8 6 7 10 18 20 6 8 30 31 32 9 11 33 34 12 15 12 17 13 19 21 14 16 15 18 35 20 36 37 22 38 24 39 40 41 42 43 23 44 23 45 46 25 26 27 47 28 48 29 49 29 50 1.8263 1.515 1.5089 1.4696 1.4189 1.4185 1.322 1.4847 1.5229 1.4977 1.0979 1.1006 1.1074 1.4405 1.4269 1.0982 1.0962 1.4559 1.4055 1.4313 1.4112 1.42 1.5243 1.4138 1.4407 1.5248 1.4139 1.4953 1.0938 1.5455 1.1034 1.1111 1.4125 1.0944 1.5003 1.1083 1.1014 1.1034 1.104 1.1127 1.4111 1.0957 1.423 1.0958 1.0953 1.4204 1.4207 1.4095 1.094 1.4128 1.0946 1.4094 1.0938 1.4074 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 18 2 2 6 6 8 3 3 3 5 5 31 3 3 9 2 2 5 5 33 7 7 12 3 3 12 7 7 13 9 9 10 11 11 14 13 13 15 9 9 14 13 13 13 20 20 36 10 10 22 4 4 14 11 11 11 39 39 40 4 4 4 16 16 42 12 12 23 17 17 23 21 21 22 18 18 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 3 3 3 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 7 10 10 20 6 30 8 30 30 5 31 32 31 32 32 9 11 11 33 34 33 34 34 12 15 15 12 17 17 13 19 19 10 21 21 14 16 16 15 18 18 14 35 35 20 36 37 36 37 37 22 38 38 14 24 24 39 40 41 40 41 41 16 42 43 42 43 43 23 44 44 23 45 45 22 46 46 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 27 28 28 128.4992 121.5599 108.7069 116.2485 116.0756 112.806 120.218 116.071 118.7883 114.2234 109.0233 108.5928 109.6407 108.1154 106.9932 107.8883 130.7641 121.339 114.5758 115.0357 119.2649 119.5991 115.7053 107.7055 120.4021 131.888 108.9647 128.9041 122.1307 116.9569 122.7218 120.2581 106.7155 133.6217 119.6626 121.8837 122.5214 115.5945 119.8042 118.3158 121.859 119.4609 120.2397 120.2777 109.4997 111.8832 110.3224 109.1855 108.6092 107.2618 117.2123 121.6968 121.0432 123.1016 116.0942 120.8027 112.9585 110.8922 111.3519 106.9227 107.8946 106.5009 112.7664 107.7269 108.711 110.5742 109.5401 107.3522 118.7786 120.7788 120.4426 121.495 119.1396 119.3598 120.7171 119.826 119.4554 119.1448 122.1729 118.5938 121.1684 118.3197 120.5063 121.0064 119.9796 118.9917 118.6582 120.9047 120.4371 118.7051 120.765 120.5285 119.0628 119.0778 121.8593 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 7 7 7 10 10 10 6 6 10 10 6 6 7 7 20 20 18 18 18 2 2 2 8 8 8 30 30 30 6 6 30 30 3 3 11 11 3 3 9 9 7 7 15 15 7 7 12 12 3 3 17 17 3 3 12 12 7 7 19 19 7 7 7 13 13 13 9 9 10 10 11 11 16 16 11 11 11 14 14 14 13 13 18 18 13 13 15 15 13 13 13 36 36 36 37 37 37 10 10 38 38 4 4 14 14 12 12 44 44 17 17 45 45 18 18 26 26 18 18 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 6 6 6 6 6 6 7 7 7 7 10 10 10 10 18 18 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 19 19 21 21 21 21 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 31 32 5 31 32 9 11 9 11 12 17 12 17 14 24 16 42 43 3 31 32 3 31 32 3 31 32 33 34 33 34 12 15 12 15 13 19 13 19 10 21 10 21 14 35 14 35 9 21 9 21 22 38 22 38 14 16 14 16 39 40 41 39 40 41 23 44 23 44 15 18 15 18 20 36 37 20 36 37 9 35 9 35 4 24 4 24 4 42 43 4 42 43 4 42 43 23 45 23 45 25 26 25 26 22 46 22 46 21 46 21 46 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 1 28 1 28 1 27 1 -109.4416 13.582 129.8231 84.7401 -152.2363 -35.9952 -165.8377 15.2418 1.4295 -177.491 167.0903 -12.6769 -1.2304 179.0024 1.7696 -178.6838 38.1121 160.406 -83.5635 -91.8227 145.4891 29.1777 -160.9038 76.408 -39.9034 44.2193 -78.4689 165.2197 1.2462 -151.6448 155.4516 2.5605 -1.0856 179.5899 177.9571 -1.3673 -177.1685 5.72 4.0344 -173.0771 0.3382 -179.7901 179.5555 -0.5728 -0.8585 -179.1711 180.006 1.6934 0.5385 -179.3545 -179.6754 0.4315 179.064 -3.4233 -0.676 176.8367 -4.6586 175.0934 172.5281 -7.72 -86.3775 153.618 35.2167 96.6034 -23.4012 -141.8025 -179.7381 0.1962 0.1204 -179.9453 2.6064 -179.0295 -177.1617 1.2024 -144.2535 -23.0603 96.2646 35.5129 156.7062 -83.9689 0.268 178.58 -178.0364 0.2756 -23.0433 157.4308 155.2854 -24.2405 -56.2174 -176.8967 64.9879 -179.0278 60.2929 -57.8225 64.313 -56.3663 -174.4817 0.39 179.5256 -177.14 1.9957 -32.7934 143.7374 146.7644 -36.7048 -0.3984 -179.9453 179.6671 0.1202 0.1412 179.6898 -178.9925 0.556 177.6481 -1.4968 0.9923 -178.1526 -177.0328 1.2313 -0.4836 177.7804 -0.6287 179.4112 178.4976 -1.4625 -0.3686 179.1982 -178.6495 0.9174 179.8906 -0.2625 -0.1491 179.6979 -179.3989 0.7542 1.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.7332999999997 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10.330906 2.698250 0.000000 12.369736 2.622099 2.103345 8.232863 2.143462 1.107441 3.339194 2.749995 4.253181 2.662634 4.157005 3.945950 5.477545 6.087645 5.569819 6.624999 2.832026 7.556953 4.167305 7.642769 5.007417 4.170681 5.084807 8.539404 9.714921 8.595971 10.781613 9.783964 10.790499 3.099817 1.774895 0.000000 14.583022 2.204822 4.226503 10.171379 2.248833 2.823884 5.404931 1.098228 6.534451 4.898456 5.858694 6.279855 7.273140 8.154641 7.826325 8.160304 4.730035 9.612677 5.230039 9.391367 7.313401 6.032320 7.197067 10.681848 11.930228 10.679174 13.032016 11.893751 12.993068 3.176618 3.067288 2.595959 0.000000 14.671678 2.208705 4.755858 10.438539 2.250899 3.566404 5.803392 1.096209 6.967419 5.492118 6.113088 6.807242 7.501287 8.437978 8.196057 8.303841 5.405731 9.863000 5.326812 9.700272 7.866006 6.688961 7.805160 10.884359 12.219619 10.732301 13.278477 11.917114 13.118276 2.568203 3.845512 3.827265 1.857992 0.000000 6.052667 7.660147 4.483698 4.038090 6.870507 5.902275 3.463513 8.320394 2.172682 4.250056 3.987915 2.931944 3.465060 2.180628 1.093837 4.689185 5.419487 2.773834 5.507355 4.768384 3.215461 5.543316 4.623583 2.739397 3.801905 2.648728 4.562646 3.657433 