Gaussian 09 GINC-KIMIK2032 CBGUSER 000181001 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 425.73549999999966 0 1 AuxInfo=1/0/N:26,22,32,30,31,24,21,28,29,25,12,13,14,15,20,9,19,18,10,17,27,23,16,8,11,7,1,6,3,4,5,2/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,25.3,28.1,29.1/rA:54ClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s3s7;s10;s10;s12;s13;s2;s4s14s15;s16;s6s16;s18;s18;s4;s5s20;s21;s23s24;s22;s5;s27;s27;s28;s29;s30s31;s8;s9;s9;s12;s13;s14;s15;s16;s20;s21;s22;s22;s24;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27538.inp" -scrdir="/scratch/" chk=000181001.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181001 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 35 16 16 16 16 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 1 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 1 2 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 18 18 20 20 21 21 22 22 22 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 8 11 16 11 17 22 23 27 19 8 9 10 11 9 33 34 35 12 13 14 36 15 37 17 38 17 39 18 19 40 20 21 23 41 24 42 26 43 44 25 25 45 46 47 48 49 28 29 30 50 31 51 32 52 32 53 54 1.7429 1.3866 1.463 1.2045 1.3686 1.4675 1.3968 1.3945 1.1535 1.5335 1.5276 1.4869 1.5061 1.5064 1.0976 1.0936 1.0906 1.4008 1.4092 1.3963 1.0918 1.3874 1.092 1.4025 1.0849 1.4137 1.0878 1.5144 1.4675 1.1275 1.3966 1.4031 1.4014 1.0922 1.3987 1.0888 1.5154 1.1053 1.1028 1.3993 1.3976 1.091 1.0884 1.0989 1.0992 1.0959 1.3988 1.404 1.398 1.088 1.3946 1.0878 1.3987 1.0906 1.4012 1.0903 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 23 8 8 9 9 10 1 1 1 7 9 7 7 8 8 34 7 7 12 2 2 3 10 10 14 10 10 15 12 12 17 13 13 17 2 2 2 18 18 19 4 4 14 16 16 20 18 18 23 18 18 24 4 4 4 26 26 43 5 5 20 21 21 25 23 23 24 22 22 22 47 47 48 5 5 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 2 4 5 7 7 7 7 7 8 8 8 8 8 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 22 27 10 11 10 11 11 7 9 33 33 33 34 35 34 35 35 12 13 13 3 7 7 14 36 36 15 37 37 17 38 38 17 39 39 18 19 40 19 40 40 14 15 15 20 21 21 23 41 41 24 42 42 26 43 44 43 44 44 20 25 25 25 45 45 24 46 46 47 48 49 48 49 49 28 29 29 30 50 50 31 51 51 32 52 52 32 53 53 31 54 54 117.7236 118.3741 119.3828 121.8373 116.382 121.2916 118.2111 111.2405 116.9228 117.3273 111.5717 120.2797 121.7516 118.341 120.1378 119.7357 120.1807 110.1497 119.833 120.0699 120.081 121.5508 108.4853 129.9632 120.6721 119.708 119.6179 120.2183 119.8558 119.9256 118.5081 119.7648 121.7254 118.9242 121.7608 119.315 107.2942 105.1256 109.0824 112.0443 112.1353 110.8147 125.4865 112.9214 121.5921 119.9761 119.3077 120.7101 118.021 121.4108 120.5649 119.8343 120.4815 119.6841 102.9899 108.2899 108.3098 112.8342 112.9229 110.9986 114.2152 122.9819 122.5995 120.7758 119.6851 119.5391 118.058 120.8003 121.1381 111.214 111.2869 111.2465 106.6439 108.0557 108.2038 123.8463 113.3557 122.641 117.9938 121.1661 120.8337 118.0599 119.9893 121.9504 120.5948 119.4121 119.9926 120.5112 119.5978 119.89 120.1985 119.9539 119.8471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 6 6 19 19 16 16 34 34 -1 -2 179.953 estimate D2E/DX2|estimate D2E/DX2 180.3307 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 16 16 11 11 11 22 22 17 17 17 27 27 23 23 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 33 33 7 7 13 13 7 7 12 12 10 10 36 36 10 10 37 37 12 12 38 38 13 13 39 39 2 2 19 19 40 40 16 16 21 21 16 16 20 20 18 18 41 41 18 18 42 42 4 4 4 43 43 43 44 44 44 5 5 20 20 21 21 45 45 5 5 29 29 5 5 28 28 27 27 50 50 27 27 51 51 28 28 52 52 29 29 53 53 2 2 2 2 2 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 11 11 16 16 16 17 17 22 22 22 23 23 27 27 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 3 7 18 19 40 14 15 26 43 44 20 25 28 29 1 33 1 33 34 35 34 35 12 13 12 13 12 13 2 3 2 3 2 3 34 35 34 35 14 36 14 36 15 37 15 37 17 38 17 38 17 39 17 39 4 15 4 15 4 14 4 14 20 21 20 21 20 21 23 41 23 41 24 42 24 42 5 25 5 25 25 45 25 45 47 48 49 47 48 49 47 48 49 24 46 24 46 23 46 23 46 30 50 30 50 31 51 31 51 32 52 32 52 32 53 32 53 31 54 31 54 30 54 30 54 6.2051 -173.5078 115.1517 -125.4183 -6.5361 2.1272 -177.9009 179.6773 59.9618 -60.4964 -140.5994 44.4655 29.314 -155.1424 -2.2164 138.4989 -143.8453 -3.13 0.6747 -139.2947 144.4942 4.5248 126.428 -55.0321 55.8728 -125.5872 -90.2012 88.3388 -141.8015 38.5176 -74.5768 105.7424 72.6561 -107.0248 0.8594 143.1498 -142.894 -0.6036 177.8396 -1.6475 -0.7002 179.8127 -178.1817 1.6352 0.3546 -179.8285 0.4455 -179.0975 179.933 0.3901 0.2261 -179.8237 -179.5906 0.3595 -179.8829 0.1475 -0.3494 179.681 179.544 -0.4828 -0.4073 179.5658 24.8332 -154.2765 -90.0595 90.8308 144.5889 -34.5208 -178.7957 0.5536 0.3013 179.6506 179.0642 -0.9544 -0.0388 179.9426 -175.2176 -0.2608 5.4273 -179.6158 -0.2818 179.6747 179.7366 -0.3068 -61.322 57.427 178.1716 55.2028 173.9518 -65.3036 -177.9118 -59.1628 61.5817 174.4685 -4.8542 -0.0472 -179.3699 0.3208 179.6411 -179.6358 -0.3155 175.4845 -3.5929 0.344 -178.7334 -175.7831 4.4494 -0.1783 -179.9459 -0.2457 -179.9678 178.835 -0.8872 -0.0886 -179.7323 179.6742 0.0305 -0.0078 179.7568 179.7127 -0.5227 0.18 -179.5849 179.8226 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 324 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 54 54 54 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= 28920 NPrTT= 147890 LenC2= 24041 LenP2D= 72568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 5.97D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00243 0.00401 0.00529 0.00533 