Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF17 water 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 scrf=(smd,Solvent=Water) 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:2.0436,2.0727,1.2735;-1.8655,3.2326,-.3737;-.1292,2.4634,-1.3074;3.7949,-.8918,-.2494;4.6359,-1.0474,-.6912;2.6238,1.2786,-1.2971;2.4242,1.6677,-.4152;3.3836,-.1209,-.7161;1.761,.9921,-1.6224;-2.7729,2.9982,-.077;-3.2805,3.815,-.0991;-.2395,3.3832,-1.018;.3423,3.4558,-.2537;-3.0077,.7944,-1.8454;-3.057,1.6144,-1.3219;-3.2936,.1009,-1.2175;-1.8154,-3.0275,-.0352;-1.303,-2.8228,-.8398;-1.1756,-2.8619,.6811;-2.6781,.9489,1.8435;-2.7645,1.7293,1.2657;-3.0726,.224,1.3208;-3.5877,-1.0491,.1277;-4.4608,-1.4467,.2;-2.9444,-1.8025,.0764;2.006,-2.9744,-.3038;2.6688,-2.254,-.3139;1.3828,-2.7504,-1.0211;-.3285,.4193,-1.5005;-1.2884,.5561,-1.6897;-.2689,.3751,-.5164;.3263,-2.3001,1.6539;.6003,-2.6669,2.5006;1.0116,-2.579,.9921;-.1115,.3571,1.2149;.0583,-.5786,1.4561;-1.025,.5673,1.5222;-.0259,-2.2111,-2.0443;-.109,-1.2367,-1.9141;-.0756,-2.3576,-2.9941;3.8951,.2258,2.2736;3.9411,-.2233,1.4049;2.7334,1.5208,1.6932;3.2893,-.3183,2.7865;1.2407,1.5158,1.3232; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372109/Gau-77561.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372109/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF17/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF17 water 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 1 1 1 2 2 3 4 4 4 4 6 6 6 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 7 43 45 10 12 12 5 8 27 42 7 8 9 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 45 39 40 42 43 44 1.7777 0.978 0.9784 0.983 1.7555 0.9705 0.9627 0.9906 1.7686 1.7903 0.9844 1.6951 0.9655 0.962 1.8829 1.8475 0.9633 0.9741 0.9782 1.7428 1.794 0.9756 0.9746 1.6696 1.859 1.8755 0.9748 0.977 1.7267 1.8192 0.9622 0.992 0.9789 0.9763 1.6806 1.8227 0.9879 0.9869 1.7209 1.7385 0.9626 0.9927 1.7535 0.9811 0.9865 1.784 0.9866 0.9623 0.979 1.8341 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 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 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 45 37 45 45 28 39 40 39 40 40 43 44 44 97.3613 95.413 103.637 105.8039 114.5198 114.4016 108.5361 100.2902 111.9175 96.3221 103.7614 105.7289 106.1225 96.6052 112.2657 121.9546 127.0329 88.6514 97.6685 105.9407 103.8527 103.7143 96.7163 97.6994 103.0427 104.8539 105.6758 164.6185 163.2953 103.9515 98.7121 97.0711 89.8164 118.0388 109.9835 119.7935 112.4468 106.1655 104.8211 103.6192 97.7486 104.8243 102.1898 100.888 124.7563 97.0609 96.5004 106.4283 121.1211 107.8241 105.6851 102.9566 97.0307 106.6753 118.2454 122.9964 94.0043 100.4609 123.6389 106.4488 123.2951 106.0416 94.1718 104.0739 99.7357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 1 4 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 1 10 1 4 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 1 2 7 8 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 45 2 7 8 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 45 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 35 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 35 17 2 17 3 1 1 3 1 2 1 2 2 1 4 2 4 1 8 2 17 2 17 3 1 1 3 1 2 1 2 2 1 4 2 4 1 8 2 -1 -1 -1 -1 -1 -1 -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 -2 -2 -2 -2 -2 -2 171.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7892 178.8361 170.2104 169.8691 175.6709 170.0162 178.0328 176.9899 173.2427 177.3053 179.1264 179.0126 177.7543 174.9762 179.968 171.1187 171.0422 182.2336 175.9921 190.2332 172.0003 168.3012 177.7311 190.3142 178.461 178.735 182.7491 191.3965 174.5587 182.4736 171.3058 172.3603 185.68 173.147 177.9614 186.8336 171.0254 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 43 43 45 45 7 7 7 43 43 43 7 7 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 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 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 6 6 6 6 35 35 35 35 35 35 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 8 9 8 9 31 36 37 31 36 37 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 43 44 43 44 43 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 33 36 19 33 36 18 39 40 18 39 40 36 37 45 36 37 45 18 28 40 18 28 40 31 37 45 31 37 45 31 37 45 20.9283 127.1958 -83.0852 23.1823 -21.8642 88.5045 -131.7065 -119.4604 -9.0917 130.6973 -16.3751 -120.7547 79.518 -24.8616 -132.2397 122.3589 101.5532 -3.8482 -13.9623 -119.3637 -99.6326 159.1832 18.8867 -82.2975 127.8435 26.6594 126.8338 -133.5147 14.8052 114.4567 -98.5862 1.0653 -153.3553 100.6935 -28.3284 -134.2796 60.5655 -45.3857 129.1244 31.62 -117.0247 145.4709 17.0864 -80.418 -111.0294 -13.2179 113.5774 -148.6111 -15.6572 82.1543 -21.215 101.9716 -133.8695 76.1181 -160.6953 -36.5364 58.262 162.3359 -46.2333 57.8406 -16.0871 94.301 13.9074 -95.8671 -2.2818 -99.8871 126.6283 105.8337 8.2285 -125.2561 45.1971 -62.355 -179.7664 -160.5114 -44.8653 64.0727 18.0925 -103.8051 128.4182 -81.1922 156.9102 29.1335 -50.5728 -160.2018 53.7811 54.2527 -55.3763 158.6066 140.3797 -90.3116 42.8843 33.8059 163.1145 -63.6895 -138.0111 -37.1117 87.0659 -34.0359 66.8634 -168.959 107.0743 -5.0735 -131.1209 0.5722 -111.5756 122.377 -57.6085 -153.5552 71.7581 49.6245 -46.3222 178.9911 -52.1831 55.2785 -156.827 169.8131 -82.7252 65.1693 46.5262 153.9878 -58.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1461.3115962689 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= 9.00D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00158 0.00220 0.00319 0.00345 0.00358 0.00387 0.00417 0.00437 0.00454 0.00484 0.00520 0.00599 0.00642 0.00668 0.00699 0.00814 0.00892 0.00944 0.01085 0.01138 0.01266 0.01439 0.01615 0.01790 0.02265 0.02379 0.02590 0.02761 0.02936 0.03059 0.03173 0.03211 0.03252 0.03598 0.03737 0.03763 0.03852 0.03908 0.04043 0.04085 0.04239 0.04277 0.04379 0.04404 0.04668 0.04753 0.04800 0.04820 0.04892 0.05073 0.05113 0.05280 0.05329 0.05342 0.05432 0.05493 0.05569 0.05670 0.05722 0.05800 0.05846 0.05995 0.06095 0.06232 0.06325 0.06345 0.06369 0.06483 0.06559 0.06624 0.06731 0.06780 0.06876 0.07007 0.07120 0.07183 0.07329 0.07340 0.07380 0.07546 0.07672 0.07704 0.08042 0.08204 0.08266 0.08404 0.08988 0.09146 0.09597 0.10160 0.10961 0.11584 0.13353 0.13916 0.14657 0.18207 0.25687 0.37059 0.41415 0.43377 0.44291 0.44579 0.45292 0.46862 0.47054 0.47536 0.48364 0.48756 0.48858 0.49782 0.49917 0.50244 0.50603 0.50966 0.50990 0.51289 0.52452 0.52583 0.54260 0.54579 0.54890 0.54932 0.54968 0.55006 0.55034 0.55663 0.55799 0.77702 -1.36619350e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.56499 1.85304 1.85482 1.86251 3.34415 1.84303 1.82461 1.87038 3.42233 3.43988 1.85215 3.27583 1.83796 1.82290 3.51828 3.44932 1.83710 1.84716 1.85137 3.36830 3.43430 1.84896 1.84829 3.25195 3.49550 3.49714 1.84908 1.85004 3.35429 3.44711 1.82304 1.87187 1.85260 1.85058 3.27011 3.45211 1.86450 1.86582 3.31330 3.33965 1.82303 1.87171 3.38763 1.85288 1.86192 3.38451 1.86557 1.82341 1.85504 3.46996 1.82384 1.60650 1.66062 1.82983 1.84581 1.95583 1.95808 1.76527 1.68738 2.18137 1.69049 1.79518 1.93749 1.86261 1.75158 1.94831 2.18649 2.20581 1.44575 1.68507 1.97850 1.79746 1.82324 1.69232 1.71500 1.80608 1.89485 1.89538 2.91701 2.88811 1.82701 1.73437 1.69420 1.45284 2.11650 1.92757 2.12799 1.95541 1.85884 1.83752 1.86859 1.72920 1.82713 1.81062 1.73381 2.21821 1.70883 1.58666 1.86295 2.17918 1.83158 1.90801 1.77480 1.59546 1.86320 2.16685 2.08085 1.61148 1.73043 2.19890 1.85996 2.14803 1.85646 1.70218 1.83327 1.91162 2.93657 3.15404 3.11763 2.96674 2.98873 3.05391 2.99681 3.07742 3.08311 3.07462 3.04537 3.09375 3.08252 3.06409 3.03662 3.10248 2.97640 2.95627 3.03639 3.03647 3.38092 2.97931 2.99334 3.14985 3.26079 3.07635 3.12273 3.17349 3.30258 3.03641 3.18710 2.94791 3.00745 3.24310 2.96540 3.19592 3.19550 3.01586 0.50288 2.45018 -1.32759 0.61970 -0.48927 1.47768 -2.27640 -2.10026 -0.13331 2.39580 -0.53150 -2.40858 1.11781 -0.75927 -2.33516 2.11050 1.86433 0.02680 -0.33977 -2.17730 -1.72224 2.74930 0.23986 -1.57179 2.08217 0.27053 2.38492 -1.95678 0.48536 2.42684 -1.36719 0.57430 -2.61737 1.82912 -0.33923 -2.17593 1.11285 -0.72384 2.19220 0.47721 -2.01364 2.55456 0.25819 -1.45680 -1.94729 -0.23104 2.00700 -2.55994 -0.23962 1.47663 -0.30949 1.83343 -2.23556 1.39904 -2.74123 -0.52703 1.05432 2.84983 -0.78250 1.01301 -0.37424 1.63716 0.17415 -1.83687 -0.11776 -1.68156 2.22139 1.82153 0.25774 -2.12250 0.79963 -1.07127 -3.13098 -2.70131 -0.64169 1.19477 0.25938 -1.87719 2.15716 -1.48709 2.65953 0.41070 -0.86815 -2.84299 0.79442 0.97552 -0.99932 2.63810 2.37514 -1.59385 0.78134 0.49407 2.80827 -1.09972 -2.38607 -0.65326 1.52193 -0.48708 1.24574 -2.86226 1.84895 -0.12502 -2.21877 -0.03276 -2.00673 2.18270 -1.01198 -2.63996 1.28795 0.85043 -0.77754 -3.13282 -0.87316 1.00901 -2.64416 2.98516 -1.41586 1.21416 0.83621 2.71838 -0.93479 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00006 -0.00040 0.00005 0.00006 0.00013 0.00021 0.00010 -0.00003 -0.00007 0.00025 0.00011 0.00036 0.00014 0.00010 0.00028 -0.00007 0.00017 -0.00019 0.00029 0.00046 -0.00009 -0.00011 -0.00007 -0.00033 0.00000 0.00017 -0.00001 -0.00013 -0.00017 0.00018 -0.00035 0.00016 0.00006 -0.00036 0.00004 0.00015 -0.00007 -0.00038 -0.00010 -0.00016 0.00013 0.00059 0.00009 0.00054 -0.00030 -0.00045 0.00017 0.00002 -0.00013 0.00049 0.00008 0.00034 0.00006 0.00032 0.00024 0.00008 0.00029 0.00014 -0.00032 -0.00047 -0.00037 -0.00020 -0.00060 -0.00042 -0.00092 -0.00074 0.00013 -0.00045 0.00019 -0.00039 0.00079 0.00021 -0.00005 0.00002 0.00012 0.00018 0.00013 0.00020 -0.00031 0.00001 -0.00021 0.00012 -0.00016 0.00016 -0.00019 0.00014 0.00016 0.00049 -0.00002 0.00032 0.00035 0.00029 -0.00002 -0.00004 -0.00011 -0.00041 -0.00006 0.00015 -0.00001 0.00020 0.00027 -0.00056 0.00084 0.00151 0.00066 0.00043 -0.00012 0.00016 -0.00007 -0.00062 -0.00025 -0.00033 -0.00068 -0.00094 -0.00105 -0.00122 -0.00016 0.00082 0.00026 -0.00030 0.00068 0.00012 -0.00013 0.00039 -0.00026 -0.00005 0.00047 -0.00018 0.00043 -0.00006 -0.00023 0.00044 -0.00004 -0.00021 -0.00049 -0.00011 -0.00041 -0.00044 -0.00006 -0.00036 -0.00050 0.00002 -0.00001 -0.00053 -0.00002 -0.00005 0.00026 0.00030 0.00072 0.00033 0.00037 0.00080 0.00054 -0.00008 0.00047 0.00042 -0.00021 0.00035 0.00080 0.00018 0.00074 -0.00001 0.00000 0.00002 0.00000 -0.00007 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00009 -0.00013 -0.00000 -0.00000 -0.00000 0.00009 -0.00006 -0.00000 0.00000 0.00008 0.00002 -0.00008 -0.00000 -0.00000 -0.00012 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00011 -0.00001 -0.00001 -0.00000 0.00001 0.00005 -0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00012 