Gaussian 09 GINC-KIMIK2133 CBGUSER 000059355 EM64L-G09RevD.01 27-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 310.2408999999998 0 1 AuxInfo=1/0/N:11,9,24,25,20,22,21,23,6,16,18,17,19,5,8,7,10,14,15,4,12,13,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s8;s9;;s1s2s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19760.inp" -scrdir="/scratch/" chk=000059355.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 000059355 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 13 13 4 7 9 5 8 26 6 27 28 7 29 30 31 32 10 33 34 11 35 36 37 38 39 40 41 13 14 15 42 16 18 17 19 20 43 21 44 22 45 23 46 24 47 25 48 24 49 25 50 51 52 1.4209 1.3729 1.2245 1.4695 1.465 1.4579 1.5301 1.5235 1.0991 1.5247 1.0968 1.0951 1.5196 1.0964 1.0947 1.0979 1.0945 1.519 1.0969 1.0966 1.5193 1.0955 1.0974 1.0965 1.0954 1.0954 1.0945 1.0955 1.5256 1.5234 1.5229 1.1019 1.3791 1.3793 1.3794 1.3795 1.3948 1.0858 1.395 1.0856 1.3948 1.0852 1.395 1.0839 1.3948 1.0861 1.3947 1.0861 1.395 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 10 4 4 7 3 3 3 5 5 8 4 4 4 6 6 27 5 5 5 7 7 29 3 3 3 6 6 31 4 4 4 10 10 33 3 3 3 11 11 35 1 1 1 8 8 37 9 9 9 39 39 40 13 13 13 14 14 15 1 1 2 12 12 16 12 12 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 7 9 9 5 8 26 8 26 26 6 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 8 37 38 37 38 38 39 40 41 40 41 41 14 15 42 15 42 42 2 12 12 16 18 18 17 19 19 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 116.0044 104.9286 113.3374 111.4961 102.67 113.4034 109.6795 111.7761 108.5852 110.3997 105.3035 112.3329 111.4134 109.0921 110.9575 107.7497 105.1991 109.7307 111.7317 110.8009 111.5419 107.8521 103.347 111.8478 112.9389 109.5778 110.1826 108.8238 111.6544 110.7201 109.4348 109.361 108.3485 107.1905 111.187 109.675 111.7611 107.6119 109.267 107.1722 108.6727 109.1082 110.1086 109.0287 111.5022 108.3842 111.5089 112.3668 109.6559 108.6851 107.4626 106.9423 112.9873 113.8539 103.7656 111.981 106.3759 107.0529 124.7176 110.1243 125.1095 118.8509 118.8519 122.2971 118.8701 118.8728 122.2571 118.856 121.6149 119.5291 118.8742 121.6679 119.4577 118.8462 122.8745 118.2646 118.8721 123.3233 117.7877 119.9985 120.0032 119.9983 119.996 119.9995 120.0045 119.9987 119.9996 120.0013 119.99 120.0303 119.9787 120.0035 120.0033 119.9931 120.0106 119.9975 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 13 13 13 10 10 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 8 8 8 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 14 14 15 15 42 42 13 13 15 15 42 42 13 13 14 14 42 42 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 43 43 15 15 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 13 13 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 8 37 38 2 12 5 8 26 5 8 26 6 31 32 6 31 32 11 35 36 11 35 36 6 27 28 6 27 28 6 27 28 10 33 34 10 33 34 10 33 34 7 29 30 7 29 30 7 29 30 3 31 32 3 31 32 3 31 32 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 16 18 16 18 16 18 17 19 17 19 17 19 20 43 20 43 22 45 22 45 21 44 21 44 23 46 23 46 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 52 -179.994 61.2352 -57.5994 -0.0015 177.5703 -41.8767 -162.6489 73.4219 -163.751 75.4768 -48.4524 42.0062 -75.7793 161.0482 165.0742 47.2886 -75.8838 176.7212 -64.3831 54.3247 58.5921 177.4878 -63.8044 25.0797 -93.5417 145.4529 146.9642 28.3428 -92.6626 -91.008 150.3706 29.3652 177.4205 55.311 -62.6291 61.9362 -60.1734 -178.1135 -59.0436 178.8468 60.9067 -0.2329 -119.4674 120.958 120.5375 1.303 -118.2716 -120.9058 119.8597 0.2851 -24.8516 94.5101 -145.7812 93.6664 -146.9719 -27.2633 -146.1666 -26.8049 92.9038 60.6716 179.4923 -60.8746 -176.4405 -57.6198 62.0132 -59.9157 58.905 178.538 52.1367 -70.175 171.0356 -67.9888 169.6994 50.91 175.9642 53.6525 -65.1369 -52.6949 124.8653 178.0972 -4.3427 62.0919 -120.3479 150.0256 -30.0018 -79.8121 100.1605 36.8179 -143.2095 -89.9765 90.0012 140.3095 -39.7128 24.0886 -155.9338 179.9926 0.0259 0.021 -179.9457 -179.9812 -1.4007 -0.0096 178.571 179.9855 0.1628 0.0086 -179.8141 -179.9829 -1.5152 -0.0061 178.4617 -0.0283 -179.978 179.9391 -0.0106 -0.0045 -179.9442 179.8222 -0.1175 0.0056 179.7712 -178.6409 1.1247 -0.0006 179.6582 -178.5534 1.1054 0.0249 -179.9435 179.9746 0.0061 -0.0019 -179.9041 179.9378 0.0356 -0.0134 179.955 -179.779 0.1894 0.0045 179.9067 -179.6545 0.