4.479215 6.713312 6.123824 6.369250 8.705270 9.099642 0.000000 9.927062 7.866353 5.257854 3.460706 6.391603 5.612137 4.127766 7.485073 4.896110 6.412958 2.740964 6.262944 2.190094 3.424296 4.620801 1.103351 7.753705 3.858844 2.637616 2.174110 7.525752 8.781742 8.688283 5.328671 6.214620 6.109246 7.577634 7.491958 8.112356 6.100744 4.865322 6.434694 7.744250 7.927931 5.562830 0.000000 8.696838 8.328855 5.681909 2.803025 6.918815 6.326426 4.406969 8.166872 4.862106 6.665058 3.153079 6.281493 2.176289 2.984244 4.291391 1.111059 8.044869 3.081994 3.429469 2.172320 7.421974 8.939265 8.674309 4.333439 5.309754 4.932892 6.555653 6.250983 6.936155 6.394711 5.814280 7.262555 8.625924 8.536684 5.098049 1.783079 0.000000 12.030693 2.441800 2.882796 9.255752 3.061701 2.878564 4.220406 3.664722 4.506859 2.193597 5.468005 3.484017 6.646223 6.839975 5.896625 8.031729 1.094377 8.295610 5.866745 9.016959 3.975366 2.187955 3.467553 8.920636 10.130600 8.621118 10.954078 9.571139 10.678987 3.735978 3.944970 2.453958 3.869248 4.590143 6.400445 8.118401 8.526700 0.000000 11.534546 5.470787 3.531691 5.732904 3.996919 3.241278 3.125622 4.867343 4.460325 4.914037 2.206772 5.386619 3.158157 4.488262 5.007442 3.450175 6.003202 5.622924 1.108283 4.649960 6.788146 7.267877 7.606133 7.014592 8.111807 7.489406 9.422208 8.891287 9.744278 4.001736 2.279438 4.011318 4.996175 5.380464 6.088391 2.807228 4.066542 6.058710 0.000000 10.802747 6.157060 4.203535 5.079535 4.655116 4.263586 3.455564 5.685776 4.632060 5.526899 2.175815 5.764792 2.679054 4.084639 4.879438 2.604993 6.729843 5.023633 1.101416 4.092997 7.142381 7.921958 8.103528 6.364755 7.523641 6.741876 8.790716 8.127843 9.032696 4.221877 3.571646 5.248591 6.100520 5.986010 5.948535 2.121481 2.762309 6.889722 1.775400 0.000000 11.318173 4.396239 2.953963 6.242506 2.895025 2.724516 2.785236 3.968973 4.166959 4.323931 2.183122 4.929121 3.394076 4.598020 4.900423 3.990623 5.337539 5.863981 1.103443 5.438979 6.323390 6.629215 7.049479 7.072972 8.348047 7.213051 9.536963 8.555954 9.605476 2.502400 2.224282 3.778811 4.475149 4.329531 5.971127 3.676588 4.235860 5.333328 1.788131 1.766663 0.000000 8.766384 10.126845 7.167134 2.102680 8.708440 7.803101 5.839131 9.894775 6.074335 8.062904 4.672528 7.514645 3.473709 3.852747 5.231278 2.192392 9.462017 3.262993 5.062814 1.103988 8.528150 10.259252 9.851371 4.480560 4.840278 5.628702 6.175218 6.815066 7.025908 8.400538 7.151183 8.544510 10.141590 10.389272 5.815570 2.521623 2.491279 10.021324 5.241471 4.556913 6.093898 0.000000 8.697204 9.215967 6.075143 2.121876 7.875757 6.750218 4.801998 9.062849 4.958128 6.871729 3.864533 6.316755 2.789204 3.054105 4.221901 2.185648 8.232503 2.850128 4.527726 1.112701 7.302051 8.983270 8.581366 4.208231 4.648841 5.402999 6.054726 6.658214 6.908339 7.761909 6.138081 7.336038 9.191742 9.710358 4.824136 2.494242 3.093449 8.824166 4.539048 4.416717 5.603705 1.785952 0.000000 7.330470 6.960495 4.506926 6.754844 6.711351 5.876715 4.305730 8.005804 2.981081 3.460130 5.480379 2.187429 5.588200 4.652094 3.243842 7.033328 3.977406 5.506364 6.866517 7.331449 1.095680 3.457343 2.181424 5.337980 6.236742 4.838672 6.640895 5.347489 6.222640 6.772720 6.511882 5.996822 8.349815 8.870477 2.739770 7.733233 7.476555 5.070900 7.373115 7.593166 6.985439 8.417327 7.233176 0.000000 11.558402 4.772894 4.700115 10.178770 5.496187 5.197050 5.702972 6.121907 5.337580 3.407119 7.113556 3.914315 8.006398 7.758829 6.506344 9.508079 2.168710 9.049126 7.879547 10.262139 3.448019 1.095786 2.180534 9.305296 10.375515 8.815466 10.931869 9.460155 10.490715 5.988252 6.224289 4.750247 6.303717 6.973153 6.599972 9.812172 9.999407 2.510735 8.158614 8.869711 7.484855 11.340016 10.047517 4.352181 0.000000 9.421924 6.613975 5.297619 9.164026 6.915843 6.325555 5.740118 7.905072 4.787381 3.896682 7.123756 3.427097 7.603166 6.919985 5.517968 9.115421 3.456173 7.937229 8.273088 9.583918 2.174507 2.181177 1.095306 7.841119 8.736554 7.256918 9.065108 7.646406 8.542701 7.184383 7.214874 6.115144 8.172003 8.777967 5.208686 9.663433 9.580709 4.360135 8.681422 9.152880 8.131350 10.684125 9.407420 2.511065 2.498890 0.000000 4.975847 11.493180 8.158379 2.564937 10.392313 9.340488 6.818298 11.804144 6.075506 8.356115 6.438902 7.190646 5.113853 4.068653 4.703058 5.057178 9.636914 2.692660 7.636351 3.916505 7.523489 9.857302 8.906624 2.165294 1.093960 3.427164 2.179216 3.922112 3.423727 10.131729 9.125973 9.900700 12.112270 12.493611 4.378540 5.988392 5.289870 10.541745 8.043152 7.543391 8.503750 4.311248 4.119916 6.875891 10.911034 9.364337 0.000000 4.961817 8.611298 5.795580 3.964720 7.746379 7.153790 4.678247 9.243089 3.779743 5.774126 4.766442 4.641470 3.977063 2.857644 2.738504 4.776548 6.939369 2.785271 6.060750 4.977832 4.953255 7.122192 6.254901 2.184212 3.439006 1.094644 3.924540 2.166431 3.415330 7.241655 7.338840 7.882697 9.853285 9.801053 2.474354 5.823045 4.625590 7.829185 6.921938 6.123864 6.433259 5.787755 5.542411 4.467194 8.138353 6.774048 4.334669 0.000000 2.924533 13.083848 9.848037 4.910207 12.139999 11.173317 8.597695 13.605323 7.585126 9.767167 8.457099 8.435055 7.209622 5.961965 6.209296 7.332439 10.913277 4.701085 9.760080 6.353216 8.392770 10.850671 9.683600 3.458838 2.183284 3.923935 1.093770 3.449164 2.178189 11.824907 11.134074 11.704326 13.992691 14.294526 5.519338 8.342929 7.387031 11.915155 10.287445 9.694439 10.506654 6.711148 6.629830 7.508429 11.829737 9.891526 2.526738 5.018226 