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00001 0.00005 0.00015 0.00002 -0.00005 -0.00020 0.00003 -0.00001 0.00016 0.00004 -0.00004 0.00003 -0.00003 -0.00007 0.00008 -0.00011 -0.00007 -0.00002 -0.00001 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0.00033 0.00007 0.00007 0.00007 0.00008 0.00003 0.00004 0.00004 0.00009 -0.00001 0.00004 0.00001 0.00006 -0.00001 0.00015 -0.00001 -0.00008 0.00008 -0.00009 0.00003 0.00002 0.00005 0.00004 -0.00007 -0.00007 0.00019 0.00022 0.00013 0.00011 0.00003 0.00010 0.00007 -0.00000 -0.00000 0.00004 0.00001 -0.00007 -0.00017 -0.00023 0.00000 -0.00004 -0.00009 -0.00001 -0.00005 -0.00010 -0.00005 -0.00003 -0.00007 -0.00006 -0.00005 -0.00008 0.00004 0.00002 -0.00009 -0.00000 -0.00002 -0.00013 -0.00002 -0.00005 -0.00006 0.00011 0.00009 0.00007 0.00002 -0.00006 0.00002 0.00001 -0.00007 0.00000 -0.00010 -0.00011 -0.00006 -0.00009 -0.00011 -0.00005 0.00013 0.00005 0.00008 0.00001 -0.00007 -0.00004 0.00007 -0.00000 0.00002 -0.00041 0.00002 0.00003 -0.00001 0.00026 -0.00000 0.00000 -0.00005 0.00009 0.00061 0.00002 0.00027 -0.00001 0.00001 -0.00019 -0.00024 0.00000 0.00001 0.00002 -0.00010 -0.00017 0.00002 -0.00001 -0.00007 0.00018 0.00042 0.00002 0.00001 -0.00054 -0.00012 0.00001 0.00003 0.00000 0.00003 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-0.00027 0.00030 0.00088 0.00018 0.00075 3.56458 1.85306 1.85485 1.86250 3.34442 1.84303 1.82462 1.87033 3.42242 3.44049 1.85217 3.27610 1.83794 1.82291 3.51809 3.44908 1.83710 1.84717 1.85139 3.36820 3.43413 1.84897 1.84828 3.25188 3.49568 3.49756 1.84910 1.85005 3.35375 3.44699 1.82305 1.87190 1.85260 1.85061 3.27023 3.45191 1.86451 1.86576 3.31334 3.34034 1.82304 1.87171 3.38830 1.85285 1.86198 3.38414 1.86557 1.82342 1.85501 3.46993 1.82385 1.60623 1.66056 1.82983 1.84583 1.95601 1.95784 1.76468 1.68718 2.18194 1.69073 1.79520 1.93804 1.86253 1.75170 1.94822 2.18659 2.20577 1.44581 1.68467 1.97863 1.79748 1.82325 1.69192 1.71473 1.80594 1.89449 1.89485 2.91702 2.88811 1.82702 1.73445 1.69455 1.45278 2.11571 1.92790 2.12824 1.95577 1.85879 1.83760 1.86873 1.72899 1.82717 1.81056 1.73399 2.21784 1.70887 1.58746 1.86292 2.17908 1.83123 1.90779 1.77433 1.59555 1.86307 2.16733 2.08085 1.61140 1.73075 2.19911 1.85999 2.14768 1.85643 1.70177 1.83317 1.91133 2.93658 3.15405 3.11755 2.96699 2.98881 3.05395 2.99680 3.07768 3.08324 3.07500 3.04548 3.09387 3.08272 3.06414 3.03680 3.10227 2.97680 2.95670 3.03628 3.03655 3.38087 2.97900 2.99335 3.14998 3.26083 3.07626 3.12268 3.17369 3.30230 3.03650 3.18732 2.94767 3.00738 3.24334 2.96531 3.19548 3.19566 3.01579 0.50290 2.45082 -1.32757 0.62035 -0.48967 1.47717 -2.27628 -2.10034 -0.13350 2.39623 -0.53120 -2.40798 1.11805 -0.75873 -2.33487 2.11062 1.86463 0.02693 -0.33985 -2.17755 -1.72260 2.74907 0.23932 -1.57219 2.08120 0.26968 2.38489 -1.95726 0.48536 2.42639 -1.36656 0.57448 -2.61729 1.82936 -0.33898 -2.17551 1.11322 -0.72332 2.19195 0.47730 -2.01377 2.55476 0.25806 -1.45660 -1.94744 -0.23081 2.00715 -2.55941 -0.23962 1.47701 -0.30915 1.83387 -2.23559 1.39891 -2.74126 -0.52753 1.05428 2.85000 -0.78246 1.01326 -0.37405 1.63653 0.17517 -1.83515 -0.11697 -1.68102 2.22130 1.82179 0.25775 -2.12313 0.79938 -1.07156 -3.13166 -2.70232 -0.64291 1.19332 0.25922 -1.87640 2.15734 -1.48740 2.66016 0.41071 -0.86834 -2.84263 0.79410 0.97540 -0.99889 2.63784 2.37561 -1.59389 0.78103 0.49451 2.80820 -1.10007 -2.38658 -0.65341 1.52146 -0.48740 1.24577 -2.86254 1.84848 -0.12506 -2.21877 -0.03329 -2.00682 2.18265 -1.01182 -2.63977 1.28861 0.85068 -0.77728 -3.13207 -0.87249 1.00898 -2.64361 2.98559 -1.41614 1.21446 0.83709 2.71856 -0.93403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001737 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.722829e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 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 7 43 45 10 12 12 5 8 27 42 7 8 9 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 45 39 40 42 43 44 1.8865 0.9806 0.9815 0.9856 1.7696 0.9753 0.9655 0.9898 1.811 1.8203 0.9801 1.7335 0.9726 0.9646 1.8618 1.8253 0.9722 0.9775 0.9797 1.7824 1.8174 0.9784 0.9781 1.7209 1.8497 1.8506 0.9785 0.979 1.775 1.8241 0.9647 0.9906 0.9804 0.9793 1.7305 1.8268 0.9866 0.9873 1.7533 1.7673 0.9647 0.9905 1.7927 0.9805 0.9853 1.791 0.9872 0.9649 0.9816 1.8362 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 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 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 45 37 45 45 28 39 40 39 40 40 43 44 44 92.0456 95.1466 104.8416 105.7571 112.0611 112.19 101.1423 96.6797 124.9835 96.858 102.8561 111.0097 106.7194 100.3581 111.6298 125.2768 126.3837 82.8356 96.5472 113.3596 102.9871 104.464 96.9626 98.2625 103.4809 108.5672 108.5974 167.1323 165.4765 104.6801 99.3722 97.0707 83.2415 121.2663 110.4414 121.925 112.0366 106.5037 105.2819 107.0625 99.0761 104.6868 103.7408 99.3399 127.0942 97.9087 90.9091 106.7392 124.8576 104.9417 109.3209 101.6887 91.413 106.7538 124.1516 119.2238 92.331 99.1461 125.9874 106.5681 123.073 106.3673 97.5278 105.0384 109.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 1 4 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 1 10 1 4 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 2 7 8 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 45 2 7 8 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 35 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 17 2 17 3 1 1 3 1 2 1 2 2 1 4 2 4 1 8 2 17 2 17 3 1 1 3 1 2 1 2 2 1 4 2 4 1 8 -1 -1 -1 -1 -1 -1 -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 -2 -2 -2 -2 -2 168.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7132 178.6268 169.9818 171.2414 174.9763 171.7045 176.3233 176.6492 176.1629 174.4871 177.2589 176.6154 175.5597 173.9852 177.7589 170.5351 169.3815 173.9724 173.977 193.7124 170.7021 171.5057 180.473 186.8296 176.2621 178.9192 181.8278 189.2236 173.9736 182.6074 168.9027 172.314 185.8162 169.9049 183.1127 183.0885 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 43 43 45 45 7 7 7 43 43 43 7 7 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 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 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 6 6 6 6 35 35 35 35 35 35 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 8 9 8 9 31 36 37 31 36 37 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 43 44 43 44 43 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 33 36 19 33 36 18 39 40 18 39 40 36 37 45 36 37 45 18 28 40 18 28 40 31 37 45 31 37 45 31 37 28.8131 140.3849 -76.0654 35.5064 -28.0332 84.6646 -130.4278 -120.336 -7.6382 137.2694 -30.4526 -138.0012 64.0457 -43.5028 -133.7948 120.9226 106.8183 1.5357 -19.4676 -124.7502 -98.677 157.5234 13.7429 -90.0567 119.2998 15.5002 136.6457 -112.1155 27.8089 139.0478 -78.3339 32.9049 -149.9642 104.801 -19.4367 -124.6715 63.7619 -41.4729 125.6037 27.3419 -115.3729 146.3653 14.7932 -83.4686 -111.5713 -13.2378 114.9925 -146.674 -13.729 84.6045 -17.7324 105.0476 -128.0881 80.1591 -157.0608 -30.1965 60.4081 163.2833 -44.8341 58.0411 -21.4422 93.8024 9.9779 -105.2451 -6.7474 -96.3461 127.2761 104.3661 14.7675 -121.6104 45.8152 -61.3795 -179.392 -154.7736 -36.7659 68.4555 14.8613 -107.5549 123.5962 -85.2039 152.38 23.5311 -49.7416 -162.8913 45.5172 55.8932 -57.2566 151.1519 136.0853 -91.3209 44.7675 28.3082 160.902 -63.0096 -136.712 -37.4288 87.2 -27.9075 71.3756 -163.9956 105.937 -7.1631 -127.126 -1.8772 -114.9774 125.0597 -57.9824 -151.2583 73.7938 48.7262 -44.5497 -179.4976 -50.0284 57.8118 -151.4992 171.037 -81.1228 69.5663 47.9115 155.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0505807610 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.0436,2.0727,1.2735;-1.8655,3.2326,-.3737;-.1292,2.4635,-1.3074;3.7949,-.8918,-.2494;4.6359,-1.0474,-.6912;2.6238,1.2785,-1.2971;2.4242,1.6677,-.4152;3.3836,-.1209,-.7161;1.761,.9921,-1.6224;-2.7729,2.9982,-.077;-3.2805,3.815,-.0991;-.2395,3.3832,-1.018;.3423,3.4558,-.2538;-3.0077,.7944,-1.8454;-3.0569,1.6144,-1.322;-3.2936,.1009,-1.2175;-1.8154,-3.0275,-.0352;-1.303,-2.8228,-.8398;-1.1756,-2.8619,.6811;-2.6781,.9489,1.8435;-2.7645,1.7293,1.2657;-3.0726,.224,1.3208;-3.5877,-1.049,.1277;-4.4608,-1.4467,.2;-2.9444,-1.8025,.0764;2.006,-2.9744,-.3038;2.6688,-2.254,-.3139;1.3828,-2.7504,-1.0211;-.3285,.4193,-1.5005;-1.2883,.5561,-1.6897;-.2689,.3751,-.5164;.3263,-2.3001,1.6539;.6003,-2.6669,2.5006;1.0116,-2.579,.9921;-.1115,.3571,1.2149;.0584,-.5786,1.456;-1.025,.5673,1.5222;-.0259,-2.2111,-2.0443;-.109,-1.2367,-1.9141;-.0756,-2.3576,-2.9941;3.8951,.2258,2.2736;3.9411,-.2233,1.4049;2.7334,1.5208,1.6932;3.2893,-.3183,2.7865;1.2407,1.5158,1.3232; 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0.3348650 0.2483232 0.1913464 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= 523 523 523 523 523 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= 8.81D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 4.78689723e-01 1.28439728e+00 -1.04745903e-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 0.000682871 0.003309326 -0.000891488 0.001571807 0.000852825 -0.000571798 0.000346639 -0.004962700 -0.001413121 -0.000254712 -0.000779889 0.001508934 0.002530335 -0.000930726 -0.001118304 0.002019570 0.000733735 -0.001064965 -0.000503701 0.001142285 0.001460466 0.000060461 0.000773445 -0.000579241 -0.004810565 -0.000640940 -0.001787568 -0.000867052 -0.002915908 0.000415364 -0.001845239 0.002408179 0.000197142 -0.001196229 0.001592173 -0.000842288 0.002684936 0.000595271 0.002456389 -0.000379083 0.000252109 -0.002902367 -0.000343432 0.002624960 0.001666078 -0.000807847 -0.001936019 0.001811887 -0.001707388 -0.001698259 -0.000029379 0.002232537 0.000323736 -0.002422407 0.002373816 0.000619939 0.002408839 -0.000380266 0.000367400 0.002873637 -0.000384851 0.002655232 -0.001923761 -0.001300231 -0.002195291 -0.001481526 0.000185114 0.002398656 0.000158836 -0.002541412 -0.001020709 0.000354660 -0.000018703 -0.000950712 0.000030775 0.000534920 -0.002419447 0.000807568 0.002317746 0.001602822 -0.000230709 -0.002447503 0.000357629 -0.002075296 0.002498878 0.002505173 -0.001184398 0.000796889 -0.000151233 0.000036574 0.000413459 0.000234028 0.000779899 -0.002082065 0.000314277 -0.000163210 0.000463790 -0.000814121 0.002105892 0.000541075 -0.000673179 0.000131195 0.001126753 0.001762312 -0.000159683 -0.000076818 -0.001171011 0.000328179 0.000052668 -0.000351799 0.000100195 0.000085519 -0.002900826 0.001597003 -0.000386306 0.002696685 0.000089145 -0.000028293 -0.000692941 -0.002585994 0.001415799 0.002292147 0.001143431 0.000367903 -0.001333534 -0.003017820 0.001333613 -0.000784870 0.001088428 -0.001477001 -0.001678261 0.002873805 -0.002798399 -0.001411970 0.000021001 0.004962700 