Gaussian 09 GINC-KIMIK2032 CBGUSER 000166994 EM64L-G09RevD.01 9-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 278.1974999999998 1 1 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21733.inp" -scrdir="/scratch/" chk=000166994.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 000166994 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 9 16 15 43 21 44 7 11 17 18 6 8 9 10 7 14 23 12 24 11 25 26 15 27 13 16 28 29 13 30 31 20 19 32 19 33 21 34 35 36 37 38 39 40 22 41 22 42 1.4709 1.3691 1.4255 0.9725 1.3557 0.9727 1.58 1.5319 1.539 1.5424 1.5343 1.541 1.5485 1.4933 1.5617 1.5095 1.0954 1.566 1.0978 1.5304 1.0973 1.0983 1.5512 1.0978 1.3828 1.3769 1.0955 1.0964 1.505 1.0991 1.0912 1.3961 1.3411 1.0857 1.5048 1.0979 1.3775 1.0947 1.0936 1.092 1.0937 1.0946 1.0901 1.0864 1.4095 1.0867 1.4006 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 21 7 7 7 11 11 17 6 6 6 8 8 9 5 5 5 7 7 14 4 4 4 6 6 12 5 5 5 11 11 25 1 1 1 5 5 15 5 5 13 4 4 4 8 8 28 7 7 7 13 13 30 10 10 12 6 6 19 2 2 2 9 9 19 1 1 10 4 4 4 34 34 35 4 4 4 37 37 38 14 14 15 13 13 22 3 3 16 20 20 21 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 43 44 11 17 18 17 18 18 8 9 10 9 10 10 7 14 23 14 23 23 6 12 24 12 24 24 11 25 26 25 26 26 5 15 27 15 27 27 13 16 16 8 28 29 28 29 29 13 30 31 30 31 31 12 20 20 19 32 32 9 19 33 19 33 33 10 21 21 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 22 41 41 16 22 22 21 42 42 104.4965 107.9441 108.8353 112.3213 110.8659 110.0732 108.4564 109.7215 105.1431 110.3094 117.6263 108.5333 112.1042 109.9314 97.4227 107.228 111.5975 109.9091 113.7455 109.7566 104.5885 108.7997 112.1412 104.7857 112.171 110.3848 108.307 113.7813 108.9961 110.8029 109.3439 107.9541 105.6386 107.5101 111.007 105.4798 114.6722 110.4378 107.3645 126.3755 110.8113 122.6279 112.5242 107.4601 107.6895 110.6309 110.8233 107.5039 114.7237 106.6611 113.0745 106.1339 109.9904 105.5323 118.8444 117.1328 123.6849 121.4719 118.9636 119.5058 109.9694 110.2745 106.3992 115.8277 107.6849 106.1687 112.3895 126.533 120.9969 108.5154 108.3225 109.5157 110.5591 108.5179 111.3639 108.2158 108.4748 110.0655 110.3601 110.8548 108.8368 122.56 118.8292 118.4422 120.2419 120.3745 119.3587 121.6088 120.7623 117.6052 121.0525 118.6773 120.223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 16 16 16 9 9 43 43 43 44 44 11 11 11 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 11 11 11 17 17 17 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 5 5 5 14 14 14 23 23 23 5 5 7 7 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 27 27 27 5 5 16 16 5 5 13 13 7 7 30 30 31 31 10 10 12 12 6 6 32 32 2 2 9 9 33 33 1 1 10 10 13 13 41 41 3 3 16 16 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 9 9 9 16 16 15 15 15 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 5 15 27 10 21 9 19 33 16 22 6 12 24 6 12 24 6 12 24 8 28 29 8 28 29 8 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 7 14 23 7 14 23 7 14 23 11 25 26 11 25 26 11 25 26 1 15 27 1 15 27 1 15 27 13 16 13 16 13 16 4 12 24 4 12 24 4 12 24 19 32 19 32 19 32 13 30 31 13 30 31 13 30 31 4 28 29 4 28 29 4 28 29 2 19 33 2 19 33 2 19 33 12 20 12 20 1 21 1 21 10 20 10 20 10 20 22 41 22 41 15 40 15 40 14 40 14 40 14 40 3 22 3 22 21 42 21 42 20 42 20 42 25.0463 -101.1123 142.9064 -12.5834 164.1521 -175.3788 55.6904 -59.0283 -179.3678 -1.1809 -56.8105 67.8624 -174.8712 -178.3271 -53.6541 63.6122 65.7644 -169.5627 -52.2963 48.1341 -73.892 170.5602 171.0178 48.9917 -66.5561 -74.6393 163.3346 47.7868 -169.1013 -49.0336 72.6013 67.1388 -172.7936 -51.1586 -50.1752 69.8925 -168.4726 53.3866 173.1308 -67.8924 177.4806 -62.7752 56.2016 -66.0691 53.6751 172.6519 -62.9997 171.8179 56.2558 166.7171 41.5348 -74.0274 57.4942 -67.6881 176.7497 55.7542 -66.557 177.6089 -171.0905 66.5983 -49.2358 -63.8973 173.7914 57.9574 -141.7834 -17.8252 103.6195 88.7673 -147.2744 -25.8297 -26.3175 97.6408 -140.9146 -33.4232 141.7041 87.3047 -97.5679 -155.8944 19.233 63.3745 -61.2809 177.8369 -172.7473 62.5972 -58.2849 -55.979 179.3656 58.4834 -32.5992 150.2034 -154.0759 28.7267 86.1827 -91.0147 -87.2441 155.5536 40.0025 35.5421 -81.6602 162.7886 157.6158 40.4135 -75.1377 -47.5551 72.6577 -168.1967 74.5643 -165.223 -46.0773 -170.9746 -50.7618 68.3838 -19.7854 106.0512 -135.3258 -141.8632 -16.0266 102.5964 95.0259 -139.1375 -20.5146 7.2008 -179.2249 -167.3895 6.1848 -5.2898 177.77 170.0524 -6.8878 -7.7018 179.1727 109.8004 -63.3251 -136.5048 50.3698 -1.6618 -179.837 171.5725 -6.6028 -1.8663 -177.0714 175.3162 0.1111 153.3071 -31.47 27.6258 -157.1514 -91.8284 83.3945 4.4741 -173.7678 -179.0474 2.7107 -2.1833 -179.6885 176.0104 -1.4948 -176.5789 0.888 1.6787 179.1456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14384 LenP2D= 47166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00174 0.00240 0.00283 0.00421 0.00566 0.01019 0.01134 0.01291 0.01435 0.01567 0.01781 0.01886 0.01951 0.02020 0.02070 0.02091 0.02220 0.02246 0.02298 0.02577 0.03003 0.03559 0.03651 0.04021 0.04132 0.04158 0.04547 0.04593 0.04799 0.04888 0.05251 0.05294 0.05421 0.05511 0.05579 0.05675 0.05760 0.05827 0.05855 0.05920 0.06244 0.06951 0.07077 0.07622 0.07699 0.08096 0.08270 0.08321 0.08577 0.09376 0.09846 0.10226 0.10748 0.12338 0.13191 0.15007 0.15441 0.15716 0.15901 0.15970 0.15994 0.15995 0.16002 0.16012 0.16019 0.16037 0.16047 0.16191 0.16751 0.17104 0.18126 0.19431 0.21557 0.22047 0.22506 0.23147 0.24032 0.24491 0.24726 0.25433 0.25836 0.26202 0.26450 0.27633 0.28167 0.28401 0.28797 0.29514 0.29730 0.30048 0.30743 0.31332 0.32093 0.33802 0.33883 0.33894 0.33921 0.33949 0.34093 0.34143 0.34223 0.34283 0.34304 0.34377 0.34401 0.34533 0.34639 0.35084 0.35148 0.35211 0.35243 0.35440 0.35613 0.39280 0.41678 0.42202 0.44439 0.45163 0.46263 0.48118 0.48804 0.52565 0.52859 0.53896 0.54371 RFO step: Lambda=-9.04980001D-08. 