Gaussian 09 GINC-KIMIK2124 CBGUSER 000037396 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 349.68259999999975 0 1 AuxInfo=1/0/N:16,11,25,26,21,23,22,24,17,19,18,20,15,7,9,6,10,12,13,14,8,1,5,4,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,24.1/rA:52ClOOO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s5;s2s6;s7;s8;s8;s2s4s8;s1s9;s11;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4744.inp" -scrdir="/scratch/" chk=000037396.chk nprocshared=8 mem=31GB #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 000037396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 15 10 14 8 46 14 6 7 9 10 27 28 11 29 30 12 13 14 15 31 32 33 34 16 35 36 17 19 18 20 37 38 39 40 41 21 42 22 43 23 44 24 45 25 47 26 48 25 49 26 50 51 52 1.7799 1.4216 1.3741 1.4422 0.9728 1.2253 1.4641 1.458 1.464 1.5203 1.0954 1.0977 1.5266 1.098 1.0963 1.5306 1.5304 1.5309 1.5209 1.0986 1.0953 1.0959 1.0949 1.5209 1.0971 1.0942 1.395 1.3949 1.3949 1.3949 1.094 1.0919 1.0949 1.0949 1.0945 1.3949 1.0867 1.3949 1.0868 1.3949 1.0846 1.3949 1.0856 1.3946 1.0861 1.3947 1.086 1.395 1.0861 1.395 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 6 6 7 5 5 5 10 10 27 5 5 5 11 11 29 3 3 3 12 12 13 5 5 5 15 15 31 2 2 2 6 6 33 7 7 7 16 16 35 8 8 17 8 8 18 2 2 4 1 1 1 9 9 37 11 11 11 39 39 40 12 12 21 13 13 22 12 12 23 13 13 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 46 7 9 9 10 27 28 27 28 28 11 29 30 29 30 30 12 13 14 13 14 14 15 31 32 31 32 32 6 33 34 33 34 34 16 35 36 35 36 36 17 19 19 18 20 20 4 8 8 9 37 38 37 38 38 39 40 41 40 41 41 21 42 42 22 43 43 23 44 44 24 45 45 25 47 47 26 48 48 25 49 49 26 50 50 23 51 51 24 52 52 116.0467 108.3974 110.6203 110.2837 110.6138 110.6718 111.2662 111.6531 106.3366 110.532 106.1645 110.3079 111.4617 111.693 110.0462 107.1483 106.0155 110.2409 109.639 98.7175 110.8889 113.9943 112.6947 109.9944 110.9618 111.7133 111.0211 107.0363 105.9922 108.7481 107.8481 112.3574 109.2356 110.9286 107.6332 111.3554 108.264 112.7559 108.4371 109.7821 106.0076 119.9932 120.0113 119.9955 119.9991 120.0042 119.9967 124.319 110.7851 124.8723 110.2809 107.2576 106.3725 110.7756 113.5403 108.3321 109.9271 111.2873 111.8108 107.7893 107.4474 108.4181 119.9988 121.0057 118.9941 120.0062 121.2061 118.7875 120.003 122.8282 117.1487 119.9963 122.2614 117.7423 120.0014 119.9972 120.0014 119.9987 120.0059 119.9953 119.9907 120.0424 119.9659 119.9991 120.0363 119.9646 120.0106 119.9961 119.9933 120.003 119.997 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 46 46 46 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 13 13 14 14 3 3 12 12 14 14 3 3 12 12 13 13 5 5 5 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 8 8 19 19 8 8 17 17 8 8 20 20 8 8 18 18 12 12 42 42 13 13 43 43 12 12 44 44 13 13 45 45 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 14 14 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 6 33 34 4 8 12 13 14 10 27 28 10 27 28 11 29 30 11 29 30 15 31 32 15 31 32 2 33 34 2 33 34 2 33 34 16 35 36 16 35 36 16 35 36 17 19 17 19 17 19 18 20 18 20 18 20 2 4 2 4 2 4 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 25 47 25 47 26 48 26 48 25 49 25 49 26 50 26 50 23 51 23 51 24 52 24 52 21 51 21 51 22 52 22 52 -150.0028 91.6512 -26.8084 -0.0036 -178.3076 36.7169 159.0664 -82.954 81.7701 -160.2311 -41.8109 -155.5391 -37.5403 80.8798 -159.9982 77.4396 -40.9486 77.5035 -45.0587 -163.4469 78.3885 -44.8529 -162.8951 -158.917 77.8417 -40.2005 59.2639 176.7311 -64.7832 -61.7044 55.7628 174.2485 -176.5115 -59.0443 59.4414 60.8788 179.9982 -63.044 -175.7322 -56.6128 60.345 -60.9012 58.2182 175.176 61.6116 -118.4123 -59.9989 119.9772 171.5462 -8.4776 178.037 -1.9834 -60.0002 119.9795 69.1522 -110.8681 -124.8773 56.8301 118.2911 -60.0015 -9.2394 172.468 -179.3272 62.0878 -60.067 -56.1206 -174.7056 63.1396 59.1219 -59.4631 178.3821 173.9182 54.5762 -66.8334 54.9022 -64.4399 174.1505 -60.4905 -179.8325 58.7578 179.9922 -0.434 0.0161 179.5899 -179.9821 -1.663 -0.006 178.3132 179.9938 0.1434 0.0142 -179.8362 -179.9876 0.0021 -0.008 179.9818 -0.0217 179.9248 -179.604 0.3424 -0.0104 179.941 179.8436 -0.205 0.0016 179.623 -178.4112 1.2102 -0.002 -179.9337 -179.9922 0.0762 0.0172 -179.9202 -179.9293 0.1333 0.0005 179.9077 -179.951 -0.0438 -0.0072 179.9303 -179.6289 0.3085 0.0057 -179.9015 179.9375 0.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113198 LenC2= 19628 LenP2D= 60124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.53D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00195 0.00219 0.00361 0.00427 0.00478 0.00519 0.00555 0.00766 0.01140 0.01178 0.01420 0.01509 0.01595 0.01840 0.02105 0.02139 0.02154 0.02155 0.02156 0.02158 0.02158 0.02158 0.02159 0.02160 0.02163 0.02173 0.02180 0.02206 0.02262 0.02329 0.03573 0.03929 0.04287 0.04479 0.04816 0.04846 0.05054 0.05361 0.05519 0.05565 0.05623 0.05631 0.05697 0.05789 0.06036 0.06520 0.06554 0.08549 0.08852 0.09406 0.09584 0.09712 0.09866 0.11605 0.12287 0.12472 0.13013 0.13245 0.13943 0.14874 0.15558 0.15786 0.15883 0.15935 0.15978 0.15988 0.16000 0.16001 0.16004 0.16007 0.16016 0.16041 0.16061 0.16168 0.16536 0.19457 0.19576 0.19878 0.20783 0.21310 0.21669 0.21913 0.21994 0.22026 0.22094 0.22129 0.22596 0.23627 0.23872 0.24237 0.24516 0.25084 0.26259 0.27194 0.29158 0.29389 0.29944 0.30291 0.30647 0.30984 0.31519 0.33276 0.33452 0.33618 0.33875 0.33965 0.34058 0.34134 0.34176 0.34188 0.34246 0.34264 0.34284 0.34300 0.34365 0.34483 0.34613 0.34812 0.35199 0.35259 0.35263 0.35268 0.35275 0.35280 0.35289 0.35474 0.35494 0.36262 0.36540 0.37452 0.37662 0.38229 0.40784 0.42197 0.42341 0.42779 0.42977 0.45086 0.46145 0.46420 0.46470 0.46481 0.46627 0.46885 0.48240 0.52009 0.52876 0.65271 0.91630 RFO step: Lambda=-9.12987002D-09. 