Gaussian 09 GINC-KIMIK2029 CBGUSER 000178089 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:11,12,14,15,24,23,21,22,20,19,18,5,7,8,9,6,10,17,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:55OONCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;s6;s3s5;s1s7;s3;s6;s6;s2;s10;s10;s13;s16;s13;s16;s17;s18s20;s17;s19;s22s23;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9814.inp" -scrdir="/scratch/" chk=000178089.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178089 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 4 9 4 13 8 10 36 5 25 8 26 27 7 11 12 28 9 29 30 31 32 33 34 14 15 35 37 38 39 40 41 42 16 18 43 44 45 46 47 48 17 19 20 22 21 49 23 50 21 51 52 24 53 24 54 55 1.4385 1.4218 1.4344 1.3659 1.4587 1.4558 1.02 1.5367 1.0964 1.5291 1.0977 1.097 1.5374 1.5305 1.5292 1.0971 1.5239 1.0968 1.0976 1.0947 1.0971 1.0961 1.0943 1.5255 1.5261 1.0979 1.0958 1.0937 1.0953 1.095 1.0951 1.0952 1.4044 1.3952 1.0961 1.0959 1.0955 1.0957 1.0941 1.0958 1.4153 1.4044 1.4044 1.4044 1.3917 1.0866 1.3951 1.0878 1.3953 1.0881 1.0861 1.3951 1.0881 1.3918 1.0861 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|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 A98 A99 A100 A101 4 4 8 8 10 1 1 1 2 2 5 4 4 4 8 8 26 7 7 7 11 11 12 6 6 6 9 9 29 3 3 3 5 5 31 1 1 1 7 7 33 3 3 3 14 14 15 6 6 6 37 37 38 6 6 6 40 40 41 2 2 16 10 10 10 43 43 44 10 10 10 46 46 47 13 13 17 16 16 20 13 13 21 16 16 23 17 17 21 18 18 20 17 17 24 19 19 24 22 22 23 1 2 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 14 14 14 15 15 15 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 9 13 10 36 36 2 5 25 5 25 25 8 26 27 26 27 27 11 12 28 12 28 28 9 29 30 29 30 30 5 31 32 31 32 32 7 33 34 33 34 34 14 15 35 15 35 35 37 38 39 38 39 39 40 41 42 41 42 42 16 18 18 43 44 45 44 45 45 46 47 48 47 48 48 17 19 19 20 22 22 21 49 49 23 50 50 21 51 51 20 52 52 24 53 53 24 54 54 23 55 55 112.3361 119.0321 110.8728 108.6357 110.081 110.0667 106.9862 108.3942 108.8321 111.8682 110.5762 112.1948 109.2808 109.9214 108.524 110.5596 106.1612 109.8531 112.3874 109.1792 109.7436 108.2005 107.3594 113.7388 109.9715 108.1193 109.1301 108.6233 107.0305 110.2606 111.7887 110.1365 109.2083 108.1266 107.2045 108.6997 109.5807 110.5469 108.1554 111.9825 107.824 109.442 110.2863 110.5573 111.0457 106.5726 108.8752 110.5575 111.8296 111.4606 106.6059 107.7407 108.4365 110.614 110.9494 111.2053 107.8154 108.0032 108.1235 121.3548 117.9564 120.6888 111.5213 111.1866 110.6874 108.0168 107.7654 107.4957 111.3408 112.3377 110.4018 108.0789 107.462 106.9962 119.2646 121.4657 119.2696 119.2832 119.2732 121.4436 120.0459 121.0667 118.8778 120.6869 121.162 118.1511 120.6783 120.5392 118.7824 120.0393 120.0234 119.9369 120.687 120.5362 118.7769 120.0426 119.9579 119.9995 120.0407 119.9525 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 13 13 13 4 4 10 10 10 36 36 36 8 8 8 36 36 36 1 1 1 2 2 2 25 25 25 4 4 4 26 26 26 27 27 27 11 11 11 12 12 12 28 28 28 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 15 15 15 35 35 35 3 3 3 14 14 14 35 35 35 2 2 18 18 2 2 16 16 13 13 19 19 13 13 17 17 16 16 22 22 16 16 20 20 13 13 49 49 16 16 50 50 17 17 51 51 17 17 53 53 19 19 54 54 1 1 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 4 4 4 9 9 9 4 4 4 13 13 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 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 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 2 5 25 7 33 34 1 5 25 16 18 5 31 32 5 31 32 14 15 35 14 15 35 8 26 27 8 26 27 8 26 27 3 31 32 3 31 32 3 31 32 9 29 30 9 29 30 9 29 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 33 34 1 33 34 1 33 34 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 17 19 17 19 21 49 21 49 20 22 20 22 23 50 23 50 21 51 21 51 24 53 24 53 20 52 20 52 24 54 24 54 18 52 18 52 23 55 23 55 22 55 22 55 -61.9096 179.9965 60.7313 179.994 61.989 -56.7145 149.7622 -93.2888 29.1912 119.9499 -60.0023 179.5738 57.8893 -61.1791 -59.3359 178.9796 59.9112 157.8612 -79.6941 40.7689 37.6273 160.072 -79.4649 -56.9956 63.4178 179.5491 -175.8927 -55.4793 60.652 60.8508 -178.7357 -62.6045 -60.2905 62.9118 179.2476 178.8585 -57.9393 58.3965 62.8062 -173.9915 -57.6557 59.9964 -62.7369 -179.2752 -177.5128 59.7538 -56.7844 -58.5053 178.7613 62.2231 174.5232 -66.855 54.7145 50.4801 169.1019 -69.3286 -66.3729 52.2489 173.8184 58.7001 178.3057 -61.3089 -178.7473 -59.1417 61.2437 -61.3677 58.238 178.6234 60.8443 179.7482 -61.5821 -175.9616 -57.0577 61.612 -59.6009 59.303 177.9726 60.4197 -60.2058 -179.6133 -61.5705 177.804 58.3966 179.9946 59.369 -60.0384 -57.4505 63.9315 -176.728 64.0466 -174.5714 -55.2309 -178.9182 -57.5362 61.8043 -179.9635 0.0411 -0.0125 179.9921 179.9831 -1.1556 0.0305 178.8918 -0.0094 -179.9902 179.9861 0.0053 -179.9967 0.0674 0.0079 -179.9279 0.0136 -179.9263 179.994 0.0541 -0.0252 179.9929 179.9944 0.0125 -0.0262 179.7317 -178.9123 0.8455 -0.0014 -179.9939 179.9363 -0.0562 0.0041 -179.7539 179.9451 0.187 0.0319 -179.9933 -179.9858 -0.0111 -0.0185 -179.9932 179.974 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 330 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18032 LenP2D= 54472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.05D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00214 0.00292 0.00361 0.00373 0.00385 0.00425 0.00436 0.00534 0.00823 0.00938 0.01115 0.01331 0.01597 0.01967 0.02002 0.02005 0.02070 0.02089 0.02092 0.02095 0.02099 0.02162 0.02167 0.02170 0.02174 0.02181 0.02197 0.02411 0.02531 0.03407 0.03577 0.03822 0.04356 0.04694 0.04776 0.04809 0.04833 0.04895 0.05051 0.05238 0.05432 0.05486 0.05544 0.05548 0.05557 0.05570 0.05636 0.05652 0.05710 0.05735 0.05871 0.06258 0.07770 0.08292 0.08771 0.09058 0.09892 0.11309 0.11854 0.12275 0.12538 0.12805 0.13657 0.14785 0.15599 0.15870 0.15944 0.15972 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16018 0.16025 0.16033 0.16044 0.16068 0.16126 0.16198 0.16529 0.16808 0.17138 0.17928 0.18901 0.19189 0.21785 0.21993 0.22070 0.22278 0.22398 0.22671 0.23094 0.23494 0.23991 0.24362 0.24638 0.25703 0.26817 0.28883 0.29156 0.29496 0.29691 0.29794 0.30069 0.30268 0.30450 0.32198 0.33837 0.33875 0.33975 0.33989 0.33998 0.34026 0.34051 0.34075 0.34126 0.34150 0.34152 0.34182 0.34187 0.34194 0.34197 0.34219 0.34229 0.34253 0.34324 0.34380 0.34481 0.34678 0.34883 0.35034 0.35038 0.35061 0.35211 0.35267 0.35269 0.35365 0.37236 0.38087 0.38466 0.39680 0.40746 0.41421 0.42054 0.43042 0.43662 0.44389 0.44405 0.45503 0.45695 0.45801 0.46525 0.47079 0.49188 0.55685 RFO step: Lambda=-3.06180507D-09. 1 2 3 0.00230580 0.00000218 0.00000000 0.00000073 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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-0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 2.71683 2.79930 2.81390 2.65788 2.80342 2.81657 1.94970 2.88826 2.09340 2.91274 2.08797 2.09124 2.93321 2.92397 2.92311 2.09475 2.89381 2.09840 2.09314 2.08677 2.11292 2.09306 2.09979 2.91445 2.91869 2.11759 2.09028 2.08859 2.09356 2.09049 2.08998 2.09361 2.73217 2.64896 2.08942 2.09251 2.08689 2.08874 2.08736 2.08956 2.73543 2.70639 2.71161 2.71098 2.70195 2.06525 2.64163 2.06598 2.63485 2.07061 2.07064 2.63967 2.07250 2.70339 2.07043 2.07080 2.01019 2.12601 2.02281 1.92127 1.92394 1.92814 1.87327 1.94146 1.86226 1.92025 1.93643 1.94894 1.89148 1.89221 1.92318 1.92750 1.87866 1.95805 1.91786 1.87286 1.93128 1.88954 1.89198 2.01135 1.90639 1.90513 1.88400 1.88550 1.86610 1.92928 1.90003 1.96414 1.89617 1.90397 1.86819 1.87802 1.90755 1.90424 1.92964 1.94918 1.89478 1.89803 1.93120 1.93019 1.93477 1.88596 1.88336 1.93332 1.95348 1.93331 1.87387 1.87990 1.88715 1.94226 1.94043 1.93426 1.88363 1.88104 1.87965 1.98843 2.19234 2.10241 1.92189 1.94384 1.93310 1.88912 1.89248 1.88184 1.91766 1.95157 1.92823 1.88578 1.89889 1.88028 2.07323 2.12583 2.08412 2.08746 2.06989 2.12584 2.09221 2.12245 2.06852 2.10382 2.06623 2.11313 2.09383 2.08181 2.10754 2.11721 2.06852 2.09746 2.11185 2.06999 2.10135 2.09996 2.09495 2.08828 2.09673 2.09738 2.08907 -1.31512 2.94409 0.82279 -3.09206 1.09506 -0.97435 1.83740 -2.41495 -0.31289 3.07817 -0.05987 3.07006 0.98861 -1.07947 -1.01517 -3.09662 1.11848 2.83944 -1.31474 0.77117 0.64284 2.77185 -1.42543 -1.23933 0.88214 2.91648 2.97676 -1.18495 0.84939 0.88511 3.00659 -1.24226 -1.12642 0.95736 2.98822 3.05373 -1.14567 0.88519 0.98048 