Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF1 gas EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3391,2.9487,.3697;-1.5267,3.2634,.0843;-.0333,3.1037,-1.4332;3.5643,-.821,-.0174;4.5004,-.9422,-.1867;2.5837,.9735,-1.6631;1.6332,.751,-1.6843;3.2354,-.1742,-.7024;2.6334,1.7777,-1.1211;-2.4398,2.9802,.3471;-2.9657,3.7788,.4121;-.0818,3.6269,-.6291;.7602,3.4404,-.1614;-2.5511,.9694,-1.652;-2.674,1.7388,-1.072;-3.0148,.2459,-1.1917;-1.9805,-3.0898,-.2084;-1.3983,-2.9685,-.9775;-1.363,-3.1457,.5413;-2.4459,.6938,2.0237;-2.5109,1.5618,1.5928;-2.958,.0928,1.4567;-3.5423,-1.0164,.0347;-4.4415,-1.3488,.025;-2.9487,-1.817,-.0475;2.0217,-3.1279,-.1626;2.6153,-2.3539,-.1089;1.4859,-2.9904,-.9614;-.0443,.1764,-1.2743;-.9526,.5192,-1.49;-.024,.0884,-.2897;.1555,-2.862,1.6152;.3377,-3.3466,2.422;.922,-3.0263,.9885;-.0154,-.1316,1.4189;.0149,-1.0923,1.6034;-.8968,.196,1.7452;.0501,-2.3548,-2.0456;.0195,-1.3873,-1.8237;.0413,-2.4206,-3.002;2.4006,.9458,1.9918;2.9412,.2926,1.5213;2.3699,2.221,1.0654;1.4886,.5844,1.9373;2.946,3.6358,.6504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372087/Gau-3726.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372087/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF1 gas 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. 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 1 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 9 13 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.9184 1.7369 1.0073 0.9587 0.9914 1.652 0.9606 0.9589 0.9979 1.8052 0.9764 1.6324 0.9711 1.82 0.9585 1.9 1.8891 0.9811 0.9713 0.9749 1.6686 1.8373 0.9722 0.9729 1.6072 1.9014 1.8813 0.9713 0.972 1.6508 1.8958 0.9587 1.0001 0.977 0.9716 1.5952 1.9081 0.9945 0.9887 1.6586 1.7227 0.9586 1.0037 1.7752 0.9788 0.9953 1.7446 0.9932 0.9586 0.9697 1.5764 0.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 13 43 5 5 8 7 7 8 6 1 2 2 2 11 11 15 2 2 3 15 15 16 10 14 18 18 19 17 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 26 7 7 7 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 13 43 45 43 45 45 8 27 27 8 9 9 29 6 11 15 21 15 21 21 3 13 13 16 30 30 14 23 19 25 25 38 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 94.2801 95.2225 124.6012 116.325 117.5197 107.2344 106.4041 113.3831 110.0135 103.9532 104.5141 103.4947 164.6446 158.6586 106.5724 95.867 115.0809 121.8336 124.0779 89.8457 106.6071 120.1954 104.609 104.228 106.0772 102.0967 161.4343 164.079 103.687 109.942 110.5319 160.1977 160.6501 104.9769 104.9187 102.0953 163.9588 164.0795 90.5863 120.0529 108.9447 119.9705 110.3075 106.1611 105.5547 109.1862 101.7753 158.3128 133.1626 103.5054 100.8128 105.3893 106.7574 104.1928 123.8925 103.6117 94.7404 107.3078 121.6389 102.68 108.2108 106.1841 104.2792 106.7775 108.6703 122.0679 98.4221 99.5193 122.096 102.7487 123.4291 106.8268 105.701 104.0541 104.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 1 17 4 14 29 26 32 20 29 1 35 10 4 1 17 4 14 29 26 32 20 29 1 35 2 8 13 25 27 30 31 34 36 37 39 43 44 2 8 13 25 27 30 31 34 36 37 39 43 44 12 6 12 23 26 29 35 32 35 35 38 41 41 12 6 12 23 26 29 35 32 35 35 38 41 41 14 17 7 1 2 2 1 1 4 2 4 2 3 14 17 7 1 2 2 1 1 4 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5971 169.7505 179.3541 174.2911 179.8381 182.2936 174.834 173.22 176.3655 177.8088 179.1993 172.0302 175.1926 172.7984 185.5064 178.9332 179.6702 170.9159 180.7172 172.4903 171.5295 189.5461 173.7697 171.727 192.5581 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 13 43 45 9 9 43 43 45 45 9 9 13 13 45 45 5 5 27 27 5 5 8 8 11 11 15 15 21 21 8 9 7 8 6 6 6 2 11 21 2 11 15 16 30 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 34 27 27 27 28 28 28 26 26 26 7 7 7 30 30 30 39 39 39 7 7 7 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 9 9 9 12 12 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 12 12 12 12 12 12 7 7 9 9 29 29 29 15 15 15 21 21 21 15 15 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 6 6 6 2 3 2 3 2 3 42 44 42 44 42 44 7 9 7 9 28 34 28 34 3 13 3 13 3 13 29 29 1 1 30 31 39 14 14 14 20 20 20 10 10 23 23 7 31 39 7 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 10 10 23 23 31 36 44 31 36 44 16 24 25 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 -81.729 35.2329 150.3523 113.9085 -2.1166 17.911 -98.1141 -115.1397 128.8352 25.7364 -82.4603 120.7943 12.5976 -102.02 149.7833 156.7006 -95.373 30.74 138.6664 -110.7737 142.2467 8.5012 -98.4784 -120.4267 122.4129 3.1578 -114.0025 92.8034 -24.357 31.4892 -76.7328 49.9391 -58.6197 143.6225 16.7946 -90.8186 62.6718 176.3306 -52.5329 -67.4052 158.4218 29.0025 82.1612 -25.1805 -61.4496 48.8255 -71.8546 52.7448 160.9825 -179.573 -54.9736 53.2642 30.4303 156.0988 -81.3141 -39.3033 78.8846 31.7098 -86.0687 -6.6281 -104.3563 123.7407 107.0855 9.3573 -122.5458 57.8675 -46.6707 -163.5205 -171.6368 -49.5349 54.7477 -56.0731 51.1293 72.633 -36.6284 -51.1799 -164.0926 65.6785 56.8282 -56.0845 173.6865 -44.2406 -169.9753 66.2453 -86.0302 27.9545 128.8728 -97.5614 32.4039 19.1158 152.6817 -77.3531 -52.2964 49.5278 169.8579 -105.6407 140.4014 9.8825 110.9151 -3.0428 -133.5617 -0.73 -114.6879 114.7932 158.8204 58.9404 -73.0342 -58.3142 -158.1942 69.8312 52.1411 -47.7389 -179.7135 -54.8983 57.6018 -164.689 168.6724 -78.8275 58.8818 49.5199 162.02 -60.2708 -65.0246 42.4794 48.0142 155.5181 176.8693 -75.6267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1474.3712652163 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.43D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00094 0.00290 0.00415 0.00442 0.00503 0.00592 0.00644 0.00672 0.00713 0.00794 0.00825 0.00868 0.00917 0.01023 0.01176 0.01225 0.01305 0.01447 0.01559 0.01649 0.01833 0.02030 0.02141 0.02219 0.02310 0.02470 0.02523 0.02800 0.03109 0.03189 0.03312 0.03448 0.03593 0.03662 0.03824 0.03843 0.04017 0.04115 0.04228 0.04286 0.04380 0.04548 0.04623 0.04752 0.04892 0.04909 0.04997 0.05171 0.05183 0.05238 0.05285 0.05373 0.05443 0.05545 0.05708 0.05784 0.05823 0.05859 0.05943 0.06059 0.06236 0.06240 0.06520 0.06612 0.06735 0.07124 0.07227 0.07562 0.07681 0.07730 0.07831 0.07980 0.08190 0.08357 0.08521 0.08596 0.08696 0.08861 0.08950 0.09081 0.09359 0.09512 0.09834 0.10000 0.10213 0.10376 0.10727 0.11417 0.11865 0.12244 0.12711 0.13276 0.13507 0.13549 0.14987 0.15648 0.16424 0.18796 0.39522 0.41274 0.41601 0.42691 0.44010 0.45096 0.45567 0.45870 0.46423 0.46832 0.47571 0.47924 0.48645 0.49440 0.49700 0.50093 0.50567 0.51060 0.51354 0.51477 0.51982 0.53174 0.53894 0.55497 0.55641 0.55764 0.55774 0.55808 0.55819 0.57373 -6.17780109e-06 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 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 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 3.63796 3.32540 1.89954 1.81765 1.87100 3.19955 1.81858 1.81802 1.88550 3.47171 1.85392 3.16164 1.83822 3.39438 1.81743 3.58129 3.56329 1.85742 1.83919 1.84380 3.24277 3.53134 1.84170 1.84298 3.12869 3.58176 3.54841 1.84016 1.84155 3.22480 3.57521 1.81755 1.88555 1.84705 1.84199 3.11029 3.55687 1.87317 1.86607 3.18523 3.33449 1.81693 1.88875 3.43309 1.84782 1.87351 3.36387 1.87913 1.81748 1.83950 3.05999 1.85573 1.61914 1.61778 2.23545 2.05497 2.04001 1.86893 1.86567 2.00566 1.94257 1.81653 1.83183 1.83931 2.90135 2.76791 1.86134 1.72224 2.02548 2.21813 2.11243 1.48589 1.97832 2.12744 1.84153 1.82993 1.90211 1.80952 2.81049 2.84392 1.82213 1.97634 2.00344 2.82122 2.84113 1.83884 1.89364 1.82124 2.91229 2.87212 1.49508 2.14843 1.89712 2.13740 1.90034 1.85640 1.84613 2.00607 1.83379 2.79267 2.20773 1.83461 1.81806 1.83577 1.89511 1.84510 2.18161 1.79941 1.58070 1.87854 2.20007 1.74926 1.93756 1.80467 1.73717 1.86806 1.93155 2.17052 1.68454 1.71017 2.18114 1.75931 2.16776 1.87295 1.88581 1.82691 1.88234 3.00480 3.03651 3.03720 3.09735 3.05221 3.17314 3.15264 3.03869 2.94528 3.06156 3.06833 3.12663 3.01307 3.08017 2.97726 3.24064 3.12503 3.13351 2.98302 3.12612 2.95462 2.95606 3.33097 2.95030 2.98180 3.34782 -1.54556 0.51319 2.50691 1.86275 -0.38160 0.23682 -2.00753 -2.07534 1.96349 0.47920 -1.45894 2.08223 0.14409 -1.79305 2.55199 2.73087 -1.65791 0.46157 2.35598 -1.89729 2.40658 0.23003 -1.74929 -1.89145 2.19468 0.39991 -1.79715 1.90729 -0.28976 0.32767 -1.60080 0.90663 -1.00540 2.69217 0.55420 -1.38226 1.05424 3.12417 -0.96423 -1.23031 2.75292 0.46776 1.57054 -0.35771 -1.23825 0.75594 -1.17456 0.95568 2.88163 -3.09482 -0.96457 0.96137 0.64318 2.84890 -1.25012 -0.82568 1.36546 0.56297 -1.61097 -0.21824 -1.80717 2.12952 1.85923 0.27030 -2.07619 1.04409 -0.73470 -2.78892 -2.88900 -0.74472 1.01171 -0.97637 0.96581 1.42627 -0.56684 -0.91076 -2.91344 0.97343 1.01148 -0.99120 2.89567 -0.92367 -3.13893 0.96634 -1.54585 0.58334 2.17110 -1.76839 0.57748 0.19468 2.53838 -1.39894 -0.87855 0.85714 2.94688 -1.96173 2.32697 0.07669 1.95909 -0.03539 -2.28567 -0.03989 -2.03437 1.99853 2.78357 1.09212 -1.21251 -1.06500 -2.75644 1.22211 0.87256 -0.81888 -3.12352 -0.93030 0.99633 -2.75922 2.94634 -1.41021 1.11743 0.86849 2.79512 -0.96043 -1.10090 0.83960 0.90278 2.84329 -3.03870 -1.09819 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00006 0.00004 0.00009 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00004 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0.00019 