1 2 0.00088488 0.00000084 0.00000125 0.00000104 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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0.00105 0.00049 0.00012 -0.00063 -0.00088 0.00017 -0.00008 -0.00150 -0.00106 -0.00183 -0.00140 -0.00188 -0.00144 -0.00001 0.00001 -0.00046 -0.00044 -0.00013 0.00021 -0.00033 0.00001 0.00042 0.00009 0.00028 -0.00005 0.00047 0.00014 0.00004 -0.00034 0.00034 -0.00005 -0.00011 -0.00016 -0.00013 -0.00017 -0.00027 -0.00023 0.00013 0.00018 2.85635 2.65411 2.75046 1.87291 2.62881 1.87063 3.00000 2.92600 2.88733 2.88913 2.94487 2.94033 2.96091 2.87377 2.95885 2.87902 2.09729 2.93695 2.09276 2.89546 2.09246 2.08977 2.94798 2.08265 2.64960 2.64080 2.08356 2.08592 2.88141 2.09680 2.08666 2.67765 2.56363 2.07293 2.88050 2.11464 2.67079 2.08095 2.08105 2.07406 2.08076 2.08040 2.07064 2.07249 2.67741 2.07041 2.68983 2.07366 1.85713 1.91658 1.95256 1.92873 1.93448 1.91960 1.89240 1.92633 1.86107 1.91019 2.04008 1.86754 1.93454 1.94186 1.76359 1.87426 1.91886 1.91917 1.95801 1.90673 1.88688 1.91028 1.96993 1.80154 1.96142 1.91738 1.89629 1.95013 1.92448 1.91072 1.94794 1.86842 1.85875 1.84256 1.96150 1.81015 1.96496 1.98176 1.89759 2.21275 1.91270 2.15185 1.96636 1.85025 1.86214 1.91928 1.95863 1.90270 1.99976 1.82772 1.95233 1.87821 1.96980 1.81883 2.06097 2.03726 2.16961 2.07749 2.08967 2.11602 1.87428 1.98691 1.91950 1.98983 1.82535 1.86085 1.96386 2.21682 2.10138 1.89394 1.90836 1.92221 1.91524 1.90217 1.92169 1.90125 1.89478 1.93167 1.91532 1.91581 1.90486 2.11912 2.11666 2.04590 2.09909 2.10700 2.07670 2.06656 2.17938 2.03700 2.13065 2.07799 2.07327 0.34599 -1.80230 2.43449 -0.17055 2.91971 -2.82843 1.23479 -0.85197 -3.07868 0.03811 -0.99828 1.20013 -3.03923 -3.09668 -0.89826 1.14556 1.13288 -2.95190 -0.90807 0.90727 -1.19270 3.06412 3.03069 0.93073 -1.09563 -1.21994 2.96328 0.93692 -2.97526 -0.88669 1.22709 1.18803 -3.00659 -0.89281 -0.88621 1.20235 -2.96705 0.99617 3.08119 -1.11172 3.12875 -1.06941 1.02087 -1.10247 0.98255 3.07283 -1.10344 3.04497 0.96942 2.96289 0.82811 -1.24744 1.00263 -1.13214 3.07549 1.02453 -1.15251 3.09124 -2.98345 1.12269 -0.91674 -1.03569 3.07045 1.03102 -2.39372 -0.24762 1.91815 1.68460 -2.45249 -0.28672 -0.37507 1.77103 -2.34639 -0.59722 2.43022 1.48857 -1.76718 -2.74028 0.28716 1.09490 -1.10838 3.06136 -3.07801 1.00190 -1.11155 -0.98596 3.09395 0.98051 -0.67794 2.46430 -2.76230 0.37995 1.41731 -1.72364 -1.49336 2.73629 0.77689 0.67731 -1.37623 2.94756 2.80281 0.74927 -1.21013 -0.92645 1.13335 -3.02876 1.23747 -2.98592 -0.86484 -3.01820 -0.95841 1.16267 -0.62634 1.59192 -2.66552 -2.70434 -0.48608 1.53966 1.36727 -2.69765 -0.67191 0.17695 3.13941 -2.83589 0.12656 -0.08512 3.10399 2.94711 -0.14697 -0.19652 3.13895 1.82806 -1.11964 -2.45815 0.87732 -0.02205 -3.13299 2.92806 -0.18289 -0.07411 3.12805 3.06683 -0.01421 2.85848 -0.34132 0.69991 -2.49989 -1.30503 1.77836 0.08824 -3.03057 -3.10833 0.05605 -0.06192 3.13466 3.04955 -0.03705 -3.07256 0.01418 0.04461 3.13135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.004000 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.585937e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 9 16 15 43 21 44 7 11 17 18 6 8 9 10 7 14 23 12 24 11 25 26 15 27 13 16 28 29 13 30 31 20 19 32 19 33 21 34 35 36 37 38 39 40 22 41 22 42 1.5113 1.4046 1.4557 0.9911 1.3911 0.9899 1.5878 1.5484 1.5279 1.5288 1.5584 1.556 1.5669 1.5207 1.5657 1.5235 1.1098 1.5542 1.1074 1.5322 1.1073 1.1059 1.5601 1.1021 1.4021 1.3975 1.1026 1.1038 1.5247 1.1096 1.1042 1.417 1.3566 1.0969 1.5242 1.119 1.4132 1.1012 1.1012 1.0975 1.1011 1.1009 1.0957 1.0967 1.4168 1.0956 1.4234 1.0973 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 15 21 7 7 7 11 11 17 6 6 6 8 8 9 5 5 5 7 7 14 4 4 4 6 6 12 5 5 5 11 11 25 1 1 1 5 5 15 5 5 13 4 4 4 8 8 28 7 7 7 13 13 30 10 10 12 6 6 19 2 2 2 9 9 19 1 1 10 4 4 4 34 34 35 4 4 4 37 37 38 14 14 15 13 13 22 3 3 16 20 20 21 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 43 44 11 17 18 17 18 18 8 9 10 9 10 10 7 14 23 14 23 23 6 12 24 12 24 24 11 25 26 25 26 26 5 15 27 15 27 27 13 16 16 8 28 29 28 29 29 13 30 31 30 31 31 12 20 20 19 32 32 9 19 33 19 33 33 10 21 21 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 22 41 41 16 22 22 21 42 42 106.4021 109.8105 111.8735 110.4964 110.8427 109.9848 108.4267 110.3743 106.6353 109.4397 116.8841 106.9962 110.8472 111.2758 101.0417 107.3887 109.9458 109.9515 112.1798 109.2568 108.1112 109.4577 112.8605 103.2129 112.3833 109.8602 108.6533 111.7311 110.2583 109.4774 111.6119 107.0562 106.5005 105.5709 112.3874 103.7198 112.5822 113.551 108.7145 126.7806 109.5936 123.2835 112.6625 106.0027 106.688 109.9659 112.2348 109.0187 114.5744 104.7326 111.8495 107.6234 112.8581 104.2098 118.099 116.7273 124.2982 119.031 119.7278 121.2412 107.3884 113.8243 109.9768 114.0161 104.5832 106.6341 112.5115 127.0135 120.4098 108.5227 109.345 110.1452 109.7261 108.9786 110.0988 108.9316 108.5687 110.6873 109.7346 109.7625 109.1368 121.4195 121.2802 117.215 120.273 120.7161 118.9881 118.4104 124.8658 116.7092 122.0736 119.0618 118.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 16 16 16 9 9 43 43 43 44 44 11 11 11 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 11 11 11 17 17 17 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 5 5 5 14 14 14 23 23 23 5 5 7 7 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 27 27 27 5 5 16 16 5 5 13 13 7 7 30 30 31 31 10 10 12 12 6 6 32 32 2 2 9 9 33 33 1 1 10 10 13 13 41 41 3 3 16 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 9 9 9 16 16 15 15 15 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 5 15 27 10 21 9 19 33 16 22 6 12 24 6 12 24 6 12 24 8 28 29 8 28 29 8 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 7 14 23 7 14 23 7 14 23 11 25 26 11 25 26 11 25 26 1 15 27 1 15 27 1 15 27 13 16 13 16 13 16 4 12 24 4 12 24 4 12 24 19 32 19 32 19 32 13 30 31 13 30 31 13 30 31 4 28 29 4 28 29 4 28 29 2 19 33 2 19 33 2 19 33 12 20 12 20 1 21 1 21 10 20 10 20 10 20 22 41 22 41 15 40 15 40 14 40 14 40 14 40 3 22 3 22 21 42 21 42 20 42 20 19.8715 -103.2158 139.5414 -9.8247 167.2191 -161.856 70.952 -48.6168 -176.4915 2.0636 -57.1933 68.7681 -174.1328 -177.4185 -51.4571 65.642 64.9096 -169.129 -52.0299 51.9939 -68.3173 175.5853 173.657 53.3457 -62.7516 -69.8798 169.809 53.7116 -170.3846 -50.7223 70.3906 68.1651 -172.1726 -51.0597 -50.6865 68.9758 -169.9114 57.2 176.659 -63.5714 179.3753 -61.1658 58.6039 -63.0516 56.4073 176.177 -63.2217 174.4693 55.5517 169.7613 47.4523 -71.4654 57.4585 -64.8505 176.2319 58.719 -66.0136 177.1359 -170.9263 64.341 -52.5095 -59.3207 175.9467 59.0962 -137.1646 -14.2014 109.8784 96.5118 -140.525 -16.4452 -21.5167 101.4465 -134.4737 -34.1839 139.227 85.3205 -101.2686 -156.9631 16.4479 62.7266 -63.5076 175.3924 -176.3625 57.4033 -63.6967 -56.4932 177.2726 56.1726 -38.8464 141.1796 -158.2709 21.7551 81.1942 -98.7798 -85.6163 156.7072 44.4416 38.7575 -78.9189 168.8155 160.5471 42.8706 -69.395 -53.111 64.8937 -173.5669 70.8641 -171.1312 -49.5919 -172.9618 -54.9571 66.5822 -35.8512 91.2285 -152.6841 -154.9115 -27.8318 88.2556 78.3767 -154.5436 -38.4562 10.0569 179.8144 -162.5131 7.2444 -4.8408 177.8961 168.8474 -8.4157 -11.1741 179.9097 104.8453 -64.0709 -140.7344 50.3494 -1.2628 -179.5078 167.7919 -10.4531 -4.2386 179.2119 175.735 -0.8144 163.7544 -19.5615 40.0858 -143.2301 -74.7996 101.8845 5.0535 -173.6194 -178.1133 3.2138 -3.5414 179.612 174.7337 -2.1128 -176.0293 0.8255 2.