Gaussian 09 GINC-KIMIK2032 CBGUSER 000131761 EM64L-G09RevD.01 16-Jul-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 323.2100031999998 0 1 AuxInfo=1/0/N:24,22,20,16,18,19,13,21,17,11,23,14,12,10,15,6,7,8,9,25,1,2,3,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:58FOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s3s7;s8s9;s6;s7;s11;s12;s1s14;s13;s15;s16;s17;s19;s18;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s2;s3;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25716.inp" -scrdir="/scratch/" chk=000131761.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 000131761 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 19 16 16 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 18.9984033 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 8 35 9 36 25 58 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 18 40 19 41 42 21 43 44 20 45 46 22 47 48 23 49 50 24 51 52 25 53 54 55 56 57 1.3677 1.4226 0.9724 1.4222 0.9724 1.3587 0.9809 1.2233 1.5388 1.5319 1.5241 1.1001 1.5406 1.4929 1.0999 1.5284 1.0946 1.5373 1.0964 1.0967 1.0946 1.5033 1.098 1.0975 1.341 1.0875 1.3417 1.0889 1.502 1.0875 1.5311 1.0952 1.501 1.0868 1.5318 1.0973 1.0977 1.535 1.0973 1.096 1.5299 1.097 1.0958 1.5292 1.0966 1.0968 1.5317 1.097 1.0971 1.5204 1.0963 1.0963 1.5133 1.0959 1.0957 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 8 9 25 7 7 7 8 8 11 6 6 6 9 9 12 2 2 2 6 6 10 3 3 3 7 7 10 8 8 8 9 9 30 6 6 6 13 13 32 7 7 14 11 11 16 12 12 15 1 1 1 14 14 17 13 13 18 15 15 15 19 19 41 16 16 16 21 21 43 17 17 17 20 20 45 19 19 19 22 22 47 18 18 18 23 23 49 20 20 20 24 24 51 21 21 21 25 25 53 22 22 22 55 55 56 4 4 5 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 35 36 58 8 11 26 11 26 26 9 12 27 12 27 27 6 10 28 10 28 28 7 10 29 10 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 34 16 37 37 15 38 38 14 17 39 17 39 39 18 40 40 19 41 42 41 42 42 21 43 44 43 44 44 20 45 46 45 46 46 22 47 48 47 48 48 23 49 50 49 50 50 24 51 52 51 52 52 25 53 54 53 54 54 55 56 57 56 57 57 5 23 23 107.4552 107.4868 111.882 102.444 113.4442 109.4991 113.5558 108.5351 109.1045 103.7214 113.6973 109.1808 112.2604 108.5763 109.1866 112.5499 110.2475 107.7162 103.4579 111.6497 111.2419 110.1876 109.607 107.6952 106.613 112.5746 110.1552 105.6171 108.7887 112.5014 108.4636 112.7533 108.5752 116.7847 109.8394 108.4566 109.2433 106.5749 105.283 123.7647 116.9822 119.2531 127.2185 114.7292 118.0523 124.501 119.3041 116.1917 110.9121 106.9754 106.716 113.4915 108.963 109.5536 123.6312 119.2641 117.1045 116.2028 108.1032 108.6739 108.1083 108.6282 106.7325 113.6804 107.7261 110.8993 108.2268 110.1033 105.8374 113.4163 108.7816 109.8133 109.5502 108.29 106.779 111.2142 109.4603 109.5573 109.874 109.4827 107.1634 113.9447 108.3589 109.5655 109.2741 108.7568 106.6921 111.501 109.851 109.88 109.0908 109.1979 107.2175 113.7565 109.5855 109.5968 108.9628 107.3448 107.3836 110.9915 111.0003 110.2624 108.3136 108.0871 108.0801 122.9095 111.6817 125.3772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D162 D163 35 35 35 36 36 36 58 58 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 2 2 2 6 6 6 28 28 28 3 3 3 7 7 7 29 29 29 6 6 32 32 33 33 7 7 34 34 11 11 37 37 12 12 12 38 38 38 1 1 1 14 14 14 39 39 39 13 13 13 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 19 19 19 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 20 20 20 51 51 51 52 52 52 21 21 53 53 54 54 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 9 9 9 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 10 28 7 10 29 5 23 9 12 27 9 12 27 9 12 27 2 10 28 2 10 28 2 10 28 13 32 33 13 32 33 13 32 33 3 10 29 3 10 29 3 10 29 14 34 14 34 14 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 16 37 16 37 16 37 15 38 15 38 18 40 18 40 1 17 39 1 17 39 19 41 42 19 41 42 19 41 42 21 43 44 21 43 44 20 45 46 20 45 46 20 45 46 23 49 50 23 49 50 23 49 50 22 47 48 22 47 48 22 47 48 24 51 52 24 51 52 24 51 52 25 53 54 25 53 54 25 53 54 55 56 57 55 56 57 55 56 57 4 5 4 5 4 5 177.6708 62.7249 -58.8243 -178.6509 -61.6281 58.2126 0.5871 178.6435 -38.4762 -160.686 77.1271 -161.2808 76.5094 -45.6775 76.5782 -45.6316 -167.8185 -76.6382 42.3528 162.0751 46.091 165.082 -75.1957 167.6077 -73.4012 46.3211 177.6717 52.5987 -61.973 61.2301 -63.8429 -178.4146 -59.9682 174.9588 60.3871 139.1313 20.2624 -100.6315 -97.7093 143.4219 22.528 23.1008 -95.7681 143.338 -122.0471 57.9525 120.5942 -59.4062 0.1366 -179.8638 90.8188 -152.9209 -32.5807 -29.749 86.5113 -153.1485 -149.7504 -33.4901 86.8501 -113.4693 130.0494 9.7704 5.7778 -110.7035 129.0175 128.2066 11.7253 -108.5537 -122.6638 57.3038 2.7089 -177.3236 115.9867 -64.0457 -179.3842 -0.0649 0.6162 179.9355 179.4692 -0.3478 -0.4974 179.6856 3.8298 -116.6258 121.0154 -175.5086 64.0357 -58.323 -65.6181 56.0727 171.554 57.0383 178.7291 -65.7896 179.0693 -59.2399 56.2414 -119.7531 120.3301 4.9421 60.0676 -59.8493 -175.2372 -176.9414 60.8874 -55.6398 61.3705 -60.8007 -177.3279 -54.0896 -176.2608 67.212 60.8455 -177.2901 -61.2423 -179.5215 -57.6572 58.3907 -64.2762 57.5881 173.636 -176.2519 62.1532 -55.083 -54.509 -176.1038 66.6599 61.5957 -59.9992 -177.2355 -178.7167 -57.6553 60.0671 -57.3633 63.698 -178.5795 60.0708 -178.8678 -61.1454 58.8447 -63.3938 179.0068 -62.5129 175.2486 57.6492 -178.6232 59.1383 -58.461 -60.2169 60.2996 -179.9602 178.2794 -61.204 58.5361 61.3956 -178.0878 -58.3477 -148.0416 29.9572 -25.4601 152.5387 90.5339 -91.4673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 348 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 19006 LenP2D= 56453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.39D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00194 0.00256 0.00337 0.00349 0.00363 0.00372 0.00393 0.00432 0.00483 0.00542 0.00645 0.00769 0.00840 0.00940 0.01205 0.01338 0.01618 0.01661 0.01758 0.02155 