0.001619764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22897475449 -1147.22897507449 -0.000000319998 -1147.22897507030 0.000000004182 -1147.22897508070 -0.000000010401 -1147.22897508078 -0.000000000080 -1147.22897508 5 1.143311132448e+03 -5.629601514741e+03 1.879743060229e+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) PT51787.600S Thu Jul 18 13:09:33 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 -0.843074 0.400910 0.347252 -0.773956 0.335531 -0.715853 0.380712 0.437349 0.334587 -0.767107 0.355874 -0.642609 0.313788 -0.741671 0.358177 0.386626 -0.688829 0.361876 0.340616 -0.743125 0.378003 0.382727 -0.789023 0.349492 0.423120 -0.788747 0.428991 0.384424 -0.878075 0.451518 0.408258 -0.760746 0.347783 0.393362 -0.865492 0.433835 0.432083 -0.788001 0.439705 0.348416 -0.704153 0.398274 0.432200 0.302804 0.402165 -0.00000 -19.12983 -19.12880 -19.12870 -19.12773 -19.12695 -19.12377 -19.12377 -19.12066 -19.12022 -19.11730 -19.11624 -19.11398 -19.11369 -19.11342 -19.11284 -1.03048 -1.02483 -1.02316 -1.01862 -1.01731 -1.01459 -1.01094 -1.00996 -1.00586 -1.00439 -1.00000 -0.99642 -0.99259 -0.99248 -0.98775 -0.54526 -0.54379 -0.54301 -0.54046 -0.53755 -0.53420 -0.53199 -0.53047 -0.52765 -0.52534 -0.52445 -0.52181 -0.52087 -0.51985 -0.51627 -0.44682 -0.43940 -0.43552 -0.42470 -0.41802 -0.41346 -0.40851 -0.39903 -0.39558 -0.39195 -0.38948 -0.38409 -0.37899 -0.37471 -0.36237 -0.33046 -0.32966 -0.32928 -0.32723 -0.32642 -0.32595 -0.32535 -0.32203 -0.32127 -0.31904 -0.31767 -0.31704 -0.31619 -0.31325 -0.31259 -0.00123 0.02480 0.03312 0.04238 0.05576 0.06213 0.07014 0.07731 0.08200 0.09595 0.10018 0.10424 0.10945 0.11203 0.11618 0.12350 0.12873 0.13119 0.13679 0.13881 0.14499 0.14915 0.15457 0.16042 0.16470 0.16905 0.17157 0.18047 0.18107 0.18509 0.18923 0.19319 0.19626 0.19774 0.20172 0.20355 0.21210 0.21733 0.22043 0.22377 0.22667 0.22724 0.23190 0.23680 0.23851 0.24531 0.24949 0.25401 0.25447 0.25544 0.25959 0.26283 0.26604 0.27044 0.27149 0.27369 0.27621 0.28102 0.28339 0.28588 0.28675 0.28898 0.29356 0.29457 0.30001 0.30046 0.30337 0.30850 0.31661 0.32811 0.34264 0.35348 0.35801 0.37244 0.38211 0.39316 0.41058 0.41367 0.42960 0.43957 0.45443 0.46200 0.47258 0.47801 0.48914 0.49654 0.49979 0.50857 0.51662 0.51984 0.52956 0.53433 0.53711 0.54253 0.55312 0.55560 0.56602 0.57596 0.57970 0.58725 0.59555 0.59993 0.60317 0.60682 0.61556 0.62130 0.63429 0.64026 0.64284 0.64587 0.65801 0.66541 0.66826 0.67425 0.68032 0.69075 0.69893 0.71232 0.73511 0.76340 0.94192 0.94325 0.94980 0.95816 0.96733 0.97814 0.98018 0.98384 0.99601 1.00338 1.00847 1.01507 1.01906 1.02073 1.03064 1.03522 1.04226 1.04790 1.05142 1.05467 1.06157 1.06510 1.07301 1.07886 1.08647 1.08872 1.09129 1.09324 1.09723 1.10341 1.10942 1.11439 1.12085 1.12305 1.13086 1.13694 1.13917 1.14499 1.15090 1.15673 1.16094 1.17235 1.19691 1.21004 1.23812 1.25632 1.26219 1.26523 1.27375 1.28025 1.28927 1.29326 1.29532 1.30342 1.30769 1.31364 1.32497 1.32830 1.33436 1.33663 1.35258 1.35891 1.36253 1.37313 1.38495 1.38942 1.39779 1.40162 1.40990 1.41431 1.42390 1.43009 1.44319 1.46066 1.46212 1.46699 1.47324 1.47686 1.48400 1.49497 1.50016 1.52450 1.53022 1.53741 1.54692 1.56052 1.57181 1.58092 1.58273 1.58662 1.59540 1.60528 1.61791 1.62457 1.63453 1.64544 1.65624 1.66784 1.67901 1.68842 1.69552 1.70495 1.71559 1.72754 1.73650 1.74540 1.75219 1.75965 1.76222 1.76793 1.78407 1.78969 1.80020 1.81032 1.81686 1.81885 1.83307 1.85938 1.87112 1.90071 2.01638 2.04140 2.04569 2.05908 2.06495 2.07005 2.14930 2.16309 2.19435 2.21900 2.24177 2.25015 2.26353 2.28626 2.31810 2.34032 2.34831 2.35524 2.35740 2.36773 2.37400 2.38786 2.39377 2.40464 2.42462 2.44390 2.45005 2.46876 2.49573 2.52463 2.53512 2.54804 2.56623 2.57603 2.58146 2.61263 2.67178 2.67889 2.68753 2.69835 2.70756 2.71225 2.72382 2.73659 2.73985 2.74974 2.75541 2.75849 2.76549 2.77858 2.80083 2.80997 2.82363 2.83466 2.85041 2.86521 2.87769 2.88572 2.94073 2.97676 3.06631 3.07558 3.08027 3.08551 3.08707 3.09178 3.09399 3.10065 3.10672 3.11053 3.11101 3.11390 3.11892 3.12965 3.13212 3.14268 3.14380 3.15044 3.15438 3.16267 3.16622 3.16895 3.17627 3.18352 3.19286 3.19448 3.19998 3.20866 3.21398 3.21960 3.30261 3.30859 3.31093 3.31684 3.31726 3.32097 3.32698 3.33383 3.34152 3.35560 3.36652 3.37272 3.39077 3.39397 3.40898 3.67634 3.68761 3.70442 3.71105 3.72101 3.72492 3.73480 3.73944 3.74979 3.75105 3.76001 3.76454 3.78620 3.80295 3.83840 3.91457 3.91869 3.91940 3.92186 3.92648 3.93392 3.93868 3.93983 3.95069 3.95839 3.96062 3.96839 3.99318 3.99608 4.04548 5.00277 5.00542 5.01709 5.02265 5.03219 5.03504 5.03732 5.04357 5.04846 5.05985 5.06951 5.07154 5.10579 5.14107 5.22977 5.36299 5.40129 5.41521 5.42377 5.43172 5.43781 5.44509 5.45853 5.45973 5.46964 5.48324 5.51118 5.52264 5.55357 5.57198 5.64411 5.66246 5.66357 5.66839 5.67386 5.67957 5.68615 5.69263 5.70804 5.72484 5.75629 5.76948 5.78823 5.80260 5.81199 49.88083 49.89453 49.90266 49.91121 49.91678 49.92054 49.92260 49.92739 49.93863 49.94596 49.95533 49.96459 49.96775 49.97369 50.00321 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 -0.860977 0.393985 0.338240 -0.754706 0.333532 -0.693471 0.350149 0.421882 0.342948 -0.765867 0.362069 -0.681999 0.351891 -0.752442 0.365888 0.387231 -0.705881 0.366588 0.353168 -0.760789 0.385838 0.386005 -0.779947 0.354657 0.409345 -0.782072 0.417186 0.386991 -0.860173 0.448827 0.423610 -0.760451 0.356473 0.382225 -0.877723 0.441723 0.429215 -0.776148 0.418890 0.352417 -0.715729 0.392339 0.450364 0.310866 0.413832 -0.00000 -1.69281322e-01 1.55370226e+00 2.45505155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4303 3.9491 0.6240 4.0212 -91.9570 -122.3326 -101.1037 -11.2926 -0.8302 -1.8366 13.1741 -17.2015 4.0274 -11.2926 -0.8302 -1.8366 15.3223 -24.7050 0.9470 93.2153 26.8903 18.1931 -68.3535 74.5824 15.5128 -7.0092 -3204.0862 -2852.2047 -1025.5120 -143.7248 227.9857 -188.8683 -38.2102 -141.4884 -45.3314 -992.2638 -842.3193 -551.5130 63.9462 9.1353 -25.5529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2289751 6.824E-9 1.074E-5 6.2130442,-9.3974005,3.1843563,-11.7187585,0.5551008,-0.8935657 C01 [X(H30O15)] -0.1173292 -1.5711907 0.1432243 -0.000006846 0.000031352 -0.000005010 0.000012821 -0.000006690 -0.000021501 -0.000013551 -0.000011140 -0.000006626 -0.000010105 0.000001983 -0.000015322 -0.000000255 -0.000004703 0.000006736 -0.000005744 -0.000018040 0.000002370 -0.000000848 -0.000003076 -0.000000728 0.000024491 -0.000009775 0.000018132 -0.000000829 0.000010739 -0.000004131 -0.000014362 -0.000020299 -0.000000861 -0.000001035 0.000002437 -0.000004782 0.000011158 0.000011180 0.000004362 -0.000005253 -0.000000831 -0.000006712 -0.000015179 -0.000001261 -0.000013060 0.000017093 0.000001507 0.000002426 -0.000001385 -0.000008062 0.000003780 -0.000030514 -0.000002672 0.000014850 0.000019026 0.000002889 0.000015865 0.000013191 -0.000026106 -0.000014639 0.000011448 -0.000000230 0.000001233 -0.000002541 0.000015673 -0.000010773 -0.000006277 -0.000004222 -0.000015503 0.000005574 0.000017950 0.000022526 0.000000424 -0.000006742 -0.000014297 0.000000699 0.000000423 -0.000005523 0.000015226 -0.000000179 0.000006607 0.000011999 0.000001894 0.000002562 -0.000014377 0.000004655 0.000000980 0.000007207 -0.000004395 0.000011889 0.000003726 -0.000002040 0.000000005 -0.000005681 0.000006096 -0.000014494 -0.000012411 0.000021106 -0.000000290 -0.000001365 0.000000786 0.000006433 -0.000007243 0.000001992 0.000011156 0.000021343 -0.000004954 0.000009670 0.000002942 0.000003278 0.000004160 -0.000009606 0.000016849 0.000001647 -0.000009179 -0.000007085 0.000000463 0.000001859 -0.000004458 -0.000000889 0.000009266 -0.000003873 0.000003180 0.000006743 0.000012331 0.000015213 -0.000015949 0.000015413 0.000002226 0.000008002 -0.000013607 -0.000013880 0.000001332 -0.000004894 -0.000000060 -0.000015033 -0.000011196 0.000000611 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:1.7839,2.1209,1.1776;-1.697,3.2779,-.2128;-.0626,2.365,-1.1985;3.8273,-.8938,-.1408;4.655,-1.0794,-.6019;2.4693,1.0954,-1.3934;2.2769,1.5711,-.5583;3.363,-.2109,-.6865;1.5887,.7997,-1.6818;-2.6392,3.0912,.0084;-3.0886,3.9437,.0505;-.0257,3.2517,-.7939;.6279,3.1404,-.0829;-3.0175,.9429,-1.7835;-3.0094,1.7399,-1.2177;-3.3448,.2297,-1.1969;-1.8346,-2.997,-.1453;-1.2731,-2.7956,-.9209;-1.2233,-2.8948,.6113;-2.7799,.9242,1.771;-2.7901,1.727,1.2117;-3.1925,.2305,1.2169;-3.7164,-1.055,.0336;-4.5876,-1.4668,.0801;-3.0591,-1.7935,-.0281;1.9903,-2.9894,-.2752;2.6639,-2.2775,-.2478;1.3772,-2.7371,-.9959;-.3222,.416,-1.4817;-1.275,.5837,-1.6757;-.2843,.2908,-.5031;.2144,-2.5218,1.7152;.436,-2.9547,2.5483;.938,-2.7449,1.0766;-.1796,.177,1.2574;-.0521,-.7605,1.5149;-1.0942,.424,1.5281;.0234,-2.219,-2.1075;-.0794,-1.2441,-1.9907;.0328,-2.3793,-3.059;4.1096,.8167,2.0483;4.0788,.1468,1.3314;2.607,1.755,1.5653;3.9353,.3237,2.8595;1.1115,1.4173,1.3052; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF17 water 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:1.7839,2.1209,1.1776;-1.697,3.2779,-.2128;-.0626,2.365,-1.1985;3.8273,-.8938,-.1408;4.655,-1.0794,-.6019;2.4693,1.0954,-1.3934;2.2769,1.5711,-.5583;3.363,-.2109,-.6865;1.5887,.7997,-1.6818;-2.6392,3.0912,.0084;-3.0886,3.9437,.0505;-.0257,3.2517,-.7939;.6279,3.1404,-.0829;-3.0175,.9429,-1.7835;-3.0094,1.7399,-1.2177;-3.3448,.2297,-1.1969;-1.8346,-2.997,-.1453;-1.2731,-2.7956,-.9209;-1.2233,-2.8948,.6113;-2.7799,.9242,1.771;-2.7901,1.727,1.2117;-3.1925,.2305,1.2169;-3.7163,-1.055,.0336;-4.5876,-1.4668,.0801;-3.0591,-1.7935,-.0281;1.9903,-2.9894,-.2752;2.6639,-2.2775,-.2478;1.3772,-2.7371,-.9959;-.3222,.416,-1.4817;-1.275,.5837,-1.6757;-.2843,.2908,-.5031;.2144,-2.5218,1.7152;.436,-2.9547,2.5483;.938,-2.7449,1.0766;-.1796,.177,1.2574;-.0521,-.7605,1.5149;-1.0942,.424,1.5281;.0234,-2.219,-2.1075;-.0794,-1.2441,-1.9907;.0328,-2.3793,-3.059;4.1097,.8167,2.0483;4.0788,.1468,1.3314;2.607,1.755,1.5653;3.9353,.3237,2.8595;1.1115,1.4173,1.3052; Optimization 15-agua/ CONF17 water 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/water/CONF17/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 1 1 1 2 2 3 4 4 4 4 6 6 6 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 7 43 45 10 12 12 5 8 27 42 7 8 9 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 45 39 40 42 43 44 1.8865 0.9806 0.9815 0.9856 1.7696 0.9753 0.9655 0.9898 1.811 1.8203 0.9801 1.7335 0.9726 0.9646 1.8618 1.8253 0.9722 0.9775 0.9797 1.7824 1.8174 0.9784 0.9781 1.7209 1.8497 1.8506 0.9785 0.979 1.775 1.8241 0.9647 0.9906 0.9804 0.9793 1.7305 1.8268 0.9866 0.9873 1.7533 1.7673 0.9647 0.9905 1.7927 0.9805 0.9853 1.791 0.9872 0.9649 0.9816 1.8362 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 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 