0.000000 2.924679 10.624555 7.985714 5.749933 9.949462 9.405486 7.005864 11.434716 5.896520 7.665468 7.244128 6.395236 6.432064 5.194137 4.880951 7.118250 8.617186 4.738793 8.559617 7.038527 6.194754 8.441670 7.321162 3.459363 3.922176 2.184793 3.450063 1.093790 2.177363 9.443805 9.705373 10.041828 12.072586 11.990673 4.168257 8.201476 6.899078 9.589486 9.414998 8.609132 8.889177 7.722983 7.581623 5.395354 9.333397 7.492849 5.015677 2.502966 4.347700 0.000000 0.2590679 0.0772336 0.0623430 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= 319 319 319 320 321 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 19632 LenP2D= 60131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.95D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 319 319 319 319 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1607.96429163401 -1608.04679866916 -0.082507035143 -1608.23965630505 -0.192857635888 -1607.56246003523 0.677196269813 -1608.30453133473 -0.742071299495 -1608.36808582151 -0.063554486782 -1608.37331168192 -0.005225860414 -1608.37381811985 -0.000506437927 -1608.37390535578 -0.000087235932 -1608.37391837953 -0.000013023748 -1608.37400991502 -0.000091535487 -1608.37403132269 -0.000021407677 -1608.37402878805 0.000002534648 -1608.37403174327 -0.000002955226 -1608.37403177665 -0.000000033376 -1608.37403177880 -0.000000002147 -1608.37403177899 -0.000000000193 -1608.37403177908 -0.000000000092 -1608.37403178 18 1.602482228773e+03 -9.125633173892e+03 3.233631779363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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. -1.87150396e+00 1.34777950e+00 -1.35673843e-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 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029997431 -0.033064227 0.010875440 -0.020976906 -0.032601302 0.007331164 0.001829180 -0.001277806 0.001499391 0.017160684 0.015199199 -0.006537788 0.006228266 0.008571562 -0.004676604 -0.001139167 0.004655832 -0.014044506 -0.000880827 -0.013125769 -0.002493829 0.001031574 0.011045722 0.005641156 -0.011370878 -0.002297459 -0.000139511 0.006856298 0.010747063 -0.002700497 -0.004728761 -0.003878896 -0.002759032 -0.005519813 0.012762531 0.000052768 -0.001280786 0.003084159 -0.002214261 0.011563349 0.007593691 0.000404052 0.001812922 -0.009745710 0.000711922 -0.001372839 0.011416676 0.002274468 -0.006182818 0.011898652 -0.000124964 -0.009472874 -0.011205220 0.004452713 -0.007685474 0.012150612 -0.005876152 0.001420201 0.006692001 -0.000871913 0.008793652 -0.000270232 -0.000112121 -0.005131902 -0.011744747 0.000313279 0.000589038 -0.011837838 0.000017139 -0.006360224 0.008177371 -0.004118574 0.001254983 0.003633853 -0.005477568 -0.004970725 0.000189155 0.002970707 0.003660208 0.000662674 -0.006574483 -0.001839282 -0.000801492 0.007319730 -0.014212265 0.015253201 -0.004862676 0.001774661 0.002977088 0.000132158 -0.003036935 -0.017084630 0.006183671 0.006062551 0.003582980 0.005905513 -0.000133177 0.004849029 -0.007848130 0.002400137 0.004119320 0.005409473 0.002398657 -0.000442718 0.000126195 0.005909135 -0.001529878 0.001742631 0.001646149 0.000649046 -0.000733602 -0.005708013 0.000364306 0.000461342 0.004683757 0.005195819 0.000632075 -0.001857459 -0.000885979 0.001712693 -0.003753430 0.002794799 0.004382905 -0.003366479 -0.003954328 -0.002900128 0.000438006 -0.001366615 0.002348181 0.004741934 -0.002430971 0.000001333 -0.002764050 -0.002513931 0.000260585 0.001172420 -0.004726471 0.000108142 -0.000648630 0.001446103 -0.001285537 -0.002161120 0.000481408 0.001826008 0.002327921 -0.001688377 -0.001425264 0.000801720 -0.001719256 0.002680305 0.033064227 0.007605321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1608.39866870963 -1608.39866106578 0.000007643848 -1608.39866496436 -0.000003898586 -1608.39885431734 -0.000189352980 -1608.39887194650 -0.000017629160 -1608.39886402804 0.000007918463 -1608.39887263165 -0.000008603609 -1608.39887297994 -0.000000348293 -1608.39887298185 -0.000000001906 -1608.39887298207 -0.000000000225 -1608.39887298220 -0.000000000127 -1608.39887298204 0.000000000161 -1608.39887298 12 1.601349218408e+03 -9.053959464172e+03 3.198533591041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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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4.793693 16.519453 16.515571 16.581196 34.858903 57.411495 57.409752 57.409684 57.410450 57.410426 57.397452 57.408304 57.407639 57.407270 57.400965 57.396654 57.407572 57.397064 57.400767 57.397412 57.398091 57.400206 57.395065 57.401239 57.400822 57.393079 57.395997 57.385299 57.391477 57.387172 80.070957 80.067285 105.849062 561.917665 1.601349218408D+03 PT14642.500S 2018-04-15T12:02:00.000+02:00 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 Cl O 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 H H H H H H H H H H H H H H H H H H H H H -0.017333 -0.275632 -0.255531 0.023058 -0.017910 -0.442531 0.005227 -0.379158 0.240947 0.214809 0.226730 0.151548 0.227859 0.205788 -0.639091 -0.549497 -0.369851 -0.183106 -0.817269 -0.511779 -0.392991 -0.231631 -0.258518 0.392659 -0.390267 -0.379480 -0.212327 -0.222378 -0.159707 0.266485 0.205557 0.257024 0.221633 0.229854 0.269779 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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 0.74383 1.22402 0.97455 1.01044 1.08713 0.92835 1.79218 1.79377 1.80162 0.22825 0.22830 0.22761 0.78751 0.80582 0.90665 0.76741 0.80621 0.94939 1.13275 