0.02247 0.02330 0.02615 0.02904 0.03209 0.03364 0.03494 0.03548 0.03610 0.03699 0.03925 0.04103 0.04242 0.04309 0.04331 0.04534 0.04741 0.04757 0.04796 0.04807 0.04845 0.04879 0.04930 0.04982 0.05087 0.05213 0.05475 0.05546 0.05552 0.05613 0.05686 0.05730 0.05870 0.05883 0.06258 0.06405 0.06749 0.06921 0.07884 0.08122 0.08285 0.08433 0.08433 0.08441 0.08715 0.09226 0.09312 0.09613 0.10869 0.11150 0.12163 0.12270 0.12281 0.12399 0.12479 0.12771 0.12841 0.13142 0.13661 0.14732 0.15643 0.15836 0.15945 0.15993 0.16002 0.16007 0.16014 0.16033 0.16148 0.16615 0.17203 0.18129 0.18488 0.21219 0.21334 0.21537 0.21820 0.21904 0.21923 0.21972 0.22002 0.22090 0.22292 0.22762 0.22960 0.23980 0.24768 0.25380 0.25729 0.26296 0.27907 0.28559 0.29191 0.29375 0.29459 0.29519 0.29619 0.29983 0.30190 0.30385 0.30559 0.31276 0.31900 0.32019 0.32366 0.33001 0.33557 0.33714 0.33835 0.33863 0.33945 0.33971 0.33997 0.34014 0.34019 0.34048 0.34057 0.34082 0.34091 0.34097 0.34115 0.34145 0.34168 0.34204 0.34215 0.34248 0.34281 0.34283 0.34297 0.34460 0.34547 0.34904 0.34972 0.35116 0.35161 0.35445 0.36640 0.37460 0.42567 0.44417 0.51151 0.51280 0.53019 0.53871 0.57155 0.57870 0.94685 RFO step: Lambda=-2.78737586D-09. 1 2 0.00054668 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D162 D163 2.79273 2.78314 1.88977 2.83163 1.87315 2.66539 1.88320 2.36470 2.98243 2.94901 2.92539 2.10058 2.95355 2.85492 2.09095 2.92444 2.08070 2.92209 2.09073 2.09312 2.08746 2.86238 2.08981 2.09985 2.56239 2.07841 2.56705 2.08477 2.85349 2.08004 2.91162 2.09857 2.86045 2.08259 2.91679 2.09332 2.09794 2.94340 2.09656 2.09005 2.91974 2.09283 2.09488 2.92105 2.09912 2.09834 2.91790 2.08996 2.09301 2.91792 2.09600 2.09577 2.86126 2.08739 2.09618 2.09097 2.09107 2.08906 1.86094 1.90051 1.89432 1.83654 1.97399 1.88823 2.01071 1.85841 1.88949 1.83532 1.95960 1.91693 1.97456 1.86480 1.90912 1.97095 1.93901 1.83360 1.78453 1.96072 1.97964 1.83743 1.91833 1.90084 1.84200 1.96729 1.99127 1.79608 1.91802 1.96573 1.91366 1.98071 1.88820 1.96383 1.90079 1.88158 1.90867 1.92977 1.87692 2.17739 2.04300 2.06255 2.17001 2.03457 2.07785 2.18541 2.09737 2.00037 1.90599 1.88291 1.82735 2.00593 1.92207 1.91068 2.19143 2.06340 2.02620 1.99995 1.88201 1.88071 1.91502 1.91883 1.86193 1.95214 1.92711 1.92557 1.87992 1.91093 1.86560 1.96091 1.90122 1.91594 1.91235 1.91187 1.85871 1.97427 1.91289 1.90836 1.90540 1.90487 1.85417 1.98084 1.90118 1.90621 1.91602 1.88215 1.87449 1.97075 1.90618 1.90427 1.91240 1.91226 1.85432 1.97071 1.94282 1.92294 1.90587 1.86402 1.85210 1.93657 1.93743 1.94608 1.87835 1.88161 1.88105 2.11001 1.94662 2.22638 1.24010 -0.75319 -2.90044 3.06698 -1.24009 0.95314 0.03313 -3.08983 -0.22137 -2.37552 1.77941 -2.43059 1.69844 -0.42982 1.75971 -0.39445 -2.52270 -1.47760 0.60727 2.73552 0.70890 2.79377 -1.36117 2.80371 -1.39460 0.73364 -3.10924 1.05475 -0.97676 1.06058 -1.05862 -3.09013 -1.01707 -3.13627 1.11540 1.77797 -0.25110 -2.43539 -2.36064 1.89348 -0.29082 -0.25877 -2.28784 1.81105 -2.04856 1.06846 2.16060 -1.00557 0.08414 -3.08202 1.34334 -2.90259 -0.79610 -0.76382 1.27344 -2.90325 -2.87906 -0.84180 1.26469 -1.34006 2.90277 0.78929 0.63310 -1.40726 2.76245 2.80241 0.76206 -1.35142 -2.05214 1.04715 0.06256 -3.12134 2.12605 -1.05785 3.12661 -0.02362 0.00984 -3.14038 3.04585 -0.02228 -0.05246 -3.12059 0.00472 -2.11352 2.00218 -3.12866 1.03628 -1.13121 -1.11075 1.02697 3.03078 1.02001 -3.12545 -1.12164 -3.08968 -0.95196 1.05185 -2.10131 2.08865 0.03027 0.96821 -1.12501 3.09979 3.07590 0.95367 -1.07531 0.95616 -1.16607 3.08813 -1.08636 3.07459 1.04561 0.96202 3.10226 -1.13848 3.08268 -1.06026 0.98218 -1.17793 0.96232 3.00476 3.13900 1.00836 -1.01752 -1.02832 3.12423 1.09835 1.00473 -1.12591 3.13140 3.13082 -1.02001 1.00001 -1.01754 1.11481 3.13483 1.00219 3.13455 -1.12862 1.14287 -1.00808 -3.05784 -0.98916 -3.14012 1.09331 -3.02626 1.10597 -0.94379 -1.04556 1.04230 3.13990 3.10876 -1.08656 1.01104 1.08076 -3.11457 -1.01697 -2.80954 0.35223 -0.63823 2.52353 1.35743 -1.76399 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00020 -0.00023 -0.00019 0.00014 0.00015 0.00013 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00008 0.00009 0.00004 0.00006 0.00007 0.00006 0.00008 0.00009 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00012 -0.00009 -0.00012 -0.00009 -0.00007 -0.00004 0.00006 0.00006 0.00013 0.00002 0.00003 0.00009 0.00002 0.00002 0.00009 0.00000 -0.00003 -0.00009 -0.00001 -0.00004 -0.00010 -0.00002 -0.00005 -0.00011 0.00030 0.00031 0.00028 0.00029 0.00024 0.00025 0.00010 0.00004 0.00007 0.00001 0.00009 0.00004 0.00008 0.00003 -0.00023 -0.00026 -0.00026 -0.00017 -0.00020 -0.00020 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 0.00003 0.00006 0.00004 -0.00028 -0.00031 -0.00027 -0.00023 -0.00026 -0.00022 0.00036 0.00037 0.00036 0.00034 0.00035 0.00033 0.00036 0.00037 0.00035 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 0.00023 0.00023 0.00024 0.00024 0.00024 0.00025 0.00024 0.00024 0.00025 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00010 -0.00004 -0.00004 -0.00008 -0.00003 -0.00003 -0.00007 -0.00002 -0.00002 0.00016 0.00016 0.00017 0.00016 0.00017 0.00017 0.00016 0.00016 0.00017 -0.00035 -0.00036 -0.00039 -0.00040 -0.00043 -0.00044 2.79275 2.78318 1.88979 2.83162 1.87316 2.66539 1.88320 2.36469 2.98241 2.94899 2.92538 2.10060 2.95359 2.85490 2.09095 2.92446 2.08070 2.92212 2.09074 2.09310 2.08745 2.86239 2.08982 2.09984 2.56240 2.07840 2.56706 2.08476 2.85349 2.08004 2.91159 2.09857 2.86046 2.08259 2.91678 2.09333 2.09795 2.94338 2.09656 2.09005 2.91975 2.09284 2.09488 2.92105 2.09912 2.09834 2.91787 2.08996 2.09301 2.91793 2.09601 2.09577 2.86127 2.08740 2.09617 2.09097 2.09107 2.08906 1.86095 1.90050 1.89433 1.83656 1.97399 1.88821 2.01071 1.85838 1.88951 1.83531 1.95963 1.91694 1.97455 1.86476 1.90913 1.97098 