Gaussian 09 GINC-KIMIK2075 CBGUSER 000262657 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.2662999999998 0 1 AuxInfo=1/0/N:18,19,13,14,27,21,20,17,15,22,23,24,25,12,9,10,5,6,16,26,8,7,3,11,4,2,1/E:(1,2)(3,4)(10,11)(12,13)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s7;s5;s6;s1s8;s9s10;s5;s6;s7;s11;s8;s9;s10;s15;s17s20;s16;s16;s22;s23;s2s24s25;s2;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16173.inp" -scrdir="/scratch/" chk=000262657.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262657 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 27 4 11 26 27 4 5 6 7 9 13 10 14 8 15 11 17 12 18 12 19 16 28 29 30 31 32 33 34 20 35 22 23 21 36 37 38 39 40 41 42 21 43 44 24 45 25 46 26 47 26 48 49 50 51 1.4014 1.4084 1.3761 1.4482 1.4592 1.4109 1.411 1.383 1.4107 1.4949 1.4106 1.4949 1.46 1.4356 1.3864 1.4353 1.3996 1.4961 1.3997 1.4961 1.4477 1.0897 1.0994 1.1003 1.0987 1.0992 1.0997 1.0992 1.361 1.0878 1.4124 1.4064 1.3612 1.0897 1.0973 1.0993 1.0995 1.0973 1.0995 1.0992 1.4489 1.0882 1.0885 1.3873 1.094 1.3957 1.0932 1.4116 1.0877 1.4009 1.0846 1.0937 1.098 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 26 4 4 5 1 1 3 3 3 9 3 3 10 4 4 8 7 7 11 5 5 12 6 6 12 1 1 8 9 9 10 5 5 5 29 29 30 6 6 6 32 32 33 7 7 20 11 11 22 8 8 21 9 9 9 37 37 38 10 10 10 40 40 41 15 15 21 17 17 20 16 16 24 16 16 25 22 22 26 23 23 26 2 2 24 2 2 2 49 49 50 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 11 27 5 6 6 3 7 7 9 13 13 10 14 14 8 15 15 11 17 17 12 18 18 12 19 19 8 16 16 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 20 35 35 22 23 23 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 20 44 44 24 45 45 25 46 46 26 47 47 26 48 48 24 25 25 49 50 51 50 51 51 107.3591 117.9211 119.5021 119.3118 121.1779 115.3623 109.6374 134.9981 119.0816 120.9736 119.9405 119.0409 121.1855 119.7736 106.8689 133.3419 119.7891 106.8774 119.1883 133.9343 119.6249 120.9319 119.4432 119.6635 120.9117 119.4248 109.2572 114.8591 135.8835 121.4025 119.3017 119.2958 110.8879 113.0783 111.6136 106.9393 107.6359 106.3734 111.3496 113.3163 111.0541 106.4446 107.5574 106.7928 118.8437 118.3748 122.7814 120.1135 120.4855 119.401 119.0837 118.3547 122.5615 112.5947 111.29 111.1561 107.0508 107.0664 107.4064 112.591 111.1521 111.3188 107.0529 107.0561 107.3916 121.4809 121.1814 117.3376 121.6142 121.0936 117.2922 120.6387 119.5704 119.7909 120.9152 119.3157 119.7691 118.785 121.7697 119.4454 118.5065 119.8605 121.633 112.6037 125.6427 121.7535 110.3366 101.7429 110.339 110.9864 111.9985 110.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 27 27 26 26 26 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 3 3 3 9 9 9 3 3 14 14 3 3 3 10 10 10 4 4 15 15 4 4 8 8 7 7 17 17 7 7 11 11 5 5 18 18 5 5 5 12 12 12 6 6 19 19 6 6 6 12 12 12 1 1 8 8 7 7 35 35 11 11 23 23 11 11 22 22 8 8 36 36 15 15 43 43 16 16 45 45 16 16 46 46 22 22 47 47 23 23 48 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 11 11 26 26 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 8 8 8 8 15 15 15 15 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 18 18 12 12 12 12 19 19 19 19 19 19 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 7 8 16 24 25 49 50 51 1 7 1 7 9 13 9 13 10 14 10 14 8 15 8 15 12 18 12 18 29 30 31 29 30 31 12 19 12 19 32 33 34 32 33 34 11 17 11 17 20 35 20 35 1 16 1 16 21 36 21 36 10 28 10 28 37 38 39 37 38 39 9 28 9 28 40 41 42 40 41 42 22 23 22 23 21 43 21 43 24 45 24 45 25 46 25 46 20 44 20 44 17 44 17 44 26 47 26 47 26 48 26 48 2 25 2 25 2 24 2 24 179.6021 0.0671 -0.0685 179.7982 179.8874 -0.1173 -62.1025 -179.9528 62.1912 -73.0521 106.3285 107.975 -72.6444 -177.8708 1.3777 1.0824 -179.6691 177.8926 -2.0454 -1.0626 178.9994 -0.0402 179.8546 -179.4459 0.4489 -0.4957 179.4276 -179.7521 0.1712 -108.5464 11.5586 131.4535 70.6957 -169.1993 -49.3044 0.4568 -179.5995 -179.6043 0.3393 -127.5761 -7.6127 112.5875 52.4864 172.4498 -67.35 -0.0024 -179.9884 -179.9142 0.0998 -179.962 -0.0625 -0.078 179.8214 0.0437 -179.7824 -179.9732 0.2006 -0.0409 179.9778 179.9776 -0.0036 -0.0932 179.9757 179.9823 0.0512 -177.0873 -56.887 62.7871 2.8362 123.0365 -117.2894 0.1128 -179.9561 -179.8317 0.0994 177.503 -62.394 57.278 -2.5533 117.5498 -122.7782 176.3821 -3.6739 -3.7988 176.1452 -0.0005 179.9413 -179.8953 0.0465 179.9704 -0.0095 0.0259 -179.9541 -179.9909 -0.0304 -0.0465 179.914 -0.038 179.9964 179.9424 -0.0232 0.0613 -179.9719 -179.8826 0.0842 0.0018 179.9997 179.9817 -0.0203 0.0385 179.9787 -179.9219 0.0183 179.9857 -0.0098 -0.0124 179.9922 179.995 -0.0102 0.0559 -179.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18245 LenP2D= 55766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.89D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00215 0.00647 0.00819 0.00952 0.01054 0.01412 0.01502 0.01506 0.01525 0.01617 0.01719 0.01740 0.01802 0.01820 0.01835 0.01837 0.01896 0.01924 0.01970 0.01987 0.02005 0.02007 0.02039 0.02048 0.02052 0.02065 0.02076 0.02090 0.02095 0.02102 0.02113 0.02118 0.02151 0.02185 0.02324 0.02402 0.02619 0.07061 0.07142 0.07148 0.07162 0.07185 0.07188 0.07278 0.07336 0.09935 0.10599 0.12817 0.15829 0.15968 0.15982 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16012 0.16019 0.16030 0.16065 0.16128 0.16170 0.16177 0.16449 0.21951 0.22009 0.22397 0.22957 0.23456 0.23670 0.24189 0.24511 0.24682 0.24915 0.24978 0.24995 0.24999 0.25011 0.25063 0.25123 0.25398 0.27216 0.29249 0.30701 0.32252 0.32760 0.32836 0.32915 0.32995 0.33672 0.33700 0.33739 0.33752 0.33760 0.33773 0.33776 0.33821 0.33837 0.33902 0.33981 0.33985 0.34339 0.34381 0.34391 0.34497 0.34731 0.34852 0.34988 0.35033 0.35059 0.35084 0.35409 0.35738 0.36462 0.37182 0.37465 0.38401 0.38563 0.38916 0.39725 0.40845 0.41244 0.41443 0.41970 0.42776 0.43228 0.44336 0.44778 0.45164 0.45292 0.45637 0.46285 0.46900 0.47219 0.47809 0.48629 0.50565 0.50744 0.51920 RFO step: Lambda=-5.11816313D-08. 