Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF3 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8443,-3.2355,-.2577;-1.1041,-3.3068,1.1507;2.6168,-1.6466,.1482;-2.1618,2.2005,1.3307;-2.0521,1.2576,1.1013;-.3215,-.157,-1.8088;-.7007,-.1966,-.8976;-1.3287,2.4127,1.7893;-.9151,.4505,-2.3084;-1.8445,-3.083,.5401;-2.6062,-3.5857,.8452;2.9271,-.7804,.4714;2.683,-.1444,-.2281;1.182,3.4177,-.2015;1.5104,2.6113,-.65;.2722,3.529,-.5344;-1.5378,3.4363,-.9705;-1.8334,2.9935,-.1346;-2.0046,4.2777,-1.0003;.8785,-.236,2.2152;1.633,-.4155,1.6107;.8477,.7369,2.3096;.3729,-3.4788,2.061;.9731,-3.4671,1.2857;.4564,-2.595,2.4352;-1.9353,1.6714,-3.0101;-1.8361,2.3537,-2.3105;-2.8295,1.3352,-2.8968;.5154,2.5098,2.2256;.8637,3.1034,2.8977;.8246,2.8687,1.3549;-.3098,-2.961,-1.8451;-.3303,-1.9936,-1.9796;-.9534,-3.1101,-1.13;1.9947,1.0603,-1.3836;2.4537,1.1492,-2.225;1.1323,.6138,-1.5935;-1.3366,-.3716,.6789;-1.6801,-1.2872,.6907;1.0979,-3.1559,-.9036;-.5269,-.3822,1.2478;2.3775,-3.9795,-.5546; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520718/Gau-3522472.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520718/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF3/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 14H2O CONF3 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 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 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 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 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 (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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 24 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 35 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8127 1.7874 0.9902 0.9623 0.9854 1.7435 0.9752 0.9765 0.9744 1.6982 1.8289 0.9877 0.9854 1.8445 1.6595 1.7089 1.8975 1.7389 0.9623 1.8932 1.8096 0.9764 1.7623 1.8056 0.9794 0.9751 1.6886 1.7829 1.8642 0.991 0.9626 1.7483 0.9833 0.978 1.7124 1.8057 0.9805 0.9633 0.9822 0.962 0.962 0.9913 0.9769 0.9735 1.7047 0.9626 0.9936 0.9779 0.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 24 24 40 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 16 16 16 18 18 19 21 21 22 2 2 24 9 9 27 8 8 8 22 22 30 33 33 34 10 13 13 13 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 39 24 40 42 40 42 42 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 18 19 27 19 27 27 22 41 41 24 25 25 27 28 28 22 30 31 30 31 31 34 40 40 32 15 36 37 36 37 37 7 39 41 39 41 41 38 97.3488 113.3819 120.7093 101.8992 115.8637 106.1754 102.994 103.0902 97.9938 163.399 105.1417 92.5096 103.6037 124.332 107.8877 118.5961 161.8592 106.2319 100.9383 96.0537 130.1589 124.3302 92.5689 105.1706 99.465 98.3203 104.5001 103.0192 98.8699 96.5709 115.7655 112.0726 105.7803 108.5943 115.771 105.3689 105.4803 96.526 96.0048 100.7063 104.0713 98.1083 104.6208 104.6385 98.0103 122.9597 96.8706 120.4517 109.8114 106.1006 103.8273 101.9213 97.0476 163.1315 114.8734 116.0557 99.5682 114.139 104.0069 105.7115 105.5077 133.933 101.353 103.7563 103.1171 105.6877 163.7362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 2 3 7 9 13 15 16 18 21 22 24 27 31 33 37 40 41 2 3 7 9 13 15 16 18 21 22 24 27 31 33 37 40 41 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 1 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 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 -2 173.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3582 176.8636 173.1089 171.2514 174.8633 170.7934 175.83 177.3634 168.6685 170.4432 173.354 178.2664 171.0605 177.7102 173.0896 183.738 189.1455 173.9875 181.8509 176.4264 179.7266 181.0511 172.949 184.7752 181.4556 184.1738 175.0889 180.225 186.3848 170.0977 184.2936 177.5342 184.2161 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 24 24 40 40 42 42 3 3 40 40 42 42 3 3 24 24 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 37 37 7 7 7 9 9 9 33 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 8 18 5 18 4 4 4 4 4 4 2 11 39 2 11 34 3 3 13 13 3 3 3 21 21 21 15 15 15 31 31 31 15 15 15 16 16 16 16 16 16 31 31 31 16 16 18 18 19 19 21 21 21 41 41 41 21 21 21 22 22 22 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 32 32 38 38 38 12 12 12 12 12 12 23 23 23 23 23 23 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 5 5 8 8 38 38 38 29 29 29 34 34 34 39 39 39 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 29 29 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 34 34 39 39 39 13 21 13 21 13 21 2 25 2 25 2 25 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 34 40 34 40 34 40 13 15 36 13 15 36 13 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 38 38 29 29 7 39 41 22 30 31 32 32 32 38 38 38 22 41 22 41 15 36 37 15 36 37 18 19 27 18 19 27 8 22 30 8 22 30 13 36 37 13 36 37 9 28 9 28 9 28 8 30 31 8 30 31 5 7 39 5 7 39 10 10 10 10 10 -125.8336 -25.9473 -20.8587 79.0277 109.1283 -150.9853 113.1807 12.2006 -1.8146 -102.7947 -115.9724 143.0476 1.263 -103.8684 102.527 -2.6043 -136.3744 118.4943 -89.0278 152.6326 25.5395 15.7419 -102.5977 130.3092 51.2597 -55.5193 154.3777 47.5987 -56.6404 -163.4195 19.349 -78.7298 -88.7106 173.2106 123.9189 25.8401 59.1635 -58.6251 179.9099 169.9187 52.1301 -69.3348 -40.3217 -158.1104 80.4247 -34.8423 109.2833 -141.1199 -161.0488 -16.9232 92.6736 79.2753 -136.5991 -27.0023 141.6029 -113.6166 2.8998 107.6804 -89.8324 14.9482 -27.3888 74.159 43.667 -61.8262 -69.4464 162.9645 37.7667 -57.1895 168.285 54.0149 -48.6269 -171.0113 48.0454 58.6072 172.989 -42.6822 -155.5425 -54.3826 -48.7751 52.3849 144.2177 -77.5144 35.3213 43.6404 -178.0917 -65.256 96.2963 -153.7915 -15.124 -7.6259 102.2863 -119.0462 -99.8835 -0.3534 133.5303 6.653 106.1831 -119.9332 -128.8585 92.4506 -22.1932 -27.1343 -165.8252 79.531 45.7428 152.1331 -58.3929 47.9973 -177.7633 -71.373 126.8609 -97.5182 28.1402 21.0623 156.6832 -77.6583 -126.4251 -18.4374 91.0819 -19.0582 88.9295 -161.5512 -62.2497 41.9192 179.6152 51.4382 -56.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1297.6761949758 42 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= 476 RedAO= T EigKep= 1.19D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 25 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00129 0.00253 0.00324 0.00345 0.00383 0.00411 0.00439 0.00463 0.00488 0.00538 0.00654 0.00697 0.00762 0.00906 0.00925 0.01154 0.01323 0.01450 0.01554 0.01682 0.01819 0.02276 0.02344 0.02520 0.02726 0.02929 0.03031 0.03088 0.03455 0.03552 0.03690 0.03816 0.03822 0.03934 0.04071 0.04176 0.04231 0.04293 0.04406 0.04490 0.04670 0.04745 0.04805 0.04861 0.04973 0.05015 0.05223 0.05269 0.05321 0.05401 0.05429 0.05525 0.05547 0.05738 0.05824 0.05865 0.05898 0.05961 0.06065 0.06092 0.06179 0.06226 0.06286 0.06337 0.06441 0.06498 0.06526 0.06722 0.06754 0.06812 0.06886 0.06996 0.07155 0.07188 0.07282 0.07323 0.07436 0.07689 0.07802 0.07962 0.08247 0.08468 0.08635 0.09290 0.09498 0.09934 0.10470 0.11219 0.12448 0.14252 0.14584 0.38364 0.39311 0.40343 0.41272 0.42336 0.44413 0.46485 0.46709 0.47697 0.48088 0.48494 0.48865 0.49180 0.49329 0.49527 0.50040 0.50535 0.51212 0.51472 0.51829 0.53487 0.54917 0.54948 0.54987 0.55030 0.55057 0.55526 0.77769 -3.34097816e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.44023 3.45416 1.86783 1.82321 1.86385 3.36364 1.84983 1.85023 1.84877 3.29620 3.45528 1.86483 1.85796 3.49111 3.24488 3.30786 3.51900 3.38233 1.82312 3.52069 3.48787 1.85171 3.35927 3.41327 1.85294 1.84968 3.28763 3.42149 3.48736 1.87088 1.82411 3.35273 1.86208 1.85279 3.36637 3.42300 1.85223 1.83763 1.85886 1.82364 1.82324 1.87077 1.84956 1.84708 3.31683 1.82411 1.87293 1.84796 1.86240 1.56042 1.97551 2.11777 1.77956 2.14039 1.85913 1.80102 1.79553 1.73348 2.85981 1.83490 1.58070 1.82923 2.24024 1.85147 2.04209 2.86939 1.86263 1.80036 1.63320 2.28730 2.21931 1.53379 1.83417 1.74115 1.74343 1.82957 1.87555 1.74514 1.68370 2.03353 1.88841 1.85200 1.96110 2.01756 1.84552 1.86255 1.67515 1.68626 1.79580 1.81495 1.71801 1.93146 1.83572 1.68039 2.18548 1.68962 2.12777 1.86325 1.85490 1.82093 1.81644 1.69922 2.90957 1.93910 2.05705 1.74893 2.03354 1.78527 1.84947 1.86195 2.35036 1.73198 1.82168 1.79496 1.83475 2.83718 2.98627 3.03733 3.06074 3.02658 2.98426 3.05736 3.03862 3.01693 3.02592 2.97786 2.97191 3.02603 3.09816 2.98084 3.11147 2.99246 3.20974 3.35165 3.05489 3.18642 3.03724 3.12682 3.15200 2.99839 3.23642 3.14419 3.25053 3.04018 3.21234 3.28410 2.97833 3.24352 3.06864 3.21440 -2.18875 -0.41146 -0.41420 1.36309 1.86495 -2.64094 2.12090 0.31762 0.14342 -1.65986 -1.91068 2.56922 0.08776 -1.75978 1.69052 -0.15703 -2.34119 2.09445 -1.52239 2.68409 0.40217 0.31058 -1.76612 2.23514 0.75029 -1.15130 2.55066 0.64907 -1.14148 -3.04307 0.28854 -1.43733 -1.58733 2.96998 2.11900 0.39313 1.01878 -0.95842 -3.10834 2.94496 0.96776 -1.18215 -0.67880 -2.65600 1.47727 -0.60150 1.96009 -2.42252 -2.86342 -0.30183 1.59874 1.37244 -2.34916 -0.44858 2.33551 -2.11824 -0.14671 1.68273 -1.67399 0.15544 -0.49497 1.30197 0.82128 -1.02334 -1.19026 2.80051 0.66832 -1.05207 2.84398 0.82891 -0.55205 -2.76050 1.07421 0.80165 2.79387 -0.99694 -2.75691 -0.98339 -0.89145 0.88207 2.47680 -1.37484 0.62309 0.70861 3.14016 -1.14510 1.73977 -2.61946 -0.26648 -0.16660 1.75735 -2.17285 -1.73769 -0.04478 2.29484 0.14675 1.83967 -2.10390 -2.24830 1.59498 -0.40956 -0.42595 -2.86585 1.41279 0.86882 2.85237 -0.94460 1.03895 -3.10567 -1.12212 2.21298 -1.64308 0.50360 0.34300 2.77012 -1.36638 -2.16509 -0.27021 1.64865 -0.28369 1.61119 -2.75314 -1.28426 0.57666 -2.83057 1.14764 -0.73517 0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00000 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00007 0.00005 -0.00000 -0.00001 0.00002 0.00007 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00003 0.00004 0.00001 0.00003 -0.00001 -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 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 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-0.00035 0.00003 0.00003 0.00005 -0.00017 0.00000 0.00002 0.00006 0.00026 0.00022 0.00004 0.00006 -0.00024 -0.00029 0.00001 -0.00039 -0.00019 0.00002 -0.00047 0.00042 0.00001 -0.00011 0.00031 0.00003 0.00008 0.00009 -0.00020 -0.00091 -0.00000 0.00003 -0.00068 0.00009 0.00014 0.00032 -0.00112 0.00002 0.00004 0.00010 0.00003 0.00003 0.00004 0.00003 0.00007 0.00001 0.00003 0.00010 -0.00004 0.00001 0.00009 -0.00038 -0.00000 0.00011 0.00014 0.00003 -0.00035 0.00026 0.00005 0.00029 -0.00002 -0.00032 -0.00035 0.00073 -0.00012 -0.00023 0.00016 0.00004 -0.00011 -0.00003 -0.00020 0.00064 -0.00037 -0.00005 -0.00013 -0.00084 -0.00005 0.00011 0.00002 0.00011 -0.00064 -0.00030 0.00009 0.00112 -0.00019 0.00001 -0.00019 0.00036 0.00027 0.00054 0.00001 0.00008 -0.00043 -0.00003 -0.00009 0.00059 0.00007 -0.00042 -0.00019 0.00005 0.00005 0.00060 0.00039 -0.00016 0.00081 -0.00055 0.00035 -0.00055 0.00018 -0.00005 0.00041 -0.00009 -0.00062 0.00003 0.00033 0.00002 -0.00002 -0.00034 -0.00018 -0.00028 -0.00006 -0.00013 -0.00047 0.00009 -0.00069 0.00062 -0.00010 -0.00033 0.00006 -0.00033 0.00000 0.00008 -0.00027 0.00004 -0.00006 -0.00013 -0.00032 -0.00027 -0.00028 0.00042 0.00012 -0.00025 -0.00056 -0.00091 -0.00028 -0.00001 0.00013 0.00006 -0.00031 0.00006 0.00036 0.00068 -0.00030 0.00079 -0.00019 0.00046 -0.00053 0.00045 -0.00011 0.00082 0.00026 0.00067 0.00011 -0.00026 -0.00048 -0.00022 -0.00045 -0.00006 -0.00028 0.00001 0.00059 -0.00019 -0.00034 0.00024 -0.00054 -0.00054 -0.00044 -0.00058 -0.00048 -0.00007 0.00003 0.00029 -0.00025 0.00041 -0.00012 -0.00026 -0.00079 0.00053 -0.00052 0.00005 0.00035 -0.00069 -0.00013 0.00110 0.00005 0.00062 -0.00003 0.00033 0.00043 -0.00074 -0.00038 -0.00027 -0.00036 0.00000 0.00010 -0.00105 -0.00094 -0.00082 -0.00070 -0.00042 -0.00030 -0.00248 -0.00245 0.00107 0.00087 0.00243 0.00185 0.00267 -0.00053 -0.00033 -0.00073 0.00140 0.00166 0.00129 -0.00024 0.00005 -0.00011 -0.00010 0.00037 -0.00027 0.00020 0.00012 -0.00044 -0.00042 0.00054 -0.00003 -0.00001 0.00065 0.00068 -0.00056 0.00050 0.00053 -0.00071 -0.00004 -0.00016 -0.00080 -0.00010 -0.00022 -0.00086 0.00001 0.00051 0.00064 -0.00006 0.00044 0.00057 0.00090 0.00047 0.00048 0.00005 -0.00048 -0.00091 -0.00005 0.00014 -0.00008 -0.00000 0.00019 -0.00003 -0.00088 -0.00061 -0.00044 -0.00082 -0.00054 -0.00037 -0.00176 -0.00100 0.00125 0.00055 0.00017 0.00012 0.00026 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00007 -0.00009 0.00001 0.00001 0.00011 0.00014 -0.00008 0.00020 0.00004 0.00000 0.00010 0.00013 -0.00000 -0.00001 0.00025 0.00000 0.00002 0.00012 0.00022 0.00013 0.00000 0.00001 0.00019 0.00003 0.00002 0.00006 0.00006 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00013 0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00008 0.00006 -0.00004 -0.00004 0.00010 -0.00007 -0.00004 -0.00002 0.00006 -0.00002 0.00007 -0.00007 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00006 -0.00003 0.00007 0.00004 -0.00005 -0.00008 0.00011 0.00004 -0.00002 -0.00001 0.00003 -0.00005 0.00007 0.00006 0.00003 -0.00002 -0.00008 0.00001 0.00001 0.00002 0.00003 0.00006 -0.00012 0.00001 0.00003 -0.00001 -0.00007 0.00012 0.00009 0.00014 -0.00015 0.00011 -0.00016 0.00012 0.00001 0.00006 -0.00012 0.00002 0.00005 0.00007 -0.00005 0.00001 0.00003 0.00011 0.00007 0.00010 0.00013 -0.00031 -0.00004 -0.00009 -0.00005 -0.00012 -0.00006 0.00008 0.00026 0.00011 -0.00027 -0.00018 -0.00004 0.00005 0.00010 0.00016 -0.00010 -0.00007 0.00028 0.00016 -0.00000 -0.00001 0.00019 0.00012 0.00000 0.00017 -0.00007 0.00026 -0.00007 0.00005 0.00008 0.00006 0.00003 0.00000 0.00009 0.00007 -0.00008 -0.00012 -0.00008 -0.00012 -0.00014 -0.00018 0.00029 0.00030 0.00010 0.00010 0.00011 0.00012 -0.00009 0.00000 -0.00002 -0.00008 0.00001 -0.00001 -0.00011 -0.00011 0.00007 0.00008 -0.00002 -0.00002 0.00010 -0.00001 0.00010 -0.00002 0.00007 -0.00004 0.00002 -0.00013 -0.00012 -0.00007 -0.00022 -0.00020 0.00000 -0.00015 -0.00014 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0.00082 -0.00018 0.00055 -0.00046 0.00038 -0.00023 0.00074 0.00013 0.00054 -0.00007 0.00004 -0.00018 -0.00012 -0.00034 0.00005 -0.00016 -0.00009 0.00059 -0.00021 -0.00042 0.00026 -0.00055 -0.00065 -0.00055 -0.00050 -0.00040 -0.00009 0.00001 0.00039 -0.00026 0.00051 -0.00014 -0.00019 -0.00084 0.00055 -0.00065 -0.00007 0.00029 -0.00091 -0.00033 0.00110 -0.00010 0.00049 -0.00006 0.00022 0.00031 -0.00073 -0.00046 -0.00036 -0.00044 -0.00016 -0.00007 -0.00113 -0.00102 -0.00085 -0.00074 -0.00048 -0.00037 -0.00275 -0.00264 0.00104 0.00074 0.00269 0.00205 0.00303 -0.00056 -0.00024 -0.00074 0.00135 0.00159 0.00122 -0.00006 0.00031 0.00015 -0.00020 0.00034 -0.00040 0.00015 0.00025 -0.00061 -0.00054 0.00058 -0.00028 -0.00020 0.00096 0.00101 -0.00024 0.00072 0.00077 -0.00048 -0.00006 -0.00016 -0.00083 -0.00013 -0.00023 -0.00089 0.00017 0.00090 0.00097 0.00008 0.00081 0.00088 0.00090 0.00048 0.00048 0.00005 -0.00050 -0.00092 -0.00010 0.00009 -0.00018 0.00002 0.00020 -0.00006 -0.00091 -0.00056 -0.00032 -0.00080 -0.00045 -0.00022 -0.00165 -0.00093 0.00107 0.00031 -0.00015 3.44071 3.45407 1.86787 1.82325 1.86392 3.36346 1.84985 1.85026 1.84882 3.29652 3.45542 1.86489 1.85803 3.49097 3.24474 3.30779 3.51881 3.38218 1.82314 3.52033 3.48843 1.85172 3.35915 3.41384 1.85297 1.84978 3.28785 3.42152 3.48658 1.87088 1.82415 3.35224 1.86220 1.85295 3.36674 3.42194 1.85226 1.83770 1.85897 1.82369 1.82327 1.87081 1.84960 1.84714 3.31691 1.82415 1.87302 1.84792 1.86243 1.56039 1.97517 2.11781 1.77965 2.14057 1.85918 1.80066 1.79586 1.73358 2.86006 1.83484 1.58049 1.82881 2.24094 1.85133 2.04193 2.86954 1.86274 1.80017 1.63316 2.28709 2.21994 1.53344 1.83410 1.74109 1.74252 1.82948 1.87573 1.74520 1.68375 2.03281 1.88822 1.85213 1.96220 2.01736 1.84556 1.86230 1.67558 1.68659 1.79637 1.81493 1.71801 1.93104 1.83570 1.68032 2.18610 1.68974 2.12723 1.86306 1.85498 1.82097 1.81697 1.69973 2.90950 1.94006 2.05634 1.74939 2.03284 1.78557 1.84943 1.86243 2.35015 1.73138 1.82176 1.79537 1.83472 2.83717 2.98596 3.03726 3.06052 3.02663 2.98426 3.05658 3.03867 3.01616 3.02650 2.97764 2.97152 3.02618 3.09808 2.98096 3.11127 2.99200 3.20974 3.35165 3.05486 3.18626 3.03686 3.12648 3.15269 2.99867 3.23617 3.14362 3.24981 3.04002 3.21233 3.28440 2.97832 3.24347 3.06863 3.21481 -2.18800 -0.41170 -0.41338 1.36291 1.86549 -2.64140 2.12128 0.31739 0.14416 -1.65973 -1.91015 2.56915 0.08780 -1.75996 1.69039 -0.15737 -2.34114 2.09429 -1.52247 2.68468 0.40196 0.31016 -1.76587 2.23460 0.74964 -1.15185 2.55016 0.64867 -1.14157 -3.04305 0.28893 -1.43759 -1.58682 2.96984 2.11881 0.39229 1.01933 -0.95907 -3.10840 2.94525 0.96685 -1.18248 -0.67770 -2.65610 1.47776 -0.60156 1.96031 -2.42221 -2.86415 -0.30229 1.59838 1.37200 -2.34932 -0.44865 2.33438 -2.11926 -0.14756 1.68199 -1.67447 0.15507 -0.49772 1.29933 0.82232 -1.02260 -1.18757 2.80256 0.67135 -1.05264 2.84374 0.82817 -0.55071 -2.75891 1.07543 0.80160 2.79418 -0.99680 -2.75711 -0.98305 -0.89185 0.88222 2.47705 -1.37545 0.62255 0.70919 3.13988 -1.14531 1.74073 -2.61845 -0.26672 -0.16589 1.75812 -2.17333 -1.73776 -0.04494 2.29401 0.14662 1.83944 -2.10479 -2.24814 1.59588 -0.40860 -0.42587 -2.86504 1.41367 0.86973 2.85285 -0.94412 1.03900 -3.10617 -1.12305 2.21288 -1.64300 0.50343 0.34302 2.77032 -1.36644 -2.16600 -0.27077 1.64833 -0.28449 1.61074 -2.75335 -1.28591 0.57573 -2.82950 1.14796 -0.73531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.001496 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.070811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 24 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 35 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8205 1.8279 0.9884 0.9648 0.9863 1.78 0.9789 0.9791 0.9783 1.7443 1.8285 0.9868 0.9832 1.8474 1.7171 1.7504 1.8622 1.7899 0.9648 1.8631 1.8457 0.9799 1.7777 1.8062 0.9805 0.9788 1.7397 1.8106 1.8454 0.99 0.9653 1.7742 0.9854 0.9805 1.7814 1.8114 0.9802 0.9724 0.9837 0.965 0.9648 0.99 0.9787 0.9774 1.7552 0.9653 0.9911 0.9779 0.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 24 24 40 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 16 16 16 18 18 19 21 21 22 2 2 24 9 9 27 8 8 8 22 22 30 33 33 34 10 13 13 13 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 39 24 40 42 40 42 42 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 18 19 27 19 27 27 22 41 41 24 25 25 27 28 28 22 30 31 30 31 31 34 40 40 32 15 36 37 36 37 37 7 39 41 39 41 41 38 89.4058 113.1887 121.339 101.9611 122.6354 106.5205 103.1906 102.876 99.3208 163.8551 105.132 90.5673 104.8071 128.3565 106.0816 117.0034 164.404 106.7208 103.1529 93.5757 131.0526 127.1571 87.8797 105.0903 99.7607 99.8909 104.8264 107.4612 99.989 96.4687 116.5126 108.1978 106.1117 112.3629 115.5979 105.7403 106.716 95.9788 96.6155 102.8919 103.9888 98.4348 110.6647 105.1788 96.279 125.2188 96.8079 121.9123 106.7561 106.2778 104.3318 104.0744 97.3583 166.706 111.1021 117.8601 100.2065 116.5135 102.2886 105.9669 106.6821 134.6656 99.2353 104.3748 102.8438 105.1234 162.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 2 3 7 9 13 15 16 18 21 22 24 27 31 33 37 40 41 2 3 7 9 13 15 16 18 21 22 24 27 31 33 37 40 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 1 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 -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 -2 171.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0262 175.3673 173.4103 170.9856 175.1738 174.1001 172.8576 173.3722 170.6186 170.2778 173.3789 177.5113 170.7895 178.274 171.4551 183.9045 192.0354 175.0321 182.5683 174.0208 179.1535 180.596 171.7949 185.4331 180.149 186.2417 174.1894 184.0536 188.1653 170.6457 185.8401 175.8199 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 24 24 40 40 42 42 3 3 40 40 42 42 3 3 24 24 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 37 37 7 7 7 9 9 9 33 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 8 18 5 18 4 4 4 4 4 4 2 11 39 2 11 34 3 3 13 13 3 3 3 21 21 21 15 15 15 31 31 31 15 15 15 16 16 16 16 16 16 31 31 31 16 16 18 18 19 19 21 21 21 41 41 41 21 21 21 22 22 22 33 40 5 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 32 32 38 38 12 12 12 12 12 12 23 23 23 23 23 23 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 5 5 8 8 38 38 38 29 29 29 34 34 34 39 39 39 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 29 29 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 34 34 39 39 13 21 13 21 13 21 2 25 2 25 2 25 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 34 40 34 40 34 40 13 15 36 13 15 36 13 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 38 38 29 29 7 39 41 22 30 31 32 32 32 38 38 38 22 41 22 41 15 36 37 15 36 37 18 19 27 18 19 27 8 22 30 8 22 30 13 36 37 13 36 37 9 28 9 28 9 28 8 30 31 8 30 31 5 7 39 5 7 39 10 10 10 10 -125.4063 -23.5747 -23.7321 78.0995 106.8536 -151.3147 121.5186 18.1984 8.2172 -95.103 -109.4741 147.2057 5.0285 -100.8278 96.8594 -8.9969 -134.1405 120.0032 -87.2263 153.7871 23.0429 17.7951 -101.1915 128.0643 42.9884 -65.9646 146.1421 37.1892 -65.4019 -174.3548 16.5321 -82.3531 -90.9473 170.1675 121.4099 22.5248 58.3716 -54.9134 -178.0946 168.7337 55.4487 -67.7325 -38.8925 -152.1775 84.6413 -34.4632 112.3049 -138.8001 -164.0618 -17.2937 91.6012 78.6351 -134.5968 -25.7019 133.815 -121.3659 -8.4056 96.4134 -95.9128 8.9062 -28.3598 74.5972 47.0558 -58.6329 -68.1971 160.4571 38.2921 -60.2794 162.9482 47.4928 -31.6303 -158.1651 61.5478 45.9314 160.0771 -57.1207 -157.9595 -56.3442 -51.0764 50.5389 141.9104 -78.7725 35.7002 40.6005 179.9177 -65.6096 99.6815 -150.0839 -15.2682 -9.5456 100.689 -124.4953 -99.5625 -2.5657 131.4844 8.4083 105.4051 -120.5448 -128.8183 91.3855 -23.4662 -24.4051 -164.2014 80.9469 49.78 163.429 -54.1217 59.5273 -177.9419 -64.2929 126.7945 -94.1418 28.8544 19.6524 158.7162 -78.2876 -124.0504 -15.4821 94.4606 -16.254 92.3142 -157.743 -73.5828 33.04 -162.1796 65.