Gaussian 09 GINC-KIMIK2029 CBGUSER 000078848 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,9,10,11,12,15,16,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:60OOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s5;s2s6;s7;s7;s8;s8;s3;s4;s13;s14;s13;s13;s14;s14;s15;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2000.inp" -scrdir="/scratch/" chk=000078848.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 000078848 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 7 4 8 13 14 6 7 23 24 8 25 26 9 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 15 17 18 16 19 20 21 39 40 22 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.4557 1.4292 1.4558 1.4291 1.4203 1.4203 1.5396 1.5442 1.0972 1.0967 1.5442 1.0958 1.094 1.5304 1.5328 1.5327 1.5304 1.0954 1.0959 1.0954 1.0948 1.0968 1.0947 1.0962 1.0956 1.0956 1.0952 1.0954 1.0958 1.5415 1.5294 1.5319 1.5415 1.5294 1.532 1.5244 1.0977 1.0968 1.5244 1.0978 1.097 1.0954 1.0964 1.0947 1.0956 1.0956 1.0962 1.0951 1.0964 1.0948 1.0955 1.0956 1.0961 1.0914 1.0948 1.0944 1.0942 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A109 A110 A111 A112 3 4 1 2 6 6 6 7 7 23 5 5 5 8 8 25 1 1 1 5 5 9 2 2 2 6 6 11 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 3 3 3 15 15 17 4 4 4 16 16 19 13 13 13 21 21 39 14 14 14 22 22 41 13 13 13 43 43 44 13 13 13 46 46 47 14 14 14 49 49 50 14 14 14 52 52 53 15 15 15 55 55 56 16 16 16 58 58 59 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 7 8 13 14 7 23 24 23 24 24 8 25 26 25 26 26 5 9 10 9 10 10 6 11 12 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 18 17 18 18 16 19 20 19 20 20 21 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 104.9977 104.9997 105.1931 105.1963 114.4269 109.1673 108.7071 108.3973 109.9501 105.8417 114.4244 109.8819 108.5583 108.2573 108.661 106.7826 108.3797 108.4827 107.8671 112.6055 109.5257 109.8516 108.383 107.8704 108.4959 109.5264 112.5944 109.8433 112.2235 110.9479 111.022 106.7592 107.3144 108.366 111.9843 110.2533 111.8446 105.2997 109.1703 108.0108 110.7644 112.7413 111.0544 106.5643 108.3117 107.1738 111.314 111.0306 112.3718 108.4192 106.2407 107.2213 109.3907 107.4002 107.9052 112.3703 109.9305 109.7137 109.3907 107.4058 107.9045 112.3734 109.9293 109.707 114.5148 109.3302 110.9227 108.2739 107.5946 105.8118 114.5077 109.1435 111.1079 108.1722 107.7006 105.8134 111.4105 110.6572 111.6445 105.833 108.7506 108.3261 112.5301 111.0625 110.8839 107.3327 106.5979 108.206 111.5038 110.6285 111.6515 105.7621 108.7934 108.2761 112.5237 111.0585 110.8943 107.3247 106.606 108.2061 112.1787 109.9846 111.0474 108.0662 108.0422 107.3496 111.4453 109.8454 111.6016 107.7669 108.6117 107.4107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 8 4 4 4 1 1 1 2 2 2 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 3 3 3 17 17 17 18 18 18 3 3 3 15 15 15 18 18 18 3 3 3 15 15 15 17 17 17 4 4 4 19 19 19 20 20 20 4 4 4 16 16 16 20 20 20 4 4 4 16 16 16 19 19 19 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 1 1 2 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 7 7 7 4 8 8 8 13 13 13 14 14 14 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 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 13 5 9 10 14 6 11 12 15 17 18 16 19 20 8 25 26 8 25 26 8 25 26 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 39 40 21 39 40 21 39 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 22 41 42 22 41 42 22 41 42 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 159.9963 61.4994 -61.0576 179.9989 160.0017 177.4456 58.9418 -60.0011 57.78 179.9972 -61.7904 57.7778 -179.9978 -61.7907 -176.7327 61.2539 -55.1883 61.6093 -60.4041 -176.8464 -53.4038 -175.4172 68.1405 57.0834 177.097 -60.359 179.1627 -60.8237 61.7202 -65.5739 54.4397 176.9837 56.6413 174.0899 -63.384 179.5378 -63.0136 59.5125 -64.8466 52.602 175.1281 66.5343 -52.8027 -173.3707 -53.4198 -172.7568 66.6752 -175.7805 64.8826 -55.6854 -49.9949 66.8949 -172.9074 67.7685 -175.3418 -55.1441 -168.0623 -51.1725 69.0252 52.7377 -66.5714 173.1358 -65.0318 175.6591 55.3663 170.8182 51.5091 -68.7837 -50.7941 -171.6833 68.2335 69.1659 -51.7233 -171.8065 -168.4864 70.6245 -49.4588 59.1962 -179.123 -62.8115 -59.9926 61.6883 177.9998 177.5113 -60.8079 55.5036 -55.0909 62.3624 -176.8985 65.2553 -177.2914 -56.5523 -172.1261 -54.6728 66.0663 66.1622 -173.4809 -53.1308 -53.066 67.291 -172.359 -177.1197 -56.7627 63.5873 59.2017 -179.3941 -63.0856 -59.9959 61.4082 177.7167 177.5153 -61.0806 55.2279 -54.5069 62.8985 -176.4409 65.8449 -176.7498 -56.0892 -171.5408 -54.1355 66.5251 66.1476 -173.5131 -53.1586 -53.0794 67.2599 -172.3856 -177.1316 -56.7923 63.5622 -52.2357 -172.5407 68.7782 -174.4928 65.2022 -53.4789 71.5693 -48.7357 -167.4168 -57.4301 -176.7912 64.1931 -179.3658 61.273 -57.7427 66.6914 -52.6697 -171.6854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 360 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 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 19323 LenP2D= 58458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.10D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00221 0.00238 0.00251 0.00300 0.00326 0.00340 0.00345 0.00357 0.00370 0.00377 0.00391 0.00426 0.00449 0.00509 0.01270 0.01365 0.01437 0.02066 0.02270 0.03122 0.03347 0.03349 0.03542 0.03954 0.03996 0.04016 0.04115 0.04719 0.04768 0.04778 0.04803 0.04957 0.05461 0.05471 0.05490 0.05527 0.05552 0.05559 0.05572 0.05599 0.05606 0.05608 0.05623 0.05629 0.05636 0.05644 0.05659 0.05686 0.05689 0.05712 0.05721 0.05732 0.05788 0.06001 0.06572 0.06856 0.07138 0.07434 0.08054 0.08546 0.08603 0.08692 0.08811 0.09181 0.12327 0.12424 0.12549 0.13053 0.14737 0.15108 0.15503 0.15712 0.15933 0.15978 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16034 0.16060 0.16140 0.16234 0.16277 0.16574 0.17011 0.17026 0.17373 0.17491 0.19052 0.22081 0.22165 0.22638 0.22741 0.23588 0.25250 0.27710 0.28291 0.28317 0.28379 0.28597 0.28818 0.29124 0.29241 0.29260 0.29340 0.29417 0.29663 0.29803 0.29984 0.30129 0.31739 0.33601 0.33798 0.33934 0.33940 0.33991 0.34027 0.34043 0.34054 0.34073 0.34083 0.34101 0.34107 0.34112 0.34134 0.34148 0.34159 0.34167 0.34175 0.34177 0.34187 0.34188 0.34195 0.34201 0.34215 0.34223 0.34231 0.34246 0.34253 0.34265 0.34270 0.34272 0.34308 0.34332 0.34362 0.34392 0.34472 0.34617 0.34810 0.35075 0.37509 0.40831 0.41680 0.43250 0.46330 0.48135 RFO step: Lambda=-9.46402176D-08. 