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.607472 0.000000 2.904847 4.481040 0.000000 5.284486 6.584768 7.048040 0.000000 2.435573 3.734513 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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 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 1.13237 0.85923 0.95371 0.91567 1.17546 1.00212 1.25085 0.31411 0.18036 0.38054 1.13231 0.85945 0.94661 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0.49091 0.13779 -13.0244 -0.6816 -1.3872 13.1158 -77.5602 -96.8109 -115.7026 -3.2029 -13.4429 -1.2410 19.1310 -0.1197 -19.0113 -3.2029 -13.4429 -1.2410 -131.7099 6.2204 -3.2189 62.3849 -58.9647 -14.5977 -16.3267 8.3724 -22.5707 -13.6630 -3023.6771 -1835.9470 -912.7678 -162.5732 -154.6217 -1.7421 -8.6210 -4.6349 -27.7500 -683.3133 -768.4128 -468.9105 -47.3550 -65.1796 27.2051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.710050 0.000000 2.924305 4.836219 0.000000 5.345900 6.649390 7.135002 0.000000 2.451634 3.795583 4.782449 2.994641 0.000000 3.766572 4.301097 5.956903 2.574621 1.558400 0.000000 4.801164 5.757999 6.504051 1.587764 2.517633 1.565714 0.000000 3.331136 4.983768 5.566914 2.563849 1.556013 2.542413 2.980411 0.000000 1.511333 2.431104 4.370324 4.507063 1.566865 2.663077 3.971731 2.571293 0.000000 2.330013 4.223296 3.693188 3.529126 1.520657 2.475162 2.848623 2.539830 2.383304 0.000000 4.533012 6.309611 6.270666 1.548406 2.556200 2.998873 2.576866 1.532174 3.933601 3.021865 0.000000 4.785955 6.068993 5.772001 2.617987 3.041682 2.592350 1.554194 3.703434 4.417371 2.510874 3.181727 0.000000 3.654768 5.376772 4.277227 3.409080 2.613705 2.939619 2.590629 3.413518 3.725800 1.402091 3.264542 1.524735 0.000000 3.934929 3.744686 5.869061 3.946484 2.523792 1.523506 2.563895 3.889244 3.010418 2.959594 4.437291 3.055934 3.306637 0.000000 2.552276 1.455668 5.100324 5.282053 2.601230 2.892326 4.401902 3.849696 1.560107 3.345707 5.096593 4.916889 4.463209 2.513851 0.000000 1.404620 3.718659 2.408986 4.855388 2.385497 3.592130 4.222102 3.332294 2.335802 1.397472 4.112462 3.808785 2.463602 3.774873 3.323561 0.000000 6.575941 8.050826 7.958866 1.527888 4.359804 3.932965 2.565491 3.879108 5.913381 4.531363 2.495520 3.003779 3.990927 5.127043 6.709300 5.864455 0.000000 6.123570 7.014390 8.291998 1.528784 3.718773 3.061247 2.552914 3.129402 5.000211 4.678437 2.526464 3.939855 4.791664 4.425213 5.589256 5.926601 2.451328 0.000000 3.401538 2.496914 5.427289 5.039730 2.865178 2.483440 3.793863 4.337839 2.587026 3.291029 5.234017 4.159003 3.986679 1.356622 1.524197 3.606428 6.320230 5.459549 0.000000 4.199331 6.053351 3.782167 4.697844 3.856104 4.307388 3.936400 4.619097 4.695958 2.400143 4.434910 2.601441 1.416967 4.421520 5.404810 2.812161 5.017362 6.143157 4.910177 0.000000 2.521959 4.660244 1.391108 5.853437 3.729166 4.803106 5.187009 4.572756 3.709523 2.439178 5.107173 4.389799 2.887985 4.813708 4.530225 1.413249 6.626821 7.080448 4.636291 2.484985 0.000000 3.756500 5.759044 2.495038 5.743441 4.269313 5.057949 5.032711 5.064581 4.680203 2.762065 5.194089 3.878007 2.457470 5.061266 5.433473 2.414895 6.219834 7.131443 5.191273 1.416785 1.423421 0.000000 4.371182 4.548187 6.841606 2.768020 2.200138 1.109812 2.197568 2.745244 3.018896 3.450023 3.294254 3.541088 4.010091 2.145686 3.094352 4.466512 4.205677 2.652047 2.919169 5.396545 5.764659 6.120979 0.000000 5.767964 6.384942 7.478936 2.133356 3.490189 2.203630 1.107431 3.947748 4.832860 3.881648 3.472161 2.177825 3.497387 2.847558 5.000682 5.229400 2.759950 2.627948 4.186229 4.741288 6.159693 5.921017 2.508832 0.000000 3.908392 5.097258 6.430926 2.927688 2.200082 2.835421 3.472944 1.107269 2.853247 3.497082 2.196207 4.507969 4.410612 4.194053 3.930300 4.209414 4.320534 2.917232 4.573200 5.672996 5.527245 6.113856 2.584900 4.252076 0.000000 3.072514 5.126605 5.097131 3.489363 2.188969 3.503879 3.948336 1.105854 2.744973 2.776788 2.136449 4.396851 3.768644 4.701638 4.239554 3.160450 4.621885 4.124481 4.945925 4.738492 4.278813 4.918716 3.778169 4.972687 1.773279 0.000000 2.070944 2.819851 4.966452 4.883965 2.247135 3.355910 4.649812 2.622171 1.102087 3.262507 4.140330 5.274943 4.626027 3.911929 2.179876 3.140596 6.330918 5.152789 3.474718 5.610191 4.473893 5.536024 3.410255 5.496168 2.571971 2.600040 0.000000 4.470249 6.539056 5.698066 2.134137 2.840105 3.438187 2.823198 2.171846 4.213549 2.708954 1.102575 2.841171 2.662366 4.687564 5.435531 3.750556 2.616084 3.442886 5.471645 3.610592 4.492825 4.383310 4.012080 3.791593 3.099654 2.433072 4.576474 0.000000 5.363910 7.172994 7.090182 2.144197 3.528297 3.967459 3.511180 2.201342 4.764457 4.064411 1.103817 4.174946 4.303824 5.454474 5.979798 5.043894 2.707464 2.669606 6.234326 5.382147 6.000710 6.099940 4.056453 4.257617 2.509729 2.544624 4.765173 1.796466 0.000000 5.213482 6.098308 6.069536 3.492025 3.657152 2.927082 2.126913 4.586803 4.839160 3.110295 4.224202 1.109566 2.140178 2.840993 5.011320 4.259566 3.839349 4.620574 3.956157 2.911521 4.734557 4.155475 3.864114 2.323932 5.311561 5.316342 5.796064 3.944229 5.227766 0.000000 5.695445 7.150804 6.422471 2.777844 3.954261 3.552223 2.216359 4.310690 5.400018 3.368536 3.416408 1.104222 2.202759 4.118628 5.998545 4.625326 2.557955 4.162827 5.258485 2.908565 5.033893 4.293985 4.387054 2.602665 5.128083 4.944217 6.192240 2.919139 4.234270 1.746985 0.000000 4.884296 4.630415 6.483962 4.277814 3.461643 2.276347 2.740772 4.751563 4.082806 3.642331 5.034773 3.017976 3.589265 1.096936 3.521853 4.529237 5.220232 4.782860 2.141799 4.572569 5.376721 5.374880 2.854245 2.674386 5.095094 5.607953 5.005746 5.200137 6.050745 2.439562 3.969386 0.000000 3.414492 2.117553 6.137067 5.349731 3.023448 3.062119 4.626967 3.986503 2.136615 4.116098 5.263769 5.445940 5.215494 2.889664 1.118972 4.268493 6.841482 5.342655 2.133477 6.297710 5.554611 6.438080 2.847152 5.095838 3.753745 4.483137 2.304765 5.805949 6.030019 5.573618 6.496538 3.871989 0.000000 7.205630 8.754367 8.665651 2.148504 5.014445 4.716020 3.509109 4.219792 6.515086 5.319517 2.776812 4.065449 4.916553 6.026969 7.409120 6.590048 1.101195 2.580468 7.171752 5.917058 7.383074 7.042736 4.816517 3.686722 4.505083 4.865842 6.774784 3.040248 2.527371 4.934779 3.609927 6.198553 7.445437 0.000000 7.230633 8.446931 8.611335 2.159142 4.943114 4.189588 2.714620 4.696765 6.486099 5.117927 3.454928 3.162308 4.441725 5.181494 7.069845 6.499351 1.101240 2.750215 6.475187 5.442603 7.243722 6.746969 4.413722 2.463323 5.062141 5.542857 6.982650 