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0456360256 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8443,-3.2355,-.2577;-1.1041,-3.3068,1.1507;2.6168,-1.6466,.1482;-2.1618,2.2005,1.3307;-2.0521,1.2576,1.1013;-.3215,-.157,-1.8088;-.7007,-.1965,-.8976;-1.3287,2.4127,1.7893;-.9151,.4505,-2.3084;-1.8445,-3.083,.5401;-2.6062,-3.5857,.8453;2.9271,-.7804,.4714;2.683,-.1444,-.2281;1.182,3.4177,-.2015;1.5103,2.6113,-.65;.2722,3.5289,-.5344;-1.5378,3.4363,-.9705;-1.8334,2.9935,-.1346;-2.0046,4.2777,-1.0003;.8785,-.236,2.2152;1.633,-.4155,1.6107;.8477,.7369,2.3096;.3729,-3.4788,2.061;.9731,-3.4671,1.2857;.4564,-2.595,2.4352;-1.9353,1.6714,-3.0101;-1.8361,2.3536,-2.3105;-2.8295,1.3352,-2.8968;.5154,2.5098,2.2256;.8637,3.1034,2.8977;.8246,2.8687,1.3548;-.3098,-2.961,-1.8451;-.3303,-1.9936,-1.9796;-.9534,-3.11,-1.13;1.9947,1.0603,-1.3836;2.4537,1.1492,-2.225;1.1323,.6138,-1.5935;-1.3366,-.3716,.6789;-1.6801,-1.2872,.6907;1.0979,-3.1559,-.9036;-.5269,-.3822,1.2478;2.3775,-3.9795,-.5546; 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0.4019190 0.2493782 0.2325651 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.39D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 -6.58232344e-01 1.34162937e+00 -6.36464577e-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 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 1 1 0.000325046 0.001056368 0.001774168 0.000735158 -0.000966966 0.001098425 -0.001102289 -0.003255426 -0.001048211 -0.002300991 0.001358973 0.000288109 0.000447056 -0.003100835 -0.000494313 0.000429226 -0.001843728 -0.001925674 -0.000899749 -0.000071929 0.000957575 0.002915312 0.000196126 0.001692903 0.000295981 -0.000085474 0.000212285 -0.000293851 0.000856027 -0.002198319 -0.002194045 -0.001301579 0.000480786 0.002294900 0.000619482 0.002994245 -0.000732438 0.002139013 -0.002474985 0.001574090 0.002115311 0.000944179 0.001017390 -0.002034975 -0.001627182 -0.002935411 0.000254293 -0.001486049 0.002346734 -0.000556323 -0.001139244 -0.000748147 0.000131996 0.000650330 -0.001213606 0.002393757 -0.000513156 -0.001010241 -0.002431642 0.002027720 0.001458380 -0.000333073 -0.000204577 -0.000120292 0.002189359 -0.000054403 -0.001194619 -0.002843203 0.000518022 0.001656672 0.000466152 -0.001916081 0.000912507 0.004452191 0.001994698 0.001667671 -0.000106990 -0.002835162 0.000199353 0.001851417 0.001895939 -0.003439986 -0.001142814 -0.000430847 -0.002251289 -0.001903022 0.000603827 0.000979749 0.001687378 0.002181668 0.000602973 0.000716841 0.000040670 0.000720816 -0.001549314 -0.001879402 -0.000192176 0.003039690 -0.000694209 -0.002360586 -0.000251205 0.002321279 0.001274163 0.000816268 0.002119970 0.001683171 0.000400280 -0.002151765 -0.000766699 -0.000471228 -0.000487355 -0.001330179 0.001399659 0.000348330 -0.000022960 -0.001029113 -0.000415917 -0.000142270 -0.000357072 -0.000690816 -0.000218209 -0.000565641 0.000428467 0.001933687 -0.001939027 -0.000905928 0.004452191 0.001554213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74704924947 -1070.74705003486 -0.000000785381 -1070.74705002329 0.000000011569 -1070.74705005048 -0.000000027195 -1070.74705005056 -0.000000000080 -1070.74705005056 -0.000000000003 -1070.74705005 6 1.067094321210e+03 -5.117772829702e+03 1.686609906049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT27948.500S Tue Nov 5 05:33:04 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 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 H H -0.771854 0.406546 0.383687 -0.702348 0.360358 -0.897507 0.433618 0.350449 0.477538 -0.781622 0.358229 -0.768202 0.387430 -0.773560 0.407330 0.373892 -0.769315 0.428066 0.338526 -0.822240 0.382460 0.418112 -0.699583 0.395976 0.331930 -0.749482 0.425226 0.315317 -0.786812 0.342520 0.428114 -0.720425 0.375623 0.363604 -0.780516 0.336062 0.436233 -0.829650 0.421639 0.414060 0.417258 0.343312 -0.00000 -19.12967 -19.12896 -19.12852 -19.12772 -19.12727 -19.12342 -19.11945 -19.11873 -19.11692 -19.11622 -19.11568 -19.11427 -19.11345 -19.11097 -1.02968 -1.02508 -1.02041 -1.01893 -1.01791 -1.01229 -1.00976 -1.00861 -1.00186 -1.00031 -0.99864 -0.99321 -0.99093 -0.98695 -0.54546 -0.54029 -0.53971 -0.53851 -0.53768 -0.53580 -0.53322 -0.53031 -0.52856 -0.52532 -0.52284 -0.52137 -0.51905 -0.51616 -0.44517 -0.43552 -0.42978 -0.41926 -0.41501 -0.40895 -0.40554 -0.39998 -0.39648 -0.39096 -0.38407 -0.38269 -0.37631 -0.36333 -0.32869 -0.32816 -0.32776 -0.32690 -0.32554 -0.32371 -0.32302 -0.32138 -0.31959 -0.31765 -0.31742 -0.31636 -0.31523 -0.31259 -0.00004 0.02599 0.03852 0.04126 0.05848 0.06781 0.07161 0.07752 0.09144 0.09502 0.10235 0.10907 0.11456 0.11744 0.11823 0.12283 0.13247 0.13446 0.13833 0.14734 0.14847 0.15211 0.15981 0.16491 0.16919 0.17485 0.17592 0.17770 0.18311 0.19068 0.19603 0.20103 0.20414 0.20645 0.21029 0.21471 0.21721 0.22405 0.22850 0.23459 0.23488 0.23994 0.24644 0.24837 0.25193 0.25772 0.25880 0.26466 0.26626 0.27086 0.27159 0.27522 0.27618 0.27934 0.28110 0.28363 0.28642 0.29038 0.29126 0.29664 0.30139 0.30336 0.30797 0.30855 0.31272 0.33141 0.33527 0.34527 0.35751 0.37146 0.38907 0.40917 0.42040 0.42693 0.45177 0.45750 0.46570 0.46806 0.48006 0.48589 0.49793 0.49941 0.51563 0.52329 0.52637 0.54146 0.54341 0.54711 0.55622 0.56224 0.56876 0.57636 0.58386 0.59365 0.60313 0.60388 0.60891 0.61187 0.61903 0.63246 0.64001 0.64738 0.64773 0.65843 0.66285 0.66884 0.67769 0.68612 0.69189 0.69653 0.72342 0.73456 0.94493 0.94818 0.96558 0.96634 0.97464 0.98196 0.98941 0.99349 0.99713 1.00277 1.01441 1.01688 1.02722 1.02886 1.03643 1.03764 1.04142 1.04378 1.05231 1.06559 1.06846 1.07366 1.07665 1.07983 1.08460 1.09005 1.09763 1.10075 1.10737 1.11453 1.11811 1.12206 1.12956 1.13941 1.14075 1.14772 1.15581 1.16215 1.16982 1.17708 1.17910 1.20787 1.22150 1.24909 1.25108 1.27544 1.28174 1.28784 1.29378 1.30458 1.30822 1.31095 1.32059 1.32419 1.33341 1.34102 1.35127 1.36042 1.36902 1.37665 1.38056 1.38664 1.39842 1.40285 1.41282 1.42369 1.42890 1.43729 1.44323 1.45296 1.46041 1.47470 1.47900 1.49173 1.49705 1.50500 1.52127 1.52969 1.53358 1.53522 1.55140 1.56056 1.57512 1.57928 1.58688 1.59751 1.60667 1.61923 1.62307 1.64114 1.64823 1.65688 1.67294 1.68757 1.70393 1.71285 1.71481 1.72711 1.73420 1.75110 1.76221 1.76421 1.77131 1.79266 1.80285 1.80776 1.81295 1.82309 1.83278 1.84230 1.86606 1.87681 2.02666 2.04096 2.04623 2.05263 2.05429 2.05798 2.17765 2.21397 2.24237 2.24415 2.25802 2.28538 2.30808 2.31565 2.31691 2.33701 2.34942 2.35735 2.36372 2.37619 2.38503 2.40984 2.42234 2.44255 2.44680 2.46618 2.48709 2.50979 2.52793 2.55363 2.56506 2.58490 2.59668 2.61215 2.68022 2.68817 2.69827 2.70425 2.71220 2.71704 2.73753 2.74004 2.74758 2.75753 2.77905 2.78924 2.79081 2.79589 2.81867 2.83120 2.84224 2.84922 2.87691 2.88603 2.89244 2.93085 3.06417 3.07779 3.08065 3.08478 3.08780 3.08948 3.09536 3.09666 3.10186 3.10834 3.11567 3.11731 3.12464 3.12489 3.13616 3.14018 3.15014 3.15157 3.16496 3.17053 3.17243 3.17498 3.18219 3.18609 3.19312 3.20109 3.21038 3.21534 3.28857 3.30391 3.30455 3.30902 3.31777 3.32160 3.33270 3.33597 3.34779 3.34987 3.36340 3.37782 3.39549 3.40384 3.69063 3.69937 3.70105 3.71161 3.71437 3.72518 3.73358 3.73984 3.74263 3.75456 3.76174 3.77258 3.77966 3.78931 3.90613 3.91338 3.92478 3.92943 3.93217 3.93573 3.93715 3.94214 3.95134 3.95589 3.95786 3.98620 3.99384 4.01931 5.00860 5.01490 5.02325 5.02851 5.03856 5.04075 5.04597 5.05521 5.06185 5.07408 5.08122 5.09175 5.14390 5.15766 5.37583 5.39516 5.40162 5.40923 5.44402 5.45078 5.45241 5.46264 5.47106 5.49212 5.49734 5.50673 5.51851 5.56798 5.65297 5.65764 5.66579 5.67891 5.68285 5.68757 5.70010 5.70731 5.71599 5.74421 5.75462 5.76034 5.76641 5.79283 49.88251 49.90951 49.91208 49.91672 49.92135 49.92238 49.92937 49.93722 49.94326 49.95315 49.95765 49.96765 49.97121 49.99111 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 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 H H -0.764278 0.393186 0.381785 -0.719298 0.360067 -0.857817 0.415202 0.360001 0.456375 -0.775470 0.367039 -0.759762 0.382501 -0.773245 0.401141 0.376600 -0.758676 0.419956 0.338306 -0.858000 0.381852 0.447123 -0.716688 0.380753 0.362922 -0.752190 0.421894 0.320739 -0.772068 0.347570 0.414066 -0.726992 0.368565 0.372120 -0.761029 0.337735 0.422729 -0.800517 0.411112 0.399062 0.404087 0.351542 -0.00000 -9.60120831e-01 1.36039114e+00 -6.13039513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4404 3.4578 -1.5582 4.5099 -82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157 10.7231 -10.0158 -0.7072 6.1115 4.4673 -4.4157 -37.3825 -20.4255 32.8507 -79.2821 38.9194 -21.2498 53.8510 48.4858 -57.6844 -11.6241 -2818.8220 -1568.0760 -1214.8725 20.1978 326.2373 76.9557 -59.4486 -189.8079 8.7256 -917.1653 -743.9557 -550.3465 -103.8367 65.2388 60.1049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7470501 3.794E-9 2.74E-5 0.835669,8.6399532,-9.4756223,-2.1722066,-2.6997882,2.7428177 C01 [X(H28O14)] -1.4283319 0.5648912 -0.8883014 0.000011071 0.000001815 0.000000691 0.000056663 -0.000012006 0.000025039 -0.000004620 -0.000016694 -0.000023938 -0.000033774 0.000033623 -0.000034997 0.000016366 -0.000045644 0.000065195 0.000032258 -0.000049781 -0.000022783 -0.000029009 0.000013698 0.000040112 0.000014407 -0.000028018 0.000016105 -0.000039451 0.000027382 -0.000003083 -0.000025203 -0.000004153 -0.000000445 -0.000015335 -0.000013200 -0.000001106 0.000031140 0.000018108 0.000032643 0.000002800 -0.000003991 -0.000019295 0.000024674 0.000009861 0.000025605 0.000006870 0.000015104 -0.000043015 -0.000044386 0.000003122 -0.000016908 -0.000007403 -0.000030828 -0.000007673 -0.000006564 0.000009896 0.000024626 -0.000007459 0.000027877 -0.000002866 -0.000052216 -0.000033268 0.000039716 0.000051201 -0.000003871 -0.000068209 0.000026770 0.000065336 0.000015943 -0.000016424 -0.000055008 -0.000007003 0.000024834 0.000001852 -0.000000575 0.000024594 0.000065673 0.000006375 0.000019103 -0.000018049 -0.000030713 -0.000010100 0.000021059 0.000041934 -0.000049409 -0.000016292 0.000003951 -0.000032860 -0.000013914 0.000000112 0.000028150 0.000005651 0.000024176 0.000023295 0.000013578 -0.000019851 0.000006473 -0.000047906 -0.000007773 0.000002163 0.000027881 -0.000009105 -0.000020286 0.000019484 0.000027614 -0.000025455 0.000003661 0.000036617 0.000016242 0.000014062 -0.000026975 -0.000038802 -0.000007015 -0.000025028 0.000002437 0.000027447 -0.000066406 -0.000000005 0.000003009 0.000026212 -0.000004825 0.000010604 -0.000028230 0.000020494 -0.000022924 0.000028417 0.000021583 -0.000017221 -0.000015107 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8859,-3.2838,-.2656;-1.0893,-3.2795,1.2473;2.6287,-1.6701,.1325;-2.1636,2.1542,1.4088;-2.0715,1.2172,1.14;-.3664,-.179,-1.8853;-.7526,-.2046,-.9775;-1.3195,2.3388,1.8677;-.9228,.4609,-2.3829;-1.8358,-3.1676,.6125;-2.5586,-3.72,.9337;2.9347,-.7912,.4359;2.6997,-.175,-.2888;1.1491,3.3097,-.1665;1.4974,2.5306,-.6493;.2383,3.4275,-.505;-1.5613,3.451,-.913;-1.8704,3.016,-.0792;-1.9865,4.3173,-.9367;.8741,-.2857,2.1993;1.6432,-.406,1.5951;.8028,.6805,2.3499;.4511,-3.1576,2.1308;1.0366,-3.2708,1.3529;.5104,-2.2084,2.3336;-1.8427,1.8144,-3.1077;-1.8189,2.4314,-2.342;-2.7723,1.5771,-3.212;.4794,2.4627,2.3329;.8409,3.053,3.005;.8028,2.8032,1.4614;-.3649,-2.9869,-1.7906;-.3899,-2.0245,-1.967;-.9807,-3.1116,-1.0418;2.0284,1.0096,-1.4756;2.4888,1.1148,-2.3175;1.1647,.5733,-1.6898;-1.4016,-.4075,.6355;-1.7409,-1.3246,.647;1.1271,-3.2181,-.8956;-.5918,-.4259,1.1968;2.4265,-4.0252,-.5636; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF3 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8859,-3.2838,-.2656;-1.0893,-3.2795,1.2473;2.6287,-1.6701,.1325;-2.1636,2.1542,1.4088;-2.0715,1.2172,1.14;-.3664,-.179,-1.8853;-.7526,-.2046,-.9775;-1.3195,2.3388,1.8677;-.9228,.4609,-2.3829;-1.8358,-3.1676,.6125;-2.5586,-3.72,.9337;2.9347,-.7912,.4359;2.6997,-.175,-.2888;1.1491,3.3097,-.1665;1.4974,2.5306,-.6493;.2383,3.4275,-.505;-1.5613,3.451,-.913;-1.8704,3.016,-.0792;-1.9865,4.3173,-.9367;.8741,-.2857,2.1993;1.6432,-.406,1.5951;.8028,.6805,2.3499;.4511,-3.1576,2.1308;1.0366,-3.2708,1.3529;.5104,-2.2084,2.3336;-1.8427,1.8144,-3.1077;-1.8189,2.4314,-2.342;-2.7723,1.5771,-3.212;.4794,2.4627,2.3329;.8409,3.053,3.005;.8028,2.8032,1.4614;-.3649,-2.9869,-1.7906;-.3899,-2.0245,-1.967;-.9807,-3.1116,-1.0418;2.0284,1.0096,-1.4756;2.4888,1.1148,-2.3175;1.1647,.5733,-1.6898;-1.4016,-.4075,.6355;-1.7409,-1.3246,.647;1.1271,-3.2181,-.8956;-.5918,-.4259,1.1968;2.4265,-4.0252,-.5636; Optimization 14H2O CONF3 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF3/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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 24 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 35 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8205 1.8279 0.9884 0.9648 0.9863 1.78 0.9789 0.9791 0.9783 1.7443 1.8285 0.9868 0.9832 1.8474 1.7171 1.7504 1.8622 1.7899 0.9648 1.8631 1.8457 0.9799 1.7777 1.8062 0.9805 0.9788 1.7397 1.8106 1.8454 0.99 0.9653 1.7742 0.9854 0.9805 1.7814 1.8114 0.9802 0.9724 0.9837 0.965 0.9648 0.99 0.9787 0.9774 1.7552 0.9653 0.9911 0.9779 0.9855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 24 24 40 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 16 16 16 18 18 19 21 21 22 2 2 24 9 9 27 8 8 8 22 22 30 33 33 34 10 13 13 13 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 39 24 40 42 40 42 42 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 18 19 27 19 27 27 22 41 41 24 25 25 27 28 28 22 30 31 30 31 31 34 40 40 32 15 36 37 36 37 37 7 39 41 39 41 41 38 89.4058 113.1887 121.339 101.9611 122.6354 106.5205 103.1906 102.876 99.3208 163.8551 105.132 90.5673 104.8071 128.3565 106.0816 117.0034 164.404 106.7208 103.1529 93.5757 131.0526 127.1571 87.8797 105.0903 99.7607 99.8909 104.8264 107.4612 99.989 96.4687 116.5126 108.1978 106.1117 112.3629 115.5979 105.7403 106.716 95.9788 96.6155 102.8919 103.9888 98.4348 110.6647 105.1788 96.279 125.2188 96.8079 121.9123 106.7561 106.2778 104.3318 104.0744 97.3583 166.706 111.1021 117.8601 100.2065 116.5135 102.2886 105.9669 106.6821 134.6656 99.2353 104.3748 102.8438 105.1234 162.5582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 2 3 7 9 13 15 16 18 21 22 24 27 31 33 37 40 41 2 3 7 9 13 15 16 18 21 22 24 27 31 33 37 40 41 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 1 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 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 -2 171.