1 2 3 0.00124179 0.00000109 0.00000000 0.00000032 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.59450 2.82943 2.59944 2.76951 1.88593 2.37503 2.78803 2.80650 2.80107 2.89543 2.08816 2.11850 2.92255 2.11516 2.09114 2.93443 2.91963 2.95086 2.89867 2.10344 2.08550 2.08727 2.08396 2.91535 2.09531 2.09467 2.67868 2.67863 2.67516 2.67731 2.07484 2.07785 2.08895 2.08895 2.08609 2.66703 2.06677 2.67013 2.06745 2.67198 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0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 3.59448 2.82940 2.59942 2.76950 1.88591 2.37504 2.78804 2.80652 2.80111 2.89543 2.08816 2.11852 2.92257 2.11518 2.09112 2.93443 2.91965 2.95087 2.89868 2.10343 2.08550 2.08725 2.08397 2.91536 2.09531 2.09467 2.67871 2.67860 2.67517 2.67730 2.07483 2.07786 2.08896 2.08894 2.08608 2.66701 2.06677 2.67012 2.06745 2.67199 2.06869 2.66987 2.06637 2.67292 2.07095 2.67208 2.07080 2.66920 2.07118 2.67116 2.07109 2.07077 2.06967 2.05307 1.86750 2.00250 1.97630 2.01168 1.99451 1.89549 1.95902 1.88441 1.86583 1.85857 1.98791 1.93862 1.88017 1.90734 1.88254 1.86200 1.91161 1.87079 1.84019 1.96941 1.91672 1.94977 1.90054 1.96116 1.91689 1.91744 1.90542 1.86162 1.90454 1.84438 1.89266 1.92620 1.97569 1.91539 1.98218 1.87439 1.91861 1.91932 1.91499 1.84930 2.05120 2.15322 2.07840 2.12425 2.07836 2.08055 2.17288 1.99110 2.11894 1.90996 1.84803 1.84230 1.96073 1.97587 1.91871 1.93628 1.94165 1.93160 1.88899 1.89263 1.87051 2.10245 2.06906 2.11163 2.10047 2.09672 2.08589 2.10041 2.09613 2.08665 2.10055 2.07129 2.11085 2.10003 2.08813 2.09502 2.10084 2.08852 2.09381 2.10075 2.08711 2.09533 2.10060 2.08857 2.09401 2.08431 2.09966 2.09921 2.08331 2.09939 2.10048 -2.16453 2.04742 -0.00524 -0.02461 3.14150 1.60959 -2.53143 -0.45179 1.32015 -2.85833 -0.80817 -2.60405 -0.49935 1.55081 -2.72962 1.39099 -0.64232 1.21069 -0.95189 -2.98520 1.57229 -0.55608 -2.62524 -2.35619 1.79863 -0.27054 1.22756 -3.03622 -0.88174 -0.88329 1.13611 -2.99259 -2.87699 -0.85759 1.29689 1.06432 -3.09284 -1.08857 -3.03949 -0.91346 1.09080 -1.02164 1.10439 3.10865 0.47373 -2.69725 -1.60869 1.50353 2.48680 -0.68418 -2.71806 0.42931 -0.61218 2.53520 1.55751 -1.57830 -2.87968 0.28559 1.34556 -1.77236 -0.85335 2.31192 -3.05718 1.17860 -1.00761 -0.90252 -2.94992 1.14706 1.13323 -0.91418 -3.10038 3.12536 1.02146 -1.05605 1.02454 -1.07937 3.12631 -1.00294 -3.10685 1.09882 3.11343 -0.03850 -0.00008 3.13117 -3.11670 0.02641 -0.00492 3.13819 -3.12862 0.02868 0.00719 -3.11870 3.13418 -0.04073 -0.00178 3.10650 0.00359 -3.13983 -3.12740 0.01236 -0.00477 -3.13957 3.12121 -0.01359 0.00646 -3.13512 -3.13664 0.00496 -0.00611 3.13220 -3.11361 0.02469 -0.00209 3.13707 3.14135 -0.00268 -0.00310 3.14061 3.13168 -0.00780 -0.00292 3.14111 3.13867 -0.00049 0.00852 -3.13519 -3.12977 0.00970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005308 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.361136e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 15 10 14 8 46 14 6 7 9 10 27 28 11 29 30 12 13 14 15 31 32 33 34 16 35 36 17 19 18 20 37 38 39 40 41 21 42 22 43 23 44 24 45 25 47 26 48 25 49 26 50 51 52 1.9021 1.4973 1.3756 1.4656 0.998 1.2568 1.4754 1.4851 1.4823 1.5322 1.105 1.1211 1.5465 1.1193 1.1066 1.5528 1.545 1.5615 1.5339 1.1131 1.1036 1.1045 1.1028 1.5427 1.1088 1.1085 1.4175 1.4175 1.4156 1.4168 1.098 1.0996 1.1054 1.1054 1.1039 1.4113 1.0937 1.413 1.094 1.4139 1.0947 1.4128 1.0935 1.4144 1.0959 1.414 1.0958 1.4125 1.096 1.4135 1.096 1.0958 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 6 6 7 5 5 5 10 10 27 5 5 5 11 11 29 3 3 3 12 12 13 5 5 5 15 15 31 2 2 2 6 6 33 7 7 7 16 16 35 8 8 17 8 8 18 2 2 4 1 1 1 9 9 37 11 11 11 39 39 40 12 12 21 13 13 22 12 12 23 13 13 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 46 7 9 9 10 27 28 27 28 28 11 29 30 29 30 30 12 13 14 13 14 14 15 31 32 31 32 32 6 33 34 33 34 34 16 35 36 35 36 36 17 19 19 18 20 20 4 8 8 9 37 38 37 38 38 39 40 41 40 41 41 21 42 42 22 43 43 23 44 44 24 45 45 25 47 47 26 48 48 25 49 49 26 50 50 23 51 51 24 52 52 117.6309 107.0003 114.7397 113.2452 115.26 114.2684 108.6044 112.2444 107.9684 106.9104 106.4899 113.8913 111.0747 107.7297 109.2863 107.8641 106.6825 109.5274 107.1889 105.4344 112.8421 109.8178 111.7127 108.8972 112.3673 109.827 109.8591 109.1709 106.6639 109.1175 105.6804 108.4377 110.369 113.1973 109.7426 113.5618 107.4009 109.9256 109.9733 109.7212 105.959 117.527 123.3695 119.0826 121.7122 119.0801 119.2069 124.4978 114.0809 121.4063 109.4293 105.8842 105.556 112.3426 113.211 109.9342 110.9438 111.2499 110.6676 108.2286 108.4424 107.1728 120.4619 118.5496 120.9858 120.3483 120.133 119.5127 120.3456 120.0985 119.5558 120.3528 118.677 120.942 120.3236 119.6405 120.0358 120.3693 119.6629 119.9666 120.3637 119.5829 120.0534 120.3556 119.6656 119.9785 119.4215 120.3016 120.2767 119.3647 120.2863 120.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 46 46 46 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 13 13 14 14 3 3 12 12 14 14 3 3 12 12 13 13 5 5 5 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 8 8 19 19 8 8 17 17 8 8 20 20 8 8 18 18 12 12 42 42 13 13 43 43 12 12 44 44 13 13 45 45 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 14 14 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 6 33 34 4 8 12 13 14 10 27 28 10 27 28 11 29 30 11 29 30 15 31 32 15 31 32 2 33 34 2 33 34 2 33 34 16 35 36 16 35 36 16 35 36 17 19 17 19 17 19 18 20 18 20 18 20 2 4 2 4 2 4 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 25 47 25 47 26 48 26 48 25 49 25 49 26 50 26 50 23 51 23 51 24 52 24 52 21 51 21 51 22 52 22 -124.1214 117.1981 -0.4102 -1.3888 180.0102 92.2285 -145.0301 -25.877 75.657 -163.7576 -46.2893 -149.1663 -28.5809 88.8874 -156.3297 79.7641 -36.7354 69.4103 -54.4958 -170.9953 90.0714 -31.876 -150.4307 -134.9941 103.0586 -15.4961 70.3633 -173.9264 -50.4818 -50.5752 65.1351 -171.4203 -164.8104 -49.1002 74.3444 60.9766 -177.2074 -62.3672 -174.1567 -52.3408 62.4995 -58.5417 63.2743 178.1145 27.1249 -154.5576 -92.1914 86.126 142.4632 -39.2193 -155.7045 24.6273 -35.0434 