3.598576 3.738645 3.722542 2.648421 5.059435 7.165934 1.801104 0.000000 6.436319 8.163175 7.429469 2.166588 4.470658 4.278747 2.888291 4.077115 6.020020 4.278922 2.656046 2.744232 3.523680 5.365960 6.915042 5.539634 1.097541 3.416359 6.506918 4.315073 6.096460 5.526766 4.783658 3.281055 4.747928 4.640436 6.520155 2.300925 2.967299 3.649834 2.044192 5.441946 7.211519 1.789787 1.802224 0.000000 6.860493 7.496141 8.983514 2.154501 4.415195 3.410773 2.743357 4.099127 5.689205 5.301411 3.477978 4.129413 5.240618 4.531653 6.042413 6.608948 2.691510 1.101095 5.678558 6.571822 7.725974 7.670522 2.961052 2.349207 3.903508 5.140048 5.941242 4.264080 3.686721 4.598611 4.286149 4.659813 5.757991 2.918491 2.527181 3.734426 0.000000 6.769593 7.844309 8.893152 2.149672 4.468405 4.060414 3.505835 3.538110 5.713900 5.394570 2.753866 4.745029 5.512160 5.481457 6.456536 6.589970 2.628502 1.100908 6.465925 6.800197 7.712386 7.760546 3.645118 3.628753 3.241153 4.362558 5.719305 3.681022 2.432472 5.526514 4.802352 5.870435 6.176145 2.274710 3.073416 3.596142 1.800845 0.000000 5.615567 6.254352 8.050672 2.172862 3.310667 2.720185 2.821357 2.784840 4.345162 4.544841 2.763010 4.308693 4.954554 4.067084 4.848462 5.660012 3.424384 1.095725 4.909054 6.356249 6.934708 7.193995 2.009770 3.011577 2.268310 3.800166 4.371766 3.788842 2.991767 4.929749 4.768234 4.606776 4.457927 3.595227 3.761818 4.283372 1.796917 1.789837 0.000000 4.074234 2.666188 5.720963 6.029327 3.916494 3.500583 4.677350 5.416508 3.505420 4.124564 6.283575 4.867407 4.682495 2.142005 2.248303 4.259718 7.234703 6.457798 1.096700 5.401915 5.070309 5.586355 3.921378 4.946953 5.663364 5.978117 4.371048 6.451848 7.303630 4.454639 5.945440 2.495008 2.834679 8.135483 7.301717 7.380342 6.579463 7.491164 5.929410 0.000000 5.290857 7.038306 4.658939 5.122241 4.785025 5.017215 4.371472 5.477103 5.731215 3.407606 5.053413 2.860412 2.189545 5.080474 6.359622 3.905974 5.142253 6.602953 5.701768 1.095616 3.461911 2.170757 6.097651 5.009689 6.523026 5.657763 6.656879 4.169786 5.941185 3.000660 2.818224 5.020040 7.227555 6.062455 5.433352 4.329089 6.914337 7.234855 6.959972 6.115084 0.000000 4.675499 6.607106 2.753066 6.728967 5.365575 6.128280 6.029551 6.120905 5.713510 3.859249 6.180732 4.763822 3.444224 6.050657 6.415005 3.411717 7.069560 8.154898 6.139885 2.172968 2.175961 1.097330 7.201882 6.869374 7.180885 5.909861 6.548672 5.296717 7.037420 4.949619 5.039696 6.276299 7.452084 7.880874 7.568633 6.283283 8.670864 8.757174 8.263204 6.421185 2.481034 0.000000 3.700584 0.991111 5.706348 7.294502 4.578101 4.842765 6.335352 5.773992 3.289701 5.086444 7.088045 6.725363 6.165773 4.107706 2.019698 4.665672 8.712059 7.531354 2.785636 6.859173 5.565475 6.610419 4.961946 6.835110 5.776434 5.999225 3.593777 7.381583 7.944807 6.642760 7.824485 4.886195 2.324759 9.426497 9.024695 8.892775 7.917904 8.396763 6.722178 2.669130 7.798275 7.430412 0.000000 3.902882 5.696370 0.989895 7.813668 5.637202 6.738605 7.156115 6.413247 5.324611 4.420996 6.983215 6.257205 4.765056 6.587447 5.995653 3.253404 8.511046 9.050159 6.191694 3.990836 1.985230 2.585922 7.676499 8.102894 7.325582 5.943055 5.950887 6.305590 7.794938 6.492990 6.809755 7.096346 7.057523 9.237801 9.136892 7.886569 9.710659 9.645293 8.880880 6.395188 4.694161 2.424361 6.519803 0.000000 0.4446427 0.2754466 0.2154653 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14353 LenP2D= 46970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.34D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.618892133854 -977.691568373472 -0.072676239618 -977.945253343805 -0.253684970333 -977.961429987929 -0.016176644124 -977.966576675614 -0.005146687685 -977.966762306517 -0.000185630903 -977.966791502330 -0.000029195813 -977.966796496188 -0.000004993859 -977.966984368014 -0.000187871825 -977.966985621371 -0.000001253357 -977.966985301989 0.000000319382 -977.966986032418 -0.000000730428 -977.966986070521 -0.000000038103 -977.966986072014 -0.000000001494 -977.966986072206 -0.000000000191 -977.966986072204 0.000000000002 -977.966986072214 -0.000000000010 -977.966986072 17 9.743649576737e+02 -6.271646292843e+03 2.312926663242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.12421085e+00 -2.68180951e-01 -5.45760219e-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 8 8 8 7 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 0.008351651 0.011713399 0.016246087 0.021625015 -0.015415964 0.012184580 0.019663434 0.013365770 0.016820412 -0.014733618 0.000523928 -0.000822224 0.007825612 -0.003455603 -0.000555776 -0.001794130 -0.000236885 -0.001194736 0.009224520 -0.008104913 0.001024801 -0.005603099 0.006699912 0.003944001 -0.006419135 0.028884286 0.014751382 -0.009857912 -0.010642132 -0.009743974 0.008363780 -0.000723508 -0.000076677 -0.001028699 0.007644303 0.002121420 -0.008117460 -0.000067464 0.002649372 -0.008259992 -0.008394362 -0.006587763 -0.005909233 0.006341162 -0.009975711 0.000668398 -0.001240278 0.000532510 0.007219007 0.004328714 0.001802955 0.007267822 -0.004674521 -0.001307998 -0.004586127 -0.003670064 0.002803711 0.005942581 -0.010540057 -0.004796220 0.002218464 -0.016245880 -0.008070612 -0.016209925 -0.006701411 -0.009627894 -0.008220658 0.004767232 0.005446909 -0.005273563 0.001905364 -0.002227419 -0.002107667 0.006907091 0.003776747 0.003391288 -0.003048087 0.001647915 0.002803061 0.001323320 0.004436410 0.002545290 -0.003577591 -0.003800010 -0.004539685 0.000377170 0.002634544 -0.003423075 0.003220967 -0.006613041 -0.008513217 -0.004303136 -0.002209448 -0.004769550 -0.001552011 -0.007276348 -0.011285586 0.008311999 0.006752287 -0.003118318 0.000386304 0.002543675 -0.002679679 -0.001111405 -0.003943578 0.001284028 -0.003391700 -0.002332098 -0.002510933 0.002486732 -0.002970656 -0.002753023 -0.001496218 0.002187108 0.001895519 0.004172722 0.000156195 0.006248860 0.004015637 -0.003995729 -0.001292020 -0.004780569 -0.004106371 0.004840350 -0.004625581 -0.000887465 0.008541525 0.011647848 -0.009232087 0.013086095 -0.011024522 -0.002109189 0.028884286 0.007516740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.984884011275 -977.984942510498 -0.000058499222 -977.984941302262 0.000001208236 -977.984943571455 -0.000002269193 -977.984943642058 -0.000000070603 -977.984943739381 -0.000000097323 -977.984943740131 -0.000000000749 -977.984943740245 -0.000000000115 -977.984943740268 -0.000000000023 -977.984943740 9 9.731931286293e+02 -6.231089184989e+03 2.293487517435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.886475 -18.881842 -18.855952 -14.274795 -10.112645 -10.096485 -10.096141 -10.095826 -10.072634 -10.069052 -10.067988 -10.059520 -10.056870 -10.056176 -10.046235 -10.045096 -10.023389 -10.023081 -10.016718 -10.014092 -10.009021 -10.006913 -1.075825 -1.073578 -1.060043 -1.028502 -0.925525 -0.880892 -0.870887 -0.846412 -0.831294 -0.812755 -0.802917 -0.782628 -0.769977 -0.754457 -0.722513 -0.700196 -0.685883 -0.669453 -0.651376 -0.640607 -0.622368 -0.612170 -0.600936 -0.596225 -0.574244 -0.573716 -0.567267 -0.549546 -0.544749 -0.543700 -0.534070 -0.529483 -0.528735 -0.520377 -0.511992 -0.508002 -0.500864 -0.493109 -0.487958 -0.479817 -0.476825 -0.472478 -0.467597 -0.459840 -0.454056 -0.447318 -0.422658 -0.414014 -0.409877 -0.397343 -0.393611 -0.387142 -0.375882 -0.369883 -0.338357 -0.318513 -0.305929 -0.276785 -0.149459 -0.139023 -0.130999 -0.123428 -0.090849 -0.082539 -0.080175 -0.077315 -0.074155 -0.055539 -0.051256 -0.047260 -0.037953 -0.030462 -0.028228 -0.022644 -0.016913 -0.015581 -0.005951 0.000109 0.003008 0.007644 0.011171 0.018610 0.024824 0.028130 0.037612 0.040884 0.045157 0.047995 0.055267 0.058992 0.065354 0.071172 0.075205 0.080886 0.086007 0.087864 0.097910 0.104103 0.108875 0.119614 0.121724 0.129440 0.135221 0.147966 0.152018 0.157185 0.162111 0.162546 0.170967 0.172124 0.182159 0.191235 0.197183 0.200832 0.209369 0.213765 0.219302 0.222374 0.229225 0.231952 0.234645 0.241744 0.253182 0.256333 0.265975 0.269703 0.278189 0.283694 0.289592 0.297028 0.299724 0.312966 0.317172 0.321483 0.327989 0.347370 0.347939 0.350542 0.359041 0.365597 0.372869 0.379624 0.392352 0.406271 0.418689 0.423729 0.440445 0.452209 0.459352 0.463156 0.472698 0.477911 0.485371 0.494569 0.510293 0.525078 0.526924 0.553140 0.576896 0.600328 0.610441 0.613452 0.633245 0.637473 0.657080 0.661006 0.672651 0.690646 0.714558 0.716897 0.739785 0.759566 0.767371 0.780163 0.782138 0.790754 0.819148 0.832321 0.841803 0.850113 0.854080 0.861673 0.865901 0.879946 0.886778 0.901704 0.904992 0.919720 0.940468 0.943807 0.949266 0.978501 0.986045 1.002097 1.006115 1.019725 1.023964 1.034687 1.041909 1.055110 1.065243 1.074011 1.088306 1.097330 1.117580 1.130035 1.153858 1.164847 1.187844 1.233213 1.249787 1.269079 1.289260 1.338987 1.406739 1.451129 1.506422 1.642666 1.661939 1.752931 22.197315 22.317060 22.359120 22.419794 22.431194 22.435974 22.451880 22.481328 22.483674 22.520341 22.530850 22.549713 22.581507 22.591940 22.612645 22.615881 22.642801 22.722397 31.325513 41.432230 41.437625 41.483711 29.115908 29.116488 29.117713 22.049884 15.959001 15.955478 15.956726 15.955621 15.957866 15.959294 15.955859 15.956598 15.956414 15.952166 15.955743 15.955444 15.953687 15.955121 15.954836 15.949556 15.954973 15.954976 2.165408 1.977162 2.581893 2.540160 1.455150 1.512335 1.464393 1.519842 1.425923 1.620829 1.645614 1.609368 1.640433 1.646237 1.502527 1.584722 1.480111 1.460849 1.539147 1.453367 1.318264 1.340941 1.333840 1.372235 1.425157 1.433913 1.084915 1.530825 1.279788 1.304962 1.198734 1.250289 1.147908 1.185054 1.266549 1.343940 1.311350 1.362071 1.418884 1.346101 1.395397 1.365991 1.350224 1.420282 1.329469 1.476073 1.622074 1.493732 1.703156 1.946487 2.043689 1.989778 2.131559 1.607527 1.311415 2.205147 1.580469 1.943558 1.393580 1.571883 1.648706 1.789593 1.601396 1.673583 1.919518 1.653186 1.798578 1.270687 1.578567 1.247340 1.166626 1.473625 1.165033 1.428390 1.463898 1.749806 1.390434 1.317486 1.584255 1.416882 1.405106 1.426767 1.325106 1.471959 1.645268 1.558404 1.601663 1.497389 1.650623 1.696321 1.477844 1.630596 1.860086 1.633974 1.988494 1.579707 1.689835 1.666873 1.647830 1.492336 2.042485 1.686965 1.530349 1.608070 1.814605 1.566560 1.755059 1.694954 1.785004 1.628114 1.551803 1.580432 1.525858 1.633545 1.496515 1.661488 1.781574 1.838026 1.748112 1.783119 1.561448 1.817057 2.053271 1.604342 1.841401 1.947023 1.655510 1.659824 2.012154 2.150459 1.827257 2.210866 1.981498 1.955357 1.929369 1.780068 2.073654 2.131072 1.937038 2.084800 2.128064 2.009381 2.007474 2.110049 2.010115 2.045429 2.103845 2.044181 2.174963 2.104414 1.969261 2.100539 2.295965 2.133264 2.154821 3.165920 2.382217 2.536989 2.332084 2.107185 2.170623 2.364987 2.410432 2.284651 2.441491 2.473762 2.749728 2.651141 2.445527 2.474144 2.632149 2.778578 2.819800 2.746343 2.865708 2.964764 2.986428 2.851378 2.809001 2.782738 2.841102 2.869036 2.915556 2.829532 2.813418 2.834562 2.931449 2.768601 2.839918 2.904864 2.877063 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13245 0.85917 0.95820 0.92306 1.15546 0.98268 1.25440 0.32295 0.19962 0.40028 1.13237 0.85939 0.94859 0.92938 1.01252 1.12638 1.29373 0.29853 0.33005 0.48101 1.13231 0.85942 0.95146 0.89718 1.01584 1.17865 1.26035 0.25441 0.36502 0.47159 1.15951 0.83075 0.82922 0.80136 0.98546 0.98300 1.00067 0.18200 0.14625 0.18212 1.17431 0.81379 0.71647 0.57424 0.87017 0.87162 0.85735 -0.05264 -0.03052 -0.04673 1.17428 0.81397 0.71717 0.65413 0.87318 0.87398 0.88838 0.06641 0.11896 0.07065 1.17452 0.81384 0.73104 0.66311 0.86227 0.90420 0.76410 0.15587 0.04715 0.04730 1.17425 0.81406 0.72047 0.67832 0.87629 0.89903 0.90185 0.12802 0.21253 0.15193 1.17450 0.81380 0.74037 0.64386 0.75423 0.82476 0.94702 0.06646 0.04052 0.18812 1.17424 0.81369 0.73784 0.45438 0.89908 0.87302 0.87056 -0.01702 0.10381 0.12303 1.17438 0.81403 0.73442 0.67056 0.87681 0.94203 0.79529 0.14413 0.15632 0.10477 1.17421 0.81410 0.71639 0.71134 0.89501 0.87747 0.91874 0.13189 0.16098 0.21204 1.17428 0.81387 0.74484 0.39655 0.87288 0.90138 0.84423 -0.01999 -0.11709 0.00326 1.17438 0.81409 0.74858 0.50866 0.88372 0.82096 0.89867 0.06298 0.20238 0.11054 1.17440 0.81406 0.73786 0.59659 0.75496 0.91120 0.89496 0.00846 0.17347 0.05776 1.17433 0.81378 0.76701 0.33318 0.93140 0.82277 0.82094 0.06638 -0.00603 0.17728 1.17429 0.81418 0.73837 0.70961 0.87146 0.83156 0.97031 0.14514 0.11013 0.20845 1.17428 0.81418 0.73721 0.70689 0.88526 0.82391 0.96743 0.14906 0.10695 0.20840 1.17446 0.81401 0.75641 0.53877 0.89602 0.78258 0.90245 0.13362 0.17301 0.05222 1.17434 0.81407 0.74568 0.56910 0.88956 0.89388 0.84195 0.10829 0.14865 0.23427 1.17438 0.81394 0.76855 0.33881 0.77491 0.92404 0.85261 0.02013 0.06252 0.13222 1.17434 0.81410 0.74444 0.55638 0.90673 0.88650 0.83169 0.11148 0.13860 0.18689 0.51475 0.22426 0.51437 0.21377 0.51338 0.23464 0.50605 0.20971 0.51666 0.21943 0.50936 0.18800 0.51166 0.22113 0.50545 0.22274 0.51332 0.24159 0.51286 0.25539 0.51007 0.28737 0.50757 0.23134 0.50745 0.22406 0.50934 0.21635 0.50764 0.22592 0.50786 0.23053 0.51152 0.21408 0.50940 0.23904 0.51406 0.24002 0.51086 0.25214 0.48573 0.15866 0.48017 0.14544 