Gaussian 09 GINC-KIMIK2070 CBGUSER 000133160 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:14,10,6,4,8,12,11,7,3,5,9,13,15,16,19,20,17,18,21,22,1,2/CRV:6.3,7.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56OO1CCCCCCCCC3C3C3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s15;;s17;s16;s17s19;s18;s1s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s19;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17779.inp" -scrdir="/scratch/" chk=000133160.chk nprocshared=4 mem=3GB #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 000133160 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 16 16 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 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 17 18 18 18 19 19 20 21 21 21 22 56 22 5 7 23 24 6 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 12 39 40 15 41 42 43 44 16 45 19 46 47 18 20 48 49 21 50 51 20 53 52 22 54 55 1.3562 0.9809 1.2242 1.5344 1.5331 1.0971 1.0978 1.5331 1.5331 1.0975 1.097 1.5318 1.0969 1.0973 1.5291 1.096 1.0966 1.5018 1.0965 1.0968 1.5008 1.0966 1.0971 1.5027 1.0963 1.0966 1.5204 1.0962 1.0962 1.341 1.0873 1.087 1.3422 1.0888 1.0944 1.0947 1.0948 1.5009 1.0895 1.5017 1.0963 1.0969 1.5305 1.5017 1.0974 1.0964 1.5253 1.0973 1.0971 1.3415 1.0878 1.0872 1.5073 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 5 5 5 7 7 23 6 6 6 8 8 25 3 3 3 9 9 27 4 4 4 10 10 29 3 3 3 11 11 31 4 4 4 12 12 33 5 5 5 13 13 35 6 6 6 14 14 37 7 7 12 8 8 11 9 9 15 10 10 10 42 42 43 13 13 16 15 15 15 19 19 46 18 18 18 20 20 48 17 17 17 21 21 50 16 16 20 17 17 19 18 18 18 22 22 54 1 1 2 1 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 56 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 12 39 39 11 40 40 15 41 41 42 43 44 43 44 44 16 45 45 19 46 47 46 47 47 20 48 49 48 49 49 21 50 51 50 51 51 20 53 53 19 52 52 22 54 55 54 55 55 2 21 21 111.9567 113.1619 109.7837 109.0549 108.597 109.4126 106.6217 113.3143 109.4867 109.2118 109.358 108.5736 106.678 113.1089 109.0655 109.4231 108.6517 109.662 106.7249 111.2491 110.2841 109.4744 108.8202 109.734 107.189 111.9113 109.5559 109.3557 108.3681 110.7528 106.753 112.6942 108.8383 109.2621 108.2473 110.9953 106.5928 112.6681 108.8496 109.5402 108.2249 110.5704 106.7923 111.6001 109.8727 109.8064 109.0243 109.2135 107.2171 123.7698 116.7154 119.5148 123.4091 116.9529 119.6374 127.0174 115.296 117.6854 110.2881 110.9981 110.9538 108.1082 108.1199 108.2684 127.2386 117.4215 115.3393 111.7796 108.6376 110.2593 108.6515 110.8304 106.5023 113.8221 108.0541 110.4199 107.4242 110.9772 105.7302 113.8335 108.2912 109.7764 109.3139 108.8617 106.5073 123.8197 116.9371 119.2416 123.9186 116.6688 119.4123 110.4746 110.8739 110.7106 108.0541 109.7623 106.8638 123.4419 112.6112 123.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 7 7 7 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 31 31 32 32 4 4 33 33 34 34 5 5 35 35 36 36 6 6 6 37 37 37 38 38 38 7 7 39 39 9 9 41 41 13 13 13 45 45 45 15 15 46 46 47 47 20 20 20 48 48 48 49 49 49 18 18 48 48 49 49 17 17 17 50 50 50 51 51 51 16 16 53 53 18 18 54 54 55 55 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 2 21 9 27 28 9 27 28 9 27 28 11 31 32 11 31 32 11 31 32 10 29 30 10 29 30 10 29 30 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 12 39 12 39 12 39 11 40 11 40 11 40 15 41 15 41 15 41 42 43 44 42 43 44 42 43 44 8 40 8 40 16 45 16 45 19 46 47 19 46 47 20 53 20 53 20 53 21 50 51 21 50 51 21 50 51 19 52 19 52 19 52 22 54 55 22 54 55 22 54 55 17 52 17 52 1 2 1 2 1 2 -0.6065 -179.5638 -179.2725 59.7052 -56.7 -57.7717 -178.794 64.8008 58.7065 -62.3158 -178.721 179.3103 59.09 -57.5896 57.1442 -63.0761 -179.7557 -58.869 -179.0893 64.2311 178.5517 57.7054 -59.9968 56.1826 -64.6638 177.634 -60.2851 178.8685 61.1663 -62.6038 177.3114 61.2811 59.8369 -60.2479 -176.2782 175.8744 55.7896 -60.2407 63.6308 -176.3216 -59.8922 -175.113 -55.0653 61.3641 -58.8086 61.239 177.6684 -178.5833 -57.5256 60.1654 -56.8809 64.1767 -178.1323 60.1169 -178.8255 -61.1344 117.3984 -62.6743 -121.6902 58.2371 -4.9073 175.02 119.5065 -60.7633 -120.0688 59.6613 -3.415 176.3151 -122.1849 58.2297 117.4079 -62.1775 0.7641 -178.8212 -179.8054 60.4039 -60.0287 58.6444 -61.1463 178.421 -58.2102 -178.0009 61.5665 -179.9996 0.2771 0.075 -179.6483 -179.9992 -0.2934 -0.4225 179.2832 -117.6663 122.4518 6.0905 62.6226 -57.2592 -173.6205 119.2435 -61.214 -120.8829 58.6597 -4.1912 175.3513 -63.1281 175.0798 59.1758 177.6496 55.8575 -60.0465 62.4596 -59.3324 -175.2365 122.3302 -57.8681 -118.0899 61.7118 -2.9617 176.8401 -56.7225 -176.4869 65.082 64.5016 -55.2629 -173.694 -179.5286 60.7069 -57.7242 -179.9923 0.2111 0.4751 -179.3215 122.2824 -56.6689 -116.2683 64.7803 -0.0797 -179.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17469 LenP2D= 52330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.93D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00104 0.00179 0.00267 0.00308 0.00320 0.00374 0.00391 0.00397 0.00462 0.00510 0.00569 0.00639 0.00737 0.01129 0.01593 0.01616 0.01632 0.01813 0.01872 0.02233 0.02402 0.02511 0.03227 0.03325 0.03516 0.03549 0.03607 0.03682 0.03749 0.03968 0.04065 0.04132 0.04332 0.04440 0.04516 0.04696 0.04840 0.04854 0.04880 0.04972 0.05081 0.05264 0.05327 0.05446 0.05476 0.05541 0.05637 0.05712 0.06134 0.06370 0.07693 0.08257 0.08370 0.08443 0.08527 0.08596 0.08757 0.08863 0.09398 0.09435 0.09485 0.09593 0.09661 0.09974 0.12129 0.12208 0.12244 0.12332 0.12386 0.12599 0.12813 0.12855 0.13090 0.13279 0.13670 0.15516 0.15551 0.15851 0.15973 0.15981 0.16008 0.16032 0.16053 0.16222 0.16330 0.17026 0.19309 0.21000 0.21078 0.21733 0.21786 0.21906 0.21947 0.22054 0.22111 0.22267 0.22582 0.22671 0.23102 0.24126 0.24966 0.25767 0.28400 0.28897 0.29075 0.29184 0.29402 0.29699 0.29757 0.30114 0.30610 0.31526 0.31703 0.31926 0.32093 0.32141 0.32308 0.32513 0.33198 0.33413 0.33836 0.33925 0.33948 0.33986 0.34000 0.34007 0.34025 0.34035 0.34037 0.34045 0.34055 0.34060 0.34080 0.34091 0.34108 0.34127 0.34150 0.34159 0.34197 0.34214 0.34274 0.34379 0.34490 0.34719 0.34918 0.34981 0.35042 0.35069 0.35109 0.35176 0.35539 0.37191 0.40918 0.46760 0.51368 0.56105 0.57100 0.58431 0.75124 0.89069 1.30689 RFO step: Lambda=-1.67239050D-08. 1 2 3 0.00155473 0.00000161 0.00000000 0.00000059 0.00000001 0.00000001 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 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 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-0.00092 -0.00110 -0.00098 -0.00116 -0.00095 -0.00112 2.64758 1.88640 2.36669 2.92049 2.93824 2.09264 2.09656 2.91872 2.94218 2.09707 2.09557 2.93585 2.09732 2.09798 2.92129 2.10108 2.10288 2.86308 2.09885 2.09486 2.86582 2.09734 2.09538 2.86504 2.09924 2.09449 2.91945 2.09642 2.09578 2.57010 2.08204 2.08481 2.56592 2.08400 2.08920 2.09177 2.08934 2.87325 2.08317 2.87559 2.10270 2.09098 2.93917 2.86497 2.09723 2.08915 2.91425 2.09005 2.09397 2.56697 2.08281 2.08497 2.86763 2.09523 2.08742 1.93218 1.95796 1.92070 1.91198 1.91697 1.89857 1.85465 1.97897 1.90657 1.90596 1.90583 1.90414 1.85853 1.98877 1.90454 1.90796 1.89373 1.90917 1.85490 1.99161 1.90094 1.89994 1.90095 1.88790 1.87942 1.97176 1.88996 1.90501 1.91177 1.91954 1.86239 1.97562 1.88990 1.90979 1.90657 1.91700 1.86130 1.99110 1.88660 1.90821 1.90100 1.91157 1.86076 1.96502 1.90508 1.90414 1.91613 1.91438 1.85582 2.18384 2.02146 2.07768 2.19388 2.01907 2.07020 2.18270 2.02482 2.07560 1.94449 1.93377 1.93960 1.88048 1.88951 1.87330 2.19357 2.07044 2.01917 1.95890 1.89242 1.92775 1.89770 1.92280 1.86115 1.97791 1.87796 1.90748 1.91629 1.91730 1.86305 1.98708 1.89702 1.90952 1.91363 1.88280 1.87034 2.19228 2.02067 2.07023 2.17478 2.03147 2.07690 1.98541 1.92709 1.94098 1.86942 1.87940 1.85543 2.12978 1.93157 2.22175 0.01194 3.14122 3.01311 0.89369 -1.12815 -1.13021 3.03356 1.01172 0.90280 -1.21662 3.04473 3.03964 0.91892 -1.10220 0.89766 -1.22306 3.03901 -1.12553 3.03694 1.01582 3.12106 0.99305 -1.05164 0.99125 -1.13676 3.10174 -1.03495 3.12023 1.07554 -1.17914 2.98744 0.96509 0.95107 -1.16553 3.09531 2.97585 0.85925 -1.16310 1.14387 -3.02209 -1.00303 -3.01391 -0.89668 1.12238 -0.99740 1.11983 