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0262 175.3673 173.4103 170.9856 175.1738 174.1001 172.8576 173.3722 170.6186 170.2778 173.3789 177.5113 170.7895 178.274 171.4551 183.9045 192.0354 175.0321 182.5683 174.0208 179.1535 180.596 171.7949 185.4331 180.149 186.2417 174.1894 184.0536 188.1653 170.6457 185.8401 175.8199 184.1715 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 24 24 40 40 42 42 3 3 40 40 42 42 3 3 24 24 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 37 37 7 7 7 9 9 9 33 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 8 18 5 18 4 4 4 4 4 4 2 11 39 2 11 34 3 3 13 13 3 3 3 21 21 21 15 15 15 31 31 31 15 15 15 16 16 16 16 16 16 31 31 31 16 16 18 18 19 19 21 21 21 41 41 41 21 21 21 22 22 22 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 32 32 38 38 38 12 12 12 12 12 12 23 23 23 23 23 23 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 5 5 8 8 38 38 38 29 29 29 34 34 34 39 39 39 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 29 29 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 34 34 39 39 39 13 21 13 21 13 21 2 25 2 25 2 25 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 34 40 34 40 34 40 13 15 36 13 15 36 13 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 38 38 29 29 7 39 41 22 30 31 32 32 32 38 38 38 22 41 22 41 15 36 37 15 36 37 18 19 27 18 19 27 8 22 30 8 22 30 13 36 37 13 36 37 9 28 9 28 9 28 8 30 31 8 30 31 5 7 39 5 7 39 10 10 10 10 10 -125.4063 -23.5747 -23.7321 78.0995 106.8536 -151.3147 121.5186 18.1984 8.2172 -95.103 -109.4741 147.2057 5.0285 -100.8278 96.8594 -8.9969 -134.1405 120.0032 -87.2263 153.7871 23.0429 17.7951 -101.1915 128.0643 42.9884 -65.9646 146.1421 37.1892 -65.4019 -174.3548 16.5321 -82.3531 -90.9473 170.1675 121.4099 22.5248 58.3716 -54.9134 -178.0946 168.7337 55.4487 -67.7325 -38.8925 -152.1775 84.6413 -34.4632 112.3049 -138.8001 -164.0618 -17.2937 91.6012 78.6351 -134.5968 -25.7019 133.815 -121.3659 -8.4056 96.4134 -95.9128 8.9062 -28.3598 74.5972 47.0558 -58.6329 -68.1971 160.4571 38.2921 -60.2794 162.9482 47.4928 -31.6303 -158.1651 61.5478 45.9314 160.0771 -57.1207 -157.9595 -56.3442 -51.0764 50.5389 141.9104 -78.7725 35.7002 40.6005 179.9177 -65.6096 99.6815 -150.0839 -15.2682 -9.5456 100.689 -124.4953 -99.5625 -2.5657 131.4844 8.4083 105.4051 -120.5448 -128.8183 91.3855 -23.4662 -24.4051 -164.2014 80.9469 49.78 163.429 -54.1217 59.5273 -177.9419 -64.2929 126.7945 -94.1418 28.8544 19.6524 158.7162 -78.2876 -124.0504 -15.4821 94.4606 -16.254 92.3142 -157.743 -73.5828 33.04 -162.1796 65.7551 -42.1219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00026 0.00033 0.00035 0.00068 0.00081 0.00091 0.00100 0.00123 0.00124 0.00145 0.00161 0.00179 0.00206 0.00226 0.00260 0.00268 0.00281 0.00309 0.00349 0.00382 0.00432 0.00446 0.00473 0.00493 0.00499 0.00521 0.00549 0.00556 0.00605 0.00620 0.00657 0.00685 0.00713 0.00720 0.00744 0.00777 0.00813 0.00825 0.00850 0.00882 0.00918 0.00933 0.00956 0.00976 0.01005 0.01023 0.01054 0.01084 0.01108 0.01142 0.01173 0.01200 0.01239 0.01252 0.01268 0.01337 0.01366 0.01393 0.01407 0.01418 0.01454 0.01461 0.01506 0.01533 0.01590 0.01641 0.01705 0.01734 0.01774 0.01796 0.01822 0.01902 0.01942 0.01981 0.02033 0.02081 0.03257 0.03359 0.03632 0.03766 0.04143 0.04303 0.04361 0.04483 0.04534 0.04734 0.05030 0.05283 0.05334 0.05666 0.06075 0.31868 0.33241 0.34401 0.35809 0.36643 0.38814 0.41646 0.41927 0.42650 0.43182 0.43611 0.43982 0.44121 0.44572 0.44657 0.45034 0.45835 0.46576 0.46749 0.47053 0.47686 0.48568 0.52620 0.52631 0.52747 0.52773 0.52792 0.52842 Angle between quadratic step and forces= 80.46 degrees. 1 2 3 0.00193025 0.00000516 0.00000000 0.00000688 0.00000273 0.00000273 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.44023 3.45416 1.86783 1.82321 1.86385 3.36364 1.84983 1.85023 1.84877 3.29620 3.45528 1.86483 1.85796 3.49111 3.24488 3.30786 3.51900 3.38233 1.82312 3.52069 3.48787 1.85171 3.35927 3.41327 1.85294 1.84968 3.28763 3.42149 3.48736 1.87088 1.82411 3.35273 1.86208 1.85279 3.36637 3.42300 1.85223 1.83763 1.85886 1.82364 1.82324 1.87077 1.84956 1.84708 3.31683 1.82411 1.87293 1.84796 1.86240 1.56042 1.97551 2.11777 1.77956 2.14039 1.85913 1.80102 1.79553 1.73348 2.85981 1.83490 1.58070 1.82923 2.24024 1.85147 2.04209 2.86939 1.86263 1.80036 1.63320 2.28730 2.21931 1.53379 1.83417 1.74115 1.74343 1.82957 1.87555 1.74514 1.68370 2.03353 1.88841 1.85200 1.96110 2.01756 1.84552 1.86255 1.67515 1.68626 1.79580 1.81495 1.71801 1.93146 1.83572 1.68039 2.18548 1.68962 2.12777 1.86325 1.85490 1.82093 1.81644 1.69922 2.90957 1.93910 2.05705 1.74893 2.03354 1.78527 1.84947 1.86195 2.35036 1.73198 1.82168 1.79496 1.83475 2.83718 2.98627 3.03733 3.06074 3.02658 2.98426 3.05736 3.03862 3.01693 3.02592 2.97786 2.97191 3.02603 3.09816 2.98084 3.11147 2.99246 3.20974 3.35165 3.05489 3.18642 3.03724 3.12682 3.15200 2.99839 3.23642 3.14419 3.25053 3.04018 3.21234 3.28410 2.97833 3.24352 3.06864 3.21440 -2.18875 -0.41146 -0.41420 1.36309 1.86495 -2.64094 2.12090 0.31762 0.14342 -1.65986 -1.91068 2.56922 0.08776 -1.75978 1.69052 -0.15703 -2.34119 2.09445 -1.52239 2.68409 0.40217 0.31058 -1.76612 2.23514 0.75029 -1.15130 2.55066 0.64907 -1.14148 -3.04307 0.28854 -1.43733 -1.58733 2.96998 2.11900 0.39313 1.01878 -0.95842 -3.10834 2.94496 0.96776 -1.18215 -0.67880 -2.65600 1.47727 -0.60150 1.96009 -2.42252 -2.86342 -0.30183 1.59874 1.37244 -2.34916 -0.44858 2.33551 -2.11824 -0.14671 1.68273 -1.67399 0.15544 -0.49497 1.30197 0.82128 -1.02334 -1.19026 2.80051 0.66832 -1.05207 2.84398 0.82891 -0.55205 -2.76050 1.07421 0.80165 2.79387 -0.99694 -2.75691 -0.98339 -0.89145 0.88207 2.47680 -1.37484 0.62309 0.70861 3.14016 -1.14510 1.73977 -2.61946 -0.26648 -0.16660 1.75735 -2.17285 -1.73769 -0.04478 2.29484 0.14675 1.83967 -2.10390 -2.24830 1.59498 -0.40956 -0.42595 -2.86585 1.41279 0.86882 2.85237 -0.94460 1.03895 -3.10567 -1.12212 2.21298 -1.64308 0.50360 0.34300 2.77012 -1.36638 -2.16509 -0.27021 1.64865 -0.28369 1.61119 -2.75314 -1.28426 0.57666 -2.83057 1.14764 -0.73517 0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00000 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00007 0.00005 -0.00000 -0.00001 0.00002 0.00007 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00003 0.00004 0.00001 0.00003 -0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 0.00163 0.00002 0.00005 0.00011 -0.00024 0.00005 0.00015 -0.00009 0.00109 -0.00088 0.00015 0.00007 0.00054 0.00050 -0.00106 0.00193 0.00037 0.00002 -0.00081 0.00151 0.00002 0.00007 0.00111 0.00004 0.00015 0.00076 0.00049 -0.00082 -0.00004 0.00005 0.00049 0.00015 0.00023 -0.00083 -0.00092 -0.00004 0.00015 0.00006 0.00008 0.00006 0.00002 0.00003 0.00013 0.00051 0.00007 0.00005 -0.00008 0.00015 -0.00108 0.00002 0.00066 -0.00073 0.00078 0.00006 -0.00022 -0.00029 0.00045 0.00013 -0.00035 -0.00018 -0.00195 0.00115 -0.00026 0.00046 -0.00146 0.00031 -0.00138 0.00057 -0.00275 0.00379 -0.00024 -0.00007 0.00069 -0.00209 -0.00018 -0.00031 -0.00018 0.00014 -0.00267 -0.00023 0.00014 0.00294 0.00002 0.00017 -0.00008 0.00104 0.00122 0.00036 0.00001 -0.00023 -0.00015 0.00001 -0.00064 0.00525 0.00097 -0.00442 -0.00074 0.00009 -0.00010 0.00032 0.00082 0.00173 0.00295 -0.00216 0.00114 -0.00236 0.00133 0.00002 0.00508 -0.00447 -0.00159 0.00105 0.00081 -0.00020 -0.00153 -0.00063 -0.00009 0.00030 -0.00069 -0.00078 -0.00106 0.00055 -0.00074 0.00005 -0.00046 -0.00018 0.00063 -0.00044 0.00022 -0.00049 -0.00071 0.00036 0.00006 0.00024 -0.00068 0.00009 -0.00094 0.00075 0.00086 -0.00031 -0.00055 -0.00135 -0.00061 0.00087 0.00078 -0.00128 0.00070 0.00009 0.00013 0.00153 -0.00048 0.00029 -0.00172 0.00107 -0.00093 0.00044 -0.00011 0.00062 0.00006 0.00090 0.00035 0.00268 0.00256 0.00104 0.00093 0.00136 0.00125 -0.00011 0.00265 0.00010 -0.00032 0.00245 -0.00011 -0.00281 -0.00260 -0.00337 -0.00316 -0.00036 -0.00015 -0.00023 -0.00102 0.00056 -0.00023 -0.00266 -0.00345 0.00258 -0.00101 0.00077 0.00126 -0.00233 -0.00055 0.00393 0.00034 0.00212 0.00017 -0.00030 0.00011 -0.00106 -0.00153 -0.00112 -0.00141 -0.00188 -0.00146 -0.00519 -0.00491 -0.00070 -0.00042 -0.00054 -0.00026 -0.01552 -0.01519 0.00117 0.00139 0.01487 0.01052 0.01649 0.00028 0.00298 -0.00042 0.00386 0.00766 0.00442 0.00374 0.00618 0.00515 -0.00099 0.00037 -0.00126 0.00009 0.00006 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0.00069 -0.00209 -0.00018 -0.00031 -0.00018 0.00014 -0.00267 -0.00023 0.00014 0.00294 0.00002 0.00017 -0.00008 0.00104 0.00122 0.00036 0.00001 -0.00023 -0.00015 0.00001 -0.00064 0.00525 0.00097 -0.00442 -0.00074 0.00008 -0.00009 0.00032 0.00082 0.00173 0.00295 -0.00216 0.00114 -0.00236 0.00133 0.00002 0.00508 -0.00447 -0.00160 0.00106 0.00081 -0.00020 -0.00153 -0.00063 -0.00009 0.00030 -0.00069 -0.00078 -0.00106 0.00055 -0.00074 0.00005 -0.00046 -0.00019 0.00064 -0.00044 0.00022 -0.00050 -0.00071 0.00036 0.00006 0.00024 -0.00068 0.00010 -0.00094 0.00075 0.00086 -0.00031 -0.00055 -0.00135 -0.00061 0.00087 0.00078 -0.00128 0.00071 0.00008 0.00014 0.00153 -0.00048 0.00029 -0.00172 0.00107 -0.00093 0.00044 -0.00011 0.00062 0.00006 0.00090 0.00035 0.00268 0.00256 0.00104 0.00093 0.00136 0.00124 -0.00011 0.00266 0.00010 -0.00032 0.00245 -0.00011 -0.00280 -0.00259 -0.00338 -0.00317 -0.00036 -0.00015 -0.00024 -0.00103 0.00056 -0.00023 -0.00266 -0.00345 0.00259 -0.00101 0.00077 0.00126 -0.00233 -0.00055 0.00393 0.00034 0.00212 0.00016 -0.00030 0.00011 -0.00107 -0.00153 -0.00112 -0.00142 -0.00188 -0.00146 -0.00519 -0.00491 -0.00070 -0.00042 -0.00054 -0.00026 -0.01552 -0.01518 0.00116 0.00139 0.01488 0.01053 0.01648 0.00028 0.00298 -0.00042 0.00386 0.00765 0.00442 0.00374 0.00618 0.00515 -0.00099 0.00037 -0.00126 0.00009 0.00006 -0.00281 -0.00259 0.00009 -0.00278 -0.00257 0.00122 0.00094 -0.00209 0.00146 0.00119 -0.00185 -0.00102 -0.00161 -0.00751 -0.00146 -0.00205 -0.00795 0.00166 0.00422 0.00424 0.00104 0.00360 