1 2 3 0.00212052 0.00000256 0.00000000 0.00000076 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 A109 A110 A111 A112 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 2.93847 2.82352 2.93134 2.82927 2.82620 2.82757 2.91643 2.93534 2.09314 2.08737 2.94064 2.09383 2.09103 2.91510 2.92136 2.91668 2.91501 2.08338 2.08716 2.08944 2.08406 2.08566 2.08826 2.08711 2.08429 2.08950 2.08427 2.08978 2.08356 2.93535 2.92019 2.91592 2.93666 2.92022 2.91546 2.91510 2.09580 2.09011 2.91375 2.09568 2.09055 2.08435 2.08596 2.08815 2.08376 2.08931 2.08723 2.08349 2.08589 2.08816 2.08434 2.08952 2.08721 2.08716 2.08941 2.08969 2.08624 2.08913 2.08874 1.86019 1.86954 1.86326 1.86702 1.99199 1.93193 1.89958 1.87932 1.88066 1.87641 2.01142 1.93312 1.89545 1.86154 1.88660 1.87036 1.92554 1.92607 1.75836 1.93563 1.97172 1.93949 1.76863 1.90736 1.93378 1.92752 1.97348 1.94507 1.92862 1.92501 1.92547 1.89218 1.89769 1.89404 1.94222 1.92895 1.91079 1.89061 1.89510 1.89522 1.92556 1.92607 1.93016 1.89108 1.89574 1.89431 1.93951 1.92167 1.92192 1.89415 1.88879 1.89685 1.92542 1.75586 1.92317 1.97136 1.93938 1.94088 1.92402 1.75608 1.92775 1.97134 1.93504 1.94251 2.00899 1.88238 1.87214 1.92215 1.90789 1.86438 2.00426 1.88245 1.87432 1.92523 1.90435 1.86793 1.93927 1.93088 1.90999 1.89309 1.89398 1.89572 1.92927 1.92586 1.92433 1.89745 1.89190 1.89420 1.94080 1.92973 1.91088 1.89159 1.89536 1.89454 1.92452 1.92548 1.92966 1.89514 1.89499 1.89322 1.93642 1.92660 1.95573 1.88684 1.88251 1.87306 1.92157 1.92813 1.95826 1.88658 1.88949 1.87768 2.86006 1.07091 -1.07421 -3.12489 2.65817 3.14019 1.10548 -1.04435 1.07024 -3.12736 -1.07755 1.04957 3.13466 -1.09489 -2.91505 1.25320 -0.79623 1.24475 -0.87018 -2.91961 -0.81385 -2.92878 1.30497 1.00497 -3.13870 -0.94806 -3.12608 -0.98657 1.20408 -1.10678 1.03274 -3.05980 1.16328 -3.10002 -0.90703 -2.96658 -0.94670 1.24630 -0.96033 1.05955 -3.03063 1.14001 -0.95189 -3.04410 -0.99920 -3.09110 1.09988 3.07540 0.98349 -1.10871 -0.94535 1.15604 -3.04033 1.10847 -3.07333 -0.98651 -2.98615 -0.88477 1.20205 1.01659 -1.07267 3.11427 -0.91456 -3.00382 1.18313 -3.12350 1.07043 -1.02581 -0.94146 -3.04067 1.15120 1.03030 -1.06891 3.12297 -3.06935 1.11463 -0.97669 1.02415 -3.10560 -1.10304 -0.92553 1.22790 -3.05273 -3.12073 -0.96730 1.03526 -0.93880 1.16506 -3.03000 1.11328 -3.06605 -0.97793 -2.97551 -0.87166 1.21647 1.16393 -3.01981 -0.92760 -0.97567 1.12377 -3.06720 3.09546 -1.08828 1.00393 0.95434 3.10855 -1.16682 -0.99475 1.15946 -3.11592 3.09453 -1.03444 0.97337 -0.95906 1.14314 -3.05353 1.09149 -3.08949 -1.00297 -3.00181 -0.89961 1.18691 1.12071 -3.06921 -0.97504 -1.01732 1.07595 -3.11307 3.05593 -1.13399 0.96018 -0.90690 -2.99820 1.19841 -3.03907 1.15281 -0.93376 1.20087 -0.89043 -2.97700 -0.94824 -3.03067 1.15737 -3.07946 1.12129 -0.97385 1.15648 -0.92595 -3.02109 0.00003 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 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-0.00011 -0.00007 0.00001 -0.00003 -0.00007 -0.00011 0.00011 -0.00002 -0.00007 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00009 0.00001 -0.00004 0.00001 -0.00006 -0.00002 -0.00003 -0.00002 -0.00005 -0.00009 0.00002 0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00006 0.00001 -0.00002 -0.00005 -0.00007 0.00000 -0.00003 -0.00005 -0.00001 -0.00006 -0.00003 -0.00002 -0.00004 -0.00004 -0.00007 0.00001 -0.00004 -0.00004 -0.00003 -0.00016 -0.00037 -0.00016 -0.00023 0.00003 -0.00006 -0.00002 0.00008 -0.00003 0.00000 -0.00017 0.00016 -0.00007 0.00002 0.00000 0.00007 -0.00011 -0.00007 -0.00009 0.00009 0.00003 0.00013 0.00006 -0.00003 -0.00001 -0.00002 -0.00032 0.00031 -0.00013 -0.00001 0.00009 0.00000 0.00000 0.00004 -0.00008 -0.00001 0.00009 0.00007 -0.00004 -0.00003 -0.00014 0.00033 -0.00013 -0.00004 -0.00004 0.00003 -0.00031 0.00013 0.00037 -0.00012 -0.00005 -0.00003 0.00000 -0.00004 0.00007 -0.00005 0.00009 -0.00007 0.00000 -0.00001 -0.00007 0.00008 0.00005 -0.00006 -0.00010 0.00002 -0.00003 0.00005 0.00009 -0.00002 0.00013 -0.00013 0.00009 0.00007 -0.00011 -0.00007 -0.00006 -0.00006 0.00003 0.00008 -0.00003 0.00005 0.00018 -0.00002 -0.00003 0.00001 -0.00011 -0.00005 0.00011 -0.00004 -0.00008 -0.00003 0.00008 -0.00004 0.00009 0.00013 -0.00015 -0.00002 -0.00005 -0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00001 -0.00002 -0.00005 0.00013 -0.00001 0.00001 -0.00006 0.00030 -0.00037 -0.00036 -0.00043 0.00225 0.00053 0.00053 0.00018 0.00003 -0.00005 -0.00013 -0.00035 -0.00026 -0.00037 0.00041 0.00037 0.00024 0.00033 0.00029 0.00016 0.00038 0.00034 0.00021 -0.00115 -0.00125 -0.00099 -0.00115 -0.00125 -0.00099 -0.00113 -0.00123 -0.00097 -0.00134 -0.00136 -0.00121 -0.00122 -0.00124 -0.00109 -0.00113 -0.00115 -0.00100 -0.00108 -0.00099 -0.00110 -0.00096 -0.00087 -0.00097 -0.00116 -0.00107 -0.00118 -0.00055 -0.00052 -0.00050 -0.00072 -0.00069 -0.00067 -0.00047 -0.00044 -0.00043 -0.00035 -0.00041 -0.00058 -0.00039 -0.00045 -0.00061 -0.00018 -0.00025 -0.00041 0.00177 0.00204 0.00175 0.00164 0.00191 0.00162 0.00161 0.00188 0.00159 0.00068 0.00069 0.00066 0.00076 0.00077 0.00074 0.00082 0.00084 0.00080 0.00067 0.00070 0.00073 0.00063 0.00065 0.00068 0.00065 0.00067 0.00071 0.00055 0.00067 0.00058 0.00044 0.00057 0.00048 0.00050 0.00062 0.00053 -0.00016 -0.00008 -0.00018 -0.00020 -0.00011 -0.00021 -0.00022 -0.00013 -0.00023 -0.00129 -0.00127 -0.00140 -0.00125 -0.00124 -0.00137 -0.00117 -0.00116 -0.00129 -0.00032 -0.00021 -0.00023 -0.00032 -0.00020 -0.00022 -0.00041 -0.00029 -0.00032 0.00004 0.00013 0.00013 0.00004 0.00014 0.00013 -0.00001 0.00008 0.00008 -0.00023 -0.00017 -0.00014 -0.00021 -0.00015 -0.00012 -0.00010 -0.00004 -0.00001 2.93858 2.82357 2.93144 2.82940 2.82614 2.82759 2.91647 2.93524 2.09307 2.08738 2.94053 2.09376 2.09104 2.91507 2.92129 2.91657 2.91512 2.08336 2.08709 2.08944 2.08402 2.08562 2.08823 2.08708 2.08420 2.08951 2.08423 2.08978 2.08350 2.93532 2.92017 2.91590 2.93662 2.92014 2.91548 2.91511 2.09574 2.09007 2.91373 2.09565 2.09048 2.08435 2.08593 2.08809 2.08370 2.08930 2.08719 2.08344 2.08588 2.08810 2.08431 2.08950 2.08717 2.08712 2.08934 2.08970 2.08619 2.08908 2.08870 1.86003 1.86916 1.86311 1.86679 1.99203 1.93187 1.89956 1.87940 1.88063 1.87641 2.01125 1.93328 1.89538 1.86156 1.88659 1.87043 1.92543 1.92600 1.75827 1.93573 1.97175 1.93961 1.76869 1.90732 1.93376 1.92750 1.97316 1.94538 1.92850 1.92500 1.92556 1.89218 1.89770 1.89409 1.94213 1.92894 1.91088 1.89068 1.89506 1.89519 1.92541 1.92640 1.93003 1.89104 1.89570 1.89434 1.93919 1.92181 1.92229 1.89403 1.88874 1.89682 1.92542 1.75582 1.92323 1.97131 1.93947 1.94081 1.92403 1.75607 1.92767 1.97142 1.93509 1.94244 2.00889 1.88241 1.87210 1.92220 1.90798 1.86435 2.00439 1.88233 1.87441 1.92530 1.90424 1.86786 1.93921 1.93081 1.91002 1.89318 1.89395 1.89576 1.92946 1.92584 1.92430 1.89746 1.89179 1.89415 1.94091 1.92969 1.91080 1.89156 1.89543 1.89450 1.92460 1.92561 1.92951 1.89513 1.89494 1.89321 1.93643 1.92657 1.95575 1.88678 1.88256 1.87307 1.92155 1.92808 1.95839 1.88657 1.88950 1.87762 2.86036 1.07054 -1.07457 -3.12533 2.66042 3.14072 1.10601 -1.04416 1.07027 -3.12741 -1.07768 1.04922 3.13440 -1.09527 -2.91464 1.25357 -0.79599 1.24508 -0.86989 -2.91945 -0.81347 -2.92844 1.30518 1.00381 -3.13996 -0.94905 -3.12724 -0.98782 1.20309 -1.10791 1.03151 -3.06077 1.16194 -3.10138 -0.90824 -2.96780 -0.94794 1.24521 -0.96146 1.05841 -3.03164 1.13893 -0.95288 -3.04520 -1.00015 -3.09197 1.09890 3.07423 0.98242 -1.10989 -0.94589 1.15552 -3.04083 1.10775 -3.07402 -0.98719 -2.98662 -0.88521 1.20162 1.01624 -1.07308 3.11370 -0.91494 -3.00427 1.18251 -3.12368 1.07018 -1.02623 -0.93969 -3.03864 1.15295 1.03194 -1.06700 3.12458 -3.06774 1.11650 -0.97510 1.02483 -3.10491 -1.10238 -0.92477 1.22867 -3.05199 -3.11991 -0.96646 1.03606 -0.93812 1.16576 -3.02927 1.11390 -3.06540 -0.97724 -2.97486 -0.87098 1.21717 1.16448 -3.01914 -0.92702 -0.97523 1.12434 -3.06672 3.09595 -1.08766 1.00446 0.95418 3.10848 -1.16700 -0.99495 1.15935 -3.11613 3.09432 -1.03457 0.97314 -0.96035 1.14186 -3.05493 1.09024 -3.09073 -1.00434 -3.00299 -0.90077 1.18562 1.12039 -3.06941 -0.97526 -1.01763 1.07575 -3.11329 3.05552 -1.13428 0.95987 -0.90686 -2.99807 1.19854 -3.03903 1.15295 -0.93363 1.20087 -0.89034 -2.97692 -0.94846 -3.03084 1.15723 -3.07967 1.12114 -0.97397 1.15638 -0.92600 -3.02111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.009580 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 7 4 8 13 14 6 7 23 24 8 25 26 9 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 15 17 18 16 19 20 21 39 40 22 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.555 1.4941 1.5512 1.4972 1.4956 1.4963 1.5433 1.5533 1.1076 1.1046 1.5561 1.108 1.1065 1.5426 1.5459 1.5434 1.5426 1.1025 1.1045 1.1057 1.1028 1.1037 1.1051 1.1045 1.103 1.1057 1.1029 1.1059 1.1026 1.5533 1.5453 1.543 1.554 1.5453 1.5428 1.5426 1.109 1.106 1.5419 1.109 1.1063 1.103 1.1038 1.105 1.1027 1.1056 1.1045 1.1025 1.1038 1.105 1.103 1.1057 1.1045 1.1045 1.1057 1.1058 1.104 1.1055 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A109 A110 A111 A112 3 4 1 2 6 6 6 7 7 23 5 5 5 8 8 25 1 1 1 5 5 9 2 2 2 6 6 11 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 3 3 3 15 15 17 4 4 4 16 16 19 13 13 13 21 21 39 14 14 14 22 22 41 13 13 13 43 43 44 13 13 13 46 46 47 14 14 14 49 49 50 14 14 14 52 52 53 15 15 15 55 55 56 16 16 16 58 58 59 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 7 8 13 14 7 23 24 23 24 24 8 25 26 25 26 26 5 9 10 9 10 10 6 11 12 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 18 17 18 18 16 19 20 19 20 20 21 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 106.581 107.1165 106.7571 106.9726 114.1328 110.6915 108.838 107.6772 107.7536 107.5105 115.2458 110.7597 108.6012 106.6581 108.0941 107.1639 110.3255 110.3557 100.7467 110.9036 112.9713 111.1245 101.3351 109.2834 110.7972 110.4385 113.0723 111.4445 110.502 110.2948 110.3211 108.4139 108.7298 108.5207 111.2808 110.5205 109.4802 108.3239 108.5814 108.5881 110.3263 110.3558 110.59 108.3509 108.6176 108.5362 111.1255 110.1039 110.1178 108.5265 108.2197 108.6816 110.3183 100.6036 110.1893 112.9506 111.1181 111.2041 110.2384 100.6159 110.4518 112.9494 110.8696 111.2974 115.1069 107.8526 107.2656 110.1311 109.3141 106.821 114.8356 107.8567 107.3905 110.3073 109.1111 107.0247 111.112 110.631 109.4343 108.4663 108.517 108.6166 110.539 110.3435 110.2558 108.7159 108.3977 108.5296 111.1996 110.5655 109.4855 108.3799 108.5959 108.5491 110.2667 110.3217 110.5611 108.5837 108.5747 108.4737 110.9486 110.3863 112.0553 108.1081 107.8596 107.3183 110.0979 110.4738 112.2001 108.0928 108.2598 107.5833 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 8 4 4 4 1 1 1 2 2 2 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 3 3 3 17 17 17 18 18 18 3 3 3 15 15 15 18 18 18 3 3 3 15 15 15 17 17 17 4 4 4 19 19 19 20 20 20 4 4 4 16 16 16 20 20 20 4 4 4 16 16 16 19 19 19 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 1 1 1 1 2 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 7 7 7 4 8 8 8 13 13 13 14 14 14 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 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 13 5 9 10 14 6 11 12 15 17 18 16 19 20 8 25 26 8 25 26 8 25 26 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 39 40 21 39 40 21 39 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 