3.06426 -1.18807 1.09238 -1.03137 -3.06607 -3.03453 1.12492 -0.90979 -0.98086 -3.10460 1.14389 3.11679 -1.07573 1.03181 0.96805 3.05871 -1.11693 -1.10302 0.98765 3.09519 1.00769 3.10803 -1.08521 -3.10364 -1.00330 1.08664 -1.03406 1.06628 -3.12696 1.07014 -3.13102 -1.01922 -3.07726 -0.99525 1.11656 -1.06514 1.01687 3.12867 1.02152 -1.07434 3.11466 -1.10532 3.08200 0.98782 3.11744 1.02158 -1.07261 -1.07995 1.01390 3.10795 1.02735 3.12120 -1.06794 3.08935 -1.09998 0.99407 -3.13611 0.00780 0.00214 -3.13715 3.13333 -0.00918 -0.00450 3.13618 0.00184 -3.14100 3.14118 -0.00166 3.14145 0.00273 0.00219 -3.13654 -0.00345 3.14001 3.13944 -0.00029 0.00022 -3.14147 3.14053 -0.00116 0.00290 -3.13988 -3.13780 0.00260 -0.00123 -3.14118 3.13742 -0.00253 0.00111 -3.13927 3.14081 0.00043 0.00075 3.14144 -3.14075 -0.00005 -0.00025 -3.14095 3.13970 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.013496 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.213492e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 4 9 4 13 8 10 36 5 25 8 26 27 7 11 12 28 9 29 30 31 32 33 34 14 15 35 37 38 39 40 41 42 16 18 43 44 45 46 47 48 17 19 20 22 21 49 23 50 21 51 52 24 53 24 54 55 1.4377 1.4813 1.4891 1.4065 1.4835 1.4905 1.0317 1.5284 1.1078 1.5414 1.1049 1.1066 1.5522 1.5473 1.5468 1.1085 1.5313 1.1104 1.1076 1.1043 1.1181 1.1076 1.1112 1.5423 1.5445 1.1206 1.1061 1.1052 1.1079 1.1062 1.106 1.1079 1.4458 1.4018 1.1057 1.1073 1.1043 1.1053 1.1046 1.1058 1.4475 1.4322 1.4349 1.4346 1.4298 1.0929 1.3979 1.0933 1.3943 1.0957 1.0957 1.3969 1.0967 1.4306 1.0956 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|-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 A98 A99 A100 A101 4 4 8 8 10 1 1 1 2 2 5 4 4 4 8 8 26 7 7 7 11 11 12 6 6 6 9 9 29 3 3 3 5 5 31 1 1 1 7 7 33 3 3 3 14 14 15 6 6 6 37 37 38 6 6 6 40 40 41 2 2 16 10 10 10 43 43 44 10 10 10 46 46 47 13 13 17 16 16 20 13 13 21 16 16 23 17 17 21 18 18 20 17 17 24 19 19 24 22 22 23 1 2 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 14 14 14 15 15 15 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 9 13 10 36 36 2 5 25 5 25 25 8 26 27 26 27 27 11 12 28 12 28 28 9 29 30 29 30 30 5 31 32 31 32 32 7 33 34 33 34 34 14 15 35 15 35 35 37 38 39 38 39 39 40 41 42 41 42 42 16 18 18 43 44 45 44 45 45 46 47 48 47 48 48 17 19 19 20 22 22 21 49 49 23 50 50 21 51 51 20 52 52 24 53 53 24 54 54 23 55 55 115.1797 121.8101 115.8988 110.0835 110.2375 110.4767 107.3279 111.241 106.6966 110.0173 110.9541 111.6692 108.3714 108.4144 110.1906 110.4369 107.6389 112.188 109.8854 107.3056 110.6542 108.2628 108.4027 115.2411 109.2286 109.1565 107.9459 108.0309 106.919 110.5404 108.8638 112.5374 108.6419 109.0884 107.0396 107.6003 109.2926 109.104 110.5637 111.679 108.5654 108.75 110.6487 110.5911 110.8548 108.0572 107.9086 110.7718 111.9268 110.77 107.3636 107.711 108.1256 111.2826 111.1788 110.8243 107.9249 107.7762 107.6961 113.9309 125.6108 120.458 110.1149 111.3742 110.7583 108.2398 108.4301 107.8226 109.8741 111.8147 110.481 108.0454 108.7992 107.7329 118.788 121.8009 119.411 119.6025 118.5956 121.8018 119.8763 121.6053 118.5183 120.5407 118.3871 121.072 119.9678 119.2794 120.7527 121.3068 118.5182 120.175 121.0006 118.6014 120.398 120.3185 120.0309 119.6505 120.1335 120.1705 119.696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 13 13 13 4 4 10 10 10 36 36 36 8 8 8 36 36 36 1 1 1 2 2 2 25 25 25 4 4 4 26 26 26 27 27 27 11 11 11 12 12 12 28 28 28 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 15 15 15 35 35 35 3 3 3 14 14 14 35 35 35 2 2 18 18 2 2 16 16 13 13 19 19 13 13 17 17 16 16 22 22 16 16 20 20 13 13 49 49 16 16 50 50 17 17 51 51 17 17 53 53 19 19 54 1 1 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 4 4 4 9 9 9 4 4 4 13 13 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 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 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 2 5 25 7 33 34 1 5 25 16 18 5 31 32 5 31 32 14 15 35 14 15 35 8 26 27 8 26 27 8 26 27 3 31 32 3 31 32 3 31 32 9 29 30 9 29 30 9 29 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 33 34 1 33 34 1 33 34 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 17 19 