0.00362 0.00170 0.00169 0.00039 0.00038 -0.00260 -0.00261 0.00221 0.00509 0.00147 0.00198 0.00486 0.00124 -0.00460 0.00041 0.00198 -0.00411 0.00090 0.00247 -0.00469 -0.00412 0.00187 -0.00375 -0.00495 3.44089 3.45579 1.86785 1.82326 1.86395 3.36339 1.84987 1.85038 1.84868 3.29728 3.45440 1.86498 1.85803 3.49165 3.24539 3.30679 3.52093 3.38270 1.82314 3.51988 3.48939 1.85173 3.35935 3.41439 1.85298 1.84982 3.28840 3.42199 3.48654 1.87084 1.82417 3.35323 1.86223 1.85302 3.36554 3.42207 1.85219 1.83777 1.85892 1.82371 1.82330 1.87079 1.84959 1.84721 3.31734 1.82417 1.87298 1.84788 1.86256 1.55935 1.97553 2.11843 1.77882 2.14117 1.85920 1.80080 1.79523 1.73393 2.85992 1.83455 1.58051 1.82727 2.24139 1.85121 2.04256 2.86793 1.86293 1.79898 1.63377 2.28455 2.22310 1.53355 1.83411 1.74184 1.74133 1.82939 1.87524 1.74496 1.68383 2.03086 1.88818 1.85214 1.96404 2.01758 1.84568 1.86246 1.67618 1.68747 1.79616 1.81496 1.71778 1.93131 1.83573 1.67975 2.19073 1.69059 2.12335 1.86251 1.85498 1.82084 1.81676 1.70004 2.91129 1.94205 2.05489 1.75007 2.03118 1.78660 1.84949 1.86704 2.34589 1.73038 1.82274 1.79578 1.83455 2.83565 2.98564 3.03724 3.06104 3.02589 2.98348 3.05630 3.03917 3.01619 3.02597 2.97739 2.97172 3.02667 3.09772 2.98106 3.11097 2.99175 3.21010 3.35171 3.05513 3.18574 3.03733 3.12588 3.15275 2.99925 3.23611 3.14365 3.24918 3.03957 3.21321 3.28488 2.97705 3.24423 3.06872 3.21453 -2.18723 -0.41194 -0.41392 1.36138 1.86602 -2.64187 2.12134 0.31751 0.14403 -1.65980 -1.90978 2.56957 0.09044 -1.75722 1.69156 -0.15610 -2.33983 2.09569 -1.52249 2.68675 0.40228 0.31027 -1.76368 2.23503 0.74748 -1.15389 2.54728 0.64591 -1.14184 -3.04322 0.28830 -1.43836 -1.58677 2.96975 2.11634 0.38968 1.02136 -0.95943 -3.10757 2.94622 0.96543 -1.18271 -0.67487 -2.65566 1.47939 -0.60134 1.95979 -2.42241 -2.86449 -0.30336 1.59763 1.37103 -2.35103 -0.45005 2.33032 -2.12315 -0.14740 1.68231 -1.67454 0.15518 -0.51049 1.28678 0.82244 -1.02194 -1.17539 2.81104 0.68480 -1.05179 2.84696 0.82848 -0.54820 -2.75285 1.07863 0.80539 2.80006 -0.99180 -2.75790 -0.98302 -0.89271 0.88216 2.47686 -1.37765 0.62049 0.70870 3.13738 -1.14767 1.74099 -2.61851 -0.26857 -0.16514 1.75854 -2.17471 -1.73871 -0.04639 2.28733 0.14530 1.83762 -2.11185 -2.24665 1.59920 -0.40532 -0.42491 -2.86225 1.41641 0.87052 2.85406 -0.94421 1.03933 -3.10827 -1.12473 2.21519 -1.63799 0.50508 0.34498 2.77498 -1.36514 -2.16968 -0.26981 1.65063 -0.28780 1.61208 -2.75067 -1.28895 0.57253 -2.82869 1.14389 -0.74012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.011097 0.001932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.243624e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.3529940096 42 42 42 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) -0.0452796519 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.337806 0.000000 1.820490 4.201997 0.000000 6.983780 5.541241 6.262583 0.000000 6.155969 4.604011 5.607490 0.979098 0.000000 4.163614 4.466397 3.907114 4.418615 3.742868 0.000000 4.117014 3.810309 3.848761 3.639889 2.871383 0.986826 0.000000 6.814558 5.657095 5.888124 0.978327 1.533922 4.618669 3.858085 0.000000 5.137512 5.215068 4.845770 4.334013 3.781880 0.983190 1.564301 4.663839 0.000000 3.825656 0.986305 4.733358 5.390994 4.422703 4.162835 3.532812 5.671132 4.792879 0.000000 4.624086 1.565591 5.634884 5.906564 4.965435 5.028965 4.390032 6.254245 5.581705 0.964752 0.000000 2.793779 4.800328 0.978887 5.967771 5.439864 4.081721 3.992267 5.472186 4.939037 5.332583 6.245166 0.000000 3.213588 5.133633 1.554934 5.653149 5.171490 3.456849 3.520414 5.207994 4.232255 5.508032 6.458381 0.979881 0.000000 6.635249 7.101215 5.203558 3.845826 4.056840 4.174003 4.077287 3.342845 4.161868 7.174376 8.023322 4.513164 3.816080 0.000000 5.839906 6.636661 4.420009 4.216620 4.202829 3.513341 3.556856 3.782434 3.625827 6.720951 7.617489 3.778558 2.982528 0.980535 0.000000 6.914700 7.058153 5.666220 3.324587 3.595396 3.908683 3.794344 3.040056 3.698035 7.003279 7.808904 5.094460 4.368441 0.978806 1.552641 0.000000 7.593407 7.084499 6.698901 2.726748 3.076548 3.943378 3.744540 3.004664 3.392533 6.797681 7.471827 6.326964 5.629730 2.814901 3.205103 1.845431 0.000000 7.336969 6.480943 6.499689 1.744272 2.182261 3.966330 3.525373 2.133630 3.568423 6.222187 6.846321 6.152160 5.577812 3.035036 3.450064 2.190305 0.990027 0.000000 8.556982 7.955280 7.634928 3.195544 3.732343 4.872502 4.687374 3.496298 4.253823 7.645001 8.271844 7.224898 6.523865 3.382373 3.925901 2.434699 0.965280 1.562794 0.000000 4.010930 3.704606 3.044096 3.975634 3.472432 4.270086 3.569932 3.436531 4.978212 4.262238 5.017875 2.758780 3.087931 4.312703 4.053879 4.637403 5.438835 4.860532 6.261397 0.000000 3.435481 3.980522 2.169857 4.591416 4.079394 4.025323 3.521174 4.047936 4.812548 4.549199 5.392088 1.777651 2.172241 4.141752 3.698926 4.591347 5.606843 5.182550 6.472612 0.985371 0.000000 4.871240 4.525181 3.711569 3.443394 3.164454 4.476846 3.778065 2.736162 5.042334 4.978783 5.715614 3.220859 3.360430 3.655789 3.591658 4.001916 4.889941 4.301261 5.639876 0.980455 1.567296 0.000000 2.795936 1.779960 3.308757 5.964361 5.146347 5.066475 4.453184 5.780541 5.945989 2.745049 3.287455 3.826362 4.450462 6.898646 6.417097 7.096275 7.549121 6.956057 8.439560 2.903726 3.046215 3.860425 0.000000 1.827860 2.128604 2.566366 6.298790 5.463349 4.691838 4.246610 6.105986 5.632144 2.968142 3.647352 3.254526 3.878746 6.754544 6.154386 6.996875 7.554233 7.072818 8.482952 3.106961 2.938241 4.081772 0.980160 0.000000 3.131156 2.210484 3.101904 5.199823 4.452674 4.762990 4.071098 4.923681 5.605777 3.063788 3.696338 3.389260 3.975518 6.091663 5.685930 6.316317 6.845598 6.227689 7.714574 1.961440 2.253286 2.903732 0.972430 1.538552 0.000000 6.926124 6.743999 6.529481 4.540534 4.295533 2.765403 3.130867 5.030189 1.789853 6.217685 6.890174 6.493871 5.704146 4.453940 4.208720 3.702228 2.752121 3.258258 3.316364 6.321011 6.260850 6.170032 7.577879 7.351636 7.164338 0.000000 7.120382 6.784540 6.536534 3.776703 3.696230 3.022011 3.153917 4.240166 2.165106 6.330701 7.008343 6.379544 5.605908 3.783240 3.724626 2.932300 1.774190 2.337627 2.357832 5.937813 5.961346 5.652624 7.509717 7.370280 6.986743 0.983667 0.000000 7.348996 6.804756 7.134470 4.696317 4.422757 3.260717 3.499521 5.338010 2.313859 6.165680 6.729908 7.175400 6.446510 5.258776 5.070247 4.451472 3.203690 3.563510 3.647400 6.785894 6.821876 6.672327 7.832848 7.671265 7.473963 0.965027 1.547894 0.000000 6.461586 6.050764 5.151813 2.816785 3.079163 5.048461 4.426124 1.862172 5.311529 6.326087 7.029334 4.496093 4.331345 2.722712 3.151903 3.007180 3.959481 3.412601 4.495621 2.779791 3.182498 1.811371 5.624005 5.843206 4.671205 5.950833 5.209353 6.488770 0.000000 7.207196 6.849526 5.809927 3.518868 3.915409 5.984819 5.386178 2.543779 6.233701 7.182233 7.856187 5.075631 4.972347 3.196718 3.749311 3.580986 4.612982 4.106631 5.012895 3.434745 3.820540 2.461627 6.283994 6.538953 5.314424 6.789713 6.004179 7.340609 0.964815 0.000000 6.419225 6.373755 5.010991 3.036962 3.298520 4.632592 4.173000 2.210153 4.821098 6.582743 7.357195 4.303034 3.940941 1.739741 2.238722 2.139045 3.412744 3.092701 3.977912 3.176566 3.320103 2.301099 6.008565 6.079389 5.095322 5.371513 4.634336 6.010478 0.989967 1.564079 0.000000 2.734952 3.136766 3.793946 6.316752 5.401398 2.809428 2.924473 6.531173 3.542445 2.823269 3.573720 4.546014 4.421964 6.676581 5.934051 6.569674 6.606646 6.420990 7.530555 4.974964 4.707044 5.652988 4.009018 3.453505 4.287298 5.193324 5.636991 5.352123 6.885737 7.805862 6.742663 0.000000 3.108051 3.520875 3.694012 5.657151 4.794820 1.847413 2.103061 5.882782 2.575634 3.170383 3.999056 4.283529 3.972736 5.836447 5.103627 5.679462 5.697747 5.582289 6.620337 4.688197 4.409303 5.232123 4.334010 3.822374 4.397716 4.260125 4.694415 4.494088 6.275335 7.212271 6.040128 0.978744 0.000000 2.974783 2.297847 4.060110 5.927313 4.968788 3.112660 2.916665 6.187577 3.816342 1.863071 2.600514 4.785228 4.768179 6.821669 6.174864 6.673367 6.589513 6.266185 7.497408 4.682975 4.599792 5.391097 3.481002 3.135219 3.798970 5.410759 5.754822 5.468393 6.677773 7.595842 6.665669 0.977430 1.544967 0.000000 4.462896 5.960817 3.182326 5.215608 4.867680 2.704810 3.075123 4.914566 3.135909 6.061460 7.015303 2.778187 1.806227 2.788823 1.810577 3.161149 4.377588 4.601793 5.229804 4.063869 3.403217 4.030488 5.732374 5.225504 5.212521 4.277510 4.192104 5.136526 4.360746 5.065727 3.653140 4.668946 3.910939 5.121239 0.000000 4.890905 6.694825 3.711835 6.050599 5.723752 3.164330 3.747368 5.789381 3.474275 6.754659 7.708514 3.378332 2.413245 3.352512 2.402151 3.701136 4.881986 5.256154 5.673689 4.996971 4.282120 4.981519 6.495622 5.900325 6.049015 4.458217 4.504427 5.356538 5.242251 5.899255 4.469199 5.024412 4.273700 5.614863 0.965277 0.000000 4.174409 5.343384 3.239946 4.814316 4.346911 1.717118 2.188248 4.684422 2.202379 5.319571 6.259237 3.084469 2.208888 3.131878 2.241508 3.226191 4.039257 4.215738 4.951203 3.993423 3.461080 4.057293 5.387621 4.904264 4.935005 3.548937 3.574811 4.338681 4.496880 5.319304 3.877335 3.876171 3.040080 4.312888 0.991113 1.562179 0.000000 4.460077 2.952972 4.253289 2.782293 1.828456 2.734574 1.750443 3.011195 3.177122 2.794058 3.521303 4.357854 4.210582 4.579013 4.322903 4.324096 4.160772 3.528584 5.013787 2.763922 3.192474 2.997076 3.637519 3.828554 3.127720 4.375238 4.135087 4.541012 3.828515 4.755934 3.981240 3.689612 3.226629 3.209707 4.269690 5.115931 3.599305 0.000000 4.221937 2.146274 4.413335 3.586258 2.610252 3.100636 2.206869 3.884334 3.610788 1.845704 2.547234 4.710699 4.681471 5.521871 5.199001 5.275163 5.027220 4.402821 5.865141 3.213597 3.632487 3.659329 3.219694 3.464175 2.948568 4.895042 4.800826 4.937191 4.702708 5.602633 4.916535 3.255472 3.024613 2.573559 4.915493 5.712204 4.183949 0.977899 0.000000 0.988413 3.083599 2.389185 6.708256 5.835023 3.527926 3.552681 6.670883 4.466460 3.325032 4.145213 3.306147 3.478762 6.568467 5.765874 6.716179 7.190662 6.965313 8.153462 4.270982 3.791829 5.083053 3.101571 2.250977 3.439120 6.248160 6.533618 6.600381 6.566156 7.390797 6.474318 1.755188 2.207745 2.115537 4.361477 4.759202 3.873925 4.078977 3.767033 0.000000 4.055192 2.897073 3.612756 3.028637 2.212002 3.100121 2.191418 2.936529 3.702743 3.066865 3.845545 3.626073 3.619875 4.340984 4.063672 4.293512 4.519096 3.887114 5.384732 1.781406 2.270272 2.120978 3.069553 3.281634 2.384201 5.011222 4.710944 5.310790 3.283602 4.174340 3.527295 3.941340 3.550491 3.517849 4.008482 4.920752 3.523658 0.985541 1.558995 3.889606 0.000000 0.964802 4.024520 2.464154 7.946355 7.114645 4.933642 4.987542 7.774578 5.886688 4.504029 5.214081 3.422918 3.869665 7.455921 6.621857 7.767565 8.480534 8.262972 9.445200 4.901755 4.286272 5.767866 3.451759 2.484758 3.919930 7.668132 7.929337 8.088741 7.367081 8.083968 7.305074 3.221194 3.728951 3.559846 5.132233 5.431374 4.899735 5.401856 5.111388 1.565295 5.016364 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.531,-.0433,1.3829;3.1232,.3229,-1.9096;2.1725,-1.1315,1.9163;-2.3423,-.4642,-2.3723;-1.4515,-.0827,-2.2323;-.159,1.7776,.7473;-.0903,1.2529,-.0856;-2.2864,-1.3321,-1.9241;-.9606,2.3355,.6337;2.776,1.2141,-2.1505;3.2072,1.4662,-2.9759;1.4241,-1.7417,2.077;.6805,-1.1663,2.3529;-2.9983,-1.2239,1.3402;-2.2371,-.8418,1.8261;-3.3446,-.4867,.7975;-3.7908,.8054,-.4423;-3.3193,.3923,-1.2085;-4.7208,.8564,-.6959;.7515,-2.1836,-.5618;.9436,-2.078,.3989;-.1793,-2.4868,-.6151;3.4399,-1.2495,-1.1379;3.5639,-.9059,-.2283;2.5593,-1.6614,-1.1155;-2.5591,3.1113,.4179;-3.0486,2.3362,.0612;-2.5333,3.7488,-.3061;-1.9755,-2.7037,-.7036;-2.3828,-3.5778,-.7333;-2.3575,-2.2462,.0868;2.5761,2.3367,.4322;1.6142,2.2753,.6018;2.6726,2.0869,-.5078;-.766,-.1102,2.5868;-.8878,.3031,3.4506;-.5487,.6264,1.9603;.1923,.3364,-1.5499;1.0135,.7171,-1.92;3.2268,.861,1.1249;.4518,-.5503,-1.2068;4.32,.0769,1.925; 0.4019190 0.2493782 0.2325651 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= 476 RedAO= T EigKep= 1.39D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74705005061 -1070.74705005 1 1.067094316540e+03 -5.117772824203e+03 1.686609905221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.12D+01 1.