0.00797 0.01067 0.01590 0.01692 0.01913 0.01960 0.01991 0.02061 0.02066 0.02078 0.02083 0.02088 0.02091 0.02097 0.02106 0.02110 0.02118 0.02119 0.02123 0.02127 0.02131 0.02140 0.02147 0.02170 0.02171 0.02209 0.02298 0.02352 0.02448 0.02537 0.03026 0.03229 0.03389 0.03629 0.04115 0.04400 0.04705 0.05599 0.05670 0.05785 0.05847 0.06055 0.06384 0.06540 0.07499 0.09211 0.09671 0.10334 0.11056 0.11168 0.13531 0.13624 0.14636 0.15108 0.15763 0.15930 0.15965 0.15979 0.15988 0.16003 0.16007 0.16008 0.16018 0.16025 0.16035 0.16049 0.16144 0.16273 0.16346 0.17144 0.19320 0.20319 0.20877 0.21900 0.22008 0.22110 0.22133 0.22471 0.22864 0.23061 0.23274 0.23526 0.23856 0.24101 0.24467 0.24583 0.25200 0.25627 0.25908 0.26473 0.27018 0.27731 0.28317 0.28779 0.30029 0.30892 0.31058 0.31274 0.32487 0.33120 0.33369 0.33609 0.33801 0.33896 0.33988 0.34152 0.34420 0.34472 0.34614 0.34652 0.34703 0.34730 0.34754 0.34793 0.34916 0.35002 0.35043 0.35069 0.35079 0.35122 0.35419 0.35774 0.35943 0.36029 0.38239 0.38342 0.40941 0.41371 0.41912 0.42148 0.42571 0.43202 0.44355 0.44582 0.44775 0.45318 0.45563 0.45671 0.45831 0.46065 0.46390 0.46584 0.47002 0.47248 0.48640 0.50654 0.52590 0.61952 0.96651 1.31635 1.87975 RFO step: Lambda=-4.47470438D-07. 1 2 3 0.00154076 0.00000247 0.00000000 0.00000031 0.00000006 0.00000006 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 R57 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 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2.05618 2.04746 2.02923 2.11898 2.09170 2.07103 2.15295 1.94876 2.18134 2.11720 2.08631 2.07955 2.10960 2.08816 2.08542 2.08121 2.08517 2.11672 2.09170 2.11990 2.07155 1.89699 1.84102 1.87443 1.99630 1.93197 1.91707 2.17579 2.01192 2.09544 2.09765 2.07795 2.10663 2.07818 2.10010 2.10490 2.08446 2.09562 2.10308 1.86471 1.90886 1.90555 1.94355 1.94350 1.89708 2.15871 2.01428 2.10807 2.10283 2.09359 2.08674 2.08585 2.07312 2.12421 1.93278 1.93219 1.92093 1.89095 1.89174 1.89419 2.14746 2.01481 2.11730 2.07597 2.11134 2.09585 2.07947 2.07855 2.12515 2.10200 2.08284 2.09834 2.10083 2.08469 2.09766 2.09075 2.09603 2.09640 3.15334 3.15952 0.06967 -3.08875 1.82051 -2.31445 -0.27033 -0.01947 3.13087 -3.13919 1.03832 -1.03542 -0.52555 2.68581 -0.64684 2.58505 0.03642 2.46814 -2.53421 -0.10249 0.02743 -2.47699 2.60255 0.09813 2.03119 -1.16971 0.83653 -2.36437 -1.71431 1.36798 2.76182 -0.39693 -2.42305 0.70139 0.16642 -2.99233 -0.08793 2.47186 -2.58647 -0.02668 3.07164 -0.05224 -0.01133 -3.13521 -3.07380 0.07242 0.01011 -3.12686 -0.00235 -3.13000 3.12160 -0.00605 0.00477 -3.12904 -3.14144 0.00794 -3.11501 0.01744 0.01238 -3.13835 3.11459 -0.01869 -0.03458 3.11533 1.28048 -1.81447 -0.77135 2.41689 -2.94806 0.24018 -3.07619 0.06398 0.01798 -3.12504 3.09866 -0.03487 0.00396 -3.12956 -3.09609 -0.02785 0.04693 3.11517 -0.01649 3.13239 3.11699 -0.01731 -1.05624 1.04150 3.13556 1.02714 3.12488 -1.06424 -3.13557 -1.03783 1.05623 3.08965 -0.05020 0.01563 -3.12423 0.00684 -3.13655 3.14117 -0.00222 -3.05664 0.07879 -0.01050 3.12492 3.05810 -0.07889 0.00510 -3.13188 0.00827 -3.13734 -3.12721 0.01037 0.00260 -3.14121 3.13946 -0.00435 -0.00080 3.13719 -3.13834 -0.00034 -0.00473 3.14047 3.13910 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000032 0.006592 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.820601e-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 R57 1 2 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 18 18 20 20 21 21 22 22 22 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 8 11 16 11 17 22 23 27 19 8 9 10 11 9 33 34 35 12 13 14 36 15 37 17 38 17 39 18 19 40 20 21 23 41 24 42 26 43 44 25 25 45 46 47 48 49 28 29 30 50 31 51 32 52 32 53 54 1.8361 1.3991 1.5177 1.2567 1.404 1.4786 1.4093 1.4246 1.192 1.5545 1.5652 1.5043 1.5062 1.5037 1.0916 1.0933 1.0939 1.4114 1.4201 1.4129 1.0963 1.4039 1.0955 1.4167 1.0936 1.4186 1.0948 1.519 1.4726 1.1073 1.4152 1.4152 1.4117 1.0947 1.4136 1.0954 1.526 1.1092 1.1092 1.4156 1.4093 1.0948 1.094 1.1039 1.1032 1.1051 1.4139 1.4113 1.4137 1.0944 1.4119 1.094 1.4146 1.0959 1.415 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 11 17 23 8 8 9 9 10 1 1 1 7 9 7 7 8 8 34 7 7 12 2 2 3 10 10 14 10 10 15 12 12 17 13 13 17 2 2 2 18 18 19 4 4 14 16 16 20 18 18 23 18 18 24 4 4 4 26 26 43 5 5 20 21 21 25 23 23 24 22 22 22 47 47 48 5 5 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 2 4 5 7 7 7 7 7 8 8 8 8 8 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 22 27 10 11 10 11 11 7 9 33 33 33 34 35 34 35 35 12 13 13 3 7 7 14 36 36 15 37 37 17 38 38 17 39 39 18 19 40 19 40 40 14 15 15 20 21 21 23 41 41 24 42 42 26 43 44 43 44 44 20 25 25 25 45 45 24 46 46 47 48 49 48 49 49 28 29 29 30 50 50 31 51 51 32 52 52 32 53 53 31 54 54 115.7765 117.9116 122.0358 121.8434 111.7784 120.2602 113.4557 117.9065 119.8344 119.9161 110.9445 117.2164 119.5543 115.2226 117.9501 117.8086 117.3151 116.2696 121.4114 119.8445 118.6603 123.3696 111.6453 124.9777 121.307 119.53 119.1551 120.872 119.6493 119.4782 119.244 119.4808 121.2703 119.8452 121.4599 118.6934 108.681 105.4765 107.3965 114.3847 110.6973 109.8458 124.6582 115.2794 120.0605 120.2003 119.0385 120.7065 119.0705 120.3256 120.6038 119.4303 120.069 120.4992 106.8374 109.3823 109.1736 111.3517 111.36 108.6911 123.6883 115.4157 120.776 120.477 119.9644 119.5573 119.5202 118.7718 121.7079 110.733 110.7053 110.0618 108.3518 108.3883 108.5288 123.045 115.4393 121.3116 118.9408 120.9786 120.0798 119.1493 119.0855 121.7647 120.44 119.3394 120.2203 120.3652 