145.2884 89.2692 -90.3989 -164.9815 16.3695 77.1082 -101.5408 -48.8818 132.4692 -175.1782 67.5154 -57.7473 -51.7222 -169.0287 65.7087 64.9165 -52.3899 -177.6525 179.0943 58.5496 -60.4809 58.7211 -61.8236 179.1459 -57.4502 -177.9949 62.9746 178.3882 -2.2053 -0.0039 179.4026 -178.5758 1.5084 -0.2831 179.8011 -179.257 1.644 0.4108 -178.6882 179.5756 -2.3369 -0.101 177.9865 0.2067 -179.8996 -179.1852 0.7085 -0.2734 -179.8829 178.8311 -0.7784 0.3704 -179.6292 -179.7133 0.287 -0.3495 179.4607 -178.3931 1.4171 -0.1215 179.7388 179.9852 -0.1545 -0.1769 179.9446 179.4315 -0.4471 -0.1658 179.9738 179.8338 -0.0265 0.4869 -179.6346 -179.3227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.68259999999975 AuxInfo=1/0/N:16,11,25,26,21,23,22,24,17,19,18,20,15,7,9,6,10,12,13,14,8,1,5,4,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,24.1/rA:52ClOOO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s5;s2s6;s7;s8;s8;s2s4s8;s1s9;s11;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968713 0.1246977 0.1049545 -10.02929 -9.98131 -9.95274 -9.93237 -9.92663 -9.92250 -9.92120 -9.91335 -9.91067 -9.90932 -9.90900 -9.90870 -9.90840 -9.90802 -9.89821 -9.89772 -9.89657 -9.89583 -9.89301 -9.88233 -9.86033 -9.16021 -6.98544 -6.97219 -6.97194 -1.03716 -0.96579 -0.94897 -0.86320 -0.79773 -0.78540 -0.78285 -0.73258 -0.71277 -0.69773 -0.68872 -0.68122 -0.67558 -0.65326 -0.63564 -0.60450 -0.57608 -0.56214 -0.55568 -0.54655 -0.54156 -0.53412 -0.52332 -0.50114 -0.49163 -0.48386 -0.46570 -0.45591 -0.44707 -0.43560 -0.42311 -0.41672 -0.41490 -0.41018 -0.40713 -0.40279 -0.39595 -0.39294 -0.38466 -0.38354 -0.37653 -0.37086 -0.36731 -0.36292 -0.35601 -0.34756 -0.34074 -0.34015 -0.32920 -0.32669 -0.32313 -0.31879 -0.31147 -0.30902 -0.30065 -0.29647 -0.29443 -0.28347 -0.28094 -0.27943 -0.26388 -0.25083 -0.24527 -0.24437 -0.24183 -0.23634 -0.22424 -0.22326 -0.21132 -0.17222 -0.05431 -0.04518 -0.04117 -0.03188 -0.02612 0.02376 0.05962 0.07082 0.07819 0.08183 0.08714 0.09082 0.09594 0.09900 0.10307 0.10668 0.11344 0.11988 0.12433 0.12586 0.13163 0.13406 0.13671 0.14007 0.14313 0.14870 0.15156 0.15629 0.15933 0.16115 0.16590 0.17008 0.17252 0.18010 0.18297 0.18977 0.19128 0.19847 0.20229 0.20550 0.21275 0.21496 0.21793 0.22263 0.22704 0.23180 0.23640 0.24011 0.24399 0.24942 0.25384 0.25688 0.26544 0.27161 0.27793 0.28084 0.28506 0.28902 0.29276 0.29559 0.30397 0.30684 0.31722 0.32128 0.32850 0.33730 0.34078 0.34197 0.34871 0.35661 0.35939 0.36173 0.36600 0.36986 0.37128 0.37722 0.38099 0.38614 0.39157 0.39835 0.40379 0.40872 0.41177 0.41590 0.42145 0.42647 0.43665 0.43860 0.44123 0.44617 0.45250 0.45710 0.45910 0.46998 0.47785 0.48664 0.49147 0.49299 0.50371 0.50536 0.51265 0.52053 0.52292 0.53333 0.53980 0.54906 0.55729 0.57059 0.58559 0.60167 0.60471 0.60852 0.62569 0.63414 0.63822 0.64303 0.64895 0.66172 0.66393 0.67182 0.68445 0.69747 0.70632 0.72082 0.72278 0.73618 0.73997 0.75945 0.76208 0.77693 0.79976 0.82668 0.84651 0.85543 0.86964 0.87509 0.88341 0.89704 0.90588 0.91015 0.91329 0.92117 0.92980 0.93444 0.94449 0.94901 0.96921 0.97005 0.98366 0.98556 0.99243 1.01926 1.02684 1.03003 1.04643 1.05184 1.05605 1.07443 1.08507 1.09083 1.09690 1.12253 1.13204 1.14184 1.14820 1.15114 1.16661 1.17819 1.18682 1.20233 1.21448 1.22537 1.24932 1.26153 1.29464 1.30520 1.32944 1.33987 1.36479 1.38011 1.41546 1.42251 1.44129 1.45483 1.51849 1.55258 1.56587 1.73132 1.81041 1.82518 5.91461 5.92016 5.93104 8.72220 22.29028 22.39598 22.49566 22.50054 22.53699 22.54451 22.55337 22.56180 22.57244 22.58885 22.62096 22.64306 22.65552 22.65599 22.68385 22.69015 22.69643 22.71061 22.72903 22.79772 22.81340 31.55097 41.52551 41.56431 41.58055 217.60831 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 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-0.00379 0.00054 0.01496 0.01521 0.00055 -0.00421 -0.00165 -0.00301 0.00452 0.00358 0.00262 0.01124 0.00253 0.00153 -0.00393 0.00282 0.00047 0.00096 -0.00018 -0.00016 0.00169 0.00435 0.01138 0.00069 0.00089 0.00178 0.00054 0.00025 -0.00001 0.00021 -0.00007 0.00003 0.00028 0.00018 0.00120 0.00023 -0.00072 0.00020 0.00032 -0.00066 -0.00011 -0.00098 -0.00002 0.00013 0.00004 -0.00016 0.00001 0.00051 0.00246 0.00244 0.00157 -0.00028 0.00011 -0.00004 -0.00032 0.00018 -0.00085 0.00020 -0.00312 0.00053 -0.00107 0.00024 -0.00397 0.00113 -0.00751 0.00053 0.00111 -0.00277 -0.00150 0.00247 0.00170 -0.00973 -0.00554 0.00339 0.00830 -0.00391 0.00338 0.00320 -0.00109 -0.00709 0.00653 0.00326 0.00233 0.02276 0.04271 -0.02752 0.00184 0.03672 -0.02639 0.05125 -0.02099 0.00547 0.01368 -0.02833 0.00314 -0.01864 -0.02749 0.07072 -0.06092 0.00091 0.01743 -0.01664 -0.00228 0.00005 0.05806 0.00997 0.00911 0.00871 -0.03042 0.02271 0.03211 0.13304 -0.01899 0.09752 -0.00566 -0.01936 0.03070 -0.01496 0.00188 -0.02045 -0.02102 -0.01984 0.00376 -0.00028 0.00017 0.00096 0.00087 -0.00970 0.00191 -0.00371 -0.00933 0.00291 0.00325 0.00425 0.11039 0.00795 0.02851 -0.21304 0.03635 0.05625 0.10821 0.16935 -0.39640 0.48207 0.13729 0.11430 0.01939 0.00424 -0.24611 0.11161 0.47348 0.01181 0.15649 -0.25469 -0.03924 -0.05916 -0.10510 -0.45528 -0.06749 -0.23332 -0.03653 0.06088 0.42222 -0.12952 -0.36142 -0.28367 -0.42679 0.27589 -0.06781 0.21267 0.22421 0.14601 0.42248 -0.30576 0.41311 0.07135 0.07656 0.08219 0.01910 0.41762 -0.27474 -0.14600 0.24840 0.41388 0.17776 0.53596 0.18257 -0.20061 -0.31114 0.28963 -0.49085 0.01808 0.02114 0.72348 -0.49278 -0.05200 -0.04372 -0.06617 -0.53797 1.06465 0.27260 -1.40471 0.30283 -1.22186 0.24621 0.68560 -0.80019 -0.38604 0.29536 -0.77809 -0.07942 -0.18018 0.98547 0.51159 0.64117 -0.20098 0.08684 -0.05483 -0.10330 -0.02621 0.17809 0.13176 -0.00025 -0.74782 0.52873 -0.32556 -0.22212 0.10435 0.32406 -0.47418 -0.47544 0.04681 0.18522 -0.22768 -0.60619 0.67850 0.64859 -0.05243 0.06887 0.70612 0.79186 -2.67971 -0.24610 1.28645 0.45919 0.58011 1.28301 0.45649 0.72041 0.65529 -0.03694 