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 312 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= 20910 NPrTT= 105717 LenC2= 17764 LenP2D= 54515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.82D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00142 0.00203 0.00339 0.00384 0.00464 0.00508 0.00528 0.00585 0.00648 0.01596 0.01609 0.01675 0.02137 0.02155 0.02156 0.02157 0.02157 0.02159 0.02159 0.02165 0.02191 0.02202 0.02237 0.02258 0.02270 0.02294 0.02349 0.02408 0.02542 0.02708 0.03277 0.03754 0.04163 0.04254 0.04319 0.04756 0.04855 0.04958 0.05086 0.05161 0.05414 0.05557 0.05577 0.05676 0.05708 0.05769 0.06063 0.06121 0.06242 0.06524 0.06884 0.07054 0.07248 0.08136 0.08466 0.08986 0.09444 0.10483 0.11439 0.12178 0.12657 0.13348 0.14148 0.15196 0.15623 0.15773 0.15926 0.15988 0.15997 0.15999 0.16001 0.16004 0.16010 0.16015 0.16020 0.16054 0.16091 0.17020 0.17250 0.18440 0.20858 0.21032 0.21971 0.21990 0.22008 0.22015 0.22379 0.22871 0.23097 0.23642 0.23908 0.24758 0.25047 0.25150 0.26289 0.26482 0.27258 0.29275 0.29800 0.30059 0.30603 0.31027 0.31997 0.32874 0.33467 0.33558 0.33803 0.33909 0.34023 0.34062 0.34087 0.34120 0.34155 0.34185 0.34191 0.34241 0.34257 0.34309 0.34436 0.34505 0.34623 0.35043 0.35194 0.35269 0.35270 0.35272 0.35272 0.35274 0.35304 0.35314 0.35535 0.36091 0.36468 0.37532 0.40037 0.42424 0.42594 0.43228 0.44146 0.46041 0.46422 0.46476 0.46781 0.47990 0.48406 0.48944 0.49586 0.51755 0.86852 RFO step: Lambda=-4.85316819D-08. 1 2 3 0.00201405 0.00000191 0.00000000 0.00000089 0.00000043 0.00000043 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 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-0.00005 -0.00003 -0.00003 -0.00001 2.83645 2.63208 2.36842 2.83883 2.80483 2.79195 2.95356 2.92571 2.10743 2.93497 2.08820 2.08837 2.91120 2.08794 2.08564 2.11958 2.08696 2.88697 2.09316 2.09096 2.91034 2.09162 2.12168 2.08780 2.08903 2.08705 2.08806 2.08918 2.89776 2.90668 2.91461 2.08518 2.68120 2.67979 2.67723 2.67821 2.66790 2.07336 2.67147 2.07336 2.67160 2.06917 2.66790 2.06858 2.67266 2.07097 2.67066 2.07092 2.67036 2.07120 2.67378 2.07090 2.07077 2.07079 2.02584 1.89160 1.99491 2.01804 1.83274 1.91906 1.92875 1.98897 1.91111 1.88332 1.83156 1.95803 1.92407 1.95730 1.92135 1.87223 1.79086 1.93143 1.96977 1.91176 1.96751 1.89119 1.79440 1.95814 1.93753 1.92501 1.96770 1.88183 1.99304 1.89605 1.91128 1.89560 1.90299 1.86022 1.96841 1.88248 1.93972 1.90165 1.90839 1.85947 1.87015 1.88179 1.88641 1.96177 1.97095 1.88940 1.92282 1.94891 1.92760 1.88767 1.89648 1.87881 1.96978 1.90416 1.85213 1.96968 1.88612 1.87580 2.14628 1.92526 2.21143 2.05902 2.15018 2.07351 2.08495 2.11929 2.07887 2.10960 2.08467 2.08889 2.10531 2.08659 2.09127 2.09978 2.08766 2.09567 2.09954 2.09064 2.09301 2.09505 2.09149 2.09665 2.09460 2.09205 2.09654 2.10408 2.08576 2.09335 2.10103 2.08912 2.09303 2.08434 2.09864 2.10020 2.08700 2.09785 2.09833 -3.11845 1.04930 -0.98946 0.01429 -3.10616 -0.29125 -2.43800 1.76798 -2.56972 1.56673 -0.51048 0.62629 -1.44169 2.73462 2.89200 0.82403 -1.28285 -2.92987 -0.82913 1.20310 1.13864 -3.04380 -1.01157 -0.15769 -2.28727 1.91060 1.94339 -0.18619 -2.27151 -2.22884 1.92476 -0.16055 -2.96923 1.19547 -0.82983 1.26198 -0.85650 -2.88180 -0.86439 -2.98288 1.27501 0.52473 -1.51348 2.64705 2.65479 0.61658 -1.50607 -1.54540 2.69957 0.57692 -0.70032 1.39075 -2.78783 1.35190 -2.84021 -0.73561 -2.82419 -0.73312 1.37148 1.17336 -3.04567 -0.90180 -2.99110 -0.92693 1.21693 -0.97056 1.09360 -3.04572 0.97434 -1.12364 3.06953 -1.11537 3.06984 0.97982 -3.14131 1.04390 -1.04612 -2.11093 1.05279 1.96787 -1.15160 -0.04839 3.11533 2.57518 -0.60015 -1.53912 1.56872 0.53263 -2.64271 -1.85126 1.27717 2.22749 -0.92727 0.14974 -3.00502 3.10517 -0.02811 -0.00420 -3.13748 -3.10726 0.04818 0.00032 -3.12742 3.13410 -0.00523 0.00537 -3.13396 -3.13128 0.00881 -0.00281 3.13728 0.00384 -3.14019 3.13710 -0.00693 -0.00389 3.13781 3.13543 -0.00606 0.00394 -3.13770 3.13161 -0.01003 -0.00122 3.14125 -3.14131 0.00117 0.00044 3.13949 -3.13870 0.00035 -0.00019 3.14142 3.14130 -0.00028 -0.00431 3.13983 3.13733 -0.00172 0.00273 -3.13887 -3.13974 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.008198 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657739e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 13 13 4 7 9 5 8 26 6 27 28 7 29 30 31 32 10 33 34 11 35 36 37 38 39 40 41 13 14 