119.4461 120.1885 119.7903 120.0906 120.1186 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 6 19 16 34 -1 180.6728 -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 16 16 11 11 11 22 22 17 17 17 27 27 23 23 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 33 33 7 7 13 13 7 7 12 12 10 10 36 36 10 10 37 37 12 12 38 38 13 13 39 39 2 2 19 19 40 40 16 16 21 21 16 16 20 20 18 18 41 41 18 18 42 42 4 4 4 43 43 43 44 44 44 5 5 20 20 21 21 45 45 5 5 29 29 5 5 28 28 27 27 50 50 27 27 51 51 28 28 52 52 29 29 53 2 2 2 2 2 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 11 11 16 16 16 17 17 22 22 22 23 23 27 27 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 3 7 18 19 40 14 15 26 43 44 20 25 28 29 1 33 1 33 34 35 34 35 12 13 12 13 12 13 2 3 2 3 2 3 34 35 34 35 14 36 14 36 15 37 15 37 17 38 17 38 17 39 17 39 4 15 4 15 4 14 4 14 20 21 20 21 20 21 23 41 23 41 24 42 24 42 5 25 5 25 25 45 25 45 47 48 49 47 48 49 47 48 49 24 46 24 46 23 46 23 46 30 50 30 50 31 51 31 51 32 52 32 52 32 53 32 53 31 54 31 54 30 54 30 3.8994 -177.0508 104.4123 -132.506 -15.3832 -1.1672 179.3424 -179.8339 59.521 -59.2952 -30.0958 153.8673 -37.0062 148.1297 2.0863 141.4034 -145.206 -5.889 1.5695 -141.9228 149.1142 5.6219 116.3176 -67.0558 47.8655 -135.5079 -98.2805 78.3461 158.2011 -22.7673 -138.8692 40.1623 9.4951 -171.4734 -5.0248 141.652 -148.1899 -1.5131 176.0152 -2.9516 -0.6503 -179.6171 -176.1418 4.1335 0.5773 -179.1474 -0.1292 -179.3292 178.8413 -0.3586 0.2741 -179.2814 -180.0008 0.4437 -178.4746 0.993 0.7106 -179.8219 178.4479 -1.0678 -1.9843 178.5 73.3221 -104.0098 -44.2288 138.4393 -168.9594 13.7087 -176.2588 3.663 1.028 -179.0502 177.5261 -2.0187 0.2081 -179.3367 -177.4038 -1.5704 2.6746 178.5081 -0.9278 179.4869 178.615 -0.9703 -60.5222 59.6746 179.6548 58.8572 179.054 -60.9658 -179.653 -59.4563 60.524 177.0307 -2.8614 0.8685 -179.0235 0.3969 -179.7143 179.9839 -0.1274 -175.1642 4.5167 -0.5936 179.0872 175.2437 -4.4867 0.2825 -179.4479 0.4671 -179.7414 -179.2167 0.5749 0.1594 -179.9832 179.8823 -0.2603 -0.0381 179.739 -179.8278 -0.0507 -0.28 179.943 179.8637 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 425.73549999999966 AuxInfo=1/0/N:26,22,32,30,31,24,21,28,29,25,12,13,14,15,20,9,19,18,10,17,27,23,16,8,11,7,1,6,3,4,5,2/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,25.3,28.1,29.1/rA:54ClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s3s7;s10;s10;s12;s13;s2;s4s14s15;s16;s6s16;s18;s18;s4;s5s20;s21;s23s24;s22;s5;s27;s27;s28;s29;s30s31;s8;s9;s9;s12;s13;s14;s15;s16;s20;s21;s22;s22;s24;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1644201 0.1042551 0.0704965 -14.02422 -10.04993 -10.01704 -9.98011 -9.97851 -9.97007 -9.96250 -9.95501 -9.95108 -9.94973 -9.94043 -9.92575 -9.92539 -9.92327 -9.92142 -9.92076 -9.91994 -9.91870 -9.91853 -9.91615 -9.91455 -9.91363 -9.90843 -9.90566 -9.90401 -9.89928 -9.88798 -9.18106 -7.00668 -6.99263 -6.99255 -1.05482 -1.00999 -0.97927 -0.97493 -0.86577 -0.85468 -0.81355 -0.79701 -0.78734 -0.76561 -0.74774 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0.28091 -0.99094 -0.93261 1.08627 0.12975 0.24852 1.53996 1.03000 -2.29822 -0.52329 -0.72037 -0.94320 -1.09826 -0.07230 -0.54148 -0.36956 -0.26828 0.39824 0.56212 -0.01976 1.20711 -0.62234 0.08669 -0.43088 -0.45454 0.25039 0.13420 0.01905 0.14847 0.30674 0.21558 0.27141 -0.06515 -0.09739 0.31927 -0.34057 0.07878 -0.05774 -0.02981 -0.23048 -0.17945 0.08677 -0.67609 0.69624 0.16451 0.65173 -0.26251 0.17814 -0.36488 0.29398 0.36479 -0.16516 0.00300 0.83792 -0.16711 0.10808 -0.03122 0.16670 -0.31846 0.51582 0.28972 0.07677 -0.14935 -0.39627 -0.88557 0.76086 1.49486 -1.07956 -0.81269 0.99482 -0.94333 -0.97079 0.46390 0.61358 0.17914 0.53441 0.19001 -2.25935 1.67793 -0.43310 -0.74445 -1.66011 0.93995 0.01397 -0.77278 -0.47348 -0.48768 0.18256 -0.89969 -2.17532 0.72892 0.02976 0.06440 -0.29199 0.01677 -0.00279 -0.00183 0.00678 -0.00099 -0.06907 0.02916 -0.03951 0.00426 0.02624 -0.03698 0.14609 -0.00949 0.01284 -0.00667 -0.00069 -0.00153 -0.00787 -0.00325 -0.00071 -0.02038 -0.02037 0.02320 0.00855 -0.00207 0.00178 -0.00191 0.00068 -0.04328 -0.00075 -0.00659 0.00036 0.00249 0.00018 -0.01606 -0.00185 -0.00029 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 1 5.0584 0.2433 -0.9280 5.1486 -182.4131 -206.2749 -188.1686 -3.5123 4.5804 16.1811 9.8724 -13.9894 4.1169 -3.5123 4.5804 16.1811 206.3542 -126.4550 1.1668 101.8158 25.7222 7.7114 63.2827 -20.9238 -69.8905 -32.9624 -11109.6956 -7489.5771 -1179.4147 233.5497 61.7938 178.7597 221.0180 -46.3552 -15.9938 -3472.5971 -2127.9343 -1368.1950 135.8131 172.8541 0.1217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.73549999999966 AuxInfo=1/0/N:26,22,32,30,31,24,21,28,29,25,12,13,14,15,20,9,19,18,10,17,27,23,16,8,11,7,1,6,3,4,5,2/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,25.3,28.1,29.1/rA:54ClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s3s7;s10;s10;s12;s13;s2;s4s14s15;s16;s6s16;s18;s18;s4;s5s20;s21;s23s24;s22;s5;s27;s27;s28;s29;s30s31;s8;s9;s9;s12;s13;s14;s15;s16;s20;s21;s22;s22;s24;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1312591 0.1088039 0.0722935 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= 348 348 349 349 349 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 28920 NPrTT= 147890 LenC2= 23765 LenP2D= 70895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 6.25D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 349 349 349 349 349 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1817.22933912932 -1817.25309689055 -0.023757761228 -1817.48957504583 -0.236478155284 -1816.89554220009 0.594032845742 -1817.68266557676 -0.787123376672 -1817.71818601676 -0.035520439994 -1817.72436169811 -0.006175681355 -1817.72477397612 -0.000412278002 -1817.72478714593 -0.000013169811 -1817.72509752109 -0.000310375168 -1817.72510618483 -0.000008663741 -1817.72509881333 0.000007371502 -1817.72511492096 -0.000016107626 -1817.72511529133 -0.000000370366 -1817.72511532281 -0.000000031487 -1817.72511532406 -0.000000001250 -1817.72511532409 -0.000000000025 -1817.72511532411 -0.000000000018 -1817.72511532 18 1.811421531735e+03 -1.088952223503e+04 3.944205736339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 939524096 MDV= 939241219 LenX= 939241219 LenY= 939102394 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. 