0.00006 0.00005 -0.00010 0.00022 0.00003 0.00007 0.00003 0.00011 -0.00007 -0.00006 0.00008 0.00021 0.00024 -0.00019 -0.00027 -0.00036 -0.00044 -0.00028 -0.00036 -0.00002 0.00006 0.00017 0.00025 -0.00001 0.00007 -0.00006 -0.00009 0.00013 0.00011 -0.00002 0.00016 -0.00010 0.00008 0.00016 0.00015 0.00006 0.00006 0.00022 0.00021 -0.00000 0.00004 -0.00006 -0.00000 0.00008 0.00014 0.00008 0.00004 -0.00005 -0.00008 0.00023 0.00025 0.00029 -0.00002 0.00012 0.00006 0.00002 -0.00019 -0.00027 -0.00019 -0.00012 -0.00019 -0.00012 0.00006 -0.00003 -0.00004 -0.00010 -0.00030 -0.00033 -0.00012 0.00005 -0.00017 0.00001 -0.00008 -0.00030 -0.00013 0.00034 0.00029 0.00027 0.00029 0.00021 0.00037 -0.00023 -0.00023 0.00020 0.00022 -0.00006 0.00006 -0.00004 -0.00012 0.00001 -0.00009 -0.00029 -0.00023 -0.00011 0.00019 -0.00000 0.00005 -0.00009 -0.00005 0.00014 0.00000 0.00003 -0.00024 -0.00018 -0.00019 0.00006 0.00010 -0.00002 0.00014 0.00018 0.00007 -0.00000 0.00004 -0.00008 -0.00004 -0.00007 -0.00003 -0.00018 -0.00021 -0.00017 -0.00008 -0.00011 -0.00007 0.00002 -0.00004 -0.00000 0.00017 0.00011 0.00015 0.00007 0.00001 0.00005 -0.00003 -0.00009 -0.00010 -0.00016 -0.00010 -0.00016 3.63787 3.32551 1.89953 1.81765 1.87101 3.19956 1.81859 1.81802 1.88549 3.47189 1.85392 3.16175 1.83822 3.39449 1.81743 3.58156 3.56336 1.85741 1.83919 1.84379 3.24299 3.53165 1.84170 1.84298 3.12879 3.58180 3.54849 1.84016 1.84155 3.22500 3.57545 1.81755 1.88554 1.84704 1.84199 3.11033 3.55703 1.87315 1.86606 3.18535 3.33461 1.81694 1.88875 3.43300 1.84782 1.87348 3.36407 1.87912 1.81748 1.83951 3.06006 1.85571 1.61929 1.61786 2.23540 2.05508 2.03982 1.86892 1.86570 2.00549 1.94255 1.81649 1.83182 1.83929 2.90139 2.76793 1.86131 1.72224 2.02558 2.21805 2.11235 1.48601 1.97844 2.12732 1.84153 1.82992 1.90212 1.80941 2.81043 2.84381 1.82213 1.97622 2.00333 2.82115 2.84110 1.83880 1.89363 1.82127 2.91225 2.87203 1.49519 2.14834 1.89726 2.13729 1.90040 1.85635 1.84614 2.00594 1.83370 2.79263 2.20761 1.83462 1.81804 1.83579 1.89519 1.84516 2.18149 1.79945 1.58078 1.87852 2.20002 1.74940 1.93747 1.80464 1.73721 1.86805 1.93153 2.17061 1.68455 1.71021 2.18113 1.75936 2.16771 1.87294 1.88576 1.82692 1.88222 3.00483 3.03659 3.03721 3.09745 3.05213 3.17310 3.15265 3.03872 2.94534 3.06151 3.06840 3.12648 3.01321 3.08019 2.97725 3.24083 3.12509 3.13357 2.98291 3.12634 2.95465 2.95613 3.33101 2.95042 2.98174 3.34776 -1.54547 0.51340 2.50715 1.86256 -0.38187 0.23646 -2.00798 -2.07561 1.96314 0.47918 -1.45889 2.08240 0.14434 -1.79306 2.55206 2.73081 -1.65799 0.46170 2.35608 -1.89731 2.40674 0.22993 -1.74921 -1.89129 2.19482 0.39997 -1.79709 1.90751 -0.28955 0.32767 -1.60076 0.90657 -1.00540 2.69225 0.55433 -1.38218 1.05428 3.12412 -0.96432 -1.23008 2.75317 0.46805 1.57053 -0.35760 -1.23819 0.75596 -1.17475 0.95541 2.88143 -3.09493 -0.96477 0.96125 0.64325 2.84888 -1.25016 -0.82578 1.36516 0.56264 -1.61109 -0.21818 -1.80734 2.12953 1.85915 0.26999 -2.07632 1.04443 -0.73441 -2.78865 -2.88871 -0.74452 1.01208 -0.97660 0.96558 1.42646 -0.56662 -0.91082 -2.91338 0.97339 1.01137 -0.99119 2.89558 -0.92397 -3.13916 0.96623 -1.54566 0.58334 2.17115 -1.76848 0.57743 0.19483 2.53838 -1.39890 -0.87878 0.85695 2.94669 -1.96167 2.32707 0.07667 1.95923 -0.03521 -2.28561 -0.03989 -2.03434 1.99846 2.78353 1.09206 -1.21255 -1.06518 -2.75665 1.22194 0.87248 -0.81899 -3.12359 -0.93028 0.99628 -2.75922 2.94651 -1.41010 1.11758 0.86856 2.79513 -0.96037 -1.10093 0.83952 0.90268 2.84313 -3.03880 -1.09835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000021 0.000846 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.159099e-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 1 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 9 13 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.9251 1.7597 1.0052 0.9619 0.9901 1.6931 0.9624 0.9621 0.9978 1.8372 0.9811 1.6731 0.9727 1.7962 0.9617 1.8951 1.8856 0.9829 0.9733 0.9757 1.716 1.8687 0.9746 0.9753 1.6556 1.8954 1.8777 0.9738 0.9745 1.7065 1.8919 0.9618 0.9978 0.9774 0.9747 1.6459 1.8822 0.9912 0.9875 1.6856 1.7645 0.9615 0.9995 1.8167 0.9778 0.9914 1.7801 0.9944 0.9618 0.9734 1.6193 0.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 13 13 43 5 5 8 7 7 8 6 1 2 2 2 11 11 15 2 2 3 15 15 16 10 14 18 18 19 17 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 26 7 7 7 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 13 43 45 43 45 45 8 27 27 8 9 9 29 6 11 15 21 15 21 21 3 13 13 16 30 30 14 23 19 25 25 38 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 92.77 92.6919 128.0818 117.7413 116.8841 107.0818 106.8952 114.9157 111.301 104.0794 104.956 105.3844 166.2353 158.5894 106.6471 98.6771 116.0512 127.0895 121.0332 85.1351 113.3495 121.8931 105.5121 104.8473 108.983 103.6781 161.0295 162.9446 104.4005 113.2359 114.7885 161.644 162.7847 105.3579 108.4976 104.3496 166.8622 164.5604 85.6616 123.0958 108.6971 122.4639 108.8816 106.3641 105.7755 114.9394 105.0682 160.0081 126.4938 105.1154 104.1671 105.1817 108.5817 105.7164 124.9973 103.0985 90.5677 107.6326 126.0547 100.225 111.014 103.4001 99.5327 107.0318 110.6699 124.3619 96.5168 97.9855 124.9699 100.8013 124.2036 107.312 108.0491 104.674 107.85 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 4 1 17 4 14 29 26 32 20 29 1 35 10 4 1 17 4 14 29 26 32 20 29 1 2 8 13 25 27 30 31 34 36 37 39 43 44 2 8 13 25 27 30 31 34 36 37 39 43 12 6 12 23 26 29 35 32 35 35 38 41 41 12 6 12 23 26 29 35 32 35 35 38 41 14 17 7 1 2 2 1 1 4 2 4 2 3 14 17 7 1 2 2 1 1 4 2 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.979 174.0189 177.4648 174.8785 181.8074 180.6328 174.1042 168.752 175.4146 175.8023 179.1426 172.6364 176.4805 170.5846 185.6748 179.0508 179.537 170.9144 179.1135 169.2871 169.3699 190.8508 169.04 170.8448 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 13 43 45 9 9 43 43 45 45 9 9 13 13 45 45 5 5 27 27 5 5 8 8 11 11 15 15 21 21 8 9 7 8 6 6 6 2 11 21 2 11 15 16 30 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 34 27 27 27 28 28 28 26 26 26 7 7 7 30 30 30 39 39 39 7 7 7 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 9 9 9 12 12 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 12 12 12 12 12 12 7 7 9 9 29 29 29 15 15 15 21 21 21 15 15 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 6 6 6 2 3 2 3 2 3 42 44 42 44 42 44 7 9 7 9 28 34 28 34 3 13 3 13 3 13 29 29 1 1 30 31 39 14 14 14 20 20 20 10 10 23 23 7 31 39 7 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 10 10 23 23 31 36 44 31 36 44 16 24 25 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 -88.5538 29.4035 143.6352 106.7278 -21.8642 13.569 -115.023 -118.908 112.5 27.456 -83.5913 119.3031 8.2558 -102.7343 146.2184 156.4675 -94.991 26.4459 134.9874 -108.7068 137.8866 13.1797 -100.2269 -108.3722 125.7457 22.9131 -102.969 109.2799 -16.6022 18.7742 -91.719 51.9463 -57.6052 154.25 31.7531 -79.1978 60.4037 179.0019 -55.2465 -70.4913 157.7305 26.8007 89.9855 -20.4954 -70.9467 43.3123 -67.2974 54.7565 165.105 -177.32 -55.266 55.0825 36.8518 163.23 -71.6268 -47.3082 78.2353 32.2557 -92.3019 -12.504 -103.5432 122.0127 106.5261 15.4869 -118.9572 59.8217 -42.0953 -159.7932 -165.5275 -42.6694 57.9667 -55.9418 55.3368 81.719 -32.4778 -52.1827 -166.9278 55.7735 57.9537 -56.7914 165.9099 -52.9225 -179.8477 55.3672 -88.5706 33.423 124.3948 -101.3215 33.0872 11.1546 145.4382 -80.1531 -50.3371 49.1103 168.8439 -112.3989 133.3255 4.394 112.2477 -2.0279 -130.9593 -2.2855 -116.5611 114.5074 159.4868 62.5741 -69.4718 -61.0197 -157.9324 70.0217 49.9941 -46.9186 -178.9645 -53.3024 57.0854 -158.0914 168.8131 -80.7991 64.0241 49.7606 160.1484 -55.0284 -63.0771 48.1058 51.7255 162.9084 -174.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0502923229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3391,2.9487,.3697;-1.5267,3.2634,.0843;-.0333,3.1037,-1.4332;3.5643,-.821,-.0173;4.5003,-.9422,-.1868;2.5837,.9735,-1.6631;1.6332,.751,-1.6843;3.2354,-.1742,-.7024;2.6334,1.7777,-1.121;-2.4398,2.9802,.3471;-2.9657,3.7788,.412;-.0818,3.6269,-.6291;.7602,3.4404,-.1614;-2.5511,.9694,-1.652;-2.674,1.7388,-1.072;-3.0148,.2459,-1.1917;-1.9805,-3.0898,-.2084;-1.3983,-2.9685,-.9775;-1.363,-3.1457,.5413;-2.4459,.6938,2.0237;-2.5109,1.5618,1.5928;-2.958,.0928,1.4567;-3.5423,-1.0164,.0347;-4.4415,-1.3488,.025;-2.9487,-1.817,-.0475;2.0217,-3.128,-.1626;2.6153,-2.3539,-.1089;1.4859,-2.9904,-.9614;-.0443,.1764,-1.2743;-.9526,.5192,-1.49;-.024,.0884,-.2897;.1555,-2.862,1.6152;.3377,-3.3466,2.422;.922,-3.0263,.9885;-.0154,-.1316,1.4189;.0149,-1.0923,1.6034;-.8968,.196,1.7452;.0501,-2.3548,-2.0456;.0195,-1.3873,-1.8237;.0413,-2.4206,-3.002;2.4006,.9458,1.9918;2.9412,.2926,1.5213;2.3699,2.221,1.0654;1.4886,.5844,1.9373;2.946,3.6358,.6504; 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0.2912544 0.2885206 0.1940779 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 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. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.62D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 1.54873843e-01 3.40267547e-01 -2.49907677e-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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000945370 -0.000412678 -0.002708519 0.000717012 0.001733972 0.000067879 0.000604910 -0.000993115 -0.003048619 -0.002241404 -0.000771397 0.003488647 0.003458663 -0.000650030 -0.000568271 0.001112130 -0.000986131 -0.001183802 -0.002948690 -0.000009810 -0.000475853 0.000908931 0.000695111 -0.001420042 -0.000269893 0.003024623 0.001155752 -0.000753670 -0.004114968 0.000140871 -0.001910131 0.002833759 0.000704633 -0.001711099 0.000807438 0.000867259 0.002176612 -0.000129611 0.000343499 0.001095135 0.000357899 -0.002146082 -0.001345356 0.002270716 0.001817007 -0.001755175 -0.001554274 0.001142774 -0.001360737 -0.000264313 0.000042536 0.002212495 -0.000270424 -0.002345058 0.002159513 -0.000589183 0.002264994 0.000533614 -0.000101633 0.002200972 -0.000986454 0.002889283 -0.001334891 -0.002111890 -0.001492872 -0.001900474 0.001186948 0.003432417 0.000652834 -0.003298412 -0.001170813 0.000001030 -0.000659189 -0.001281025 -0.000111614 -0.000108501 -0.001150021 0.000981992 0.001924986 0.001463354 -0.000436340 -0.001296100 0.000164535 -0.002975709 0.001878052 0.000616948 -0.001116953 0.000466402 -0.000312814 -0.000063092 -0.000376192 0.000559133 0.001029089 -0.002641787 0.001140950 -0.000968912 0.000393210 -0.001772659 0.002800408 0.000902422 -0.000986029 0.000713487 0.001337983 0.000581213 -0.000215625 -0.000473016 -0.001422957 0.000947033 0.000351128 -0.000459924 0.000454501 0.000020976 -0.003380010 0.003100747 0.000014047 0.002220958 -0.000917151 0.000187883 -0.000432679 -0.003452486 0.000606385 0.000932622 0.001201878 0.001724404 -0.002910089 -0.001222611 0.000732495 0.000344259 0.001136949 -0.001516955 -0.001024731 0.000333817 0.002003689 0.002575000 0.001021517 0.004114968 0.001597434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.17494080193 -1147.17494164429 -0.000000842361 -1147.17494163130 0.000000012987 -1147.17494166377 -0.000000032463 -1147.17494166397 -0.000000000207 -1147.17494166411 -0.000000000137 -1147.17494166 6 1.143479127096e+03 -5.628767154910e+03 1.880640325295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT36910S Thu Jul 18 09:15:23 2024 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.807854 0.417699 0.252910 -0.760397 0.294815 -0.623285 0.335152 0.415441 0.326404 -0.766771 0.304711 -0.624443 0.410957 -0.642802 0.331490 0.341157 -0.616009 0.337291 0.329924 -0.636371 0.354119 0.336523 -0.775191 0.303394 0.420435 -0.642931 0.378385 0.334492 -0.894192 0.461981 0.425523 -0.773760 0.306862 0.396584 -0.886739 0.426370 0.456266 -0.768438 0.427150 0.301019 -0.611759 0.311593 0.441889 0.350004 0.300402 -0.00000 -19.14182 -19.14093 -19.14053 -19.13954 -19.13758 -19.13676 -19.13540 -19.12329 -19.11891 -19.11812 -19.11772 -19.11640 -19.11480 -19.11452 -19.11057 -1.03936 -1.03612 -1.03327 -1.02874 -1.02794 -1.02612 -1.02020 -1.01645 -1.01102 -1.00613 -1.00363 -0.99878 -0.99863 -0.99528 -0.99039 -0.55911 -0.55871 -0.55651 -0.55602 -0.55333 -0.54946 -0.54852 -0.53831 -0.53537 -0.53009 -0.52962 -0.52847 -0.52743 -0.52497 -0.52283 -0.45637 -0.44815 -0.44431 -0.43816 -0.43049 -0.42166 -0.40976 -0.40031 -0.39717 -0.39395 -0.39216 -0.38175 -0.37532 -0.37432 -0.35674 -0.34090 -0.33920 -0.33871 -0.33730 -0.33526 -0.33413 -0.33311 -0.32823 -0.32337 -0.31865 -0.31720 -0.31631 -0.31361 -0.31287 -0.30632 -0.01253 0.00943 0.01433 0.02767 0.03445 0.03521 0.04749 0.06713 0.08077 0.08479 0.08815 0.09498 0.09607 0.09942 0.10577 0.11129 0.12070 0.12416 0.13221 0.13637 0.13908 0.14393 0.14763 0.15316 0.16040 0.16422 0.16512 0.16696 0.17014 0.17888 0.18381 0.19233 0.19275 0.19803 0.20133 0.20295 0.20698 0.20873 0.21029 0.21424 0.22085 0.22186 0.23064 0.23397 0.23738 0.23883 0.24224 0.24712 0.24934 0.25153 0.25760 0.26186 0.26265 0.26518 0.26994 0.27198 0.27349 0.27548 0.28103 0.28457 0.28512 0.28702 0.29108 0.29630 0.29866 0.30262 0.30547 0.30795 0.31102 0.31570 0.32018 0.32490 0.33666 0.35032 0.36294 0.36660 0.37194 0.39030 0.41137 0.42752 0.43321 0.43972 0.45044 0.45770 0.46830 0.48865 0.49624 0.50364 0.50497 0.51782 0.52173 0.52424 0.53794 0.54064 0.54330 0.55396 0.56248 0.56665 0.57205 0.58181 0.58412 0.58962 0.59527 0.60087 0.60685 0.61581 0.61770 0.62023 0.63002 0.63674 0.64941 0.65624 0.65962 0.66555 0.66969 0.67851 0.69319 0.70561 0.71460 0.75727 0.92898 0.93634 0.94850 0.95134 0.95452 0.96411 0.97518 0.98424 0.99225 0.99530 0.99877 1.00115 1.00789 1.01844 1.02008 1.03080 1.03459 1.04017 1.04400 1.04724 1.05140 1.05336 1.05885 1.06885 1.07416 1.07651 1.07838 1.08256 1.08670 1.08783 1.09204 1.09502 1.10442 1.10598 1.11470 1.11999 1.12453 1.12904 1.13861 1.14608 1.15595 1.15934 1.16666 1.19630 1.21759 1.23875 1.25993 1.26417 1.27464 1.27865 1.28760 1.29154 1.29904 1.30258 1.30949 1.31227 1.32071 1.32454 1.33011 1.33676 1.34353 1.35262 1.36411 1.36856 1.37328 1.38140 1.39341 1.39846 1.40546 1.41645 1.43329 1.43928 1.44657 1.45642 1.46120 1.46607 1.46733 1.48082 1.48852 1.49586 1.50991 1.51644 1.52173 1.52868 1.54323 1.54805 1.55515 1.56699 1.57099 1.58515 1.59112 1.59599 1.60125 1.62140 1.63098 1.63973 1.64510 1.65444 1.67559 1.68508 1.69535 1.70687 1.71187 1.72875 1.73473 1.74357 1.74547 1.75376 1.76423 1.77487 1.77908 1.78111 1.79071 1.80680 1.81240 1.81524 1.83332 1.85648 1.86267 1.90199 2.01908 2.02295 2.02682 2.03291 2.04284 2.04663 2.05168 2.16230 2.18589 2.21728 2.23254 2.23715 2.24863 2.26564 2.27965 2.29239 2.30809 2.32180 2.32890 2.33058 2.34520 2.35607 2.36262 2.37824 2.39137 2.39760 2.41469 2.43678 2.46448 2.47527 2.49682 2.50212 2.51524 2.52142 2.52276 2.53265 2.53743 2.61776 2.64251 2.65241 2.67054 2.67944 2.69220 2.70133 2.71398 2.71716 2.72298 2.73417 2.74825 2.76091 2.77333 2.78999 2.81534 2.82256 2.82661 2.84914 2.85523 2.89344 2.92604 2.94702 3.06197 3.07094 3.07351 3.08184 3.08755 3.09224 3.10723 3.10827 3.11307 3.11380 3.11779 3.12048 3.12597 3.12893 3.13533 3.14152 3.14502 3.14866 3.15593 3.15929 3.16442 3.17258 3.18148 3.18740 3.19329 3.20063 3.20747 3.21518 3.22175 3.23522 3.28700 3.29770 3.30247 3.30523 3.30788 3.31325 3.31718 3.31845 3.32650 3.33946 3.34600 3.36194 3.36604 3.37170 3.38202 3.66582 3.67231 3.69076 3.69353 3.70193 3.71457 3.72797 3.73208 3.73765 3.74949 3.75407 3.77131 3.78051 3.79215 3.79385 3.89326 3.89825 3.90270 3.90741 3.91345 3.92176 3.92915 3.93042 3.93589 3.93799 3.94757 3.95197 3.95523 3.97818 3.99635 4.99330 4.99585 5.00259 5.01131 5.01288 5.01590 5.01855 5.02314 5.03071 5.03851 5.04000 5.06016 5.07124 5.13064 5.19481 5.37143 5.38488 5.39083 5.39986 5.40852 5.41606 5.43884 5.44457 5.45849 5.46836 5.48120 5.51394 5.52296 5.53674 5.55378 5.64926 5.65671 5.65897 5.66073 5.66918 5.67173 5.67366 5.67668 5.69213 5.69950 5.72144 5.73831 5.75034 5.75857 5.77843 49.87689 49.88397 49.89257 49.89856 49.90640 49.91465 49.92180 49.92681 49.93679 49.94548 49.95073 49.95260 49.96148 49.97366 49.99563 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.788642 0.423989 0.247699 -0.747358 0.296460 -0.633342 0.336977 0.401462 0.322557 -0.756691 0.302955 -0.632637 0.404434 -0.659799 0.334600 0.339414 -0.630784 0.341847 0.342618 -0.654949 0.357920 0.337215 -0.753312 0.304241 0.402855 -0.642568 0.368612 0.335490 -0.816510 0.455458 0.393256 -0.757669 0.310227 0.385982 -0.856512 0.403686 0.447483 -0.755134 0.401778 0.304058 -0.625558 0.321180 0.432381 0.355404 0.299229 -0.00000 -3.82767003e-01 2.40320822e-01 -3.50473055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9729 0.6108 -0.8908 1.4537 -92.2161 -83.9437 -104.5832 0.8775 0.9723 0.1654 1.3649 9.6373 -11.0022 0.8775 0.9723 0.1654 -76.6277 16.0090 -26.9565 -22.5517 -1.6138 24.2904 50.7248 -2.2371 4.8678 -5.1546 -2970.1781 -2210.7608 -1067.5714 90.6696 44.4164 22.8947 13.7032 4.1552 8.5156 -867.9480 -530.2383 -827.4518 -11.1158 -52.0208 -46.8511 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.1749417 8.607E-9 5.485E-5 7.2040555,0.9740597,-8.1781152,0.4435414,0.1509632,-0.7204361 C01 [X(H30O15)] 0.1674467 0.4178619 -0.3527734 -0.000048615 -0.000004494 -0.000004566 -0.000029029 0.000078349 0.000023903 0.000007494 -0.000020756 -0.000050660 -0.000001637 -0.000079856 0.000114139 0.000042077 0.000019795 -0.000019042 0.000116921 -0.000048537 -0.000020947 -0.000040677 0.000073793 0.000051076 -0.000051601 0.000014297 -0.000081707 -0.000065131 0.000028813 -0.000022859 -0.000033561 -0.000085086 -0.000038907 -0.000018313 0.000022682 -0.000003303 0.000016511 -0.000023706 0.000109458 0.000008096 -0.000008000 -0.000061815 -0.000031378 -0.000059301 -0.000085644 0.000046549 0.000057317 0.000047189 -0.000001784 -0.000019457 0.000082484 -0.000216198 0.000050901 -0.000000696 0.000082150 0.000030418 0.000038738 0.000161425 -0.000038847 -0.000063117 -0.000099026 0.000037927 0.000068609 0.000105904 0.000037975 -0.000021245 0.000054452 -0.000085646 -0.000039142 -0.000051799 0.000081023 0.000000678 -0.000019748 -0.000021267 -0.000004957 0.000027038 -0.000036480 -0.000011589 -0.000021779 -0.000024438 0.000084872 0.000022740 0.000047882 -0.000034085 0.000004460 0.000016910 -0.000027159 0.000117146 0.000001439 -0.000063018 -0.000079962 0.000012971 -0.000048358 -0.000002229 0.000035758 0.000099547 -0.000133839 0.000040282 0.000068627 0.000030216 -0.000010206 0.000017195 0.000073378 -0.000042897 -0.000089870 0.000081281 0.000009110 0.000000324 -0.000028307 -0.000052157 0.000001874 -0.000001626 -0.000023189 0.000006512 0.000027917 -0.000043412 -0.000000917 -0.000072130 0.000010343 0.000017837 -0.000007466 -0.000011287 -0.000016456 0.000005809 -0.000020013 0.000039688 0.000018898 -0.000028914 -0.000004841 0.000008480 0.000008830 0.000032696 -0.000039429 0.000062378 -0.000097790 0.000036322 0.000008755 0.000007246 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,3.0132,.3861;-1.5659,3.3831,.0611;.0396,3.6118,-1.5055;3.6419,-.7994,-.1114;4.5756,-.9362,-.2988;2.5244,1.042,-1.6704;1.5791,.7824,-1.634;3.3056,-.1395,-.7799;2.5834,1.851,-1.1335;-2.4706,3.0604,.3013;-3.0114,3.8418,.4496;-.0609,3.8292,-.5734;.7828,3.5589,-.1479;-2.5349,.9802,-1.6212;-2.6844,1.7651,-1.0655;-3.0514,.2704,-1.1954;-1.9402,-3.0711,-.1665;-1.3468,-2.9978,-.9362;-1.3386,-3.1606,.5958;-2.4972,.7213,1.9161;-2.5398,1.5919,1.4821;-3.0312,.1279,1.3572;-3.6394,-1.0407,-.0007;-4.5318,-1.3992,-.0118;-3.0217,-1.8225,-.0544;2.0076,-3.0877,-.1138;2.6212,-2.3269,-.1095;1.4718,-2.9915,-.9224;-.0214,.0743,-1.2295;-.9084,.4661,-1.4352;-.0111,-.042,-.249;.1419,-3.0051,1.7404;.3059,-3.5598,2.5084;.9192,-3.1086,1.1206;-.0262,-.2488,1.5033;-.0286,-1.1964,1.7446;-.9063,.1211,1.7708;.0757,-2.4569,-2.066;.041,-1.4817,-1.8745;.0902,-2.5605,-3.022;2.4473,.8729,1.8911;2.9769,.2249,1.3938;2.4051,2.2477,1.0366;1.5402,.4971,1.9017;2.9745,3.687,.7082; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF1 gas EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,3.0132,.3861;-1.5659,3.3831,.0612;.0396,3.6118,-1.5055;3.6419,-.7994,-.1114;4.5756,-.9362,-.2988;2.5244,1.042,-1.6704;1.5791,.7824,-1.634;3.3056,-.1395,-.7799;2.5834,1.851,-1.1335;-2.4706,3.0604,.3013;-3.0114,3.8418,.4496;-.0609,3.8292,-.5734;.7828,3.5589,-.1479;-2.5349,.9802,-1.6212;-2.6844,1.7651,-1.0655;-3.0514,.2704,-1.1954;-1.9402,-3.0711,-.1665;-1.3468,-2.9978,-.9362;-1.3386,-3.1606,.5958;-2.4972,.7213,1.9161;-2.5398,1.5919,1.4821;-3.0312,.1279,1.3572;-3.6394,-1.0407,-.0007;-4.5318,-1.3992,-.0118;-3.0217,-1.8225,-.0544;2.0076,-3.0877,-.1138;2.6212,-2.3269,-.1095;1.4718,-2.9915,-.9224;-.0214,.0743,-1.2295;-.9084,.4661,-1.4352;-.0111,-.042,-.249;.1419,-3.0051,1.7404;.3059,-3.5598,2.5084;.9192,-3.1086,1.1206;-.0262,-.2488,1.5033;-.0286,-1.1964,1.7446;-.9063,.1211,1.7708;.0757,-2.4569,-2.066;.041,-1.4817,-1.8745;.0902,-2.5605,-3.022;2.4473,.8729,1.8911;2.9769,.2249,1.3938;2.4051,2.2477,1.0366;1.5402,.4971,1.9017;2.9745,3.687,.7082; Optimization 15-agua/ CONF1 gas Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF1/opt-b3lyp.chk" Berny optimization. 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 1 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 9 13 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.9251 1.7597 1.0052 0.9619 0.9901 1.6931 0.9624 0.9621 0.9978 1.8372 0.9811 1.6731 0.9727 1.7962 0.9617 1.8951 1.8856 0.9829 0.9733 0.9757 1.716 1.8687 0.9746 0.9753 1.6556 1.8954 1.8777 0.9738 0.9745 1.7065 1.8919 0.9618 0.9978 0.9774 0.9747 1.6459 1.8822 0.9912 0.9875 1.6856 1.7645 0.9615 0.9995 1.8167 0.9778 0.9914 1.7801 0.9944 0.9618 0.9734 1.6193 0.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 9 9 9 13 13 43 5 5 8 7 7 8 6 1 2 2 2 11 11 15 2 2 3 15 15 16 10 14 18 18 19 17 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 26 7 7 7 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 1 1 1 1 1 1 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 13 43 45 43 45 45 8 27 27 8 9 9 29 6 11 15 21 15 21 21 3 13 13 16 30 30 14 23 19 25 25 38 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 92.77 92.6919 128.0818 117.7413 116.8841 107.0818 106.8952 114.9157 111.301 104.0794 104.956 105.3844 166.2353 158.5894 106.6471 98.6771 116.0512 127.0895 121.0332 85.1351 113.3495 121.8931 105.5121 104.8473 108.983 103.6781 161.0295 162.9446 104.4005 113.2359 114.7885 161.644 162.7847 105.3579 108.4976 104.3496 166.8622 164.5604 85.6616 123.0958 108.6971 122.4639 108.8816 106.3641 105.7755 114.9394 105.0682 160.0081 126.4938 105.1154 104.1671 105.1817 108.5817 105.7164 124.9973 103.0985 90.5677 107.6326 126.0547 100.225 111.014 103.4001 99.5327 107.0318 110.6699 124.3619 96.5168 97.9855 124.9699 100.8013 124.2036 107.312 108.0491 104.674 107.85 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 1 17 4 14 29 26 32 20 29 1 35 10 4 1 17 4 14 29 26 32 20 29 1 35 2 8 13 25 27 30 31 34 36 37 39 43 44 2 8 13 25 27 30 31 34 36 37 39 43 44 12 6 12 23 26 29 35 32 35 35 38 41 41 12 6 12 23 26 29 35 32 35 35 38 41 41 14 17 7 1 2 2 1 1 4 2 4 2 3 14 17 7 1 2 2 1 1 4 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.979 174.0189 177.4648 174.8785 181.8074 180.6328 174.1042 168.752 175.4146 175.8023 179.1426 172.6364 176.4805 170.5846 185.6748 179.0508 179.537 170.9144 179.1135 169.2871 169.3699 190.8508 169.04 170.8448 191.8159 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 13 43 45 9 9 43 43 45 45 9 9 13 13 45 45 5 5 27 27 5 5 8 8 11 11 15 15 21 21 8 9 7 8 6 6 6 2 11 21 2 11 15 16 30 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 34 27 27 27 28 28 28 26 26 26 7 7 7 30 30 30 39 39 39 7 7 7 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 9 9 9 12 12 12 12 12 12 41 41 41 41 41 41 6 6 6 6 26 26 26 26 12 12 12 12 12 12 7 7 9 9 29 29 29 15 15 15 21 21 21 15 15 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 6 6 6 2 3 2 3 2 3 42 44 42 44 42 44 7 9 7 9 28 34 28 34 3 13 3 13 3 13 29 29 1 1 30 31 39 14 14 14 20 20 20 10 10 23 23 7 31 39 7 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 10 10 23 23 31 36 44 31 36 44 16 24 25 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 -88.5538 29.4035 143.6352 106.7278 -21.8642 13.569 -115.023 -118.908 112.5 27.456 -83.5913 119.3031 8.2558 -102.7343 146.2184 156.4675 -94.991 26.4459 134.9874 -108.7068 137.8866 13.1797 -100.2269 -108.3722 125.7457 22.9131 -102.969 109.2799 -16.6022 18.7742 -91.719 51.9463 -57.6052 154.25 31.7531 -79.1978 60.4037 179.0019 -55.2465 -70.4913 157.7305 26.8007 89.9855 -20.4954 -70.9467 43.3123 -67.2974 54.7565 165.105 -177.32 -55.266 55.0825 36.8518 163.23 -71.6268 -47.3082 78.2353 32.2557 -92.3019 -12.504 -103.5432 122.0127 106.5261 15.4869 -118.9572 59.8217 -42.0953 -159.7932 -165.5275 -42.6694 57.9667 -55.9418 55.3368 81.719 -32.4778 -52.1827 -166.9278 55.7735 57.9537 -56.7914 165.9099 -52.9225 -179.8477 55.3672 -88.5706 33.423 124.3948 -101.3215 33.0872 11.1546 145.4382 -80.1531 -50.3371 49.1103 168.8439 -112.3989 133.3255 4.394 112.2477 -2.0279 -130.9593 -2.2855 -116.5611 114.5074 159.4868 62.5741 -69.4718 -61.0197 -157.9324 70.0217 49.9941 -46.9186 -178.9645 -53.3024 57.0854 -158.0914 168.8131 -80.7991 64.0241 49.7606 160.1484 -55.0284 -63.0771 48.1058 51.7255 162.9084 -174.1046 -62.9217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00025 0.00026 0.00037 0.00039 0.00050 0.00055 0.00056 0.00087 0.00116 0.00158 0.00193 0.00204 0.00229 0.00234 0.00261 0.00277 0.00291 0.00335 0.00354 0.00395 0.00439 0.00479 0.00506 0.00527 0.00542 0.00593 0.00597 0.00628 0.00660 0.00677 0.00697 0.00749 0.00755 0.00802 0.00856 0.00890 0.00902 0.00928 0.00965 0.01002 0.01050 0.01060 0.01111 0.01137 0.01174 0.01176 0.01203 0.01232 0.01262 0.01277 0.01313 0.01344 0.01350 0.01433 0.01474 0.01519 0.01541 0.01587 0.01622 0.01649 0.01723 0.01785 0.01807 0.01899 0.01954 0.01985 0.02033 0.02091 0.02155 0.02211 0.02266 0.02318 0.02338 0.02433 0.02484 0.02537 0.02588 0.02630 0.02717 0.02780 0.02925 0.03145 0.03251 0.03527 0.03650 0.03925 0.04169 0.04383 0.04663 0.05154 0.05542 0.05765 0.05929 0.06018 0.06741 0.07016 0.07156 0.08183 0.33005 0.34668 0.35532 0.36498 0.38312 0.39336 0.40357 0.40599 0.40891 0.41964 0.43018 0.43661 0.44072 0.44908 0.45588 0.46027 0.46332 0.46929 0.47335 0.47696 0.48129 0.48247 0.48906 0.53847 0.53985 0.54053 0.54078 0.54095 0.54130 0.54198 Angle between quadratic step and forces= 75.21 degrees. 1 2 3 0.00311376 0.00001743 0.00000000 0.00001908 0.00000527 0.00000527 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 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 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 3.63796 3.32540 1.89954 1.81765 1.87100 3.19955 1.81858 1.81802 1.88550 3.47171 1.85392 3.16164 1.83822 3.39438 1.81743 3.58129 3.56329 1.85742 1.83919 1.84380 3.24277 3.53134 1.84170 1.84298 3.12869 3.58176 3.54841 1.84016 1.84155 3.22480 3.57521 1.81755 1.88555 1.84705 1.84199 3.11029 3.55687 1.87317 1.86607 3.18523 3.33449 1.81693 1.88875 3.43309 1.84782 1.87351 3.36387 1.87913 1.81748 1.83950 3.05999 1.85573 1.61914 1.61778 2.23545 2.05497 2.04001 1.86893 1.86567 2.00566 1.94257 1.81653 1.83183 1.83931 2.90135 2.76791 1.86134 1.72224 2.02548 2.21813 2.11243 1.48589 1.97832 2.12744 1.84153 1.82993 1.90211 1.80952 2.81049 2.84392 1.82213 1.97634 2.00344 2.82122 2.84113 1.83884 1.89364 1.82124 2.91229 2.87212 1.49508 2.14843 1.89712 2.13740 1.90034 1.85640 1.84613 2.00607 1.83379 2.79267 2.20773 1.83461 1.81806 1.83577 1.89511 1.84510 2.18161 1.79941 1.58070 1.87854 2.20007 1.74926 1.93756 1.80467 1.73717 1.86806 1.93155 2.17052 1.68454 1.71017 2.18114 1.75931 2.16776 1.87295 1.88581 1.82691 1.88234 3.00480 3.03651 3.03720 3.09735 3.05221 3.17314 3.15264 3.03869 2.94528 3.06156 3.06833 3.12663 3.01307 3.08017 2.97726 3.24064 3.12503 3.13351 2.98302 3.12612 2.95462 2.95606 