3.13889 -3.09891 -0.96643 1.05470 -0.97091 1.16157 -3.10048 1.06710 -3.08360 -1.06247 1.92098 -1.19878 -2.25385 0.90958 -0.21225 2.95117 2.03977 -1.09262 -2.13624 1.01456 -0.10047 3.05033 -2.15528 0.99824 2.01867 -1.11100 -0.01021 -3.13988 -3.08540 1.10444 -0.97665 1.07156 -1.02178 -3.10287 -0.96163 -3.05497 1.14713 -3.11869 0.01345 0.00042 3.13256 -3.11807 0.02556 0.01128 -3.12827 -2.06923 2.11738 0.08394 1.07038 -1.02619 -3.05964 2.36081 -0.78096 -1.82887 1.31254 0.20487 -2.93690 -0.95070 -3.08907 1.15715 -3.07268 1.07214 -0.96483 1.19382 -0.94455 -2.98151 2.18314 -0.94904 -1.99969 1.15131 0.04405 -3.08813 -1.10948 3.07146 1.01610 1.01974 -1.08251 -3.13787 3.05097 0.94872 -1.10664 -3.13529 -0.00334 0.00648 3.13844 2.85972 -0.29500 -1.28908 1.83939 0.70034 -2.45437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.007269 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.099690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 17 18 18 18 19 19 20 21 21 21 22 56 22 5 7 23 24 6 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 12 39 40 15 41 42 43 44 16 45 19 46 47 18 20 48 49 21 50 51 20 53 52 22 54 55 1.4011 0.9982 1.2524 1.5455 1.5549 1.1074 1.1095 1.5445 1.557 1.1097 1.1089 1.5536 1.1099 1.1102 1.5459 1.1118 1.1128 1.5151 1.1107 1.1086 1.5165 1.1099 1.1088 1.5161 1.1109 1.1084 1.5449 1.1094 1.109 1.36 1.1018 1.1032 1.3578 1.1028 1.1056 1.1069 1.1056 1.5205 1.1024 1.5217 1.1127 1.1065 1.5553 1.5161 1.1098 1.1055 1.5422 1.106 1.1081 1.3584 1.1022 1.1033 1.5175 1.1087 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 5 5 5 7 7 23 6 6 6 8 8 25 3 3 3 9 9 27 4 4 4 10 10 29 3 3 3 11 11 31 4 4 4 12 12 33 5 5 5 13 13 35 6 6 6 14 14 37 7 7 12 8 8 11 9 9 15 10 10 10 42 42 43 13 13 16 15 15 15 19 19 46 18 18 18 20 20 48 17 17 17 21 21 50 16 16 20 17 17 19 18 18 18 22 22 54 1 1 2 1 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 56 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 12 39 39 11 40 40 15 41 41 42 43 44 43 44 44 16 45 45 19 46 47 46 47 47 20 48 49 48 49 49 21 50 51 50 51 51 20 53 53 19 52 52 22 54 55 54 55 55 2 21 21 110.6951 112.1838 110.0476 109.5475 109.8339 108.7803 106.2645 113.3914 109.237 109.2012 109.194 109.1013 106.4841 113.9479 109.121 109.3188 108.505 109.3864 106.277 114.1068 108.9225 108.8566 108.9181 108.1654 107.6845 112.9718 108.287 109.1497 109.5374 109.9811 106.7072 113.1908 108.2827 109.4219 109.2426 109.8368 106.6447 114.0807 108.0952 109.3314 108.918 109.5265 106.6144 112.5913 109.1494 109.0971 109.7873 109.6861 106.3318 125.1245 115.8191 119.0448 125.6999 115.686 118.612 125.0639 116.0106 118.9221 111.4117 110.7955 111.1322 107.7426 108.2598 107.3331 125.6771 118.6298 115.6931 112.2453 108.4259 110.4497 108.7284 110.165 106.6359 113.3283 107.5973 109.2915 109.7912 109.8554 106.7452 113.8507 108.6928 109.4048 109.6452 107.8769 107.1615 125.6016 115.7806 118.6178 124.6104 116.3939 118.9937 113.7584 110.4162 111.2069 107.1088 107.682 106.3067 122.0229 110.6704 127.3025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 7 7 7 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 31 31 32 32 4 4 33 33 34 34 5 5 35 35 36 36 6 6 6 37 37 37 38 38 38 7 7 39 39 9 9 41 41 13 13 13 45 45 45 15 15 46 46 47 47 20 20 20 48 48 48 49 49 49 18 18 48 48 49 49 17 17 17 50 50 50 51 51 51 16 16 53 53 18 18 54 54 55 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 2 21 9 27 28 9 27 28 9 27 28 11 31 32 11 31 32 11 31 32 10 29 30 10 29 30 10 29 30 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 12 39 12 39 12 39 11 40 11 40 11 40 15 41 15 41 15 41 42 43 44 42 43 44 42 43 44 8 40 8 40 16 45 16 45 19 46 47 19 46 47 20 53 20 53 20 53 21 50 51 21 50 51 21 50 51 19 52 19 52 19 52 22 54 55 22 54 55 22 54 55 17 52 17 52 1 2 1 2 1 0.6847 179.989 172.6552 51.2195 -64.6221 -64.7396 173.8248 57.9832 51.7434 -69.6922 174.4662 174.1787 52.6698 -63.1321 51.4525 -70.0564 174.1417 -64.4682 174.023 58.221 178.8004 56.8704 -60.2863 56.7722 -65.1578 177.6855 -59.3165 178.7535 61.5968 -67.5784 171.147 55.2755 54.4738 -66.8008 177.3277 170.4828 49.2082 -66.6633 