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 45 37 45 45 28 39 40 39 40 40 43 44 44 92.0456 95.1466 104.8416 105.7571 112.0611 112.19 101.1423 96.6797 124.9835 96.858 102.8561 111.0097 106.7194 100.3581 111.6298 125.2768 126.3837 82.8356 96.5472 113.3596 102.9871 104.464 96.9626 98.2625 103.4809 108.5672 108.5974 167.1323 165.4765 104.6801 99.3722 97.0707 83.2415 121.2663 110.4414 121.925 112.0366 106.5037 105.2819 107.0625 99.0761 104.6868 103.7408 99.3399 127.0942 97.9087 90.9091 106.7392 124.8576 104.9417 109.3209 101.6887 91.413 106.7538 124.1516 119.2238 92.331 99.1461 125.9874 106.5681 123.073 106.3673 97.5278 105.0384 109.5276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 1 4 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 1 10 1 4 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 1 2 7 8 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 45 2 7 8 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 45 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 35 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 35 17 2 17 3 1 1 3 1 2 1 2 2 1 4 2 4 1 8 2 17 2 17 3 1 1 3 1 2 1 2 2 1 4 2 4 1 8 2 -1 -1 -1 -1 -1 -1 -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 -2 -2 -2 -2 -2 -2 168.2531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7132 178.6268 169.9818 171.2414 174.9763 171.7045 176.3233 176.6492 176.1629 174.4871 177.2589 176.6154 175.5597 173.9852 177.7589 170.5351 169.3815 173.9724 173.977 193.7124 170.7021 171.5057 180.473 186.8296 176.2621 178.9192 181.8278 189.2236 173.9736 182.6074 168.9027 172.314 185.8162 169.9049 183.1127 183.0885 172.796 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 43 43 45 45 7 7 7 43 43 43 7 7 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 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 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 6 6 6 6 35 35 35 35 35 35 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 8 9 8 9 31 36 37 31 36 37 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 43 44 43 44 43 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 33 36 19 33 36 18 39 40 18 39 40 36 37 45 36 37 45 18 28 40 18 28 40 31 37 45 31 37 45 31 37 45 28.8131 140.3849 -76.0654 35.5064 -28.0332 84.6646 -130.4278 -120.336 -7.6382 137.2694 -30.4526 -138.0012 64.0457 -43.5028 -133.7948 120.9226 106.8183 1.5357 -19.4676 -124.7502 -98.677 157.5234 13.7429 -90.0567 119.2998 15.5002 136.6457 -112.1155 27.8089 139.0478 -78.3339 32.9049 -149.9642 104.801 -19.4367 -124.6715 63.7619 -41.4729 125.6037 27.3419 -115.3729 146.3653 14.7932 -83.4686 -111.5713 -13.2378 114.9925 -146.674 -13.729 84.6045 -17.7324 105.0476 -128.0881 80.1591 -157.0608 -30.1965 60.4081 163.2833 -44.8341 58.0411 -21.4422 93.8024 9.9779 -105.2451 -6.7474 -96.3461 127.2761 104.3661 14.7675 -121.6104 45.8152 -61.3795 -179.392 -154.7736 -36.7659 68.4555 14.8613 -107.5549 123.5962 -85.2039 152.38 23.5311 -49.7416 -162.8913 45.5172 55.8932 -57.2566 151.1519 136.0853 -91.3209 44.7675 28.3082 160.902 -63.0096 -136.712 -37.4288 87.2 -27.9075 71.3756 -163.9956 105.937 -7.1631 -127.126 -1.8772 -114.9774 125.0597 -57.9824 -151.2583 73.7938 48.7262 -44.5497 -179.4976 -50.0284 57.8118 -151.4992 171.037 -81.1228 69.5663 47.9115 155.7517 -53.5593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00023 0.00045 0.00058 0.00070 0.00089 0.00120 0.00130 0.00139 0.00144 0.00154 0.00216 0.00228 0.00239 0.00274 0.00319 0.00336 0.00360 0.00370 0.00389 0.00398 0.00410 0.00445 0.00474 0.00487 0.00514 0.00534 0.00563 0.00602 0.00623 0.00651 0.00674 0.00698 0.00725 0.00753 0.00781 0.00801 0.00830 0.00839 0.00885 0.00893 0.00940 0.00944 0.00950 0.00999 0.01023 0.01055 0.01062 0.01107 0.01132 0.01162 0.01169 0.01195 0.01226 0.01253 0.01271 0.01301 0.01311 0.01344 0.01379 0.01410 0.01418 0.01461 0.01517 0.01539 0.01579 0.01599 0.01638 0.01680 0.01744 0.01798 0.01839 0.01873 0.01938 0.01994 0.02102 0.02255 0.02527 0.03372 0.03651 0.04178 0.04224 0.04297 0.04319 0.04439 0.04504 0.04541 0.04686 0.04781 0.05020 0.05328 0.05510 0.05881 0.06074 0.06518 0.10460 0.14482 0.23741 0.32651 0.35642 0.37686 0.38811 0.39681 0.41263 0.41612 0.42191 0.42982 0.43449 0.44055 0.44260 0.45017 0.45117 0.45905 0.46075 0.46267 0.46466 0.46716 0.47136 0.47552 0.48056 0.48669 0.49137 0.52539 0.52690 0.52771 0.52805 0.52836 0.52841 0.58819 Angle between quadratic step and forces= 72.64 degrees. 1 2 3 0.00163979 0.00000523 0.00000000 0.00000618 0.00000310 0.00000310 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.56499 1.85304 1.85482 1.86251 3.34415 1.84303 1.82461 1.87038 3.42233 3.43988 1.85215 3.27583 1.83796 1.82290 3.51828 3.44932 1.83710 1.84716 1.85137 3.36830 3.43430 1.84896 1.84829 3.25195 3.49550 3.49714 1.84908 1.85004 3.35429 3.44711 1.82304 1.87187 1.85260 1.85058 3.27011 3.45211 1.86450 1.86582 3.31330 3.33965 1.82303 1.87171 3.38763 1.85288 1.86192 3.38451 1.86557 1.82341 1.85504 3.46996 1.82384 1.60650 1.66062 1.82983 1.84581 1.95583 1.95808 1.76527 1.68738 2.18137 1.69049 1.79518 1.93749 1.86261 1.75158 1.94831 2.18649 2.20581 1.44575 1.68507 1.97850 1.79746 1.82324 1.69232 1.71500 1.80608 1.89485 1.89538 2.91701 2.88811 1.82701 1.73437 1.69420 1.45284 2.11650 1.92757 2.12799 1.95541 1.85884 1.83752 1.86859 1.72920 1.82713 1.81062 1.73381 2.21821 1.70883 1.58666 1.86295 2.17918 1.83158 1.90801 1.77480 1.59546 1.86320 2.16685 2.08085 1.61148 1.73043 2.19890 1.85996 2.14803 1.85646 1.70218 1.83327 1.91162 2.93657 3.15404 3.11763 2.96674 2.98873 3.05391 2.99681 3.07742 3.08311 3.07462 3.04537 3.09375 3.08252 3.06409 3.03662 3.10248 2.97640 2.95627 3.03639 3.03647 3.38092 2.97931 2.99334 3.14985 3.26079 3.07635 3.12273 3.17349 3.30258 3.03641 3.18710 2.94791 3.00745 3.24310 2.96540 3.19592 3.19550 3.01586 0.50288 2.45018 -1.32759 0.61970 -0.48927 1.47768 -2.27640 -2.10026 -0.13331 2.39580 -0.53150 -2.40858 1.11781 -0.75927 -2.33516 2.11050 1.86433 0.02680 -0.33977 -2.17730 -1.72224 2.74930 0.23986 -1.57179 2.08217 0.27053 2.38492 -1.95678 0.48536 2.42684 -1.36719 0.57430 -2.61737 1.82912 -0.33923 -2.17593 1.11285 -0.72384 2.19220 0.47721 -2.01364 2.55456 0.25819 -1.45680 -1.94729 -0.23104 2.00700 -2.55994 -0.23962 1.47663 -0.30949 1.83343 -2.23556 1.39904 -2.74123 -0.52703 1.05432 2.84983 -0.78250 1.01301 -0.37424 1.63716 0.17415 -1.83687 -0.11776 -1.68156 2.22139 1.82153 0.25774 -2.12250 0.79963 -1.07127 -3.13098 -2.70131 -0.64169 1.19477 0.25938 -1.87719 2.15716 -1.48709 2.65953 0.41070 -0.86815 -2.84299 0.79442 0.97552 -0.99932 2.63810 2.37514 -1.59385 0.78134 0.49407 2.80827 -1.09972 -2.38607 -0.65326 1.52193 -0.48708 1.24574 -2.86226 1.84895 -0.12502 -2.21877 -0.03276 -2.00673 2.18270 -1.01198 -2.63996 1.28795 0.85043 -0.77754 -3.13282 -0.87316 1.00901 -2.64416 2.98516 -1.41586 1.21416 0.83621 2.71838 -0.93479 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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0.000021 0.000005 0.010237 0.001639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.052438e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.3547013218 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) -0.0505716724 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.922887 0.000000 3.019103 2.115757 0.000000 3.873216 6.922872 5.183558 0.000000 4.653192 7.712763 5.871622 0.965544 0.000000 2.851600 4.849252 2.839025 2.714804 3.183412 0.000000 1.886511 4.338784 2.552124 2.941680 3.561265 0.980117 0.000000 3.377193 6.164397 4.316458 0.989763 1.559148 1.733492 2.090784 0.000000 3.155927 4.369863 2.326069 3.202112 3.754929 0.972604 1.526695 2.271543 0.000000 4.676762 0.985596 2.936440 7.597150 8.424464 5.660753 5.176845 6.885632 5.097308 0.000000 5.322974 1.564912 3.634403 8.441943 9.253148 6.409925 5.898175 7.708824 5.895984 0.964636 0.000000 2.905223 1.769649 0.975289 5.697084 6.380031 3.351686 2.860421 4.846040 3.067077 2.738522 3.251613 0.000000 1.991162 2.332591 1.523946 5.149173 5.856138 3.047968 2.325537 4.367623 2.993077 3.268673 3.804605 0.972150 0.000000 5.762764 3.108549 3.331121 7.274777 8.022058 5.502724 5.470516 6.576086 4.609565 2.822971 3.517597 3.906479 4.583639 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5.903086 5.369544 6.724465 5.329742 1.825301 2.520152 3.740163 3.918686 3.104477 2.439334 2.889800 5.007031 5.225259 4.916923 0.978491 0.000000 5.323478 3.683380 4.492979 7.237683 8.161328 6.294238 5.904499 6.840425 5.620184 3.154393 3.893465 4.816563 4.975136 3.088823 2.870456 2.418669 3.757153 4.172741 3.743224 0.978997 1.549648 0.000000 6.453555 4.786744 5.154137 7.547361 8.395506 6.702456 6.570120 7.165743 5.875927 4.283929 5.038017 5.731785 6.040489 2.789603 3.142832 1.817353 2.710004 3.148021 3.151771 2.795194 3.160005 1.824132 0.000000 7.394007 5.563530 6.065735 8.437206 9.275812 7.650827 7.533755 8.085530 6.810862 4.957425 5.614322 6.621024 6.960823 3.427047 3.802351 2.460356 3.157719 3.708563 3.693161 3.441423 3.835530 2.473720 0.964714 0.000000 6.342777 5.254410 5.257620 6.945778 7.768299 6.385363 6.330463 6.646860 5.573300 4.902846 5.737820 5.936480 6.159548 3.251339 3.728677 2.354015 1.720859 2.234039 2.234175 3.271193 3.742109 2.380029 0.990550 1.566777 0.000000 5.316781 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5.840605 5.008388 5.212951 5.791558 4.494629 3.223256 3.638745 3.673534 5.308326 5.769762 4.512582 0.964707 0.000000 4.939781 6.699227 5.682255 3.640972 4.405405 4.815992 4.805555 3.925557 4.538288 6.927918 7.874157 6.354985 6.006392 6.117602 6.399897 5.688495 3.040351 2.980180 2.215894 5.269405 5.823573 5.092428 5.060235 5.758280 4.254583 1.730468 2.225119 2.118526 4.257254 4.852957 3.633786 0.990465 1.569103 0.000000 2.764152 3.752305 3.291295 4.376841 5.330063 3.858384 3.357843 4.059436 3.486218 4.012697 4.909831 3.699345 3.351137 4.229328 4.071437 4.005607 3.844590 3.844152 3.307999 2.753816 3.036291 3.013585 3.940077 4.849518 3.718420 4.133223 4.046709 3.999125 2.753236 3.157262 1.767267 2.765603 3.442852 3.133526 0.000000 3.433217 4.690327 4.138990 4.220052 5.171068 4.273191 3.893453 4.100104 3.917306 4.878246 5.787338 4.629083 4.269886 4.751222 4.739670 4.379048 3.306904 3.400878 2.596853 3.216260 3.711564 3.306423 3.963286 4.809104 3.534065 3.513418 3.575649 3.500587 3.230599 3.671769 2.287192 1.792659 2.474088 2.260588 0.980501 0.000000 3.359433 3.396899 3.502313 5.361242 6.312785 4.656682 4.127190 5.017364 4.200337 3.436576 4.306821 3.811694 3.597158 3.864589 3.597101 3.539597 3.879687 4.049207 3.445563 1.775015 2.161897 2.130005 3.361096 4.227904 3.346630 4.941428 4.957371 4.740385 3.107283 3.212886 2.190790 3.228883 3.846871 3.791504 0.985284 1.577697 0.000000 5.720711 6.063490 4.674094 4.482625 5.001784 4.180662 4.673699 4.147887 3.426988 6.305876 7.233255 5.626403 5.760876 4.398778 5.065812 