17 19 21 49 21 49 20 22 20 22 23 50 23 50 21 51 21 51 24 53 24 53 20 52 20 52 24 54 24 54 18 52 18 52 23 55 23 55 22 55 22 -75.3583 168.6801 47.1329 -177.1463 62.7566 -55.8135 105.3123 -138.3328 -17.8924 176.2256 -3.5832 175.9046 56.6462 -61.847 -58.1542 -177.4126 64.0942 162.6685 -75.3475 44.1652 36.8054 158.7894 -81.6979 -71.003 50.55 167.1071 170.5613 -67.8857 48.6714 50.7238 172.2768 -71.1661 -64.5393 54.8532 171.2121 174.9659 -65.6416 50.7173 56.1776 175.5701 -68.071 62.6063 -59.0758 -175.6558 -173.8475 64.4704 -52.1096 -56.1809 -177.8629 65.557 178.5944 -61.6201 59.1331 55.48 175.2655 -63.9813 -63.1838 56.6018 177.355 57.7491 178.0901 -62.1652 -177.8123 -57.4713 62.2734 -59.2336 61.1074 -179.1479 61.3206 -179.3905 -58.3884 -176.3077 -57.0188 63.9833 -61.0223 58.2666 179.2687 58.5155 -61.5695 178.4411 -63.3432 176.5718 56.5825 178.6027 58.5176 -61.4717 -61.8926 58.0735 178.0545 58.8479 178.814 -61.205 176.9924 -63.0416 56.9395 -179.6969 0.4322 0.1228 -179.7482 179.5396 -0.5176 -0.2576 179.6852 0.1047 -179.9691 179.9788 -0.095 179.9959 0.1592 0.1257 -179.7109 -0.197 179.91 179.8792 -0.0138 0.0115 -179.9928 179.9361 -0.0683 0.166 -179.9038 -179.7786 0.1516 -0.0714 -179.9766 179.7608 -0.1444 0.0637 -179.8654 179.9551 0.026 0.0435 179.9926 -179.952 -0.0029 -0.014 -179.9634 179.8915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,12,14,15,24,23,21,22,20,19,18,5,7,8,9,6,10,17,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:55OONCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;s6;s3s5;s1s7;s3;s6;s6;s2;s10;s10;s13;s16;s13;s16;s17;s18s20;s17;s19;s22s23;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3274131 0.1192677 0.1038281 -9.92573 -9.91625 -9.91016 -9.90888 -9.90628 -9.90209 -9.90073 -9.90030 -9.89918 -9.89816 -9.89804 -9.89662 -9.88931 -9.88446 -9.87985 -9.87760 -9.86872 -9.86782 -9.86550 -0.99649 -0.93997 -0.83571 -0.80481 -0.75273 -0.73364 -0.71596 -0.70302 -0.68180 -0.67932 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-0.23346 0.42764 -0.27190 0.31807 -0.17313 -0.01855 0.24465 -0.16688 0.22535 0.56340 -0.03458 0.18983 0.28493 -0.03293 0.25067 -0.24032 0.83528 0.43810 0.29584 0.26365 0.15031 -0.27521 0.11861 -0.54181 1.38476 -0.74984 -0.07557 -0.10656 -0.59278 0.07416 -0.41247 0.04567 -1.21301 -1.76498 -0.94923 -1.04813 0.03505 0.49277 -0.26980 0.47946 0.42605 -0.07695 0.22841 0.06935 0.44809 0.33185 0.01236 0.31651 0.30666 0.12900 -0.45840 0.26819 0.53062 -0.90724 -0.31829 0.67813 0.87865 -0.43395 -0.63901 0.67659 -0.57808 -0.50936 0.46771 0.07264 -1.09396 -0.68741 0.38103 0.67627 1.57491 1.13136 1.20457 -0.55984 -0.58079 0.55633 -0.25525 0.99751 1.07846 -0.83894 -0.06335 0.35270 0.38396 -0.08228 0.02343 -0.05676 0.44366 -0.51398 0.13293 0.27911 0.03037 0.53833 0.73396 -0.96983 -0.00806 0.35677 0.39695 -0.23921 0.02691 0.27840 0.09730 -0.08259 -0.30353 0.09667 -0.04430 0.02296 -0.32444 0.25709 -0.23812 -0.32931 -0.66187 -0.38076 -1.52271 -1.07761 -1.33824 0.97993 0.47092 -0.41420 0.53523 -1.22874 0.34642 -1.27780 0.92736 0.24631 0.68044 0.96022 0.56969 0.58283 0.62444 0.45213 1.59439 -0.46734 -0.52224 -0.37416 -0.33033 -0.32495 0.89949 2.26943 0.03877 -0.01044 0.00884 -0.05545 0.07214 -0.06001 0.00132 0.01033 -0.05571 0.06886 0.02827 0.00840 -0.00247 0.00085 -0.00389 0.02762 -0.00451 -0.00260 0.00420 -0.00789 -0.01560 0.08850 0.03800 -0.00813 -0.00046 0.00201 0.00627 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 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0989 -1.8803 0.6841 2.0034 -140.0833 -143.8154 -139.5951 -2.4014 -0.0632 4.1133 1.0813 -2.6508 1.5695 -2.4014 -0.0632 4.1133 171.0903 -2.8041 -3.4884 0.5363 -27.6052 -2.8163 61.2256 6.6339 0.0652 -1.8392 -10157.5016 -3131.8574 -1342.9115 -24.7063 20.9793 51.5337 13.5893 31.3319 25.2555 -2368.0751 -1916.2972 -800.7093 21.0794 -5.6588 -4.3710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,12,14,15,24,23,21,22,20,19,18,5,7,8,9,6,10,17,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:55OONCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;s6;s3s5;s1s7;s3;s6;s6;s2;s10;s10;s13;s16;s13;s16;s17;s18s20;s17;s19;s22s23;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2918502 0.1170175 