3.33097 2.95030 2.98180 3.34782 -1.54556 0.51319 2.50691 1.86275 -0.38160 0.23682 -2.00753 -2.07534 1.96349 0.47920 -1.45894 2.08223 0.14409 -1.79305 2.55199 2.73087 -1.65791 0.46157 2.35598 -1.89729 2.40658 0.23003 -1.74929 -1.89145 2.19468 0.39991 -1.79715 1.90729 -0.28976 0.32767 -1.60080 0.90663 -1.00540 2.69217 0.55420 -1.38226 1.05424 3.12417 -0.96423 -1.23031 2.75292 0.46776 1.57054 -0.35771 -1.23825 0.75594 -1.17456 0.95568 2.88163 -3.09482 -0.96457 0.96137 0.64318 2.84890 -1.25012 -0.82568 1.36546 0.56297 -1.61097 -0.21824 -1.80717 2.12952 1.85923 0.27030 -2.07619 1.04409 -0.73470 -2.78892 -2.88900 -0.74472 1.01171 -0.97637 0.96581 1.42627 -0.56684 -0.91076 -2.91344 0.97343 1.01148 -0.99120 2.89567 -0.92367 -3.13893 0.96634 -1.54585 0.58334 2.17110 -1.76839 0.57748 0.19468 2.53838 -1.39894 -0.87855 0.85714 2.94688 -1.96173 2.32697 0.07669 1.95909 -0.03539 -2.28567 -0.03989 -2.03437 1.99853 2.78357 1.09212 -1.21251 -1.06500 -2.75644 1.22211 0.87256 -0.81888 -3.12352 -0.93030 0.99633 -2.75922 2.94634 -1.41021 1.11743 0.86849 2.79512 -0.96043 -1.10090 0.83960 0.90278 2.84329 -3.03870 -1.09819 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00006 0.00004 0.00009 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00004 0.00005 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00004 0.00001 0.00009 0.00007 0.00002 -0.00003 0.00002 0.00008 -0.00000 0.00005 0.00002 -0.00002 0.00004 0.00002 0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00006 0.00003 0.00002 0.00003 0.00005 -0.00002 -0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00007 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.553100 3.913837 4.607250 5.407805 7.014109 7.915926 6.844532 6.796161 4.625018 5.498908 4.606566 3.540781 2.570425 3.935826 6.469182 6.666869 6.012362 5.034700 5.636799 4.363004 3.523053 3.865649 2.550089 3.188689 3.560318 3.747403 4.783404 5.624110 4.260196 5.082995 4.959433 5.581708 0.961767 1.575752 0.000000 2.617631 5.075015 4.983484 2.869460 3.549364 3.566283 3.631569 2.982614 3.181661 5.612415 6.378890 4.594008 3.760643 6.096784 5.989327 6.334494 6.248114 6.113230 5.681582 4.946915 5.055266 5.554672 6.654981 7.582338 6.400064 4.460900 3.777733 4.878619 4.058407 4.742389 3.385412 4.514057 4.961461 4.333721 2.743581 3.230143 3.439008 5.689546 5.051209 6.440758 0.000000 3.026616 5.690941 5.338938 1.938393 2.601765 3.203369 3.381169 2.228483 3.030866 6.237712 7.059243 5.107765 4.278554 6.327785 6.361628 6.560971 6.121711 5.874447 5.542722 5.521263 5.684184 6.008943 6.879021 7.809836 6.501711 3.766437 2.982988 4.239729 3.986755 4.812114 3.420251 4.311623 4.764520 3.926943 3.042216 3.343057 3.902825 5.251610 4.713187 5.965847 0.973424 0.000000 1.005191 4.243733 3.730693 3.483253 4.078210 2.965738 3.156221 3.132065 2.213205 4.997373 5.676624 3.342814 2.398703 5.751013 5.527601 6.218127 6.972675 6.744199 6.592395 5.209199 5.008012 5.843760 6.958820 7.906925 6.870759 5.472521 4.720959 5.670801 3.968250 4.501414 3.568439 5.762761 6.348265 5.559226 3.515946 4.276225 4.003353 6.098016 5.288901 6.704513 1.619279 2.132219 0.000000 3.051829 4.622136 4.854058 3.186112 4.013820 3.745070 3.547430 3.273138 3.483350 5.021796 5.832014 4.448905 3.761512 5.408403 5.315917 5.543116 5.396491 5.348157 4.834409 4.043577 4.245069 4.618435 5.728128 6.642748 5.478840 4.139072 3.631608 4.488955 3.524481 4.138978 2.706037 3.774455 4.283702 3.741211 1.780081 2.313792 2.478663 5.158848 4.519232 5.974531 0.982011 1.547967 2.135709 0.000000 0.961858 4.596331 3.676849 4.609286 4.995144 3.585532 3.983729 4.119068 2.629728 5.496133 5.993489 3.297944 2.356384 6.565539 6.233974 7.183906 8.401805 8.127992 8.093535 6.339850 5.949399 7.011180 8.160694 9.095716 8.178683 6.892567 6.079515 7.036971 5.077587 5.481302 4.871937 7.339827 7.929605 7.111562 5.012705 5.825828 5.376355 7.338042 6.480099 7.827215 3.097778 3.529335 1.582270 3.695579 0.000000 H30O15 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.556,2.8548,.4016;-3.6093,-.9517,.0533;-3.5565,.6794,-1.5026;1.4197,3.4449,-.0995;1.7174,4.3414,-.2816;-.5918,2.6772,-1.6598;-.5015,1.7008,-1.6301;.7099,3.2336,-.7681;-1.377,2.8733,-1.1201;-3.4496,-1.9005,.2869;-4.3132,-2.2972,.4342;-3.7864,.6123,-.5705;-3.3718,1.3929,-.1406;-1.4163,-2.3151,-1.6422;-2.2142,-2.3286,-1.085;-.807,-2.9506,-1.2217;2.6793,-2.4481,-.196;2.7095,-1.846,-.9618;2.8742,-1.8765,.5698;-1.1481,-2.3467,1.8945;-2.0136,-2.2334,1.4629;-.6584,-2.9726,1.3305;.3832,-3.7669,-.0346;.5799,-4.7082,-.0523;1.2609,-3.2952,-.0868;3.3866,1.4354,-.1189;2.745,2.1726,-.1085;3.1966,.9301,-.9305;-.0837,-.0015,-1.2377;-.6251,-.8049,-1.4476;.0344,-.0183,-.2574;2.9822,-.3993,1.7239;3.5586,-.34,2.4913;3.219,.3519,1.1087;.2386,-.0809,1.4941;1.1716,-.2507,1.7325;-.2791,-.8845,1.7572;2.4238,-.3434,-2.0811;1.458,-.2081,-1.8869;2.5266,-.3408,-3.0374;-.4321,2.5481,1.9006;.2976,2.9594,1.4046;-1.7947,2.7528,1.05;-.2209,1.5891,1.9045;-3.1127,3.5674,.7294; 0.2912544 0.2885206 0.1940779 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. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.62D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17494166407 -1147.17494166 1 1.143479116468e+03 -5.628767124276e+03 1.880640305288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13733 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.33% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.71D+01 1.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 3.18D+00 1.94D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.47D-02 1.65D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 8.57D-05 1.11D-03. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-07 3.02D-05. 80 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.72D-11 5.90D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.42D-14 1.55D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.86D-15 3.48D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.82D-16 1.72D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 4.32D-15 5.79D-09. 1 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.52D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.58D-14 Solved reduced A of dimension 769 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.824 1.720 140.934 0.906 -0.360 123.082 160.088 1.777 161.898 1.091 -0.262 153.328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16082S Thu Jul 18 09:32:29 2024 -19.14182 -19.14093 -19.14053 -19.13954 -19.13758 -19.13676 -19.13540 -19.12329 -19.11891 -19.11811 -19.11772 -19.11640 -19.11480 -19.11452 -19.11057 -1.03936 -1.03612 -1.03327 -1.02874 -1.02794 -1.02612 -1.02020 -1.01645 -1.01102 -1.00613 -1.00363 -0.99878 -0.99863 -0.99528 -0.99039 -0.55911 -0.55871 -0.55651 -0.55602 -0.55333 -0.54946 -0.54852 -0.53831 -0.53537 -0.53009 -0.52962 -0.52847 -0.52743 -0.52497 -0.52283 -0.45637 -0.44815 -0.44431 -0.43816 -0.43049 -0.42166 -0.40976 -0.40031 -0.39717 -0.39395 -0.39216 -0.38175 -0.37532 -0.37432 -0.35674 -0.34090 -0.33920 -0.33871 -0.33730 -0.33526 -0.33413 -0.33311 -0.32823 -0.32337 -0.31865 -0.31720 -0.31631 -0.31361 -0.31287 -0.30632 -0.01253 0.00943 0.01433 0.02767 0.03445 0.03521 0.04749 0.06713 0.08077 0.08479 0.08815 0.09498 0.09607 0.09942 0.10577 0.11129 0.12070 0.12416 0.13221 0.13637 0.13908 0.14393 0.14763 0.15316 0.16040 0.16422 0.16512 0.16696 0.17014 0.17888 0.18381 0.19233 0.19275 0.19803 0.20133 0.20295 0.20698 0.20873 0.21029 0.21424 0.22085 0.22186 0.23064 0.23397 0.23738 0.23883 0.24224 0.24712 0.24934 0.25153 0.25760 0.26186 0.26265 0.26518 0.26994 0.27198 0.27349 0.27548 0.28103 0.28457 0.28512 0.28702 0.29108 0.29630 0.29866 0.30262 0.30547 0.30795 0.31102 0.31570 0.32018 0.32490 0.33666 0.35032 0.36294 0.36660 0.37194 0.39030 0.41137 0.42752 0.43321 0.43972 0.45044 0.45770 0.46830 0.48865 0.49624 0.50364 0.50497 0.51782 0.52173 0.52424 0.53794 0.54064 0.54330 0.55396 0.56248 0.56665 0.57205 0.58181 0.58412 0.58962 0.59527 0.60087 0.60685 0.61581 0.61770 0.62023 0.63002 0.63674 0.64941 0.65624 0.65962 0.66555 0.66969 0.67851 0.69319 0.70561 0.71460 0.75727 0.92898 0.93634 0.94850 0.95134 0.95452 0.96411 0.97518 0.98424 0.99225 0.99530 0.99877 1.00115 1.00789 1.01844 1.02008 1.03080 1.03459 1.04017 1.04400 1.04724 1.05140 1.05336 1.05885 1.06885 1.07416 1.07651 1.07838 1.08256 1.08670 1.08783 1.09204 1.09502 1.10442 1.10598 1.11470 1.11999 1.12453 1.12904 1.13861 1.14608 1.15595 1.15934 1.16666 1.19630 1.21759 1.23875 1.25993 1.26417 1.27464 1.27865 1.28760 1.29154 1.29904 1.30258 1.30949 1.31227 1.32071 1.32454 1.33011 1.33676 1.34353 1.35262 1.36411 1.36856 1.37328 1.38140 1.39341 1.39846 1.40546 1.41645 1.43329 1.43928 1.44657 1.45642 1.46120 1.46607 1.46733 1.48082 1.48852 1.49586 1.50991 1.51644 1.52173 1.52868 1.54323 1.54805 1.55515 1.56699 1.57099 1.58515 1.59112 1.59599 1.60125 1.62140 1.63098 1.63973 1.64510 1.65444 1.67559 1.68508 1.69535 1.70687 1.71187 1.72875 1.73473 1.74357 1.74547 1.75376 1.76423 1.77487 1.77908 1.78111 1.79071 1.80680 1.81240 1.81524 1.83332 1.85648 1.86267 1.90199 2.01908 2.02295 2.02682 2.03291 2.04284 2.04663 2.05168 2.16230 2.18589 2.21728 2.23254 2.23715 2.24863 2.26564 2.27965 2.29239 2.30809 2.32180 2.32890 2.33058 2.34520 2.35607 2.36262 2.37824 2.39137 2.39760 2.41469 2.43678 2.46448 