15 42 16 18 17 19 20 43 21 44 22 45 23 46 24 47 25 48 24 49 25 50 51 52 1.501 1.3928 1.2533 1.5023 1.4843 1.4774 1.5629 1.5482 1.1152 1.5531 1.105 1.1051 1.5405 1.1049 1.1036 1.1216 1.1044 1.5277 1.1077 1.1065 1.5401 1.1068 1.1228 1.1048 1.1055 1.1044 1.1049 1.1055 1.5334 1.5382 1.5423 1.1034 1.4188 1.4181 1.4167 1.4172 1.4118 1.0972 1.4137 1.0972 1.4138 1.095 1.4118 1.0946 1.4143 1.0959 1.4132 1.0959 1.4131 1.096 1.4149 1.0959 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 10 4 4 7 3 3 3 5 5 8 4 4 4 6 6 27 5 5 5 7 7 29 3 3 3 6 6 31 4 4 4 10 10 33 3 3 3 11 11 35 1 1 1 8 8 37 9 9 9 39 39 40 13 13 13 14 14 15 1 1 2 12 12 16 12 12 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 7 9 9 5 8 26 8 26 26 6 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 8 37 38 37 38 38 39 40 41 40 41 41 14 15 42 15 42 42 2 12 12 16 18 18 17 19 19 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 116.0792 108.3827 114.3046 115.6387 105.0152 109.9642 110.5014 113.9522 109.5017 107.9015 104.9246 112.1905 110.2467 112.1581 110.0829 107.2668 102.5997 110.6568 112.8673 109.5332 112.7357 108.3605 102.8072 112.2002 111.0175 110.291 112.7374 107.8206 114.1805 108.6509 109.504 108.608 109.0368 106.5836 112.7811 107.8562 111.1416 108.9558 109.3418 106.5402 107.1412 107.8229 108.0762 112.4068 112.931 108.2571 110.173 111.6605 110.442 108.1566 108.6589 107.6499 112.851 109.1102 106.1219 112.8498 108.0637 107.4798 122.9738 110.3098 126.7041 117.9713 123.1966 118.8046 119.458 121.4292 119.1087 120.8698 119.4435 119.685 120.6269 119.5518 119.8213 120.3084 119.6128 120.074 120.2958 119.7831 119.9211 120.0378 119.8335 120.1286 120.012 119.8651 120.123 120.5538 119.5055 119.9407 120.3803 119.6977 119.922 119.4248 120.2421 120.3329 119.5757 120.1989 120.2255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 13 13 13 10 10 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 8 8 8 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 14 14 15 15 42 42 13 13 15 15 42 42 13 13 14 14 42 42 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 43 43 15 15 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 13 13 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 8 37 38 2 12 5 8 26 5 8 26 6 31 32 6 31 32 11 35 36 11 35 36 6 27 28 6 27 28 6 27 28 10 33 34 10 33 34 10 33 34 7 29 30 7 29 30 7 29 30 3 31 32 3 31 32 3 31 32 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 16 18 16 18 16 18 17 19 17 19 17 19 20 43 20 43 22 45 22 45 21 44 21 44 23 46 23 46 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 -178.7429 60.0475 -56.7665 0.7997 -177.998 -16.6038 -139.6037 101.3853 -147.1743 89.8257 -29.1853 35.8512 -82.6307 156.6457 165.6867 47.2047 -73.5189 -167.9605 -47.5995 68.8401 65.1284 -174.5105 -58.0709 -9.137 -131.1611 109.3581 111.2587 -10.7653 -130.2461 -127.8012 110.1748 -9.306 -170.0502 68.5691 -47.4788 72.3699 -49.0108 -165.0587 -49.4582 -170.8389 73.1132 30.1498 -86.6203 151.7552 152.195 35.4249 -86.1997 -88.4559 154.774 33.1495 -40.1612 79.6519 -159.7691 77.4098 -162.7772 -42.1982 -161.8563 -42.0432 78.5358 67.1933 -174.5366 -51.6914 -171.4024 -53.1323 69.713 -55.6326 62.6375 -174.5172 55.8123 -64.3939 175.8578 -63.9161 175.8777 56.1294 -179.993 59.8008 -59.9476 -120.9254 60.3326 112.7773 -65.9647 -2.757 178.501 147.538 -34.3938 -88.1917 89.8765 30.512 -151.4198 -106.1716 73.0866 127.5304 -53.2114 8.4873 -172.2545 177.9129 -1.611 -0.2423 -179.7662 -178.0332 2.7662 0.0197 -179.1808 179.5853 -0.2861 0.3098 -179.5616 -179.423 0.488 -0.1623 179.7487 0.2211 -179.921 179.7439 -0.3983 -0.2237 179.7828 179.6473 -0.3461 0.2252 -179.7781 179.4221 -0.5813 -0.071 179.9805 -179.9818 0.0696 0.0254 179.8782 -179.8321 0.0207 -0.0126 179.989 179.9808 -0.0176 -0.2473 179.9 179.756 -0.0967 0.1592 -179.8424 -179.8924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 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 0.8355 1.8336 -1.0128 2.2552 -147.1623 -147.7404 -141.1583 -0.0251 4.8983 5.8541 -1.8087 -2.3867 4.1954 -0.0251 4.8983 5.8541 -147.2844 27.8348 -2.3695 5.2743 7.9707 -2.0157 -26.2199 4.3425 -16.2084 -15.9627 -10688.1804 -2296.9373 -1195.3801 197.0688 -5.6733 -45.4883 -7.7732 34.5262 4.3562 -2333.5056 -1970.8668 -581.5258 94.6339 75.0198 -20.0278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,9,24,25,20,22,21,23,6,16,18,17,19,5,8,7,10,14,15,4,12,13,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s8;s9;;s1s2s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2902869 