1.93899 1.83359 1.78455 1.96071 1.97963 1.83742 1.91832 1.90088 1.84201 1.96729 1.99125 1.79605 1.91806 1.96568 1.91366 1.98069 1.88826 1.96386 1.90077 1.88161 1.90865 1.92976 1.87690 2.17738 2.04302 2.06253 2.16997 2.03461 2.07785 2.18540 2.09737 2.00039 1.90597 1.88291 1.82734 2.00599 1.92205 1.91067 2.19143 2.06338 2.02622 1.99999 1.88201 1.88069 1.91502 1.91881 1.86192 1.95217 1.92710 1.92555 1.87994 1.91094 1.86559 1.96088 1.90124 1.91594 1.91234 1.91189 1.85871 1.97430 1.91288 1.90836 1.90540 1.90486 1.85417 1.98083 1.90118 1.90623 1.91602 1.88216 1.87448 1.97074 1.90618 1.90428 1.91239 1.91226 1.85433 1.97072 1.94281 1.92300 1.90583 1.86403 1.85208 1.93656 1.93744 1.94607 1.87836 1.88161 1.88105 2.11003 1.94658 2.22640 1.23991 -0.75342 -2.90063 3.06712 -1.23995 0.95327 0.03311 -3.08985 -0.22134 -2.37549 1.77939 -2.43057 1.69846 -0.42984 1.75971 -0.39445 -2.52275 -1.47762 0.60725 2.73549 0.70889 2.79377 -1.36118 2.80371 -1.39460 0.73364 -3.10918 1.05483 -0.97667 1.06062 -1.05856 -3.09006 -1.01702 -3.13619 1.11549 1.77794 -0.25112 -2.43539 -2.36065 1.89348 -0.29079 -0.25879 -2.28785 1.81107 -2.04868 1.06837 2.16048 -1.00566 0.08407 -3.08207 1.34340 -2.90253 -0.79597 -0.76380 1.27347 -2.90316 -2.87904 -0.84178 1.26478 -1.34006 2.90274 0.78919 0.63309 -1.40730 2.76235 2.80240 0.76201 -1.35153 -2.05185 1.04745 0.06283 -3.12105 2.12629 -1.05760 3.12672 -0.02358 0.00992 -3.14037 3.04594 -0.02224 -0.05238 -3.12056 0.00449 -2.11378 2.00191 -3.12883 1.03608 -1.13141 -1.11073 1.02701 3.03081 1.02005 -3.12539 -1.12159 -3.08965 -0.95191 1.05189 -2.10159 2.08835 0.03000 0.96798 -1.12527 3.09957 3.07627 0.95404 -1.07495 0.95650 -1.16572 3.08847 -1.08601 3.07496 1.04596 0.96199 3.10222 -1.13852 3.08266 -1.06029 0.98215 -1.17795 0.96229 3.00473 3.13923 1.00859 -1.01728 -1.02808 3.12447 1.09860 1.00497 -1.12567 3.13165 3.13081 -1.02003 1.00000 -1.01756 1.11479 3.13482 1.00218 3.13452 -1.12863 1.14277 -1.00812 -3.05788 -0.98925 -3.14015 1.09328 -3.02633 1.10596 -0.94380 -1.04540 1.04246 3.14007 3.10892 -1.08640 1.01121 1.08092 -3.11440 -1.01680 -2.80989 0.35186 -0.63863 2.52313 1.35700 -1.76443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002849 0.000547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.781769e-09 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 R56 R57 R58 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 8 35 9 36 25 58 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 18 40 19 41 42 21 43 44 20 45 46 22 47 48 23 49 50 24 51 52 25 53 54 55 56 57 1.4778 1.4728 1.0 1.4984 0.9912 1.4105 0.9965 1.2513 1.5782 1.5605 1.5481 1.1116 1.563 1.5108 1.1065 1.5475 1.1011 1.5463 1.1064 1.1076 1.1046 1.5147 1.1059 1.1112 1.356 1.0998 1.3584 1.1032 1.51 1.1007 1.5408 1.1105 1.5137 1.1021 1.5435 1.1077 1.1102 1.5576 1.1095 1.106 1.5451 1.1075 1.1086 1.5458 1.1108 1.1104 1.5441 1.106 1.1076 1.5441 1.1092 1.109 1.5141 1.1046 1.1092 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 8 9 25 7 7 7 8 8 11 6 6 6 9 9 12 2 2 2 6 6 10 3 3 3 7 7 10 8 8 8 9 9 30 6 6 6 13 13 32 7 7 14 11 11 16 12 12 15 1 1 1 14 14 17 13 13 18 15 15 15 19 19 41 16 16 16 21 21 43 17 17 17 20 20 45 19 19 19 22 22 47 18 18 18 23 23 49 20 20 20 24 24 51 21 21 21 25 25 53 22 22 22 55 55 56 4 4 5 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 35 36 58 8 11 26 11 26 26 9 12 27 12 27 27 6 10 28 10 28 28 7 10 29 10 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 34 16 37 37 15 38 38 14 17 39 17 39 39 18 40 40 19 41 42 41 42 42 21 43 44 43 44 44 20 45 46 45 46 46 22 47 48 47 48 48 23 49 50 49 50 50 24 51 52 51 52 52 25 53 54 53 54 54 55 56 57 56 57 57 5 23 23 106.6241 108.8913 108.5364 105.226 113.1011 108.1874 115.2054 106.4789 108.2597 105.156 112.2768 109.8322 113.1338 106.8453 109.3842 112.927 111.0973 105.0574 102.2461 112.3407 113.4253 105.2769 109.9122 108.9104 105.539 112.7176 114.0917 102.9077 109.8944 112.6282 109.6449 113.4863 108.186 112.5194 108.9073 107.8063 109.3587 110.5674 107.5394 124.7553 117.0551 118.1753 124.3324 116.5722 119.052 125.215 120.1704 114.6129 109.2049 107.8827 104.6993 114.9316 110.1267 109.4741 125.5595 118.2243 116.0928 114.5888 107.8315 107.7565 109.7223 109.9406 106.6805 111.8496 110.4151 110.3271 107.7116 109.4884 106.8912 112.3521 108.9318 109.7751 109.5695 109.5423 106.4963 113.1175 109.6007 109.341 109.1716 109.1409 106.2361 113.494 108.9298 109.2175 109.7797 107.8393 107.4004 112.9158 109.216 109.1068 109.5723 109.5644 106.245 112.9133 111.3155 110.1766 109.1982 106.8005 106.1177 110.9572 111.0066 111.5019 107.6217 107.8083 107.7764 120.8946 111.5332 127.5622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D161 D162 35 35 35 36 36 36 58 58 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 2 2 2 6 6 6 28 28 28 3 3 3 7 7 7 29 29 29 6 6 32 32 33 33 7 7 34 34 11 11 37 37 12 12 12 38 38 38 1 1 1 14 14 14 39 39 39 13 13 13 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 19 19 19 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 20 20 20 51 51 51 52 52 52 21 21 53 53 54 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 8 8 8 9 9 9 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 6 10 28 7 10 29 5 23 9 12 27 9 12 27 9 12 27 2 10 28 2 10 28 2 10 28 13 32 33 13 32 33 13 32 33 3 10 29 3 10 29 3 10 29 14 34 14 34 14 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 16 37 16 37 16 37 15 38 15 38 18 40 18 40 1 17 39 1 17 39 19 41 42 19 41 42 19 41 42 21 43 44 21 43 44 20 45 46 20 45 46 20 45 46 23 49 50 23 49 50 23 49 50 22 47 48 22 47 48 22 47 48 24 51 52 24 51 52 24 51 52 25 53 54 25 53 54 25 53 54 55 56 57 55 56 57 55 56 57 4 5 4 5 4 71.0527 -43.1546 -166.1832 175.7252 -71.0522 54.6109 1.898 -177.0344 -12.6833 -136.1074 101.9526 -139.2626 97.3133 -24.6267 100.8238 -22.6002 -144.5402 -84.6602 34.7943 156.7337 40.6167 160.0712 -77.9894 160.6407 -79.9048 42.0346 -178.1462 60.4329 -55.9642 60.7667 -60.6543 -177.0513 -58.2741 -179.695 63.9079 101.8702 -14.3868 -139.5377 -135.2548 108.4882 -16.6627 -14.8263 -131.0833 103.7657 -117.3739 61.2183 123.793 -57.6148 4.8208 -176.587 76.9676 -166.3062 -45.6131 -43.7635 72.9628 -166.3442 -164.9578 -48.2315 72.4615 -76.7799 166.3164 45.2229 36.2737 -80.63 158.2764 160.5665 43.6627 -77.4308 -117.579 59.9971 3.5842 -178.8397 121.8135 -60.6103 179.1417 -1.353 0.564 -179.9307 174.5145 -1.2766 -3.0056 -178.7967 0.2704 -121.0958 114.7162 -179.2592 59.3746 -64.8134 -63.6411 58.8412 173.6511 58.4425 -179.0752 -64.2652 -177.0258 -54.5435 60.2664 -120.3963 119.6711 1.7342 55.4745 -64.4581 177.605 176.2363 54.6413 -61.6108 54.7842 -66.8108 176.937 -62.244 176.161 59.9088 55.1195 177.7467 -65.2302 176.6246 -60.7482 56.2749 -67.4902 55.137 172.1602 179.8514 57.7749 -58.2994 -58.9183 179.0052 62.9309 57.5666 -64.5099 179.4158 179.3827 -58.4424 57.2962 -58.301 63.874 179.6125 57.4213 179.5963 -64.6651 65.4817 -57.7587 -175.2015 -56.675 -179.9154 62.6419 -173.3919 63.3677 -54.075 -59.9062 59.7192 179.9031 178.119 -62.2556 57.9283 61.9229 -178.4517 -58.2678 -160.9747 20.1811 -36.5679 144.5879 77.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2100031999998 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4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1.7463 2.0961 0.0789 2.7294 -149.3356 -149.0596 -151.5005 18.2463 0.8062 10.0386 0.6296 0.9057 -1.5353 18.2463 0.8062 10.0386 11.3804 129.3705 24.3217 30.4693 60.0239 -74.1308 33.9415 12.3888 11.6309 37.0622 -11303.8176 -5267.2181 -809.7757 144.2139 -113.0345 -12.5654 62.8998 95.3049 23.9494 -3013.4900 -2048.5072 -1137.8445 73.4111 -134.0804 37.3507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2100031999998 AuxInfo=1/0/N:24,22,20,16,18,19,13,21,17,11,23,14,12,10,15,6,7,8,9,25,1,2,3,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:58FOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s3s7;s8s9;s6;s7;s11;s12;s1s14;s13;s15;s16;s17;s19;s18;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s2;s3;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2179417 0.1002103 0.0773294 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= 304 304 304 304 304 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 18872 LenP2D= 56037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.55D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 301 301 301 301 301 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1180.46707630510 -1180.56165211654 -0.094575811439 -1180.95971193038 -0.398059813844 -1179.61372844216 1.345983488221 -1180.95013753330 -1.336409091145 -1181.10089836031 -0.150760827002 -1181.10099006932 -0.000091709020 -1181.10152466738 -0.000534598054 -1181.10156833127 -0.000043663886 -1181.10175548258 -0.000187151315 -1181.10175938194 -0.000003899363 -1181.10175794454 0.000001437408 -1181.10175998053 -0.000002035996 -1181.10176004789 -0.000000067364 -1181.10176005113 -0.000000003235 -1181.10176005136 -0.000000000226 -1181.10176005144 -0.000000000081 -1181.10176005 17 1.176886803135e+03 -7.307900746835e+03 2.676476813111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 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. 6.87051168e-01 8.24675806e-01 3.10386631e-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 57 58 9 8 8 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 0.004288396 0.007713213 0.070368628 -0.011743404 -0.014557210 -0.030756818 -0.020261056 0.007936990 -0.029319522 -0.007205483 0.032203707 0.000881454 0.009290097 -0.034842835 0.027431935 0.007653955 -0.003281337 -0.012980078 -0.008651396 0.003107675 0.005031449 0.011276604 0.003887141 0.027693487 0.010063363 -0.000635103 0.004089787 0.002656923 -0.006804677 0.018041091 -0.004359894 -0.012133152 -0.009903428 0.004833072 -0.000279789 0.000047602 -0.006230180 0.011768653 0.010056569 -0.006805056 -0.000662842 -0.001654480 0.001608028 -0.010455579 -0.052341279 0.004726416 -0.002346154 -0.000997719 -0.003602300 -0.005809585 -0.008109519 -0.003879053 -0.003540334 -0.003845668 0.000641706 0.005338640 0.000582396 0.003803521 0.005726159 0.005714190 0.004406670 -0.004789884 0.003225054 -0.003880955 -0.000671912 -0.003366463 -0.003521167 0.004237173 -0.002166155 0.002364532 -0.005995778 0.001090532 -0.004502885 0.001683794 -0.035770346 0.002144953 0.000650133 0.006396135 0.002856063 0.002746750 -0.004153510 0.006401465 -0.005774654 0.009050258 -0.005424222 -0.004129803 0.010840891 0.004851025 0.001821660 0.006665065 0.002410216 0.005087334 -0.003307922 0.001824767 0.003556561 -0.005100616 -0.010152188 -0.001464566 0.003085509 -0.000868678 0.000079847 0.008710152 0.010486519 0.007900988 -0.005851306 0.002825160 0.016092519 0.001218071 0.001905254 -0.002982847 0.010017953 -0.001651366 0.000133812 -0.007950570 -0.008193646 0.006024714 -0.006136021 0.000273977 0.002883040 -0.009394722 -0.007408657 0.001107810 0.002221070 -0.001893349 0.000938341 -0.007626414 0.001519256 -0.008358428 -0.003758233 -0.000301025 0.000374429 0.006423897 0.001765636 -0.000469762 0.006953867 0.007764688 0.002255801 -0.002225859 -0.001205270 -0.001070260 -0.008201283 -0.007993308 -0.002120291 0.001974738 0.004300782 -0.004447882 0.001642599 0.000717780 0.002338490 -0.006326905 0.007488053 0.002805218 -0.001448422 0.001135322 0.001909685 0.007541031 -0.002081654 0.005234062 -0.000117606 0.007448025 0.002823664 -0.002453760 -0.006899616 -0.002125003 0.001709259 -0.000843348 -0.001169186 -0.007189398 0.002987381 -0.007492436 0.001205106 0.000839552 -0.001956715 0.012544249 0.070368628 0.010876070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.13850432251 -1181.13851079257 -0.000006470052 -1181.13851073239 0.000000060175 -1181.13851081777 -0.000000085384 -1181.13851082258 -0.000000004809 -1181.13851082427 -0.000000001691 -1181.13851082432 -0.000000000045 -1181.13851082441 -0.000000000088 -1181.13851082 8 1.175165104947e+03 -7.276123920958e+03 2.661696276808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.237696 -18.806368 -18.779951 -18.762844 -18.735345 -10.032603 -9.980005 -9.961978 -9.937600 -9.908479 -9.907938 -9.906585 -9.904728 -9.903071 -9.901008 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15.956860 15.957923 15.958413 15.955570 15.958744 15.957657 15.956547 15.957739 3.658823 2.508728 2.480763 2.859148 2.528912 1.501814 1.510478 1.403937 1.449631 1.479085 1.462004 1.503716 1.502229 1.571080 1.537772 1.576360 1.536959 1.642848 1.462075 1.560750 1.247716 1.612687 1.217751 1.557626 1.162947 1.414554 1.301272 1.485102 1.444442 1.228053 1.139722 1.300224 1.247419 2.036623 1.333148 1.335050 1.161380 1.351054 1.163748 1.518945 1.344587 1.265988 1.382900 1.418985 1.403646 1.571955 1.451237 1.541846 1.569778 1.392679 1.564247 1.609441 1.400174 1.356440 1.481036 1.428075 2.307936 1.145309 1.413679 1.413114 1.336870 1.876143 1.583265 1.254410 2.101337 1.767453 2.008369 1.989479 2.375129 1.643141 1.651302 1.748518 2.242030 1.472442 1.407518 1.613348 2.301529 1.549616 1.417039 1.315520 1.296444 1.055194 1.185204 1.090291 1.125150 1.359175 1.253160 1.215821 1.270701 1.136597 1.267632 1.328144 1.249089 1.335212 1.498581 1.588365 1.160895 1.232694 1.169318 1.432482 1.331311 1.362456 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2.960502 2.814377 3.053208 3.057912 2.941173 2.863191 3.043735 3.061088 2.948441 3.084576 2.961882 2.678468 2.967823 2.927979 2.967903 3.077595 2.801372 2.752144 2.580679 2.884381 2.919873 2.905419 2.735965 2.802353 2.647319 2.815239 2.745358 2.697742 2.621752 2.761280 2.768993 2.650028 2.872122 2.757374 2.831561 2.882895 2.802213 2.770710 2.803689 2.895227 2.811660 2.904980 2.976151 2.934903 2.873610 3.061471 2.802057 3.169567 4.734799 4.928352 5.049110 4.983945 6.199503 57.405526 57.408884 57.405726 57.412436 57.409287 57.408544 57.411853 57.408387 57.403678 57.411838 57.389565 57.399144 57.384106 57.379054 57.381935 57.374958 57.380147 57.377621 57.401895 57.393072 105.854316 105.849566 105.843334 105.845733 135.440256 1.175165104947D+03 PT24772.500S 2017-07-16T04:24:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13090 0.86142 1.01702 0.91743 1.41673 1.41872 1.11713 0.49875 0.49708 0.32001 1.13225 0.85954 0.93852 0.91193 1.15514 1.25948 1.05871 0.35913 0.44782 0.31536 1.13228 0.85950 0.94335 0.90492 1.31255 0.98879 1.16644 0.49871 0.20304 0.41500 1.13230 0.85942 0.95187 0.86942 1.25255 1.16005 1.06382 0.49768 0.36457 0.25401 1.13248 0.85920 0.97453 0.83737 1.02886 1.12998 1.24197 0.36807 0.29226 0.35983 1.17430 0.81399 0.72648 0.57643 0.85251 0.87686 0.90908 0.00685 0.02839 0.15748 1.17424 0.81392 0.72676 0.59895 0.88208 0.85313 0.93035 0.04564 0.02541 0.13432 1.17437 0.81399 0.73962 0.59104 0.94447 0.90036 0.73096 0.22666 0.05935 -0.02415 1.17441 0.81400 0.74338 0.56862 0.88830 0.83400 0.84226 0.08198 0.09714 0.09650 1.17426 0.81406 0.72724 0.60830 0.87655 0.89002 0.92320 0.09048 0.14442 0.31716 1.17420 0.81408 0.72394 0.66865 0.90389 0.87366 0.92528 0.15108 0.10000 0.17547 1.17440 0.81398 0.75698 0.44331 0.91087 0.76393 0.93509 0.03726 0.23661 0.14323 1.17444 0.81400 0.75712 0.45758 0.85064 0.82246 0.92249 0.10840 0.16224 0.10928 1.17438 0.81403 0.75362 0.50349 0.90155 0.78536 0.93222 0.03942 0.24366 0.15964 1.17441 0.81395 0.75624 0.55920 0.95434 0.94939 0.65011 0.10750 0.09600 -0.00402 1.17442 0.81406 0.75535 0.47215 0.85017 0.82213 0.92815 0.11333 0.14604 0.13851 1.17426 0.81416 0.72765 0.61368 0.90227 0.85688 0.92296 0.17920 0.03951 0.20948 1.17423 0.81420 0.72526 0.64207 0.85970 0.90089 0.93341 0.07863 0.15111 0.20336 1.17424 0.81419 0.72387 0.61092 0.89718 0.86108 0.92243 0.13557 0.04187 0.19216 1.17427 0.81422 0.72626 0.59823 0.89565 0.86808 0.90946 0.15030 0.03850 0.17298 1.17428 0.81427 0.72660 0.61232 0.88462 0.87448 0.91025 0.12044 0.10522 0.16846 1.17426 0.81426 0.72629 0.58910 0.89843 0.86406 0.91285 0.15981 0.04189 0.18458 1.17420 0.81418 0.72868 0.63551 0.94008 0.92411 0.84123 0.18326 0.14647 0.09751 1.17422 0.81433 0.72675 0.66937 0.91712 0.88814 0.91762 0.21778 0.15529 0.22112 1.17462 0.81397 0.81338 0.20626 0.71800 0.80111 0.93322 0.17201 0.06090 0.11932 0.52023 0.25018 0.51328 0.21268 0.52624 0.22494 0.52774 0.23884 0.51776 0.27032 0.51576 0.25940 0.51406 0.25380 0.51542 0.27011 0.51952 0.20005 0.49916 0.15966 0.50127 0.16421 0.52317 0.25573 0.51869 0.24326 0.52274 0.28184 0.52152 0.23468 0.51660 0.25962 0.51639 0.28816 0.51626 0.27851 0.51692 0.24845 0.51710 0.27092 0.51906 0.27018 0.51886 0.29204 0.51867 0.29183 0.51596 0.25625 0.51786 0.27272 0.51900 0.27894 0.51916 0.27869 0.51100 0.22852 0.51194 0.24565 0.51571 0.27328 0.51567 0.27294 0.51616 0.26589 0.47892 0.14796 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13099 0.86139 1.01989 0.93187 1.40559 1.41173 1.09304 0.50759 0.51222 0.37024 1.13233 0.85949 0.94118 0.91962 1.17835 1.21608 1.04753 0.44411 0.42132 0.30774 1.13237 0.85946 0.94354 0.92819 1.28517 1.05717 1.08773 0.48871 0.29057 0.39793 1.13239 0.85935 0.95418 0.89701 1.24393 1.17045 1.02389 0.49845 0.40687 0.24064 1.13254 0.85916 0.97682 0.85262 1.03890 1.08458 1.25245 0.38204 0.26444 0.40016 1.17439 0.81400 0.72632 0.58295 0.84396 0.86582 0.89125 0.01023 0.04547 0.14366 1.17430 0.81396 0.72320 0.63821 0.87482 0.84056 0.92015 0.06270 0.01923 0.12614 1.17448 0.81399 0.73911 0.58414 0.88593 0.87927 0.76732 0.13514 0.08157 0.06974 1.17454 0.81399 0.74388 0.60540 0.89465 0.88240 0.73435 0.11488 0.17265 0.03844 1.17429 0.81413 0.72569 0.63343 0.87886 0.89120 0.89919 0.15785 0.18277 0.17979 1.17427 0.81414 0.72378 0.67608 0.90554 0.87376 0.89460 0.18084 0.11175 0.15438 1.17445 0.81402 0.75556 0.47907 0.89829 0.75513 0.93048 0.03015 0.23982 0.14450 