0.21063 0.15645 -0.58133 -0.07021 0.88452 -0.52992 -0.12837 -0.24309 0.36141 0.18118 -0.15716 0.36078 0.10848 -0.17381 0.08859 -0.28110 -0.04407 -0.13680 -0.07455 0.00014 0.40008 0.78781 -0.53838 -0.31962 0.28336 -0.17048 0.11640 -0.09001 0.29446 -0.46313 -0.29801 -0.18156 0.26122 0.36359 0.48343 0.44274 0.36411 0.33453 -0.84688 -0.85221 0.37165 -0.48430 -1.62000 1.64312 -0.48334 -0.58639 -0.11431 -0.74381 -0.20698 -0.85501 1.09002 1.81437 2.50060 -0.12113 -0.40949 -0.48268 1.06147 0.35547 -0.07407 0.01090 -0.20246 0.35661 -1.76303 -1.31834 -0.05244 -0.09443 -0.13430 -0.03073 0.10918 0.02941 0.02418 -0.06698 -0.09454 -0.01279 0.03444 0.00788 0.03597 -0.04281 -0.04254 -0.03126 -0.10810 -0.01454 -0.01400 0.02849 -0.02028 -0.04931 -0.02271 0.03138 0.00193 -0.05908 -0.01447 -0.02628 -0.01413 -0.01345 0.00648 0.00968 0.00348 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 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.3816 -1.3203 1.8789 2.6800 -154.3510 -165.6577 -152.2614 12.2414 0.6363 -6.9152 3.0724 -8.2344 5.1620 12.2414 0.6363 -6.9152 275.7960 -27.8992 -3.6818 50.0038 -77.9159 -10.2386 53.8546 -19.2519 -4.1484 3.8483 -9172.7020 -3421.3857 -1418.7635 532.3523 179.2596 285.3862 -68.5402 52.8237 -75.0159 -2280.3392 -1781.3451 -753.3326 -141.0761 47.0298 54.8018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.68259999999975 AuxInfo=1/0/N:16,11,25,26,21,23,22,24,17,19,18,20,15,7,9,6,10,12,13,14,8,1,5,4,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,24.1/rA:52ClOOO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s5;s2s6;s7;s8;s8;s2s4s8;s1s9;s11;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681730 0.1306577 0.1110010 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= 297 297 297 297 299 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113198 LenC2= 19676 LenP2D= 60113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 293 293 297 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1554.24664651187 -1554.29527496568 -0.048628453811 -1554.60209756743 -0.306822601744 -1554.42242465484 0.179672912589 -1554.73013620749 -0.307711552648 -1554.74051370729 -0.010377499804 -1554.74132712745 -0.000813420161 -1554.74154632868 -0.000219201228 -1554.74155898945 -0.000012660776 -1554.74144413143 0.000114858021 -1554.74144392410 0.000000207338 -1554.74144497116 -0.000001047060 -1554.74144544466 -0.000000473508 -1554.74144553871 -0.000000094050 -1554.74144554460 -0.000000005890 -1554.74144554505 -0.000000000447 -1554.74144554513 -0.000000000078 -1554.74144554518 -0.000000000047 -1554.74144555 18 1.549682653089e+03 -8.842695922727e+03 3.139556893488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43547259e-01 -5.19432120e-01 7.39234346e-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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030467824 0.031854736 0.004394813 0.007973171 0.009838240 -0.008179303 -0.004812082 0.017210554 -0.031623323 0.005379929 -0.037854188 -0.006261019 -0.000876468 0.002028556 0.008572975 0.013395513 0.007617113 0.000469379 -0.004068276 -0.003628572 -0.016675213 -0.001051302 0.005215836 0.004982799 0.001345258 0.008863591 -0.003355559 -0.021734213 -0.019673184 0.020297928 0.000532591 -0.009839996 -0.003771227 -0.022621472 -0.007656427 0.004494146 0.006811242 -0.017035800 -0.010004949 0.003228167 0.035031371 0.020823845 0.023947822 -0.016555586 -0.004862664 0.002416174 0.004338932 -0.008062121 0.001844690 0.008098516 -0.011313263 0.004409009 0.001747879 0.010213518 0.002577563 -0.005514988 0.011809451 -0.002573703 -0.000120830 -0.012820466 0.004728826 0.005919374 -0.006224737 0.001269911 0.001757230 0.009374804 0.005303412 -0.004038540 0.006993765 -0.003992225 0.007047057 -0.004249009 0.013148713 -0.001520049 0.004898268 -0.006782061 0.013484892 -0.000314472 -0.002577499 0.007175751 0.000553369 -0.004594894 -0.009914231 0.007990665 -0.012293262 -0.002953731 0.006975065 0.006787621 -0.001994108 0.002799233 -0.007965622 0.000986246 0.010510461 -0.001106567 -0.003463083 -0.005634117 0.003101617 -0.003518214 0.007537270 0.003435592 -0.004085425 -0.005613730 -0.005107044 -0.006439952 -0.002074092 -0.005559410 0.006212380 0.000791351 0.003124847 -0.001721707 -0.002693927 0.004128349 -0.001807673 0.003473794 0.000743167 -0.000512890 -0.008092465 0.005436179 -0.004195209 0.001820854 0.003181447 0.003303060 0.003770931 -0.004882425 0.003260951 -0.003461828 0.003053947 -0.004448919 0.003275784 -0.006889932 -0.003899534 -0.000800922 0.002982302 -0.008065344 -0.002012160 0.008359766 -0.012974386 -0.003606768 0.003858512 0.004006690 -0.003168237 0.000168350 0.002900489 0.006077234 0.001991686 -0.003897148 0.004715523 -0.002413331 0.003035892 -0.005421974 0.006522159 0.000074949 0.001823557 -0.002817920 0.006319429 0.000856766 0.037854188 0.009555386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1554.77741567204 -1554.77743972872 -0.000024056680 -1554.77743937530 0.000000353421 -1554.77743989037 -0.000000515076 -1554.77743990764 -0.000000017269 -1554.77743992282 -0.000000015176 -1554.77743992349 -0.000000000668 -1554.77743992352 -0.000000000028 -1554.77743992352 -0.000000000006 -1554.77743992 9 1.547923590789e+03 -8.808210155862e+03 3.123314580248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.674281 -18.827475 -18.782261 -18.763329 -14.003340 -10.046378 -9.991386 -9.971208 -9.944772 -9.941870 -9.933225 -9.928157 -9.922155 -9.917789 -9.909839 -9.908851 -9.908448 -9.907691 -9.903957 -9.903347 -9.903265 -9.903001 -9.902691 -9.899481 -9.896477 -9.873797 -9.152913 -6.978289 -6.965299 -6.965066 -1.031143 -0.959386 -0.933026 -0.853212 -0.783855 -0.773314 -0.755764 -0.729184 -0.710805 -0.697481 -0.676410 -0.675556 -0.670321 -0.656079 -0.633519 -0.609618 -0.577887 -0.554371 -0.549918 -0.547609 -0.538401 -0.535032 -0.517517 -0.504613 -0.490814 -0.474457 -0.461694 -0.456057 -0.445992 -0.431392 -0.425358 -0.421860 -0.412124 -0.403573 -0.402923 -0.400039 -0.395044 -0.387851 -0.380278 -0.378563 -0.374910 -0.373303 -0.368652 -0.365578 -0.356758 -0.351022 -0.347238 -0.329512 -0.326292 -0.323991 -0.319061 -0.316495 -0.312043 -0.308887 -0.303702 -0.302308 -0.296633 -0.292322 -0.287428 -0.283688 -0.273735 -0.261139 -0.243530 -0.241050 -0.237776 -0.228483 -0.224110 -0.219974 -0.216031 -0.175997 -0.067239 -0.046284 -0.038493 -0.034752 -0.033015 -0.015504 0.029730 0.053381 0.073242 0.075968 0.079774 0.087577 0.090012 0.095130 0.098289 0.100752 0.103490 0.107870 0.114551 0.118605 0.126426 0.129828 0.134144 0.135407 0.136399 0.140501 0.142546 0.148413 0.152084 0.154874 0.159941 0.162136 0.169723 0.170626 0.175810 0.177770 0.182472 0.188428 0.190998 0.197536 0.199820 0.204205 0.213294 0.216174 0.216637 0.218181 0.228727 0.235545 0.239427 0.243270 0.247961 0.256835 0.261883 0.269503 0.272900 0.273859 0.276957 0.280903 0.283081 0.288528 0.292570 0.298102 0.301316 0.312189 0.318040 0.329858 0.332166 0.339370 0.341029 0.345260 0.354740 0.355795 0.360016 0.363322 0.364887 0.369425 0.371846 0.375972 0.383360 0.387303 0.390622 0.395041 0.402297 0.409278 0.413751 0.416752 0.421204 0.423072 0.427463 0.430989 0.440390 0.447177 0.453520 0.464667 0.468459 0.472055 0.474946 0.484895 0.490223 0.491475 0.495462 0.506345 0.522506 0.523621 0.528688 0.546020 0.547660 0.555370 0.566561 0.586289 0.595117 0.604744 0.617537 0.621590 0.625043 0.632731 0.634780 0.646909 0.652603 0.661553 0.679376 0.689434 0.701602 0.712349 0.719166 0.724915 0.739698 0.748525 0.752430 0.765999 0.782786 0.833860 0.840924 0.846290 0.851813 0.865735 0.877802 0.882745 0.894639 0.901171 0.906481 0.923104 0.928059 0.937883 0.945289 0.954595 0.959716 0.962768 0.975361 0.983961 0.988359 1.004011 1.012644 1.019828 1.041435 1.054696 1.063769 1.070194 1.078248 1.087709 1.101242 1.111450 1.115281 1.119842 1.129589 1.137120 1.161027 1.164281 1.175238 1.190593 1.204717 1.211064 1.229445 1.235977 1.270545 1.302770 1.309474 1.330657 1.357026 1.363681 1.378985 1.405824 1.423710 1.432932 1.506244 1.529969 1.545057 1.699170 1.782482 1.839805 5.917866 5.930643 5.941714 8.692608 22.286344 22.381993 22.458915 22.472898 22.510447 22.520268 22.556166 22.559303 22.567572 22.580662 22.595165 22.622724 22.642053 22.650234 22.665665 22.676239 22.681487 22.697963 22.700968 22.780275 22.790754 31.526049 41.495272 41.545288 41.589358 217.567359 137.017167 29.115202 29.116847 29.116958 22.049497 15.955544 15.958380 15.957846 15.957814 15.957259 15.957974 15.959004 15.954251 15.954314 15.955585 15.955979 15.954258 15.955828 15.955523 15.954421 15.955591 15.954327 15.955809 15.954284 15.958431 15.957398 21.398407 20.480291 20.497183 20.497507 2.476297 2.647308 2.666414 1.732800 1.533308 1.496650 2.328136 1.619318 1.540011 1.692228 1.610609 1.624349 1.626744 1.907442 1.670769 1.604637 1.733834 1.468863 1.462046 1.434099 1.530086 1.564090 1.550429 1.457169 1.473189 1.066598 1.236251 1.237114 1.155161 1.706754 1.445414 1.657577 1.235440 1.169834 1.512451 1.363723 1.320764 1.306039 1.332672 1.335734 1.278067 1.224542 1.214808 1.369259 1.532143 1.502371 1.256970 1.546135 1.187097 1.425090 1.129104 1.419914 1.654322 1.660976 1.264887 1.457417 1.462381 1.262273 1.162874 1.979245 2.277063 2.151871 2.318785 2.267682 1.989888 1.161145 1.283962 1.402661 1.484509 1.733124 2.192885 1.432253 1.464559 1.565299 1.434238 2.497500 2.243688 1.696232 1.185255 1.138366 1.220226 1.396103 1.197431 1.574790 1.620997 1.565724 1.191868 1.254506 1.297840 1.320365 1.292957 1.613716 1.140100 1.522036 1.298101 1.260006 1.302457 1.268837 1.337617 1.413097 1.358488 1.399444 1.359818 1.415336 1.452240 1.362497 1.326119 1.373918 1.680639 1.457724 1.465028 1.501591 1.305042 1.346124 1.281506 1.181053 1.633621 1.174647 1.172922 1.274483 1.389326 1.475408 1.691670 1.485031 1.389751 1.481057 1.476741 1.456316 1.549145 1.682579 1.508064 1.555504 1.587187 1.788203 1.398089 1.613215 1.823901 1.637642 1.745878 1.801697 1.754538 1.739774 1.853025 1.864107 1.905468 1.688609 1.810648 1.728830 1.840622 1.892836 1.835993 1.900345 2.015160 1.735942 2.125296 1.912872 2.137473 2.191278 2.596063 2.181412 1.856653 2.043690 2.163144 2.090532 2.201944 2.043198 2.044880 1.959949 2.236237 1.990040 2.220146 2.232443 1.863820 1.797196 1.700480 1.927342 1.886457 2.013335 2.013740 2.098342 2.397259 2.231831 3.102233 2.402799 2.306832 2.234154 3.103262 2.202928 2.255776 2.044677 2.232540 2.235162 2.525168 2.589985 2.939133 2.675448 2.571557 2.764964 2.563708 2.669547 2.633950 2.668112 2.777984 2.726682 2.749320 2.771554 2.784709 2.925824 2.880074 2.945124 2.829582 2.803356 2.911820 2.899484 2.859769 2.936468 2.847524 2.853065 2.944606 2.967981 2.931386 2.960622 2.979242 3.014871 2.892262 2.969397 3.051063 2.919212 2.871868 2.740000 2.825003 2.735659 2.765298 2.796323 2.691941 2.711043 2.806325 2.689669 2.798721 2.775037 2.639148 2.738262 2.666624 2.757808 3.015922 2.892378 2.797022 2.837993 2.913736 2.896906 2.876954 2.953373 3.002958 3.018982 3.036869 3.856249 3.027084 5.044900 5.301450 5.277869 16.521904 16.541956 16.549766 34.767175 57.407778 57.405106 57.398801 57.403865 57.408584 57.411522 57.406388 57.407348 57.406801 57.405420 57.384591 57.392564 57.385617 57.401585 57.384077 57.392600 57.393412 57.396663 57.398160 57.382817 57.384085 80.072533 105.848763 105.840762 105.841328 561.732680 1.547923590789D+03 PT22452.700S Sun May 7 02:02:24 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74380 1.22408 0.97355 1.01215 1.07795 0.92105 1.79337 1.79267 1.80295 0.22812 0.22821 0.22758 0.80380 0.79435 0.92313 0.75737 0.76085 0.96557 1.13233 0.85926 0.95047 0.88615 1.10408 1.19939 1.14634 0.25194 0.36403 0.32113 1.13228 0.85945 0.93999 0.92352 1.22612 1.18938 1.04749 0.42243 0.38678 0.32271 1.13247 0.85917 0.97196 0.85334 1.19308 1.07877 1.12910 0.41464 0.20398 0.39518 1.15938 0.83083 0.83234 0.76730 1.07235 0.93841 1.01795 0.22962 0.06829 