1.99014175e+00 9.57311847e-02 -3.65121537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001862627 0.045863891 -0.004931292 0.005016888 0.002272519 0.018037617 -0.032366748 -0.007457213 -0.062329869 0.011372687 0.004697590 -0.003288161 -0.002900283 -0.000670938 0.004301548 -0.038129608 -0.051006728 0.061490909 -0.009616171 -0.003407179 -0.007137842 -0.006832950 -0.028559168 -0.002328692 -0.003897066 -0.008273223 0.017611102 -0.002692239 0.001556861 0.004161991 0.017464829 0.016100019 0.046610149 -0.002678541 -0.002707093 0.003977938 -0.005892268 -0.001571698 -0.007544415 0.003964871 -0.001145263 0.004285643 0.000105669 -0.000789647 0.000854918 -0.003964601 -0.003018277 -0.006404469 -0.004796078 0.004868882 -0.010191257 -0.006546288 -0.002814170 -0.006463357 0.031951413 0.043087709 -0.059424209 0.000093325 -0.000227674 0.002285579 -0.004543536 -0.003256492 -0.003547079 0.000021670 0.002526164 -0.007573872 -0.007514078 0.004575586 0.008292970 0.002759934 -0.007936253 -0.007897512 0.005591836 -0.001418481 -0.000474471 0.008153499 0.001933592 0.001255885 0.000461397 -0.002456427 0.012782826 -0.004518307 -0.000319017 -0.004877322 0.000966958 -0.000047954 0.000014186 0.002762822 0.002613059 -0.010317002 0.009597860 0.001196483 0.008004976 0.010798915 0.003849096 -0.002964934 0.003653820 -0.003121422 0.003391825 0.003124918 0.004505522 -0.003601065 -0.004390002 -0.003795268 -0.003855986 -0.001805283 -0.000754158 0.002203761 -0.001178499 -0.000018246 -0.001073426 0.004255217 -0.001106297 0.003701089 0.002572818 0.001965043 -0.002188098 0.005729583 -0.000980036 0.009942918 0.002055696 -0.001086778 -0.001209500 -0.003678982 -0.001619201 -0.002546577 0.002593472 0.000570433 0.003523030 0.002326802 -0.000315673 0.004791896 0.000911613 -0.001897648 -0.001856255 0.003530035 -0.000967817 -0.000192401 -0.000700358 -0.003550891 -0.001641893 -0.002299260 0.003129220 0.001952339 0.004776817 -0.001275316 0.003718869 -0.002943998 0.000076385 -0.002212648 -0.002151924 -0.001416486 0.002890145 0.000342793 0.001179751 -0.003055692 0.002820951 0.000362581 0.002356995 0.004395333 0.002057748 -0.001311808 0.062329869 0.013207728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1817.75698598982 -1817.75710515535 -0.000119165534 -1817.75710582400 -0.000000668644 -1817.75762360466 -0.000517780667 -1817.75763425421 -0.000010649545 -1817.75762928251 0.000004971703 -1817.75763524986 -0.000005967349 -1817.75763547694 -0.000000227081 -1817.75763548122 -0.000000004287 -1817.75763548222 -0.000000000999 -1817.75763548232 -0.000000000102 -1817.75763548224 0.000000000082 -1817.75763548 12 1.809754901747e+03 -1.072058960233e+04 3.860865522950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 939524096 MDV= 939241219 LenX= 939241219 LenY= 939102394 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704598 -18.831029 -18.810207 -18.798681 -18.782958 -14.032692 -10.052384 -10.017498 -9.983938 -9.981678 -9.972586 -9.972098 -9.964275 -9.963207 -9.963038 -9.944578 -9.937271 -9.926312 -9.925129 -9.923628 -9.923610 -9.922985 -9.916600 -9.914188 -9.914156 -9.913310 -9.911480 -9.910555 -9.909830 -9.909716 -9.907816 -9.901297 -9.183407 -7.009443 -6.995296 -6.995135 -1.030654 -0.991010 -0.973366 -0.954684 -0.852661 -0.844626 -0.804888 -0.784325 -0.780491 -0.757044 -0.744517 -0.715705 -0.703463 -0.688799 -0.685152 -0.682067 -0.674543 -0.664851 -0.618984 -0.590438 -0.589405 -0.571420 -0.563001 -0.554497 -0.553330 -0.542522 -0.537644 -0.518915 -0.504188 -0.503476 -0.492458 -0.485565 -0.465504 -0.457111 -0.445530 -0.437785 -0.436606 -0.431921 -0.428844 -0.424529 -0.417814 -0.409151 -0.404785 -0.399298 -0.398032 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1.033387 1.050185 1.052543 1.066813 1.067887 1.070921 1.080558 1.087336 1.095049 1.100623 1.109338 1.122550 1.133584 1.150096 1.164437 1.177077 1.193044 1.206514 1.218715 1.239565 1.246770 1.254102 1.271250 1.273159 1.291298 1.315388 1.326056 1.346938 1.373126 1.390807 1.413866 1.473295 1.498464 1.526467 1.675632 1.782635 1.807465 1.813653 5.899952 5.905977 5.930903 8.723466 22.268810 22.288612 22.311685 22.440763 22.492081 22.492919 22.497245 22.520821 22.524440 22.558896 22.562962 22.570225 22.577522 22.593891 22.615953 22.622291 22.636599 22.645000 22.646439 22.670576 22.676573 22.692635 22.727971 22.764026 22.775857 22.786433 31.469626 41.491421 41.549183 41.567488 41.571545 217.610002 137.017003 29.114907 29.115343 29.116030 29.116878 22.047851 15.955862 15.957847 15.956571 15.957678 15.956979 15.956848 15.959546 15.947816 15.955105 15.954650 15.955773 15.955594 15.952664 15.954239 15.954576 15.954370 15.954193 15.953852 15.954635 15.956154 15.954127 15.954612 