0.0994593 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= 287 287 287 287 287 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 17853 LenP2D= 53616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 289 289 289 289 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1022.09612060903 -1022.25272262478 -0.156602015753 -1022.57965043895 -0.326927814167 -1022.59589393723 -0.016243498282 -1022.62201585175 -0.026121914515 -1022.62474132903 -0.002725477283 -1022.62487808630 -0.000136757265 -1022.62489798261 -0.000019896318 -1022.62475509609 0.000142886519 -1022.62476345456 -0.000008358465 -1022.62476175250 0.000001702054 -1022.62476396199 -0.000002209486 -1022.62476400553 -0.000000043543 -1022.62476400637 -0.000000000835 -1022.62476400652 -0.000000000152 -1022.62476400650 0.000000000018 -1022.62476401 16 1.018869150190e+03 -6.573044431377e+03 2.435074356192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 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. 3.89256487e-02 -7.39777202e-01 2.69161657e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009949607 -0.017747973 -0.016947002 0.001392572 0.021020273 -0.029968876 0.000768839 0.007432736 0.002409089 -0.022496043 -0.021737866 -0.015425872 -0.006320092 0.004245741 -0.002956455 -0.002672482 0.000378556 0.007836106 -0.003977638 -0.006118358 -0.006502149 0.013428519 0.008395134 -0.003571907 -0.004378394 0.026844249 0.004810092 -0.009059834 -0.003973139 0.015954794 -0.003291919 -0.006719397 0.001662194 0.002331810 0.002141088 -0.003590057 -0.011058809 0.001414695 0.034064852 -0.002934792 -0.003091689 0.004037168 -0.008031641 -0.000712330 -0.000135720 -0.005563584 0.001974574 -0.014744851 0.006501823 0.000040889 0.010020488 -0.011252176 0.003230471 -0.004089274 0.004668388 -0.003138443 -0.025062050 -0.003499250 0.001573477 0.023903926 0.019444707 -0.004522099 0.011342627 0.019396306 -0.005872485 -0.012152177 -0.019545864 0.004358845 -0.013915797 0.019449175 -0.004387883 0.017027617 0.003122266 -0.001950710 0.010536280 0.001256832 0.005607799 -0.003502264 0.005636457 -0.002898766 0.004857159 0.004118587 -0.005343473 -0.003660966 -0.000865015 0.005687276 0.005168767 0.003557696 0.003035990 -0.006089160 -0.004055352 0.003305708 0.002656423 0.000051792 -0.008505032 -0.012622603 0.008221145 0.004606469 0.001027710 -0.002000619 -0.003181222 0.011316705 -0.002808333 -0.006645017 -0.013088466 0.008574799 -0.004796879 0.005065197 -0.006454992 -0.003009998 0.001188072 0.005297689 -0.004014266 0.002799122 -0.000094618 0.006411833 0.004525326 -0.000107243 0.003337817 -0.007336086 -0.005770701 -0.003530588 0.000471006 -0.001854159 0.006547035 0.004167473 0.000856313 0.004275863 0.004795018 0.006167755 -0.004774609 -0.000473219 -0.004847659 -0.003684344 0.000250886 0.003125230 0.002952195 0.004403337 0.000221531 0.004868070 -0.005095554 -0.006031693 -0.004409515 -0.000415087 -0.006166335 0.001856346 -0.000981238 -0.006219160 0.002340185 0.001004266 0.005676376 -0.001476797 0.001417330 -0.000766575 0.000695205 0.006196520 0.002494142 -0.000302683 0.005686711 0.000294408 -0.000343924 -0.006408143 0.006120208 -0.001689034 -0.001867287 0.034064852 0.008782114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.65056978834 -1022.65058125755 -0.000011469212 -1022.65058126977 -0.000000012221 -1022.65058128267 -0.000000012899 -1022.65058128523 -0.000000002557 -1022.65058128547 -0.000000000239 -1022.65058128541 0.000000000060 -1022.65058128548 -0.000000000067 -1022.65058129 8 1.017294916734e+03 -6.487276176329e+03 2.393191845564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 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 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 -18.783963 -18.766135 -13.978056 -9.995324 -9.963010 -9.938665 -9.928050 -9.917266 -9.911954 -9.910223 -9.904389 -9.901531 -9.900877 -9.900120 -9.899473 -9.896876 -9.896709 -9.895439 -9.894838 -9.889422 -9.885750 -9.878904 -9.876570 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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 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 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 