65.5487 -173.1438 -57.4596 -172.6746 -51.3671 64.3171 -57.137 64.1705 179.8547 -177.5712 -55.3882 60.4119 -55.6387 66.5443 -177.6556 61.1319 -176.6851 -60.885 110.0736 -68.6753 -129.1262 52.1249 -12.1509 169.1002 116.7793 -62.6809 -122.4887 58.051 -5.8445 174.6953 -123.464 57.218 115.6854 -63.6326 -0.5617 -179.8798 -176.7904 63.2713 -55.9676 61.3874 -58.5508 -177.7898 -55.1072 -175.0455 65.7156 -178.6742 0.7717 0.0376 179.4835 -178.6497 1.466 0.6501 -179.2342 -118.5331 121.3402 4.8346 61.3542 -58.7725 -175.2781 135.252 -44.7694 -104.7971 75.1815 11.7248 -168.2965 -54.4993 -177.0224 66.27 -176.0746 61.4023 -55.3053 68.3779 -54.1452 -170.8528 125.0654 -54.4062 -114.597 65.9315 2.5002 -176.9713 -63.5849 175.9631 58.2019 58.4136 -62.0383 -179.7995 174.7945 54.3425 -63.4187 -179.6543 -0.1955 0.3676 179.8264 163.9024 -16.8391 -73.8028 105.4557 40.1808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 H 1S 2S 24 H 1S 2S 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 56 H 1S 2S 1 -0.5540 1.4324 0.0615 1.5371 -134.5067 -144.9788 -131.5977 3.9110 -5.1206 -2.2540 2.5210 -7.9510 5.4300 3.9110 -5.1206 -2.2540 -2.8268 51.5666 2.1680 -20.4963 -6.2521 14.4119 -19.7228 -19.2171 10.0653 -4.3844 -7165.7172 -4350.1829 -1707.5700 28.3859 -1.5142 99.7994 -38.6889 35.0684 -27.0777 -1889.7444 -1461.2409 -974.3950 -2.1168 -23.4988 5.4740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,10,6,4,8,12,11,7,3,5,9,13,15,16,19,20,17,18,21,22,1,2/CRV:6.3,7.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56OO1CCCCCCCCC3C3C3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s15;;s17;s16;s17s19;s18;s1s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s19;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2326825 0.1692130 0.1203688 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= 278 278 278 280 280 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17356 LenP2D= 51696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.01D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 280 280 280 280 280 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.026110090749 -931.162688884872 -0.136578794123 -931.513756253049 -0.351067368177 -930.046216375728 1.467539877321 -931.467051803680 -1.420835427952 -931.646261993129 -0.179210189449 -931.646591352283 -0.000329359154 -931.647056998092 -0.000465645808 -931.647066051406 -0.000009053314 -931.647149541392 -0.000083489986 -931.647153276953 -0.000003735561 -931.647151772072 0.000001504881 -931.647154960976 -0.000003188904 -931.647155025103 -0.000000064127 -931.647155030315 -0.000000005212 -931.647155030355 -0.000000000040 -931.647155030459 -0.000000000104 -931.647155030 17 9.278975820873e+02 -5.827091592101e+03 2.137528989257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270950 IEndB= 270950 NGot= 402653184 MDV= 402482107 LenX= 402482107 LenY= 402398722 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. -2.17969514e-01 5.63560654e-01 2.42115046e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 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 1 1 1 -0.004552271 0.028073340 -0.009270857 0.019447601 -0.040227021 -0.013918502 -0.003878556 0.002120505 0.001343850 -0.002936756 -0.001576259 0.000352355 0.004016025 -0.002060201 0.001258901 0.010124291 0.002308546 0.000073359 -0.000223039 -0.002217474 -0.000625494 0.003737591 0.003284869 0.000736508 -0.003335298 -0.002869803 -0.001558494 -0.004482108 -0.001511890 0.001118645 -0.006730618 0.011702640 0.000081784 0.005844542 -0.010524194 0.003441323 -0.002377749 0.005314765 0.005829804 0.001161653 -0.001725924 -0.005611443 0.003102911 -0.002040778 -0.011451389 -0.002239343 0.003448073 0.001024472 -0.008163505 -0.000539787 0.001161142 -0.000189987 -0.008303843 0.005944221 -0.004599339 0.004975465 -0.002988808 0.005420252 -0.007638108 0.001755236 0.000722139 0.012083637 -0.001461670 -0.013783209 0.012188298 0.026802163 -0.004448204 -0.005580445 -0.000770587 0.003440939 -0.002632866 -0.005419067 0.004533137 0.005625569 -0.002966424 0.005435565 -0.005877685 0.000484614 0.004502049 0.006833400 -0.000941242 -0.003643802 0.002204045 0.006947931 -0.005285675 0.005797502 0.000480938 -0.005112511 -0.006278536 0.002626665 -0.006486708 0.003956674 0.006690111 0.005610888 0.004833831 -0.000817341 0.007269268 0.000031136 0.006313045 -0.005607733 -0.003776296 0.002407821 -0.003470057 0.008430318 -0.001629078 0.002602853 -0.002435739 -0.006479718 0.005601896 0.005856488 -0.000740877 0.005898364 -0.005051244 0.002042677 -0.004761358 -0.007948390 0.001985433 0.004826351 0.007662908 -0.003345668 -0.004117285 0.002211830 0.009355487 0.000867963 -0.002699642 -0.007671875 -0.004870752 0.005792539 -0.002473460 -0.004720734 -0.006655392 0.001336541 0.005010993 -0.002677968 -0.007471724 -0.006996751 -0.000343204 -0.007399423 -0.002419147 0.000561213 0.005916003 -0.004044149 -0.007883543 0.002629069 0.003267786 -0.000510675 -0.005860167 0.003182636 -0.005389337 0.000957517 -0.003060988 0.002349337 0.005555910 -0.004239288 0.003505533 0.007888758 0.005245303 -0.001949329 -0.006549024 0.004398315 -0.003147467 0.005669536 -0.002001094 0.004440665 -0.002078865 0.007506701 -0.003520087 -0.010710623 0.040227021 0.006857354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.664544279059 -931.664565113128 -0.000020834069 -931.664565063382 0.000000049747 -931.664565181686 -0.000000118304 -931.664565210936 -0.000000029251 -931.664565216161 -0.000000005225 -931.664565216451 -0.000000000290 -931.664565216496 -0.000000000045 -931.664565216 8 9.265677719212e+02 -5.778856371913e+03 2.114265506733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270950 IEndB= 270950 NGot= 402653184 MDV= 402482107 LenX= 402482107 LenY= 402398722 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803156 -18.763134 -10.033622 -9.911851 -9.899641 -9.898429 -9.895908 -9.894464 -9.893886 -9.893187 -9.892584 -9.892095 -9.891498 -9.890964 -9.890222 -9.889031 -9.888310 -9.887931 -9.887874 -9.885386 -9.881527 -9.869993 -1.009637 -0.930263 -0.739814 -0.734340 -0.728178 -0.716635 -0.703078 -0.687046 -0.671057 -0.650902 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57.400635 105.851627 105.840914 9.265677719212D+02 PT38962.300S Sun Jul 9 04:45:29 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 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0.80790 0.13329 0.08084 0.13137 0.51233 0.25365 0.51328 0.29327 0.51336 0.29471 0.51397 0.28466 0.51443 0.28809 0.51376 0.29245 0.51286 0.29866 0.51408 0.31201 0.51107 0.29589 0.51373 0.28648 0.51135 0.28562 0.51291 0.28464 0.51095 0.28468 0.51308 0.28493 0.51392 0.29631 0.51396 0.29261 0.51457 0.24205 0.51571 0.26114 0.51555 0.26434 0.51149 0.27910 0.51088 0.28725 0.50833 0.25007 0.51579 0.26476 0.50682 0.28183 0.51245 0.27911 0.51092 0.28623 0.51163 0.24980 0.51179 0.26360 0.51403 0.28650 0.51572 0.26239 0.51507 0.26288 0.50599 0.24869 0.50601 0.23053 0.46867 0.13755 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 56 O O 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 H H H -0.436659 -0.249427 -0.370144 -0.388875 -0.375751 -0.307415 -0.466227 -0.470722 -0.476575 -0.360388 -0.193219 -0.200935 -0.176239 -0.696123 -0.176684 -0.534371 -0.475423 -0.381886 -0.146839 -0.196142 -0.478023 0.205028 0.234017 0.193448 0.191927 0.201371 0.197477 0.193794 0.188478 0.173913 0.193041 0.199788 0.203029 0.202454 0.204367 0.201983 0.189771 0.193428 0.243385 0.223147 0.220109 0.209403 0.201867 0.241599 0.219450 0.211357 0.208444 0.202846 0.238578 0.224611 0.199461 0.221890 0.222056 0.245313 0.263456 0.393780 0.00000 -1.66445271e-01 3.75954877e-01 3.46989581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4231 0.9556 0.8820 1.3675 -131.7655 -139.0864 -135.7104 3.0193 -5.2856 -6.6471 3.7553 -3.5656 -0.1896 3.0193 -5.2856 -6.6471 -11.4425 0.7445 -1.0137 -25.2278 -18.5601 13.7076 -24.1918 -19.1656 16.1128 -5.0199 -7004.8127 -4787.7556 -1542.9448 -131.2868 -153.5994 -84.4623 -182.5198 -107.3700 -158.0640 -1980.3880 -1453.1916 -1056.5571 -67.7333 -86.9660 -63.6868 0 -931.6645652 9.791E-9 8.816E-6 2.7919474,-2.6509669,-0.1409805,2.244778,-3.9296804,-4.9419803 C01 [X(C20H34O2)] -0.1664453 