22 41 42 22 41 42 22 41 42 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 163.8694 61.3584 -61.5476 -179.0432 152.3018 179.9195 63.3392 -59.8366 61.3201 -179.1845 -61.739 60.1361 179.6027 -62.7329 -167.0201 71.8032 -45.6205 71.3191 -49.8576 -167.2813 -46.63 -167.8067 74.7695 57.5804 -179.8343 -54.3197 -179.1114 -56.526 68.9886 -63.4137 59.1716 -175.3138 66.651 -177.6183 -51.9689 -169.9725 -54.2418 71.4077 -55.0227 60.708 -173.6425 65.318 -54.5393 -174.4138 -57.2498 -177.1071 63.0184 176.2072 56.3499 -63.5246 -54.1644 66.236 -174.1982 63.5107 -176.0889 -56.5231 -171.0939 -50.6935 68.8724 58.2462 -61.4594 178.4347 -52.4003 -172.106 67.7881 -178.9633 61.3311 -58.7748 -53.9418 -174.2176 65.959 59.0319 -61.2438 178.9327 -175.8607 63.8635 -55.9599 58.6796 -177.9378 -63.1997 -53.029 70.3536 -174.9083 -178.8048 -55.4221 59.316 -53.789 66.7531 -173.6063 63.7861 -175.6717 -56.0312 -170.4844 -49.9422 69.6983 66.6883 -173.0223 -53.1475 -55.9019 64.3875 -175.7377 177.3565 -62.3541 57.5207 54.6798 178.107 -66.854 -56.9951 66.4322 -178.5288 177.3037 -59.269 55.77 -54.9503 65.497 -174.9541 62.538 -177.0148 -57.4658 -171.9913 -51.544 68.0049 64.2122 -175.8526 -55.8654 -58.2879 61.6473 -178.3655 175.0919 -64.9729 55.0143 -51.9615 -171.7843 68.6641 -174.126 66.0512 -53.5004 68.805 -51.0177 -170.5694 -54.3301 -173.6449 66.3124 -176.4402 64.245 -55.7977 66.2616 -53.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.02632 0.16877 0.18985 -0.30545 0.14465 0.62107 0.12320 0.23407 -0.05543 0.07542 0.24199 -0.20990 0.18477 0.02606 0.27303 -0.20365 -0.03271 -0.03783 -0.03456 0.03545 -0.04142 0.01301 -0.06918 -0.10542 -0.03502 -0.01679 0.01578 -0.00228 -0.04166 -0.04000 -0.01813 0.00148 0.06369 0.05343 -0.04161 -0.00705 -0.00465 -0.01679 -0.02205 -0.02495 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 O 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 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 59 H 1S 2S 60 H 1S 2S 1 -0.5169 0.3910 0.7903 1.0220 -135.0675 -131.0280 -139.2204 -0.2609 2.5329 -1.5853 0.0378 4.0773 -4.1151 -0.2609 2.5329 -1.5853 13.3538 12.8917 -1.1813 -18.3866 -13.8195 16.3943 -1.2019 3.8038 2.0623 -5.7587 -7104.0746 -2919.3602 -1381.0614 -9.2720 55.4334 31.0053 -20.6223 11.0218 -24.8690 -1642.0461 -1435.6890 -722.3031 -17.6737 9.8244 -2.0727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,9,10,11,12,15,16,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:60OOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s5;s2s6;s7;s7;s8;s8;s3;s4;s13;s14;s13;s13;s14;s14;s15;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3236570 0.1896385 0.1477997 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= 286 286 287 288 288 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 19494 LenP2D= 58853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.45D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 285 285 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1007.45469046274 -1007.67798593046 -0.223295467721 -1008.10746544515 -0.429479514693 -1008.10716943990 0.000296005251 -1008.11139143800 -0.004221998102 -1008.11159380006 -0.000202362052 -1008.11162435458 -0.000030554522 -1008.11159255084 0.000031803741 -1008.11160323108 -0.000010680239 -1008.11160296970 0.000000261378 -1008.11160329500 -0.000000325308 -1008.11160330988 -0.000000014871 -1008.11160331021 -0.000000000337 -1008.11160331028 -0.000000000072 -1008.11160331028 0.000000000001 -1008.11160331 15 1.004492134937e+03 -6.679033768427e+03 2.502886881574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285070 IEndB= 285070 NGot= 939524096 MDV= 939343579 LenX= 939343579 LenY= 939255522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03363441e-01 1.53839441e-01 3.10910120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023764090 0.020970728 -0.039912860 -0.044750783 -0.020136717 0.014037525 0.039477797 -0.018047927 0.029465994 0.040703536 0.010000467 -0.030694669 0.009395929 0.003072116 0.005215485 -0.000932028 -0.007429102 0.010008059 0.019167298 0.022197772 0.017838969 0.004278311 0.027343819 -0.020863505 0.002824111 0.002909966 0.010935812 -0.014450768 -0.006254745 -0.009439160 0.000379686 0.002344537 -0.011879768 0.001749342 0.012323808 0.003453579 -0.033151063 -0.018403712 -0.015896820 -0.003343820 -0.020028297 0.035084662 -0.000523054 -0.005365484 -0.008594845 0.000509670 -0.011020840 0.001930954 0.011653822 0.004461667 0.006953618 -0.013270359 -0.002247579 0.001331526 0.003427060 0.007501552 -0.011327550 -0.000765587 0.000687723 0.013495834 0.002155724 -0.004859873 -0.001767662 0.000538348 -0.002412579 -0.002832767 0.000846482 0.006466980 0.003757329 -0.000520758 -0.004955175 0.001610510 0.002595725 0.005295743 -0.004039867 -0.002862079 -0.005764527 -0.004004198 0.003435801 -0.004009931 0.000399003 -0.005905334 0.001578792 -0.002518358 0.001051020 0.006456948 0.002557756 0.004319495 0.000084198 -0.005501444 -0.006255876 0.001410332 0.002470271 0.004380381 0.001522826 0.003424336 -0.004547096 -0.004748580 -0.001533871 0.004228016 0.000490459 0.003050575 -0.003529973 0.004991429 -0.003521051 -0.003497507 0.000366323 0.005638599 -0.003669025 0.005627558 -0.002404701 0.003279018 -0.002878751 -0.002592183 -0.005721365 -0.005287449 0.000688348 -0.003769426 0.005883903 0.003177343 0.003251916 -0.001896163 0.007154298 -0.003711162 0.006127292 0.001852759 0.005610984 -0.001960396 -0.003420705 -0.003034326 0.001051154 0.005813280 -0.003822537 -0.001996544 -0.003621821 0.001105637 0.003195057 -0.004271094 -0.003445988 -0.005919675 -0.000506757 0.001187532 -0.000912562 0.006512010 0.001031520 -0.004396576 -0.005165754 0.001691284 0.005617588 0.003137614 -0.001390054 -0.003842179 0.003823753 -0.004693145 -0.001751493 -0.002087751 0.003487384 -0.003396575 0.004863900 0.004675340 0.004878327 -0.000527481 0.004783288 0.005357154 0.003327967 0.000912287 0.000055834 -0.007060225 0.004505889 -0.006368735 0.001386072 -0.001016670 0.004182091 -0.004843826 -0.003451050 -0.006066461 -0.001117244 0.007155290 -0.002095513 -0.002449807 0.044750783 0.010599269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.15066968374 -1008.15067756160 -0.000007877866 -1008.15067740646 0.000000155145 -1008.15067761459 -0.000000208137 -1008.15067763725 -0.000000022660 -1008.15067763939 -0.000000002137 -1008.15067763960 -0.000000000212 -1008.15067763960 0.000000000007 -1008.15067764 8 1.002877406733e+03 -6.654685782478e+03 2.492019398271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285070 IEndB= 285070 NGot= 939524096 MDV= 939343579 LenX= 939343579 LenY= 939255522 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787492 -18.786298 -18.785532 -18.785257 -9.953230 -9.950008 -9.949838 -9.949757 -9.886252 -9.885422 -9.882292 -9.882166 -9.881940 -9.881218 -9.880539 -9.875999 -9.874687 -9.874463 -9.874326 -9.872190 -9.868204 -9.865338 -0.966564 -0.965367 -0.834542 -0.831031 -0.723332 -0.710708 -0.695093 -0.683851 -0.651344 -0.650180 -0.644647 -0.619828 -0.617287 -0.616031 -0.612177 -0.566665 -0.552377 -0.551395 -0.495900 -0.491297 -0.467339 -0.462357 -0.428906 -0.421761 -0.418339 -0.415513 -0.402124 -0.400304 -0.397984 -0.389519 -0.382684 -0.375422 -0.370574 -0.366127 -0.364749 -0.360775 -0.356670 -0.350294 -0.344864 -0.340827 -0.334480 -0.331823 -0.331345 -0.325459 -0.321273 -0.318957 -0.315812 -0.313088 -0.310680 -0.307749 -0.305890 -0.301335 -0.297378 -0.295928 -0.289455 -0.286620 -0.281460 -0.280384 -0.277238 -0.275542 -0.273471 -0.256934 -0.254809 -0.241742 -0.235525 -0.171829 -0.171406 -0.052283 -0.048983 0.068317 0.076813 0.081730 0.083899 0.090959 0.095350 0.100217 0.101996 0.102898 0.112365 0.113340 0.118259 0.120289 0.126590 0.129957 0.132076 0.134744 0.135809 0.141524 0.143866 0.151602 0.152699 0.153527 0.156227 0.161250 0.163273 0.164755 0.170546 0.171010 0.176256 0.179209 0.182992 0.185275 0.186146 0.186987 0.189017 0.192758 0.196431 0.197081 0.198129 0.202685 0.206527 0.207542 0.210192 0.213483 0.214774 0.222027 0.224949 0.229674 0.232907 0.234743 0.241336 0.242505 0.250837 0.256527 0.261334 0.265664 0.267267 0.273840 0.280617 0.287183 0.290236 0.300334 0.300833 0.308529 0.318681 0.319743 0.324948 0.331512 0.338892 0.341374 0.344109 0.352796 0.364562 0.365496 0.371945 0.373483 0.381491 0.383829 0.391578 0.393639 0.398450 0.402115 0.406820 0.411864 0.418336 0.419853 0.429374 0.433852 0.445067 0.449279 0.460250 0.469051 0.473254 0.481340 0.489119 0.497764 0.500270 0.516804 0.525887 0.536373 0.546985 0.552912 0.559036 0.568621 0.583189 0.603946 0.608335 0.634128 0.635110 0.713112 0.737385 0.761328 0.789119 0.806824 0.818230 0.840953 0.856802 0.862472 0.875376 0.881252 0.887360 0.907917 0.918053 0.921396 0.929394 0.939852 0.947104 0.956399 0.960639 0.980272 0.989197 1.003934 1.020271 1.035894 1.044409 1.045996 1.058617 1.062099 1.069693 1.077694 1.080893 1.084952 1.096325 1.108321 1.110530 1.122567 1.124639 1.134308 1.138046 1.143540 1.149954 1.161207 1.163197 1.165698 1.173698 1.177996 1.192742 1.205912 1.218425 1.225444 1.239850 1.243023 1.253385 1.264868 1.274395 1.285869 1.290850 1.293321 1.318496 1.336859 1.352565 1.354673 1.364233 1.384757 1.403369 1.406842 1.434919 1.540386 1.689288 1.690872 1.790677 1.812968 22.466106 22.481749 22.483195 22.562799 22.621315 22.623661 22.638459 22.642765 22.643564 22.650341 22.653181 22.656181 22.657180 22.667622 22.680376 22.685814 22.688955 22.714203 41.515555 41.521360 41.535545 41.539869 29.117887 29.117995 29.118000 29.117860 15.960806 15.960921 15.961344 15.961315 15.956191 15.955523 15.955628 15.955489 15.956307 15.957373 15.957538 15.955623 15.955708 15.955673 15.955833 15.955542 15.957298 15.957013 2.514728 2.519342 2.394140 2.427393 1.515062 1.532980 1.809500 1.778283 1.399025 1.410891 1.435225 1.342791 1.343548 1.355269 1.349735 1.430851 1.374373 1.380462 1.689236 1.615514 1.703500 1.660557 1.313805 1.330544 1.180488 1.254102 1.103795 1.057741 1.036985 1.090457 1.120271 1.150206 1.132917 1.067112 1.124772 1.080784 1.081795 1.143385 1.109916 1.084136 1.114891 1.121690 1.059698 1.202258 1.316598 1.414737 1.454424 1.188852 1.143205 1.158638 1.183048 1.402586 1.432073 1.452216 1.406775 1.370627 1.363233 1.344183 1.285237 1.450512 1.262943 1.901988 1.946521 2.006219 2.125849 2.586559 2.594661 3.312137 3.343274 1.132174 1.239765 1.434668 1.401662 1.410925 1.445817 1.278190 1.553679 1.764887 1.110001 1.234637 1.182235 1.165225 1.165758 1.120055 1.277681 1.146275 1.258937 1.158932 1.136280 1.050678 1.172169 1.019418 1.146790 1.113951 1.088749 1.102135 1.045758 1.115882 1.041541 1.079479 1.119407 1.055981 1.149267 1.086350 1.154708 1.152253 1.203040 1.140132 1.045894 1.162765 1.218167 1.071449 1.179013 1.180663 1.227796 1.241457 1.505387 1.420335 1.351396 1.361006 1.434726 1.455413 1.386941 1.466548 1.576147 1.370447 1.434078 1.447415 1.673427 1.661852 1.555161 1.492860 1.434672 1.445261 1.500192 1.495633 1.502984 1.264762 1.557785 1.283305 1.576950 1.348206 1.960039 1.966988 1.898876 1.671562 2.085984 2.021533 2.184077 2.394512 2.301012 2.728575 2.357698 2.418410 1.858685 2.122862 1.884136 2.111989 2.017705 1.926771 1.824751 1.796736 1.978884 1.943173 1.797185 2.038442 2.095245 2.076214 1.931162 2.130847 1.958846 1.973562 2.080593 2.098968 2.020364 1.858683 2.007529 1.815927 1.889726 2.241612 2.234594 2.312727 2.502528 2.879921 2.750883 2.647012 2.747803 2.857955 2.735366 2.844238 2.935762 2.844145 3.005725 3.013196 2.983253 3.046763 2.955526 3.060914 3.060683 3.083245 2.959151 2.938544 2.979972 2.779644 2.806920 2.887762 2.759705 2.667308 2.644029 2.748756 2.859685 2.682148 2.702457 2.765763 2.669501 2.782787 2.695879 2.639293 2.698042 2.678096 2.741058 2.705455 2.682556 2.700844 2.705272 2.703357 2.769966 2.792209 2.716529 2.790523 2.834262 2.921855 2.797514 2.827387 2.742835 2.928277 2.735228 2.765432 2.900926 3.016589 