1 2 3 0.00099644 0.00000144 0.00000000 0.00000138 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.66871 2.66905 2.65178 2.76788 2.78813 2.70963 2.70683 2.65420 2.68926 2.87284 2.69322 2.87283 2.77338 2.71110 2.67212 2.71239 2.67262 2.87218 2.66945 2.87100 2.75167 2.07417 2.08606 2.08252 2.09258 2.08914 2.07970 2.09419 2.63066 2.06951 2.70036 2.69177 2.63483 2.06640 2.08528 2.09311 2.09006 2.08520 2.09338 2.09079 2.72901 2.07069 2.07077 2.65047 2.06535 2.66171 2.06762 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2.06953 2.70038 2.69175 2.63476 2.06643 2.08529 2.09308 2.09012 2.08521 2.09338 2.09081 2.72912 2.07070 2.07077 2.65046 2.06537 2.66175 2.06762 2.67946 2.06772 2.67964 2.06773 2.09283 2.07839 2.09285 1.91762 2.05110 2.07977 2.08965 2.11373 2.05924 1.87772 2.34554 2.07946 2.11228 2.09136 2.07730 2.12766 2.07795 1.88248 2.29775 2.10283 1.86763 2.07804 2.33742 2.07796 2.11758 2.08756 2.07962 2.11257 2.09078 1.87925 2.02620 2.37763 2.13779 2.07224 2.07315 1.94246 1.94896 1.94394 1.88710 1.87267 1.86494 1.93468 1.95314 1.94983 1.88673 1.86022 1.87520 2.07143 2.09390 2.11784 2.12614 2.10369 2.05335 2.07815 2.11494 2.09001 1.93570 1.95128 1.95043 1.87655 1.88285 1.86323 1.93730 1.95005 1.95206 1.87690 1.88278 1.86079 2.11349 2.09458 2.07510 2.12179 2.08736 2.07404 2.11530 2.09892 2.06863 2.12199 2.07444 2.08674 2.09836 2.11483 2.06996 2.08872 2.08076 2.11370 2.01487 2.17971 2.08860 1.94281 1.83488 1.94322 1.91465 1.91233 1.91455 3.11101 0.00359 0.00354 3.13225 -3.13791 -0.00037 -1.06999 3.14132 1.06935 -1.03082 2.06519 2.11965 -1.06752 -3.13856 -0.01094 -0.00598 3.12164 3.11151 -0.05530 -0.02102 3.09536 -0.00904 3.11544 -3.10841 0.01607 0.02445 -3.13156 -3.10335 0.02383 -2.52928 -0.41855 1.66497 0.59825 2.70898 -1.49069 0.02905 -3.13462 -3.08806 0.03147 -2.33219 -0.22447 1.87907 0.78418 2.89190 -1.28775 0.01122 -3.11726 -3.11553 0.03917 3.13734 -0.00969 -0.02316 3.11300 -0.00893 -3.13380 3.11675 -0.00812 -0.02538 3.10163 3.13362 -0.02255 -0.01650 3.12884 3.13925 0.00140 3.04727 -1.14170 0.94563 -0.10881 1.98540 -2.21045 -0.01071 3.12714 -3.13051 0.00734 3.05415 -1.13411 0.95038 -0.10965 1.98527 -2.21342 2.94437 -0.19145 -0.21497 2.93240 -0.00600 3.13933 3.14111 0.00324 3.13761 -0.03226 -0.00959 3.10372 -3.14070 -0.00370 0.00643 -3.13976 -0.00333 3.13832 -3.13056 0.01110 0.01992 -3.12174 -3.12537 0.01616 0.00402 3.13654 -3.10977 0.02274 0.00230 3.13884 -3.13467 0.00187 -3.14043 0.00499 0.01001 -3.12775 3.13771 -0.00810 0.00127 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.006183 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 27 4 11 26 27 4 5 6 7 9 13 10 14 8 15 11 17 12 18 12 19 16 28 29 30 31 32 33 34 20 35 22 23 21 36 37 38 39 40 41 42 21 43 44 24 45 25 46 26 47 26 48 49 50 51 1.4122 1.4124 1.4033 1.4647 1.4754 1.4339 1.4324 1.4045 1.4231 1.5202 1.4252 1.5202 1.4676 1.4346 1.414 1.4353 1.4143 1.5199 1.4126 1.5193 1.4561 1.0976 1.1039 1.102 1.1073 1.1055 1.1005 1.1082 1.3921 1.0951 1.429 1.4244 1.3943 1.0935 1.1035 1.1076 1.106 1.1034 1.1078 1.1064 1.4441 1.0958 1.0958 1.4026 1.0929 1.4085 1.0941 1.4179 1.0942 1.418 1.0942 1.1075 1.0998 1.1075 -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 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 4 26 4 4 5 1 1 3 3 3 9 3 3 10 4 4 8 7 7 11 5 5 12 6 6 12 1 1 8 9 9 10 5 5 5 29 29 30 6 6 6 32 32 33 7 7 20 11 11 22 8 8 21 9 9 9 37 37 38 10 10 10 40 40 41 15 15 21 17 17 20 16 16 24 16 16 25 22 22 26 23 23 26 2 2 24 2 2 2 49 49 50 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 11 27 5 6 6 3 7 7 9 13 13 10 14 14 8 15 15 11 17 17 12 18 18 12 19 19 8 16 16 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 20 35 35 22 23 23 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 20 44 44 24 45 45 25 46 46 26 47 47 26 48 48 24 25 25 49 50 51 50 51 51 109.8726 117.5183 119.1675 119.7263 121.1042 117.9877 107.5852 134.3869 119.1443 121.0411 119.8097 119.0231 121.9075 119.054 107.8592 131.6463 120.4877 107.0048 119.0595 133.9302 119.0614 121.32 119.6134 119.1545 121.0388 119.7945 107.6741 116.0931 136.2268 122.4834 118.7319 118.7843 111.2894 111.679 111.3712 108.1228 107.2893 106.8617 110.848 111.9072 111.7145 108.1013 106.5826 107.4445 118.6828 119.9759 121.3406 121.8238 120.5289 117.6466 119.0697 121.1878 119.7373 110.9085 111.7919 111.754 107.5165 107.8842 106.7567 110.999 111.7278 111.8453 107.5384 107.8762 106.6164 121.0926 120.0066 118.9005 121.5711 119.5888 118.8401 121.1978 120.2625 118.5204 121.5826 118.8545 119.5624 120.2276 121.167 118.6035 119.6738 119.2187 121.1069 115.4431 124.888 119.6686 111.3158 105.1307 111.339 109.7011 109.5675 109.6952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 4 4 27 27 26 26 26 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 3 3 3 9 9 9 3 3 14 14 3 3 3 10 10 10 4 4 15 15 4 4 8 8 7 7 17 17 7 7 11 11 5 5 18 18 5 5 5 12 12 12 6 6 19 19 6 6 6 12 12 12 1 1 8 8 7 7 35 35 11 11 23 23 11 11 22 22 8 8 36 36 15 15 43 43 16 16 45 45 16 16 46 46 22 22 47 47 23 23 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 11 11 26 26 27 27 27 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 8 8 8 8 15 15 15 15 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 18 18 12 12 12 12 19 19 19 19 19 19 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 7 8 16 24 25 49 50 51 1 7 1 7 9 13 9 13 10 14 10 14 8 15 8 15 12 18 12 18 29 30 31 29 30 31 12 19 12 19 32 33 34 32 33 34 11 17 11 17 20 35 20 35 1 16 1 16 21 36 21 36 10 28 10 28 37 38 39 37 38 39 9 28 9 28 40 41 42 40 41 42 22 23 22 23 21 43 21 43 24 45 24 45 25 46 25 46 20 44 20 44 17 44 17 44 26 47 26 47 26 48 26 48 2 25 2 25 2 24 2 178.2483 0.2246 0.1957 179.4546 -179.7842 -0.018 -61.3058 179.9844 61.2696 -59.0504 118.3131 121.4583 -61.1782 -179.8343 -0.641 -0.3502 178.843 178.2759 -3.1694 -1.2053 177.3494 -0.5408 178.4958 -178.0986 0.938 1.409 -179.431 -177.7943 1.3657 -144.8022 -23.8615 95.5281 34.3857 155.3264 -85.284 1.6728 -179.605 -176.9237 1.7985 -133.616 -12.8531 107.6739 44.9383 165.7012 -73.7718 0.6613 -178.5961 -178.5032 2.2393 179.7391 -0.5672 -1.3251 178.3686 -0.5185 -179.5564 178.5803 -0.4576 -1.4502 177.7167 179.5357 -1.2973 -0.9462 179.27 179.8792 0.0954 174.4 -65.6176 53.976 -6.4445 113.5379 -126.8686 -0.6212 179.1625 -179.3596 0.424 174.9542 -65.017 54.416 -6.3316 113.6971 -126.8699 168.7317 -10.9338 -12.289 168.0455 -0.3414 179.8754 179.9693 0.1861 179.7759 -1.8415 -0.5493 177.8332 -179.9533 -0.2137 0.3675 -179.8928 -0.1905 179.8133 -179.3697 0.634 1.1376 -178.8661 -179.0768 0.9194 0.2303 179.7109 -178.1797 1.3008 0.1323 179.8461 -179.6056 0.1083 -179.9349 0.2859 0.5714 -179.2078 179.7791 -0.4639 0.0707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2662999999998 AuxInfo=1/0/N:18,19,13,14,27,21,20,17,15,22,23,24,25,12,9,10,5,6,16,26,8,7,3,11,4,2,1/E:(1,2)(3,4)(10,11)(12,13)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s7;s5;s6;s1s8;s9s10;s5;s6;s7;s11;s8;s9;s10;s15;s17s20;s16;s16;s22;s23;s2s24s25;s2;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2805561 0.1043126 0.0872150 -9.94615 -9.90984 -9.90654 -9.90596 -9.90491 -9.90379 -9.90176 -9.90154 -9.90149 -9.90128 -9.90102 -9.90094 -9.90056 -9.89963 -9.89816 -9.89805 -9.89691 -9.88742 -9.88289 -9.88261 -9.87843 -9.87732 -1.01684 -0.97969 -0.79123 -0.78492 -0.78108 -0.72873 -0.72479 -0.70834 -0.69759 -0.68702 -0.67946 -0.65894 -0.65637 -0.64236 -0.62648 -0.59851 -0.57377 -0.57129 -0.56444 -0.55380 -0.54375 -0.52120 -0.49748 -0.49149 -0.48255 -0.45826 -0.45339 -0.44398 -0.42583 -0.42383 -0.42100 -0.42015 -0.40435 -0.40143 -0.39593 -0.38922 -0.38376 -0.37848 -0.37732 -0.37716 -0.36378 -0.35774 -0.35286 -0.35133 -0.34831 -0.34507 -0.34325 -0.33706 -0.33508 -0.33068 -0.32541 -0.32367 -0.31635 -0.31364 -0.30959 -0.29465 -0.29001 -0.28625 -0.28307 -0.28199 -0.27627 -0.24719 -0.23351 -0.22759 -0.21325 -0.20433 -0.19433 -0.15490 -0.07662 -0.03414 -0.02891 -0.02735 -0.01933 0.00680 0.03638 0.05164 0.08032 0.08579 0.08876 0.09257 0.09442 0.10655 0.10793 0.11492 0.11661 0.11708 0.12435 0.12755 0.13066 0.13643 0.13932 0.14482 0.14638 0.14969 0.15275 0.15647 0.16047 0.16202 0.16508 0.16709 0.17681 0.18052 0.18256 0.19040 0.19294 0.19472 0.19804 0.20161 0.20556 0.21219 0.21626 0.21721 0.22639 0.22698 0.22788 0.23311 0.23648 0.24153 0.24906 0.25135 0.26057 0.26871 0.27454 0.27778 0.28456 0.28926 0.29041 0.29658 0.29985 0.30429 0.30496 0.30960 0.31060 0.31419 0.31772 0.32729 0.32951 0.33072 0.33414 0.34119 0.35234 0.35311 0.36237 0.36729 0.36875 0.37604 0.38106 0.38495 0.38607 0.38929 0.39344 0.39861 0.40400 0.41078 0.41261 0.41771 0.42024 0.42665 0.42874 0.43079 0.43565 0.43886 0.44399 0.44504 0.45012 0.45333 0.45429 0.45566 0.45935 0.46867 0.47936 0.48529 0.48967 0.50637 0.50697 0.51535 0.52179 0.52503 0.53031 0.53805 0.54630 0.57484 0.58576 0.59188 0.59793 0.60067 0.60702 0.62298 0.62827 0.63177 0.63811 0.65988 0.66552 0.67954 0.68210 0.68812 0.70752 0.72719 0.74184 0.75181 0.75780 0.76850 0.77314 0.77933 0.78741 0.79088 0.80008 0.84510 0.85849 0.86930 0.87291 0.88380 0.89148 0.91279 0.92409 0.92939 0.93990 0.95513 0.96309 0.98189 0.98294 0.99856 1.01681 1.02038 1.02848 1.03380 1.03822 1.04942 1.05977 1.06116 1.06996 1.07933 1.08725 1.09244 1.11322 1.12807 1.13484 1.15072 1.15604 1.16663 1.18078 1.18212 1.19222 1.19730 1.20195 1.23168 1.23706 1.25209 1.26066 1.26945 1.28471 1.29453 1.30528 1.32489 1.37410 1.38906 1.39952 1.41678 1.44115 1.45814 1.48177 1.57203 1.80169 1.85298 22.27774 22.41947 22.45820 22.51735 22.52140 22.57142 22.57558 22.57986 22.58444 22.60367 22.62351 22.65878 22.66531 22.67018 22.67373 22.68954 22.71191 22.74347 22.75217 22.75248 22.76812 22.78432 22.81591 22.83874 22.88741 41.56645 41.57010 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 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0.01091 0.02569 -0.00297 0.01277 0.00608 0.01710 0.00905 -0.01734 0.01420 -0.00506 -0.01304 0.02277 0.01466 -0.02415 0.01806 0.01932 -0.11550 0.01215 -0.00532 0.00181 -0.05924 -0.01914 0.00247 -0.00531 -0.03083 0.01560 0.01834 -0.00076 -0.06746 0.00700 -0.00121 0.00904 0.00143 -0.01800 -0.00681 -0.00276 0.00210 -0.00501 -0.00726 -0.00405 0.00019 0.00906 0.00182 0.00012 0.00353 -0.03406 0.00563 0.00089 -0.01419 -0.00309 -0.00204 -0.00264 0.02516 0.00843 -0.01908 -0.01534 0.04103 -0.00354 0.04814 -0.00152 0.01608 -0.02727 0.01199 -0.01059 -0.01231 0.04663 -0.03738 -0.03945 -0.03570 -0.00141 -0.00432 -0.00909 0.00305 -0.05155 0.00470 0.02214 0.00631 -0.07712 -0.01530 -0.01546 0.00533 -0.04061 -0.05700 -0.00797 0.03000 0.00528 0.00463 0.06877 -0.00812 -0.01714 -0.04971 -0.02649 -0.01465 0.04336 0.01947 -0.03168 0.01490 -0.04509 0.03824 -0.01059 0.03687 -0.04330 0.04552 -0.00116 0.01173 -0.00276 -0.03469 0.03683 0.06570 0.00469 0.03072 -0.06009 -0.01222 -0.01214 -0.04737 -0.03926 -0.03097 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-0.00275 -0.00016 0.00015 -0.00028 0.00074 0.00005 0.00058 0.00090 0.00105 -0.00106 0.00310 -0.00108 0.00258 0.00775 -0.00519 0.00077 -0.00008 -0.00409 0.01689 0.00157 -0.01811 0.01007 0.00248 0.03607 -0.03316 -0.01085 -0.00156 -0.00700 -0.01425 0.10859 0.00212 0.01450 0.01261 -0.01295 0.00566 0.02460 0.00636 0.01179 0.00509 -0.01972 0.00582 -0.00579 -0.00053 0.00448 0.00995 -0.06268 0.00439 -0.04948 0.00291 -0.03167 -0.00642 0.01667 -0.00436 0.04632 -0.00413 -0.06234 -0.06860 0.02819 -0.04197 0.08216 0.05409 0.01548 -0.00008 -0.02861 -0.09704 0.00315 -0.06842 0.04811 -0.03553 0.02959 0.07668 -0.01662 -0.02000 -0.09676 -0.23210 -0.21956 0.08903 0.53461 0.36986 -0.97891 -0.12555 -0.01359 -0.01001 0.21032 0.28683 -0.03290 0.10112 0.09872 0.12611 0.13529 -0.17559 0.13136 -0.06990 -0.15307 0.22696 0.08840 -0.33862 0.23590 0.10355 -1.71949 