1.17446 0.81404 0.75482 0.48130 0.87627 0.82472 0.87714 0.06544 0.17686 0.14529 1.17442 0.81407 0.75348 0.50708 0.89737 0.78626 0.91749 0.03169 0.25505 0.15482 1.17458 0.81390 0.75572 0.60518 0.93368 0.94291 0.61117 0.09744 0.10585 0.00957 1.17447 0.81408 0.75628 0.48953 0.87430 0.82303 0.87840 0.06832 0.13515 0.15583 1.17430 0.81419 0.72695 0.62634 0.89686 0.84982 0.91648 0.17466 0.03555 0.20716 1.17427 0.81422 0.72336 0.65995 0.85480 0.88799 0.92789 0.08893 0.14193 0.21351 1.17428 0.81423 0.72313 0.62230 0.88489 0.85131 0.92473 0.12839 0.04053 0.19998 1.17432 0.81424 0.72454 0.61451 0.88197 0.85893 0.90913 0.14533 0.03526 0.17801 1.17432 0.81428 0.72478 0.62856 0.88138 0.87246 0.89462 0.13955 0.09518 0.15817 1.17431 0.81428 0.72448 0.60796 0.88373 0.85194 0.91410 0.14937 0.04386 0.19362 1.17422 0.81417 0.72528 0.66351 0.94187 0.91912 0.83321 0.20492 0.14668 0.07604 1.17426 0.81436 0.72501 0.68452 0.90439 0.88012 0.91454 0.20832 0.16046 0.22825 1.17475 0.81395 0.81529 0.24492 0.70164 0.80090 0.89905 0.17973 0.06175 0.10645 0.51608 0.25598 0.51259 0.23446 0.51930 0.20706 0.51864 0.23778 0.50942 0.27899 0.51066 0.23900 0.51143 0.27021 0.51038 0.29045 0.51256 0.20299 0.47160 0.18128 0.48696 0.16475 0.51547 0.26096 0.51263 0.25706 0.51429 0.28433 0.51500 0.25978 0.51160 0.26409 0.51038 0.29233 0.51115 0.28695 0.51235 0.25531 0.51162 0.27378 0.51318 0.28284 0.51342 0.30490 0.51321 0.29988 0.51191 0.26527 0.51386 0.28244 0.51385 0.28918 0.51394 0.28882 0.50350 0.18555 0.50530 0.24957 0.51090 0.27981 0.51093 0.28017 0.51124 0.27162 0.47421 0.15660 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 57 58 F O O 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 -0.244548 -0.467752 -0.470836 -0.427155 -0.243708 -0.098053 -0.193269 -0.130693 -0.175175 -0.537216 -0.509140 -0.221465 -0.190341 -0.291732 -0.049987 -0.169379 -0.422299 -0.486855 -0.363769 -0.336242 -0.383295 -0.357658 -0.499015 -0.694232 0.201562 0.227946 0.252949 0.273636 0.243576 0.211591 0.250334 0.218355 0.199169 0.284452 0.347120 0.348288 0.223568 0.230310 0.201382 0.225221 0.224316 0.197288 0.201897 0.232337 0.214606 0.203973 0.181686 0.186906 0.222818 0.203700 0.196972 0.197239 0.310951 0.245130 0.209292 0.208896 0.217150 0.369193 0.00000 -7.35531506e-01 1.09794634e+00 -2.46562614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8695 2.7907 -0.6267 3.4170 -154.3993 -145.7589 -151.8182 9.0859 5.5290 4.1534 -3.7405 4.8999 -1.1594 9.0859 5.5290 4.1534 -51.5016 157.5703 28.0265 -8.7872 37.8062 -61.7652 28.6174 15.5367 -7.1020 39.0285 -11701.8318 -4814.7533 -1051.2886 -304.8766 89.6407 -313.7734 54.1165 250.7336 88.3490 -3079.7574 -2203.8509 -1122.5264 103.5208 -53.9990 -73.2564 0 -1181.1385108 3.878E-9 4.177E-6 -2.7809491,3.6429627,-0.8620136,6.755137,4.1107037,3.0879816 C01 [X(C20H33F1O4)] -0.7355315 1.0979463 -0.2465626 @ 0.000001749 0.000002200 -0.000001969 0.000007825 0.000003060 -0.000005247 -0.000000886 -0.000010704 -0.000001945 0.000004782 -0.000003754 -0.000005438 -0.000001381 -0.000007616 0.000002277 -0.000000477 -0.000000671 -0.000012920 -0.000009713 -0.000014232 0.000001290 -0.000004848 -0.000008136 0.000002542 0.000004313 0.000011099 -0.000015082 0.000003741 0.000002738 0.000015623 -0.000005257 0.000000710 0.000001582 0.000010977 0.000004705 0.000003490 -0.000004042 -0.000004125 0.000006933 -0.000003653 0.000000278 -0.000004329 0.000001667 -0.000004809 0.000004594 0.000001027 0.000000440 -0.000003941 0.000001438 -0.000000019 0.000002867 0.000006195 -0.000002073 0.000000602 -0.000001646 0.000007883 0.000001037 0.000001121 -0.000000983 0.000003742 -0.000006381 -0.000001255 0.000001836 -0.000003382 0.000003548 0.000004344 0.000005716 -0.000007902 -0.000008695 -0.000003151 -0.000000548 0.000001856 -0.000002349 0.000006206 0.000002848 0.000000396 0.000000477 0.000004903 0.000003710 0.000002656 -0.000001715 0.000000152 0.000000877 0.000000642 0.000000874 -0.000001343 0.000003380 0.000001326 0.000001151 -0.000006325 0.000004285 -0.000000363 -0.000009132 0.000001110 -0.000000879 -0.000002294 0.000001423 0.000000543 -0.000000938 -0.000001523 0.000001817 -0.000001359 -0.000002577 0.000000420 -0.000008443 0.000005853 0.000005546 -0.000000434 0.000000817 -0.000001860 0.000000104 0.000001115 0.000000101 -0.000000649 -0.000000931 0.000004752 -0.000002689 -0.000001721 -0.000000635 -0.000000084 -0.000001404 0.000003269 0.000002136 -0.000000790 0.000001798 0.000000182 -0.000002684 -0.000003807 0.000000760 -0.000002399 -0.000001677 0.000002147 0.000001069 0.000000495 0.000002329 0.000000324 0.000002487 0.000001096 -0.000000466 0.000001514 0.000001165 -0.000002630 0.000003063 0.000003149 -0.000000457 -0.000002983 -0.000000361 0.000001535 -0.000002850 -0.000002401 -0.000000830 0.000000848 0.000001447 0.000000353 0.000002109 0.000003330 -0.000001984 -0.000001348 -0.000001119 -0.000001840 0.000001373 -0.000000072 -0.000002569 0.000003584 0.000004555 -0.000001557 0.000001045 0.000003773 -0.000001798 0.000001357 0.000004953 0.000000430 0.000000425 0.000000066 323.2100031999998 AuxInfo=1/0/N:24,22,20,16,18,19,13,21,17,11,23,14,12,10,15,6,7,8,9,25,1,2,3,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:58FOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s3s7;s8s9;s6;s7;s11;s12;s1s14;s13;s15;s16;s17;s19;s18;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s2;s3;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000131761 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H33FO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.2100031999998 0 1 AuxInfo=1/0/N:24,22,20,16,18,19,13,21,17,11,23,14,12,10,15,6,7,8,9,25,1,2,3,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:58FOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s3s7;s8s9;s6;s7;s11;s12;s1s14;s13;s15;s16;s17;s19;s18;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s2;s3;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11365.inp" -scrdir="/scratch/" chk=000131761-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 