2.47527 2.49682 2.50212 2.51524 2.52142 2.52276 2.53265 2.53743 2.61776 2.64251 2.65241 2.67054 2.67944 2.69220 2.70133 2.71398 2.71716 2.72298 2.73417 2.74825 2.76091 2.77333 2.78999 2.81534 2.82256 2.82661 2.84914 2.85523 2.89344 2.92604 2.94702 3.06197 3.07094 3.07351 3.08184 3.08755 3.09224 3.10723 3.10827 3.11307 3.11380 3.11779 3.12048 3.12597 3.12893 3.13533 3.14152 3.14502 3.14866 3.15593 3.15929 3.16442 3.17258 3.18148 3.18740 3.19329 3.20063 3.20747 3.21518 3.22175 3.23522 3.28700 3.29770 3.30247 3.30523 3.30788 3.31325 3.31718 3.31845 3.32650 3.33946 3.34600 3.36194 3.36604 3.37170 3.38202 3.66582 3.67231 3.69076 3.69353 3.70193 3.71457 3.72797 3.73208 3.73765 3.74949 3.75407 3.77131 3.78051 3.79215 3.79385 3.89326 3.89825 3.90270 3.90741 3.91345 3.92176 3.92915 3.93042 3.93589 3.93799 3.94757 3.95197 3.95523 3.97818 3.99635 4.99330 4.99585 5.00259 5.01131 5.01288 5.01590 5.01855 5.02314 5.03071 5.03851 5.04000 5.06016 5.07124 5.13064 5.19481 5.37143 5.38488 5.39083 5.39986 5.40852 5.41606 5.43884 5.44457 5.45849 5.46836 5.48120 5.51394 5.52296 5.53674 5.55378 5.64926 5.65671 5.65897 5.66074 5.66918 5.67173 5.67366 5.67668 5.69213 5.69950 5.72144 5.73831 5.75034 5.75857 5.77843 49.87689 49.88397 49.89257 49.89856 49.90640 49.91465 49.92180 49.92681 49.93679 49.94548 49.95073 49.95260 49.96148 49.97366 49.99563 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.788642 0.423989 0.247699 -0.747358 0.296460 -0.633341 0.336977 0.401462 0.322557 -0.756691 0.302955 -0.632637 0.404434 -0.659799 0.334600 0.339414 -0.630784 0.341847 0.342618 -0.654949 0.357920 0.337215 -0.753312 0.304241 0.402855 -0.642568 0.368612 0.335490 -0.816510 0.455457 0.393256 -0.757669 0.310227 0.385982 -0.856511 0.403685 0.447482 -0.755134 0.401778 0.304058 -0.625558 0.321180 0.432381 0.355404 0.299229 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.057032 -0.049437 0.026192 -0.029747 0.019495 0.014215 0.053681 0.040186 -0.046217 0.061535 0.032203 -0.061460 -0.005343 -0.049298 0.051026 -0.00000 -3.82766733e-01 2.40321159e-01 -3.50473837e-01 1.39824148e+02 1.72010548e+00 1.40934226e+02 9.06130814e-01 -3.59849624e-01 1.23082151e+02 -2.1347 -0.0006 0.0009 0.0009 2.2528 3.9027 32.5906 39.1471 51.5673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5877 39.1464 51.5665 58.5668 61.6714 62.9013 64.9488 68.1154 74.7345 80.1665 81.9603 83.3049 94.1968 97.0017 103.1035 105.7416 153.8295 165.3413 176.4011 179.5038 181.1716 183.4566 187.0633 196.0341 201.3087 202.4725 214.0819 227.4658 231.3169 244.6436 253.2659 264.8730 275.2976 298.9243 305.0207 309.1257 311.0469 321.9807 325.7706 331.3000 334.0376 334.6061 344.8987 347.0180 350.9986 356.1210 459.1962 471.2151 478.4840 480.1839 496.9117 507.7996 510.6031 531.5016 569.2084 579.1695 592.6840 594.4594 610.9656 632.5103 649.1453 669.7380 680.5735 699.7724 716.7110 723.6676 729.1365 751.8888 768.7683 799.0138 810.6752 822.0712 845.3050 857.1327 903.2128 942.4904 959.3892 972.4067 1000.6239 1028.8509 1033.2460 1055.9901 1104.9484 1145.0423 1642.1215 1646.5960 1655.0287 1657.3106 1663.7615 1666.6841 1668.3295 1684.6345 1699.2978 1707.3154 1709.5615 1718.0420 1724.5258 1735.4063 1744.7829 3029.7654 3132.0581 3167.2273 3176.2502 3218.6227 3264.6843 3304.7387 3342.9205 3387.1181 3476.7091 3495.5143 3524.7680 3567.9236 3572.1538 3598.6149 3614.0268 3626.6200 3630.1156 3643.2056 3661.8565 3669.2264 3674.0903 3692.1012 3871.7959 3875.1147 3878.0017 3878.8733 3880.3146 3881.4571 3884.0161 4.7124 5.6991 5.9905 6.3309 5.9092 5.7726 6.0185 6.1645 6.2157 6.4502 6.3539 6.5086 6.8583 6.7715 6.9134 6.8868 5.7223 5.2789 5.3197 5.0623 5.6190 5.0898 5.6317 5.4023 5.5367 5.3867 5.4863 5.3621 5.5452 5.1873 1.1783 5.4989 5.3713 4.9207 2.1161 1.4349 1.9221 4.1682 5.0434 1.7832 1.8259 1.7028 1.2237 1.4970 2.0428 2.5321 1.0523 1.0634 1.0722 1.0486 1.0607 1.0517 1.0646 1.0414 1.0287 1.0290 1.0525 1.0300 1.0444 1.0405 1.0473 1.0452 1.0471 1.0546 1.0603 1.0492 1.0479 1.0692 1.0662 1.0726 1.0723 1.0609 1.0697 1.0635 1.0476 1.0621 1.0532 1.0417 1.0478 1.0425 1.0437 1.0438 1.0462 1.0388 1.0790 1.0729 1.0735 1.0711 1.0716 1.0721 1.0709 1.0715 1.0700 1.0656 1.0688 1.0656 1.0668 1.0648 1.0612 1.0703 1.0679 1.0678 1.0679 1.0645 1.0712 1.0674 1.0646 1.0684 1.0628 1.0665 1.0583 1.0561 1.0581 1.0543 1.0524 1.0524 1.0715 1.0764 1.0746 1.0751 1.0691 1.0814 1.0670 1.0660 1.0658 1.0659 1.0664 1.0665 1.0662 0.0029 0.0051 0.0094 0.0128 0.0132 0.0135 0.0150 0.0169 0.0205 0.0244 0.0251 0.0266 0.0359 0.0375 0.0433 0.0454 0.0798 0.0850 0.0975 0.0961 0.1087 0.1009 0.1161 0.1223 0.1322 0.1301 0.1481 0.1635 0.1748 0.1829 0.0445 0.2273 0.2398 0.2591 0.1160 0.0808 0.1096 0.2546 0.3154 0.1153 0.1200 0.1123 0.0858 0.1062 0.1483 0.1892 0.1307 0.1391 0.1446 0.1425 0.1543 0.1598 0.1635 0.1733 0.1964 0.2034 0.2178 0.2144 0.2297 0.2453 0.2600 0.2762 0.2858 0.3043 0.3209 0.3237 0.3282 0.3561 0.3712 0.4035 0.4152 0.4224 0.4503 0.4604 0.5035 0.5558 0.5712 0.5803 0.6181 0.6502 0.6565 0.6858 0.7525 0.8025 1.7142 1.7140 1.7325 1.7334 1.7476 1.7547 1.7562 1.7917 1.8205 1.8301 1.8404 1.8531 1.8693 1.8894 1.9034 5.7888 6.1722 6.3113 6.3478 6.4972 6.7269 6.8685 7.0092 7.2220 7.5693 7.6778 7.7466 7.9213 7.9549 8.0445 8.0985 8.1549 8.3193 8.4175 8.4899 8.5278 8.5033 8.6856 9.4245 9.4317 9.4437 9.4484 9.4604 9.4672 9.4762 1.4987 0.3336 0.0476 0.8184 2.1909 0.1951 1.9285 0.1073 0.2607 1.0916 1.8505 0.3778 0.3798 2.4581 2.3395 2.3779 4.4177 6.4333 1.8071 4.5219 2.2291 4.5416 2.6344 10.7187 15.8351 10.2793 17.5880 3.6854 7.9533 42.9046 110.8984 23.4778 28.4640 14.2164 28.8161 51.0152 14.6893 12.6918 39.1963 30.5390 17.8702 83.4342 69.7326 91.2965 41.5147 48.3228 16.3669 4.1380 32.5398 32.1991 48.3502 32.2319 52.0673 14.3650 65.5145 33.8174 11.8070 91.5392 16.3684 11.8193 47.8376 32.4016 60.7148 45.0400 298.2587 129.7440 97.6055 104.1290 103.5414 108.3547 383.7388 329.2336 290.4826 339.2110 47.1453 26.6237 57.2152 153.5028 116.6383 43.3624 206.3875 50.3976 137.0619 42.3120 143.4145 99.4043 34.1239 147.7050 47.6714 46.6819 62.4841 128.1174 15.3695 28.5101 35.7327 39.9816 41.9816 23.4365 9.0853 923.6639 868.2099 667.9448 360.0695 2599.6132 394.6355 128.3334 3069.6678 1121.9639 443.2573 586.7427 391.1047 101.4604 648.7167 366.0179 510.8280 106.3825 262.0319 49.5199 740.6299 571.9971 491.8458 1133.6288 73.8138 63.0449 62.1447 59.3578 70.8760 65.4386 62.9810 0.02 0.00 -0.06 0.07 -0.04 0.03 0.66 -0.24 -0.13 0.02 0.03 0.08 0.03 0.03 0.11 0.06 0.05 0.01 0.03 0.05 0.01 0.04 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF1 gas Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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0.2912544 0.2885206 0.1940779 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. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.62D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17494166402 -1147.17494166 1 1.143479131848e+03 -5.628767124663e+03 1.880640290296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT151.500S Thu Jul 18 09:32:39 2024 -19.14182 -19.14093 -19.14053 -19.13954 -19.13758 -19.13676 -19.13540 -19.12329 -19.11891 -19.11812 -19.11772 -19.11640 -19.11480 -19.11452 -19.11057 -1.03936 -1.03612 -1.03327 -1.02874 -1.02794 -1.02612 -1.02020 -1.01645 -1.01102 -1.00613 -1.00363 -0.99878 -0.99863 -0.99528 -0.99039 -0.55911 -0.55871 -0.55651 -0.55602 -0.55333 -0.54946 -0.54852 -0.53831 -0.53537 -0.53009 -0.52962 -0.52847 -0.52743 -0.52497 -0.52283 -0.45637 -0.44815 -0.44431 -0.43816 -0.43049 -0.42166 -0.40976 -0.40031 -0.39717 -0.39395 -0.39216 -0.38175 -0.37532 -0.37432 -0.35674 -0.34090 -0.33920 -0.33871 -0.33730 -0.33526 -0.33413 -0.33311 -0.32823 -0.32337 -0.31865 -0.31720 -0.31631 -0.31361 -0.31287 -0.30632 -0.01253 0.00943 0.01433 0.02767 0.03445 0.03521 0.04749 0.06713 0.08077 0.08479 0.08815 0.09498 0.09607 0.09942 0.10577 0.11129 0.12070 0.12416 0.13221 0.13637 0.13908 0.14393 0.14763 0.15316 0.16040 0.16422 0.16512 0.16696 0.17014 0.17888 0.18381 0.19233 0.19275 0.19803 0.20133 0.20295 0.20698 0.20873 0.21029 0.21424 0.22085 0.22186 0.23064 0.23397 0.23738 0.23883 0.24224 0.24712 0.24934 0.25153 0.25760 0.26186 0.26265 0.26518 0.26994 0.27198 0.27349 0.27548 0.28103 0.28457 0.28512 0.28702 0.29108 0.29630 0.29866 0.30262 0.30547 0.30795 0.31102 0.31570 0.32018 0.32490 0.33666 0.35032 0.36294 0.36660 0.37194 0.39030 0.41137 0.42752 0.43321 0.43972 0.45044 0.45770 0.46830 0.48865 0.49624 0.50364 0.50497 0.51782 0.52173 0.52424 0.53794 0.54064 0.54330 0.55396 0.56248 0.56665 0.57205 0.58181 0.58412 0.58962 0.59527 0.60087 0.60685 0.61581 0.61770 0.62023 0.63002 0.63674 0.64941 0.65624 0.65962 0.66555 0.66969 0.67851 0.69319 0.70561 0.71460 0.75727 0.92898 0.93634 0.94850 0.95134 0.95452 0.96411 0.97518 0.98424 0.99225 0.99530 0.99877 1.00115 1.00789 1.01844 1.02008 1.03080 1.03459 1.04017 1.04400 1.04724 1.05140 1.05336 1.05885 1.06885 1.07416 1.07651 1.07838 1.08256 1.08670 1.08783 1.09204 1.09502 1.10442 1.10598 1.11470 1.11999 1.12453 1.12904 1.13861 1.14608 1.15595 1.15934 1.16666 1.19630 1.21759 1.23875 1.25993 1.26417 1.27464 1.27865 1.28760 1.29154 1.29904 1.30258 1.30949 1.31227 1.32071 1.32454 1.33011 1.33676 1.34353 1.35262 1.36411 1.36856 1.37328 1.38140 1.39341 1.39846 1.40546 1.41645 1.43329 1.43928 