0.85893 0.97877 0.96423 1.00186 0.95789 1.34233 0.27965 0.29341 0.47873 1.15913 0.83104 0.81340 0.74822 0.95359 0.96319 1.17490 0.07110 0.09146 0.43302 1.15984 0.83021 0.88722 0.77925 1.11817 0.91014 0.85556 0.25513 0.00681 0.22462 1.17445 0.81407 0.76832 0.50185 0.85946 0.76994 0.92863 -0.00059 0.08612 0.11806 1.17426 0.81418 0.73395 0.67537 0.82472 0.93314 0.90579 0.08390 0.20783 0.12586 1.17433 0.81373 0.75511 0.39287 0.81318 0.95292 0.81814 0.06397 -0.02416 0.21430 1.17439 0.81425 0.76279 0.61320 0.89777 0.73464 0.96603 0.09455 0.09702 0.20608 1.17425 0.81372 0.74526 0.46010 0.93104 0.89379 0.81559 -0.12595 -0.16339 0.23327 1.17433 0.81376 0.75941 0.35433 0.95691 0.81506 0.82063 -0.07788 -0.02429 0.21019 1.17431 0.81385 0.74173 0.42907 0.90605 0.88483 0.81011 -0.07965 -0.09785 0.21485 1.17427 0.81376 0.74667 0.45051 0.89561 0.92993 0.81182 -0.10888 -0.09275 0.22058 1.17438 0.81376 0.74771 0.46957 0.90905 0.89836 0.76950 -0.12094 -0.09983 0.19595 1.17429 0.81376 0.74130 0.48538 0.89482 0.91845 0.80867 -0.10621 -0.17317 0.24344 1.17432 0.81382 0.74531 0.61264 0.93182 0.93758 0.75979 0.19308 0.23347 0.23837 1.17422 0.81417 0.71848 0.67874 0.89716 0.88586 0.90435 0.15922 0.15878 0.18349 1.17431 0.81405 0.74619 0.55841 0.94055 0.91185 0.78509 0.18236 0.00237 0.24602 1.17441 0.81370 0.76158 0.47594 0.90685 0.87658 0.77537 0.11295 0.02593 0.18928 1.17418 0.81424 0.71981 0.74455 0.91747 0.90004 0.91638 0.23901 0.21047 0.23269 1.17432 0.81419 0.73276 0.65590 0.84758 0.88786 0.90254 0.15105 0.18501 0.15213 1.17436 0.81402 0.74906 0.56104 0.93975 0.91262 0.76429 0.18508 0.04788 0.24296 1.17442 0.81412 0.75359 0.55070 0.92235 0.92032 0.75694 0.04591 0.05325 0.24847 1.17440 0.81414 0.75153 0.53100 0.90282 0.93447 0.77085 -0.02806 0.14835 0.25427 1.17436 0.81381 0.75234 0.46217 0.88845 0.84654 0.86591 -0.08197 0.03292 -0.11847 1.17440 0.81397 0.75494 0.56543 0.87517 0.84443 0.88507 0.07336 0.15964 0.23342 1.17439 0.81395 0.75261 0.56356 0.90833 0.83040 0.87146 0.19114 0.13988 0.14182 1.17437 0.81407 0.75166 0.53448 0.91844 0.83942 0.86122 0.18164 0.08309 0.06110 1.17437 0.81408 0.75140 0.52621 0.87370 0.85901 0.88697 -0.02494 0.19169 0.17415 1.17452 0.81396 0.75119 0.65681 0.82367 0.80322 0.89874 0.02225 0.10200 0.06736 0.51439 0.22657 0.51385 0.23022 0.50876 0.24011 0.51297 0.26958 0.51262 0.25776 0.51530 0.20677 0.51435 0.26490 0.50818 0.26105 0.51053 0.21126 0.50867 0.25723 0.51232 0.23104 0.51405 0.24705 0.51567 0.25282 0.50817 0.27641 0.51586 0.24619 0.51575 0.25952 0.51588 0.25934 0.51055 0.21538 0.51492 0.21572 0.51174 0.23408 0.51181 0.23268 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 Cl O 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 H H H H H H H H H H H H H H H H H H H H H -0.063063 -0.288552 -0.239050 -0.026943 -0.020299 -0.478982 0.025603 -0.360716 0.222321 0.197537 0.202698 0.158507 0.242489 0.199274 -0.640197 -0.574468 -0.361209 -0.112607 -0.868831 -0.503350 -0.391060 -0.240046 -0.253754 0.363942 -0.379829 -0.387540 -0.219487 -0.226631 -0.113738 0.259043 0.255931 0.251127 0.217452 0.229620 0.277925 0.220752 0.230776 0.278212 0.234094 0.256636 0.238904 0.231508 0.215421 0.237955 0.224738 0.224781 0.274069 0.269356 0.254178 0.255502 0.00000 -2.34781117e+00 1.62814443e+00 -2.96059029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9675 4.1383 -0.7525 7.3009 -182.5330 -163.5823 -177.0479 -15.3854 0.0887 1.7435 -8.1453 10.8054 -2.6601 -15.3854 0.0887 1.7435 -368.2750 48.5021 -19.1720 -114.9446 122.6609 -75.1782 -25.6527 28.9448 -7.4602 -11.7067 -16345.7126 -4560.4798 -793.6899 207.2046 -1.4389 600.8947 262.4899 194.4110 272.2745 -3556.2741 -2836.4292 -963.1954 247.5500 40.1912 74.6178 0 -1608.398873 3.274E-9 3.108E-5 -6.0558076,8.033557,-1.9777495,-11.4386652,0.0659615,1.2962406 C01 [X(C25H21Cl1N2O1)] -2.3478112 1.6281444 -0.296059 @ -0.000002372 0.000010102 -0.000008872 0.000030117 0.000033838 -0.000023080 -0.000024973 -0.000105851 -0.000068229 0.000019441 -0.000042683 -0.000000255 -0.000073362 -0.000055881 -0.000000339 0.000067937 0.000038011 0.000132803 -0.000005638 0.000006052 0.000077111 0.000034648 -0.000030985 0.000005673 -0.000006054 0.000022383 0.000046077 0.000005699 0.000055820 -0.000048821 -0.000005553 -0.000003667 -0.000020236 -0.000018662 0.000002411 -0.000020039 -0.000019508 -0.000010106 -0.000034780 -0.000028693 -0.000034117 0.000033576 0.000052500 -0.000002734 -0.000023625 -0.000027552 0.000027692 0.000087125 0.000022428 0.000017193 -0.000016157 0.000011786 0.000046160 -0.000043311 0.000065957 0.000096807 -0.000099925 -0.000009767 0.000004750 -0.000020094 -0.000016668 -0.000017423 0.000011369 -0.000019002 0.000011432 0.000014051 0.000028510 0.000010214 -0.000000707 0.000022262 -0.000010406 -0.000014831 -0.000007052 -0.000000403 0.000025168 0.000001951 0.000003275 0.000002983 -0.000047089 0.000031033 -0.000011108 -0.000034739 0.000033670 -0.000035483 0.000026714 -0.000027293 0.000002810 0.000006116 -0.000002171 0.000004312 0.000020598 -0.000010327 -0.000031401 -0.000028410 -0.000036247 0.000011946 -0.000015662 0.000004926 0.000007911 0.000007176 0.000005516 -0.000007683 0.000016815 0.000008556 0.000032986 -0.000005353 -0.000012210 -0.000015263 -0.000000956 -0.000006428 -0.000020765 -0.000012911 0.000004474 0.000027595 -0.000007143 -0.000002908 0.000037990 0.000006392 -0.000025021 0.000033128 -0.000032047 -0.000021435 -0.000016921 0.000006159 0.000007767 0.000008599 0.000010845 -0.000016960 0.000005583 -0.000005635 