000131761 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 19 16 16 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 18.9984033 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000403 0.000087 0.093221 0.022688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.772925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2258.1240455085 316 732 316 97 97 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 58 58 58 1.00e+00 60 F C20H33FO4 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 0 0 323.2100031999998 AuxInfo=1/0/N:24,22,20,16,18,19,13,21,17,11,23,14,12,10,15,6,7,8,9,25,1,2,3,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:58FOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s3s7;s8s9;s6;s7;s11;s12;s1s14;s13;s15;s16;s17;s19;s18;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s2;s3;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2179417 0.1002103 0.0773294 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= 23436 NPrTT= 117027 LenC2= 18872 LenP2D= 56037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.55D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 304 304 304 304 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1180.55521026421 -1180.62519526266 -0.069984998450 -1180.98346547203 -0.358270209372 -1179.44367643370 1.539789038331 -1180.96253085058 -1.518854416878 -1181.13734753875 -0.174816688178 -1181.13766518828 -0.000317649523 -1181.13846783495 -0.000802646673 -1181.13853654577 -0.000068710818 -1181.13853902268 -0.000002476913 -1181.13854176452 -0.000002741836 -1181.13854145379 0.000000310729 -1181.13854423398 -0.000002780193 -1181.13854446602 -0.000000232038 -1181.13854447808 -0.000000012061 -1181.13854447838 -0.000000000296 -1181.13854447846 -0.000000000081 -1181.13854447849 -0.000000000036 -1181.13854448 18 1.175164829289e+03 -7.276123308727e+03 2.661695889451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322558 IEndB= 322558 NGot= 939524096 MDV= 939318351 LenX= 939318351 LenY= 939218054 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523196 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= 660000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 2.89D+02 6.79D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.07D+02 3.92D+00. 174 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.86D-01 5.03D-02. 173 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 8.20D-05 9.94D-04. 86 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 6.84D-09 7.71D-06. 4 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.41D-13 4.63D-08. 1 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.66D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 786 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.463 -8.966 235.009 4.894 -6.545 191.518 395.390 -17.628 354.735 14.445 -0.167 353.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9451.100S 2017-07-16T05:04:41.000+02:00 -24.23772 -18.80635 -18.77996 -18.76284 -18.73537 -10.03260 -9.98001 -9.96198 -9.93761 -9.90848 -9.90795 -9.90660 -9.90472 -9.90307 -9.90100 -9.90036 -9.89411 -9.88848 -9.88808 -9.88720 -9.88720 -9.88681 -9.88673 -9.88585 -9.87795 -1.05477 -1.01095 -0.94338 -0.93049 -0.90454 -0.76714 -0.73924 -0.73181 -0.71452 -0.70463 -0.68882 -0.66994 -0.65256 -0.63086 -0.62383 -0.59118 -0.57708 -0.55530 -0.53922 -0.52278 -0.51323 -0.50815 -0.50187 -0.49747 -0.48204 -0.46981 -0.44529 -0.43780 -0.43240 -0.42761 -0.42195 -0.42037 -0.41305 -0.40762 -0.40496 -0.39452 -0.38433 -0.37913 -0.37887 -0.37014 -0.36623 -0.36060 -0.35403 -0.35024 -0.34875 -0.34149 -0.33393 -0.33105 -0.32588 -0.31822 -0.31415 -0.31106 -0.30626 -0.30399 -0.30114 -0.29831 -0.29339 -0.28895 -0.28654 -0.28545 -0.28383 -0.27698 -0.27503 -0.27350 -0.27074 -0.26832 -0.26340 -0.23427 -0.22847 -0.21972 -0.20346 -0.19638 -0.04703 -0.02767 -0.00643 0.02441 0.03593 0.03934 0.06904 0.07350 0.08320 0.08714 0.09360 0.10134 0.10356 0.10982 0.11155 0.11483 0.11750 0.11950 0.12486 0.12848 0.13046 0.13770 0.14024 0.14301 0.14524 0.14776 0.15380 0.15620 0.15841 0.15981 0.16465 0.16614 0.16953 0.17112 0.17693 0.18078 0.18142 0.18307 0.18589 0.19061 0.19105 0.19591 0.20009 0.20526 0.20787 0.21430 0.21755 0.22149 0.22604 0.22907 0.23423 0.23605 0.23908 0.24685 0.25006 0.25497 0.26711 0.27091 0.27595 0.27952 0.28153 0.29032 0.29755 0.30519 0.30685 0.31040 0.31591 0.32367 0.32886 0.33486 0.33565 0.34120 0.34677 0.34976 0.35274 0.35844 0.36911 0.37145 0.37657 0.38235 0.38415 0.39078 0.39360 0.40344 0.40573 0.40927 0.41280 0.41621 0.42047 0.42970 0.43693 0.44046 0.44427 0.45387 0.45808 0.46821 0.47101 0.47289 0.48794 0.49189 0.49702 0.49825 0.50445 0.51048 0.51572 0.52625 0.53249 0.54107 0.54721 0.56486 0.56708 0.58214 0.60006 0.61330 0.61959 0.62988 0.63540 0.64418 0.65178 0.66402 0.68028 0.69373 0.70849 0.71992 0.72386 0.74033 0.75793 0.76756 0.81895 0.82204 0.83378 0.84353 0.85222 0.86076 0.87010 0.88075 0.88737 0.89507 0.90467 0.91499 0.92555 0.93290 0.93659 0.94545 0.95991 0.96835 0.97841 0.99042 0.99631 1.00183 1.01250 1.01405 1.01854 1.03127 1.04518 1.06303 1.06475 1.07723 1.08307 1.08554 1.09772 1.11218 1.12194 1.12736 1.13548 1.14334 1.15018 1.15639 1.17484 1.17845 1.18704 1.20400 1.21072 1.21287 1.23197 1.25156 1.26684 1.29947 1.31915 1.33968 1.35097 1.35930 1.36380 1.37997 1.41635 1.42517 1.46029 1.47961 1.54414 1.60027 1.70757 1.72542 1.75595 1.93521 22.37822 22.39533 22.45024 22.48637 22.51129 22.55944 22.56304 22.58131 22.60241 22.62746 22.64022 22.65066 22.66567 22.66933 22.68176 22.68696 22.69058 22.70526 22.74869 22.75560 41.45976 41.49156 41.54115 41.54889 52.99047 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 57 58 F O O 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 -0.244488 -0.467689 -0.470875 -0.427202 -0.243756 -0.098063 -0.192948 -0.130670 -0.175063 -0.537289 -0.509300 -0.221913 -0.190000 -0.291555 -0.050239 -0.170015 -0.422122 -0.486593 -0.363843 -0.336243 -0.383424 -0.357745 -0.499067 -0.694201 0.201697 0.227919 0.252882 0.273576 0.243541 0.211612 0.250349 0.218426 0.199122 0.284591 0.347122 0.348287 0.223549 0.230348 0.201409 0.225470 0.224259 0.197264 0.201867 0.232330 0.214649 0.203959 0.181710 0.186913 0.222836 0.203720 0.196999 0.197271 0.310992 0.245128 0.209292 0.208896 0.217141 0.369177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O O O O C C C C C C C C C C C C C C C C C C C C -0.244488 -0.120567 -0.122588 -0.058025 -0.243756 0.129857 0.059934 0.142906 0.068479 -0.075328 -0.091752 0.062678 0.033549 -0.061207 0.151170 0.055454 -0.000599 -0.052396 0.054765 0.032380 0.043132 0.036525 0.057052 -0.058872 0.201697 0.00000 5.93638342e-01 -1.18680252e+00 -2.17155198e-01 2.64462927e+02 -8.96629271e+00 2.35009080e+02 4.89393621e+00 -6.54515010e+00 1.91518145e+02 -7.8256 -0.0008 -0.0007 -0.0004 3.3652 4.7136 9.5489 14.4195 20.4208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6414 13.8051 20.3689 29.8565 30.9469 39.1515 49.0096 50.5127 54.4822 64.9664 73.4545 101.7198 109.3429 114.2183 126.8914 138.6394 156.0782 166.0969 192.1765 206.1275 218.0423 222.9963 224.2678 242.0777 258.3311 292.0554 297.1066 322.5737 330.3759 339.7949 351.1480 367.7766 389.1493 406.3537 418.5609 431.4246 458.6767 475.5708 506.3028 512.3542 557.6750 579.1373 588.9846 641.0460 648.3755 651.2427 703.9215 727.5452 747.5024 749.1931 754.8364 777.1527 801.4239 816.8553 823.1427 832.0515 834.0529 862.3195 870.9338 888.1773 891.4870 910.1972 929.0084 940.4570 950.2866 970.3546 973.6813 981.2159 986.0801 1000.1346 1011.7346 1018.2999 1024.6149 1027.9123 1033.6874 1054.4069 1069.6262 1078.0592 1080.3277 1085.7686 1098.8838 1101.6768 1112.8239 1126.4416 1140.5314 1147.6885 1165.0888 1176.7410 1185.1938 1201.6537 1204.6633 1210.6560 1215.2357 1229.5677 1230.8130 1252.0940 1256.6939 1257.1238 1260.2915 1276.3534 1279.6332 1283.8304 1289.0910 1290.0484 1293.4791 1298.6937 1302.6160 1304.6312 1312.1052 1318.9740 1326.3870 1328.8672 1332.4845 1343.8247 1350.0932 1355.5099 1364.4642 1371.5875 1376.5611 1390.6724 1418.9454 1442.8264 1443.9141 1449.3918 1453.6359 1455.6663 1465.7903 1470.3085 1470.3719 1476.5974 1480.1178 1488.2147 1665.4420 1686.1783 1688.4303 2951.6421 2952.1496 2957.7392 2966.0344 2968.8533 2969.4707 2972.5027 2978.5739 2984.0354 2985.0281 2993.0396 2994.1008 2998.2502 3012.6322 3018.1591 3018.9772 3028.2371 3035.1537 3037.2013 3050.8414 3052.0332 3059.2746 3064.0880 3066.2433 3069.0979 3071.9729 3076.6945 3079.5831 3089.8752 3098.4389 3396.8461 3501.4984 3556.6200 4.7279 5.6990 4.5841 6.1887 7.5310 6.0291 2.7604 3.3964 2.8059 4.6409 2.9568 3.6649 4.2386 3.3548 2.1959 2.3090 3.9081 3.1923 4.5196 2.7353 3.6101 2.5090 1.2098 3.4478 2.4569 4.3603 4.1439 1.4490 1.8876 3.1733 2.6221 3.2801 2.8715 2.9306 2.6030 3.1734 2.8076 3.1703 1.9680 2.4606 3.1264 3.5810 3.4161 1.1320 1.3643 3.8346 3.2353 1.0733 2.0448 1.2833 3.4584 2.5694 2.2349 3.0137 2.4917 1.4182 2.4998 2.1726 2.5235 2.6355 1.9504 2.4624 2.5635 1.7601 1.5700 1.9671 1.2815 2.1429 1.1512 2.2275 1.7949 2.4581 2.0357 3.2705 2.7001 2.0507 1.9261 2.3779 2.2326 1.8676 2.2686 1.8068 2.3652 2.6862 1.5329 1.6312 1.3907 1.2130 1.3166 1.4467 1.2684 1.3310 1.4939 1.3042 1.4093 1.6028 1.2466 1.2406 1.3543 1.2983 1.3398 1.1717 1.2370 1.1761 1.2862 1.3267 1.4175 1.3954 1.3231 1.3411 1.3260 1.4398 1.4601 1.3870 1.4334 1.5827 1.4869 1.5303 1.6105 1.2194 1.1581 1.0950 1.1023 1.0810 1.0958 1.0856 1.0691 1.0890 1.0776 1.0432 1.0706 1.0897 7.7339 6.5879 6.9177 1.0594 1.0683 1.0782 1.0680 1.0587 1.0629 1.0371 1.0642 1.0756 1.0628 1.0966 1.0641 1.0637 1.0849 1.0866 1.0991 1.1014 1.0944 1.0959 1.0985 1.1036 1.0935 1.0979 1.1013 1.1008 1.0992 1.0896 1.0898 1.0928 1.0866 1.0661 1.0637 1.0659 0.0001 0.0006 0.0011 0.0033 0.0042 0.0054 0.0039 0.0051 0.0049 0.0115 0.0094 0.0223 0.0299 0.0258 0.0208 0.0261 0.0561 0.0519 0.0983 0.0685 0.1011 0.0735 0.0359 0.1190 0.0966 0.2191 0.2155 0.0888 0.1214 0.2159 0.1905 0.2614 0.2562 0.2851 0.2687 0.3480 0.3480 0.4225 0.2972 0.3806 0.5729 0.7076 0.6982 0.2741 0.3379 0.9582 0.9445 0.3347 0.6732 0.4244 1.1610 0.9143 0.8457 1.1848 0.9947 0.5785 1.0246 0.9519 1.1278 1.2250 0.9133 1.2020 1.3035 0.9172 0.8353 1.0913 0.7158 1.2156 0.6595 1.3128 1.0825 1.5018 1.2592 2.0360 1.6998 1.3433 1.2983 1.6283 1.5352 1.2972 1.6140 1.2921 1.7258 2.0082 1.1749 1.2659 1.1122 0.9896 1.0897 1.2308 1.0845 1.1494 1.2999 1.1617 1.2579 1.4805 1.1599 1.1551 1.2674 1.2461 1.2926 1.1378 1.2112 1.1532 1.2679 1.3184 1.4171 1.3994 1.3421 1.3746 1.3745 1.4980 1.5274 1.4758 1.5394 1.7134 1.6310 1.6962 1.7981 1.3895 1.3738 1.3431 1.3540 1.3380 1.3642 1.3554 1.3533 1.3871 1.3726 1.3401 1.3819 1.4219 12.6389 11.0357 11.6193 5.4379 5.4855 5.5573 5.5357 5.4977 5.5219 5.3992 5.5629 5.6431 5.5794 5.7877 5.6202 5.6338 5.8016 5.8316 5.9023 5.9507 5.9402 5.9564 6.0243 6.0568 6.0296 6.0731 6.1007 6.1090 6.1119 6.0767 6.0894 6.1471 6.1464 7.2475 7.6839 7.9442 0.3213 0.0279 0.3377 0.1992 1.0643 0.5517 0.9674 0.8016 0.7977 1.3973 1.6791 1.9584 0.6808 1.1806 0.1854 0.4526 0.8401 0.0536 4.8710 1.4334 2.3339 1.3148 0.2284 0.6491 2.9313 0.5526 6.8270 81.7365 14.0760 3.3830 10.4198 48.8428 0.9466 13.5403 5.5459 19.2757 2.1825 10.6719 32.0778 3.0830 6.2684 1.9942 8.1255 83.8815 154.6761 12.2920 6.6153 9.3210 6.2393 1.3633 7.9818 9.6590 3.4576 28.6956 7.6275 3.0714 9.4695 3.4780 3.6106 12.2065 4.3243 5.6398 55.2606 3.3149 13.2996 21.9847 35.2607 16.4989 40.0315 23.6520 13.1202 25.2446 7.9708 0.5287 175.7462 24.5949 22.3420 0.1180 17.0877 31.6154 24.3731 10.3105 10.8238 16.3744 7.2008 8.4948 8.9018 4.4881 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