4.262630 2.812050 1.849741 3.066495 5.725490 5.873980 5.233906 4.463704 5.158726 3.742538 2.796433 3.230192 1.826778 2.730296 3.118829 2.994666 3.839437 4.731673 3.354342 4.135810 3.905771 4.631697 0.000000 4.983309 5.121176 3.695115 4.336669 4.936649 3.510831 3.940726 3.823402 2.656180 5.416957 6.335213 4.652677 4.833611 3.668556 4.252868 3.669494 3.091707 2.230845 3.286939 5.113193 5.141064 4.706861 4.166634 4.966029 3.610003 3.205096 3.410402 2.310894 1.753322 2.206678 2.147299 3.930918 4.877950 3.563038 3.546787 3.538878 4.024241 0.987219 0.000000 6.423954 6.564837 5.096988 5.012065 5.393718 4.558998 5.186058 4.628304 3.797870 6.817186 7.706611 6.069762 6.299070 4.686978 5.441780 4.656423 3.515408 2.539712 3.913438 6.492553 6.562686 5.957917 5.037212 5.659887 4.369099 3.457445 3.851703 2.488366 3.229198 3.521765 3.709800 4.779736 5.651178 4.249227 5.021067 4.852654 5.492753 0.964906 1.562852 0.000000 2.804974 6.699810 5.508708 2.792407 3.303973 3.822782 3.274483 3.015315 4.502051 7.408137 8.098343 5.577454 4.697230 8.092854 7.886669 8.151351 7.395294 7.130185 6.654407 6.895951 7.009616 7.372618 8.295105 9.204844 7.906640 4.937230 4.115430 5.418705 5.680012 6.551041 5.108062 5.140978 5.288640 4.867103 4.408231 4.482451 5.244512 6.571449 6.173171 7.274576 0.000000 3.031103 6.749051 5.335964 1.820306 2.360804 3.303883 2.974378 2.170780 3.963147 7.453292 8.211531 5.568213 4.782407 7.790671 7.699313 7.842829 6.858048 6.509568 6.154910 6.916635 7.049370 7.272683 7.993362 8.903686 7.520813 4.096144 3.220786 4.586022 5.230257 6.156054 4.735278 4.711926 4.936633 4.276860 4.259211 4.233389 5.184211 5.819817 5.501078 6.482866 0.981645 0.000000 0.980586 4.899514 3.890616 3.378757 4.114057 3.034471 2.156974 3.083288 3.534526 5.633023 6.286799 3.838841 2.924477 6.596082 6.268069 6.736447 6.725709 6.476479 6.099356 5.454419 5.408683 6.006553 7.087086 8.021623 6.872748 5.126088 4.421772 5.315134 4.433629 5.190889 3.844629 4.902860 5.278362 4.824235 3.217125 3.660715 3.933385 5.996446 5.371788 6.715871 1.836223 2.192630 0.000000 3.269077 7.063247 6.051186 3.239700 3.803683 4.564196 3.998439 3.631381 5.133803 7.681863 8.386250 6.132666 5.246921 8.383434 8.176673 8.334462 7.303976 7.151911 6.482673 6.829294 7.065076 7.315175 8.272535 9.141661 7.857613 4.958396 4.247179 5.547625 6.081191 6.912474 5.395612 4.822006 4.805256 4.645342 4.418239 4.345470 5.203723 6.814693 6.488444 7.587123 0.965136 1.544915 2.342639 0.000000 0.981531 3.695147 2.923176 3.848028 4.735742 3.038024 2.203300 3.418579 3.087252 4.307088 5.059392 3.010693 2.264871 5.178196 4.842620 5.246872 5.501791 5.328331 4.952527 3.950096 3.914990 4.465484 5.571166 6.503695 5.429625 4.763280 4.298083 4.756518 3.290122 3.908438 2.546964 4.060762 4.595278 4.172065 1.791005 2.478055 2.429314 5.104265 4.400472 5.884213 3.146689 3.228006 1.555000 3.403757 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:-1.522,-2.4694,.835;2.2368,-2.9337,-.1874;.5886,-2.227,-1.3101;-3.8931,.2635,-.5474;-4.6847,.3463,-1.094;-2.086,-1.3761,-1.7376;-1.9081,-1.8764,-.9137;-3.2619,-.2909,-1.0708;-1.2427,-.9196,-1.8999;3.1031,-2.6132,.1565;3.6841,-3.3817,.2041;.6596,-3.136,-.9641;-.0775,-3.1875,-.3322;3.3032,-.3015,-1.4513;3.3693,-1.1301,-.937;3.4374,.4086,-.7898;1.292,3.2559,.253;.8618,3.0256,-.595;.6278,2.998,.9231;2.6771,-.5933,2.0436;2.8857,-1.3386,1.4448;3.0234,.1986,1.5838;3.4467,1.6389,.5476;4.2243,2.1824,.7227;2.6837,2.2629,.449;-2.4377,2.6346,-.339;-2.9786,1.8225,-.4339;-1.7151,2.5415,-.9934;.5409,-.2459,-1.4485;1.5238,-.2406,-1.535;.3749,-.2036,-.4762;-.8374,2.3123,1.8218;-1.2198,2.6384,2.6453;-1.5139,2.4625,1.114;.0598,-.2432,1.2623;-.2535,.6385,1.5554;.9678,-.3577,1.6273;-.1789,2.3375,-1.9607;.0754,1.3864,-1.8879;-.1111,2.5663,-2.8956;-4.1176,-1.6323,1.4905;-4.1232,-.9135,.822;-2.4329,-2.2733,1.1404;-4.1202,-1.1809,2.3436;-.9978,-1.6774,1.0828; 0.3348650 0.2483232 0.1913464 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= 8.81D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22897508077 -1147.22897508 1 1.143311110905e+03 -5.629601548296e+03 1.879743115328e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13768 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= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 6.70D+01 1.14D+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= 2.21D+00 1.53D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.27D-02 1.16D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.10D-05 4.93D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.96D-08 2.05D-05. 70 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.07D-10 6.07D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.27D-14 2.10D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.00D-15 2.42D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 5.88D-16 2.13D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 6.06D-16 2.08D-09. 1 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.97D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 761 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.024 -1.853 168.825 -0.176 -0.870 164.832 160.311 -1.453 156.381 -0.666 -0.643 153.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17796.400S Thu Jul 18 13:28:57 2024 -19.12983 -19.12880 -19.12870 -19.12773 -19.12695 -19.12377 -19.12377 -19.12066 -19.12022 -19.11730 -19.11624 -19.11398 -19.11369 -19.11342 -19.11284 -1.03048 -1.02483 -1.02316 -1.01862 -1.01731 -1.01459 -1.01094 -1.00996 -1.00586 -1.00439 -1.00000 -0.99642 -0.99259 -0.99248 -0.98775 -0.54526 -0.54379 -0.54301 -0.54046 -0.53755 -0.53420 -0.53199 -0.53047 -0.52765 -0.52534 -0.52445 -0.52181 -0.52087 -0.51985 -0.51627 -0.44682 -0.43940 -0.43552 -0.42470 -0.41802 -0.41346 -0.40851 -0.39903 -0.39558 -0.39195 -0.38948 -0.38409 -0.37899 -0.37471 -0.36237 -0.33046 -0.32966 -0.32928 -0.32723 -0.32642 -0.32595 -0.32535 -0.32203 -0.32127 -0.31904 -0.31767 -0.31704 -0.31619 -0.31325 -0.31259 -0.00123 0.02480 0.03312 0.04238 0.05576 0.06213 0.07014 0.07731 0.08200 0.09595 0.10018 0.10424 0.10945 0.11203 0.11618 0.12350 0.12873 0.13119 0.13679 0.13881 0.14499 0.14915 0.15457 0.16042 0.16470 0.16905 0.17157 0.18047 0.18107 0.18509 0.18923 0.19319 0.19626 0.19774 0.20172 0.20355 0.21210 0.21733 0.22043 0.22377 0.22667 0.22724 0.23190 0.23680 0.23851 0.24531 0.24949 0.25401 0.25447 0.25544 0.25959 0.26283 0.26604 0.27044 0.27149 0.27369 0.27621 0.28102 0.28339 0.28588 0.28675 0.28898 0.29356 0.29457 0.30001 0.30046 0.30337 0.30850 0.31661 0.32811 0.34264 0.35348 0.35801 0.37244 0.38211 0.39316 0.41058 0.41367 0.42960 0.43957 0.45443 0.46200 0.47258 0.47801 0.48914 0.49654 0.49979 0.50857 0.51662 0.51984 0.52956 0.53433 0.53711 0.54253 0.55312 0.55560 0.56602 0.57596 0.57970 0.58725 0.59555 0.59993 0.60317 0.60682 0.61556 0.62130 0.63429 0.64026 0.64284 0.64587 0.65801 0.66541 0.66826 0.67425 0.68032 0.69075 0.69893 0.71232 0.73511 0.76340 0.94192 0.94325 0.94980 0.95816 0.96733 0.97814 0.98018 0.98384 0.99601 1.00338 1.00847 1.01507 1.01906 1.02073 1.03064 1.03522 1.04226 1.04790 1.05142 1.05467 1.06157 1.06510 1.07301 1.07886 1.08647 1.08872 1.09129 1.09324 1.09723 1.10341 1.10942 1.11439 1.12085 1.12305 1.13086 1.13694 1.13918 1.14499 1.15090 1.15673 1.16094 1.17235 1.19691 1.21004 1.23812 1.25632 1.26219 1.26523 1.27375 1.28025 1.28927 1.29326 1.29532 1.30342 1.30769 1.31364 1.32497 1.32830 1.33436 1.33663 1.35258 1.35891 1.36253 1.37313 1.38495 1.38943 1.39779 1.40162 1.40990 1.41431 1.42390 1.43009 1.44319 1.46066 1.46212 1.46699 1.47324 1.47686 1.48400 1.49497 1.50016 1.52450 1.53022 1.53741 1.54692 1.56052 1.57181 1.58092 1.58273 1.58662 1.59540 1.60528 1.61791 1.62457 1.63453 1.64544 1.65624 1.66784 1.67901 1.68842 1.69552 1.70495 1.71559 1.72754 1.73650 1.74540 1.75219 1.75965 1.76222 1.76793 1.78407 1.78969 1.80020 1.81032 1.81686 1.81885 1.83307 1.85938 1.87112 1.90071 2.01638 2.04140 2.04569 2.05908 2.06495 2.07005 2.14930 2.16309 2.19435 2.21900 2.24177 2.25015 2.26353 2.28626 2.31810 2.34032 2.34831 2.35524 2.35740 2.36773 2.37400 2.38786 2.39377 2.40464 2.42462 2.44390 2.45005 2.46876 2.49573 2.52463 2.53512 2.54804 2.56623 2.57603 2.58146 2.61263 2.67178 2.67889 2.68753 2.69835 2.70756 2.71225 2.72382 2.73659 2.73985 2.74974 2.75541 2.75849 2.76549 2.77858 2.80083 2.80997 2.82363 2.83466 2.85041 2.86521 2.87769 2.88572 2.94073 2.97676 3.06631 3.07558 3.08027 3.08551 3.08707 3.09178 3.09399 3.10065 3.10672 3.11053 3.11101 3.11390 3.11892 3.12965 3.13212 3.14269 3.14380 3.15044 3.15438 3.16267 3.16622 3.16895 3.17627 3.18352 3.19286 3.19448 3.19998 3.20866 3.21398 3.21960 3.30261 3.30859 3.31093 3.31684 3.31726 3.32097 3.32698 3.33383 3.34152 3.35560 3.36652 3.37272 3.39077 3.39397 3.40898 3.67634 3.68761 3.70442 3.71105 3.72101 3.72492 3.73480 3.73944 3.74979 3.75105 3.76001 3.76454 3.78620 3.80295 3.83840 3.91457 3.91869 3.91940 3.92186 3.92648 3.93392 3.93868 3.93983 3.95069 3.95839 3.96062 3.96839 3.99318 3.99608 4.04548 5.00277 5.00542 5.01709 5.02266 5.03219 5.03504 5.03732 5.04357 5.04846 5.05985 5.06951 5.07154 5.10579 5.14107 5.22977 5.36299 5.40129 5.41521 5.42377 5.43172 5.43781 5.44509 5.45853 5.45973 5.46964 5.48324 5.51118 5.52264 5.55357 5.57198 5.64411 5.66246 5.66357 5.66839 5.67386 5.67957 5.68615 5.69263 5.70804 5.72484 5.75629 5.76948 5.78823 5.80260 5.81199 49.88083 49.89453 49.90266 49.91121 49.91678 49.92054 49.92261 49.92739 49.93863 49.94596 49.95533 49.96459 49.96775 49.97369 50.00321 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 -0.860976 0.393986 0.338240 -0.754706 0.333531 -0.693471 0.350149 0.421882 0.342948 -0.765868 0.362069 -0.682000 0.351891 -0.752442 0.365888 0.387231 -0.705880 0.366588 0.353168 -0.760789 0.385838 0.386005 -0.779947 0.354657 0.409345 -0.782071 0.417186 0.386990 -0.860172 0.448827 0.423610 -0.760450 0.356473 0.382225 -0.877723 0.441723 0.429215 -0.776148 0.418890 0.352418 -0.715729 0.392339 0.450364 0.310866 0.413832 -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 0.003219 0.000707 -0.000374 -0.009813 0.008132 0.000676 0.013875 0.011055 -0.015945 0.022105 0.012264 -0.021752 -0.006785 -0.004841 -0.012524 0.00000 -1.69281374e-01 1.55370318e+00 2.45505831e-01 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162.8543 168.0904 173.6658 180.1614 185.7001 193.7103 203.5760 207.5741 209.4221 211.6574 215.3759 219.9884 224.3281 228.6386 230.5758 239.9777 245.1131 253.3045 258.6686 263.3060 268.7470 272.6968 283.6740 287.3405 332.5566 401.8920 413.4352 413.7313 436.8915 440.4155 449.5406 475.4760 477.7052 492.7033 535.1906 546.3108 557.4886 563.7103 567.9597 578.5722 591.6732 605.9001 613.0673 627.4787 648.3516 649.6823 654.1951 669.9484 683.6805 693.0741 710.3896 715.8930 734.7073 743.3665 750.8631 775.4992 786.3461 799.2033 815.6014 847.5075 863.7998 877.4771 897.3510 909.4448 1598.2499 1601.4027 1603.6065 1605.9932 1610.3024 1612.7330 1630.4511 1631.7676 1640.8593 1642.2213 1650.3673 1653.6062 1659.6274 1660.5987 1690.0438 3258.8295 3266.4697 3285.3947 3296.8828 3335.3521 3362.0611 3378.1021 3386.2120 3439.0072 3454.7119 3478.1968 3492.1652 3499.2216 3507.4018 3517.4540 3526.3916 3527.9012 3537.9388 3539.7324 3560.7639 3570.7150 3613.0718 3678.1816 3696.1482 3824.2240 3830.2625 3833.1736 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF17/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF17 water 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.3547013218 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) -0.0505716724 PCM SMD-Coulomb. 