0.21333 -0.07258 0.04889 -0.71842 -0.24559 -0.02550 -0.07953 -0.31186 0.07500 0.03698 -0.03251 -0.42930 0.03639 -0.05713 0.05726 0.03556 -0.05797 -0.07762 -0.01953 0.02633 -0.04229 -0.05091 0.00126 0.10646 -0.02279 0.01759 0.02416 -0.01560 -0.12081 0.00462 0.00048 -0.05596 -0.02285 0.01691 -0.01271 0.10406 0.09839 -0.08636 -0.08704 0.17223 -0.06275 0.23871 -0.01471 -0.00269 -0.11958 0.04147 0.00671 -0.02815 0.12965 -0.08089 -0.03246 -0.13038 -0.03957 -0.00326 0.01568 -0.01132 -0.10597 -0.00194 0.10876 0.03478 -0.23322 -0.07992 -0.07988 -0.00480 -0.09997 -0.05047 -0.04488 0.04779 0.05894 0.00009 0.11210 -0.03290 -0.02251 -0.06111 -0.06660 -0.03761 0.12088 -0.02552 -0.04711 0.10073 -0.06375 0.31242 -0.08127 -0.03759 -0.08774 -0.00473 -0.04557 0.03015 0.09725 -0.11416 0.09399 0.05617 -0.01164 0.00511 0.00260 0.03871 -0.14400 0.21067 -0.17648 0.09692 -0.35841 0.50970 -0.32163 -0.35223 0.16021 -0.01123 0.44568 0.87159 -1.02117 0.25570 0.41246 -0.04748 -0.02994 0.13194 -0.30968 -0.08339 0.07286 -0.11467 -0.02477 -0.07500 0.09156 -0.02864 -0.00814 0.20750 0.27543 -0.18202 0.15811 -0.64121 -1.75505 -0.06152 -0.14801 0.47374 -0.97473 0.14188 0.07113 -0.03916 -0.06855 0.04281 -0.03006 -0.05810 -0.14770 -0.09266 0.09751 -0.05531 0.09294 -0.11836 0.10422 0.00653 0.15239 -0.02139 0.04187 0.10180 -0.04146 0.17170 0.04268 0.04849 -0.04740 -0.01461 -0.10627 0.10776 -0.03749 0.41654 0.05181 -0.00090 0.00530 -0.00261 -0.10420 -0.14412 0.00666 -0.00454 -0.01521 0.01530 0.00216 -0.00003 -0.00017 -0.00050 0.00038 0.00187 0.00233 0.00564 -0.01624 0.00298 -0.00352 -0.00478 0.01470 0.00504 -0.00087 -0.00079 -0.03360 0.03762 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -0.4781 1.4952 0.0663 1.5711 -141.4572 -140.2127 -157.5957 8.2477 1.9342 3.3504 4.9647 6.2092 -11.1739 8.2477 1.9342 3.3504 31.6095 -32.3853 19.8555 68.8420 80.8359 3.4597 -24.4609 10.5496 5.2637 1.1192 -11217.5686 -3454.4395 -1549.2866 361.1505 -127.4012 195.2716 -207.5318 -211.1547 -294.5768 -2096.2511 -2217.9193 -924.6140 -34.8685 -52.5013 -17.9268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2662999999998 AuxInfo=1/0/N:18,19,13,14,27,21,20,17,15,22,23,24,25,12,9,10,5,6,16,26,8,7,3,11,4,2,1/E:(1,2)(3,4)(10,11)(12,13)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s7;s5;s6;s1s8;s9s10;s5;s6;s7;s11;s8;s9;s10;s15;s17s20;s16;s16;s22;s23;s2s24s25;s2;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2776179 0.1023306 0.0834953 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18127 LenP2D= 55280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.23D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1115.54944996803 -1115.71350315918 -0.164053191148 -1115.90746982365 -0.193966664479 -1115.89163671884 0.015833104811 -1115.98965226175 -0.098015542906 -1115.99490141526 -0.005249153508 -1115.99683253488 -0.001931119621 -1115.99722897880 -0.000396443918 -1115.99726681566 -0.000037836863 -1115.99757870257 -0.000311886910 -1115.99760017482 -0.000021472250 -1115.99759701084 0.000003163982 -1115.99760066165 -0.000003650807 -1115.99760077978 -0.000000118134 -1115.99760078479 -0.000000005007 -1115.99760078540 -0.000000000614 -1115.99760078548 -0.000000000075 -1115.99760078554 -0.000000000061 -1115.99760079 18 1.111558204090e+03 -7.201338862386e+03 2.671324962597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. -1.88086955e-01 5.88245287e-01 2.60768505e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 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 1 1 0.002501853 -0.008833864 -0.001334133 0.012597779 -0.000224264 0.000601603 -0.002625811 -0.003298119 -0.000904562 -0.009135692 0.010736471 0.000545726 -0.000056458 0.002407925 0.000366188 -0.000830715 -0.000686645 0.000029139 0.004036682 -0.008279414 -0.000906351 -0.004486449 -0.011859482 -0.001154908 -0.002834012 0.002881189 0.001835345 -0.004916268 0.002359102 -0.001301520 0.014755234 0.017384462 0.002725652 -0.000713552 -0.000421112 -0.000421147 0.009584790 -0.003010665 0.007610877 0.006550433 -0.003808345 -0.009540769 -0.011229890 0.024661574 0.002264293 -0.011146273 -0.007159628 -0.001129157 0.015730806 0.022481305 0.002740341 -0.002484179 0.002838603 0.007908963 -0.004394446 0.000939223 -0.007371975 0.012548304 -0.020429855 -0.001765918 -0.015674282 -0.019193989 -0.002363941 0.001797114 -0.011236704 -0.000884666 -0.007348810 0.007713180 0.000177430 -0.003319489 -0.000905363 -0.000277668 -0.000105900 0.003252290 0.000247465 0.006597373 -0.010483388 -0.000068391 0.011541013 -0.007520140 0.000229601 -0.003997780 0.002325747 0.000231110 -0.002702969 -0.001970130 0.005208246 -0.000792696 -0.000671417 -0.001192183 -0.000925545 0.003672590 0.003453910 -0.002193486 0.002781934 -0.004138048 0.000602256 -0.000270450 0.002510092 -0.003717218 -0.003190838 -0.003824446 -0.005672772 -0.001775532 -0.000200425 0.000582097 -0.006437684 -0.001027895 -0.003509853 0.001393104 -0.002456435 0.000642377 -0.002299843 0.004938192 0.003147553 0.002907397 0.003871843 -0.002750604 0.002196665 0.002734953 0.001809061 0.001451122 -0.005196150 -0.000617747 -0.003808901 -0.004070729 -0.004274803 -0.003492256 -0.000464427 0.003630022 -0.003851711 -0.000324060 0.003013839 0.002920596 0.000920894 -0.000363233 -0.000274447 -0.000079381 0.003829243 -0.000778925 0.000191457 0.001007153 0.006192045 0.000279058 -0.002242265 0.007439466 -0.005057494 0.001293723 0.008176278 0.000404614 -0.002735508 0.007060842 0.005429784 0.024661574 0.006273915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.01115306619 -1116.01118571592 -0.000032649737 -1116.01118563546 0.000000080465 -1116.01118577614 -0.000000140679 -1116.01118581056 -0.000000034427 -1116.01118581675 -0.000000006187 -1116.01118581733 -0.000000000579 -1116.01118581736 -0.000000000025 -1116.01118581731 0.000000000047 -1116.01118582 9 1.110281269232e+03 -7.147243344134e+03 