15.954095 15.955487 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3.016354 2.399370 2.527753 2.168292 2.281492 1.934279 2.321065 2.096368 2.398990 2.222081 2.166096 2.095958 2.848545 2.362769 2.491388 2.382147 2.625940 2.765351 2.476582 2.602124 2.483323 2.754891 2.600085 3.023328 3.256865 2.646098 2.804979 2.901297 2.939972 2.798873 2.880152 2.862823 2.917504 2.921367 2.855916 2.845995 2.829699 2.950903 3.027914 3.055395 2.919951 2.863139 3.058454 2.929306 2.912149 3.022097 2.937813 2.907184 3.043493 2.980401 2.724918 2.603387 3.026731 3.045905 3.038695 2.811739 2.638354 2.944509 2.909468 2.659050 2.687845 2.968130 2.780699 2.723261 2.815131 2.906765 2.750399 2.916773 2.960165 2.891394 2.695564 3.070332 3.714899 2.811937 3.100883 3.023159 2.864863 2.919542 3.003780 2.925619 3.070756 5.025853 5.369493 5.477657 5.463551 16.524394 16.572190 16.512696 34.808476 57.410229 57.408880 57.407733 57.406449 57.415394 57.404372 57.405757 57.406075 57.406529 57.406331 57.405277 57.404919 57.408113 57.382386 57.392946 57.384139 57.395947 57.396206 57.395115 57.395871 57.392234 57.400281 57.399889 57.383640 57.382368 57.384355 80.060628 105.849204 105.838831 105.840781 105.839940 561.812929 1.809754901747D+03 PT71772S 2017-09-20T04:20:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S 0.74381 1.22405 0.97399 1.01098 1.08725 0.92147 1.80233 1.78353 1.80301 0.22700 0.22841 0.22719 0.92180 0.68485 0.92798 0.92578 0.52145 0.95375 1.13237 0.85924 0.94647 0.91834 1.24964 0.97810 1.20680 0.44242 0.16586 0.38550 1.13245 0.85920 0.97530 0.83334 1.04824 1.28625 1.07770 0.33223 0.40790 0.23012 1.13230 0.85934 0.94370 0.90082 0.99610 1.26096 1.19142 0.16393 0.43732 0.36732 1.13223 0.85940 0.93772 0.91007 1.05535 1.23420 1.17913 0.20820 0.41644 0.36930 1.16038 0.82962 0.95147 0.72662 0.88148 0.90449 0.95299 0.19157 0.18379 0.17462 1.17413 0.81393 0.72591 0.51496 0.88831 0.86203 0.91612 -0.07953 0.07152 0.03935 1.17424 0.81416 0.72748 0.74018 0.93526 0.76588 0.94165 0.23034 0.02532 0.18308 1.17422 0.81426 0.73456 0.62113 0.90511 0.92727 0.85635 0.16900 0.22222 0.08856 1.17427 0.81388 0.74674 0.42234 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0.51762 0.27396 0.51698 0.24697 0.51438 0.20717 0.51119 0.25482 0.51022 0.25731 0.51184 0.28193 0.51410 0.20545 0.51378 0.21686 0.51743 0.24473 0.51808 0.24513 0.51861 0.24501 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 53 54 Cl O O O O 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 H H H H H H H H H H H H H H H H H H H H H H 0.031370 -0.284738 -0.182728 -0.253202 -0.302030 0.042962 0.073262 -0.537596 -0.512675 0.476129 0.192176 -0.423678 -0.378302 -0.368357 -0.399576 -0.173642 0.342780 0.458138 -0.173939 -0.467299 -0.441206 -0.253908 0.338172 -0.193684 -0.389782 -0.697903 0.360329 -0.375950 -0.414067 -0.209518 -0.201509 -0.255577 0.310487 0.265914 0.258742 0.253080 0.259542 0.258876 0.257141 0.284393 0.285185 0.248084 0.237678 0.208416 0.236046 0.278455 0.233984 0.232474 0.206233 0.280448 0.269360 0.237834 0.236796 0.236381 0.00000 -14.03269 -10.05238 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0.54957 0.55489 0.56912 0.57856 0.59293 0.59767 0.60192 0.60932 0.61398 0.61582 0.61965 0.62460 0.63102 0.63965 0.64477 0.64516 0.65744 0.65979 0.67703 0.68397 0.69431 0.71482 0.71635 0.72651 0.73753 0.74275 0.74820 0.76116 0.76688 0.78031 0.78431 0.81286 0.81456 0.82785 0.83191 0.84363 0.86479 0.87104 0.88651 0.89273 0.91012 0.91406 0.92078 0.92263 0.93030 0.93275 0.94545 0.95482 0.95803 0.96537 0.96985 0.98256 0.99332 1.00230 1.01490 1.02464 1.03339 1.05018 1.05254 1.06681 1.06789 1.07092 1.08056 1.08734 1.09505 1.10062 1.10934 1.12255 1.13358 1.15010 1.16444 1.17708 1.19304 1.20651 1.21871 1.23956 1.24677 1.25410 1.27125 1.27316 1.29130 1.31539 1.32606 1.34694 1.37313 1.39081 1.41387 1.47330 1.49846 1.52647 1.67563 1.78263 1.80746 1.81365 5.89995 5.90598 5.93090 8.72347 22.26881 22.28861 22.31168 22.44076 22.49208 22.49292 22.49725 22.52082 22.52444 22.55890 22.56296 22.57022 22.57752 22.59389 22.61595 22.62229 22.63660 22.64500 22.64644 22.67058 22.67657 22.69263 22.72797 22.76403 22.77586 22.78643 31.46963 41.49142 41.54918 41.56749 41.57155 217.61000 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 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243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S 0.74384 1.22402 0.97434 1.01122 1.08856 0.92829 1.80181 1.79171 1.79382 0.22737 0.22830 0.22806 0.91112 0.78163 0.80939 0.94218 0.75010 0.78174 1.13250 0.85911 0.95908 0.91504 1.14943 1.01954 1.22036 0.32217 0.24454 0.42770 1.13252 0.85916 0.97405 0.85908 1.09763 1.21125 1.07024 0.29376 0.36269 0.39393 1.13234 0.85934 0.94275 0.91836 1.06217 1.22319 1.14188 0.28026 0.39901 0.32475 1.13226 0.85941 0.93893 0.90899 1.00986 1.17323 1.26777 0.21194 0.37233 0.43594 1.16048 0.82957 0.95767 0.75949 0.85395 0.80766 1.03471 0.21039 0.21250 0.16050 1.17422 0.81390 0.72586 0.57307 0.87507 0.85312 0.90522 -0.06996 0.06677 0.07944 1.17438 0.81411 0.73055 0.75407 0.90866 0.85354 0.81917 0.17744 0.16442 0.06797 1.17426 0.81423 0.73747 0.63089 0.86795 0.93355 0.86902 0.14622 0.24903 0.09719 1.17431 0.81391 0.74646 0.44456 0.86777 0.83672 0.90608 -0.15262 0.08541 -0.23796 1.17465 0.81377 0.80941 0.22975 0.79363 0.90804 0.73560 0.08435 0.02400 0.15045 1.17438 0.81394 0.74911 0.59035 0.91154 0.79957 0.89978 0.14893 0.19106 0.14823 1.17439 0.81395 0.75201 0.56548 0.90233 0.80001 0.90760 0.06290 0.23400 0.17868 1.17430 0.81410 0.74453 0.53751 