0.000004555 0.000005279 0.000000168 0.000005866 -0.000006468 -0.000003236 0.000005007 -0.000008554 0.000010336 -0.000005044 -0.000004500 -0.000023643 -0.000014531 -0.000015746 0.000005529 -0.000002987 -0.000003175 0.000001597 0.000000312 0.000006293 379.7332999999997 AuxInfo=1/0/N:19,23,22,21,17,25,26,27,28,16,20,15,6,8,11,24,29,5,13,12,14,9,10,18,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:50ClONN2CCC3CC3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s3;s2s5;s7;s3;s7;s9s10;s11;s13;s9s14;s13;s10;s4s14;s11;s4s16;s12;s17;s21s22;s18;s24;s24;s25;s26;s1s27s28;s5;s6;s6;s8;s8;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287399 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C25H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.7332999999997 0 1 AuxInfo=1/0/N:19,23,22,21,17,25,26,27,28,16,20,15,6,8,11,24,29,5,13,12,14,9,10,18,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:50ClONN2CCC3CC3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s3;s2s5;s7;s3;s7;s9s10;s11;s13;s9s14;s13;s10;s4s14;s11;s4s16;s12;s17;s21s22;s18;s24;s24;s25;s26;s1s27s28;s5;s6;s6;s8;s8;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14935.inp" -scrdir="/scratch/" chk=000287399-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 000287399 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 35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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| 0.000244 0.000061 0.042098 0.011855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.262178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2645.6777293845 340 792 340 105 105 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.7332999999997 AuxInfo=1/0/N:19,23,22,21,17,25,26,27,28,16,20,15,6,8,11,24,29,5,13,12,14,9,10,18,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:50ClONN2CCC3CC3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s3;s2s5;s7;s3;s7;s9s10;s11;s13;s9s14;s13;s10;s4s14;s11;s4s16;s12;s17;s21s22;s18;s24;s24;s25;s26;s1s27s28;s5;s6;s6;s8;s8;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.272749 0.000000 10.385555 3.399728 0.000000 6.795272 9.757193 6.546367 0.000000 12.552257 1.514995 2.513081 8.488114 0.000000 11.818718 2.577344 1.469626 7.527752 1.522898 0.000000 9.310352 4.704754 1.418908 5.134556 3.613238 2.601781 0.000000 14.044032 1.508893 3.878340 9.842896 1.497678 2.618794 5.032086 0.000000 8.128272 5.556930 2.311708 4.885280 4.725591 3.737260 1.440503 6.158357 0.000000 10.039919 3.664967 1.418455 7.126144 3.336121 2.520700 2.305720 4.572802 2.316723 0.000000 9.446069 5.497804 2.587147 4.354585 4.156519 3.279543 1.426904 5.488345 2.499840 3.707467 0.000000 8.661214 5.040319 2.319558 6.271656 4.597692 3.707071 2.338902 5.929822 1.455933 1.431331 3.698695 0.000000 8.404895 6.866110 3.802154 2.943413 5.554865 4.663837 2.426787 6.903788 2.821394 4.675714 1.419953 4.252783 0.000000 7.067095 7.481260 4.225474 2.478427 6.339946 5.388243 2.830002 7.768454 2.435045 4.689770 2.500594 3.847392 1.440700 0.000000 6.919768 6.907193 3.641778 3.723887 5.985825 5.007055 2.469778 7.439020 1.405532 3.703607 2.894082 2.613020 2.469751 1.413901 0.000000 8.833287 7.998680 5.151991 2.523657 6.583651 5.782771 3.855041 7.819591 4.341763 6.146982 2.582501 5.776363 1.524801 2.509712 3.823450 0.000000 10.995079 3.293069 2.552944 8.518965 3.571054 3.088606 3.685072 4.475378 3.669913 1.411152 5.052389 2.487681 6.080230 6.079604 5.015561 7.538631 0.000000 6.145962 8.964701 5.719914 1.321956 7.804909 6.866112 4.324024 9.227634 3.820365 6.123123 3.843236 5.148587 2.520963 1.495308 2.543022 2.809442 7.490244 0.000000 10.807835 5.273890 3.186311 5.315128 3.777931 3.205262 2.590596 4.872577 3.910457 4.551013 1.524336 4.915834 2.553668 3.888576 4.413918 3.013070 5.724012 5.067602 0.000000 8.267050 9.265738 6.189858 1.484699 7.894192 6.925289 4.837050 9.138353 4.994015 7.017569 3.774944 6.427580 2.507367 2.796612 4.152606 1.545508 8.417702 2.384947 4.409295 0.000000 8.309966 5.909459 3.650098 7.057477 5.741190 4.945233 3.738070 6.983486 2.637963 2.459796 5.057210 1.413826 5.439156 4.758872 3.369856 6.946347 2.881757 5.847943 6.321336 7.430275 0.000000 10.692616 4.508356 3.776155 9.084148 4.946965 4.482954 4.670372 5.796092 4.243871 2.410296 6.091854 2.818716 6.934500 6.663242 5.414697 8.443085 1.412508 7.956995 6.948059 9.178997 2.463265 0.000000 9.422849 5.679321 4.203109 8.447492 5.873874 5.245020 4.696855 6.916328 3.852665 2.801548 6.099258 2.431294 6.671722 6.115112 4.749401 8.193487 2.473920 7.250335 7.204343 8.752752 1.411135 1.423007 0.000000 4.646950 9.800676 6.602535 2.396469 8.773046 7.888541 5.287880 10.241411 4.450465 6.735964 5.074933 5.553638 3.869381 2.604676 3.056128 4.253330 8.012280 1.500268 6.384627 3.759973 5.925894 8.243957 7.325920 0.000000 4.106436 11.122570 7.855528 2.857357 10.093480 9.126853 6.544332 11.546667 5.671118 7.943901 6.300408 6.709380 5.030047 3.821289 4.267177 5.189845 9.190725 2.518717 7.581101 4.317975 6.944813 9.333353 8.323672 1.420385 0.000000 4.108583 9.528866 6.551639 3.635007 8.635727 7.919871 5.364917 10.131699 4.389529 6.508642 5.380091 5.279561 4.395297 3.123222 3.139555 5.021407 7.686114 2.557148 6.714564 4.880365 5.481059 7.795772 6.819017 1.420686 2.442822 0.000000 2.796853 12.068106 8.875462 4.233284 11.132561 10.216189 7.628629 12.607873 6.613812 8.802908 7.516477 7.481588 6.302409 5.021843 5.237677 6.529667 9.962583 3.824529 8.837399 5.707795 7.488903 9.937899 8.803873 2.465071 1.409516 2.830204 