2.645001139884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 V V V -18.825165 -18.793340 -9.963441 -9.956597 -9.952669 -9.951702 -9.918339 -9.913507 -9.911239 -9.910816 -9.909257 -9.908375 -9.907894 -9.907454 -9.907337 -9.907047 -9.905277 -9.905253 -9.904970 -9.904279 -9.904120 -9.903027 -9.892364 -9.888214 -9.887459 -9.882963 -9.880591 -1.011485 -0.968382 -0.784041 -0.779683 -0.775869 -0.725003 -0.718462 -0.703302 -0.692725 -0.682397 -0.676244 -0.655670 -0.651383 -0.638753 -0.625972 -0.598044 -0.572177 -0.571374 -0.559885 -0.555115 -0.541502 -0.522547 -0.495606 -0.489358 -0.480759 -0.458321 -0.450883 -0.437996 -0.423056 -0.422649 -0.415131 -0.413246 -0.403647 -0.400442 -0.392927 -0.386037 -0.382915 -0.378023 -0.376421 -0.372363 -0.365224 -0.360569 -0.351559 -0.348818 -0.346083 -0.342583 -0.341818 -0.339271 -0.334087 -0.331897 -0.323972 -0.320959 -0.316496 -0.313163 -0.308295 -0.297940 -0.289607 -0.286182 -0.283261 -0.282034 -0.277686 -0.246518 -0.232760 -0.227166 -0.214248 -0.204868 -0.195299 -0.156112 -0.082658 -0.038011 -0.033860 -0.032960 -0.023617 0.003753 0.029280 0.043289 0.076675 0.084547 0.085228 0.089687 0.092571 0.100148 0.104822 0.106408 0.111235 0.114573 0.120772 0.125625 0.128505 0.132023 0.135591 0.138998 0.142898 0.145438 0.151839 0.156055 0.157668 0.158251 0.164070 0.165860 0.167600 0.176257 0.179533 0.184856 0.188773 0.193321 0.195162 0.198634 0.202687 0.206855 0.209947 0.212717 0.220855 0.227593 0.228843 0.230874 0.231218 0.238316 0.244774 0.253129 0.258868 0.261279 0.267286 0.269709 0.279019 0.284940 0.288789 0.290792 0.295126 0.296106 0.298336 0.301413 0.303041 0.308229 0.310979 0.318915 0.320154 0.328066 0.330621 0.335316 0.342849 0.347932 0.354905 0.357645 0.364725 0.367789 0.373113 0.375917 0.380329 0.385007 0.391001 0.395914 0.397506 0.401928 0.406401 0.409848 0.413442 0.418538 0.418745 0.421788 0.428026 0.428874 0.431764 0.439555 0.443017 0.446510 0.449971 0.452040 0.454383 0.460719 0.466480 0.472475 0.480394 0.495788 0.496839 0.503238 0.507232 0.515160 0.520243 0.539805 0.549996 0.555906 0.578031 0.581152 0.586123 0.594021 0.602636 0.608741 0.611321 0.622784 0.629463 0.643237 0.653729 0.661785 0.670497 0.677790 0.694782 0.709821 0.718709 0.739691 0.741205 0.765295 0.775998 0.777995 0.784720 0.789265 0.802620 0.845060 0.861690 0.864916 0.871369 0.879721 0.902452 0.908828 0.913797 0.924280 0.931321 0.944731 0.951525 0.976268 0.981246 0.998971 1.006462 1.011439 1.020042 1.024839 1.030088 1.037765 1.044064 1.054520 1.075243 1.082611 1.087151 1.095621 1.110636 1.121954 1.138264 1.140184 1.148477 1.159822 1.166740 1.176234 1.182419 1.191630 1.194666 1.218387 1.234542 1.243128 1.252270 1.257042 1.263111 1.279381 1.281141 1.302926 1.343680 1.367390 1.389522 1.397057 1.399702 1.420446 1.469623 1.517761 1.785031 1.833366 22.274190 22.411998 22.453730 22.510732 22.514679 22.568312 22.573750 22.576520 22.577262 22.598536 22.619505 22.645634 22.653106 22.659107 22.662737 22.677067 22.701363 22.725667 22.733217 22.739179 22.748979 22.762090 22.794746 22.812557 22.858212 41.556844 41.560385 29.115039 29.116512 15.956872 15.953424 15.953327 15.958327 15.953751 15.952071 15.951409 15.953284 15.954650 15.954707 15.954393 15.954341 15.954674 15.954314 15.954281 15.956029 15.956095 15.954904 15.954947 15.954202 15.953517 15.955839 15.955834 15.955363 15.955396 2.482653 2.541577 1.490702 1.572100 1.524383 1.638952 1.462558 1.725217 1.611456 1.605932 1.651690 1.635156 1.452481 1.384962 1.631961 1.611932 1.603522 1.524858 1.469862 1.559315 1.555706 1.616431 1.310712 1.477057 1.322105 1.575657 1.519543 1.162866 1.439512 1.357612 1.411496 1.159988 1.348713 1.254834 1.402792 1.127983 1.114317 1.303011 1.294359 0.911622 1.397501 1.100506 1.329552 1.053036 0.998801 1.370007 1.460206 1.163700 1.153971 1.095365 1.494197 1.591220 1.283983 1.279407 1.960226 1.462495 1.302734 1.440248 1.569326 1.403318 1.934471 1.278639 1.395169 1.181639 1.256937 1.541596 1.226516 1.470782 1.669945 1.375787 1.527133 1.500481 1.452892 1.607891 1.792623 1.889225 1.596385 1.108524 1.385897 1.323493 1.150889 1.303772 1.391833 1.746532 1.321590 1.484951 1.219373 1.299532 1.199149 1.570912 1.099014 1.142387 1.028456 0.939613 1.397668 1.125362 1.319898 1.195351 1.378296 1.438409 1.184448 1.388748 1.438502 1.370130 1.272623 1.084515 1.274282 1.348500 1.286718 1.515578 1.074814 1.187545 1.294461 1.327528 1.174219 1.149757 1.368136 1.367442 1.045981 1.327509 1.523157 1.325543 1.611422 1.597907 1.782830 1.319142 1.740676 1.795108 1.507032 1.791373 1.537486 1.586337 1.795458 1.686699 1.538605 1.707720 1.574647 1.615089 1.815998 1.587240 1.283610 1.502073 1.391508 2.007319 1.773152 2.106485 1.757992 1.726798 1.933737 1.557116 1.574361 1.856293 2.029199 2.130239 2.336299 2.266224 1.933775 1.970779 2.163590 1.796182 2.133032 1.759085 2.049296 1.996972 2.073059 1.880257 1.580939 1.734219 1.573529 1.984600 1.990859 2.195366 1.837310 2.170834 2.000400 2.255904 1.783402 1.930473 1.900547 2.251467 1.927514 1.797130 2.038792 2.485679 2.196889 1.858447 2.029344 2.885597 2.896907 2.298977 2.419830 2.877794 2.821545 2.262991 2.575896 2.238015 2.560193 2.399197 2.378076 2.104807 2.552672 2.498826 2.398912 2.394005 2.292026 2.430879 2.320968 2.458404 2.891909 2.735684 2.802091 2.903902 2.769709 2.726623 2.795627 2.816772 2.881290 2.887435 2.866870 2.949473 2.886990 2.810769 2.952228 2.870539 2.770116 2.810559 2.843450 2.787212 2.505765 2.978339 2.766757 2.698396 2.661894 2.817029 2.908600 2.981648 2.770500 2.701255 2.783266 2.696517 2.718934 2.641892 2.769256 2.725082 2.702057 2.906712 2.947185 2.885853 2.826268 2.880913 2.881827 2.871173 2.757547 2.899924 3.052556 2.904029 2.874372 2.742262 2.841278 3.004337 2.918024 2.962424 5.376982 5.483607 57.411962 57.409680 57.407504 57.394706 57.407978 57.409740 57.402568 57.405327 57.414881 57.406001 57.394317 57.409503 57.396734 57.394644 