0.3759549 0.3469896 @ -0.000011937 -0.000037701 -0.000002025 0.000010382 -0.000025290 -0.000012914 -0.000000712 0.000004379 0.000001420 0.000014980 0.000016334 0.000010437 -0.000008121 -0.000004564 0.000003023 -0.000012130 -0.000015223 -0.000015778 0.000000000 -0.000002097 -0.000003093 -0.000005037 -0.000007684 -0.000015397 0.000004817 -0.000007837 -0.000003201 0.000007874 0.000005051 0.000015402 -0.000000345 0.000005418 0.000005279 -0.000008157 0.000006838 0.000000553 -0.000002445 -0.000000548 0.000005983 0.000000120 0.000006849 -0.000004612 0.000001135 -0.000007805 0.000011012 0.000003112 -0.000002726 -0.000002498 -0.000004182 -0.000005364 -0.000011744 0.000010060 0.000020018 0.000006772 -0.000005467 -0.000003249 0.000002263 0.000001148 -0.000003002 0.000000735 -0.000005436 -0.000033871 0.000010882 -0.000003398 0.000066671 0.000012417 0.000000106 0.000000617 -0.000001175 -0.000003178 -0.000001247 0.000000806 -0.000003670 0.000002430 0.000001456 -0.000002702 0.000007812 0.000003674 -0.000007939 -0.000000438 -0.000003410 -0.000000528 -0.000002057 -0.000002647 0.000009131 0.000006796 0.000004270 0.000003267 0.000004665 0.000002780 -0.000002656 0.000003322 0.000000726 -0.000005114 -0.000000568 -0.000000280 -0.000000501 0.000007042 0.000003647 -0.000003413 0.000000728 -0.000001824 -0.000000612 -0.000001254 0.000001203 -0.000003420 -0.000002047 -0.000004199 0.000000032 -0.000000784 -0.000003827 0.000002253 0.000004561 -0.000003317 0.000000223 0.000000584 -0.000004181 -0.000000131 0.000001077 -0.000003387 -0.000003820 -0.000004085 -0.000004956 0.000001566 0.000004453 0.000008053 -0.000003189 0.000000326 0.000000268 0.000004320 -0.000001232 -0.000000987 0.000000246 -0.000001407 -0.000003800 0.000000440 -0.000005228 0.000001552 -0.000002145 -0.000002230 -0.000002483 0.000002857 -0.000003244 -0.000004366 0.000004456 -0.000000728 0.000004315 0.000007078 0.000002160 -0.000002207 0.000005232 -0.000001148 0.000002770 0.000006687 -0.000003411 0.000003215 0.000003136 -0.000000201 0.000000497 -0.000000806 0.000001394 0.000000409 0.000000983 -0.000001496 -0.000003768 0.000005549 0.000010240 -0.000003740 272.21279999999985 AuxInfo=1/0/N:14,10,6,4,8,12,11,7,3,5,9,13,15,16,19,20,17,18,21,22,1,2/CRV:6.3,7.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56OO1CCCCCCCCC3C3C3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s15;;s17;s16;s17s19;s18;s1s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s19;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000133160 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:14,10,6,4,8,12,11,7,3,5,9,13,15,16,19,20,17,18,21,22,1,2/CRV:6.3,7.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56OO1CCCCCCCCC3C3C3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s15;;s17;s16;s17s19;s18;s1s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s19;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20321.inp" -scrdir="/scratch/" chk=000133160-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133160 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 16 16 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 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000258 0.000078 0.089873 0.023057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.929413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.3585221790 288 664 288 85 85 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 56 56 56 1.00e+00 60 F C20H34O2 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 0 272.21279999999985 AuxInfo=1/0/N:14,10,6,4,8,12,11,7,3,5,9,13,15,16,19,20,17,18,21,22,1,2/CRV:6.3,7.