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 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13238 0.85936 0.94375 0.91463 1.21603 1.03854 1.16467 0.39285 0.22499 0.36280 1.13232 0.85935 0.93959 0.91876 1.00974 1.27178 1.15035 0.19806 0.46223 0.35234 1.15940 0.83097 0.83282 0.79179 0.93140 1.05153 1.04976 0.14366 0.25461 0.28285 1.17456 0.81393 0.76118 0.53742 0.67842 0.80714 0.99006 0.02232 0.01765 0.16678 1.17426 0.81411 0.72558 0.64060 0.88705 0.89039 0.90010 0.11526 0.15253 0.18190 1.17435 0.81422 0.72569 0.53630 0.84545 0.88452 0.87491 0.02335 0.06877 0.06624 1.17430 0.81416 0.72514 0.63782 0.86332 0.87775 0.91985 0.06400 0.14016 0.19244 1.17433 0.81424 0.73012 0.63572 0.90184 0.90085 0.82670 0.13323 0.18538 0.08224 1.17442 0.81410 0.74488 0.63070 0.95227 0.81635 0.81180 0.15419 0.05522 0.11003 1.17441 0.81421 0.73445 0.52933 0.80863 0.86585 0.89418 0.03586 0.06752 0.08651 1.17426 0.81433 0.72453 0.69779 0.90991 0.91288 0.87853 0.22747 0.21712 0.16177 1.17428 0.81431 0.72533 0.69773 0.90002 0.88765 0.91006 0.20331 0.17552 0.22077 1.17444 0.81383 0.77391 0.32046 0.85743 0.80779 0.86514 -0.13069 0.18853 0.03430 1.17426 0.81430 0.72506 0.69823 0.91757 0.89496 0.89374 0.23827 0.18212 0.18020 1.17427 0.81431 0.72793 0.67481 0.89867 0.89334 0.91101 0.18627 0.15780 0.22362 1.17431 0.81377 0.74865 0.49764 0.89463 0.80202 0.92352 -0.09584 0.21391 -0.08869 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0.51291 0.26913 0.51015 0.28715 0.51623 0.25391 0.51280 0.21437 0.51576 0.24799 0.51651 0.26151 0.51610 0.24807 0.51632 0.25721 0.51635 0.25863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249986 -0.294510 -0.328788 0.030543 -0.481782 -0.013798 -0.408940 -0.384642 -0.263970 -0.010953 -0.718597 -0.708982 0.294843 -0.718723 -0.662004 0.116086 0.431973 -0.385142 -0.371878 -0.464746 -0.251104 -0.424197 -0.239206 -0.239551 0.220523 0.234070 0.210867 0.218359 0.185265 0.214380 0.228813 0.198937 0.230229 0.187818 0.179837 0.247229 0.209704 0.223522 0.202121 0.215074 0.212023 0.201335 0.223321 0.208120 0.215690 0.211919 0.217963 0.202700 0.229857 0.272832 0.236250 0.221978 0.235831 0.226465 0.225022 0.00000 -6.09107213e-01 -5.19169791e-01 3.37350535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5482 -1.3196 0.8575 2.2076 -139.1429 -141.7680 -140.8458 5.4445 -0.2885 3.1892 1.4427 -1.1824 -0.2603 5.4445 -0.2885 3.1892 148.8318 -14.6608 8.4162 -4.2000 15.5019 1.2429 56.5066 8.6292 -1.2211 -1.8265 -9977.2540 -3724.8697 -1455.7016 -304.8606 60.5207 -545.6456 164.9474 77.3072 149.1492 -2435.1212 -1919.6836 -915.7059 39.4622 7.5748 -161.4140 0 -1022.6505813 2.902E-9 4.343E-6 1.0725932,-0.8790897,-0.1935035,4.0478662,-0.2145195,2.3710792 C01 [X(C21H31N1O2)] -0.6091072 -0.5191698 0.3373505 @ -0.000006243 0.000010596 0.000001022 -0.000015666 -0.000005033 -0.000014381 0.000006935 0.000000741 0.000006464 0.000012022 0.000000358 0.000005173 0.000010200 0.000000527 -0.000001714 0.000001533 -0.000000819 -0.000002890 0.000000872 0.000003858 0.000004876 -0.000006445 0.000001852 0.000001056 0.000000157 -0.000007664 -0.000007352 -0.000003426 -0.000000596 0.000000784 0.000000629 0.000001304 -0.000002934 0.000000040 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0.000000847 0.000000021 -0.000000293 -0.000001519 -0.000000857 0.000000460 -0.000001750 0.000000448 -0.000000883 -0.000002079 -0.000000413 -0.000000844 -0.000002458 -0.000000269 -0.000001685 -0.000000280 0.000001475 -0.000000984 0.000000550 0.000000173 -0.000002203 -0.000001492 -0.000001126 -0.000000442 -0.000000752 -0.000002513 -0.000002639 0.000001029 0.000000983 -0.000000962 -0.000000101 0.000001600 -0.000000826 0.000001378 0.000001389 0.000000546 0.000001904 -0.000001166 0.000001379 0.000000678 -0.000001538 0.000000334 0.000000129 -0.000000755 0.000000617 0.000000703 0.000002463 -0.000000114 0.000001993 -0.000000444 0.000000826 0.000000155 298.2301999999998 AuxInfo=1/0/N:11,12,14,15,24,23,21,22,20,19,18,5,7,8,9,6,10,17,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:55OONCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;s6;s3s5;s1s7;s3;s6;s6;s2;s10;s10;s13;s16;s13;s16;s17;s18s20;s17;s19;s22s23;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178089 