57.392809 57.401017 57.405167 57.397028 57.397897 57.396330 57.393849 57.401136 57.383239 57.383272 57.389705 105.841588 105.841193 1.110281269232D+03 PT13656.700S Wed Mar 7 09:30:25 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13240 0.85919 0.95386 0.91912 1.00597 1.20897 1.20530 0.17478 0.35917 0.44689 1.13228 0.85938 0.94384 0.89082 1.08930 1.05384 1.30761 0.29068 0.21317 0.47545 1.17424 0.81367 0.74706 0.43233 0.87806 0.84008 0.92867 0.03961 0.15471 -0.08270 1.17429 0.81365 0.75237 0.45409 0.80132 0.89469 0.87045 -0.06937 -0.03700 0.29836 1.17435 0.81372 0.75282 0.42257 0.88091 0.81527 0.90332 -0.02378 0.13610 -0.01597 1.17435 0.81372 0.75216 0.42704 0.88592 0.81236 0.90215 0.00021 0.14736 -0.02031 1.17425 0.81372 0.74417 0.47533 0.90552 0.92483 0.82076 -0.17818 -0.08151 0.21661 1.17422 0.81377 0.74352 0.43909 0.90424 0.92733 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27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13238 0.85923 0.95156 0.92066 0.99876 1.21623 1.20254 0.18236 0.36919 0.44339 1.13233 0.85936 0.94568 0.90104 1.08552 1.03660 1.30624 0.30552 0.21393 0.47707 1.17429 0.81375 0.74463 0.46502 0.86900 0.84090 0.90918 0.01694 0.15906 -0.09515 1.17434 0.81370 0.75176 0.46731 0.79134 0.88487 0.86685 -0.07471 -0.03115 0.28448 1.17440 0.81376 0.75008 0.46490 0.87589 0.81502 0.88054 0.01291 0.12238 -0.04257 1.17440 0.81377 0.74955 0.46559 0.88473 0.80859 0.87938 0.00357 0.16049 -0.03478 1.17428 0.81376 0.74442 0.48864 0.90252 0.91602 0.81638 -0.17203 -0.07214 0.22192 1.17427 0.81379 0.74362 0.46194 0.89707 0.91747 0.82048 -0.11609 -0.07718 0.21905 1.17438 0.81390 0.75207 0.40893 0.88601 0.81182 0.88542 -0.13138 0.06311 -0.03821 1.17438 0.81391 0.75227 0.40272 0.87587 0.81783 0.89030 -0.14475 0.07294 -0.04842 1.17434 0.81369 0.75848 0.41879 0.82684 0.84405 0.87726 -0.06747 0.02690 0.21252 1.17438 0.81392 0.75054 0.56831 0.89515 0.82065 0.90067 0.25964 0.26871 0.24871 1.17418 0.81425 0.72091 0.74287 0.91278 0.93044 0.89201 0.19251 0.25560 0.18431 1.17417 0.81426 0.71977 0.74796 0.93907 0.91347 0.88319 0.24798 0.20050 0.18008 1.17436 0.81397 0.75078 0.56214 0.94173 0.90751 0.76634 0.18241 0.07022 0.23438 1.17429 0.81388 0.74894 0.45524 0.89817 0.92051 0.80836 -0.13072 -0.24018 0.21088 1.17436 0.81400 0.74999 0.55677 0.94261 0.90191 0.77088 0.15618 0.04387 0.23781 1.17419 0.81429 0.72213 0.73625 0.92646 0.90816 0.89570 0.24841 0.22252 0.19571 1.17419 0.81428 0.72214 0.73689 0.90139 0.92459 0.90419 0.21767 0.23251 0.20737 1.17441 0.81414 0.75322 0.53486 0.91010 0.92875 0.76472 0.01675 0.09074 0.25497 1.17441 0.81411 0.75174 0.54577 0.90643 0.93010 0.76556 -0.00298 0.13379 0.24714 1.17436 0.81399 0.74979 0.55603 0.90887 0.93986 0.76696 0.03483 0.16875 0.24504 1.17436 0.81397 0.74780 0.57839 0.93585 0.91792 0.75864 0.12510 0.10626 0.23656 1.17434 0.81407 0.74733 0.55371 0.93916 0.90442 0.78593 0.14263 0.06757 0.24646 1.17431 0.81408 0.74328 0.54933 0.90371 0.93341 0.80108 0.00484 0.15409 0.28261 1.17447 0.81401 0.77492 0.32913 0.78354 0.93492 0.80874 -0.01451 -0.11638 0.19919 1.17435 0.81432 0.74841 0.68665 0.96958 0.70075 0.96483 0.22855 0.06094 0.18866 0.51817 0.24773 0.51224 0.26440 0.51063 0.24242 0.50721 0.25081 0.51025 0.26631 0.51079 0.23235 0.50828 0.26561 0.51455 0.24027 0.51793 0.25806 0.51275 0.25685 0.50833 0.26202 0.50915 0.26095 0.51265 0.25593 0.50816 0.26358 0.50908 0.26621 0.51600 0.25938 0.51602 0.26090 0.51920 0.26185 0.51370 0.22614 0.51180 0.23905 0.51575 0.24467 0.51166 0.26649 0.51304 0.24166 0.51170 0.26682 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 O O 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 H H -0.276312 -0.263295 0.102378 0.071222 0.132686 0.094707 0.166233 0.145579 0.373949 0.392952 0.114595 -0.700689 -0.819865 -0.820454 -0.403835 0.340633 -0.348389 -0.843821 -0.835250 -0.242668 -0.266076 -0.358489 -0.394854 -0.375614 -0.360727 0.311975 -0.537054 0.234097 0.223361 0.246951 0.241980 0.223445 0.256852 0.226106 0.245174 0.224004 0.230401 0.229647 0.229899 0.231421 0.228265 0.224712 0.224617 0.223087 0.218948 0.260161 0.249148 0.239573 0.221852 0.245296 0.221486 0.00000 -1.93164150e-01 6.22363110e-01 -1.06374387e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4910 1.5819 -0.0270 1.6566 -142.2121 -139.5035 -158.4234 8.5656 3.0085 5.2176 4.5009 7.2095 -11.7104 8.5656 3.0085 5.2176 13.5717 -24.9305 23.2910 74.9949 85.0451 -0.8528 -27.0917 10.1794 5.0262 -1.2785 -11682.6719 -3527.0304 -1578.8832 356.7586 -279.7941 185.2126 -358.6597 -411.0155 -499.5912 -2122.6180 -2294.0175 -934.9364 -70.4273 -101.2520 -33.6466 0 -1116.0111858 4.843E-9 1.898E-5 3.3462794,5.3600993,-8.7063787,6.3682955,2.236763,3.8791772 C01 [X(C25H24O2)] -0.1931641 0.6223631 -0.0106374 @ 0.000010154 0.000061591 -0.000000184 -0.000013175 -0.000018264 -0.000007358 0.000031724 0.000017393 -0.000012475 -0.000072483 -0.000071061 0.000072809 -0.000031001 -0.000006236 -0.000001561 -0.000012464 -0.000012518 -0.000011461 0.000033304 0.000049072 -0.000052356 -0.000033622 0.000029882 0.000018456 0.000001520 -0.000007654 0.000003643 0.000009202 -0.000005348 -0.000008478 0.000035009 -0.000068790 -0.000025429 0.000000822 0.000008644 0.000000401 0.000014345 0.000034834 0.000012818 0.000007763 -0.000006236 -0.000003387 0.000007292 -0.000037876 0.000011305 -0.000002263 0.000028904 0.000012564 0.000002175 -0.000037715 0.000000844 -0.000016612 -0.000007288 0.000003109 -0.000009321 -0.000003828 0.000003380 -0.000035526 0.000019611 0.000005804 0.000051136 0.000012499 0.000008086 0.000014162 0.000006294 -0.000003349 -0.000012778 -0.000002036 -0.000000931 -0.000018533 -0.000015114 -0.000002684 0.000006177 -0.000001153 -0.000000438 0.000022428 0.000027478 0.000005236 0.000003737 0.000028719 0.000000262 -0.000005746 -0.000003355 -0.000003268 -0.000002404 -0.000003296 -0.000008016 0.000008186 -0.000017189 -0.000012631 