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56OO1CCCCCCCCC3C3C3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s15;;s17;s16;s17s19;s18;s1s2s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s19;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2326825 0.1692130 0.1203688 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= 20100 NPrTT= 99354 LenC2= 17356 LenP2D= 51696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.01D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 280 280 280 280 280 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.088304675282 -931.187208380360 -0.098903705079 -931.502775208967 -0.315566828607 -929.867712917207 1.635062291760 -931.471827005329 -1.604114088122 -931.663481053285 -0.191654047956 -931.663628777849 -0.000147724564 -931.664485110885 -0.000856333036 -931.664517353769 -0.000032242884 -931.664480658269 0.000036695500 -931.664481995026 -0.000001336757 -931.664479781776 0.000002213250 -931.664485906699 -0.000006124923 -931.664486248644 -0.000000341945 -931.664486265407 -0.000000016762 -931.664486265832 -0.000000000426 -931.664486265907 -0.000000000075 -931.664486265984 -0.000000000077 -931.664486266 18 9.265679193978e+02 -5.778856318790e+03 2.114265390947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271438 IEndB= 271438 NGot= 402653184 MDV= 402481619 LenX= 402481619 LenY= 402398234 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652332 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= 740000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.79D+02 7.09D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.39D+01 2.50D+00. 168 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.72D-01 3.62D-02. 168 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 4.74D-05 5.30D-04. 68 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.49D-09 2.85D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.04D-13 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 743 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.393 -4.803 243.962 -3.773 -1.981 193.605 354.768 -8.358 392.015 -29.021 -12.784 343.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9302.800S Sun Jul 9 05:24:38 2017 -18.80317 -18.76315 -10.03363 -9.91185 -9.89965 -9.89843 -9.89592 -9.89447 -9.89389 -9.89320 -9.89258 -9.89209 -9.89151 -9.89097 -9.89022 -9.88903 -9.88831 -9.88792 -9.88786 -9.88538 -9.88151 -9.86999 -1.00964 -0.93027 -0.73982 -0.73434 -0.72818 -0.71663 -0.70308 -0.68704 -0.67106 -0.65090 -0.63170 -0.60834 -0.59175 -0.56481 -0.55232 -0.52659 -0.51397 -0.51114 -0.50440 -0.49264 -0.48382 -0.48299 -0.44336 -0.42654 -0.42107 -0.41280 -0.40828 -0.39950 -0.39670 -0.39483 -0.38801 -0.37991 -0.37550 -0.37314 -0.36623 -0.36437 -0.35310 -0.34987 -0.34323 -0.33952 -0.33654 -0.32806 -0.31966 -0.31801 -0.30980 -0.30642 -0.30446 -0.29905 -0.29322 -0.29226 -0.28796 -0.28612 -0.28186 -0.27943 -0.27486 -0.27399 -0.27168 -0.26912 -0.26757 -0.22798 -0.20811 -0.20677 -0.20207 -0.04749 -0.01997 -0.01002 -0.00077 0.03855 0.08316 0.09241 0.09287 0.09642 0.10001 0.10255 0.10879 0.11363 0.11391 0.12215 0.12458 0.12693 0.12926 0.13342 0.13847 0.14179 0.14656 0.14737 0.15090 0.15291 0.15636 0.15780 0.16062 0.16586 0.16812 0.17054 0.17452 0.17755 0.17997 0.18341 0.18419 0.18796 0.19156 0.19367 0.19592 0.19914 0.20358 0.20649 0.21212 0.21769 0.22288 0.22463 0.22684 0.23215 0.23736 0.24196 0.24483 0.25316 0.25910 0.26317 0.26952 0.27467 0.28056 0.28231 0.28822 0.28978 0.29683 0.30493 0.30996 0.31053 0.31352 0.31788 0.32594 0.33071 0.33949 0.34146 0.34422 0.35327 0.35810 0.35901 0.36181 0.36482 0.36991 0.37190 0.37760 0.39044 0.39315 0.39484 0.40088 0.40914 0.41429 0.42332 0.42636 0.43499 0.43896 0.44273 0.45008 0.45504 0.46152 0.46708 0.47099 0.47861 0.48605 0.48898 0.49831 0.50806 0.51143 0.51567 0.52098 0.53009 0.53202 0.54915 0.55239 0.57368 0.58205 0.58441 0.61733 0.62242 0.63315 0.63585 0.65044 0.65661 0.66477 0.67823 0.69799 0.70332 0.73064 0.77400 0.79882 0.81366 0.82501 0.83848 0.84424 0.86837 0.87456 0.89058 0.90109 0.91398 0.92049 0.92927 0.93964 0.95891 0.97552 0.98502 0.99216 0.99956 1.00888 1.01495 1.02557 1.03504 1.04674 1.05668 1.06975 1.07525 1.08704 1.09792 1.11289 1.11804 1.12228 1.12572 1.13886 1.14716 1.14940 1.15238 1.15797 1.17302 1.18461 1.19280 1.20743 1.22796 1.24905 1.26111 1.29881 1.31053 1.33380 1.34252 1.34967 1.36448 1.37677 1.39671 1.40173 1.43516 1.45639 1.47840 1.64263 1.74188 22.37462 22.39984 22.43010 22.46064 22.51049 22.54673 22.55821 22.59890 22.61895 22.63193 22.64882 22.65128 22.67026 22.67387 