1.44657 1.45642 1.46120 1.46607 1.46733 1.48082 1.48852 1.49586 1.50991 1.51644 1.52173 1.52868 1.54323 1.54805 1.55515 1.56699 1.57099 1.58515 1.59112 1.59599 1.60125 1.62140 1.63098 1.63973 1.64510 1.65444 1.67559 1.68508 1.69535 1.70687 1.71187 1.72875 1.73473 1.74357 1.74547 1.75376 1.76423 1.77487 1.77908 1.78111 1.79071 1.80680 1.81240 1.81524 1.83332 1.85648 1.86267 1.90199 2.01908 2.02295 2.02682 2.03291 2.04284 2.04663 2.05168 2.16230 2.18589 2.21728 2.23254 2.23715 2.24863 2.26564 2.27965 2.29239 2.30809 2.32180 2.32890 2.33058 2.34520 2.35607 2.36262 2.37824 2.39137 2.39760 2.41469 2.43678 2.46448 2.47527 2.49682 2.50212 2.51524 2.52142 2.52276 2.53265 2.53743 2.61776 2.64251 2.65241 2.67054 2.67944 2.69220 2.70133 2.71398 2.71716 2.72298 2.73417 2.74825 2.76091 2.77333 2.78999 2.81534 2.82256 2.82661 2.84914 2.85523 2.89344 2.92604 2.94702 3.06197 3.07094 3.07351 3.08184 3.08755 3.09224 3.10723 3.10827 3.11307 3.11380 3.11779 3.12048 3.12597 3.12893 3.13533 3.14152 3.14502 3.14866 3.15593 3.15929 3.16442 3.17258 3.18148 3.18740 3.19329 3.20063 3.20747 3.21518 3.22175 3.23522 3.28700 3.29770 3.30247 3.30523 3.30788 3.31325 3.31718 3.31845 3.32650 3.33946 3.34600 3.36194 3.36604 3.37170 3.38202 3.66582 3.67231 3.69076 3.69353 3.70193 3.71457 3.72797 3.73208 3.73765 3.74949 3.75407 3.77131 3.78051 3.79215 3.79385 3.89326 3.89825 3.90270 3.90741 3.91345 3.92176 3.92915 3.93042 3.93589 3.93799 3.94757 3.95197 3.95523 3.97818 3.99635 4.99330 4.99585 5.00259 5.01131 5.01288 5.01590 5.01855 5.02314 5.03071 5.03851 5.04000 5.06016 5.07124 5.13064 5.19481 5.37143 5.38488 5.39083 5.39986 5.40852 5.41606 5.43884 5.44457 5.45849 5.46836 5.48120 5.51394 5.52296 5.53674 5.55378 5.64926 5.65671 5.65897 5.66073 5.66918 5.67173 5.67366 5.67668 5.69213 5.69950 5.72144 5.73831 5.75034 5.75857 5.77843 49.87689 49.88397 49.89257 49.89856 49.90640 49.91465 49.92180 49.92681 49.93679 49.94548 49.95073 49.95260 49.96148 49.97366 49.99563 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.788642 0.423989 0.247699 -0.747358 0.296460 -0.633342 0.336977 0.401462 0.322557 -0.756691 0.302955 -0.632637 0.404434 -0.659799 0.334600 0.339414 -0.630784 0.341847 0.342618 -0.654949 0.357920 0.337215 -0.753312 0.304241 0.402855 -0.642568 0.368612 0.335490 -0.816510 0.455458 0.393256 -0.757669 0.310227 0.385982 -0.856512 0.403686 0.447483 -0.755134 0.401778 0.304058 -0.625558 0.321180 0.432381 0.355404 0.299229 -0.00000 -0.9729 0.6108 -0.8908 1.4537 -92.2161 -83.9437 -104.5832 0.8775 0.9723 0.1654 1.3649 9.6374 -11.0022 0.8775 0.9723 0.1654 -76.6277 16.0089 -26.9565 -22.5517 -1.6138 24.2904 50.7248 -2.2371 4.8678 -5.1546 -2970.1783 -2210.7609 -1067.5713 90.6696 44.4164 22.8947 13.7032 4.1552 8.5156 -867.9480 -530.2383 -827.4518 -11.1158 -52.0208 -46.8511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1749417 RMSD=3.227e-09 Dipole=0.1674462,0.4178616,-0.3527731 Quadrupole=7.2040582,0.9740569,-8.1781151,0.4435421,0.150965,-0.7204358 PG=C01 [X(H30O15)] 0 2.3682964902 3.0132228683 0.3861315782 0 -1.5659268378 3.3830606459 0.0611495713 0 0.0396247837 3.6118131722 -1.5054617895 0 3.6419489261 -0.7994315145 -0.1114066075 0 4.575610583 -0.9361513114 -0.2988339941 0 2.5244267718 1.0420233388 -1.6703588152 0 1.5790605791 0.7823540438 -1.6339989469 0 3.3055858494 -0.1395390554 -0.7799371906 0 2.583383306 1.8510238699 -1.1334510094 0 -2.4706463567 3.0604248967 0.3012991868 0 -3.0114370343 3.841769731 0.4495898575 0 -0.0609443554 3.8292288096 -0.5733996174 0 0.7828340148 3.5588992207 -0.1478857249 0 -2.5349354361 0.9802379997 -1.6212054374 0 -2.6844075191 1.7651214639 -1.0654616068 0 -3.0514159784 0.2703643082 -1.1954012811 0 -1.9401612982 -3.0710564721 -0.1665237812 0 -1.3468158623 -2.9977937528 -0.9361920507 0 -1.3385698247 -3.1606330593 0.5958444036 0 -2.497181663 0.7212772758 1.9161156109 0 -2.5397860229 1.5919329082 1.4820969047 0 -3.031182033 0.1278696708 1.3572074617 0 -3.6393562775 -1.0407413482 -0.0006728046 0 -4.5317984795 -1.3991996281 -0.0117756577 0 -3.0217049717 -1.8225377022 -0.0543752761 0 2.0075839725 -3.0877034069 -0.1138316993 0 2.6211645998 -2.3268868094 -0.1094866349 0 1.4718341135 -2.9914619259 -0.9224277309 0 -0.0213960238 0.0742716186 -1.2295204404 0 -0.9083671875 0.4661127811 -1.4351732667 0 -0.0111257511 -0.042033216 -0.2489649623 0 0.1418863826 -3.0050728307 1.7403749845 0 0.3058671419 -3.5598076429 2.5083727503 0 0.9191746757 -3.1085634061 1.1206292944 0 -0.0262447285 -0.2487946715 1.5033483069 0 -0.0286063001 -1.1963839546 1.7446068233 0 -0.9063267309 0.1211364954 1.7707669644 0 0.0756765411 -2.4569023393 -2.0659883397 0 0.0410038328 -1.4817319073 -1.8745331115 0 0.0902251779 -2.5605205971 -3.0220466849 0 2.4473452827 0.8729242433 1.8910786618 0 2.9768655805 0.224925696 1.3938255977 0 2.4050725148 2.24774483 1.0365935241 0 1.5401517699 0.4971162743 1.9017310695 0 2.9744701683 3.6870209932 0.7081885667 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readpop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF1 gas Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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0.2912544 0.2885206 0.1940779 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. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.62D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17494166402 -1147.17494166 1 1.143479131848e+03 -5.628767124663e+03 1.880640290296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT18696.800S Thu Jul 18 09:53:42 2024 -19.14182 -19.14093 -19.14053 -19.13954 -19.13758 -19.13676 -19.13540 -19.12329 -19.11891 -19.11812 -19.11772 -19.11640 -19.11480 -19.11452 -19.11057 -1.03936 -1.03612 -1.03327 -1.02874 -1.02794 -1.02612 -1.02020 -1.01645 -1.01102 -1.00613 -1.00363 -0.99878 -0.99863 -0.99528 -0.99039 -0.55911 -0.55871 -0.55651 -0.55602 -0.55333 -0.54946 -0.54852 -0.53831 -0.53537 -0.53009 -0.52962 -0.52847 -0.52743 -0.52497 -0.52283 -0.45637 -0.44815 -0.44431 -0.43816 -0.43049 -0.42166 -0.40976 -0.40031 -0.39717 -0.39395 -0.39216 -0.38175 -0.37532 -0.37432 -0.35674 -0.34090 -0.33920 -0.33871 -0.33730 -0.33526 -0.33413 -0.33311 -0.32823 -0.32337 -0.31865 -0.31720 -0.31631 -0.31361 -0.31287 -0.30632 -0.01253 0.00943 0.01433 0.02767 0.03445 0.03521 0.04749 0.06713 0.08077 0.08479 0.08815 0.09498 0.09607 0.09942 0.10577 0.11129 0.12070 0.12416 0.13221 0.13637 0.13908 0.14393 0.14763 0.15316 0.16040 0.16422 0.16512 0.16696 0.17014 0.17888 0.18381 0.19233 0.19275 0.19803 0.20133 0.20295 0.20698 0.20873 0.21029 0.21424 0.22085 0.22186 0.23064 0.23397 0.23738 0.23883 0.24224 0.24712 0.24934 0.25153 0.25760 0.26186 0.26265 0.26518 0.26994 0.27198 0.27349 0.27548 0.28103 0.28457 0.28512 0.28702 0.29108 0.29630 0.29866 0.30262 0.30547 0.30795 0.31102 0.31570 0.32018 0.32490 0.33666 0.35032 0.36294 0.36660 0.37194 0.39030 0.41137 0.42752 0.43321 0.43972 0.45044 0.45770 0.46830 0.48865 0.49624 0.50364 0.50497 0.51782 0.52173 0.52424 0.53794 0.54064 0.54330 0.55396 0.56248 0.56665 0.57205 0.58181 0.58412 0.58962 0.59527 0.60087 0.60685 0.61581 0.61770 0.62023 0.63002 0.63674 0.64941 0.65624 0.65962 0.66555 0.66969 0.67851 0.69319 0.70561 0.71460 0.75727 0.92898 0.93634 0.94850 0.95134 0.95452 0.96411 0.97518 0.98424 0.99225 0.99530 0.99877 1.00115 1.00789 1.01844 1.02008 1.03080 1.03459 1.04017 1.04400 1.04724 1.05140 1.05336 1.05885 1.06885 1.07416 1.07651 1.07838 1.08256 1.08670 1.08783 1.09204 1.09502 1.10442 1.10598 1.11470 1.11999 1.12453 1.12904 1.13861 1.14608 1.15595 1.15934 1.16666 1.19630 1.21759 1.23875 1.25993 1.26417 1.27464 1.27865 1.28760 1.29154 1.29904 1.30258 1.30949 1.31227 1.32071 1.32454 1.33011 1.33676 1.34353 1.35262 1.36411 1.36856 1.37328 1.38140 1.39341 1.39846 1.40546 1.41645 1.43329 1.43928 1.44657 1.45642 1.46120 1.46607 1.46733 1.48082 1.48852 1.49586 1.50991 1.51644 1.52173 1.52868 1.54323 1.54805 1.55515 1.56699 1.57099 1.58515 1.59112 1.59599 1.60125 1.62140 1.63098 1.63973 1.64510 1.65444 1.67559 1.68508 1.69535 1.70687 1.71187 1.72875 1.73473 1.74357 1.74547 1.75376 1.76423 1.77487 1.77908 1.78111 1.79071 1.80680 1.81240 1.81524 1.83332 1.85648 1.86267 1.90199 2.01908 2.02295 2.02682 2.03291 2.04284 2.04663 2.05168 2.16230 2.18589 2.21728 2.23254 2.23715 2.24863 2.26564 2.27965 2.29239 2.30809 2.32180 2.32890 2.33058 2.34520 2.35607 2.36262 2.37824 2.39137 2.39760 2.41469 2.43678 2.46448 2.47527 2.49682 2.50212 2.51524 2.52142 2.52276 2.53265 2.53743 2.61776 2.64251 2.65241 2.67054 2.67944 2.69220 2.70133 2.71398 2.71716 2.72298 2.73417 2.74825 2.76091 2.77333 2.78999 2.81534 2.82256 2.82661 2.84914 2.85523 2.89344 2.92604 2.94702 3.06197 3.07094 3.07351 3.08184 3.08755 3.09224 3.10723 3.10827 3.11307 3.11380 3.11779 3.12048 3.12597 3.12893 3.13533 3.14152 3.14502 3.14866 3.15593 3.15929 3.16442 3.17258 3.18148 3.18740 3.19329 3.20063 3.20747 3.21518 3.22175 3.23522 3.28700 3.29770 3.30247 3.30523 3.30788 3.31325 3.31718 3.31845 3.32650 3.33946 3.34600 3.36194 3.36604 3.37170 3.38202 3.66582 3.67231 3.69076 3.69353 3.70193 3.71457 3.72797 3.73208 3.73765 3.74949 3.75407 3.77131 3.78051 3.79215 3.79385 3.89326 3.89825 3.90270 3.90741 3.91345 3.92176 3.92915 3.93042 3.93589 3.93799 3.94757 3.95197 3.95523 3.97818 3.99635 4.99330 4.99585 5.00259 