0.1041174 0.0912033 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= 292 292 292 292 292 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 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= 20910 NPrTT= 105717 LenC2= 17164 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.27D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.79133895798 -1057.85739444798 -0.066055490000 -1058.12852747968 -0.271133031702 -1056.96966743621 1.158860043472 -1058.16593136766 -1.196263931453 -1058.28557320407 -0.119641836411 -1058.28758321379 -0.002010009721 -1058.28833139651 -0.000748182719 -1058.28840112640 -0.000069729887 -1058.28840646834 -0.000005341943 -1058.28867758716 -0.000271118820 -1058.28867796312 -0.000000375956 -1058.28867809030 -0.000000127182 -1058.28867835761 -0.000000267310 -1058.28867839981 -0.000000042201 -1058.28867840217 -0.000000002362 -1058.28867840244 -0.000000000266 -1058.28867840244 -0.000000000005 -1058.28867840 18 1.054631278474e+03 -6.823876676659e+03 2.530713317641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 4160749568 MDV= 3085801431 LenX= 3085801431 LenY= 3085708574 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28729714e-01 7.21380624e-01 -3.98453645e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 -0.008390180 0.019282238 -0.017679964 -0.009341923 -0.030788563 0.022443729 0.007358030 -0.003198862 -0.006421150 0.001677992 -0.010847980 0.010903338 -0.009804707 -0.000852787 0.009980864 0.005524833 0.006242305 0.015385189 0.008686335 -0.001207244 0.010712126 -0.003341523 0.005835473 -0.008239196 0.010394602 -0.010756496 -0.005042673 0.022889137 -0.026929785 0.006355595 0.005941465 0.002595849 -0.008604338 0.000777333 0.001527412 -0.014499253 -0.009854404 0.030991640 -0.009587710 -0.009700012 -0.042721593 -0.005540541 0.044022597 -0.000327521 -0.004215238 -0.001225516 0.015654948 -0.012284203 -0.013797345 -0.008852225 -0.010958732 0.010025507 0.011346836 0.019570042 -0.013621283 0.007283212 0.019919052 -0.002440230 0.009819832 -0.009041624 -0.008274821 -0.006948848 -0.008493798 0.005843120 0.002467786 0.010910876 -0.004719765 0.004839476 0.009291664 0.005858355 0.012161953 0.002963567 -0.013356118 -0.000179116 0.002333688 -0.009841346 0.006296870 -0.005762770 -0.001923242 -0.006698685 -0.000768478 -0.006558162 -0.000024899 0.001663420 0.004171894 -0.000356959 0.002801544 0.000560446 0.005600340 0.003918120 -0.004275708 0.012364259 -0.006832454 0.005422365 0.000841235 -0.004728455 0.004213024 -0.002224772 0.003897902 -0.000246963 -0.002601025 -0.007321823 -0.004108008 -0.006069760 -0.002472900 -0.009947955 0.011344307 -0.003580497 -0.003784302 -0.007280856 0.001509606 -0.001501783 -0.000715048 0.006639830 0.002489823 -0.004342799 0.003431813 0.002027985 0.004863364 0.003104123 0.001459107 0.000930973 -0.007165600 0.000460509 -0.000456996 -0.005867765 -0.003661738 -0.003392333 -0.005012745 0.004688790 -0.002695773 -0.005060967 -0.000346819 -0.007636189 0.001894692 0.007819201 0.003360870 0.000307119 -0.000456565 0.005174120 -0.004318773 -0.004535737 -0.003312927 -0.003969386 0.003486027 0.001607395 0.005889917 -0.002757167 0.003064010 0.005416912 0.002772579 0.006084938 0.001156619 -0.006757737 -0.000161596 0.001069686 0.044022597 0.009887004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.31729125559 -1058.31730522073 -0.000013965146 -1058.31730516243 0.000000058301 -1058.31730527958 -0.000000117146 -1058.31730529539 -0.000000015816 -1058.31730529965 -0.000000004257 -1058.31730530009 -0.000000000442 -1058.31730530011 -0.000000000021 -1058.31730530 8 1.052818638476e+03 -6.622246922002e+03 2.431111946913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 4160749568 MDV= 3085801431 LenX= 3085801431 LenY= 3085708574 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= 46360 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 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 -18.806696 -18.761050 -13.977588 -10.028568 -9.952767 -9.930113 -9.920759 -9.920293 -9.920042 -9.913908 -9.911288 -9.906149 -9.906061 -9.905849 -9.905128 -9.905047 -9.904790 -9.904353 -9.904324 -9.901323 -9.899540 -9.895043 -9.892528 -9.892098 -9.879409 -1.007756 -0.930085 -0.838981 -0.787538 -0.771924 -0.732354 -0.718183 -0.704239 -0.674430 -0.672737 -0.670732 -0.654169 -0.647355 -0.627021 -0.576368 -0.552326 -0.550901 -0.542149 -0.538602 -0.531826 -0.511459 -0.504885 -0.487837 -0.466621 -0.459803 -0.442363 -0.441665 -0.432643 -0.420952 -0.415724 -0.405332 -0.401705 -0.400006 -0.394416 -0.388810 -0.382573 -0.377480 -0.373457 -0.369794 -0.365676 -0.354824 -0.349858 -0.345600 -0.341882 -0.333275 -0.328651 -0.322870 -0.317132 -0.311794 -0.306978 -0.304336 -0.299274 -0.298848 -0.295709 -0.293536 -0.292103 -0.287669 -0.279290 -0.275818 -0.257111 -0.236059 -0.226023 -0.224171 -0.218085 -0.213570 -0.154134 -0.056082 -0.042883 -0.037114 -0.033797 -0.021045 0.050453 0.077631 0.082890 0.087779 0.089074 0.096281 0.097546 0.100104 0.100890 0.110631 0.115488 0.116630 0.120148 0.122471 0.129514 0.132565 0.136663 0.138370 0.139223 0.142112 0.146492 0.148884 0.155682 0.158653 0.161196 0.163952 0.172337 0.177355 0.178908 0.183784 0.187866 0.188618 0.194962 0.196001 0.203468 0.203856 0.213963 0.216693 0.220350 0.221908 0.225919 0.226677 0.230363 0.237414 0.243156 0.247852 0.253580 0.257175 0.265495 0.271962 0.277363 0.279891 0.284718 0.289951 0.290257 0.292057 0.298009 0.309500 0.313146 0.322345 0.323851 0.326051 0.334790 0.336359 0.338171 0.342655 0.348037 0.349113 0.355115 0.356423 0.363261 0.369489 0.371220 0.372319 0.375362 0.380065 0.388811 0.393212 0.398741 0.401040 0.409855 0.413328 0.416408 0.420085 0.422341 0.428179 0.430682 0.439080 0.443198 0.450486 0.451706 0.455079 0.465677 0.468264 0.472972 0.475649 0.484990 0.494301 0.501728 0.502314 0.506370 0.528492 0.535224 0.539243 0.544793 0.558728 0.572552 0.582343 0.586405 0.607326 0.619413 0.621452 0.624047 0.629267 0.641591 0.648123 0.672022 0.680811 0.690679 0.700469 0.707407 0.724695 0.736863 0.743086 0.799481 0.820051 0.827235 0.855193 0.865043 0.866000 0.873569 0.884973 0.892198 0.899689 0.912793 0.919211 0.922812 0.929133 0.932615 0.937715 0.942666 0.957022 0.974218 0.986261 0.994471 1.009007 1.028450 1.031867 1.036217 1.048794 1.065199 1.072754 1.080203 1.084498 1.088958 1.095066 1.106816 1.110967 1.122951 1.130345 1.143145 1.164786 1.175863 1.193503 1.197369 1.200122 1.213778 1.228207 1.244585 1.277731 1.295289 1.306321 1.350606 1.366009 1.378372 1.406846 1.462778 1.467010 1.502218 1.519730 1.590984 1.701250 1.787628 22.275361 22.376975 22.466903 22.473483 22.526707 22.549838 22.559714 22.560647 22.565744 22.570279 22.594320 22.628323 22.643852 22.648661 22.659807 22.683163 22.685886 22.689375 22.691472 22.714600 22.774602 22.792559 31.566284 41.510549 41.561544 29.115429 29.116807 22.048717 15.956143 15.958744 15.954671 15.959545 15.955420 15.955278 15.959091 15.958438 15.955299 15.955724 15.955429 15.954740 15.956199 15.956035 15.955847 15.955922 15.954336 15.954300 15.956080 15.957667 15.957504 15.957018 2.485775 2.813204 1.652566 1.473315 1.493812 1.513505 1.470806 1.452178 1.602479 1.613925 1.634379 1.550006 1.526628 1.601215 1.573143 1.435556 1.401702 1.473374 1.496628 1.527789 1.429736 1.438216 1.441065 0.988620 1.237528 1.352467 1.082399 1.083280 1.432624 1.283580 1.236927 1.250838 1.856782 1.404255 1.255886 1.206651 1.246270 1.191251 1.206752 1.185437 1.316164 1.321374 1.293529 1.384619 1.343234 1.167115 1.219504 1.042917 1.504484 1.257008 1.649537 1.373239 1.406192 1.312970 1.522995 1.519698 1.213063 1.341561 1.281031 2.198230 1.814602 1.143726 1.182233 1.725386 1.274971 1.677006 1.997041 1.452410 1.462441 1.403674 1.702875 2.102455 1.102791 1.276309 1.374834 1.215295 1.480051 1.417339 1.150882 1.156602 1.281957 1.378994 1.206461 1.255207 1.476407 1.216517 1.144564 1.334609 1.268673 1.170697 1.259295 1.207796 1.432003 1.282050 1.172019 1.410752 1.318664 1.180379 1.420663 1.279441 1.426715 1.408326 1.412926 1.272664 1.298814 1.344523 1.364621 1.138829 1.045332 1.044032 1.239512 1.453150 1.323241 1.246763 1.202433 1.478577 1.359294 1.335089 1.273150 1.638289 1.315553 1.408368 1.327119 1.462431 1.358203 1.453519 1.630209 1.579947 1.402499 1.503621 1.695865 1.562330 1.760855 1.528787 1.503024 1.564686 1.589924 1.845262 1.672926 1.739892 1.987337 1.762908 1.832799 1.759999 2.012427 1.832089 1.613365 1.722268 1.750773 1.605413 1.915242 1.889871 1.883677 2.049116 1.948096 1.890449 1.823406 2.281227 2.524001 2.392171 2.049366 2.205846 1.921946 2.077211 1.936953 2.020239 2.182552 2.142782 2.180998 2.153374 1.987523 2.026130 2.301025 1.941656 1.816332 