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 O O O N 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 -0.188273 -0.411970 -0.386223 -0.100349 0.251923 -0.251114 -0.163394 -0.556743 -0.193643 -0.032624 -0.412724 -0.612166 0.385789 -0.224941 -0.123731 0.098969 -0.573506 -0.573564 -0.223555 -0.419793 0.137890 -0.351147 0.260991 0.271858 0.251980 0.284239 0.263907 0.302642 0.267216 0.271810 0.245090 0.231745 0.202561 0.261097 0.268493 0.274315 0.266435 0.261615 0.274405 0.251553 0.245921 0.237006 0.355613 0.374395 1.00000 -4.99288665e+00 -2.13975873e-01 -4.97290697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.6907 -0.5439 -1.2640 12.7650 -77.2524 -94.9445 -116.4815 -4.2452 -12.6232 0.7337 18.9737 1.2816 -20.2553 -4.2452 -12.6232 0.7337 -120.0001 23.3312 0.4211 69.0002 -63.3276 -11.5323 -17.2164 5.0898 -20.0480 -11.7472 -2977.9354 -1849.3141 -914.9657 -203.1045 -138.6179 29.7777 -20.4548 -2.1796 -46.6877 -677.5594 -777.4996 -508.6217 -42.9072 -61.6721 22.9998 0 -977.9849437 8.562E-9 2.789E-5 14.1065143,0.9528236,-15.059338,-3.1561931,-9.3850729,0.545525 C01 [X(C18H22N1O3)] -4.8557844 -0.2517847 -0.5214517 @ 0.000008264 -0.000079889 -0.000027255 -0.000054850 -0.000016203 0.000030486 -0.000015233 -0.000013826 0.000064088 0.000105544 0.000007356 -0.000038789 -0.000043504 0.000013709 0.000008328 0.000023917 0.000015688 0.000011796 -0.000074468 -0.000038453 0.000040241 0.000039483 0.000027556 -0.000009686 -0.000013863 0.000036164 0.000003913 0.000017005 -0.000049332 -0.000030159 -0.000054403 -0.000019481 -0.000047479 0.000002208 0.000016508 0.000006527 -0.000006565 -0.000024796 0.000004611 0.000024368 0.000006463 0.000009508 0.000095030 0.000018390 0.000034032 0.000007379 0.000113180 0.000059024 -0.000033172 -0.000011414 -0.000018795 -0.000053976 0.000045044 -0.000015268 -0.000027913 -0.000024772 -0.000010352 -0.000013523 -0.000006643 0.000005364 0.000006399 -0.000059250 -0.000038949 -0.000009019 0.000006520 0.000028050 -0.000014146 0.000003342 -0.000003984 0.000007059 0.000006528 -0.000014589 -0.000009945 -0.000002459 0.000008094 -0.000008665 -0.000011502 -0.000001280 -0.000005897 -0.000016714 0.000013992 0.000000770 0.000000076 0.000005901 0.000000474 0.000010243 0.000001147 0.000006423 0.000013968 -0.000003711 0.000004113 0.000001488 -0.000014608 0.000013089 0.000004803 -0.000003209 -0.000004839 0.000000856 0.000007845 0.000005855 0.000017209 -0.000005867 0.000004675 0.000018145 -0.000019049 0.000013003 0.000010837 -0.000018476 0.000009737 0.000008218 -0.000013857 0.000000701 -0.000004441 -0.000018468 0.000015972 -0.000005011 -0.000000894 0.000018787 0.000004140 0.000008728 0.000004091 -0.000002060 0.000000356 0.000000838 -0.000006211 0.000008985 0.000007257 -0.000014429 0.000005772 0.000001540 0.000000456 -0.000012063 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000166994 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 1 1 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22610.inp" -scrdir="/scratch/" chk=000166994-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 000166994 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000081 0.046516 0.010323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.4236076559 264 616 264 80 80 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.710051 0.000000 2.924305 4.836220 0.000000 5.345900 6.649390 7.135003 0.000000 2.451634 3.795584 4.782449 2.994641 0.000000 3.766572 4.301097 5.956903 2.574621 1.558399 0.000000 4.801164 5.757999 6.504051 1.587765 2.517633 1.565714 0.000000 3.331136 4.983769 5.566915 2.563849 1.556013 2.542412 2.980411 0.000000 1.511333 2.431104 4.370324 4.507064 1.566865 2.663077 3.971731 2.571293 0.000000 2.330014 4.223296 3.693188 3.529127 1.520656 2.475161 2.848623 2.539830 2.383304 0.000000 4.533011 6.309611 6.270666 1.548407 2.556199 2.998872 2.576867 1.532173 3.933600 3.021865 0.000000 4.785954 6.068994 5.772001 2.617988 3.041682 2.592350 1.554193 3.703433 4.417371 2.510873 3.181727 0.000000 3.654768 5.376772 4.277227 3.409080 2.613704 2.939618 2.590628 3.413517 3.725799 1.402090 3.264542 1.524734 0.000000 3.934929 3.744686 5.869061 3.946484 2.523793 1.523506 2.563895 3.889245 3.010418 2.959594 4.437291 3.055935 3.306637 0.000000 2.552276 1.455669 5.100324 5.282053 2.601230 2.892326 4.401901 3.849696 1.560107 3.345707 5.096593 4.916888 4.463209 2.513851 0.000000 1.404620 3.718659 2.408986 4.855389 2.385497 3.592130 4.222102 3.332294 2.335803 1.397472 4.112461 3.808785 2.463602 3.774873 3.323561 0.000000 6.575941 8.050826 7.958866 1.527888 4.359803 3.932965 2.565491 3.879108 5.913381 4.531363 2.495521 3.003779 3.990927 5.127044 6.709299 5.864455 0.000000 6.123570 7.014391 8.291999 1.528784 3.718773 3.061248 2.552915 3.129402 5.000211 4.678437 2.526464 3.939855 4.791664 4.425214 5.589257 5.926602 2.451328 0.000000 3.401538 2.496915 5.427290 5.039730 2.865178 2.483440 3.793862 4.337839 2.587025 3.291029 5.234017 4.159002 3.986679 1.356621 1.524197 3.606428 6.320229 5.459549 0.000000 4.199331 6.053352 3.782167 4.697845 3.856104 4.307389 3.936399 4.619097 4.695958 2.400144 4.434910 2.601441 1.416968 4.421521 5.404810 2.812161 5.017362 6.143157 4.910177 0.000000 2.521959 4.660245 1.391108 5.853437 3.729166 4.803106 5.187009 4.572756 3.709523 2.439178 5.107173 4.389799 2.887985 4.813708 4.530226 1.413249 6.626821 7.080449 4.636291 2.484986 0.000000 3.756500 5.759044 2.495038 5.743441 4.269312 5.057948 5.032711 5.064580 4.680203 2.762065 5.194089 3.878006 2.457470 5.061266 5.433473 2.414894 6.219833 7.131442 5.191273 1.416785 1.423420 0.000000 4.371183 4.548188 6.841607 2.768020 2.200139 1.109812 2.197568 2.745245 3.018897 3.450023 3.294254 3.541087 4.010091 2.145686 3.094352 4.466512 4.205677 2.652047 2.919169 5.396545 5.764660 6.120979 0.000000 5.767965 6.384942 7.478936 2.133357 3.490189 2.203630 1.107432 3.947748 4.832860 3.881648 3.472162 2.177825 3.497387 2.847558 5.000682 5.229401 2.759950 2.627948 4.186229 4.741288 6.159694 5.921018 2.508832 0.000000 3.908391 5.097258 6.430926 2.927688 2.200082 2.835421 3.472944 1.107269 2.853247 3.497081 2.196206 4.507969 4.410611 4.194053 3.930300 4.209413 4.320534 2.917232 4.573200 5.672996 5.527244 6.113855 2.584900 4.252076 0.000000 3.072515 5.126606 5.097131 3.489363 2.188970 3.503879 3.948337 1.105854 2.744974 2.776788 2.136448 4.396851 3.768644 4.701638 4.239554 3.160450 4.621885 4.124481 4.945925 4.738492 4.278814 4.918716 3.778169 4.972687 1.773278 0.000000 2.070944 2.819852 4.966452 4.883965 2.247135 3.355910 4.649812 2.622171 1.102088 3.262507 4.140330 5.274943 4.626026 3.911929 2.179877 3.140596 6.330918 5.152789 3.474719 