5.01131 5.01288 5.01590 5.01855 5.02314 5.03071 5.03851 5.04000 5.06016 5.07124 5.13064 5.19481 5.37143 5.38488 5.39083 5.39986 5.40852 5.41606 5.43884 5.44457 5.45849 5.46836 5.48120 5.51394 5.52296 5.53674 5.55378 5.64926 5.65671 5.65897 5.66073 5.66918 5.67173 5.67366 5.67668 5.69213 5.69950 5.72144 5.73831 5.75034 5.75857 5.77843 49.87689 49.88397 49.89257 49.89856 49.90640 49.91465 49.92180 49.92681 49.93679 49.94548 49.95073 49.95260 49.96148 49.97366 49.99563 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.788642 0.423989 0.247699 -0.747358 0.296460 -0.633342 0.336977 0.401462 0.322557 -0.756691 0.302955 -0.632637 0.404434 -0.659799 0.334600 0.339414 -0.630784 0.341847 0.342618 -0.654949 0.357920 0.337215 -0.753312 0.304241 0.402855 -0.642568 0.368612 0.335490 -0.816510 0.455458 0.393256 -0.757669 0.310227 0.385982 -0.856512 0.403686 0.447483 -0.755134 0.401778 0.304058 -0.625558 0.321180 0.432381 0.355404 0.299229 -0.00000 -0.9729 0.6108 -0.8908 1.4537 -92.2161 -83.9437 -104.5832 0.8775 0.9723 0.1654 1.3649 9.6374 -11.0022 0.8775 0.9723 0.1654 -76.6277 16.0089 -26.9565 -22.5517 -1.6138 24.2904 50.7248 -2.2371 4.8678 -5.1546 -2970.1783 -2210.7609 -1067.5713 90.6696 44.4164 22.8947 13.7032 4.1552 8.5156 -867.9480 -530.2383 -827.4518 -11.1158 -52.0208 -46.8511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1749417 RMSD=3.227e-09 Dipole=0.1674462,0.4178616,-0.3527731 Quadrupole=7.2040582,0.9740569,-8.1781151,0.4435421,0.150965,-0.7204358 PG=C01 [X(H30O15)] 0 2.3682964902 3.0132228683 0.3861315782 0 -1.5659268378 3.3830606459 0.0611495713 0 0.0396247837 3.6118131722 -1.5054617895 0 3.6419489261 -0.7994315145 -0.1114066075 0 4.575610583 -0.9361513114 -0.2988339941 0 2.5244267718 1.0420233388 -1.6703588152 0 1.5790605791 0.7823540438 -1.6339989469 0 3.3055858494 -0.1395390554 -0.7799371906 0 2.583383306 1.8510238699 -1.1334510094 0 -2.4706463567 3.0604248967 0.3012991868 0 -3.0114370343 3.841769731 0.4495898575 0 -0.0609443554 3.8292288096 -0.5733996174 0 0.7828340148 3.5588992207 -0.1478857249 0 -2.5349354361 0.9802379997 -1.6212054374 0 -2.6844075191 1.7651214639 -1.0654616068 0 -3.0514159784 0.2703643082 -1.1954012811 0 -1.9401612982 -3.0710564721 -0.1665237812 0 -1.3468158623 -2.9977937528 -0.9361920507 0 -1.3385698247 -3.1606330593 0.5958444036 0 -2.497181663 0.7212772758 1.9161156109 0 -2.5397860229 1.5919329082 1.4820969047 0 -3.031182033 0.1278696708 1.3572074617 0 -3.6393562775 -1.0407413482 -0.0006728046 0 -4.5317984795 -1.3991996281 -0.0117756577 0 -3.0217049717 -1.8225377022 -0.0543752761 0 2.0075839725 -3.0877034069 -0.1138316993 0 2.6211645998 -2.3268868094 -0.1094866349 0 1.4718341135 -2.9914619259 -0.9224277309 0 -0.0213960238 0.0742716186 -1.2295204404 0 -0.9083671875 0.4661127811 -1.4351732667 0 -0.0111257511 -0.042033216 -0.2489649623 0 0.1418863826 -3.0050728307 1.7403749845 0 0.3058671419 -3.5598076429 2.5083727503 0 0.9191746757 -3.1085634061 1.1206292944 0 -0.0262447285 -0.2487946715 1.5033483069 0 -0.0286063001 -1.1963839546 1.7446068233 0 -0.9063267309 0.1211364954 1.7707669644 0 0.0756765411 -2.4569023393 -2.0659883397 0 0.0410038328 -1.4817319073 -1.8745331115 0 0.0902251779 -2.5605205971 -3.0220466849 0 2.4473452827 0.8729242433 1.8910786618 0 2.9768655805 0.224925696 1.3938255977 0 2.4050725148 2.24774483 1.0365935241 0 1.5401517699 0.4971162743 1.9017310695 0 2.9744701683 3.6870209932 0.7081885667 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3683,3.0132,.3861;-1.5659,3.3831,.0612;.0396,3.6118,-1.5055;3.6419,-.7994,-.1114;4.5756,-.9362,-.2988;2.5244,1.042,-1.6704;1.5791,.7824,-1.634;3.3056,-.1395,-.7799;2.5834,1.851,-1.1335;-2.4706,3.0604,.3013;-3.0114,3.8418,.4496;-.0609,3.8292,-.5734;.7828,3.5589,-.1479;-2.5349,.9802,-1.6212;-2.6844,1.7651,-1.0655;-3.0514,.2704,-1.1954;-1.9402,-3.0711,-.1665;-1.3468,-2.9978,-.9362;-1.3386,-3.1606,.5958;-2.4972,.7213,1.9161;-2.5398,1.5919,1.4821;-3.0312,.1279,1.3572;-3.6394,-1.0407,-.0007;-4.5318,-1.3992,-.0118;-3.0217,-1.8225,-.0544;2.0076,-3.0877,-.1138;2.6212,-2.3269,-.1095;1.4718,-2.9915,-.9224;-.0214,.0743,-1.2295;-.9084,.4661,-1.4352;-.0111,-.042,-.249;.1419,-3.0051,1.7404;.3059,-3.5598,2.5084;.9192,-3.1086,1.1206;-.0262,-.2488,1.5033;-.0286,-1.1964,1.7446;-.9063,.1211,1.7708;.0757,-2.4569,-2.066;.041,-1.4817,-1.8745;.0902,-2.5605,-3.022;2.4473,.8729,1.8911;2.9769,.2249,1.3938;2.4051,2.2477,1.0366;1.5402,.4971,1.9017;2.9745,3.687,.7082; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF1 gas Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1457.5215163003 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0487554452 0.000000 3.964909 0.000000 3.059272 2.254860 0.000000 4.050440 6.681690 5.863379 0.000000 4.575912 7.516892 6.535679 0.962053 0.000000 2.852921 5.020913 3.578443 2.658974 3.162532 0.000000 3.111366 4.419067 3.223697 3.012614 3.703409 0.981054 0.000000 3.489719 6.070237 5.026483 0.997763 1.574489 1.673066 2.135462 0.000000 1.925123 4.581592 3.116004 3.031509 3.526174 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.556,2.8548,.4016;-3.6093,-.9517,.0533;-3.5565,.6794,-1.5026;1.4197,3.4449,-.0995;1.7174,4.3414,-.2816;-.5918,2.6772,-1.6598;-.5015,1.7008,-1.6301;.7099,3.2336,-.7681;-1.377,2.8733,-1.1201;-3.4496,-1.9005,.2869;-4.3132,-2.2972,.4342;-3.7864,.6123,-.5705;-3.3718,1.3929,-.1406;-1.4163,-2.3151,-1.6422;-2.2142,-2.3286,-1.085;-.807,-2.9506,-1.2217;2.6793,-2.4481,-.196;2.7095,-1.846,-.9618;2.8742,-1.8765,.5698;-1.1481,-2.3467,1.8945;-2.0136,-2.2334,1.4629;-.6584,-2.9726,1.3305;.3832,-3.7669,-.0346;.5799,-4.7082,-.0523;1.2609,-3.2952,-.0868;3.3866,1.4354,-.1189;2.745,2.1726,-.1085;3.1966,.9301,-.9305;-.0837,-.0015,-1.2377;-.6251,-.8049,-1.4476;.0344,-.0183,-.2574;2.9822,-.3993,1.7239;3.5586,-.34,2.4913;3.219,.3519,1.1087;.2386,-.0809,1.4941;1.1716,-.2507,1.7325;-.2791,-.8845,1.7572;2.4238,-.3434,-2.0811;1.458,-.2081,-1.8869;2.5266,-.3408,-3.0374;-.4321,2.5481,1.9006;.2976,2.9594,1.4046;-1.7947,2.7528,1.05;-.2209,1.5891,1.9045;-3.1127,3.5674,.7294; 0.2912544 0.2885206 0.1940779 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. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.40D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.18717981875 -1147.21815764938 -0.030977830630 -1147.21832597979 -0.000168330414 -1147.21843213254 -0.000106152751 -1147.21845234016 -0.000020207622 -1147.21845308280 -0.000000742641 -1147.21845317931 -0.000000096505 -1147.21845318921 -0.000000009896 -1147.21845318921 -0.000000000007 -1147.21845319 9 1.143358603437e+03 -5.628972524486e+03 1.880922707005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. 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6.01102 6.90654 6.91051 6.92700 6.93341 6.94251 6.95596 6.96457 6.99699 7.00202 7.00845 7.01031 7.01390 7.02071 7.02225 7.02752 7.03276 7.03754 7.04018 7.04458 7.05556 7.07103 7.08580 7.08700 7.09857 7.10915 7.12830 7.14293 7.14960 7.15937 7.20308 14.35098 14.36094 14.36280 14.36557 14.36962 14.38178 14.38264 14.39311 14.39806 14.39965 14.40346 14.40880 14.41215 14.41504 14.41854 14.42449 14.42563 14.42688 14.43121 14.43260 14.43748 14.44078 14.44439 14.44629 14.44668 14.45436 14.45797 14.46076 14.46306 14.46370 14.46861 14.47098 14.47390 14.47617 14.48237 14.49111 14.49403 14.50287 14.50394 14.50727 14.51374 14.51767 14.51934 14.53844 14.56221 14.64949 14.66028 14.66482 14.66708 14.66842 14.67238 14.67836 14.68366 14.69192 14.69528 14.70324 14.70731 14.71791 14.72689 14.73248 15.02593 15.03147 15.03628 15.04056 15.04936 15.05165 15.05473 15.06466 15.07215 15.07876 15.08194 15.08614 15.08684 15.09278 15.09941 50.00782 50.01073 50.01608 50.02862 50.03002 50.03838 50.04628 50.05647 50.06069 50.06737 50.07431 50.09509 50.09811 50.12197 50.15152 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.791864 0.484045 0.218984 -0.740158 0.254045 -0.684707 0.370839 0.468243 0.310733 -0.737982 0.250542 -0.649296 0.439170 -0.667823 0.321261 0.334637 -0.658207 0.327672 0.335374 -0.701664 0.359712 0.342413 -0.739783 0.256491 0.478821 -0.715137 0.393590 0.336212 -0.898016 0.490339 0.450188 -0.746865 0.266511 0.469825 -0.862400 0.381368 0.475751 -0.739085 0.470853 0.265082 -0.714687 0.320579 0.523756 0.400742 0.249898 -0.00000 -0.9033 0.5942 -0.8135 1.3530 -91.2347 -83.7155 -103.3252 0.7488 0.9317 0.1685 1.5237 9.0430 -10.5667 0.7488 0.9317 0.1685 -73.9598 16.0041 -26.0873 -21.0165 -1.3990 23.8663 48.8497 -2.2525 5.0990 -4.8790 -2940.7315 -2215.5232 -1055.7336 89.0684 42.1657 19.6406 13.5487 3.8625 7.3554 -863.6237 -530.8590 -816.3760 -9.6048 -50.3283 -45.9950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2184532 RMSD=6.360e-09 Dipole=0.1659837,0.3898314,-0.322253 Quadrupole=6.7463235,1.1081869,-7.8545105,0.4370753,0.1528458,-0.6896919 PG=C01 [X(H30O15)] 0 2.3682964902 3.0132228683 0.3861315782 0 -1.5659268378 3.3830606459 0.0611495713 0 0.0396247837 3.6118131722 -1.5054617895 0 3.6419489261 -0.7994315145 -0.1114066075 0 4.575610583 -0.9361513114 -0.2988339941 0 2.5244267718 1.0420233388 -1.6703588152 0 1.5790605791 0.7823540438 -1.6339989469 0 3.3055858494 -0.1395390554 -0.7799371906 0 2.583383306 1.8510238699 -1.1334510094 0 -2.4706463567 3.0604248967 0.3012991868 0 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