1.840418 1.906576 2.045813 1.959116 2.339873 2.065765 2.318208 2.527908 2.994725 2.258426 2.228186 2.085943 1.967443 2.194060 2.056609 2.679884 2.252509 2.644005 2.127983 2.528114 2.636208 2.494289 2.625363 2.754502 2.786108 2.582960 2.783874 2.784291 2.928750 2.873038 2.802093 2.935136 2.888019 2.887886 2.952805 2.883704 2.923833 2.985668 2.884365 2.957213 2.943591 2.922097 2.756251 2.942998 2.992499 2.958651 2.706509 2.840187 2.846928 2.751634 2.678308 2.864706 2.633492 2.587051 2.741257 2.657514 2.680166 2.722745 2.716375 2.692430 2.707134 2.619628 2.692761 2.746305 2.710835 2.778016 2.815911 2.955957 2.814866 2.797768 2.767225 2.929785 3.160557 2.931266 2.986683 3.027675 3.971292 5.009321 5.323861 57.410319 57.405490 57.402401 57.406752 57.406631 57.408921 57.405839 57.406740 57.412589 57.405833 57.405236 57.389563 57.398851 57.386505 57.394482 57.384079 57.376599 57.396681 57.397858 57.390710 57.382305 57.384735 80.072696 105.849400 105.839663 1.052818638476D+03 PT28843.200S 2017-05-27T14:42:22.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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 1.13229 0.85933 0.94491 0.88921 1.02536 1.20052 1.23585 0.15678 0.36160 0.42260 1.13249 0.85916 0.97591 0.84233 1.26519 1.10211 1.02848 0.39708 0.28595 0.29989 1.15943 0.83073 0.83554 0.77880 0.99665 1.09340 0.92808 0.16085 0.26302 0.06251 1.17432 0.81403 0.73315 0.53680 0.82229 0.90980 0.88475 -0.04156 0.07462 0.01125 1.17423 0.81412 0.72447 0.61990 0.90090 0.91068 0.87757 0.18091 0.22058 0.11363 1.17423 0.81417 0.72436 0.60756 0.88591 0.90778 0.89411 0.15212 0.16862 0.13836 1.17428 0.81413 0.73415 0.60492 0.94414 0.85785 0.85721 0.19708 0.13744 0.06658 1.17422 0.81410 0.72620 0.63332 0.87592 0.89255 0.92649 0.11946 0.15236 0.22366 1.17427 0.81421 0.73531 0.59202 0.90510 0.94052 0.81503 0.09057 0.19558 0.08053 1.17430 0.81415 0.74481 0.60801 0.84355 0.84913 0.93771 0.04036 0.10616 0.17909 1.17420 0.81432 0.72617 0.68334 0.87872 0.92734 0.92327 0.14337 0.23780 0.22259 1.17419 0.81379 0.71471 0.75719 0.88765 0.86611 0.92920 0.07106 0.08525 0.21422 1.17456 0.81379 0.80230 0.24411 0.81548 0.86539 0.78661 0.06101 0.10425 0.13627 1.17433 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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 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AuxInfo=1/0/N:11,9,24,25,20,22,21,23,6,16,18,17,19,5,8,7,10,14,15,4,12,13,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s8;s9;;s1s2s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000059355 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:11,9,24,25,20,22,21,23,6,16,18,17,19,5,8,7,10,14,15,4,12,13,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s8;s9;;s1s2s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24081.inp" -scrdir="/scratch/" chk=000059355-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 000059355 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000374 0.000065 0.092430 0.024019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.9990652746 304 708 304 91 91 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 C22H27NO2 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 0 310.2408999999998 AuxInfo=1/0/N:11,9,24,25,20,22,21,23,6,16,18,17,19,5,8,7,10,14,15,4,12,13,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s8;s9;;s1s2s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2902869 0.1041174 0.0912033 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= 20910 NPrTT= 105717 LenC2= 17164 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.27D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.86230617473 -1058.01364277197 -0.151336597244 -1058.10456249060 -0.090919718628 -1057.25905918460 0.845503306000 -1058.23977013229 -0.980710947695 -1058.29828140808 -0.058511275787 -1058.31640022986 -0.018118821784 -1058.31713432629 -0.000734096425 -1058.31726528946 -0.000130963165 -1058.31729773138 -0.000032441924 -1058.31722832481 0.000069406569 -1058.31722855395 -0.000000229137 -1058.31722896097 -0.000000407020 -1058.31722947550 -0.000000514537 -1058.31722954820 -0.000000072700 -1058.31722955059 -0.000000002382 -1058.31722955082 -0.000000000231 -1058.31722955095 -0.000000000132 -1058.31722955 18 1.052819010085e+03 -6.622247377440e+03 2.431112072530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134806. IVT= 300666 IEndB= 300666 NGot= 4160749568 MDV= 3085800923 LenX= 3085800923 LenY= 3085708066 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= 46360 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= 4160748740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088849385. 