3.246377 3.126125 3.013404 2.942075 3.025334 2.892094 2.914638 3.153063 5.411210 5.367299 5.145351 5.120437 57.418241 57.418339 57.419103 57.416560 57.403571 57.406830 57.389572 57.386830 57.392633 57.386045 57.390510 57.393018 57.395972 57.383673 57.388141 57.388559 57.383688 57.380501 105.850268 105.848045 105.836960 105.838387 1.002877406733D+03 PT12356.700S 2017-06-12T13:45:58.000+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 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 O 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|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|59 H 1S|2S|60 H 1S|2S 1.13259 0.85898 0.96913 0.95636 1.30660 0.86857 1.16726 0.42450 0.16042 0.37072 1.13259 0.85897 0.96781 0.96294 0.82123 1.18980 1.33071 0.19313 0.33735 0.42740 1.13259 0.85898 0.96969 0.95222 1.22644 0.88525 1.23307 0.38292 0.17572 0.39186 1.13258 0.85899 0.96959 0.95009 0.82033 1.29692 1.22889 0.18324 0.40686 0.35618 1.17423 0.81411 0.72141 0.65003 0.86143 0.94205 0.88204 0.07286 0.25258 0.12458 1.17424 0.81404 0.72102 0.67114 0.85293 0.93993 0.89013 0.06848 0.23093 0.12091 1.17444 0.81386 0.75093 0.43303 0.88804 0.77664 0.86128 0.02213 -0.09272 -0.05613 1.17444 0.81389 0.75260 0.43520 0.89850 0.76864 0.85883 -0.02784 -0.05240 -0.04810 1.17420 0.81423 0.72602 0.69641 0.91772 0.93521 0.88062 0.22481 0.23683 0.16269 1.17419 0.81424 0.72506 0.71348 0.92834 0.88125 0.92471 0.22819 0.17860 0.22241 1.17420 0.81420 0.72672 0.69216 0.93522 0.92526 0.87163 0.23954 0.23266 0.14656 1.17420 0.81426 0.72600 0.69421 0.92749 0.88981 0.91799 0.23042 0.18371 0.22216 1.17444 0.81394 0.75632 0.40329 0.83841 0.79104 0.90074 -0.04249 -0.07226 0.01285 1.17443 0.81394 0.75621 0.40320 0.88927 0.84492 0.79639 -0.05296 -0.00085 -0.04827 1.17425 0.81420 0.72622 0.61136 0.88419 0.93491 0.86323 0.10583 0.19842 0.10183 1.17425 0.81420 0.72633 0.61281 0.92624 0.86918 0.88657 0.19391 0.09852 0.10939 1.17419 0.81425 0.72531 0.71089 0.93436 0.88298 0.91775 0.23467 0.17215 0.20886 1.17421 0.81424 0.72691 0.68897 0.87787 0.93005 0.92274 0.15446 0.22514 0.23570 1.17419 0.81425 0.72538 0.71034 0.86410 0.93333 0.93754 0.13977 0.23194 0.24721 1.17421 0.81423 0.72662 0.69174 0.93616 0.91118 0.88304 0.24520 0.20626 0.16488 1.17419 0.81430 0.72354 0.68998 0.88627 0.92707 0.91610 0.14639 0.23895 0.21764 1.17420 0.81432 0.72477 0.68034 0.92055 0.91330 0.89300 0.22706 0.21387 0.16553 0.51898 0.27579 0.51441 0.22492 0.51865 0.25888 0.51675 0.24139 0.51193 0.24185 0.51382 0.26313 0.51428 0.27656 0.51434 0.24537 0.51336 0.25930 0.51189 0.26350 0.51314 0.26134 0.51221 0.24420 0.51444 0.28369 0.51558 0.25304 0.51469 0.27761 0.51188 0.24682 0.51768 0.28984 0.51614 0.24762 0.51778 0.29292 0.51542 0.24367 0.51312 0.24426 0.51285 0.26136 0.51168 0.26884 0.51225 0.24427 0.51440 0.27898 0.51428 0.26585 0.51339 0.24695 0.51293 0.26106 0.51170 0.26861 0.51238 0.24144 0.51448 0.27954 0.51431 0.26632 0.51503 0.23612 0.51537 0.27321 0.51739 0.26723 0.51284 0.24574 0.51537 0.27407 0.51789 0.26728 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 59 60 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.215129 -0.221920 -0.208734 -0.203670 -0.495334 -0.483749 0.428511 0.426252 -0.768740 -0.790466 -0.758157 -0.780239 0.423725 0.423709 -0.414428 -0.411396 -0.775406 -0.750309 -0.778054 -0.753513 -0.734446 -0.726939 0.205228 0.260678 0.222463 0.241860 0.246223 0.223057 0.209155 0.240294 0.227343 0.224618 0.225518 0.243583 0.201869 0.231376 0.207703 0.241303 0.192486 0.236241 0.189309 0.240911 0.242616 0.225783 0.219477 0.243478 0.206623 0.219875 0.239660 0.226014 0.219689 0.246181 0.205985 0.219376 0.248855 0.211418 0.215380 0.241415 0.210564 0.214827 0.00000 -9.95001 -9.94984 -9.94976 -9.88625 -9.88542 -9.88229 -9.88217 -9.88194 -9.88122 -9.88054 -9.87600 -9.87469 -9.87446 -9.87433 -9.87219 -9.86820 -9.86534 -0.96656 -0.96537 -0.83454 -0.83103 -0.72333 -0.71071 -0.69509 -0.68385 -0.65134 -0.65018 -0.64465 -0.61983 -0.61729 -0.61603 -0.61218 -0.56666 -0.55238 -0.55139 -0.49590 -0.49130 -0.46734 -0.46236 -0.42891 -0.42176 -0.41834 -0.41551 -0.40212 -0.40030 -0.39798 -0.38952 -0.38268 -0.37542 -0.37057 -0.36613 -0.36475 -0.36078 -0.35667 -0.35029 -0.34486 -0.34083 -0.33448 -0.33182 -0.33134 -0.32546 -0.32127 -0.31896 -0.31581 -0.31309 -0.31068 -0.30775 -0.30589 -0.30134 -0.29738 -0.29593 -0.28946 -0.28662 -0.28146 -0.28038 -0.27724 -0.27554 -0.27347 -0.25693 -0.25481 -0.24174 -0.23552 -0.17183 -0.17141 -0.05228 -0.04898 0.06832 0.07681 0.08173 0.08390 0.09096 0.09535 0.10022 0.10200 0.10290 0.11237 0.11334 0.11826 0.12029 0.12659 0.12996 0.13208 0.13474 0.13581 0.14152 0.14387 0.15160 0.15270 0.15353 0.15623 0.16125 0.16327 0.16475 0.17055 0.17101 0.17626 0.17921 0.18299 0.18528 0.18615 0.18699 0.18902 0.19276 0.19643 0.19708 0.19813 0.20269 0.20653 0.20754 0.21019 0.21348 0.21477 0.22203 0.22495 0.22967 0.23291 0.23474 0.24134 0.24250 0.25084 0.25653 0.26133 0.26566 0.26727 0.27384 0.28062 0.28718 0.29024 0.30033 0.30083 0.30853 0.31868 0.31974 0.32495 0.33151 0.33889 0.34137 0.34411 0.35280 0.36456 0.36550 0.37195 0.37348 0.38149 0.38383 0.39158 0.39364 0.39845 0.40211 0.40682 0.41186 0.41834 0.41985 0.42937 0.43385 0.44507 0.44928 0.46025 0.46905 0.47325 0.48134 0.48912 0.49776 0.50027 0.51680 0.52589 0.53637 0.54699 0.55291 0.55904 0.56862 0.58319 0.60395 0.60834 0.63413 0.63511 0.71311 0.73738 0.76133 0.78912 0.80682 0.81823 0.84095 0.85680 0.86247 0.87538 0.88125 0.88736 0.90792 0.91805 0.92140 0.92939 0.93985 0.94710 0.95640 0.96064 0.98027 0.98920 1.00393 1.02027 1.03589 1.04441 1.04600 1.05862 1.06210 1.06969 1.07769 1.08089 1.08495 1.09633 1.10832 1.11053 1.12257 1.12464 1.13431 1.13805 1.14354 1.14995 1.16121 1.16320 1.16570 1.17370 1.17800 1.19274 1.20591 1.21843 1.22544 1.23985 1.24302 1.25338 1.26487 1.27439 1.28587 1.29085 1.29332 1.31850 1.33686 1.35256 1.35467 1.36423 1.38476 1.40337 1.40684 1.43492 1.54039 