0.90049 0.83862 0.90189 0.03473 0.25319 0.15812 1.17433 0.81408 0.74794 0.55630 0.92246 0.81592 0.89480 0.11650 0.19637 0.13870 1.17438 0.81391 0.73980 0.68822 0.99731 0.71616 0.86843 0.12038 0.01686 0.06590 1.17447 0.81401 0.77608 0.32101 0.77158 0.82010 0.93606 -0.01093 0.12076 -0.07124 1.17437 0.81395 0.75477 0.38811 0.90703 0.82806 0.85994 -0.30489 0.08494 -0.05766 1.17461 0.81370 0.78401 0.33521 0.80067 0.79245 0.92498 0.20442 0.22514 0.13033 1.17429 0.81393 0.74536 0.59007 0.91661 0.83245 0.89220 0.11054 0.23583 0.20158 1.17437 0.81405 0.74986 0.57705 0.94279 0.80689 0.87003 0.20877 0.19161 0.12263 1.17442 0.81421 0.74760 0.61258 0.90590 0.89296 0.78110 0.08130 0.14036 0.09689 1.17445 0.81399 0.77508 0.30843 0.75095 0.85925 0.92183 -0.02998 0.12616 -0.05166 1.17441 0.81413 0.75629 0.52251 0.91596 0.80427 0.88619 -0.02408 0.20812 0.13549 1.17436 0.81407 0.75139 0.57330 0.92645 0.81464 0.88055 0.07058 0.20765 0.17818 1.17422 0.81432 0.72495 0.69390 0.86133 0.92901 0.92911 0.12452 0.22088 0.21251 1.17447 0.81400 0.77458 0.32453 0.87068 0.84309 0.81280 -0.05149 -0.02794 0.12528 1.17434 0.81406 0.75050 0.53215 0.92577 0.89378 0.81196 0.18584 0.01227 0.24796 1.17436 0.81411 0.75104 0.55160 0.88271 0.94479 0.79783 0.08534 0.17544 0.20849 1.17442 0.81406 0.75678 0.54449 0.88457 0.94663 0.77037 -0.01706 0.14439 0.18894 1.17443 0.81416 0.75743 0.51791 0.90870 0.91063 0.78145 0.15397 -0.04403 0.22194 1.17440 0.81416 0.75300 0.53664 0.89611 0.91787 0.79367 0.09212 0.06188 0.22943 0.50617 0.16565 0.50726 0.21656 0.50806 0.21495 0.51579 0.24810 0.51514 0.24000 0.51624 0.23731 0.51143 0.23679 0.49845 0.21511 0.50893 0.20296 0.51365 0.23373 0.51437 0.27313 0.51460 0.27221 0.51482 0.24992 0.51066 0.22508 0.50870 0.26407 0.50814 0.25707 0.50732 0.28147 0.51250 0.21708 0.51152 0.23108 0.51197 0.22047 0.51563 0.25476 0.51568 0.25920 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 53 54 Cl O O O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.017496 -0.249457 -0.254314 -0.284034 -0.310664 0.013083 0.003299 -0.464305 -0.519830 0.515351 0.276368 -0.426893 -0.391349 -0.357487 -0.377398 -0.201349 0.348099 0.551378 -0.185516 -0.512845 -0.458053 -0.247320 0.351500 -0.193299 -0.391184 -0.684743 0.340000 -0.348628 -0.385705 -0.207595 -0.196590 -0.269274 0.328179 0.276176 0.276982 0.236110 0.244864 0.246449 0.251780 0.286438 0.288111 0.252623 0.212490 0.213199 0.235262 0.264257 0.227231 0.234782 0.211208 0.270418 0.257400 0.267558 0.229613 0.225122 0.00000 3.31855535e-01 8.86089882e-01 -5.11642351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8435 2.2522 -0.1300 2.4085 -179.4356 -182.2058 -199.9648 9.4306 5.3375 25.8991 7.7665 4.9963 -12.7628 9.4306 5.3375 25.8991 51.8825 -3.2380 13.0467 26.8912 7.1541 91.0797 -1.4730 19.2560 40.2004 -16.0261 -9299.6978 -8355.7529 -2455.5074 281.2222 -256.8584 622.9154 82.0333 -365.1766 -45.4454 -2827.8260 -2036.0656 -1722.6927 13.4106 -54.4351 195.7838 0 -1817.7576355 6.064E-9 4.902E-5 5.7741796,3.7146139,-9.4887935,7.0114438,3.9683295,19.2553116 C01 [X(C26H22Cl1N1O4)] 0.3318555 0.8860899 -0.0511642 @ -0.000016450 -0.000011767 -0.000006251 0.000037248 -0.000142341 0.000140461 -0.000053062 -0.000063357 0.000014692 -0.000038174 -0.000032565 -0.000042186 0.000158318 -0.000055801 -0.000039791 -0.000060099 0.000010127 -0.000101350 0.000030192 -0.000066123 0.000039739 -0.000052946 0.000033607 -0.000029755 0.000049602 -0.000006101 -0.000037165 -0.000006026 -0.000018855 -0.000007792 0.000053352 0.000193872 -0.000073024 -0.000000870 -0.000033684 -0.000000537 0.000045181 0.000018005 -0.000016382 0.000029553 -0.000005109 -0.000049086 -0.000043679 -0.000010982 0.000003240 0.000058497 0.000123044 -0.000074795 -0.000020590 0.000010481 0.000062054 -0.000088044 -0.000021266 -0.000039972 0.000086195 -0.000025139 0.000122565 0.000032968 -0.000024212 -0.000005104 0.000038357 -0.000026931 -0.000024871 0.000005993 0.000042446 0.000023153 -0.000312245 0.000010434 -0.000043357 0.000009976 0.000017593 0.000048015 0.000116941 0.000018776 0.000021439 -0.000036639 -0.000009288 0.000013778 0.000039773 0.000084671 0.000098849 0.000024840 0.000013760 0.000032678 -0.000005343 -0.000001598 -0.000028186 -0.000005516 -0.000002622 0.000018961 -0.000035018 0.000015842 -0.000002767 -0.000013652 -0.000017795 -0.000029857 -0.000003534 -0.000002731 -0.000003520 -0.000005626 -0.000013870 0.000002099 -0.000006869 0.000008265 -0.000015974 0.000009821 0.000027985 0.000002328 -0.000011059 -0.000002834 0.000021966 -0.000027741 -0.000005807 0.000009831 0.000000733 0.000003603 -0.000000170 -0.000030581 -0.000007671 0.000008326 0.000007206 0.000000071 -0.000000042 0.000019057 0.000015428 -0.000014932 -0.000007973 -0.000010815 -0.000017133 0.000014801 -0.000003037 0.000004312 -0.000011949 0.000000053 0.000013316 -0.000009027 0.000003340 0.000007580 0.000003081 0.000023463 -0.000012790 0.000005348 -0.000013613 0.000005719 -0.000008910 -0.000003983 0.000000760 0.000021651 -0.000019540 -0.000024008 0.000012280 0.000012044 0.000021080 0.000010790 -0.000017717 -0.000004286 -0.000005143 0.000004459 -0.000006081 -0.000004983 -0.000014212 0.000014223 425.73549999999966 AuxInfo=1/0/N:26,22,32,30,31,24,21,28,29,25,12,13,14,15,20,9,19,18,10,17,27,23,16,8,11,7,1,6,3,4,5,2/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,25.3,28.1,29.1/rA:54ClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s3s7;s10;s10;s12;s13;s2;s4s14s15;s16;s6s16;s18;s18;s4;s5s20;s21;s23s24;s22;s5;s27;s27;s28;s29;s30s31;s8;s9;s9;s12;s13;s14;s15;s16;s20;s21;s22;s22;s24;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000181001 