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:11,12,14,15,24,23,21,22,20,19,18,5,7,8,9,6,10,17,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:55OONCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;s6;s3s5;s1s7;s3;s6;s6;s2;s10;s10;s13;s16;s13;s16;s17;s18s20;s17;s19;s22s23;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18784.inp" -scrdir="/scratch/" chk=000178089-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178089 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000045 0.068716 0.023338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.756441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2054.1388406643 302 700 302 90 90 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 55 55 55 1.00e+00 60 F C21H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,12,14,15,24,23,21,22,20,19,18,5,7,8,9,6,10,17,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3/rA:55OONCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;s6;s3s5;s1s7;s3;s6;s6;s2;s10;s10;s13;s16;s13;s16;s17;s18s20;s17;s19;s22s23;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2918502 0.1170175 0.0994593 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= 21321 NPrTT= 106627 LenC2= 17853 LenP2D= 53616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 285 286 287 288 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1022.15798349342 -1022.29896439713 -0.140980903709 -1022.60181286709 -0.302848469954 -1022.61514500378 -0.013332136696 -1022.64740168990 -0.032256686123 -1022.65008940845 -0.002687718547 -1022.65023965545 -0.000150246996 -1022.65026521483 -0.000025559382 -1022.65052505589 -0.000259841059 -1022.65053340759 -0.000008351703 -1022.65053043972 0.000002967869 -1022.65053423730 -0.000003797575 -1022.65053433883 -0.000000101528 -1022.65053434011 -0.000000001287 -1022.65053434029 -0.000000000182 -1022.65053434033 -0.000000000033 -1022.65053434 16 1.017295079453e+03 -6.487276341182e+03 2.393191886724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 939524096 MDV= 939335839 LenX= 939335839 LenY= 939244194 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523240 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= 710000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 5.37D+02 1.06D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.45D+02 2.04D+00. 165 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.03D-01 5.67D-02. 165 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.29D-04 7.91D-04. 81 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.95D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.68D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.51D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 747 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.646 1.497 186.420 -13.863 -9.856 242.002 524.514 9.387 268.145 -27.311 -27.633 503.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8950.200S 2017-09-14T06:28:36.000+02:00 -18.78396 -18.76611 -13.97805 -9.99532 -9.96301 -9.93866 -9.92805 -9.91727 -9.91196 -9.91022 -9.90440 -9.90153 -9.90088 -9.90012 -9.89948 -9.89688 -9.89671 -9.89545 -9.89483 -9.88941 -9.88575 -9.87891 -9.87657 -9.87603 -0.97455 -0.92424 -0.82159 -0.78664 -0.74029 -0.73159 -0.71488 -0.69445 -0.67644 -0.66816 -0.65057 -0.64199 -0.61789 -0.60750 -0.59821 -0.56244 -0.55529 -0.55020 -0.53263 -0.51875 -0.51329 -0.49395 -0.47803 -0.46056 -0.45080 -0.44452 -0.43526 -0.42445 -0.41728 -0.41249 -0.40464 -0.39571 -0.39019 -0.38552 -0.37615 -0.37359 -0.37065 -0.36045 -0.35371 -0.35202 -0.35048 -0.34343 -0.34036 -0.33194 -0.33153 -0.32950 -0.32878 -0.31460 -0.31085 -0.30634 -0.30336 -0.29947 -0.29626 -0.29274 -0.28631 -0.28513 -0.27833 -0.27683 -0.27395 -0.27080 -0.25935 -0.22920 -0.21811 -0.21696 -0.17590 -0.16997 -0.06037 -0.03706 0.00328 0.04972 0.05502 0.06141 0.07433 0.08015 0.08302 0.09327 0.09697 0.10597 0.10967 0.11056 0.11509 0.11988 0.12691 0.12964 0.13397 0.13435 0.13950 0.14171 0.14319 0.14509 0.14739 0.14938 0.15467 0.15648 0.16185 0.16374 0.16581 0.16811 0.17483 0.17712 0.18277 0.18628 0.18788 0.19074 0.19305 0.19426 0.20277 0.20384 0.20581 0.21308 0.21715 0.22117 0.22509 0.23066 0.23371 0.23928 