0.000005095 -0.000012452 0.000000725 -0.000000233 -0.000001426 0.000000345 -0.000001753 -0.000007887 0.000002729 -0.000002637 -0.000003437 0.000000149 0.000000030 0.000001538 0.000001781 0.000009859 0.000016048 0.000005921 -0.000007558 -0.000005555 -0.000002542 0.000011039 0.000004421 -0.000001237 -0.000004661 0.000012177 -0.000006506 -0.000000128 -0.000006430 -0.000000893 0.000001125 -0.000008438 -0.000004102 0.000000065 -0.000008301 -0.000001035 0.000009057 -0.000008058 0.000008973 -0.000005954 -0.000004463 0.000003685 -0.000000963 -0.000003214 0.000003248 0.000004370 0.000003915 -0.000001282 0.000006078 0.000008444 0.000002025 -0.000004286 0.000007919 -0.000004295 -0.000004153 0.000003857 -0.000005753 -0.000003757 0.000005618 -0.000002964 -0.000003843 0.000005763 -0.000003681 332.2662999999998 AuxInfo=1/0/N:18,19,13,14,27,21,20,17,15,22,23,24,25,12,9,10,5,6,16,26,8,7,3,11,4,2,1/E:(1,2)(3,4)(10,11)(12,13)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s7;s5;s6;s1s8;s9s10;s5;s6;s7;s11;s8;s9;s10;s15;s17s20;s16;s16;s22;s23;s2s24s25;s2;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000262657 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C25H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.2662999999998 0 1 AuxInfo=1/0/N:18,19,13,14,27,21,20,17,15,22,23,24,25,12,9,10,5,6,16,26,8,7,3,11,4,2,1/E:(1,2)(3,4)(10,11)(12,13)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s7;s5;s6;s1s8;s9s10;s5;s6;s7;s11;s8;s9;s10;s15;s17s20;s16;s16;s22;s23;s2s24s25;s2;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15607.inp" -scrdir="/scratch/" chk=000262657-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262657 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000065 0.094464 0.024218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.159925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2275.9497815690 318 744 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C25H24O2 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 0 332.2662999999998 AuxInfo=1/0/N:18,19,13,14,27,21,20,17,15,22,23,24,25,12,9,10,5,6,16,26,8,7,3,11,4,2,1/E:(1,2)(3,4)(10,11)(12,13)(15,16)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s7;s5;s6;s1s8;s9s10;s5;s6;s7;s11;s8;s9;s10;s15;s17s20;s16;s16;s22;s23;s2s24s25;s2;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2776179 0.1023306 0.0834954 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= 22155 NPrTT= 113214 LenC2= 18127 LenP2D= 55280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.23D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1115.59106040635 -1115.74430901070 -0.153248604349 -1115.91664501325 -0.172336002545 -1115.05503457545 0.861610437796 -1115.90840920677 -0.853374631317 -1116.00920555466 -0.100796347894 -1116.01054054672 -0.001334992056 -1116.01074452541 -0.000203978689 -1116.01079763271 -0.000053107301 -1116.01080618622 -0.000008553509 -1116.01114682811 -0.000340641895 -1116.01116683019 -0.000020002072 -1116.01115869569 0.000008134491 -1116.01116712558 -0.000008429883 -1116.01116756805 -0.000000442475 -1116.01116756900 -0.000000000951 -1116.01116756951 -0.000000000503 -1116.01116756952 -0.000000000011 -1116.01116756957 -0.000000000055 -1116.01116757 19 1.110281320641e+03 -7.147243268426e+03 2.645000998647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.85D+03 3.63D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.86D+02 3.41D+00. 153 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.34D+00 8.81D-02. 153 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.26D-03 3.30D-03. 100 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.89D-07 3.11D-05. 15 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.20D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 6.15D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 729 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.752 -20.760 330.740 -8.224 -3.774 183.974 924.790 -47.852 657.781 -23.087 -20.785 317.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11314.800S Wed Mar 7 10:17:57 2018 -18.82517 -18.79335 -9.96345 -9.95659 -9.95267 -9.95171 -9.91834 -9.91350 -9.91124 -9.91081 -9.90926 -9.90837 -9.90790 -9.90745 -9.90732 -9.90705 -9.90528 -9.90525 -9.90497 -9.90427 -9.90411 -9.90303 -9.89237 -9.88822 -9.88745 -9.88297 -9.88060 -1.01149 -0.96839 -0.78404 -0.77968 -0.77587 -0.72500 -0.71846 -0.70330 -0.69273 -0.68240 -0.67625 -0.65567 -0.65138 -0.63876 -0.62597 -0.59804 -0.57218 -0.57137 -0.55989 -0.55512 -0.54150 -0.52255 -0.49560 -0.48936 -0.48076 -0.45832 -0.45088 -0.43799 -0.42306 -0.42265 -0.41513 -0.41325 -0.40365 -0.40044 -0.39293 -0.38604 -0.38291 -0.37803 -0.37643 -0.37236 -0.36523 -0.36057 -0.35156 -0.34882 -0.34609 -0.34258 -0.34182 -0.33928 -0.33409 -0.33190 -0.32397 -0.32096 -0.31650 -0.31316 -0.30830 -0.29794 -0.28961 -0.28618 -0.28326 -0.28203 -0.27769 -0.24652 -0.23276 -0.22717 -0.21425 -0.20487 -0.19529 -0.15611 -0.08266 -0.03801 -0.03386 -0.03296 -0.02362 0.00375 0.02928 0.04329 0.07669 0.08455 0.08523 0.08969 0.09257 0.10015 0.10482 0.10641 0.11124 0.11457 0.12077 0.12562 0.12850 0.13202 0.13559 0.13900 0.14289 0.14545 0.15183 0.15605 0.15766 0.15824 0.16407 0.16586 0.16760 0.17625 0.17953 0.18485 0.18876 0.19330 0.19517 0.19862 0.20268 0.20686 0.20993 0.21272 0.22086 0.22764 0.22884 0.23087 0.23122 0.23834 0.24476 0.25311 0.25885 0.26127 0.26728 0.26972 0.27902 0.28490 0.28877 0.29077 0.29511 0.29610 0.29830 0.30141 0.30304 0.30823 0.31097 0.31891 0.32017 0.32807 0.33064 0.33532 0.34286 0.34793 0.35488 0.35765 0.36472 0.36779 0.37311 0.37592 0.38034 0.38498 0.39103 0.39592 0.39750 0.40192 0.40640 0.40985 0.41347 0.41853 0.41874 0.42178 0.42802 0.42889 0.43178 0.43956 0.44303 0.44653 0.44997 0.45205 0.45442 0.46071 0.46647 0.47247 0.48041 0.49578 0.49682 0.50324 0.50723 0.51515 0.52025 0.53981 0.55001 0.55594 0.57802 0.58114 0.58613 0.59399 0.60265 0.60876 