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0.3348650 0.2483232 0.1913464 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= 8.81D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22897508076 -1147.22897508 1 1.143311142321e+03 -5.629601557176e+03 1.879743092792e+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. PT241S Thu Jul 18 13:29:14 2024 -19.12983 -19.12880 -19.12870 -19.12773 -19.12695 -19.12377 -19.12377 -19.12066 -19.12022 -19.11730 -19.11624 -19.11398 -19.11369 -19.11342 -19.11284 -1.03048 -1.02483 -1.02316 -1.01862 -1.01731 -1.01459 -1.01094 -1.00996 -1.00586 -1.00439 -1.00000 -0.99642 -0.99260 -0.99248 -0.98775 -0.54526 -0.54379 -0.54301 -0.54046 -0.53755 -0.53420 -0.53199 -0.53047 -0.52765 -0.52534 -0.52445 -0.52181 -0.52087 -0.51985 -0.51627 -0.44682 -0.43940 -0.43552 -0.42470 -0.41802 -0.41346 -0.40851 -0.39903 -0.39558 -0.39195 -0.38948 -0.38409 -0.37899 -0.37471 -0.36237 -0.33046 -0.32966 -0.32928 -0.32723 -0.32642 -0.32595 -0.32535 -0.32203 -0.32127 -0.31904 -0.31767 -0.31704 -0.31619 -0.31325 -0.31259 -0.00123 0.02480 0.03312 0.04238 0.05576 0.06213 0.07014 0.07731 0.08200 0.09595 0.10018 0.10424 0.10945 0.11203 0.11618 0.12350 0.12873 0.13119 0.13679 0.13881 0.14499 0.14915 0.15457 0.16042 0.16470 0.16905 0.17157 0.18047 0.18107 0.18509 0.18923 0.19319 0.19626 0.19774 0.20172 0.20355 0.21210 0.21733 0.22043 0.22377 0.22667 0.22724 0.23190 0.23680 0.23851 0.24531 0.24949 0.25401 0.25447 0.25544 0.25959 0.26283 0.26604 0.27044 0.27149 0.27369 0.27621 0.28102 0.28339 0.28588 0.28675 0.28898 0.29356 0.29457 0.30001 0.30046 0.30337 0.30850 0.31661 0.32811 0.34264 0.35348 0.35801 0.37244 0.38211 0.39316 0.41058 0.41367 0.42960 0.43957 0.45443 0.46200 0.47258 0.47801 0.48914 0.49654 0.49979 0.50857 0.51662 0.51984 0.52956 0.53433 0.53711 0.54253 0.55312 0.55560 0.56602 0.57596 0.57970 0.58725 0.59555 0.59993 0.60317 0.60682 0.61556 0.62130 0.63429 0.64026 0.64284 0.64587 0.65801 0.66541 0.66826 0.67425 0.68032 0.69075 0.69893 0.71232 0.73511 0.76340 0.94192 0.94325 0.94980 0.95816 0.96733 0.97814 0.98018 0.98384 0.99601 1.00338 1.00847 1.01507 1.01906 1.02073 1.03064 1.03522 1.04226 1.04790 1.05142 1.05467 1.06157 1.06510 1.07301 1.07886 1.08647 1.08872 1.09129 1.09324 1.09723 1.10341 1.10942 1.11439 1.12085 1.12305 1.13086 1.13694 1.13918 1.14499 1.15090 1.15673 1.16094 1.17235 1.19691 1.21004 1.23812 1.25632 1.26219 1.26523 1.27375 1.28025 1.28927 1.29326 1.29532 1.30342 1.30769 1.31364 1.32497 1.32830 1.33436 1.33663 1.35258 1.35891 1.36253 1.37313 1.38495 1.38942 1.39779 1.40162 1.40990 1.41431 1.42390 1.43009 1.44319 1.46066 1.46212 1.46699 1.47324 1.47686 1.48400 1.49497 1.50016 1.52450 1.53022 1.53741 1.54692 1.56052 1.57181 1.58092 1.58273 1.58662 1.59540 1.60528 1.61791 1.62457 1.63453 1.64544 1.65624 1.66784 1.67901 1.68842 1.69552 1.70495 1.71559 1.72754 1.73650 1.74540 1.75219 1.75965 1.76222 1.76793 1.78407 1.78969 1.80020 1.81032 1.81686 1.81885 1.83307 1.85938 1.87112 1.90071 2.01638 2.04140 2.04569 2.05908 2.06495 2.07005 2.14930 2.16309 2.19435 2.21900 2.24177 2.25015 2.26353 2.28626 2.31810 2.34032 2.34831 2.35524 2.35740 2.36773 2.37400 2.38786 2.39377 2.40464 2.42462 2.44390 2.45005 2.46876 2.49573 2.52463 2.53512 2.54804 2.56623 2.57603 2.58146 2.61263 2.67178 2.67889 2.68753 2.69835 2.70756 2.71225 2.72382 2.73659 2.73985 2.74974 2.75541 2.75849 2.76549 2.77858 2.80083 2.80997 2.82363 2.83466 2.85041 2.86521 2.87769 2.88572 2.94073 2.97676 3.06631 3.07558 3.08027 3.08551 3.08707 3.09178 3.09399 3.10065 3.10672 3.11053 3.11101 3.11390 3.11892 3.12965 3.13212 3.14268 3.14380 3.15044 3.15438 3.16267 3.16622 3.16895 3.17627 3.18352 3.19286 3.19448 3.19998 3.20866 3.21398 3.21960 3.30261 3.30859 3.31093 3.31684 3.31726 3.32097 3.32698 3.33383 3.34152 3.35560 3.36652 3.37272 3.39077 3.39397 3.40898 3.67634 3.68761 3.70442 3.71105 3.72101 3.72492 3.73480 3.73944 3.74979 3.75105 3.76001 3.76454 3.78620 3.80295 3.83840 3.91457 3.91869 3.91940 3.92186 3.92648 3.93392 3.93868 3.93983 3.95069 3.95839 3.96062 3.96839 3.99318 3.99608 4.04548 5.00277 5.00542 5.01709 5.02265 5.03219 5.03504 5.03732 5.04357 5.04846 5.05985 5.06951 5.07154 5.10579 5.14107 5.22977 5.36299 5.40129 5.41521 5.42377 5.43172 5.43781 5.44509 5.45853 5.45973 5.46964 5.48324 5.51118 5.52264 5.55357 5.57198 5.64411 5.66246 5.66357 5.66839 5.67386 5.67957 5.68615 5.69263 5.70804 5.72484 5.75629 5.76948 5.78823 5.80260 5.81199 49.88082 49.89453 49.90266 49.91121 49.91678 49.92054 49.92260 49.92739 49.93863 49.94596 49.95533 49.96459 49.96775 49.97369 50.00321 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 -0.860977 0.393985 0.338240 -0.754706 0.333532 -0.693470 0.350149 0.421882 0.342948 -0.765867 0.362069 -0.681999 0.351891 -0.752442 0.365888 0.387231 -0.705881 0.366588 0.353168 -0.760789 0.385838 0.386005 -0.779947 0.354657 0.409345 -0.782072 0.417186 0.386991 -0.860173 0.448827 0.423610 -0.760451 0.356473 0.382226 -0.877722 0.441723 0.429215 -0.776147 0.418889 0.352417 -0.715729 0.392339 0.450364 0.310866 0.413832 -0.00000 -0.4303 3.9491 0.6240 4.0212 -91.9570 -122.3326 -101.1037 -11.2926 -0.8302 -1.8366 13.1741 -17.2015 4.0273 -11.2926 -0.8302 -1.8366 15.3222 -24.7049 0.9470 93.2153 26.8903 18.1931 -68.3535 74.5824 15.5128 -7.0092 -3204.0858 -2852.2044 -1025.5119 -143.7248 227.9857 -188.8683 -38.2102 -141.4884 -45.3314 -992.2638 -842.3193 -551.5129 63.9462 9.1353 -25.5529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2289751 RMSD=5.809e-09 Dipole=-0.1173288,-1.5711909,0.1432239 Quadrupole=6.2130464,-9.397401,3.1843546,-11.7187623,0.5551027,-0.8935671 PG=C01 [X(H30O15)] 0 1.7839148896 2.1208979572 1.1776278344 0 -1.6970334705 3.2779232159 -0.2128159578 0 -0.0625544748 2.3650396353 -1.1984888718 0 3.827272097 -0.8937688852 -0.1408091005 0 4.6550351788 -1.0794320256 -0.6019091163 0 2.4692800927 1.0954423215 -1.3934300956 0 2.2769359176 1.5711058341 -0.5583393894 0 3.36297524 -0.2108832421 -0.6864528242 0 1.5887389549 0.7997118943 -1.6817864261 0 -2.6391550707 3.0911709969 0.0083848009 0 -3.0885706128 3.9436814095 0.0505104744 0 -0.0257117361 3.2516822068 -0.7938941072 0 0.6278727292 3.1403946565 -0.0828959434 0 -3.0174794464 0.942881469 -1.7835105474 0 -3.0093825896 1.7399277242 -1.2177293442 0 -3.3447978129 0.2297225675 -1.1969231024 0 -1.8346040273 -2.9969849907 -0.1453247669 0 -1.2731336083 -2.7956444654 -0.9209087847 0 -1.2233478136 -2.8948142563 0.6113479593 0 -2.7798884408 0.9241931437 1.7710316985 0 -2.7900833928 1.7269882059 1.2116927201 0 -3.1924564139 0.2305003612 1.2169431923 0 -3.7163502558 -1.0550403176 0.0335671705 0 -4.5875551244 -1.4667509154 0.0801379823 0 -3.0590594863 -1.7935245909 -0.0280735545 0 1.9903430793 -2.98937821 -0.2751723237 0 2.6638584423 -2.2775330587 -0.2478253988 0 1.3772394639 -2.7370666582 -0.9958922821 0 -0.3221974203 0.4160450602 -1.4817226299 0 -1.2749544099 0.5836738274 -1.6757061788 0 -0.2842535452 0.2908057428 -0.5030842433 0 0.2144377246 -2.5218335468 1.7151633797 0 0.4359972556 -2.954727342 2.548334039 0 0.9379622446 -2.7448589898 1.0765768805 0 -0.1796176986 0.1770073891 1.2574087496 0 -0.0521260654 -0.7604532991 1.5148891588 0 -1.0942101803 0.4240351584 1.5281174259 0 0.023370984 -2.2189974823 -2.1075403759 0 -0.0793829016 -1.2441198644 -1.9906746953 0 0.0327743219 -2.3792966278 -3.0589915297 0 4.1096499155 0.8167326377 2.048251603 0 4.0788427428 0.1467573713 1.3314451419 0 2.6069561355 1.7550145747 1.5652900125 0 3.9353217039 0.3237494122 2.859462899 0 1.1115203265 1.4173214139 1.3051760264 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=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 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:1.7839,2.1209,1.1776;-1.697,3.2779,-.2128;-.0626,2.365,-1.1985;3.8273,-.8938,-.1408;4.655,-1.0794,-.6019;2.4693,1.0954,-1.3934;2.2769,1.5711,-.5583;3.363,-.2109,-.6865;1.5887,.7997,-1.6818;-2.6392,3.0912,.0084;-3.0886,3.9437,.0505;-.0257,3.2517,-.7939;.6279,3.1404,-.0829;-3.0175,.9429,-1.7835;-3.0094,1.7399,-1.2177;-3.3448,.2297,-1.1969;-1.8346,-2.997,-.1453;-1.2731,-2.7956,-.9209;-1.2233,-2.8948,.6113;-2.7799,.9242,1.771;-2.7901,1.727,1.2117;-3.1925,.2305,1.2169;-3.7163,-1.055,.0336;-4.5876,-1.4668,.0801;-3.0591,-1.7935,-.0281;1.9903,-2.9894,-.2752;2.6639,-2.2775,-.2478;1.3772,-2.7371,-.9959;-.3222,.416,-1.4817;-1.275,.5837,-1.6757;-.2843,.2908,-.5031;.2144,-2.5218,1.7152;.436,-2.9547,2.5483;.938,-2.7449,1.0766;-.1796,.177,1.2574;-.0521,-.7605,1.5149;-1.0942,.424,1.5281;.0234,-2.219,-2.1075;-.0794,-1.2441,-1.9907;.0328,-2.3793,-3.059;4.1097,.8167,2.0483;4.0788,.1468,1.3314;2.607,1.755,1.5653;3.9353,.3237,2.8595;1.1115,1.4173,1.3052; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF17/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF17 water 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1459.3547013218 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) -0.0505716724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.922887 0.000000 3.019103 2.115757 0.000000 3.873216 6.922872 5.183558 0.000000 4.653192 7.712763 5.871622 0.965544 0.000000 2.851600 4.849252 2.839025 2.714804 3.183412 0.000000 1.886511 4.338784 2.552124 2.941680 3.561265 0.980117 0.000000 3.377193 6.164397 4.316458 0.989763 1.559148 1.733492 2.090784 0.000000 3.155927 4.369863 2.326069 3.202112 3.754929 0.972604 1.526695 2.271543 0.000000 4.676762 0.985596 2.936440 7.597150 8.424464 5.660753 5.176845 6.885632 5.097308 0.000000 5.322974 1.564912 3.634403 8.441943 9.253148 6.409925 5.898175 7.708824 5.895984 0.964636 0.000000 2.905223 1.769649 0.975289 5.697084 6.380031 3.351686 2.860421 4.846040 3.067077 2.738522 3.251613 0.000000 1.991162 2.332591 1.523946 5.149173 5.856138 3.047968 2.325537 4.367623 2.993077 3.268673 3.804605 0.972150 0.000000 5.762764 3.108549 3.331121 7.274777 8.022058 5.502724 5.470516 6.576086 4.609565 2.822971 3.517597 3.906479 4.583639 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5.903086 5.369544 6.724465 5.329742 1.825301 2.520152 3.740163 