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C26H22ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 425.73549999999966 0 1 AuxInfo=1/0/N:26,22,32,30,31,24,21,28,29,25,12,13,14,15,20,9,19,18,10,17,27,23,16,8,11,7,1,6,3,4,5,2/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,25.3,28.1,29.1/rA:54ClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s3s7;s10;s10;s12;s13;s2;s4s14s15;s16;s6s16;s18;s18;s4;s5s20;s21;s23s24;s22;s5;s27;s27;s28;s29;s30s31;s8;s9;s9;s12;s13;s14;s15;s16;s20;s21;s22;s22;s24;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30336.inp" -scrdir="/scratch/" chk=000181001-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 000181001 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 35 16 16 16 16 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 1 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000063 0.097164 0.023426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.198944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3232.2115239840 372 868 372 117 117 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 54 54 54 1.00e+00 60 F C26H22ClNO4 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 0 0 425.73549999999966 AuxInfo=1/0/N:26,22,32,30,31,24,21,28,29,25,12,13,14,15,20,9,19,18,10,17,27,23,16,8,11,7,1,6,3,4,5,2/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,25.3,28.1,29.1/rA:54ClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7s8;s7;s2s3s7;s10;s10;s12;s13;s2;s4s14s15;s16;s6s16;s18;s18;s4;s5s20;s21;s23s24;s22;s5;s27;s27;s28;s29;s30s31;s8;s9;s9;s12;s13;s14;s15;s16;s20;s21;s22;s22;s24;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1312591 0.1088039 0.0722935 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= 28920 NPrTT= 147890 LenC2= 23765 LenP2D= 70895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 6.25D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 349 349 349 349 349 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1817.28407086093 -1817.23278546415 0.051285396774 -1817.48146967720 -0.248684213046 -1816.96351545057 0.517954226634 -1817.71573481342 -0.752219362856 -1817.74624707806 -0.030512264635 -1817.75656389216 -0.010316814109 -1817.75726405337 -0.000700161208 -1817.75739214171 -0.000128088343 -1817.75739869360 -0.000006551890 -1817.75762193274 -0.000223239138 -1817.75763703482 -0.000015102078 -1817.75763274156 0.000004293265 -1817.75763797514 -0.000005233586 -1817.75763801444 -0.000000039296 -1817.75763801772 -0.000000003280 -1817.75763801835 -0.000000000637 -1817.75763801830 0.000000000053 -1817.75763801832 -0.000000000024 -1817.75763802 19 1.809755222372e+03 -1.072058999954e+04 3.860865615162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 438886 IEndB= 438886 NGot= 939524096 MDV= 939240607 LenX= 939240607 LenY= 939101782 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523180 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.98D-14 1.00D-09 XBig12= 6.20D+02 8.63D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.98D-14 1.00D-09 XBig12= 2.24D+02 2.59D+00. 162 vectors produced by pass 2 Test12= 2.98D-14 1.00D-09 XBig12= 1.19D+00 8.14D-02. 162 vectors produced by pass 3 Test12= 2.98D-14 1.00D-09 XBig12= 8.59D-04 2.25D-03. 123 vectors produced by pass 4 Test12= 2.98D-14 1.00D-09 XBig12= 2.06D-07 2.88D-05. 13 vectors produced by pass 5 Test12= 2.98D-14 1.00D-09 XBig12= 2.24D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 2.98D-14 1.00D-09 XBig12= 5.33D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 787 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.081 47.782 322.632 2.900 27.027 238.844 623.403 113.253 571.788 2.269 81.167 479.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14771.200S 2017-09-20T05:22:58.000+02:00 -100.70459 -18.83102 -18.81019 -18.79870 -18.78296 -14.03269 -10.05238 -10.01750 -9.98393 -9.98168 -9.97257 -9.97211 -9.96427 -9.96320 -9.96304 -9.94456 -9.93728 -9.92631 -9.92512 -9.92362 -9.92361 -9.92298 -9.91661 -9.91419 -9.91417 -9.91330 -9.91147 -9.91054 -9.90984 -9.90970 -9.90781 -9.90130 -9.18340 -7.00944 -6.99529 -6.99513 -1.03065 -0.99100 -0.97338 -0.95468 -0.85266 -0.84463 -0.80490 -0.78434 -0.78049 -0.75705 -0.74452 -0.71570 -0.70346 -0.68880 -0.68515 -0.68206 -0.67454 -0.66485 -0.61899 -0.59044 -0.58941 -0.57142 -0.56301 -0.55451 -0.55332 -0.54252 -0.53764 -0.51892 -0.50419 -0.50348 -0.49246 -0.48557 -0.46551 -0.45711 -0.44553 -0.43779 -0.43661 -0.43192 -0.42885 -0.42453 -0.41781 -0.40915 -0.40478 -0.39930 -0.39803 -0.39492 -0.38563 -0.38114 -0.36523 -0.36484 -0.36314 -0.36006 -0.35780 -0.35550 -0.34955 -0.34599 -0.34038 -0.33638 -0.33338 -0.32762 -0.32480 -0.32211 -0.32065 -0.31755 -0.31210 -0.30697 -0.30122 -0.29926 -0.29644 -0.28658 -0.28305 -0.27957 -0.26169 -0.25685 -0.25377 -0.24488 -0.23711 -0.23408 -0.23122 -0.20097 -0.19952 -0.07957 -0.07402 -0.05650 -0.04549 -0.04251 -0.03969 -0.03658 -0.03162 -0.02598 -0.02097 0.04496 0.05725 0.06134 0.06582 0.06728 0.06908 0.07696 0.08039 0.08436 0.08632 0.09372 0.09564 0.10311 0.10446 0.10819 0.11820 0.12331 0.12516 0.13125 0.13408 0.13688 0.13942 0.14256 0.14388 0.14469 0.15047 0.15457 0.15704 0.16200 0.16978 0.17409 0.17868 0.18375 0.18827 0.19140 0.19358 0.19657 0.20428 0.20861 0.21475 0.21681 0.22165 0.22571 0.22722 0.23358 0.24406 0.24939 0.25325 0.25407 0.25840 0.26659 0.26751 0.27272 0.27780 0.28012 0.28435 0.28689 0.28951 0.29377 0.29569 0.30109 0.30558 0.30805 0.31181 