0.000000 2.795411 10.610755 7.741890 4.796977 9.824230 9.151049 6.641782 11.320744 5.551791 7.529656 6.761316 6.228610 5.807244 4.513028 4.367005 6.396437 8.590370 3.851899 8.103243 6.148369 6.153184 8.506609 7.394420 2.466229 2.828513 1.412809 2.461886 0.000000 1.826306 11.813932 8.802628 5.012444 10.989126 10.204279 7.647068 12.482851 6.539662 8.597315 7.690254 7.249208 6.604041 5.276220 5.254239 7.021824 9.670609 4.319758 9.042721 6.471360 7.115061 9.541015 8.361097 2.820667 2.424557 2.426246 1.409371 1.407356 0.000000 12.131090 2.188588 2.770904 8.167507 1.097866 2.234751 3.567663 2.243214 4.672736 3.650031 3.939676 4.714280 5.260597 6.067075 5.813322 6.225591 4.073335 7.479731 3.516330 7.626152 5.883756 5.372729 6.150221 8.410823 9.777490 8.189495 10.788928 9.365913 10.582554 0.000000 12.021399 3.434858 2.103720 7.143188 2.158093 1.100626 2.724440 3.020496 4.046455 3.373149 2.930901 4.348906 4.302455 5.248295 5.139184 5.208512 4.110751 6.660802 2.518741 6.354968 5.671717 5.474317 6.128929 7.835733 9.026642 8.039521 10.210587 9.347631 10.330906 2.698251 0.000000 12.369737 2.622099 2.103345 8.232864 2.143462 1.107441 3.339195 2.749995 4.253181 2.662634 4.157006 3.945950 5.477546 6.087646 5.569820 6.624999 2.832026 7.556953 4.167306 7.642770 5.007417 4.170680 5.084808 8.539404 9.714921 8.595971 10.781614 9.783964 10.790499 3.099818 1.774897 0.000000 14.583023 2.204822 4.226502 10.171379 2.248833 2.823884 5.404931 1.098228 6.534451 4.898456 5.858694 6.279856 7.273140 8.154641 7.826326 8.160304 4.730035 9.612677 5.230039 9.391367 7.313401 6.032319 7.197068 10.681848 11.930228 10.679173 13.032016 11.893751 12.993067 3.176619 3.067289 2.595959 0.000000 14.671679 2.208704 4.755858 10.438540 2.250899 3.566404 5.803392 1.096210 6.967419 5.492118 6.113088 6.807242 7.501287 8.437978 8.196057 8.303841 5.405731 9.863001 5.326812 9.700272 7.866006 6.688960 7.805160 10.884359 12.219620 10.732301 13.278477 11.917113 13.118276 2.568204 3.845513 3.827264 1.857992 0.000000 6.052668 7.660147 4.483698 4.038091 6.870506 5.902275 3.463513 8.320393 2.172682 4.250056 3.987916 2.931943 3.465060 2.180628 1.093836 4.689185 5.419487 2.773834 5.507355 4.768384 3.215460 5.543316 4.623583 2.739397 3.801906 2.648728 4.562646 3.657433 4.479215 6.713311 6.123824 6.369250 8.705269 9.099642 0.000000 9.927063 7.866353 5.257854 3.460706 6.391603 5.612138 4.127766 7.485072 4.896110 6.412958 2.740964 6.262944 2.190094 3.424296 4.620800 1.103351 7.753705 3.858844 2.637616 2.174109 7.525752 8.781742 8.688283 5.328671 6.214620 6.109246 7.577634 7.491957 8.112355 6.100744 4.865321 6.434695 7.744250 7.927932 5.562829 0.000000 8.696838 8.328855 5.681909 2.803025 6.918814 6.326426 4.406968 8.166872 4.862106 6.665057 3.153079 6.281492 2.176288 2.984244 4.291391 1.111058 8.044869 3.081994 3.429468 2.172319 7.421974 8.939265 8.674308 4.333439 5.309754 4.932892 6.555652 6.250982 6.936154 6.394710 5.814279 7.262555 8.625924 8.536684 5.098049 1.783079 0.000000 12.030693 2.441800 2.882795 9.255753 3.061701 2.878563 4.220406 3.664721 4.506859 2.193597 5.468005 3.484017 6.646223 6.839975 5.896625 8.031729 1.094377 8.295610 5.866745 9.016959 3.975365 2.187954 3.467553 8.920636 10.130601 8.621118 10.954078 9.571139 10.678987 3.735977 3.944970 2.453958 3.869248 4.590142 6.400445 8.118400 8.526700 0.000000 11.534547 5.470787 3.531691 5.732904 3.996919 3.241277 3.125622 4.867342 4.460325 4.914036 2.206772 5.386619 3.158158 4.488262 5.007442 3.450175 6.003202 5.622924 1.108284 4.649960 6.788145 7.267876 7.606134 7.014591 8.111808 7.489406 9.422208 8.891287 9.744278 4.001736 2.279437 4.011319 4.996175 5.380464 6.088391 2.807229 4.066542 6.058710 0.000000 10.802748 6.157060 4.203535 5.079535 4.655116 4.263586 3.455564 5.685775 4.632060 5.526899 2.175814 5.764792 2.679054 4.084639 4.879438 2.604992 6.729843 5.023633 1.101415 4.092997 7.142380 7.921957 8.103529 6.364755 7.523641 6.741876 8.790716 8.127843 9.032696 4.221877 3.571645 5.248592 6.100519 5.986010 5.948535 2.121482 2.762309 6.889722 1.775400 0.000000 11.318173 4.396240 2.953964 6.242506 2.895025 2.724517 2.785236 3.968973 4.166959 4.323932 2.183122 4.929122 3.394076 4.598020 4.900424 3.990623 5.337540 5.863981 1.103444 5.438979 6.323391 6.629215 7.049479 7.072972 8.348047 7.213050 9.536962 8.555954 9.605475 2.502400 2.224282 3.778812 4.475149 4.329531 5.971127 3.676588 4.235860 5.333328 1.788131 1.766662 0.000000 8.766385 10.126846 7.167135 2.102679 8.708440 7.803101 5.839131 9.894774 6.074335 8.062904 4.672528 7.514645 3.473709 3.852747 5.231278 2.192393 9.462017 3.262994 5.062813 1.103987 8.528150 10.259252 9.851371 4.480560 4.840278 5.628702 6.175218 6.815065 7.025908 8.400538 7.151183 8.544510 10.141590 10.389272 5.815570 2.521623 2.491279 10.021324 5.241471 4.556914 6.093898 0.000000 8.697204 9.215967 6.075144 2.121876 7.875757 6.750218 4.801998 9.062848 4.958128 6.871729 3.864533 6.316755 2.789204 3.054105 4.221901 2.185648 8.232504 2.850128 4.527726 1.112701 7.302051 8.983270 8.581366 4.208230 4.648841 5.402999 6.054726 6.658214 6.908339 7.761909 6.138081 7.336039 9.191742 9.710358 4.824136 2.494242 3.093449 8.824166 4.539048 4.416717 5.603705 1.785951 0.000000 7.330469 6.960496 4.506926 6.754845 6.711352 5.876716 4.305730 8.005804 2.981081 3.460131 5.480380 2.187429 5.588200 4.652093 3.243842 7.033328 3.977407 5.506363 6.866517 7.331449 1.095680 3.457344 2.181424 5.337980 6.236742 4.838672 6.640894 5.347488 6.222639 6.772720 6.511883 5.996823 8.349815 