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= 46360 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= 1.94D-14 1.00D-09 XBig12= 3.73D+02 8.99D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.03D+02 2.52D+00. 156 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.89D-01 4.80D-02. 156 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 8.45D-05 6.78D-04. 86 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.12D-08 1.47D-05. 8 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.57D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.06D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 721 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.015 0.154 256.842 -12.426 -12.409 218.606 381.054 17.230 437.972 -47.204 -40.958 433.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4669.600S 2017-05-27T14:52:20.000+02:00 -18.80670 -18.76105 -13.97760 -10.02857 -9.95277 -9.93011 -9.92076 -9.92028 -9.92003 -9.91391 -9.91128 -9.90615 -9.90606 -9.90585 -9.90513 -9.90504 -9.90479 -9.90435 -9.90432 -9.90131 -9.89953 -9.89504 -9.89252 -9.89209 -9.87941 -1.00776 -0.93009 -0.83898 -0.78753 -0.77192 -0.73235 -0.71818 -0.70424 -0.67443 -0.67274 -0.67073 -0.65417 -0.64735 -0.62702 -0.57637 -0.55233 -0.55090 -0.54215 -0.53860 -0.53183 -0.51146 -0.50489 -0.48784 -0.46661 -0.45980 -0.44236 -0.44166 -0.43264 -0.42095 -0.41572 -0.40533 -0.40170 -0.40001 -0.39442 -0.38881 -0.38257 -0.37748 -0.37346 -0.36980 -0.36567 -0.35482 -0.34986 -0.34560 -0.34188 -0.33328 -0.32865 -0.32287 -0.31713 -0.31179 -0.30698 -0.30434 -0.29927 -0.29885 -0.29571 -0.29353 -0.29210 -0.28767 -0.27929 -0.27582 -0.25711 -0.23606 -0.22603 -0.22417 -0.21809 -0.21357 -0.15414 -0.05609 -0.04288 -0.03711 -0.03380 -0.02105 0.05044 0.07764 0.08288 0.08778 0.08907 0.09628 0.09755 0.10012 0.10090 0.11064 0.11550 0.11664 0.12015 0.12247 0.12951 0.13256 0.13666 0.13838 0.13922 0.14211 0.14649 0.14889 0.15568 0.15865 0.16119 0.16394 0.17234 0.17735 0.17891 0.18378 0.18786 0.18861 0.19496 0.19600 0.20346 0.20386 0.21395 0.21668 0.22032 0.22190 0.22591 0.22668 0.23034 0.23742 0.24315 0.24786 0.25358 0.25718 0.26550 0.27195 0.27736 0.27989 0.28472 0.28997 0.29025 0.29205 0.29801 0.30950 0.31316 0.32236 0.32385 0.32605 0.33479 0.33634 0.33814 0.34265 0.34804 0.34911 0.35512 0.35643 0.36325 0.36949 0.37121 0.37232 0.37535 0.38008 0.38880 0.39323 0.39878 0.40106 0.40985 0.41331 0.41643 0.42007 0.42235 0.42823 0.43067 0.43908 0.44320 0.45047 0.45171 0.45509 0.46567 0.46824 0.47298 0.47565 0.48498 0.49430 0.50172 0.50231 0.50637 0.52850 0.53524 0.53922 0.54477 0.55872 0.57252 0.58234 0.58641 0.60734 0.61943 0.62146 0.62405 0.62930 0.64161 0.64813 0.67202 0.68085 0.69070 0.70046 0.70740 0.72471 0.73689 0.74311 0.79951 0.82005 0.82726 0.85520 0.86506 0.86600 0.87358 0.88498 0.89220 0.89969 0.91280 0.91921 0.92282 0.92913 0.93262 0.93772 0.94267 0.95702 0.97422 0.98626 0.99448 1.00901 1.02846 1.03186 1.03624 1.04878 1.06521 1.07276 1.08021 1.08450 1.08896 1.09507 1.10682 1.11097 1.12296 1.13035 1.14315 1.16479 1.17586 1.19350 1.19736 1.20012 1.21378 1.22820 1.24458 1.27771 1.29528 1.30632 1.35060 1.36600 1.37834 1.40684 1.46277 1.46702 1.50219 1.51973 1.59098 1.70122 1.78762 22.27537 22.37698 22.46690 22.47348 22.52670 22.54984 22.55972 22.56065 22.56575 22.57028 22.59432 22.62832 22.64386 22.64866 22.65981 22.68317 22.68589 22.68938 22.69148 22.71460 22.77461 22.79256 31.56628 41.51055 41.56154 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 O O N C C C C C C C C C C C C C C C C C C C C C C 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 H -0.266426 -0.247629 -0.127354 0.021580 -0.488627 -0.466324 -0.365519 -0.471087 -0.326525 -0.283467 -0.700332 -0.526163 0.262630 0.466487 0.490393 -0.416686 -0.432755 -0.390668 -0.351258 -0.228521 -0.226609 -0.241036 -0.227171 -0.243420 -0.243777 0.223244 0.213519 0.218224 0.219000 0.219965 0.172351 0.227161 0.215667 0.221618 0.210160 0.179048 0.236704 0.232226 0.225492 0.221283 0.208886 0.239371 0.227875 0.229694 0.281055 0.250971 0.224562 0.225234 0.225593 0.225190 0.228041 0.228131 