1.68929 1.69087 1.79068 1.81297 22.46611 22.48175 22.48319 22.56280 22.62132 22.62366 22.63846 22.64277 22.64356 22.65034 22.65318 22.65618 22.65718 22.66762 22.68038 22.68581 22.68895 22.71420 41.51556 41.52136 41.53555 41.53987 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 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0.29180 0.51266 0.24981 0.50963 0.28755 0.50838 0.25620 0.51270 0.30216 0.51208 0.26153 0.51275 0.30134 0.51252 0.25243 0.51002 0.24400 0.50988 0.26605 0.50809 0.28139 0.50885 0.25327 0.50937 0.28897 0.50978 0.27269 0.50989 0.24690 0.50985 0.26583 0.50806 0.28301 0.50854 0.25186 0.50927 0.28703 0.51025 0.27473 0.50709 0.23493 0.51104 0.28437 0.51308 0.28094 0.50763 0.24879 0.51110 0.28648 0.51303 0.27631 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 59 60 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231418 -0.235426 -0.228724 -0.227945 -0.454398 -0.462899 0.382120 0.387270 -0.734250 -0.762937 -0.731873 -0.750414 0.389034 0.387515 -0.389420 -0.391522 -0.757771 -0.717701 -0.753373 -0.718004 -0.711243 -0.706504 0.199604 0.251640 0.210220 0.244227 0.241502 0.218049 0.202554 0.245432 0.226534 0.210737 0.223027 0.241935 0.198533 0.237529 0.202819 0.235415 0.185145 0.226395 0.185906 0.235053 0.245977 0.224071 0.210528 0.237884 0.201656 0.217524 0.243211 0.224328 0.208926 0.239597 0.203693 0.215028 0.257984 0.204596 0.205972 0.243572 0.202420 0.210662 0.00000 -1.28974467e-01 2.04844045e-01 3.75480186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3278 0.5207 0.9544 1.1355 -136.5827 -128.5128 -138.8788 -0.6523 2.6884 -2.3262 -1.9246 6.1453 -4.2207 -0.6523 2.6884 -2.3262 5.3062 16.4993 1.1159 -13.8387 -12.4828 16.3088 0.1834 3.0641 2.3206 -6.2096 -6175.1917 -3409.5381 -1384.7285 82.1101 142.3806 127.3370 41.9030 112.7402 45.3630 -1557.3534 -1271.6480 -808.8336 6.8673 36.1400 33.7447 0 -1008.1506776 7.956E-9 1.561E-5 -1.4308674,4.5688777,-3.1380103,-0.4849736,1.9987772,-1.729457 C01 [X(C18H38O4)] -0.1289745 0.204844 0.3754802 @ -0.000040145 -0.000000290 -0.000055155 -0.000082931 -0.000028705 0.000033256 0.000033327 -0.000025150 0.000039992 0.000070220 0.000024876 -0.000009060 -0.000028348 -0.000004563 -0.000000801 0.000017916 0.000042665 -0.000018615 0.000018951 0.000029548 0.000043946 0.000019057 -0.000005364 -0.000050602 -0.000010994 -0.000001254 -0.000018306 -0.000004301 -0.000008778 -0.000004120 0.000013524 -0.000028911 0.000034066 0.000007472 -0.000001353 -0.000000075 -0.000006588 0.000025032 -0.000012268 -0.000011861 -0.000026332 0.000009756 0.000001514 -0.000002421 -0.000009009 0.000006365 0.000025907 -0.000012984 -0.000008635 -0.000008084 0.000006083 0.000016916 0.000001053 -0.000010318 -0.000010828 -0.000007253 -0.000004245 0.000003549 -0.000011523 0.000002979 0.000007109 0.000002970 0.000017152 -0.000001084 0.000002181 0.000005064 0.000007268 -0.000007716 -0.000008751 0.000006415 -0.000002538 0.000001841 0.000017067 -0.000018383 0.000006941 -0.000002670 -0.000010870 -0.000000312 -0.000002645 -0.000000359 -0.000005577 0.000010504 0.000001321 -0.000006676 0.000002946 -0.000002828 0.000001104 -0.000000137 0.000001563 0.000004638 0.000004638 0.000002369 -0.000004463 -0.000006320 -0.000005890 -0.000008444 0.000001700 -0.000001949 0.000003218 -0.000018504 0.000002123 -0.000017568 -0.000000642 0.000003546 -0.000004930 -0.000003649 -0.000006253 -0.000006163 0.000000118 0.000004799 0.000009960 -0.000005769 0.000018670 0.000005729 0.000003029 0.000008966 0.000001099 -0.000002299 -0.000006061 0.000002841 -0.000005993 0.000004889 0.000007485 0.000009329 -0.000011619 -0.000000116 0.000006119 0.000000868 -0.000003675 -0.000005129 0.000003530 -0.000002884 0.000008080 0.000011987 -0.000000019 -0.000006302 -0.000004110 0.000011364 -0.000003821 0.000000904 0.000002705 -0.000003198 0.000004474 -0.000004083 0.000003562 0.000003967 0.000011963 -0.000000615 0.000001421 -0.000002070 -0.000008672 0.000014668 0.000002606 0.000003420 0.000004887 0.000004723 -0.000006938 0.000008964 0.000005023 -0.000000702 -0.000001621 -0.000004340 -0.000008231 -0.000003889 -0.000010862 0.000002700 0.000003132 0.000010254 0.000001627 -0.000009416 0.000002741 -0.000000568 -0.000005985 0.000005455 0.000003362 0.000002596 0.000004669 -0.000009287 -0.000004407 -0.000002165 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,9,10,11,12,15,16,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:60OOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s5;s2s6;s7;s7;s8;s8;s3;s4;s13;s14;s13;s13;s14;s14;s15;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000078848 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C18H38O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,9,10,11,12,15,16,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:60OOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s5;s2s6;s7;s7;s8;s8;s3;s4;s13;s14;s13;s13;s14;s14;s15;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11436.inp" -scrdir="/scratch/" chk=000078848-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 000078848 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000306 0.000073 0.083382 0.022364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.832108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.6383407154 296 680 296 89 89 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 60 60 60 1.00e+00 60 T C18H38O4 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 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,9,10,11,12,15,16,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:60OOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s5;s2s6;s7;s7;s8;s8;s3;s4;s13;s14;s13;s13;s14;s14;s15;s16;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3236570 0.1896385 0.1477997 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= 21736 NPrTT= 106606 LenC2= 19494 LenP2D= 58853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.45D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 