22.67741 22.68650 22.68722 22.71723 22.74444 22.75288 41.48880 41.55080 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 56 O O 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 H H H -0.436636 -0.249368 -0.369907 -0.388865 -0.375692 -0.307385 -0.466261 -0.470599 -0.476544 -0.360504 -0.193300 -0.200952 -0.176318 -0.696072 -0.176586 -0.534361 -0.475267 -0.382127 -0.147011 -0.196076 -0.477922 0.204961 0.233947 0.193386 0.191911 0.201355 0.197436 0.193767 0.188461 0.173910 0.193014 0.199799 0.203006 0.202423 0.204381 0.201955 0.189806 0.193476 0.243390 0.223146 0.220121 0.209408 0.201860 0.241594 0.219423 0.211370 0.208438 0.202825 0.238549 0.224673 0.199496 0.221850 0.222121 0.245279 0.263437 0.393776 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 O O C C C C C C C C C C C C C C C C C C C C -0.042860 -0.249368 0.057426 0.004402 0.015511 0.054986 -0.073448 -0.065170 -0.070208 0.022778 0.050090 0.022194 0.043803 -0.043210 0.042837 -0.114554 -0.033893 0.042042 0.075111 0.025775 0.030793 0.204961 0.00000 1.06933602e-01 4.16357687e-01 -3.23560038e-01 2.40392738e+02 -4.80294875e+00 2.43961766e+02 -3.77319207e+00 -1.98141870e+00 1.93605461e+02 -11.7032 -8.6941 -0.0005 0.0005 0.0006 3.8261 12.8694 19.6888 29.4860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6289 19.4748 29.2887 31.2053 37.6670 40.9458 52.0400 57.2124 59.5224 83.0138 85.9934 92.1042 98.7260 122.2425 133.0266 156.1024 160.1039 168.5236 179.2829 190.2023 203.6839 233.4118 241.2211 249.1365 263.6730 278.6135 306.5232 325.2868 350.5013 379.6723 391.4685 420.4712 447.0983 469.7473 482.6541 492.1063 501.2817 512.8024 525.7290 587.5457 667.5968 732.5838 739.4203 742.2414 772.2234 775.8699 785.5220 805.4908 829.1797 832.5779 848.2406 856.9940 879.7231 895.9074 920.4028 923.0423 933.6320 941.5269 971.6731 973.6206 979.9759 980.6806 992.3994 1000.0335 1002.3474 1029.7308 1035.6983 1036.6189 1055.9208 1056.5836 1071.3710 1082.9955 1088.3275 1098.7752 1102.8512 1107.7356 1114.3312 1136.2986 1159.7975 1173.2672 1180.0948 1191.1328 1198.7264 1205.0097 1211.9461 1240.2996 1246.0005 1252.9512 1255.6945 1261.1483 1263.3419 1272.6219 1274.4922 1283.3131 1283.9291 1286.7531 1296.8786 1298.6290 1299.3865 1306.3079 1316.3426 1333.6791 1334.3609 1337.6502 1344.7750 1349.3241 1350.6527 1352.8661 1370.1083 1397.3686 1431.3381 1448.4134 1455.4432 1458.4325 1459.9308 1461.4693 1462.9559 1464.9463 1468.3219 1471.5047 1480.7005 1481.3872 1485.4316 1495.8583 1656.3943 1679.5388 1680.2490 1688.4191 2928.0387 2935.2300 2949.5776 2953.5425 2957.3722 2960.4663 2965.1337 2969.0639 2969.1888 2971.9472 2973.9187 2976.8970 2984.9869 2998.2656 3000.7922 3008.9813 3013.0427 3018.8743 3019.1663 3027.9748 3032.0458 3038.6573 3045.0957 3048.9960 3059.8510 3059.8723 3062.4070 3065.9356 3067.9347 3070.9336 3077.7570 3078.4286 3080.8887 3465.9173 4.3357 4.1194 4.7639 4.7755 4.9152 6.5519 3.8162 4.6795 3.5094 2.2567 2.5996 2.0243 2.7753 2.2438 2.3186 2.1980 2.3716 2.8704 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5.6372 5.8197 5.8636 5.8812 5.9121 5.9041 5.9004 5.9758 5.9576 6.0266 6.0034 6.0270 6.0386 6.0430 6.0779 6.0978 6.0437 6.1411 6.0772 6.0916 7.5329 0.2008 0.2724 0.6957 0.1658 0.2092 0.1390 0.2392 0.4594 0.1719 0.4458 0.4088 0.4648 0.1666 0.1276 0.6786 0.2304 0.8186 2.1936 0.2994 0.3170 0.4168 2.1773 3.4084 0.3824 1.4145 1.1866 3.5163 1.7797 0.9229 1.4566 0.5664 10.2787 0.1358 11.2774 8.8136 1.2486 3.4453 10.3822 1.3170 12.1438 91.6164 7.3767 16.2648 6.3847 1.7032 0.7428 5.4139 0.8340 2.6191 4.8912 1.7552 1.6178 12.9494 1.8314 6.8376 2.9242 2.9162 3.1656 19.9591 79.9409 43.9546 54.1314 38.2931 7.0829 6.1854 7.0248 92.1833 113.7840 1.4227 9.4533 28.9091 0.4995 4.7872 5.7363 5.2398 22.1751 6.4783 8.9479 3.9895 0.2586 0.5423 1.5502 1.1020 2.1934 1.9454 0.6698 8.0222 4.0688 0.6315 8.9960 2.2011 1.6061 1.0336 0.7255 0.4493 0.0785 0.4789 1.3615 2.6414 5.5452 1.4218 1.1278 4.5376 0.8758 1.2705 1.5602 2.7839 8.1409 33.0510 10.2596 30.9111 13.9939 12.6916 13.2034 3.4431 13.9723 0.3776 2.3918 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