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.80D+00 1.28D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.87D-02 1.53D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.75D-05 6.40D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.08D-08 1.63D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.93D-11 5.42D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.26D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 703 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.935 -0.091 157.429 -0.334 -0.495 155.474 147.937 0.848 145.705 -0.258 -0.563 144.292 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14511.900S Tue Nov 5 06:32:06 2024 -19.12967 -19.12896 -19.12852 -19.12772 -19.12727 -19.12342 -19.11945 -19.11873 -19.11692 -19.11622 -19.11568 -19.11427 -19.11345 -19.11097 -1.02968 -1.02508 -1.02041 -1.01893 -1.01791 -1.01229 -1.00976 -1.00861 -1.00186 -1.00031 -0.99864 -0.99321 -0.99093 -0.98695 -0.54546 -0.54029 -0.53971 -0.53851 -0.53768 -0.53580 -0.53322 -0.53031 -0.52856 -0.52532 -0.52284 -0.52137 -0.51905 -0.51616 -0.44517 -0.43552 -0.42978 -0.41926 -0.41501 -0.40895 -0.40554 -0.39998 -0.39648 -0.39096 -0.38407 -0.38269 -0.37631 -0.36333 -0.32869 -0.32816 -0.32776 -0.32690 -0.32554 -0.32371 -0.32302 -0.32138 -0.31959 -0.31765 -0.31742 -0.31636 -0.31523 -0.31259 -0.00004 0.02599 0.03852 0.04126 0.05848 0.06781 0.07161 0.07752 0.09144 0.09502 0.10235 0.10907 0.11456 0.11744 0.11823 0.12283 0.13247 0.13446 0.13833 0.14734 0.14847 0.15211 0.15981 0.16491 0.16919 0.17485 0.17592 0.17770 0.18311 0.19068 0.19603 0.20103 0.20414 0.20645 0.21029 0.21471 0.21721 0.22405 0.22850 0.23459 0.23488 0.23994 0.24644 0.24837 0.25193 0.25772 0.25880 0.26466 0.26626 0.27086 0.27159 0.27522 0.27618 0.27934 0.28110 0.28363 0.28642 0.29038 0.29126 0.29664 0.30139 0.30336 0.30797 0.30855 0.31272 0.33141 0.33527 0.34527 0.35751 0.37146 0.38907 0.40917 0.42040 0.42693 0.45177 0.45750 0.46570 0.46806 0.48006 0.48589 0.49793 0.49941 0.51563 0.52329 0.52637 0.54146 0.54341 0.54711 0.55622 0.56224 0.56876 0.57636 0.58386 0.59365 0.60313 0.60388 0.60891 0.61187 0.61903 0.63246 0.64001 0.64738 0.64773 0.65843 0.66285 0.66884 0.67769 0.68612 0.69189 0.69653 0.72342 0.73456 0.94493 0.94818 0.96558 0.96634 0.97464 0.98196 0.98941 0.99349 0.99713 1.00277 1.01441 1.01688 1.02722 1.02886 1.03643 1.03764 1.04142 1.04378 1.05231 1.06559 1.06846 1.07366 1.07665 1.07983 1.08460 1.09005 1.09763 1.10075 1.10737 1.11453 1.11811 1.12206 1.12956 1.13941 1.14075 1.14772 1.15581 1.16215 1.16982 1.17708 1.17910 1.20787 1.22150 1.24909 1.25108 1.27544 1.28174 1.28784 1.29378 1.30458 1.30822 1.31095 1.32059 1.32419 1.33341 1.34102 1.35127 1.36042 1.36902 1.37665 1.38056 1.38664 1.39842 1.40285 1.41282 1.42369 1.42890 1.43729 1.44323 1.45296 1.46041 1.47470 1.47900 1.49173 1.49705 1.50500 1.52127 1.52969 1.53358 1.53522 1.55140 1.56056 1.57512 1.57928 1.58688 1.59751 1.60667 1.61923 1.62307 1.64114 1.64823 1.65688 1.67294 1.68757 1.70393 1.71285 1.71481 1.72711 1.73420 1.75110 1.76221 1.76421 1.77131 1.79266 1.80285 1.80776 1.81295 1.82309 1.83278 1.84230 1.86606 1.87681 2.02666 2.04096 2.04623 2.05263 2.05429 2.05798 2.17765 2.21397 2.24237 2.24415 2.25802 2.28538 2.30808 2.31565 2.31691 2.33701 2.34942 2.35735 2.36372 2.37619 2.38503 2.40984 2.42234 2.44255 2.44680 2.46618 2.48709 2.50979 2.52793 2.55363 2.56506 2.58490 2.59668 2.61215 2.68022 2.68817 2.69827 2.70425 2.71220 2.71704 2.73753 2.74004 2.74758 2.75753 2.77905 2.78924 2.79081 2.79589 2.81867 2.83120 2.84224 2.84922 2.87691 2.88603 2.89244 2.93085 3.06417 3.07779 3.08065 3.08478 3.08780 3.08948 3.09536 3.09666 3.10186 3.10834 3.11567 3.11731 3.12464 3.12489 3.13616 3.14018 3.15014 3.15157 3.16496 3.17053 3.17243 3.17498 3.18219 3.18609 3.19312 3.20109 3.21038 3.21534 3.28857 3.30391 3.30455 3.30902 3.31777 3.32160 3.33270 3.33597 3.34779 3.34987 3.36340 3.37782 3.39549 3.40384 3.69063 3.69937 3.70105 3.71161 3.71437 3.72518 3.73358 3.73984 3.74263 3.75456 3.76174 3.77258 3.77966 3.78931 3.90613 3.91338 3.92478 3.92943 3.93217 3.93573 3.93715 3.94214 3.95134 3.95589 3.95786 3.98620 3.99384 4.01931 5.00860 5.01490 5.02325 5.02851 5.03856 5.04075 5.04597 5.05521 5.06185 5.07408 5.08122 5.09175 5.14390 5.15766 5.37583 5.39516 5.40162 5.40923 5.44402 5.45078 5.45241 5.46264 5.47106 5.49212 5.49734 5.50673 5.51851 5.56798 5.65297 5.65764 5.66579 5.67891 5.68285 5.68757 5.70010 5.70731 5.71599 5.74421 5.75462 5.76034 5.76641 5.79283 49.88251 49.90951 49.91208 49.91672 49.92135 49.92238 49.92937 49.93722 49.94326 49.95315 49.95765 49.96765 49.97121 49.99111 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 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 H H -0.764278 0.393186 0.381785 -0.719298 0.360067 -0.857817 0.415202 0.360001 0.456375 -0.775470 0.367039 -0.759762 0.382501 -0.773244 0.401141 0.376600 -0.758676 0.419955 0.338306 -0.857999 0.381852 0.447123 -0.716688 0.380753 0.362922 -0.752190 0.421894 0.320739 -0.772068 0.347570 0.414066 -0.726992 0.368565 0.372120 -0.761029 0.337735 0.422729 -0.800517 0.411112 0.399062 0.404087 0.351542 -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 O O O O O O O O O O O O O O -0.013674 0.000770 0.013760 -0.015245 0.004524 0.004497 -0.000415 -0.029024 0.026987 -0.009556 -0.010432 0.013693 -0.000565 0.014682 0.00000 -9.60120745e-01 1.36039116e+00 -6.13039602e-01 1.59934524e+02 -9.06590650e-02 1.57428563e+02 -3.34498742e-01 -4.94555121e-01 1.55473655e+02 -10.3204 -4.0522 -0.0014 -0.0008 0.0003 1.6541 35.4287 36.5754 38.1949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0165 36.4903 38.1880 45.7188 51.6659 56.1300 60.0539 64.6901 66.0972 69.1584 75.3981 77.9816 89.2062 98.9805 115.3980 134.3258 153.2391 166.5382 173.6724 177.0340 179.6828 187.3673 194.8643 196.2525 203.4689 206.5518 214.7066 222.8288 225.3942 231.2105 235.6065 240.0786 242.3068 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF3/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 14H2O CONF3 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1293.3529940096 42 42 42 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) -0.0452796519 PCM SMD-Coulomb. 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0.4019190 0.2493782 0.2325651 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= 476 RedAO= T EigKep= 1.39D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74705005063 -1070.74705005 1 1.067094323199e+03 -5.117772825929e+03 1.686609900288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT220.200S Tue Nov 5 06:33:00 2024 -19.12967 -19.12896 -19.12852 -19.12772 -19.12727 -19.12342 -19.11945 -19.11873 -19.11692 -19.11622 -19.11568 -19.11427 -19.11345 -19.11097 -1.02968 -1.02508 -1.02041 -1.01893 -1.01791 -1.01229 -1.00976 -1.00861 -1.00186 -1.00031 -0.99864 -0.99321 -0.99093 -0.98695 -0.54546 -0.54029 -0.53971 -0.53851 -0.53768 -0.53580 -0.53322 -0.53031 -0.52856 -0.52532 -0.52284 -0.52137 -0.51905 -0.51616 -0.44517 -0.43552 -0.42978 -0.41926 -0.41501 -0.40895 -0.40554 -0.39998 -0.39648 -0.39096 -0.38407 -0.38269 -0.37631 -0.36333 -0.32869 -0.32816 -0.32776 -0.32690 -0.32554 -0.32371 -0.32302 -0.32138 -0.31959 -0.31765 -0.31742 -0.31636 -0.31523 -0.31259 -0.00004 0.02599 0.03852 0.04126 0.05848 0.06781 0.07161 0.07752 0.09144 0.09502 0.10235 0.10907 0.11456 0.11744 0.11823 0.12283 0.13247 0.13446 0.13833 0.14734 0.14847 0.15211 0.15981 0.16491 0.16919 0.17485 0.17592 0.17770 0.18311 0.19068 0.19603 0.20103 0.20414 0.20645 0.21029 0.21471 0.21721 0.22405 0.22850 0.23459 0.23488 0.23994 0.24644 0.24837 0.25193 0.25772 0.25880 0.26466 0.26626 0.27086 0.27159 0.27522 0.27618 0.27934 0.28110 0.28363 0.28642 0.29038 0.29126 0.29664 0.30139 0.30336 0.30797 0.30855 0.31272 0.33141 0.33527 0.34527 0.35751 0.37146 0.38907 0.40917 0.42040 0.42693 0.45177 0.45750 0.46570 0.46806 0.48006 0.48589 0.49793 0.49941 0.51563 0.52329 0.52637 0.54146 0.54341 0.54711 0.55622 0.56224 0.56876 0.57636 0.58386 0.59365 0.60313 0.60388 0.60891 0.61187 0.61903 0.63246 0.64001 0.64738 0.64773 0.65843 0.66285 0.66884 0.67769 0.68612 0.69189 0.69653 0.72342 0.73456 0.94493 0.94818 0.96558 0.96634 0.97464 0.98196 0.98941 0.99349 0.99713 1.00277 1.01441 1.01688 1.02722 1.02886 1.03643 1.03764 1.04142 1.04378 1.05231 1.06559 1.06846 1.07366 1.07665 1.07983 1.08460 1.09005 1.09763 1.10075 1.10737 1.11453 1.11811 1.12206 1.12956 1.13941 1.14075 1.14772 1.15581 1.16215 1.16982 1.17708 1.17910 1.20787 1.22150 1.24909 1.25108 1.27544 1.28174 1.28784 1.29378 1.30458 1.30822 1.31095 1.32059 1.32419 1.33341 1.34102 1.35127 1.36042 1.36902 1.37665 1.38056 1.38664 1.39842 1.40285 1.41282 1.42369 1.42890 1.43729 1.44323 1.45296 1.46041 1.47470 1.47900 1.49173 1.49705 1.50500 1.52127 1.52969 1.53358 1.53522 1.55140 1.56056 1.57512 1.57928 1.58688 1.59751 1.60667 1.61923 1.62307 1.64114 1.64823 1.65688 1.67294 1.68757 1.70393 1.71285 1.71481 1.72711 1.73420 1.75110 1.76221 1.76421 1.77131 1.79266 1.80285 1.80776 1.81295 1.82309 1.83278 1.84230 1.86606 1.87681 2.02666 2.04096 2.04623 2.05263 2.05429 2.05798 2.17765 2.21397 2.24237 2.24415 2.25802 2.28538 2.30808 2.31565 2.31691 2.33701 2.34942 2.35735 2.36372 2.37619 2.38503 2.40984 2.42234 2.44255 2.44680 2.46618 2.48709 2.50979 2.52793 2.55363 2.56506 2.58490 2.59668 2.61215 2.68022 2.68817 2.69827 2.70425 2.71220 2.71704 2.73753 2.74004 2.74758 2.75753 2.77905 2.78924 2.79081 2.79589 2.81867 2.83120 2.84224 2.84922 2.87691 2.88603 2.89244 2.93085 3.06417 3.07779 3.08065 3.08478 3.08780 3.08948 3.09536 3.09666 3.10186 3.10834 3.11567 3.11731 3.12464 3.12489 3.13616 3.14018 3.15014 3.15157 3.16496 3.17053 3.17243 3.17498 3.18219 3.18609 3.19312 3.20109 3.21038 3.21534 3.28857 3.30391 3.30455 3.30902 3.31777 3.32160 3.33270 3.33597 3.34779 3.34987 3.36340 3.37782 3.39549 3.40384 3.69063 3.69937 3.70105 3.71161 3.71437 3.72518 3.73358 3.73984 3.74263 3.75456 3.76174 3.77258 3.77966 3.78931 3.90613 3.91338 3.92478 3.92943 3.93217 3.93573 3.93715 3.94214 3.95134 3.95589 3.95786 3.98620 3.99384 4.01931 5.00860 5.01490 5.02325 5.02851 5.03856 5.04075 5.04597 5.05521 5.06185 5.07408 5.08122 5.09175 5.14390 5.15766 5.37583 5.39516 5.40162 5.40923 5.44402 5.45078 5.45241 5.46264 5.47106 5.49212 5.49734 5.50673 5.51851 5.56798 5.65297 5.65764 5.66579 5.67891 5.68285 5.68757 5.70010 5.70731 5.71599 5.74421 5.75462 5.76034 5.76641 5.79283 49.88251 49.90951 49.91208 49.91672 49.92135 49.92238 49.92937 49.93722 49.94326 49.95315 49.95765 49.96765 49.97121 49.99111 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 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 H H -0.764278 0.393186 0.381785 -0.719298 0.360067 -0.857817 0.415202 0.360001 0.456375 -0.775470 0.367039 -0.759762 0.382501 -0.773245 0.401141 0.376600 -0.758677 0.419956 0.338306 -0.858000 0.381852 0.447123 -0.716688 0.380753 0.362922 -0.752190 0.421894 0.320739 -0.772068 0.347570 