285 285 285 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1007.53405537900 -1007.74240108335 -0.208345704353 -1008.14483988329 -0.402438799945 -1008.14217392763 0.002665955665 -1008.14924901681 -0.007075089181 -1008.15032600119 -0.001076984377 -1008.15038153204 -0.000055530856 -1008.15059364336 -0.000212111318 -1008.15060238725 -0.000008743888 -1008.15059920533 0.000003181916 -1008.15060266953 -0.000003464197 -1008.15060280617 -0.000000136645 -1008.15060280689 -0.000000000713 -1008.15060280693 -0.000000000042 -1008.15060280702 -0.000000000085 -1008.15060281 15 1.002877711019e+03 -6.654686018002e+03 2.492019363461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285574 IEndB= 285574 NGot= 939524096 MDV= 939343075 LenX= 939343075 LenY= 939255018 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.21D+02 3.57D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 9.65D+01 1.79D+00. 180 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.16D-01 2.11D-02. 180 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.97D-05 2.35D-04. 75 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.82D-09 2.71D-06. 4 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.18D-13 2.52D-08. 1 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.72D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 803 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.659 9.598 234.804 1.766 3.402 193.012 351.033 19.012 370.266 14.861 16.707 318.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10269S 2017-06-12T14:29:02.000+02:00 -18.78750 -18.78630 -18.78555 -18.78527 -9.95323 -9.95000 -9.94985 -9.94974 -9.88625 -9.88543 -9.88228 -9.88217 -9.88194 -9.88120 -9.88055 -9.87598 -9.87467 -9.87446 -9.87434 -9.87218 -9.86820 -9.86534 -0.96657 -0.96537 -0.83455 -0.83104 -0.72333 -0.71071 -0.69509 -0.68385 -0.65134 -0.65018 -0.64465 -0.61983 -0.61728 -0.61604 -0.61217 -0.56667 -0.55238 -0.55140 -0.49590 -0.49130 -0.46734 -0.46236 -0.42890 -0.42176 -0.41833 -0.41551 -0.40212 -0.40030 -0.39799 -0.38952 -0.38268 -0.37542 -0.37057 -0.36613 -0.36475 -0.36078 -0.35667 -0.35028 -0.34486 -0.34083 -0.33448 -0.33182 -0.33134 -0.32546 -0.32128 -0.31896 -0.31581 -0.31309 -0.31068 -0.30775 -0.30589 -0.30134 -0.29738 -0.29593 -0.28946 -0.28662 -0.28146 -0.28039 -0.27724 -0.27554 -0.27347 -0.25694 -0.25481 -0.24175 -0.23553 -0.17184 -0.17142 -0.05229 -0.04899 0.06831 0.07680 0.08173 0.08390 0.09096 0.09535 0.10022 0.10199 0.10289 0.11237 0.11335 0.11826 0.12030 0.12660 0.12996 0.13208 0.13474 0.13581 0.14153 0.14386 0.15161 0.15270 0.15353 0.15622 0.16124 0.16328 0.16476 0.17056 0.17102 0.17627 0.17921 0.18299 0.18529 0.18615 0.18699 0.18902 0.19276 0.19644 0.19709 0.19814 0.20269 0.20655 0.20754 0.21019 0.21349 0.21478 0.22203 0.22495 0.22967 0.23291 0.23474 0.24134 0.24251 0.25083 0.25653 0.26134 0.26567 0.26727 0.27384 0.28063 0.28718 0.29024 0.30034 0.30084 0.30854 0.31868 0.31975 0.32495 0.33152 0.33890 0.34139 0.34411 0.35279 0.36457 0.36548 0.37196 0.37350 0.38148 0.38383 0.39158 0.39364 0.39844 0.40211 0.40682 0.41186 0.41832 0.41985 0.42938 0.43385 0.44506 0.44926 0.46027 0.46906 0.47324 0.48135 0.48913 0.49776 0.50029 0.51683 0.52589 0.53639 0.54698 0.55290 0.55905 0.56862 0.58321 0.60404 0.60836 0.63414 0.63512 0.71314 0.73741 0.76134 0.78912 0.80682 0.81824 0.84093 0.85680 0.86246 0.87537 0.88123 0.88736 0.90788 0.91804 0.92140 0.92939 0.93985 0.94709 0.95640 0.96063 0.98030 0.98920 1.00393 1.02028 1.03590 1.04441 1.04600 1.05863 1.06210 1.06970 1.07770 1.08090 1.08496 1.09632 1.10833 1.11054 1.12257 1.12464 1.13432 1.13805 1.14355 1.14995 1.16120 1.16320 1.16570 1.17370 1.17798 1.19275 1.20592 1.21843 1.22545 1.23984 1.24303 1.25338 1.26487 1.27440 1.28587 1.29084 1.29333 1.31849 1.33685 1.35259 1.35467 1.36423 1.38476 1.40337 1.40685 1.43492 1.54040 1.68932 1.69083 1.79065 1.81298 22.46611 22.48175 22.48320 22.56280 22.62132 22.62366 22.63846 22.64277 22.64357 22.65034 22.65318 22.65619 22.65718 22.66763 22.68038 22.68582 22.68896 22.71421 41.51555 41.52134 41.53553 41.53986 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 59 60 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231427 -0.235519 -0.228695 -0.228051 -0.454461 -0.462913 0.382108 0.387651 -0.733973 -0.762802 -0.731893 -0.750525 0.388948 0.388067 -0.389365 -0.391783 -0.757807 -0.717934 -0.753450 -0.717900 -0.711283 -0.706473 0.199576 0.251626 0.210219 0.244231 0.241397 0.217980 0.202496 0.245384 0.226522 0.210710 0.223031 0.241930 0.198513 0.237503 0.202810 0.235410 0.185150 0.226412 0.185882 0.235023 0.245993 0.224066 0.210525 0.237971 0.201705 0.217546 0.243180 0.224335 0.208907 0.239556 0.203628 0.215028 0.258034 0.204603 0.205998 0.243530 0.202423 0.210648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.231427 -0.235519 -0.228695 -0.228051 -0.003259 -0.008463 0.382108 0.387651 -0.072100 -0.080186 -0.068419 -0.074802 0.388948 0.388067 0.022197 0.029121 -0.077223 -0.060712 -0.077027 -0.059688 -0.042648 -0.049873 0.00000 1.60167575e-01 1.70245175e-01 -3.80980978e-01 2.33659407e+02 9.59817306e+00 2.34804412e+02 1.76554966e+00 3.40168505e+00 1.93011501e+02 -26.0166 -9.9111 0.0001 0.0003 0.0007 2.8925 8.0726 25.2763 30.0050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8209 25.0505 29.6373 40.3828 42.0321 54.0348 66.1266 80.2844 100.0441 116.9553 124.9737 130.9493 152.6448 159.0974 162.5669 166.7371 175.7270 176.5736 187.7107 193.3988 196.8998 210.4565 218.2612 221.4847 228.4685 240.2475 245.7170 252.4473 258.9876 275.2694 288.3693 305.9070 328.5802 331.7321 334.0689 358.9596 368.6482 386.4368 395.3360 405.3792 412.9967 462.5745 475.0816 480.8477 489.4510 505.5220 511.4430 513.9696 547.8531 711.6496 714.5897 742.0755 753.7850 765.8904 775.3031 778.6710 815.1288 819.5365 822.7787 829.9795 843.1970 865.0530 907.8531 908.1924 914.0715 918.1283 922.0038 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