8.870478 2.739770 7.733233 7.476555 5.070901 7.373115 7.593166 6.985439 8.417327 7.233176 0.000000 11.558402 4.772895 4.700115 10.178770 5.496188 5.197050 5.702972 6.121907 5.337580 3.407119 7.113557 3.914315 8.006399 7.758829 6.506345 9.508079 2.168710 9.049125 7.879547 10.262139 3.448018 1.095786 2.180534 9.305295 10.375515 8.815466 10.931868 9.460155 10.490714 5.988252 6.224290 4.750247 6.303718 6.973154 6.599972 9.812172 9.999406 2.510736 8.158614 8.869711 7.484856 11.340016 10.047517 4.352181 0.000000 9.421924 6.613976 5.297619 9.164027 6.915843 6.325555 5.740119 7.905072 4.787381 3.896683 7.123757 3.427098 7.603166 6.919985 5.517968 9.115421 3.456173 7.937229 8.273088 9.583919 2.174508 2.181178 1.095306 7.841119 8.736554 7.256918 9.065108 7.646406 8.542701 7.184383 7.214875 6.115144 8.172004 8.777967 5.208686 9.663433 9.580709 4.360135 8.681422 9.152880 8.131350 10.684125 9.407420 2.511066 2.498889 0.000000 4.975847 11.493180 8.158379 2.564937 10.392312 9.340488 6.818298 11.804144 6.075506 8.356114 6.438903 7.190646 5.113852 4.068653 4.703057 5.057178 9.636914 2.692660 7.636350 3.916505 7.523489 9.857302 8.906624 2.165294 1.093960 3.427163 2.179216 3.922112 3.423727 10.131728 9.125972 9.900700 12.112269 12.493611 4.378540 5.988391 5.289869 10.541745 8.043151 7.543391 8.503750 4.311248 4.119915 6.875890 10.911033 9.364337 0.000000 4.961818 8.611299 5.795581 3.964721 7.746379 7.153790 4.678246 9.243089 3.779743 5.774127 4.766443 4.641470 3.977062 2.857645 2.738504 4.776548 6.939369 2.785270 6.060749 4.977832 4.953254 7.122191 6.254901 2.184212 3.439006 1.094644 3.924540 2.166431 3.415330 7.241654 7.338840 7.882697 9.853285 9.801053 2.474353 5.823045 4.625589 7.829184 6.921938 6.123864 6.433258 5.787755 5.542411 4.467193 8.138352 6.774048 4.334669 0.000000 2.924533 13.083849 9.848038 4.910208 12.139999 11.173317 8.597695 13.605323 7.585127 9.767168 8.457099 8.435056 7.209622 5.961966 6.209296 7.332440 10.913277 4.701085 9.760080 6.353216 8.392770 10.850671 9.683600 3.458838 2.183284 3.923935 1.093771 3.449164 2.178189 11.824907 11.134075 11.704327 13.992691 14.294526 5.519339 8.342929 7.387031 11.915155 10.287445 9.694439 10.506654 6.711149 6.629830 7.508429 11.829737 9.891527 2.526739 5.018226 0.000000 2.924679 10.624555 7.985715 5.749934 9.949462 9.405487 7.005864 11.434715 5.896520 7.665469 7.244129 6.395236 6.432064 5.194138 4.880951 7.118251 8.617186 4.738793 8.559617 7.038528 6.194754 8.441670 7.321162 3.459363 3.922176 2.184793 3.450063 1.093791 2.177363 9.443805 9.705373 10.041828 12.072586 11.990673 4.168258 8.201476 6.899078 9.589486 9.414998 8.609133 8.889177 7.722983 7.581623 5.395354 9.333396 7.492849 5.015678 2.502966 4.347700 0.000000 C25H21ClN2O 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 0 379.7332999999997 AuxInfo=1/0/N:19,23,22,21,17,25,26,27,28,16,20,15,6,8,11,24,29,5,13,12,14,9,10,18,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2/rA:50ClONN2CCC3CC3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s3;s2s5;s7;s3;s7;s9s10;s11;s13;s9s14;s13;s10;s4s14;s11;s4s16;s12;s17;s21s22;s18;s24;s24;s25;s26;s1s27s28;s5;s6;s6;s8;s8;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590679 0.0772336 0.0623430 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= 24310 NPrTT= 123927 LenC2= 19632 LenP2D= 60131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.95D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 318 319 319 319 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1608.02116818480 -1608.09074205682 -0.069573872014 -1608.26297012646 -0.172228069647 -1607.61786148222 0.645108644245 -1608.33119136832 -0.713329886103 -1608.38996543636 -0.058774068044 -1608.39782390018 -0.007858463813 -1608.39866035349 -0.000836453311 -1608.39875553679 -0.000095183303 -1608.39877309646 -0.000017559673 -1608.39889782593 -0.000124729464 -1608.39892114751 -0.000023321581 -1608.39891842300 0.000002724504 -1608.39892155141 -0.000003128402 -1608.39892164934 -0.000000097936 -1608.39892165451 -0.000000005164 -1608.39892165484 -0.000000000333 -1608.39892165486 -0.000000000024 -1608.39892165496 -0.000000000093 -1608.39892165 19 1.601348949926e+03 -9.053959229454e+03 3.198533628489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652340 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 9.59D+02 1.28D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.53D+02 2.91D+00. 150 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.23D+00 1.02D-01. 150 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 6.69D-04 3.26D-03. 110 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.54D-07 3.15D-05. 17 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 1.96D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 8.68D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 730 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.472 8.846 366.665 -8.711 -5.385 163.264 749.954 37.215 759.202 -31.768 -30.268 295.