5.610192 4.473893 5.536024 3.410255 5.496169 2.571971 2.600040 0.000000 4.470249 6.539056 5.698066 2.134137 2.840104 3.438187 2.823198 2.171845 4.213549 2.708954 1.102575 2.841170 2.662366 4.687564 5.435531 3.750557 2.616084 3.442886 5.471645 3.610592 4.492825 4.383310 4.012080 3.791593 3.099654 2.433073 4.576474 0.000000 5.363909 7.172995 7.090181 2.144196 3.528297 3.967459 3.511180 2.201342 4.764457 4.064411 1.103816 4.174946 4.303823 5.454474 5.979799 5.043894 2.707464 2.669606 6.234326 5.382147 6.000710 6.099939 4.056454 4.257617 2.509729 2.544624 4.765172 1.796466 0.000000 5.213482 6.098308 6.069536 3.492026 3.657151 2.927082 2.126912 4.586802 4.839160 3.110294 4.224202 1.109566 2.140178 2.840993 5.011319 4.259565 3.839348 4.620574 3.956156 2.911521 4.734557 4.155475 3.864113 2.323932 5.311560 5.316342 5.796064 3.944229 5.227765 0.000000 5.695445 7.150804 6.422472 2.777844 3.954261 3.552223 2.216359 4.310689 5.400018 3.368536 3.416408 1.104223 2.202759 4.118629 5.998545 4.625326 2.557954 4.162828 5.258485 2.908565 5.033893 4.293985 4.387054 2.602666 5.128083 4.944217 6.192240 2.919138 4.234269 1.746985 0.000000 4.884296 4.630415 6.483962 4.277814 3.461643 2.276347 2.740772 4.751563 4.082806 3.642331 5.034773 3.017977 3.589264 1.096936 3.521853 4.529237 5.220232 4.782860 2.141798 4.572569 5.376721 5.374880 2.854245 2.674387 5.095094 5.607953 5.005746 5.200137 6.050745 2.439562 3.969387 0.000000 3.414492 2.117553 6.137067 5.349730 3.023448 3.062118 4.626967 3.986503 2.136614 4.116098 5.263768 5.445940 5.215494 2.889664 1.118972 4.268493 6.841481 5.342655 2.133477 6.297710 5.554611 6.438079 2.847152 5.095838 3.753745 4.483136 2.304765 5.805949 6.030019 5.573617 6.496538 3.871989 0.000000 7.205631 8.754368 8.665651 2.148504 5.014446 4.716021 3.509110 4.219793 6.515086 5.319518 2.776814 4.065450 4.916553 6.026970 7.409120 6.590049 1.101195 2.580468 7.171752 5.917059 7.383074 7.042736 4.816517 3.686723 4.505084 4.865842 6.774785 3.040248 2.527371 4.934779 3.609928 6.198554 7.445437 0.000000 7.230632 8.446931 8.611335 2.159142 4.943113 4.189588 2.714619 4.696764 6.486099 5.117927 3.454928 3.162308 4.441724 5.181494 7.069844 6.499351 1.101240 2.750215 6.475186 5.442603 7.243722 6.746969 4.413720 2.463323 5.062140 5.542856 6.982649 3.598575 3.738645 3.722542 2.648421 5.059434 7.165933 1.801104 0.000000 6.436318 8.163174 7.429469 2.166588 4.470658 4.278747 2.888291 4.077115 6.020020 4.278921 2.656046 2.744232 3.523679 5.365960 6.915041 5.539634 1.097541 3.416359 6.506918 4.315072 6.096459 5.526765 4.783658 3.281055 4.747928 4.640436 6.520155 2.300924 2.967299 3.649833 2.044191 5.441946 7.211518 1.789788 1.802223 0.000000 6.860494 7.496142 8.983515 2.154501 4.415196 3.410774 2.743358 4.099127 5.689205 5.301411 3.477979 4.129414 5.240618 4.531654 6.042414 6.608949 2.691510 1.101095 5.678559 6.571823 7.725974 7.670522 2.961052 2.349208 3.903509 5.140048 5.941242 4.264080 3.686721 4.598611 4.286149 4.659814 5.757991 2.918491 2.527181 3.734426 0.000000 6.769593 7.844310 8.893153 2.149671 4.468406 4.060414 3.505836 3.538110 5.713900 5.394570 2.753866 4.745029 5.512160 5.481457 6.456536 6.589970 2.628502 1.100907 6.465925 6.800197 7.712386 7.760545 3.645118 3.628753 3.241154 4.362558 5.719305 3.681023 2.432473 5.526513 4.802352 5.870435 6.176145 2.274710 3.073415 3.596143 1.800845 0.000000 5.615567 6.254353 8.050673 2.172862 3.310668 2.720185 2.821357 2.784840 4.345162 4.544841 2.763009 4.308693 4.954554 4.067084 4.848462 5.660013 3.424383 1.095725 4.909054 6.356249 6.934708 7.193995 2.009770 3.011577 2.268310 3.800166 4.371766 3.788842 2.991767 4.929748 4.768234 4.606777 4.457927 3.595228 3.761817 4.283372 1.796917 1.789836 0.000000 4.074234 2.666187 5.720963 6.029327 3.916493 3.500583 4.677350 5.416508 3.505419 4.124564 6.283575 4.867407 4.682495 2.142005 2.248302 4.259717 7.234703 6.457798 1.096700 5.401915 5.070309 5.586355 3.921378 4.946953 5.663364 5.978117 4.371048 6.451848 7.303629 4.454639 5.945440 2.495008 2.834679 8.135483 7.301717 7.380341 6.579464 7.491164 5.929410 0.000000 5.290856 7.038306 4.658939 5.122241 4.785024 5.017214 4.371472 5.477102 5.731215 3.407605 5.053412 2.860412 2.189545 5.080474 6.359621 3.905973 5.142252 6.602953 5.701767 1.095615 3.461910 2.170756 6.097651 5.009689 6.523026 5.657763 6.656878 4.169786 5.941184 3.000660 2.818224 5.020039 7.227554 6.062455 5.433352 4.329088 6.914338 7.234855 6.959972 6.115083 0.000000 4.675499 6.607107 2.753066 6.728967 5.365575 6.128280 6.029551 6.120906 5.713510 3.859250 6.180732 4.763822 3.444225 6.050657 6.415005 3.411718 7.069559 8.154898 6.139885 2.172968 2.175961 1.097330 7.201882 6.869375 7.180885 5.909861 6.548673 5.296717 7.037420 4.949619 5.039696 6.276299 7.452085 7.880874 7.568633 6.283282 8.670864 8.757174 8.263205 6.421186 2.481033 0.000000 3.700584 0.991110 5.706348 7.294502 4.578101 4.842764 6.335351 5.773991 3.289700 5.086443 7.088044 6.725362 6.165772 4.107706 2.019697 4.665672 8.712058 7.531354 2.785636 6.859173 5.565475 6.610419 4.961946 6.835110 5.776433 5.999225 3.593776 7.381582 7.944806 6.642759 7.824485 4.886195 2.324759 9.426497 9.024694 8.892774 7.917904 8.396762 6.722178 2.669130 7.798274 7.430412 0.000000 3.902882 5.696370 0.989895 7.813668 5.637202 6.738604 7.156114 6.413247 5.324611 4.420996 6.983214 6.257205 4.765056 6.587447 5.995653 3.253404 8.511045 9.050159 6.191694 3.990836 1.985230 2.585922 7.676499 8.102894 7.325581 5.943056 5.950886 6.305590 7.794937 6.492989 6.809755 7.096345 7.057522 9.237801 9.136891 7.886568 9.710659 9.645293 8.880879 6.395187 4.694161 2.424361 6.519802 0.000000 C18H22NO3(1+) 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 0 278.1974999999998 AuxInfo=1/0/N:17,18,20,14,22,19,8,11,12,13,6,7,21,15,10,16,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3,19.4/rA:44OOON4CCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s5;s4s8;s7;s10s12;s6;s2s9;s1s10;s4;s4;s14s15;s13;s3s16;s20s21;s6;s7;s8;s8;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446427 0.2754466 0.2154653 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= 15576 NPrTT= 79134 LenC2= 14353 LenP2D= 46970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.34D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.655615800010 -977.717076316966 -0.061460516955 -977.962559668224 -0.245483351258 -977.978207103326 -0.015647435103 -977.984051980610 -0.005844877284 -977.984599417679 -0.000547437068 -977.984638311378 -0.000038893699 -977.984646871180 -0.000008559803 -977.984948302060 -0.000301430880 -977.984949550691 -0.000001248631 -977.984949135197 0.000000415494 -977.984950197192 -0.000001061995 -977.984950244523 -0.000000047331 -977.984950246504 -0.000000001980 -977.984950246957 -0.000000000453 -977.984950246926 0.000000000031 -977.984950246965 -0.000000000039 -977.984950247 17 9.731931043375e+02 -6.231089212333e+03 2.293487550092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135228. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.89D+02 1.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.37D+02 2.11D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.67D-01 6.11D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.34D-04 9.57D-04. 78 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.49D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.09D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.43D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 615 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.336 4.312 196.381 -8.044 13.182 153.713 425.351 -4.472 354.587 -50.999 51.901 286.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5859.700S Sat Sep 9 23:38:18 2017 -18.88647 -18.88184 -18.85595 -14.27481 -10.11266 -10.09649 -10.09613 -10.09583 -10.07263 -10.06905 -10.06798 -10.05953 -10.05687 -10.05616 -10.04624 -10.04509 -10.02338 -10.02309 -10.01673 -10.01409 -10.00901 -10.00690 -1.07582 -1.07358 -1.06004 -1.02850 -0.92553 -0.88089 -0.87089 -0.84641 -0.83130 -0.81276 -0.80292 -0.78263 -0.76998 -0.75446 -0.72252 -0.70020 -0.68588 -0.66945 -0.65137 -0.64061 -0.62237 -0.61217 -0.60094 -0.59623 -0.57424 -0.57371 -0.56727 -0.54954 -0.54475 -0.54370 -0.53407 -0.52948 -0.52873 -0.52038 -0.51199 -0.50800 -0.50086 -0.49311 -0.48796 -0.47982 -0.47683 -0.47248 -0.46760 -0.45984 -0.45405 -0.44732 -0.42266 -0.41402 -0.40987 -0.39734 -0.39360 -0.38714 -0.37588 -0.36988 -0.33837 -0.31852 -0.30592 -0.27678 -0.14946 -0.13902 -0.13100 -0.12343 -0.09085 -0.08254 -0.08018 -0.07731 -0.07415 -0.05554 -0.05125 -0.04726 -0.03795 -0.03046 -0.02822 -0.02264 -0.01690 -0.01558 -0.00594 0.00011 0.00301 0.00765 0.01117 0.01862 0.02482 0.02813 0.03762 0.04089 0.04516 0.04799 0.05527 0.05899 0.06535 0.07117 0.07521 0.08090 0.08600 0.08786 0.09791 0.10411 0.10888 0.11962 0.12174 0.12947 0.13523 0.14798 0.15202 0.15723 0.16212 0.16255 0.17097 0.17212 0.18217 0.19128 0.19718 0.20084 0.20938 0.21378 0.21933 0.22239 0.22922 0.23197 0.23465 0.24174 0.25317 0.25636 0.26599 0.26971 0.27819 0.28368 0.28961 0.29706 0.29973 0.31297 0.31720 0.32148 0.32800 0.34737 0.34795 0.35059 0.35903 0.36562 0.37289 0.37960 0.39237 0.40628 0.41868 0.42372 0.44046 0.45220 0.45931 0.46314 0.47269 0.47792 0.48539 0.49454 0.51033 0.52509 0.52690 0.55313 0.57690 0.60035 0.61047 0.61344 0.63325 0.63747 0.65709 0.66104 0.67266 0.69065 0.71458 0.71689 0.73979 0.75957 0.76739 0.78018 0.78215 0.79076 0.81916 0.83231 0.84176 0.85012 0.85408 0.86168 0.86590 0.87994 0.88680 0.90170 0.90500 0.91972 0.94047 0.94380 0.94926 0.97850 0.98605 1.00210 1.00612 1.01971 1.02397 1.03469 1.04190 1.05512 1.06524 1.07402 1.08830 1.09733 1.11759 1.13004 1.15386 1.16485 1.18785 1.23323 1.24979 1.26907 1.28926 1.33897 1.40673 1.45113 1.50640 1.64265 1.66193 1.75296 22.19732 22.31706 22.35912 22.41980 22.43119 22.43597 22.45188 22.48133 22.48368 22.52034 22.53085 22.54971 22.58150 22.59194 22.61265 22.61588 22.64280 22.72240 31.32550 41.43224 41.43763 41.48372 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 O O O N 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 -0.188455 -0.411940 -0.386243 -0.100515 0.251889 -0.251344 -0.163606 -0.556695 -0.193334 -0.033045 -0.412491 -0.612196 0.386014 -0.224917 -0.123972 0.099437 -0.573380 -0.573509 -0.223484 -0.419768 0.137967 -0.351248 0.261017 0.271896 0.251941 0.284216 0.263916 0.302590 0.267168 0.271830 0.245128 0.231752 0.202580 0.261069 0.268476 0.274309 0.266445 0.261600 0.274394 0.251566 0.245927 0.237017 0.355613 0.374387 1.00000 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 O N C C C C C C C C C C C C C C C C C C -0.188455 -0.056327 -0.011856 -0.100515 0.251889 0.009673 0.108290 -0.020538 0.070582 -0.033045 0.157267 -0.095239 0.386014 0.006834 0.078608 0.099437 0.230474 0.228930 0.028081 -0.173841 0.137967 -0.114231 1.00000 -4.85779723e+00 1.13060108e-01 5.50393858e-01 2.32335785e+02 4.31245096e+00 1.96380824e+02 -8.04438785e+00 1.31823508e+01 1.53712694e+02 -16.0843 -8.2453 -0.0007 0.0001 0.0005 12.3638 35.3589 68.5090 94.9709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9902 68.4722 94.9059 112.1181 146.1706 161.6488 185.1981 225.1575 230.2276 234.1508 248.9587 260.9684 278.2171 282.3030 319.2114 322.6140 335.2159 355.5372 362.1196 368.0452 404.7502 415.7246 432.1689 449.4245 457.3414 477.8179 487.6441 517.9619 538.1265 551.0262 568.9498 592.6222 606.3268 619.8586 656.9411 676.5517 689.6438 712.5587 741.9150 753.5459 773.8734 792.9364 815.6794 817.9842 866.0642 880.0214 903.9859 908.7142 921.1596 924.9555 940.3654 945.5301 957.6609 969.3712 1004.2986 1015.5170 1021.7921 1050.1602 1061.3795 1069.6411 1087.1762 1096.7979 1115.3560 1129.3934 1139.1975 1149.6827 1157.9914 1173.7369 1186.8434 1195.8486 1203.4845 1205.8962 1220.8725 1234.6836 1247.9956 1253.5089 1260.3409 1276.1592 1284.2340 1289.9092 1311.9119 1325.4601 1328.5738 1341.7520 1345.4315 1351.2849 1357.6445 1371.7698 1378.2415 1413.7145 1415.1057 1440.7350 1446.5435 1449.9909 1458.2689 1465.0745 1467.1825 1478.1113 1482.2754 1498.9246 1503.6727 1618.8525 1646.2367 1647.6544 2873.9895 2964.1427 2978.5095 2991.3802 3018.8626 3025.5443 3027.1364 3032.7720 3044.5677 3053.9903 3071.1396 3098.7083 3114.6799 3125.1168 3133.1283 3138.5127 3147.9504 3148.9571 3159.3088 3170.1401 3562.4184 3578.9346 5.0253 5.2438 3.0609 3.7401 3.0792 1.2643 3.6989 1.4843 1.2233 3.2606 4.2953 2.5785 3.5622 4.0868 3.1069 3.2391 2.9075 2.9528 1.2354 2.3076 2.8991 3.3645 3.3837 4.0023 4.4686 3.7402 2.9451 3.7782 3.7304 3.4867 3.9273 4.6022 4.7757 2.4961 4.2332 3.0669 4.2007 4.8517 3.8104 3.5314 2.7145 1.5095 4.3236 4.0846 3.6296 2.7179 2.5707 1.4855 3.1393 1.8596 2.3987 2.2340 2.3412 2.6621 2.5928 3.0864 2.4038 3.5499 2.2893 1.8174 1.9057 1.9458 2.1734 1.4824 2.0805 1.4787 1.5561 1.3021 1.4528 1.5463 1.2361 1.7236 1.9435 1.7340 1.4727 1.4140 1.6829 1.7046 1.7490 1.4086 1.6913 1.5656 1.3215 1.5234 1.5139 1.3348 1.4399 1.2849 1.5046 5.8467 1.1784 1.1496 2.1528 1.2712 1.1005 1.1154 1.1119 1.0550 1.0540 3.0099 1.1173 8.6551 7.9012 7.8704 1.0803 1.0815 1.0696 1.0631 1.0857 1.0431 1.0513 1.0368 1.0876 1.0992 1.0884 1.1077 1.0865 1.0877 1.1051 1.1044 1.0962 1.1000 1.1035 1.1021 1.0668 1.0665 0.0036 0.0145 0.0162 0.0277 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