3.918686 3.104477 2.439334 2.889800 5.007031 5.225259 4.916923 0.978491 0.000000 5.323478 3.683380 4.492979 7.237683 8.161328 6.294238 5.904499 6.840425 5.620184 3.154393 3.893465 4.816563 4.975136 3.088823 2.870456 2.418669 3.757153 4.172741 3.743224 0.978997 1.549648 0.000000 6.453555 4.786744 5.154137 7.547361 8.395506 6.702456 6.570120 7.165743 5.875927 4.283929 5.038017 5.731785 6.040489 2.789603 3.142832 1.817353 2.710004 3.148021 3.151771 2.795194 3.160005 1.824132 0.000000 7.394007 5.563530 6.065735 8.437206 9.275812 7.650827 7.533755 8.085530 6.810862 4.957425 5.614322 6.621024 6.960823 3.427047 3.802351 2.460356 3.157719 3.708563 3.693161 3.441423 3.835530 2.473720 0.964714 0.000000 6.342777 5.254410 5.257620 6.945778 7.768299 6.385363 6.330463 6.646860 5.573300 4.902846 5.737820 5.936480 6.159548 3.251339 3.728677 2.354015 1.720859 2.234039 2.234175 3.271193 3.742109 2.380029 0.990550 1.566777 0.000000 5.316781 7.271843 5.808330 2.789971 3.294728 4.262117 4.578246 3.126229 4.061656 7.647597 8.600509 6.579087 6.282309 6.543396 6.946366 6.298886 3.827158 3.332385 3.335067 6.500623 6.878034 6.281356 6.033517 6.761167 5.194958 0.000000 4.706635 7.062698 5.467227 1.811018 2.350661 3.567525 3.880483 2.225354 3.561118 7.550535 8.478382 6.172860 5.790197 6.708726 7.019001 6.579595 4.556784 4.027578 4.028596 6.630325 6.921840 6.536987 6.502364 7.303966 5.747551 0.980354 0.000000 5.337546 6.800328 5.305237 3.183013 3.694174 4.004836 4.422811 3.228080 3.608876 7.149011 8.103753 6.154201 5.994970 5.785837 6.271774 5.580313 3.332711 2.652081 3.061235 6.192124 6.493674 5.880920 5.462019 6.192763 4.637639 0.979283 1.557615 0.000000 3.796627 3.419159 1.986508 4.553214 5.270993 2.874321 2.990367 3.821778 1.959312 3.839923 4.737592 2.932891 3.206467 2.762821 3.007212 3.041700 3.965111 3.396136 4.019304 4.108390 3.881175 3.944060 3.997558 4.917073 3.806009 4.289582 4.206471 3.614724 0.000000 4.456597 3.094702 2.207015 5.529147 6.251699 3.789575 3.852201 4.808361 2.871837 3.314325 4.190308 3.075137 3.562951 1.782427 2.134223 2.153780 3.934005 3.462588 4.163311 3.776345 3.455410 3.488404 3.401090 4.273237 3.398352 5.038885 5.073420 4.303905 0.986648 0.000000 3.232855 3.317088 2.198905 4.294078 5.126782 3.003682 2.863898 3.686135 2.270776 3.694483 4.638336 2.986336 3.021372 3.087915 3.168123 3.138801 3.652553 3.267818 3.503146 3.435255 3.358908 3.379316 3.725397 4.684822 3.502801 3.998167 3.918276 3.488758 0.987349 1.562787 0.000000 4.930229 6.403749 5.696282 4.375820 5.212317 5.275638 5.116138 4.584925 4.945770 6.523949 7.448746 6.299724 5.955231 5.889844 6.095694 5.359055 2.808159 3.039197 1.850608 4.565546 5.228108 4.408003 4.519994 5.181278 3.779563 2.708113 3.148439 2.957745 4.374836 4.833266 3.616664 0.000000 5.427494 7.142808 6.525884 4.793724 5.589369 6.006298 5.789960 5.153613 5.772222 7.242982 8.139395 7.064219 6.641589 6.773679 6.934959 6.201781 3.523239 3.870669 2.551261 5.098249 5.840605 5.008388 5.212951 5.791558 4.494629 3.223256 3.638745 3.673534 5.308326 5.769762 4.512582 0.964707 0.000000 4.939781 6.699227 5.682255 3.640972 4.405405 4.815992 4.805555 3.925557 4.538288 6.927918 7.874157 6.354985 6.006392 6.117602 6.399897 5.688495 3.040351 2.980180 2.215894 5.269405 5.823573 5.092428 5.060235 5.758280 4.254583 1.730468 2.225119 2.118526 4.257254 4.852957 3.633786 0.990465 1.569103 0.000000 2.764152 3.752305 3.291295 4.376841 5.330063 3.858384 3.357843 4.059436 3.486218 4.012697 4.909831 3.699345 3.351137 4.229328 4.071437 4.005607 3.844590 3.844152 3.307999 2.753816 3.036291 3.013585 3.940077 4.849518 3.718420 4.133223 4.046709 3.999125 2.753236 3.157262 1.767267 2.765603 3.442852 3.133526 0.000000 3.433217 4.690327 4.138990 4.220052 5.171068 4.273191 3.893453 4.100104 3.917306 4.878246 5.787338 4.629083 4.269886 4.751222 4.739670 4.379048 3.306904 3.400878 2.596853 3.216260 3.711564 3.306423 3.963286 4.809104 3.534065 3.513418 3.575649 3.500587 3.230599 3.671769 2.287192 1.792659 2.474088 2.260588 0.980501 0.000000 3.359433 3.396899 3.502313 5.361242 6.312785 4.656682 4.127190 5.017364 4.200337 3.436576 4.306821 3.811694 3.597158 3.864589 3.597101 3.539597 3.879687 4.049207 3.445563 1.775015 2.161897 2.130005 3.361096 4.227904 3.346630 4.941428 4.957371 4.740385 3.107283 3.212886 2.190790 3.228883 3.846871 3.791504 0.985284 1.577697 0.000000 5.720711 6.063490 4.674094 4.482625 5.001784 4.180662 4.673699 4.147887 3.426988 6.305876 7.233255 5.626403 5.760876 4.398778 5.065812 4.262630 2.812050 1.849741 3.066495 5.725490 5.873980 5.233906 4.463704 5.158726 3.742538 2.796433 3.230192 1.826778 2.730296 3.118829 2.994666 3.839437 4.731673 3.354342 4.135810 3.905771 4.631697 0.000000 4.983309 5.121176 3.695115 4.336669 4.936649 3.510831 3.940726 3.823402 2.656180 5.416957 6.335213 4.652677 4.833611 3.668556 4.252868 3.669494 3.091707 2.230845 3.286939 5.113193 5.141064 4.706861 4.166634 4.966029 3.610003 3.205096 3.410402 2.310894 1.753322 2.206678 2.147299 3.930918 4.877950 3.563038 3.546787 3.538878 4.024241 0.987219 0.000000 6.423954 6.564837 5.096988 5.012065 5.393718 4.558998 5.186058 4.628304 3.797870 6.817186 7.706611 6.069762 6.299070 4.686978 5.441780 4.656423 3.515408 2.539712 3.913438 6.492553 6.562686 5.957917 5.037212 5.659887 4.369099 3.457445 3.851703 2.488366 3.229198 3.521765 3.709800 4.779736 5.651178 4.249227 5.021067 4.852654 5.492753 0.964906 1.562852 0.000000 2.804974 6.699810 5.508708 2.792407 3.303973 3.822782 3.274483 3.015315 4.502051 7.408137 8.098343 5.577454 4.697230 8.092854 7.886669 8.151351 7.395294 7.130185 6.654407 6.895951 7.009616 7.372618 8.295105 9.204844 7.906640 4.937230 4.115430 5.418705 5.680012 6.551041 5.108062 5.140978 5.288640 4.867103 4.408231 4.482451 5.244512 6.571449 6.173171 7.274576 0.000000 3.031103 6.749051 5.335964 1.820306 2.360804 3.303883 2.974378 2.170780 3.963147 7.453292 8.211531 5.568213 4.782407 7.790671 7.699313 7.842829 6.858048 6.509568 6.154910 6.916635 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2.923176 3.848028 4.735742 3.038024 2.203300 3.418579 3.087252 4.307088 5.059392 3.010693 2.264871 5.178196 4.842620 5.246872 5.501791 5.328331 4.952527 3.950096 3.914990 4.465484 5.571166 6.503695 5.429625 4.763280 4.298083 4.756518 3.290122 3.908438 2.546964 4.060762 4.595278 4.172065 1.791005 2.478055 2.429314 5.104265 4.400472 5.884213 3.146689 3.228006 1.555000 3.403757 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:-1.522,-2.4694,.835;2.2368,-2.9337,-.1874;.5886,-2.227,-1.3101;-3.8931,.2635,-.5474;-4.6847,.3463,-1.094;-2.086,-1.3761,-1.7376;-1.9081,-1.8764,-.9137;-3.2619,-.2909,-1.0708;-1.2427,-.9196,-1.8999;3.1031,-2.6132,.1565;3.6841,-3.3817,.2041;.6596,-3.136,-.9641;-.0775,-3.1875,-.3322;3.3032,-.3015,-1.4513;3.3693,-1.1301,-.937;3.4374,.4086,-.7898;1.292,3.2559,.253;.8618,3.0256,-.595;.6278,2.998,.9231;2.6771,-.5933,2.0436;2.8857,-1.3386,1.4448;3.0234,.1986,1.5838;3.4467,1.6389,.5476;4.2243,2.1824,.7227;2.6837,2.2629,.449;-2.4377,2.6346,-.339;-2.9786,1.8225,-.4339;-1.7151,2.5415,-.9934;.5409,-.2459,-1.4485;1.5238,-.2406,-1.535;.3749,-.2036,-.4762;-.8374,2.3123,1.8218;-1.2198,2.6384,2.6453;-1.5139,2.4625,1.114;.0598,-.2432,1.2623;-.2535,.6385,1.5554;.9678,-.3577,1.6273;-.1789,2.3375,-1.9607;.0754,1.3864,-1.8879;-.1111,2.5663,-2.8956;-4.1176,-1.6323,1.4905;-4.1232,-.9135,.822;-2.4329,-2.2733,1.1404;-4.1202,-1.1809,2.3436;-.9978,-1.6774,1.0828; 0.3348650 0.2483232 0.1913464 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= 8.81D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22897508076 -1147.22897508 1 1.143311142321e+03 -5.629601557176e+03 1.879743092792e+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. PT16438.800S Thu Jul 18 13:47:35 2024 -19.12983 -19.12880 -19.12870 -19.12773 -19.12695 -19.12377 -19.12377 -19.12066 -19.12022 -19.11730 -19.11624 -19.11398 -19.11369 -19.11342 -19.11284 -1.03048 -1.02483 -1.02316 -1.01862 -1.01731 -1.01459 -1.01094 -1.00996 -1.00586 -1.00439 -1.00000 -0.99642 -0.99260 -0.99248 -0.98775 -0.54526 -0.54379 -0.54301 -0.54046 -0.53755 -0.53420 -0.53199 -0.53047 -0.52765 -0.52534 -0.52445 -0.52181 -0.52087 -0.51985 -0.51627 -0.44682 -0.43940 -0.43552 -0.42470 -0.41802 -0.41346 -0.40851 -0.39903 -0.39558 -0.39195 -0.38948 -0.38409 -0.37899 -0.37471 -0.36237 -0.33046 -0.32966 -0.32928 -0.32723 -0.32642 -0.32595 -0.32535 -0.32203 -0.32127 -0.31904 -0.31767 -0.31704 -0.31619 -0.31325 -0.31259 -0.00123 0.02480 0.03312 0.04238 0.05576 0.06213 0.07014 0.07731 0.08200 0.09595 0.10018 0.10424 0.10945 0.11203 0.11618 0.12350 0.12873 0.13119 0.13679 0.13881 0.14499 0.14915 0.15457 0.16042 0.16470 0.16905 0.17157 0.18047 0.18107 0.18509 0.18923 0.19319 0.19626 0.19774 0.20172 0.20355 0.21210 0.21733 0.22043 0.22377 0.22667 0.22724 0.23190 0.23680 0.23851 0.24531 0.24949 0.25401 0.25447 0.25544 0.25959 0.26283 0.26604 0.27044 0.27149 0.27369 0.27621 0.28102 0.28339 0.28588 0.28675 0.28898 0.29356 0.29457 0.30001 0.30046 0.30337 0.30850 0.31661 0.32811 0.34264 0.35348 0.35801 0.37244 0.38211 0.39316 0.41058 0.41367 0.42960 0.43957 0.45443 0.46200 0.47258 0.47801 0.48914 0.49654 0.49979 0.50857 0.51662 0.51984 0.52956 0.53433 0.53711 0.54253 0.55312 0.55560 0.56602 0.57596 0.57970 0.58725 0.59555 0.59993 0.60317 0.60682 0.61556 0.62130 0.63429 0.64026 0.64284 0.64587 0.65801 0.66541 0.66826 0.67425 0.68032 0.69075 0.69893 0.71232 0.73511 0.76340 0.94192 0.94325 0.94980 0.95816 0.96733 0.97814 0.98018 0.98384 0.99601 1.00338 1.00847 1.01507 1.01906 1.02073 1.03064 1.03522 1.04226 1.04790 1.05142 1.05467 1.06157 1.06510 1.07301 1.07886 1.08647 1.08872 1.09129 1.09324 1.09723 1.10341 1.10942 1.11439 1.12085 1.12305 1.13086 1.13694 1.13918 1.14499 1.15090 1.15673 1.16094 1.17235 1.19691 1.21004 1.23812 1.25632 1.26219 1.26523 1.27375 1.28025 1.28927 1.29326 1.29532 1.30342 1.30769 1.31364 1.32497 1.32830 1.33436 1.33663 1.35258 1.35891 1.36253 1.37313 1.38495 1.38942 1.39779 1.40162 1.40990 1.41431 1.42390 1.43009 1.44319 1.46066 1.46212 1.46699 1.47324 1.47686 1.48400 1.49497 1.50016 1.52450 1.53022 1.53741 1.54692 1.56052 1.57181 1.58092 1.58273 1.58662 1.59540 1.60528 1.61791 1.62457 1.63453 1.64544 1.65624 1.66784 1.67901 1.68842 1.69552 1.70495 1.71559 1.72754 1.73650 1.74540 1.75219 1.75965 1.76222 1.76793 1.78407 1.78969 1.80020 1.81032 1.81686 1.81885 1.83307 1.85938 1.87112 1.90071 2.01638 2.04140 2.04569 2.05908 2.06495 2.07005 2.14930 2.16309 2.19435 2.21900 2.24177 2.25015 2.26353 2.28626 2.31810 2.34032 2.34831 2.35524 2.35740 2.36773 2.37400 2.38786 2.39377 2.40464 2.42462 2.44390 2.45005 2.46876 2.49573 2.52463 2.53512 2.54804 2.56623 2.57603 2.58146 2.61263 2.67178 2.67889 2.68753 2.69835 2.70756 2.71225 2.72382 2.73659 2.73985 2.74974 2.75541 2.75849 2.76549 2.77858 