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12874.300S 2018-04-15T12:55:57.000+02:00 -100.69866 -18.79248 -14.05500 -13.98502 -9.97847 -9.97020 -9.96561 -9.96479 -9.95250 -9.94618 -9.94261 -9.92832 -9.92177 -9.92093 -9.91998 -9.91842 -9.91686 -9.91592 -9.91473 -9.91333 -9.91141 -9.91069 -9.91057 -9.91009 -9.90695 -9.90672 -9.90499 -9.90382 -9.90113 -9.17769 -7.00336 -6.98981 -6.98940 -0.98162 -0.91133 -0.84969 -0.80555 -0.78591 -0.77574 -0.75955 -0.73751 -0.71849 -0.70109 -0.69216 -0.68615 -0.67064 -0.66335 -0.65026 -0.63314 -0.61898 -0.59446 -0.57470 -0.56982 -0.55875 -0.55347 -0.54379 -0.52571 -0.51487 -0.49600 -0.48456 -0.46696 -0.46043 -0.45005 -0.44909 -0.44049 -0.43403 -0.42205 -0.41805 -0.40987 -0.40393 -0.39841 -0.39520 -0.39369 -0.38729 -0.38397 -0.38170 -0.38008 -0.37463 -0.36716 -0.35765 -0.35568 -0.34901 -0.34719 -0.34391 -0.33932 -0.33313 -0.32298 -0.31830 -0.31516 -0.31207 -0.30191 -0.30024 -0.29551 -0.29358 -0.28414 -0.26459 -0.26295 -0.24458 -0.23572 -0.23442 -0.22707 -0.21054 -0.19429 -0.19415 -0.18247 -0.07818 -0.06287 -0.04635 -0.04115 -0.02317 -0.01041 -0.00617 0.00881 0.01321 0.02561 0.05764 0.06679 0.08069 0.08292 0.08608 0.09597 0.09914 0.10452 0.10805 0.10886 0.11040 0.11605 0.12173 0.12712 0.12901 0.13077 0.13232 0.14238 0.14591 0.14814 0.15206 0.15974 0.16327 0.16574 0.16985 0.17195 0.17518 0.18079 0.18499 0.19181 0.19451 0.20277 0.20450 0.20973 0.21619 0.21908 0.22258 0.22838 0.23355 0.23985 0.24042 0.24553 0.25361 0.26212 0.26648 0.26745 0.27957 0.28057 0.28330 0.28849 0.29273 0.29473 0.29955 0.30468 0.30527 0.31232 0.31618 0.31858 0.32308 0.32550 0.33099 0.33553 0.33676 0.34369 0.34690 0.34983 0.35060 0.35432 0.35983 0.36522 0.36772 0.37021 0.37354 0.37975 0.38452 0.38800 0.39083 0.39103 0.39578 0.40303 0.40402 0.40685 0.40964 0.41210 0.41276 0.41959 0.42398 0.42510 0.43396 0.43856 0.44336 0.44605 0.45554 0.45953 0.46106 0.47830 0.48203 0.48451 0.49731 0.50423 0.51232 0.51926 0.52358 0.52886 0.53593 0.54980 0.55839 0.56895 0.57093 0.58247 0.58782 0.60074 0.60841 0.61434 0.61584 0.62684 0.63159 0.64257 0.64380 0.65518 0.66525 0.67823 0.67928 0.69383 0.69794 0.71052 0.71769 0.72676 0.73412 0.75359 0.76317 0.78476 0.79840 0.80588 0.81845 0.82758 0.83261 0.85361 0.86255 0.86646 0.87869 0.88395 0.89921 0.91340 0.92357 0.93030 0.94446 0.95306 0.96284 0.96319 0.97343 0.98487 0.99271 1.00010 1.02823 1.04284 1.04746 1.05856 1.07255 1.08199 1.09249 1.10094 1.10407 1.11748 1.12429 1.13041 1.13889 1.15605 1.16407 1.16682 1.17060 1.19310 1.20222 1.21026 1.22525 1.23765 1.24188 1.26585 1.27882 1.28621 1.29719 1.33572 1.34721 1.36402 1.37839 1.40251 1.43701 1.45988 1.48141 1.52403 1.58499 1.61818 5.87933 5.91027 5.91483 8.80988 22.27317 22.38577 22.39562 22.46347 22.52508 22.54175 22.56081 22.56820 22.57329 22.58449 22.60600 22.61245 22.62231 22.64150 22.65195 22.66015 22.68606 22.69746 22.70713 22.71431 22.75785 22.77212 22.77753 22.81276 22.85113 31.55489 31.56935 41.46223 217.71121 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 Cl O 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 H H H H H H H H H H H H H H H H H H H H H -0.063112 -0.288498 -0.238721 -0.026821 -0.020656 -0.478965 0.025172 -0.360682 0.222518 0.197391 0.202906 0.158671 0.242502 0.199311 -0.640422 -0.574611 -0.361364 -0.112646 -0.868831 -0.503295 -0.391118 -0.240068 -0.253699 0.364125 -0.379791 -0.387674 -0.219505 -0.226598 -0.113679 0.259237 0.255901 0.251151 0.217453 0.229616 0.277969 0.220763 0.230812 0.278257 0.234082 0.256621 0.238893 0.231489 0.215404 0.237959 0.224726 0.224736 0.274067 0.269325 0.254192 0.255509 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 Cl O 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 -0.063112 -0.288498 -0.238721 -0.026821 0.238581 0.028088 0.025172 0.086387 0.222518 0.197391 0.202906 0.158671 0.242502 0.199311 -0.362454 -0.123036 -0.083107 -0.112646 -0.139234 -0.056403 -0.153159 -0.015342 -0.028962 0.364125 -0.105724 -0.118349 0.034687 0.028911 -0.113679 0.00000 -2.48240366e+00 1.43916476e+00 -1.41723225e-01 4.40472387e+02 8.84575097e+00 3.66665336e+02 -8.71084922e+00 -5.38537298e+00 1.63264110e+02 -1.8927 -0.0014 -0.0008 0.0010 2.2921 5.1421 19.1706 30.5836 48.7322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1536 30.5694 48.7233 54.1937 63.5742 71.4809 74.1253 99.1101 110.3444 136.3338 141.8502 166.2713 193.6086 196.6470 211.4311 236.0812 244.0246 263.5603 275.6514 286.5460 316.2259 323.9773 347.0895 350.3775 355.8623 378.5488 412.4989 425.6961 432.7944 444.8418 457.1605 477.3657 510.3651 520.9374 548.6808 550.6488 573.0939 589.2806 595.9271 625.9602 628.9329 659.4468 687.7438 700.9912 705.7082 711.0460 728.8914 736.0205 756.5329 763.8435 780.9074 808.0128 811.8351 830.9441 840.3452 851.8316 867.7627 875.0294 888.2772 900.4705 919.7444 941.4646 945.1956 961.8743 969.1980 974.3483 979.4717 998.0121 1006.4342 1021.7415 1029.3455 1035.0522 1038.4273 1048.8334 1063.2452 1072.1082 1086.2142 1090.7719 1107.8515 1114.9853 1135.3799 1136.8267 1154.5950 1166.0287 1179.8296 1182.1726 1204.4787 1221.8716 1232.5296 1236.6956 1259.8432 1283.1764 1292.4572 1298.6697 1308.3694 1314.3130 1337.3264 1342.3729 1359.8328 1364.9308 1385.5643 1392.2488 1394.6148 1397.8643 1408.8319 1428.0589 1443.4677 1447.3386 1454.8077 1463.1562 1467.8568 1476.3674 1481.6910 1482.8314 1490.3780 1502.3207 1540.0619 1570.4521 1583.9151 1590.9232 1596.0177 1607.8236 1632.4432 2945.0924 2960.3095 2970.8880 3002.1122 3050.6895 3055.2880 3061.2815 3064.8260 3090.9326 3097.7312 3106.4198 3128.1291 3138.2572 3146.2047 3153.1157 3154.2866 3156.6506 3165.6691 3170.3800 3172.0617 3176.1680 6.6125 8.5839 4.9582 4.3795 5.0929 3.7386 4.6700 4.2912 5.7789 3.3538 4.7868 5.4324 1.5285 3.7075 3.3000 3.9821 4.7083 3.9732 3.6804 4.2178 4.8459 3.3877 2.7452 4.7078 4.0967 4.4224 2.9768 4.5638 2.3467 3.6286 4.7122 4.3161 3.9507 5.2376 3.3943 4.2750 4.0833 5.1489 4.9138 6.3074 5.4868 4.8324 5.7190 4.7398 4.8497 4.6801 4.1542 3.7255 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