0.31443 0.31866 0.32271 0.32678 0.33178 0.33585 0.34556 0.34831 0.35298 0.35457 0.35875 0.36044 0.36134 0.36769 0.36957 0.37112 0.37462 0.38081 0.38273 0.38425 0.38499 0.39195 0.39736 0.39829 0.40113 0.40289 0.40713 0.40981 0.41571 0.41980 0.42162 0.42560 0.43323 0.43546 0.43725 0.44295 0.45462 0.46130 0.47135 0.47324 0.47586 0.47869 0.48300 0.48766 0.48958 0.49820 0.50788 0.51456 0.52117 0.52780 0.53300 0.54956 0.55489 0.56914 0.57858 0.59293 0.59766 0.60194 0.60935 0.61400 0.61582 0.61966 0.62459 0.63100 0.63967 0.64477 0.64516 0.65740 0.65982 0.67704 0.68399 0.69430 0.71482 0.71636 0.72650 0.73756 0.74275 0.74820 0.76120 0.76688 0.78033 0.78428 0.81285 0.81455 0.82785 0.83190 0.84364 0.86479 0.87105 0.88654 0.89272 0.91012 0.91405 0.92080 0.92264 0.93030 0.93276 0.94544 0.95484 0.95803 0.96536 0.96986 0.98257 0.99333 1.00231 1.01491 1.02467 1.03341 1.05020 1.05259 1.06681 1.06789 1.07095 1.08060 1.08737 1.09507 1.10064 1.10937 1.12258 1.13360 1.15013 1.16446 1.17708 1.19304 1.20652 1.21872 1.23957 1.24678 1.25411 1.27127 1.27315 1.29130 1.31540 1.32606 1.34694 1.37316 1.39083 1.41385 1.47329 1.49843 1.52645 1.67563 1.78270 1.80747 1.81363 5.89994 5.90597 5.93084 8.72346 22.26881 22.28862 22.31169 22.44076 22.49208 22.49292 22.49724 22.52083 22.52445 22.55890 22.56296 22.57023 22.57751 22.59389 22.61596 22.62229 22.63660 22.64501 22.64645 22.67059 22.67658 22.69264 22.72796 22.76403 22.77587 22.78643 31.46963 41.49143 41.54919 41.56747 41.57155 217.61001 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 53 54 Cl O O O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.017592 -0.249525 -0.254354 -0.283976 -0.310679 0.013065 0.003308 -0.464222 -0.519921 0.515660 0.276623 -0.427065 -0.391306 -0.357598 -0.377461 -0.201678 0.348007 0.551722 -0.185465 -0.513121 -0.458146 -0.247296 0.351522 -0.193326 -0.391112 -0.684671 0.340095 -0.348518 -0.385775 -0.207733 -0.196654 -0.269134 0.328193 0.276176 0.276996 0.236125 0.244827 0.246538 0.251780 0.286507 0.288131 0.252661 0.212480 0.213183 0.235253 0.264230 0.227202 0.234761 0.211192 0.270362 0.257408 0.267619 0.229638 0.225066 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 32 Cl O O O O 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 -0.017592 -0.249525 -0.254354 -0.283976 -0.310679 0.013065 0.003308 -0.136029 0.033251 0.515660 0.276623 -0.190940 -0.146480 -0.111060 -0.125681 0.084828 0.348007 0.551722 -0.185465 -0.224990 -0.205484 0.178367 0.351522 0.041927 -0.126882 -0.011516 0.340095 -0.078157 -0.128366 0.059886 0.032984 -0.044069 0.00000 -1.36213593e-02 9.28885018e-01 -1.88014386e-01 3.53081260e+02 4.77824765e+01 3.22632405e+02 2.89979462e+00 2.70268457e+01 2.38843985e+02 -6.5151 0.0009 0.0020 0.0023 3.2791 7.5322 15.4420 18.5182 25.3810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1889 18.4207 25.3174 30.0128 34.9771 37.4203 48.1479 51.9768 62.7430 64.8535 83.9007 88.9229 102.8484 120.0856 125.2706 140.2264 162.5470 184.8367 197.2352 203.6769 220.3206 229.2274 247.5318 249.4900 283.6847 297.0520 303.1780 321.9703 348.4441 370.6791 376.0699 384.4353 410.0605 412.4627 416.5813 425.1461 455.3374 458.4789 483.1808 501.3473 538.6245 562.8310 564.4325 585.6606 603.8580 611.2612 626.5160 631.4723 633.9791 639.0612 691.2254 697.0694 698.5319 717.5086 728.7963 741.2360 767.8218 778.7207 798.8292 807.9930 821.5178 832.7061 834.2996 836.0769 842.4763 847.1891 877.1651 897.6490 902.4656 909.1633 914.4469 939.7490 948.5712 957.2849 967.5448 972.9983 981.5978 982.1423 986.7947 987.0489 995.8212 996.9482 1006.3758 1021.5098 1035.6271 1056.6206 1078.5691 1087.4076 1090.4708 1112.5345 1114.6228 1121.9398 1136.7653 1137.1269 1141.4523 1166.8812 1175.4068 1178.0820 1182.8586 1198.6675 1213.6872 1222.8815 1238.8120 1263.6095 1267.3459 1283.8059 1293.3647 1304.3738 1311.6539 1332.7856 1334.2281 1361.7968 1373.3414 1381.4237 1393.5532 1400.0091 1419.1933 1431.2098 1441.7514 1447.1708 1461.6483 1472.4759 1476.9696 1479.3695 1488.3109 1508.5941 1582.0268 1592.9322 1595.7621 1604.6653 1605.3138 1614.0591 1626.0177 2204.3575 2959.2283 2996.0200 3018.0267 3020.9634 3093.4852 3104.3746 3107.8593 3128.9982 3131.1638 3137.0314 3138.4947 3140.4108 3152.8980 3154.9908 3156.7644 3161.6488 3163.2678 3167.8271 3173.1018 3175.2422 3181.9800 3219.8661 6.6577 4.9625 5.6772 5.2812 7.9435 9.0761 4.6511 3.7399 4.7860 7.2622 8.0713 9.2780 5.1017 4.5289 2.0388 5.2350 6.2526 5.0526 6.5794 4.2977 4.5189 7.4092 6.2364 1.2165 6.6751 6.0140 5.4533 7.3926 4.9990 3.5501 4.3832 4.5326 3.6962 3.5588 3.4793 7.7994 3.7816 4.5170 3.4275 4.5997 3.4578 7.3368 5.4052 6.0596 5.8224 6.4120 6.3928 5.2378 5.9094 6.3912 2.4102 2.5248 3.7588 4.4482 4.1188 3.7305 1.6435 4.7124 1.7438 1.3302 4.1613 2.2580 1.5414 1.6880 1.3639 5.0164 2.4689 1.4867 3.3490 1.4361 1.4590 1.5247 1.7055 3.8498 1.3734 1.3576 2.0953 1.8321 5.8341 5.2034 2.7122 1.5246 2.6558 2.1017 2.8369 1.8500 1.5096 1.6009 1.3459 1.2826 2.0025 1.3746 1.4538 3.0644 2.2720 1.1691 1.1307 1.3626 1.2810 1.7171 1.8334 3.0115 2.4675 1.1397 1.3079 1.5188 2.0523 1.3023 1.3551 1.5248 3.5173 2.1804 2.0939 8.5188 7.4827 1.2775 3.7967 1.2042 2.3473 2.5226 1.0434 2.2280 1.0684 2.5273 1.1494 2.3676 7.2427 6.2518 6.6364 10.2677 6.6883 6.4815 6.4921 12.5944 1.0555 1.0363 1.1075 1.0830 1.0993 1.1011 1.0556 1.0855 1.0893 1.0884 1.0879 1.0899 1.0930 1.0929 1.0931 1.0963 1.0965 1.0946 1.0993 1.0984 1.0918 1.1162 0.0009 0.0010 0.0021 0.0028 0.0057 0.0075 0.0064 0.0060 0.0111 0.0180 0.0335 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