0.414066 -0.726992 0.368565 0.372120 -0.761029 0.337735 0.422729 -0.800517 0.411112 0.399062 0.404087 0.351542 -0.00000 -2.4404 3.4578 -1.5582 4.5099 -82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157 10.7231 -10.0158 -0.7072 6.1115 4.4673 -4.4157 -37.3826 -20.4255 32.8507 -79.2821 38.9194 -21.2498 53.8510 48.4858 -57.6844 -11.6241 -2818.8220 -1568.0760 -1214.8725 20.1978 326.2373 76.9557 -59.4486 -189.8079 8.7256 -917.1653 -743.9557 -550.3465 -103.8367 65.2388 60.1049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7470501 RMSD=1.769e-09 Dipole=-1.428332,0.5648913,-0.8883015 Quadrupole=0.8356704,8.6399522,-9.4756226,-2.1722072,-2.6997875,2.7428176 PG=C01 [X(H28O14)] 0 1.8858985845 -3.2837559201 -0.2656068536 0 -1.0893219487 -3.2795045247 1.2473362758 0 2.6287034057 -1.6700862849 0.1325083317 0 -2.1635679995 2.1542133724 1.408756059 0 -2.0715408128 1.2172320225 1.140000361 0 -0.3664402578 -0.1790195252 -1.8852561119 0 -0.7525880446 -0.2045621141 -0.9774764351 0 -1.3195002718 2.3387609238 1.8676839997 0 -0.9227909417 0.4608808303 -2.3829141406 0 -1.8358062183 -3.1675677222 0.6124910499 0 -2.5585874431 -3.7199525967 0.9337464742 0 2.9347302238 -0.7911714505 0.43594755 0 2.6996802593 -0.1749991445 -0.2887937055 0 1.1491045459 3.3097136939 -0.1664879529 0 1.4974202388 2.530571582 -0.6492529044 0 0.238298865 3.4275157803 -0.505039395 0 -1.5613136983 3.4510344459 -0.9130321816 0 -1.870420529 3.0159600386 -0.0791759812 0 -1.9864934759 4.3173061526 -0.936701923 0 0.8741226492 -0.2857054259 2.1992585593 0 1.6432082757 -0.4060249552 1.5951180129 0 0.8028110498 0.6804856218 2.349865027 0 0.4511044964 -3.1576372451 2.1307901239 0 1.0366430263 -3.2707561228 1.3529325211 0 0.5103991032 -2.2084396762 2.333592138 0 -1.8427356763 1.8144008419 -3.1076627811 0 -1.8188687525 2.4314271059 -2.3419535567 0 -2.7722817924 1.5770691424 -3.2120408081 0 0.4793542107 2.4626624463 2.3329317108 0 0.8408728215 3.0530375883 3.0049653871 0 0.8027808177 2.8031641925 1.4614448256 0 -0.3649392682 -2.9868515047 -1.7905783318 0 -0.3899047651 -2.0244722741 -1.9670490645 0 -0.9806727872 -3.1115841023 -1.041790101 0 2.0284218695 1.0096079551 -1.4756276127 0 2.4887661806 1.1147847346 -2.3175184997 0 1.1646654143 0.573325406 -1.6898387811 0 -1.4016182209 -0.4075474678 0.6354732794 0 -1.7409046097 -1.3246287285 0.6470093568 0 1.1271166457 -3.2181230427 -0.89560949 0 -0.5917577567 -0.4259267734 1.1967922188 0 2.4265383663 -4.0252189354 -0.5635750986 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8859,-3.2838,-.2656;-1.0893,-3.2795,1.2473;2.6287,-1.6701,.1325;-2.1636,2.1542,1.4088;-2.0715,1.2172,1.14;-.3664,-.179,-1.8853;-.7526,-.2046,-.9775;-1.3195,2.3388,1.8677;-.9228,.4609,-2.3829;-1.8358,-3.1676,.6125;-2.5586,-3.72,.9337;2.9347,-.7912,.4359;2.6997,-.175,-.2888;1.1491,3.3097,-.1665;1.4974,2.5306,-.6493;.2383,3.4275,-.505;-1.5613,3.451,-.913;-1.8704,3.016,-.0792;-1.9865,4.3173,-.9367;.8741,-.2857,2.1993;1.6432,-.406,1.5951;.8028,.6805,2.3499;.4511,-3.1576,2.1308;1.0366,-3.2708,1.3529;.5104,-2.2084,2.3336;-1.8427,1.8144,-3.1077;-1.8189,2.4314,-2.342;-2.7723,1.5771,-3.212;.4794,2.4627,2.3329;.8409,3.053,3.005;.8028,2.8032,1.4614;-.3649,-2.9869,-1.7906;-.3899,-2.0245,-1.967;-.9807,-3.1116,-1.0418;2.0284,1.0096,-1.4756;2.4888,1.1148,-2.3175;1.1647,.5733,-1.6898;-1.4016,-.4075,.6355;-1.7409,-1.3246,.647;1.1271,-3.2181,-.8956;-.5918,-.4259,1.1968;2.4265,-4.0252,-.5636; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF3/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 14H2O CONF3 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1293.3529940096 42 42 42 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) -0.0452796519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.337806 0.000000 1.820490 4.201997 0.000000 6.983780 5.541241 6.262583 0.000000 6.155969 4.604011 5.607490 0.979098 0.000000 4.163614 4.466397 3.907114 4.418615 3.742868 0.000000 4.117014 3.810309 3.848761 3.639889 2.871383 0.986826 0.000000 6.814558 5.657095 5.888124 0.978327 1.533922 4.618669 3.858085 0.000000 5.137512 5.215068 4.845770 4.334013 3.781880 0.983190 1.564301 4.663839 0.000000 3.825656 0.986305 4.733358 5.390994 4.422703 4.162835 3.532812 5.671132 4.792879 0.000000 4.624086 1.565591 5.634884 5.906564 4.965435 5.028965 4.390032 6.254245 5.581705 0.964752 0.000000 2.793779 4.800328 0.978887 5.967771 5.439864 4.081721 3.992267 5.472186 4.939037 5.332583 6.245166 0.000000 3.213588 5.133633 1.554934 5.653149 5.171490 3.456849 3.520414 5.207994 4.232255 5.508032 6.458381 0.979881 0.000000 6.635249 7.101215 5.203558 3.845826 4.056840 4.174003 4.077287 3.342845 4.161868 7.174376 8.023322 4.513164 3.816080 0.000000 5.839906 6.636661 4.420009 4.216620 4.202829 3.513341 3.556856 3.782434 3.625827 6.720951 7.617489 3.778558 2.982528 0.980535 0.000000 6.914700 7.058153 5.666220 3.324587 3.595396 3.908683 3.794344 3.040056 3.698035 7.003279 7.808904 5.094460 4.368441 0.978806 1.552641 0.000000 7.593407 7.084499 6.698901 2.726748 3.076548 3.943378 3.744540 3.004664 3.392533 6.797681 7.471827 6.326964 5.629730 2.814901 3.205103 1.845431 0.000000 7.336969 6.480943 6.499689 1.744272 2.182261 3.966330 3.525373 2.133630 3.568423 6.222187 6.846321 6.152160 5.577812 3.035036 3.450064 2.190305 0.990027 0.000000 8.556982 7.955280 7.634928 3.195544 3.732343 4.872502 4.687374 3.496298 4.253823 7.645001 8.271844 7.224898 6.523865 3.382373 3.925901 2.434699 0.965280 1.562794 0.000000 4.010930 3.704606 3.044096 3.975634 3.472432 4.270086 3.569932 3.436531 4.978212 4.262238 5.017875 2.758780 3.087931 4.312703 4.053879 4.637403 5.438835 4.860532 6.261397 0.000000 3.435481 3.980522 2.169857 4.591416 4.079394 4.025323 3.521174 4.047936 4.812548 4.549199 5.392088 1.777651 2.172241 4.141752 3.698926 4.591347 5.606843 5.182550 6.472612 0.985371 0.000000 4.871240 4.525181 3.711569 3.443394 3.164454 4.476846 3.778065 2.736162 5.042334 4.978783 5.715614 3.220859 3.360430 3.655789 3.591658 4.001916 4.889941 4.301261 5.639876 0.980455 1.567296 0.000000 2.795936 1.779960 3.308757 5.964361 5.146347 5.066475 4.453184 5.780541 5.945989 2.745049 3.287455 3.826362 4.450462 6.898646 6.417097 7.096275 7.549121 6.956057 8.439560 2.903726 3.046215 3.860425 0.000000 1.827860 2.128604 2.566366 6.298790 5.463349 4.691838 4.246610 6.105986 5.632144 2.968142 3.647352 3.254526 3.878746 6.754544 6.154386 6.996875 7.554233 7.072818 8.482952 3.106961 2.938241 4.081772 0.980160 0.000000 3.131156 2.210484 3.101904 5.199823 4.452674 4.762990 4.071098 4.923681 5.605777 3.063788 3.696338 3.389260 3.975518 6.091663 5.685930 6.316317 6.845598 6.227689 7.714574 1.961440 2.253286 2.903732 0.972430 1.538552 0.000000 6.926124 6.743999 6.529481 4.540534 4.295533 2.765403 3.130867 5.030189 1.789853 6.217685 6.890174 6.493871 5.704146 4.453940 4.208720 3.702228 2.752121 3.258258 3.316364 6.321011 6.260850 6.170032 7.577879 7.351636 7.164338 0.000000 7.120382 6.784540 6.536534 3.776703 3.696230 3.022011 3.153917 4.240166 2.165106 6.330701 7.008343 6.379544 5.605908 3.783240 3.724626 2.932300 1.774190 2.337627 2.357832 5.937813 5.961346 5.652624 7.509717 7.370280 6.986743 0.983667 0.000000 7.348996 6.804756 7.134470 4.696317 4.422757 3.260717 3.499521 5.338010 2.313859 6.165680 6.729908 7.175400 6.446510 5.258776 5.070247 4.451472 3.203690 3.563510 3.647400 6.785894 6.821876 6.672327 7.832848 7.671265 7.473963 0.965027 1.547894 0.000000 6.461586 6.050764 5.151813 2.816785 3.079163 5.048461 4.426124 1.862172 5.311529 6.326087 7.029334 4.496093 4.331345 2.722712 3.151903 3.007180 3.959481 3.412601 4.495621 2.779791 3.182498 1.811371 5.624005 5.843206 4.671205 5.950833 5.209353 6.488770 0.000000 7.207196 6.849526 5.809927 3.518868 3.915409 5.984819 5.386178 2.543779 6.233701 7.182233 7.856187 5.075631 4.972347 3.196718 3.749311 3.580986 4.612982 4.106631 5.012895 3.434745 3.820540 2.461627 6.283994 6.538953 5.314424 6.789713 6.004179 7.340609 0.964815 0.000000 6.419225 6.373755 5.010991 3.036962 3.298520 4.632592 4.173000 2.210153 4.821098 6.582743 7.357195 4.303034 3.940941 1.739741 2.238722 2.139045 3.412744 3.092701 3.977912 3.176566 3.320103 2.301099 6.008565 6.079389 5.095322 5.371513 4.634336 6.010478 0.989967 1.564079 0.000000 2.734952 3.136766 3.793946 6.316752 5.401398 2.809428 2.924473 6.531173 3.542445 2.823269 3.573720 4.546014 4.421964 6.676581 5.934051 6.569674 6.606646 6.420990 7.530555 4.974964 4.707044 5.652988 4.009018 3.453505 4.287298 5.193324 5.636991 5.352123 6.885737 7.805862 6.742663 0.000000 3.108051 3.520875 3.694012 5.657151 4.794820 1.847413 2.103061 5.882782 2.575634 3.170383 3.999056 4.283529 3.972736 5.836447 5.103627 5.679462 5.697747 5.582289 6.620337 4.688197 4.409303 5.232123 4.334010 3.822374 4.397716 4.260125 4.694415 4.494088 6.275335 7.212271 6.040128 0.978744 0.000000 2.974783 2.297847 4.060110 5.927313 4.968788 3.112660 2.916665 6.187577 3.816342 1.863071 2.600514 4.785228 4.768179 6.821669 6.174864 6.673367 6.589513 6.266185 7.497408 4.682975 4.599792 5.391097 3.481002 3.135219 3.798970 5.410759 5.754822 5.468393 6.677773 7.595842 6.665669 0.977430 1.544967 0.000000 4.462896 5.960817 3.182326 5.215608 4.867680 2.704810 3.075123 4.914566 3.135909 6.061460 7.015303 2.778187 1.806227 2.788823 1.810577 3.161149 4.377588 4.601793 5.229804 4.063869 3.403217 4.030488 5.732374 5.225504 5.212521 4.277510 4.192104 5.136526 4.360746 5.065727 3.653140 4.668946 3.910939 5.121239 0.000000 4.890905 6.694825 3.711835 6.050599 5.723752 3.164330 3.747368 5.789381 3.474275 6.754659 7.708514 3.378332 2.413245 3.352512 2.402151 3.701136 4.881986 5.256154 5.673689 4.996971 4.282120 4.981519 6.495622 5.900325 6.049015 4.458217 4.504427 5.356538 5.242251 5.899255 4.469199 5.024412 4.273700 5.614863 0.965277 0.000000 4.174409 5.343384 3.239946 4.814316 4.346911 1.717118 2.188248 4.684422 2.202379 5.319571 6.259237 3.084469 2.208888 3.131878 2.241508 3.226191 4.039257 4.215738 4.951203 3.993423 3.461080 4.057293 5.387621 4.904264 4.935005 3.548937 3.574811 4.338681 4.496880 5.319304 3.877335 3.876171 3.040080 4.312888 0.991113 1.562179 0.000000 4.460077 2.952972 4.253289 2.782293 1.828456 2.734574 1.750443 3.011195 3.177122 2.794058 3.521303 4.357854 4.210582 4.579013 4.322903 4.324096 4.160772 3.528584 5.013787 2.763922 3.192474 2.997076 3.637519 3.828554 3.127720 4.375238 4.135087 4.541012 3.828515 4.755934 3.981240 3.689612 3.226629 3.209707 4.269690 5.115931 3.599305 0.000000 4.221937 2.146274 4.413335 3.586258 2.610252 3.100636 2.206869 3.884334 3.610788 1.845704 2.547234 4.710699 4.681471 5.521871 5.199001 5.275163 5.027220 4.402821 5.865141 3.213597 3.632487 3.659329 3.219694 3.464175 2.948568 4.895042 4.800826 4.937191 4.702708 5.602633 4.916535 3.255472 3.024613 2.573559 4.915493 5.712204 4.183949 0.977899 0.000000 0.988413 3.083599 2.389185 6.708256 5.835023 3.527926 3.552681 6.670883 4.466460 3.325032 4.145213 3.306147 3.478762 6.568467 5.765874 6.716179 7.190662 6.965313 8.153462 4.270982 3.791829 5.083053 3.101571 2.250977 3.439120 6.248160 6.533618 6.600381 6.566156 7.390797 6.474318 1.755188 2.207745 2.115537 4.361477 4.759202 3.873925 4.078977 3.767033 0.000000 4.055192 2.897073 3.612756 3.028637 2.212002 3.100121 2.191418 2.936529 3.702743 3.066865 3.845545 3.626073 3.619875 4.340984 4.063672 4.293512 4.519096 3.887114 5.384732 1.781406 2.270272 2.120978 3.069553 3.281634 2.384201 5.011222 4.710944 5.310790 3.283602 4.174340 3.527295 3.941340 3.550491 3.517849 4.008482 4.920752 3.523658 0.985541 1.558995 3.889606 0.000000 0.964802 4.024520 2.464154 