0.24427 0.24516 0.25261 0.25682 0.26158 0.26767 0.27366 0.27749 0.28294 0.28374 0.29185 0.30279 0.30655 0.30937 0.31397 0.31886 0.32131 0.32780 0.33236 0.33701 0.33996 0.34665 0.34885 0.35571 0.35840 0.36156 0.36284 0.36460 0.37054 0.37129 0.37397 0.37923 0.38535 0.38691 0.39723 0.40058 0.40288 0.40382 0.40796 0.41834 0.42195 0.42603 0.42774 0.42983 0.43840 0.44052 0.44954 0.45250 0.45729 0.47062 0.47523 0.47986 0.48927 0.49578 0.49913 0.51331 0.52302 0.53064 0.54255 0.55532 0.57397 0.59209 0.59465 0.59829 0.61156 0.62982 0.63672 0.64521 0.65907 0.67810 0.69426 0.72528 0.73422 0.74259 0.77039 0.78718 0.79597 0.81171 0.82479 0.84700 0.86378 0.86941 0.87601 0.90391 0.91366 0.91664 0.92325 0.93945 0.94818 0.95583 0.96755 0.96847 0.97293 0.98387 0.98780 0.99703 1.01777 1.02062 1.03011 1.03958 1.04611 1.04869 1.05292 1.05898 1.06134 1.08680 1.09621 1.09943 1.10188 1.12546 1.13414 1.14541 1.15455 1.15617 1.17027 1.17622 1.18291 1.19668 1.21219 1.21587 1.22419 1.23566 1.25005 1.26477 1.27373 1.29696 1.32029 1.33080 1.34806 1.35803 1.37115 1.41775 1.44390 1.45501 1.48736 1.53838 1.77502 1.83838 22.26982 22.46060 22.48022 22.50239 22.52106 22.56944 22.58040 22.58128 22.60544 22.62243 22.63381 22.64141 22.65174 22.66158 22.66588 22.67223 22.68856 22.69804 22.73122 22.76900 22.79909 31.51515 41.54605 41.58874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250152 -0.294521 -0.328780 0.030690 -0.481777 -0.013684 -0.408889 -0.384774 -0.263770 -0.010982 -0.718668 -0.709085 0.294794 -0.718691 -0.661866 0.116268 0.432022 -0.385329 -0.372088 -0.464787 -0.250937 -0.424133 -0.239158 -0.239611 0.220545 0.234055 0.210876 0.218331 0.185241 0.214340 0.228814 0.198961 0.230217 0.187749 0.179809 0.247226 0.209723 0.223497 0.202127 0.215086 0.212050 0.201357 0.223327 0.208121 0.215690 0.211879 0.217929 0.202682 0.229917 0.272888 0.236250 0.221909 0.235822 0.226437 0.225056 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.250152 -0.294521 -0.081554 0.251236 -0.036847 0.204648 -0.009308 0.043001 0.154196 0.168826 -0.083321 -0.080592 0.294794 -0.071554 -0.029376 0.116268 0.432022 -0.155412 -0.099201 -0.228537 -0.029028 -0.188312 -0.012720 -0.014556 0.00000 -6.94228531e-01 -4.47138082e-01 2.69145118e-01 3.19646064e+02 1.49671068e+00 1.86419790e+02 -1.38630427e+01 -9.85580245e+00 2.42002470e+02 -12.0748 -5.0858 0.0003 0.0006 0.0007 5.3685 9.1491 14.0715 21.2255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6976 11.5603 20.9458 27.3091 29.5878 43.1539 46.1895 54.0570 90.1947 104.1013 127.8344 135.7742 146.3447 176.0691 186.4989 189.4522 206.7369 217.0472 232.2609 234.3009 250.0275 255.6739 263.9699 290.5094 315.3715 361.5032 368.1460 400.0338 409.0469 417.7639 426.7926 459.4307 463.0998 469.5013 479.8881 506.0065 513.1186 545.2194 571.3290 572.4396 614.0140 640.4370 677.8311 720.1030 739.6943 757.0499 780.7288 782.5819 785.1986 805.3827 820.6123 826.4359 863.0989 865.9535 885.7182 893.2892 909.9170 914.2102 915.2900 921.2182 930.0714 950.1957 954.0524 960.2937 975.2678 981.2911 995.8747 999.4284 1008.8420 1022.3670 1044.8822 1064.8615 1073.8972 1085.8205 1099.7985 1115.3613 1132.8310 1139.7514 1146.2058 1147.0168 1167.2224 1170.2723 1175.8721 1181.6487 1187.8170 1207.6374 1216.9131 1226.2559 1235.9207 1241.6094 1254.4192 1266.7040 1300.4807 1305.4669 1312.1531 1322.0059 1337.5914 1340.4025 1354.3955 1358.0529 1364.4336 1370.6423 1374.7098 1376.7503 1387.4975 1389.8340 1393.6078 1403.2750 1425.8071 1439.0806 1444.4482 1445.6955 1451.9728 1456.6428 1462.6007 1467.6351 1468.2476 1469.6235 1475.8937 1477.4696 1482.3328 1485.5637 1489.8427 1493.4453 1514.0540 1581.0203 1596.6598 1633.5851 2848.8494 2873.0187 2948.2105 2964.2746 2966.3034 2970.4206 2973.5360 2980.3364 2990.3798 3006.8991 3008.8247 3019.9987 3036.7332 3044.6046 3055.0504 3064.4274 3065.5278 3066.9790 3070.1460 3076.2623 3077.4532 3082.0537 3088.8709 3119.9961 3126.1576 3134.6674 3148.1964 3154.1719 3170.9851 3175.9205 3405.1989 4.2832 3.5717 4.2428 3.1491 3.1153 3.0002 3.1359 3.2652 3.7518 4.3453 2.5579 4.2374 3.4788 3.8913 1.3407 1.5128 1.6357 1.8400 1.2546 1.3968 2.4991 2.8493 2.2721 2.8558 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