0.15952 1.17426 0.81411 0.73333 0.62726 0.88260 0.94545 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74382 1.22405 0.97388 1.01242 1.07762 0.93141 1.79621 1.79010 1.80124 0.22838 0.22888 0.22809 0.83376 0.75570 0.89699 0.86109 0.75572 0.95929 1.13238 0.85928 0.94912 0.90246 1.15143 1.17973 1.09054 0.35625 0.37890 0.25343 1.13233 0.85941 0.94091 0.93560 1.34403 1.10109 0.99839 0.53180 0.32191 0.30719 1.13253 0.85915 0.97227 0.86985 1.12508 1.09172 1.16104 0.41085 0.27959 0.36473 1.15930 0.83104 0.81962 0.74719 1.05707 0.94093 1.03358 0.23110 0.10347 0.19198 1.17433 0.81421 0.73495 0.62426 0.85775 0.93650 0.84406 0.07633 0.17490 0.11443 1.17437 0.81423 0.73366 0.63034 0.91063 0.83815 0.87076 0.16871 0.13180 0.08110 1.17443 0.81366 0.72927 0.69622 0.88997 0.89281 0.74020 0.07860 0.06067 0.03597 1.17434 0.81422 0.73403 0.62127 0.87749 0.80816 0.94863 0.14173 0.00011 0.19587 1.17444 0.81405 0.74854 0.63846 0.82673 0.80778 0.94556 0.07416 0.10731 0.15047 1.17431 0.81425 0.72578 0.61701 0.88704 0.91359 0.85054 0.13626 0.17476 0.07379 1.17441 0.81384 0.75102 0.43527 0.87895 0.79256 0.90717 -0.13603 0.16505 -0.14167 1.17439 0.81386 0.75298 0.42190 0.82132 0.84702 0.91499 0.09548 -0.09781 -0.16556 1.17465 0.81378 0.80444 0.28575 0.77886 0.86787 0.78130 0.11085 0.07469 0.09635 1.17453 0.81397 0.73962 0.78088 0.86889 0.73822 0.95883 0.15600 0.06214 0.27418 1.17424 0.81438 0.72388 0.69523 0.88237 0.92419 0.90005 0.13502 0.23346 0.18145 1.17439 0.81401 0.75319 0.55766 0.90593 0.76060 0.94352 0.01265 0.22148 0.22995 1.17438 0.81397 0.75179 0.56812 0.82260 0.88432 0.90896 0.20732 0.06381 0.18455 1.17436 0.81400 0.75002 0.55752 0.93900 0.77810 0.90412 0.11122 0.24358 0.12281 1.17439 0.81399 0.75211 0.56417 0.79620 0.88949 0.92669 0.16627 0.08832 0.21430 1.17442 0.81413 0.75489 0.53281 0.93075 0.76737 0.90578 0.10316 0.23060 0.01084 1.17441 0.81412 0.75378 0.53196 0.80917 0.88402 0.91298 0.15820 0.08303 0.12650 1.17441 0.81412 0.75365 0.53232 0.91164 0.77145 0.92219 -0.03533 0.23577 0.15976 1.17441 0.81413 0.75379 0.53124 0.81518 0.88306 0.90875 0.21889 0.05541 0.08185 1.17442 0.81416 0.75560 0.53977 0.93209 0.76651 0.90312 0.11425 0.22034 0.02014 1.17442 0.81414 0.75629 0.53892 0.81012 0.89961 0.89138 0.17756 0.17036 -0.00040 0.51356 0.25519 0.50887 0.29262 0.51347 0.28735 0.51770 0.28065 0.51231 0.26435 0.51494 0.25708 0.51305 0.26802 0.50823 0.24250 0.51272 0.28508 0.51526 0.28934 0.51048 0.21047 0.51085 0.20663 0.51125 0.28262 0.50945 0.27124 0.51082 0.25551 0.51052 0.20700 0.51685 0.22852 0.51510 0.21902 0.51068 0.21346 0.47050 0.15889 0.51585 0.25647 0.51596 0.25673 0.51631 0.25893 0.51603 0.25406 0.51587 0.25508 0.51545 0.25072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.098653 -0.253513 -0.472661 -0.266828 -0.115291 -0.351705 -0.353751 -0.111802 -0.315842 -0.287496 -0.367338 0.359456 0.421427 0.211450 -0.567258 -0.664273 -0.373390 -0.379821 -0.394748 -0.385927 -0.224752 -0.248170 -0.239983 -0.236719 -0.240394 -0.232400 0.231254 0.198511 0.199186 0.201651 0.223338 0.227978 0.218930 0.249277 0.202202 0.195405 0.279042 0.282518 0.206135 0.219313 0.233661 0.282475 0.254625 0.265878 0.275862 0.370609 0.227674 0.227305 0.224759 0.229916 0.229052 0.233829 0.00000 -1.32524279e-01 -1.19904561e+00 9.55016687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3368 -3.0477 2.4274 3.9108 -157.6530 -163.8773 -154.3805 11.8450 6.1971 -7.8116 0.9839 -5.2404 4.2564 11.8450 6.1971 -7.8116 224.0576 -55.6564 3.0661 32.1318 -78.3492 -11.6074 49.8073 -30.3820 5.0305 17.1943 -8367.8068 -3438.3897 -1725.8735 373.6937 81.4633 150.6626 -87.3308 5.5397 -84.2671 -2215.1004 -1692.7430 -847.0420 -110.3936 28.3115 22.6527 0 -1554.7774399 4.472E-9 3.906E-6 0.7315328,-3.896087,3.1645542,8.8064847,4.6074273,-5.8077578 C01 [X(C21H26Cl1N1O3)] -0.1325243 -1.1990456 0.9550167 @ 0.000004053 0.000000945 0.000000605 0.000001690 -0.000008596 -0.000002282 -0.000005621 0.000000950 -0.000007378 -0.000002096 -0.000007323 -0.000006211 0.000001024 -0.000002748 0.000007368 0.000001348 0.000008971 -0.000013020 -0.000002826 0.000001363 0.000005487 0.000004648 -0.000003840 0.000005440 0.000001222 -0.000001126 0.000004712 -0.000002314 0.000003027 0.000000510 0.000003473 0.000002940 -0.000002011 -0.000007231 -0.000008516 0.000012183 0.000001353 0.000000621 -0.000000347 -0.000003796 0.000010156 0.000007997 -0.000002249 0.000003285 0.000001011 0.000000414 0.000000046 -0.000003735 0.000017968 0.000002665 -0.000005915 -0.000000094 0.000002814 0.000000958 -0.000006740 0.000003480 -0.000005970 0.000001860 0.000000870 -0.000001273 -0.000004836 -0.000001908 -0.000007951 0.000003590 -0.000001223 0.000000181 0.000008867 -0.000000914 -0.000002526 0.000002039 -0.000000635 -0.000000803 -0.000004798 -0.000004052 0.000004568 0.000001969 0.000001516 0.000001468 -0.000004456 -0.000001234 0.000004031 0.000003075 -0.000001891 -0.000000184 -0.000000159 0.000000948 -0.000003967 0.000001729 0.000005332 0.000002505 -0.000001489 -0.000001284 -0.000001719 -0.000000135 -0.000001189 0.000001248 -0.000001355 0.000001095 0.000000555 -0.000001227 -0.000007664 0.000003723 -0.000001043 0.000000211 -0.000000045 -0.000001010 0.000002270 -0.000000421 -0.000000985 -0.000000486 -0.000000041 0.000002060 -0.000002358 -0.000000355 -0.000001643 0.000003608 0.000000613 -0.000001540 0.000001525 -0.000000615 -0.000001032 0.000001419 -0.000005884 -0.000003933 0.000000088 0.000000229 0.000000342 -0.000000354 -0.000000603 -0.000002051 -0.000004477 -0.000000629 -0.000000839 0.000000837 0.000000600 0.000001895 0.000005698 0.000004064 0.000000809 -0.000001681 0.000000391 0.000000273 -0.000000609 0.000000412 -0.000000763 -0.000002175 -0.000000552 0.000000683 0.000001703 0.000001860 -0.000000001 -0.000001277 -0.000000042 -0.000000125 -0.000000822 0.000001759 349.68259999999975 