2.80083 2.80997 2.82363 2.83466 2.85041 2.86521 2.87769 2.88572 2.94073 2.97676 3.06631 3.07558 3.08027 3.08551 3.08707 3.09178 3.09399 3.10065 3.10672 3.11053 3.11101 3.11390 3.11892 3.12965 3.13212 3.14268 3.14380 3.15044 3.15438 3.16267 3.16622 3.16895 3.17627 3.18352 3.19286 3.19448 3.19998 3.20866 3.21398 3.21960 3.30261 3.30859 3.31093 3.31684 3.31726 3.32097 3.32698 3.33383 3.34152 3.35560 3.36652 3.37272 3.39077 3.39397 3.40898 3.67634 3.68761 3.70442 3.71105 3.72101 3.72492 3.73480 3.73944 3.74979 3.75105 3.76001 3.76454 3.78620 3.80295 3.83840 3.91457 3.91869 3.91940 3.92186 3.92648 3.93392 3.93868 3.93983 3.95069 3.95839 3.96062 3.96839 3.99318 3.99608 4.04548 5.00277 5.00542 5.01709 5.02265 5.03219 5.03504 5.03732 5.04357 5.04846 5.05985 5.06951 5.07154 5.10579 5.14107 5.22977 5.36299 5.40129 5.41521 5.42377 5.43172 5.43781 5.44509 5.45853 5.45973 5.46964 5.48324 5.51118 5.52264 5.55357 5.57198 5.64411 5.66246 5.66357 5.66839 5.67386 5.67957 5.68615 5.69263 5.70804 5.72484 5.75629 5.76948 5.78823 5.80260 5.81199 49.88082 49.89453 49.90266 49.91121 49.91678 49.92054 49.92260 49.92739 49.93863 49.94596 49.95533 49.96459 49.96775 49.97369 50.00321 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 -0.860977 0.393985 0.338240 -0.754706 0.333532 -0.693470 0.350149 0.421882 0.342948 -0.765867 0.362069 -0.681999 0.351891 -0.752442 0.365888 0.387231 -0.705881 0.366588 0.353168 -0.760789 0.385838 0.386005 -0.779947 0.354657 0.409345 -0.782072 0.417186 0.386991 -0.860173 0.448827 0.423610 -0.760451 0.356473 0.382226 -0.877722 0.441723 0.429215 -0.776147 0.418889 0.352417 -0.715729 0.392339 0.450364 0.310866 0.413832 -0.00000 -0.4303 3.9491 0.6240 4.0212 -91.9570 -122.3326 -101.1037 -11.2926 -0.8302 -1.8366 13.1741 -17.2015 4.0273 -11.2926 -0.8302 -1.8366 15.3222 -24.7049 0.9470 93.2153 26.8903 18.1931 -68.3535 74.5824 15.5128 -7.0092 -3204.0858 -2852.2044 -1025.5119 -143.7248 227.9857 -188.8683 -38.2102 -141.4884 -45.3314 -992.2638 -842.3193 -551.5129 63.9462 9.1353 -25.5529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2289751 RMSD=5.809e-09 Dipole=-0.1173288,-1.5711909,0.1432239 Quadrupole=6.2130464,-9.397401,3.1843546,-11.7187623,0.5551027,-0.8935671 PG=C01 [X(H30O15)] 0 1.7839148896 2.1208979572 1.1776278344 0 -1.6970334705 3.2779232159 -0.2128159578 0 -0.0625544748 2.3650396353 -1.1984888718 0 3.827272097 -0.8937688852 -0.1408091005 0 4.6550351788 -1.0794320256 -0.6019091163 0 2.4692800927 1.0954423215 -1.3934300956 0 2.2769359176 1.5711058341 -0.5583393894 0 3.36297524 -0.2108832421 -0.6864528242 0 1.5887389549 0.7997118943 -1.6817864261 0 -2.6391550707 3.0911709969 0.0083848009 0 -3.0885706128 3.9436814095 0.0505104744 0 -0.0257117361 3.2516822068 -0.7938941072 0 0.6278727292 3.1403946565 -0.0828959434 0 -3.0174794464 0.942881469 -1.7835105474 0 -3.0093825896 1.7399277242 -1.2177293442 0 -3.3447978129 0.2297225675 -1.1969231024 0 -1.8346040273 -2.9969849907 -0.1453247669 0 -1.2731336083 -2.7956444654 -0.9209087847 0 -1.2233478136 -2.8948142563 0.6113479593 0 -2.7798884408 0.9241931437 1.7710316985 0 -2.7900833928 1.7269882059 1.2116927201 0 -3.1924564139 0.2305003612 1.2169431923 0 -3.7163502558 -1.0550403176 0.0335671705 0 -4.5875551244 -1.4667509154 0.0801379823 0 -3.0590594863 -1.7935245909 -0.0280735545 0 1.9903430793 -2.98937821 -0.2751723237 0 2.6638584423 -2.2775330587 -0.2478253988 0 1.3772394639 -2.7370666582 -0.9958922821 0 -0.3221974203 0.4160450602 -1.4817226299 0 -1.2749544099 0.5836738274 -1.6757061788 0 -0.2842535452 0.2908057428 -0.5030842433 0 0.2144377246 -2.5218335468 1.7151633797 0 0.4359972556 -2.954727342 2.548334039 0 0.9379622446 -2.7448589898 1.0765768805 0 -0.1796176986 0.1770073891 1.2574087496 0 -0.0521260654 -0.7604532991 1.5148891588 0 -1.0942101803 0.4240351584 1.5281174259 0 0.023370984 -2.2189974823 -2.1075403759 0 -0.0793829016 -1.2441198644 -1.9906746953 0 0.0327743219 -2.3792966278 -3.0589915297 0 4.1096499155 0.8167326377 2.048251603 0 4.0788427428 0.1467573713 1.3314451419 0 2.6069561355 1.7550145747 1.5652900125 0 3.9353217039 0.3237494122 2.859462899 0 1.1115203265 1.4173214139 1.3051760264 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 scrf=(smd,Solvent=Water) 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:1.7839,2.1209,1.1776;-1.697,3.2779,-.2128;-.0626,2.365,-1.1985;3.8273,-.8938,-.1408;4.655,-1.0794,-.6019;2.4693,1.0954,-1.3934;2.2769,1.5711,-.5583;3.363,-.2109,-.6865;1.5887,.7997,-1.6818;-2.6392,3.0912,.0084;-3.0886,3.9437,.0505;-.0257,3.2517,-.7939;.6279,3.1404,-.0829;-3.0175,.9429,-1.7835;-3.0094,1.7399,-1.2177;-3.3448,.2297,-1.1969;-1.8346,-2.997,-.1453;-1.2731,-2.7956,-.9209;-1.2233,-2.8948,.6113;-2.7799,.9242,1.771;-2.7901,1.727,1.2117;-3.1925,.2305,1.2169;-3.7163,-1.055,.0336;-4.5876,-1.4668,.0801;-3.0591,-1.7935,-.0281;1.9903,-2.9894,-.2752;2.6639,-2.2775,-.2478;1.3772,-2.7371,-.9959;-.3222,.416,-1.4817;-1.275,.5837,-1.6757;-.2843,.2908,-.5031;.2144,-2.5218,1.7152;.436,-2.9547,2.5483;.938,-2.7449,1.0766;-.1796,.177,1.2574;-.0521,-.7605,1.5149;-1.0942,.424,1.5281;.0234,-2.219,-2.1075;-.0794,-1.2441,-1.9907;.0328,-2.3793,-3.059;4.1097,.8167,2.0483;4.0788,.1468,1.3314;2.607,1.755,1.5653;3.9353,.3237,2.8595;1.1115,1.4173,1.3052; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF17/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF17 water 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 1459.3547013218 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) -0.0505716724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.922887 0.000000 3.019103 2.115757 0.000000 3.873216 6.922872 5.183558 0.000000 4.653192 7.712763 5.871622 0.965544 0.000000 2.851600 4.849252 2.839025 2.714804 3.183412 0.000000 1.886511 4.338784 2.552124 2.941680 3.561265 0.980117 0.000000 3.377193 6.164397 4.316458 0.989763 1.559148 1.733492 2.090784 0.000000 3.155927 4.369863 2.326069 3.202112 3.754929 0.972604 1.526695 2.271543 0.000000 4.676762 0.985596 2.936440 7.597150 8.424464 5.660753 5.176845 6.885632 5.097308 0.000000 5.322974 1.564912 3.634403 8.441943 9.253148 6.409925 5.898175 7.708824 5.895984 0.964636 0.000000 2.905223 1.769649 0.975289 5.697084 6.380031 3.351686 2.860421 4.846040 3.067077 2.738522 3.251613 0.000000 1.991162 2.332591 1.523946 5.149173 5.856138 3.047968 2.325537 4.367623 2.993077 3.268673 3.804605 0.972150 0.000000 5.762764 3.108549 3.331121 7.274777 8.022058 5.502724 5.470516 6.576086 4.609565 2.822971 3.517597 3.906479 4.583639 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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:-1.522,-2.4694,.835;2.2368,-2.9337,-.1874;.5886,-2.227,-1.3101;-3.8931,.2635,-.5474;-4.6847,.3463,-1.094;-2.086,-1.3761,-1.7376;-1.9081,-1.8764,-.9137;-3.2619,-.2909,-1.0708;-1.2427,-.9196,-1.8999;3.1031,-2.6132,.1565;3.6841,-3.3817,.2041;.6596,-3.136,-.9641;-.0775,-3.1875,-.3322;3.3032,-.3015,-1.4513;3.3693,-1.1301,-.937;3.4374,.4086,-.7898;1.292,3.2559,.253;.8618,3.0256,-.595;.6278,2.998,.9231;2.6771,-.5933,2.0436;2.8857,-1.3386,1.4448;3.0234,.1986,1.5838;3.4467,1.6389,.5476;4.2243,2.1824,.7227;2.6837,2.2629,.449;-2.4377,2.6346,-.339;-2.9786,1.8225,-.4339;-1.7151,2.5415,-.9934;.5409,-.2459,-1.4485;1.5238,-.2406,-1.535;.3749,-.2036,-.4762;-.8374,2.3123,1.8218;-1.2198,2.6384,2.6453;-1.5139,2.4625,1.114;.0598,-.2432,1.2623;-.2535,.6385,1.5554;.9678,-.3577,1.6273;-.1789,2.3375,-1.9607;.0754,1.3864,-1.8879;-.1111,2.5663,-2.8956;-4.1176,-1.6323,1.4905;-4.1232,-.9135,.822;-2.4329,-2.2733,1.1404;-4.1202,-1.1809,2.3436;-.9978,-1.6774,1.0828; 0.3348650 0.2483232 0.1913464 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= 4.83D-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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24063511661 -1147.26882500161 -0.028189884998 -1147.26893755909 -0.000112557484 -1147.26895747194 -0.000019912850 -1147.26896797389 -0.000010501945 -1147.26896805931 -0.000000085420 -1147.26896808521 -0.000000025899 -1147.26896808559 -0.000000000389 -1147.26896809 8 1.143207664834e+03 -5.629991741230e+03 1.880196761329e+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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6.03516 6.93698 6.94838 6.95542 6.96460 6.96741 6.97201 6.98121 6.99266 7.00391 7.00725 7.01732 7.01865 7.02476 7.02994 7.03389 7.04667 7.05648 7.05723 7.06063 7.06979 7.07122 7.08295 7.10238 7.10580 7.11114 7.12403 7.13832 7.15192 7.16340 7.20370 14.36553 14.36802 14.37372 14.37626 14.37708 14.38155 14.38210 14.38334 14.38876 14.39387 14.39437 14.39589 14.40016 14.40383 14.40638 14.40985 14.41504 14.41950 14.42189 14.42583 14.42854 14.43358 14.44032 14.44419 14.44857 14.45240 14.45709 14.45816 14.46048 14.46562 14.46684 14.47315 14.47488 14.47813 14.47995 14.49096 14.49658 14.50043 14.50366 14.51191 14.51726 14.51866 14.52950 14.55556 14.58877 14.66602 14.67517 14.68020 14.68188 14.68286 14.68570 14.68803 14.69432 14.70002 14.71107 14.71621 14.71987 14.72696 14.73749 14.81096 15.05228 15.05953 15.06227 15.06871 15.06954 15.07103 15.07514 15.08104 15.08239 15.08858 15.08906 15.09240 15.10070 15.11071 15.13326 50.00458 50.02555 50.02897 50.03213 50.04351 50.05007 50.05593 50.05982 50.06108 50.07344 50.08431 50.09450 50.10331 50.12378 50.16169 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 -0.893245 0.442492 0.380540 -0.827684 0.298887 -0.774897 0.411715 0.520838 0.334390 -0.745639 0.316038 -0.724758 0.331319 -0.820138 0.388634 0.415413 -0.785907 0.394627 0.381715 -0.855386 0.411081 0.425243 -0.777093 0.306975 0.472201 -0.899551 0.468649 0.436378 -0.934942 0.465818 0.520107 -0.765512 0.317440 0.460154 -0.920887 0.443007 0.465170 -0.782094 0.477357 0.316342 -0.758497 0.471742 0.447843 0.285710 0.458404 -0.00000 -0.4566 3.8153 0.5764 3.8855 -91.0832 -119.9301 -99.9304 -10.7729 -0.8716 -1.7068 12.5647 -16.2822 3.7175 -10.7729 -0.8716 -1.7068 13.0307 -25.0949 0.7432 90.2159 25.4254 17.4457 -65.7358 72.7579 15.2610 -6.5774 -3184.8999 -2808.3664 -1014.2873 -135.1006 222.4326 -182.1913 -37.4800 -138.2117 -43.6407 -975.4616 -833.2558 -546.8497 61.5803 7.2437 -24.3501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2689681 RMSD=7.071e-09 Dipole=-0.0963309,-1.5201119,0.1298032 Quadrupole=5.9133379,-8.8685539,2.9552159,-11.1621994,0.5930749,-0.883138 PG=C01 [X(H30O15)] 0 1.7839148896 2.1208979572 1.1776278344 0 -1.6970334705 3.2779232159 -0.2128159578 0 -0.0625544748 2.3650396353 -1.1984888718 0 3.827272097 -0.8937688852 -0.1408091005 0 4.6550351788 -1.0794320256 -0.6019091163 0 2.4692800927 1.0954423215 -1.3934300956 0 2.2769359176 1.5711058341 -0.5583393894 0 3.36297524 -0.2108832421 -0.6864528242 0 1.5887389549 0.7997118943 -1.6817864261 0 -2.6391550707 3.0911709969 0.0083848009 0 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