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.266426 -0.247629 -0.127354 0.244824 -0.056884 -0.027359 0.033993 -0.033803 0.062683 0.185463 -0.044670 -0.286793 0.262630 0.466487 0.490393 -0.188811 -0.203062 -0.109613 -0.100287 -0.003959 -0.001375 -0.015443 -0.001980 -0.015379 -0.015646 0.00000 -4.58017254e-01 1.00625125e-01 5.53987670e-01 2.52015250e+02 1.53901716e-01 2.56841845e+02 -1.24259643e+01 -1.24090944e+01 2.18606095e+02 -12.9479 -7.1210 -0.0006 -0.0005 -0.0002 0.4015 4.3149 10.2019 16.7257 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 -9.6452 10.2004 16.5358 22.8847 33.2105 35.5888 50.2788 56.6005 73.4917 88.5635 107.6216 155.4622 164.3101 180.8223 206.5643 220.3508 232.3166 239.5248 245.6429 261.4624 278.8454 298.1061 331.3050 350.4611 385.1220 401.6507 404.1498 427.7287 477.0340 498.6204 500.5848 546.4516 563.4663 602.5731 613.3924 615.4041 628.1687 694.6347 704.4782 707.9453 726.0845 740.1011 752.8840 774.1184 795.8750 798.7542 825.8563 841.4349 848.0746 857.4900 859.2188 859.7674 897.9388 911.8078 921.3188 929.6141 944.6066 955.1008 963.3805 972.5123 981.9663 983.7520 989.9639 991.2348 993.9727 1001.2283 1026.2769 1027.7552 1030.0414 1053.6581 1069.8474 1079.3035 1088.8059 1095.2701 1103.2892 1105.8057 1124.9515 1149.8404 1160.9809 1171.5183 1172.2548 1180.4541 1189.2433 1189.7198 1194.4430 1194.9641 1197.9845 1204.3705 1220.2015 1247.1949 1249.3875 1276.4841 1294.6208 1297.3876 1299.1586 1309.9198 1328.8652 1337.5144 1341.3773 1344.6831 1355.1173 1359.6744 1376.6439 1382.0069 1385.3905 1386.0004 1440.1976 1442.2513 1442.5541 1462.4251 1469.3423 1470.5017 1472.8459 1475.3588 1478.7537 1482.1866 1486.8201 1494.7400 1591.5125 1593.8491 1606.5896 1612.0692 1630.8568 2826.4117 2840.1891 2902.9756 2983.6866 2993.1954 3002.3696 3007.5163 3012.2387 3012.9172 3038.1018 3046.9006 3050.8641 3058.0989 3073.6569 3078.8726 3084.1288 3088.3410 3116.9363 3118.2305 3126.1499 3127.8601 3139.2918 3140.4740 3151.4920 3153.6816 3163.6002 3166.0306 4.9716 3.6377 4.1616 3.9908 4.3630 3.9235 2.6566 4.6783 2.6287 4.2524 6.1686 5.0941 2.4249 3.0516 4.0662 2.5246 2.9024 3.2314 3.4837 1.3531 4.3725 3.7401 3.8567 2.4137 3.2751 2.8014 2.8652 2.3117 3.4984 3.5039 3.5780 6.3012 2.4389 2.4201 6.3454 6.3436 4.8521 4.0015 2.0601 1.8390 2.9191 2.4742 2.0194 2.9115 1.1748 2.6348 1.9482 3.4332 1.2659 2.3283 1.5853 2.1756 2.0523 1.7984 2.3567 1.5525 2.0446 2.4873 2.2416 1.3938 1.8093 1.3876 5.5866 5.8374 1.3477 1.3191 2.2554 1.9995 2.2169 1.8311 2.1691 1.6493 1.6049 2.0768 3.2441 2.0770 1.8135 1.9153 1.4933 1.1026 1.0734 2.5607 1.2581 1.3560 1.8028 1.2712 1.4429 2.6112 1.2867 1.3157 1.4504 1.2082 1.2749 1.3380 1.5855 1.2867 1.3523 1.2805 1.3085 1.4537 1.4776 1.4870 1.4065 6.7539 6.1458 1.2645 2.1771 1.7767 1.2011 1.0881 1.0518 1.0808 1.0660 1.0863 2.2015 2.2285 1.0730 1.0857 6.1308 6.0381 6.0224 5.9701 9.0356 1.0717 1.0711 1.0829 1.0354 1.0599 1.0594 1.0595 1.0859 1.0653 1.0873 1.0841 1.1005 1.1023 1.1073 1.0990 1.1050 1.1004 1.0864 1.0860 1.0870 1.0872 1.0925 1.0925 1.0952 1.0955 1.1013 1.1007 0.0003 0.0002 0.0007 0.0012 0.0028 0.0029 0.0040 0.0088 0.0084 0.0197 0.0421 0.0725 0.0386 0.0588 0.1022 0.0722 0.0923 0.1092 0.1239 0.0545 0.2003 0.1958 0.2494 0.1747 0.2862 0.2663 0.2757 0.2492 0.4690 0.5133 0.5283 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1.1625 2.2213 0.1821 0.1602 4.3784 5.1022 2.5543 14.6816 12.3493 3.8160 2.9678 1.2553 0.0883 21.7698 7.5619 42.6467 53.0275 21.8364 17.2924 26.9677 10.8388 6.1309 19.8053 5.1798 0.3240 0.1387 0.4750 0.7718 1.7688 7.8425 14.7174 3.0398 5.8755 4.6441 22.1045 4.4216 0.1773 23.3611 0.2497 0.5759 4.4314 0.3942 0.4591 9.6687 1.5498 9.7016 31.9388 34.8004 6.2109 21.9013 22.3322 470.7904 7.9397 0.7751 18.1264 12.6744 1.1884 0.8915 5.9511 1.3862 0.9321 3.6541 2.7183 11.9243 36.5890 4.0032 2.7508 16.4358 3.0915 20.2365 2.3089 84.1146 1.3850 4.2793 20.8656 12.4691 2.2246 9.5042 9.5848 1.1255 2.8091 0.0488 22.2098 21.3916 2.7195 11.4695 7.2864 8.0870 14.9303 8.1983 5.9126 33.7652 17.7073 1.2812 6.8054 5.9044 1.1615 13.8331 7.7755 132.1822 70.7185 144.3534 62.1585 33.4826 18.2798 36.5141 13.4296 32.7393 34.6321 54.2174 7.1143 11.4897 31.7285 33.0947 56.0550 47.2530 42.0856 6.2565 5.2992 2.0661 1.0075 23.0876 30.1439 13.4282 30.6038 29.2850 16.4814 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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