AuxInfo=1/0/N:16,11,25,26,21,23,22,24,17,19,18,20,15,7,9,6,10,12,13,14,8,1,5,4,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,24.1/rA:52ClOOO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s5;s2s6;s7;s8;s8;s2s4s8;s1s9;s11;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037396 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.68259999999975 0 1 AuxInfo=1/0/N:16,11,25,26,21,23,22,24,17,19,18,20,15,7,9,6,10,12,13,14,8,1,5,4,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,24.1/rA:52ClOOO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s5;s2s6;s7;s8;s8;s2s4s8;s1s9;s11;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7582.inp" -scrdir="/scratch/" chk=000037396-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000075 0.074723 0.023932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.157240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.1944747347 320 740 320 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H26ClNO3 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 0 349.68259999999975 AuxInfo=1/0/N:16,11,25,26,21,23,22,24,17,19,18,20,15,7,9,6,10,12,13,14,8,1,5,4,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,24.1/rA:52ClOOO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s5;s2s6;s7;s8;s8;s2s4s8;s1s9;s11;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681730 0.1306577 0.1110010 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= 22578 NPrTT= 113198 LenC2= 19676 LenP2D= 60113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 296 296 297 297 297 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1554.31314842329 -1554.29619718691 0.016951236386 -1554.59204415770 -0.295846970794 -1554.54356692417 0.048477233531 -1554.76168825751 -0.218121333341 -1554.77593381087 -0.014245553362 -1554.77702740356 -0.001093592688 -1554.77727219545 -0.000244791891 -1554.77729342997 -0.000021234523 -1554.77738194789 -0.000088517922 -1554.77738255745 -0.000000609558 -1554.77738305913 -0.000000501674 -1554.77738353341 -0.000000474279 -1554.77738362499 -0.000000091586 -1554.77738363010 -0.000000005104 -1554.77738363055 -0.000000000452 -1554.77738363059 -0.000000000047 -1554.77738363055 0.000000000042 -1554.77738363 18 1.547923888237e+03 -8.808210343340e+03 3.123314596738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819266. IVT= 330866 IEndB= 330866 NGot= 4160749568 MDV= 2841468223 LenX= 2841468223 LenY= 2841365382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335503663. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.85D+02 6.26D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.01D+02 3.18D+00. 156 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.95D-01 5.09D-02. 156 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.35D-04 6.24D-04. 98 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.15D-08 1.71D-05. 8 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.23D-12 9.94D-08. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 9.46D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 733 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.119 16.310 231.464 13.740 -0.062 227.164 423.651 41.664 408.367 29.226 -18.052 467.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6222.900S Sun May 7 02:15:42 2017 -100.67429 -18.82747 -18.78226 -18.76333 -14.00333 -10.04637 -9.99138 -9.97120 -9.94477 -9.94187 -9.93322 -9.92816 -9.92215 -9.91779 -9.90984 -9.90886 -9.90845 -9.90769 -9.90394 -9.90334 -9.90326 -9.90299 -9.90269 -9.89948 -9.89648 -9.87380 -9.15292 -6.97830 -6.96531 -6.96508 -1.03114 -0.95938 -0.93303 -0.85321 -0.78385 -0.77331 -0.75576 -0.72918 -0.71080 -0.69748 -0.67641 -0.67556 -0.67032 -0.65608 -0.63352 -0.60962 -0.57789 -0.55437 -0.54992 -0.54761 -0.53840 -0.53503 -0.51752 -0.50461 -0.49081 -0.47446 -0.46169 -0.45605 -0.44599 -0.43139 -0.42536 -0.42186 -0.41212 -0.40357 -0.40292 -0.40004 -0.39504 -0.38785 -0.38028 -0.37856 -0.37491 -0.37330 -0.36865 -0.36558 -0.35676 -0.35102 -0.34724 -0.32951 -0.32629 -0.32399 -0.31906 -0.31649 -0.31204 -0.30889 -0.30370 -0.30231 -0.29663 -0.29232 -0.28743 -0.28369 -0.27373 -0.26113 -0.24354 -0.24105 -0.23778 -0.22848 -0.22411 -0.21998 -0.21604 -0.17599 -0.06723 -0.04628 -0.03848 -0.03475 -0.03302 -0.01550 0.02974 0.05339 0.07325 0.07597 0.07978 0.08760 0.09002 0.09513 0.09830 0.10076 0.10350 0.10787 0.11457 0.11859 0.12643 0.12984 0.13414 0.13541 0.13640 0.14051 0.14255 0.14842 0.15208 0.15487 0.15995 0.16214 0.16973 0.17063 0.17581 0.17778 0.18248 0.18843 0.19100 0.19753 0.19982 0.20422 0.21330 0.21616 0.21665 0.21820 0.22873 0.23555 0.23943 0.24329 0.24798 0.25685 0.26190 0.26952 0.27289 0.27389 0.27698 0.28090 0.28310 0.28854 0.29257 0.29811 0.30132 0.31219 0.31804 0.32986 0.33217 0.33937 0.34104 0.34526 0.35476 0.35581 0.36002 0.36334 0.36491 0.36943 0.37185 0.37600 0.38337 0.38729 0.39065 0.39504 0.40229 0.40927 0.41374 0.41677 0.42119 0.42306 0.42746 0.43100 0.44041 0.44721 0.45349 0.46466 0.46846 0.47206 0.47495 0.48492 0.49024 0.49148 0.49548 0.50634 0.52254 0.52364 0.52871 0.54604 0.54766 0.55537 0.56661 0.58632 0.59514 0.60473 0.61754 0.62164 0.62504 0.63275 0.63479 0.64691 0.65256 0.66158 0.67939 0.68944 0.70162 0.71236 0.71916 0.72491 0.73972 0.74854 0.75246 0.76602 0.78279 0.83385 0.84093 0.84630 0.85183 0.86574 0.87782 0.88275 0.89465 0.90117 0.90648 0.92310 0.92807 0.93788 0.94531 0.95461 0.95973 0.96277 0.97536 0.98397 0.98837 1.00401 1.01265 1.01981 1.04143 1.05471 1.06375 1.07020 1.07823 1.08771 1.10126 1.11144 1.11530 1.11988 1.12959 1.13714 1.16104 1.16428 1.17524 1.19058 1.20473 1.21107 1.22946 1.23599 1.27055 1.30276 1.30948 1.33065 1.35703 1.36371 1.37899 1.40583 1.42370 1.43294 1.50623 1.52997 1.54506 1.69917 1.78248 1.83979 5.91790 5.93062 5.94170 8.69259 22.28635 22.38199 22.45892 22.47290 22.51045 22.52027 22.55617 22.55930 22.56757 22.58066 22.59517 22.62273 22.64206 22.65024 22.66567 22.67624 22.68149 22.69797 22.70097 22.78028 22.79076 31.52605 41.49528 41.54529 41.58935 217.56735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.098637 -0.253526 -0.472649 -0.266884 -0.115225 -0.351880 -0.353908 -0.112005 -0.315588 -0.287458 -0.367239 0.359509 0.421596 0.211732 -0.567304 -0.664325 -0.373313 -0.379869 -0.394807 -0.386003 -0.224761 -0.248076 -0.240008 -0.236711 -0.240377 -0.232494 0.231298 0.198487 0.199197 0.201676 0.223306 0.227924 0.218913 0.249282 0.202183 0.195379 0.279002 0.282539 0.206138 0.219330 0.233664 0.282426 0.254598 0.265853 0.275890 0.370598 0.227674 0.227273 0.224768 0.229916 0.229037 0.233861 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 Cl 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 -0.098637 -0.253526 -0.102051 -0.266884 -0.115225 0.077905 0.046965 -0.112005 0.135641 0.180737 0.030323 0.359509 0.421596 0.211732 -0.005764 -0.005193 -0.090886 -0.125271 -0.128953 -0.110113 0.002913 -0.020804 -0.015240 -0.006796 -0.011340 0.001367 0.00000 7.84070976e-02 -1.11278243e+00 -1.05964379e+00 2.73119468e+02 1.63097486e+01 2.31463626e+02 1.37400176e+01 -6.24220136e-02 2.27164341e+02 -13.4745 -9.2822 0.0014 0.0021 0.0022 3.8807 10.9156 20.4239 27.2515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3611 17.8141 26.8757 32.1309 40.7932 46.9074 57.1857 59.4382 66.0845 79.8303 82.9150 96.2480 113.5963 133.5795 181.3399 198.1432 212.9862 219.9347 232.1069 247.7637 264.9706 278.5129 289.5974 303.3971 322.7009 337.7785 356.4494 372.9519 382.0035 397.0257 403.1321 406.2910 463.4966 471.3804 491.9513 513.0866 528.1243 557.3943 595.5887 615.8069 617.1506 645.9867 663.0017 690.8004 703.0335 709.6768 728.9903 740.2976 763.4672 763.9386 776.7870 802.3365 808.7361 857.9021 862.8890 864.9571 892.2811 900.4955 913.2517 939.6037 944.2742 951.9774 965.8473 982.9083 986.7505 990.2404 990.7125 998.1302 1000.3556 1004.7149 1013.6945 1025.7215 1028.9797 1031.2894 1065.1512 1078.5042 1082.6307 1093.2208 1096.2491 1098.5882 1119.7113 1141.4450 1170.2579 1172.3506 1173.4315 1183.0597 1185.9068 1192.4073 1195.9211 1213.6416 1246.0312 1251.2325 1258.2556 1272.4901 1287.1754 1304.1005 1312.2023 1316.8016 1343.4274 1344.9877 1353.7646 1359.6228 1367.7697 1379.0438 1380.7073 1382.8488 1393.8342 1431.7075 1435.3634 1445.3678 1457.9642 1461.1047 1465.3923 1470.5100 1476.6529 1478.0472 1481.2426 1485.9282 1490.6487 1589.5070 1591.5958 1599.7906 1606.1973 1613.4080 2848.2184 2862.3540 2931.0724 2978.8014 2985.6151 3013.6181 3024.7125 3032.9379 3043.6270 3059.3587 3073.0189 3078.8890 3088.0509 3098.2449 3123.8437 3126.9401 3135.1598 3135.4543 3150.4786 3154.9428 3160.8090 3161.1870 3164.9465 3174.0654 3174.7461 3452.7866 6.2241 4.4537 6.3971 4.3886 4.2645 4.1219 4.4551 4.3429 4.6288 2.7139 5.0157 3.2136 5.7450 2.9404 4.1379 1.5803 5.3521 3.2411 3.3922 2.6944 3.7647 5.0655 3.2770 2.2946 4.3844 4.5515 4.1553 5.0333 2.3472 2.3351 2.8601 2.9195 1.7937 2.0967 2.4515 3.4666 3.1251 5.7988 6.2297 6.3732 6.4224 5.8310 5.9880 6.9857 1.8876 1.8747 2.0455 3.0791 1.7756 1.1510 2.4308 1.8570 3.0684 1.2491 1.2625 2.2951 1.5087 3.3212 2.2324 1.7173 1.7685 2.0358 2.6520 1.4050 1.5555 4.4494 4.8442 1.3557 1.3222 1.6336 3.5255 2.2183 2.1761 2.1756 2.6046 2.1133 1.5925 2.5254 1.7491 2.0413 1.6099 2.9292 1.6507 1.0865 1.5528 1.5940 2.2266 1.1594 1.9109 1.7330 1.1597 1.2652 1.1801 1.1971 1.2765 1.3681 1.3404 1.3426 1.3983 1.3907 1.4279 1.3462 1.3167 8.4669 8.6000 1.3634 1.2249 2.1905 2.2275 1.0936 1.0928 1.0975 1.0815 1.0621 2.1585 2.1758 1.0836 1.0693 1.0705 6.2405 6.2875 7.8979 6.0470 6.5074 1.0709 1.0706 1.0698 1.0566 1.0396 1.0917 1.0591 1.0957 1.0877 1.0913 1.0582 1.0998 1.0995 1.1065 1.0848 1.0851 1.0891 1.0893 1.0932 1.0932 1.1113 1.0972 1.0964 1.0969 1.0973 1.0646 0.0001 0.0008 0.0027 0.0027 0.0042 0.0053 0.0086 0.0090 0.0119 0.0102 0.0203 0.0175 0.0437 0.0309 0.0802 0.0366 0.1430 0.0924 0.1077 0.0975 0.1557 0.2315 0.1619 0.1244 0.2690 0.3060 0.3111 0.4125 0.2018 0.2169 0.2739 0.2839 0.2270 0.2745 0.3496 0.5377 0.5136 1.0615 1.3020 1.4240 1.4412 1.4336 1.5508 1.9641 0.5497 0.5563 0.6404 0.9942 0.6098 0.3958 0.8642 0.7043 1.1824 0.5416 0.5539 1.0117 0.7077 1.5867 1.0970 0.8933 0.9291 1.0870 1.4576 0.7997 0.8923 2.5706 2.8014 0.7958 0.7796 0.9716 2.1345 1.3751 1.3575 1.3633 1.7411 1.4483 1.0997 1.7783 1.2385 1.4515 1.1892 2.2486 1.3320 0.8799 1.2597 1.3145 1.8450 0.9713 1.6103 1.5040 1.0609 1.1671 1.1008 1.1420 1.2461 1.3708 1.3598 1.3716 1.4869 1.4823 1.5418 1.4662 1.4514 9.4871 9.6594 1.5362 1.4021 2.6455 2.7039 1.3460 1.3686 1.3804 1.3683 1.3532 2.7730 2.8006 1.4008 1.3910 1.4015 9.2895 9.3841 11.9093 9.1916 9.9804 5.1186 5.1680 5.4152 5.5241 5.4601 5.8414 5.7090 5.9381 5.9368 6.0179 5.8878 6.1427 6.1775 6.2582 6.2373 6.2510 6.3070 6.3096 6.3931 6.4113 6.5412 6.4602 6.4706 6.5111 6.5163 7.4778 0.3261 0.4666 0.2813 0.0586 0.3638 0.0170 0.1594 0.6362 0.1833 1.7724 0.0857 0.8706 0.9372 0.4470 2.7057 1.1566 3.4639 0.2941 1.5616 1.9256 0.2812 1.1222 0.3872 0.6004 6.4806 48.7038 0.3157 35.6279 2.2760 6.8579 0.3840 0.6065 48.3215 78.4897 3.4317 2.9456 18.3395 1.5914 38.1299 0.5112 0.1128 72.6096 23.5750 9.6015 55.6080 48.0892 12.8561 51.0056 44.1538 6.9102 12.4641 15.8682 8.5103 0.9997 0.1061 0.7203 4.2082 10.6246 12.9269 1.8030 6.8947 9.0916 46.8405 0.9210 0.3083 1.1388 1.3634 2.8444 0.1201 3.8463 56.0063 45.0426 9.8424 9.7257 8.4606 18.5230 0.1327 6.7333 6.9419 14.8687 11.6521 172.4894 71.2731 6.0826 55.3159 11.4772 32.5605 0.4146 11.6754 12.5074 18.3453 26.9491 3.1005 0.4511 14.6650 11.4924 0.1759 0.9859 20.3896 33.3479 7.4255 2.0787 4.5227 0.1252 0.9784 7.9005 12.2032 5.3594 22.7102 17.7490 5.4415 18.7737 2.0405 1.9124 29.0894 28.3977 21.8014 10.6303 31.6838 2.4775 0.2031 115.0799 8.0840 29.6080 69.0021 151.3350 64.5539 56.8419 14.2780 15.9317 34.1658 45.6194 17.9839 13.0353 13.9650 48.0624 51.8978 12.9813 0.2935 1.2007 7.3706 18.5204 24.7951 15.1637 9.6415 19.2017 16.7880 15.1960 7.7820 48.6919 17 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 1 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