0.61132 0.62283 0.62947 0.64324 0.65372 0.66178 0.67050 0.67780 0.69476 0.70982 0.71872 0.73966 0.74118 0.76530 0.77602 0.77802 0.78472 0.78929 0.80264 0.84507 0.86169 0.86492 0.87137 0.87973 0.90244 0.90884 0.91379 0.92427 0.93133 0.94471 0.95152 0.97627 0.98125 0.99897 1.00646 1.01144 1.02003 1.02483 1.03010 1.03777 1.04406 1.05448 1.07523 1.08260 1.08713 1.09560 1.11071 1.12194 1.13827 1.14020 1.14846 1.15983 1.16674 1.17624 1.18242 1.19164 1.19467 1.21837 1.23455 1.24312 1.25228 1.25706 1.26310 1.27938 1.28115 1.30289 1.34367 1.36739 1.38954 1.39708 1.39967 1.42046 1.46962 1.51777 1.78502 1.83336 22.27419 22.41199 22.45373 22.51073 22.51468 22.56831 22.57375 22.57651 22.57726 22.59853 22.61950 22.64563 22.65311 22.65911 22.66273 22.67707 22.70136 22.72566 22.73322 22.73919 22.74898 22.76209 22.79474 22.81256 22.85822 41.55684 41.56038 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 O O 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 H H -0.276327 -0.263279 0.102762 0.071191 0.132406 0.094513 0.166142 0.145549 0.374464 0.392856 0.114757 -0.700769 -0.820064 -0.820466 -0.403812 0.340335 -0.348381 -0.843890 -0.835295 -0.242689 -0.266053 -0.358344 -0.394722 -0.375668 -0.360653 0.311967 -0.537036 0.234116 0.223401 0.246997 0.242021 0.223459 0.256849 0.226123 0.245179 0.223988 0.230405 0.229620 0.229880 0.231427 0.228271 0.224740 0.224627 0.223070 0.218903 0.260085 0.249158 0.239566 0.221858 0.245281 0.221482 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 O O 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 -0.276327 -0.263279 0.102762 0.071191 0.132406 0.094513 0.166142 0.145549 0.374464 0.392856 0.114757 -0.466652 -0.107645 -0.114035 -0.158634 0.340335 -0.124393 -0.153985 -0.150856 -0.018062 -0.042983 -0.139441 -0.134637 -0.126510 -0.121087 0.311967 0.151584 0.00000 -1.73902853e-01 -5.94558966e-01 2.02074528e-01 4.75751662e+02 -2.07600028e+01 3.30739821e+02 -8.22375594e+00 -3.77375742e+00 1.83973790e+02 -6.7914 -0.0006 -0.0003 0.0002 2.0456 5.6260 22.8106 24.9832 33.2717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7703 24.9746 33.1588 43.3164 62.5973 79.9058 90.5573 101.2474 114.2013 121.0253 132.8685 146.2728 166.7644 173.1760 182.8405 195.9291 200.6503 207.9510 221.5305 245.7124 281.8403 297.0703 324.3493 327.7818 332.9380 346.1301 348.6643 370.8924 408.7740 411.5975 432.7887 437.7939 464.7227 500.0435 506.6751 518.0797 540.7095 546.8902 575.8258 589.2959 599.1591 621.9417 636.7108 650.5377 655.0660 672.5246 731.3565 733.7259 748.4177 756.5630 765.3983 770.8002 810.8528 814.0791 830.1593 834.8376 851.1374 885.6045 934.0348 948.2301 954.5637 961.2419 963.1768 983.1566 986.2680 993.8451 998.8058 1001.0708 1014.4144 1021.9454 1023.9384 1030.4383 1047.4662 1052.8991 1055.4587 1066.8615 1085.1104 1103.7495 1112.0077 1122.7083 1151.6885 1158.1968 1168.0642 1180.5891 1207.9675 1236.2150 1243.8467 1249.1105 1284.6394 1305.0824 1312.4392 1348.1051 1358.2359 1376.9911 1384.7673 1393.4513 1396.5518 1404.1940 1405.3129 1410.9093 1430.1607 1436.7893 1445.2348 1454.8601 1458.9264 1461.2241 1466.9868 1472.3976 1472.8124 1475.4424 1477.1455 1481.0203 1485.2292 1486.7769 1487.1847 1509.1410 1543.5793 1559.8951 1571.0072 1581.4160 1605.7760 1622.2645 1633.6731 2959.6287 2967.7395 2969.5463 2970.8377 2978.7907 3040.1716 3044.5208 3044.8599 3047.4308 3058.4464 3079.5642 3080.7978 3095.0640 3105.2318 3112.3270 3124.9709 3127.4436 3140.0768 3149.2654 3154.5428 3158.0577 3169.0064 3170.6789 3181.1368 3.5894 3.8019 4.1024 4.8576 3.5586 4.0299 1.2639 3.0972 2.6278 1.1241 2.6523 3.7829 1.5953 1.0466 3.3350 2.7198 2.9266 2.8520 2.1623 2.0508 4.0554 2.8627 3.9402 3.7173 3.7370 3.0080 3.0941 3.3091 4.8668 2.9912 2.8735 4.7403 4.1287 4.7094 3.7096 3.1000 3.0867 6.7715 6.3445 3.2639 3.9393 5.6055 5.9257 5.6063 5.3757 4.3836 3.9487 5.6739 3.5752 1.5542 3.6792 5.9355 5.3201 1.2714 1.7123 2.9932 1.5180 1.3104 5.4502 1.3756 1.3551 1.4905 2.1638 1.3141 8.0315 1.3530 2.4434 2.6328 1.5196 1.4307 1.5380 2.3453 2.6528 1.6261 1.9615 4.3988 2.5472 2.7985 1.2599 1.4830 1.9844 1.3800 1.1811 1.2996 2.0781 2.7887 2.1665 2.1976 2.2834 1.9456 1.9419 6.5289 4.0292 2.7295 2.7560 1.2383 1.3850 1.2165 1.1915 2.6383 3.9282 1.2346 2.0761 2.4579 1.1612 1.0861 1.0508 1.2340 1.0823 1.1889 1.1860 1.1467 1.1164 2.2375 1.3112 4.0142 5.6249 7.2194 7.2367 6.5630 6.2139 6.3658 7.4985 1.0329 1.0380 1.0383 1.0419 1.0403 1.0955 1.0960 1.0947 1.1039 1.0938 1.0985 1.0985 1.0984 1.0961 1.0910 1.0994 1.0850 1.0887 1.0872 1.0912 1.0933 1.0981 1.0963 1.0952 0.0011 0.0014 0.0027 0.0054 0.0082 0.0152 0.0061 0.0187 0.0202 0.0097 0.0276 0.0477 0.0261 0.0185 0.0657 0.0615 0.0694 0.0727 0.0625 0.0730 0.1898 0.1489 0.2442 0.2353 0.2441 0.2123 0.2216 0.2682 0.4791 0.2986 0.3171 0.5353 0.5254 0.6938 0.5611 0.4902 0.5317 1.1933 1.2395 0.6678 0.8332 1.2775 1.4154 1.3979 1.3591 1.1681 1.2444 1.7997 1.1799 0.5241 1.2699 2.0777 2.0609 0.4964 0.6953 1.2291 0.6479 0.6055 2.8015 0.7287 0.7275 0.8114 1.1827 0.7484 4.6030 0.7874 1.4362 1.5545 0.9213 0.8803 0.9501 1.4672 1.7149 1.0621 1.2874 2.9498 1.7671 2.0087 0.9179 1.1014 1.5508 1.0907 0.9494 1.0672 1.7866 2.5109 1.9749 2.0202 2.2203 1.9525 1.9708 6.9909 4.3795 3.0493 3.1138 1.4166 1.5916 1.4133 1.3864 3.0943 4.7339 1.5016 2.5549 3.0652 1.4562 1.3663 1.3324 1.5762 1.3832 1.5249 1.5247 1.4819 1.4509 2.9141 1.7086 5.3866 7.8962 10.3501 10.5232 9.6704 9.4402 9.8706 11.7912 5.3308 5.3866 5.3945 5.4179 5.4385 5.9654 5.9855 5.9796 6.0404 6.0284 6.1382 6.1431 6.1995 6.2273 6.2264 6.3254 6.2526 6.3249 6.3532 6.3979 6.4241 6.4973 6.4937 6.5301 0.5521 0.8817 0.0887 0.9529 0.3533 0.3053 0.8959 2.9196 0.2848 0.8921 1.8482 3.9274 1.7283 0.2462 0.6655 1.1123 1.3674 0.9416 0.6313 1.5386 1.1210 2.7347 0.6884 4.2137 1.5218 0.3704 0.1091 2.7912 0.4981 0.0910 8.3010 0.2833 0.3502 2.3675 4.6422 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