7.946355 7.114645 4.933642 4.987542 7.774578 5.886688 4.504029 5.214081 3.422918 3.869665 7.455921 6.621857 7.767565 8.480534 8.262972 9.445200 4.901755 4.286272 5.767866 3.451759 2.484758 3.919930 7.668132 7.929337 8.088741 7.367081 8.083968 7.305074 3.221194 3.728951 3.559846 5.132233 5.431374 4.899735 5.401856 5.111388 1.565295 5.016364 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.531,-.0433,1.3829;3.1232,.3229,-1.9096;2.1725,-1.1315,1.9163;-2.3423,-.4642,-2.3723;-1.4515,-.0827,-2.2323;-.159,1.7776,.7473;-.0903,1.2529,-.0856;-2.2864,-1.3321,-1.9241;-.9606,2.3355,.6337;2.776,1.2141,-2.1505;3.2072,1.4662,-2.9759;1.4241,-1.7417,2.077;.6805,-1.1663,2.3529;-2.9983,-1.2239,1.3402;-2.2371,-.8418,1.8261;-3.3446,-.4867,.7975;-3.7908,.8054,-.4423;-3.3193,.3923,-1.2085;-4.7208,.8564,-.6959;.7515,-2.1836,-.5618;.9436,-2.078,.3989;-.1793,-2.4868,-.6151;3.4399,-1.2495,-1.1379;3.5639,-.9059,-.2283;2.5593,-1.6614,-1.1155;-2.5591,3.1113,.4179;-3.0486,2.3362,.0612;-2.5333,3.7488,-.3061;-1.9755,-2.7037,-.7036;-2.3828,-3.5778,-.7333;-2.3575,-2.2462,.0868;2.5761,2.3367,.4322;1.6142,2.2753,.6018;2.6726,2.0869,-.5078;-.766,-.1102,2.5868;-.8878,.3031,3.4506;-.5487,.6264,1.9603;.1923,.3364,-1.5499;1.0135,.7171,-1.92;3.2268,.861,1.1249;.4518,-.5503,-1.2068;4.32,.0769,1.925; 0.4019190 0.2493782 0.2325651 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= 476 RedAO= T EigKep= 1.39D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74705005063 -1070.74705005 1 1.067094323199e+03 -5.117772825929e+03 1.686609900288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT9211S Tue Nov 5 07:15:45 2024 -19.12967 -19.12896 -19.12852 -19.12772 -19.12727 -19.12342 -19.11945 -19.11873 -19.11692 -19.11622 -19.11568 -19.11427 -19.11345 -19.11097 -1.02968 -1.02508 -1.02041 -1.01893 -1.01791 -1.01229 -1.00976 -1.00861 -1.00186 -1.00031 -0.99864 -0.99321 -0.99093 -0.98695 -0.54546 -0.54029 -0.53971 -0.53851 -0.53768 -0.53580 -0.53322 -0.53031 -0.52856 -0.52532 -0.52284 -0.52137 -0.51905 -0.51616 -0.44517 -0.43552 -0.42978 -0.41926 -0.41501 -0.40895 -0.40554 -0.39998 -0.39648 -0.39096 -0.38407 -0.38269 -0.37631 -0.36333 -0.32869 -0.32816 -0.32776 -0.32690 -0.32554 -0.32371 -0.32302 -0.32138 -0.31959 -0.31765 -0.31742 -0.31636 -0.31523 -0.31259 -0.00004 0.02599 0.03852 0.04126 0.05848 0.06781 0.07161 0.07752 0.09144 0.09502 0.10235 0.10907 0.11456 0.11744 0.11823 0.12283 0.13247 0.13446 0.13833 0.14734 0.14847 0.15211 0.15981 0.16491 0.16919 0.17485 0.17592 0.17770 0.18311 0.19068 0.19603 0.20103 0.20414 0.20645 0.21029 0.21471 0.21721 0.22405 0.22850 0.23459 0.23488 0.23994 0.24644 0.24837 0.25193 0.25772 0.25880 0.26466 0.26626 0.27086 0.27159 0.27522 0.27618 0.27934 0.28110 0.28363 0.28642 0.29038 0.29126 0.29664 0.30139 0.30336 0.30797 0.30855 0.31272 0.33141 0.33527 0.34527 0.35751 0.37146 0.38907 0.40917 0.42040 0.42693 0.45177 0.45750 0.46570 0.46806 0.48006 0.48589 0.49793 0.49941 0.51563 0.52329 0.52637 0.54146 0.54341 0.54711 0.55622 0.56224 0.56876 0.57636 0.58386 0.59365 0.60313 0.60388 0.60891 0.61187 0.61903 0.63246 0.64001 0.64738 0.64773 0.65843 0.66285 0.66884 0.67769 0.68612 0.69189 0.69653 0.72342 0.73456 0.94493 0.94818 0.96558 0.96634 0.97464 0.98196 0.98941 0.99349 0.99713 1.00277 1.01441 1.01688 1.02722 1.02886 1.03643 1.03764 1.04142 1.04378 1.05231 1.06559 1.06846 1.07366 1.07665 1.07983 1.08460 1.09005 1.09763 1.10075 1.10737 1.11453 1.11811 1.12206 1.12956 1.13941 1.14075 1.14772 1.15581 1.16215 1.16982 1.17708 1.17910 1.20787 1.22150 1.24909 1.25108 1.27544 1.28174 1.28784 1.29378 1.30458 1.30822 1.31095 1.32059 1.32419 1.33341 1.34102 1.35127 1.36042 1.36902 1.37665 1.38056 1.38664 1.39842 1.40285 1.41282 1.42369 1.42890 1.43729 1.44323 1.45296 1.46041 1.47470 1.47900 1.49173 1.49705 1.50500 1.52127 1.52969 1.53358 1.53522 1.55140 1.56056 1.57512 1.57928 1.58688 1.59751 1.60667 1.61923 1.62307 1.64114 1.64823 1.65688 1.67294 1.68757 1.70393 1.71285 1.71481 1.72711 1.73420 1.75110 1.76221 1.76421 1.77131 1.79266 1.80285 1.80776 1.81295 1.82309 1.83278 1.84230 1.86606 1.87681 2.02666 2.04096 2.04623 2.05263 2.05429 2.05798 2.17765 2.21397 2.24237 2.24415 2.25802 2.28538 2.30808 2.31565 2.31691 2.33701 2.34942 2.35735 2.36372 2.37619 2.38503 2.40984 2.42234 2.44255 2.44680 2.46618 2.48709 2.50979 2.52793 2.55363 2.56506 2.58490 2.59668 2.61215 2.68022 2.68817 2.69827 2.70425 2.71220 2.71704 2.73753 2.74004 2.74758 2.75753 2.77905 2.78924 2.79081 2.79589 2.81867 2.83120 2.84224 2.84922 2.87691 2.88603 2.89244 2.93085 3.06417 3.07779 3.08065 3.08478 3.08780 3.08948 3.09536 3.09666 3.10186 3.10834 3.11567 3.11731 3.12464 3.12489 3.13616 3.14018 3.15014 3.15157 3.16496 3.17053 3.17243 3.17498 3.18219 3.18609 3.19312 3.20109 3.21038 3.21534 3.28857 3.30391 3.30455 3.30902 3.31777 3.32160 3.33270 3.33597 3.34779 3.34987 3.36340 3.37782 3.39549 3.40384 3.69063 3.69937 3.70105 3.71161 3.71437 3.72518 3.73358 3.73984 3.74263 3.75456 3.76174 3.77258 3.77966 3.78931 3.90613 3.91338 3.92478 3.92943 3.93217 3.93573 3.93715 3.94214 3.95134 3.95589 3.95786 3.98620 3.99384 4.01931 5.00860 5.01490 5.02325 5.02851 5.03856 5.04075 5.04597 5.05521 5.06185 5.07408 5.08122 5.09175 5.14390 5.15766 5.37583 5.39516 5.40162 5.40923 5.44402 5.45078 5.45241 5.46264 5.47106 5.49212 5.49734 5.50673 5.51851 5.56798 5.65297 5.65764 5.66579 5.67891 5.68285 5.68757 5.70010 5.70731 5.71599 5.74421 5.75462 5.76034 5.76641 5.79283 49.88251 49.90951 49.91208 49.91672 49.92135 49.92238 49.92937 49.93722 49.94326 49.95315 49.95765 49.96765 49.97121 49.99111 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 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 H H -0.764278 0.393186 0.381785 -0.719298 0.360067 -0.857817 0.415202 0.360001 0.456375 -0.775470 0.367039 -0.759762 0.382501 -0.773245 0.401141 0.376600 -0.758677 0.419956 0.338306 -0.858000 0.381852 0.447123 -0.716688 0.380753 0.362922 -0.752190 0.421894 0.320739 -0.772068 0.347570 0.414066 -0.726992 0.368565 0.372120 -0.761029 0.337735 0.422729 -0.800517 0.411112 0.399062 0.404087 0.351542 -0.00000 -2.4404 3.4578 -1.5582 4.5099 -82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157 10.7231 -10.0158 -0.7072 6.1115 4.4673 -4.4157 -37.3826 -20.4255 32.8507 -79.2821 38.9194 -21.2498 53.8510 48.4858 -57.6844 -11.6241 -2818.8220 -1568.0760 -1214.8725 20.1978 326.2373 76.9557 -59.4486 -189.8079 8.7256 -917.1653 -743.9557 -550.3465 -103.8367 65.2388 60.1049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7470501 RMSD=1.769e-09 Dipole=-1.428332,0.5648913,-0.8883015 Quadrupole=0.8356704,8.6399522,-9.4756226,-2.1722072,-2.6997875,2.7428176 PG=C01 [X(H28O14)] 0 1.8858985845 -3.2837559201 -0.2656068536 0 -1.0893219487 -3.2795045247 1.2473362758 0 2.6287034057 -1.6700862849 0.1325083317 0 -2.1635679995 2.1542133724 1.408756059 0 -2.0715408128 1.2172320225 1.140000361 0 -0.3664402578 -0.1790195252 -1.8852561119 0 -0.7525880446 -0.2045621141 -0.9774764351 0 -1.3195002718 2.3387609238 1.8676839997 0 -0.9227909417 0.4608808303 -2.3829141406 0 -1.8358062183 -3.1675677222 0.6124910499 0 -2.5585874431 -3.7199525967 0.9337464742 0 2.9347302238 -0.7911714505 0.43594755 0 2.6996802593 -0.1749991445 -0.2887937055 0 1.1491045459 3.3097136939 -0.1664879529 0 1.4974202388 2.530571582 -0.6492529044 0 0.238298865 3.4275157803 -0.505039395 0 -1.5613136983 3.4510344459 -0.9130321816 0 -1.870420529 3.0159600386 -0.0791759812 0 -1.9864934759 4.3173061526 -0.936701923 0 0.8741226492 -0.2857054259 2.1992585593 0 1.6432082757 -0.4060249552 1.5951180129 0 0.8028110498 0.6804856218 2.349865027 0 0.4511044964 -3.1576372451 2.1307901239 0 1.0366430263 -3.2707561228 1.3529325211 0 0.5103991032 -2.2084396762 2.333592138 0 -1.8427356763 1.8144008419 -3.1076627811 0 -1.8188687525 2.4314271059 -2.3419535567 0 -2.7722817924 1.5770691424 -3.2120408081 0 0.4793542107 2.4626624463 2.3329317108 0 0.8408728215 3.0530375883 3.0049653871 0 0.8027808177 2.8031641925 1.4614448256 0 -0.3649392682 -2.9868515047 -1.7905783318 0 -0.3899047651 -2.0244722741 -1.9670490645 0 -0.9806727872 -3.1115841023 -1.041790101 0 2.0284218695 1.0096079551 -1.4756276127 0 2.4887661806 1.1147847346 -2.3175184997 0 1.1646654143 0.573325406 -1.6898387811 0 -1.4016182209 -0.4075474678 0.6354732794 0 -1.7409046097 -1.3246287285 0.6470093568 0 1.1271166457 -3.2181230427 -0.89560949 0 -0.5917577567 -0.4259267734 1.1967922188 0 2.4265383663 -4.0252189354 -0.5635750986 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8859,-3.2838,-.2656;-1.0893,-3.2795,1.2473;2.6287,-1.6701,.1325;-2.1636,2.1542,1.4088;-2.0715,1.2172,1.14;-.3664,-.179,-1.8853;-.7526,-.2046,-.9775;-1.3195,2.3388,1.8677;-.9228,.4609,-2.3829;-1.8358,-3.1676,.6125;-2.5586,-3.72,.9337;2.9347,-.7912,.4359;2.6997,-.175,-.2888;1.1491,3.3097,-.1665;1.4974,2.5306,-.6493;.2383,3.4275,-.505;-1.5613,3.451,-.913;-1.8704,3.016,-.0792;-1.9865,4.3173,-.9367;.8741,-.2857,2.1993;1.6432,-.406,1.5951;.8028,.6805,2.3499;.4511,-3.1576,2.1308;1.0366,-3.2708,1.3529;.5104,-2.2084,2.3336;-1.8427,1.8144,-3.1077;-1.8189,2.4314,-2.342;-2.7723,1.5771,-3.212;.4794,2.4627,2.3329;.8409,3.053,3.005;.8028,2.8032,1.4614;-.3649,-2.9869,-1.7906;-.3899,-2.0245,-1.967;-.9807,-3.1116,-1.0418;2.0284,1.0096,-1.4756;2.4888,1.1148,-2.3175;1.1647,.5733,-1.6898;-1.4016,-.4075,.6355;-1.7409,-1.3246,.647;1.1271,-3.2181,-.8956;-.5918,-.4259,1.1968;2.4265,-4.0252,-.5636; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF3/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 14H2O CONF3 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1293.3529940096 42 42 42 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) -0.0452796519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.337806 0.000000 1.820490 4.201997 0.000000 6.983780 5.541241 6.262583 0.000000 6.155969 4.604011 5.607490 0.979098 0.000000 4.163614 4.466397 3.907114 4.418615 3.742868 0.000000 4.117014 3.810309 3.848761 3.639889 2.871383 0.986826 0.000000 6.814558 5.657095 5.888124 0.978327 1.533922 4.618669 3.858085 0.000000 5.137512 5.215068 4.845770 4.334013 3.781880 0.983190 1.564301 4.663839 0.000000 3.825656 0.986305 4.733358 5.390994 4.422703 4.162835 3.532812 5.671132 4.792879 0.000000 4.624086 1.565591 5.634884 5.906564 4.965435 5.028965 4.390032 6.254245 5.581705 0.964752 0.000000 2.793779 4.800328 0.978887 5.967771 5.439864 4.081721 3.992267 5.472186 4.939037 5.332583 6.245166 0.000000 3.213588 5.133633 1.554934 5.653149 5.171490 3.456849 3.520414 5.207994 4.232255 5.508032 6.458381 0.979881 0.000000 6.635249 7.101215 5.203558 3.845826 4.056840 4.174003 4.077287 3.342845 4.161868 7.174376 8.023322 4.513164 3.816080 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4.286272 5.767866 3.451759 2.484758 3.919930 7.668132 7.929337 8.088741 7.367081 8.083968 7.305074 3.221194 3.728951 3.559846 5.132233 5.431374 4.899735 5.401856 5.111388 1.565295 5.016364 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.531,-.0433,1.3829;3.1232,.3229,-1.9096;2.1725,-1.1315,1.9163;-2.3423,-.4642,-2.3723;-1.4515,-.0827,-2.2323;-.159,1.7776,.7473;-.0903,1.2529,-.0856;-2.2864,-1.3321,-1.9241;-.9606,2.3355,.6337;2.776,1.2141,-2.1505;3.2072,1.4662,-2.9759;1.4241,-1.7417,2.077;.6805,-1.1663,2.3529;-2.9983,-1.2239,1.3402;-2.2371,-.8418,1.8261;-3.3446,-.4867,.7975;-3.7908,.8054,-.4423;-3.3193,.3923,-1.2085;-4.7208,.8564,-.6959;.7515,-2.1836,-.5618;.9436,-2.078,.3989;-.1793,-2.4868,-.6151;3.4399,-1.2495,-1.1379;3.5639,-.9059,-.2283;2.5593,-1.6614,-1.1155;-2.5591,3.1113,.4179;-3.0486,2.3362,.0612;-2.5333,3.7488,-.3061;-1.9755,-2.7037,-.7036;-2.3828,-3.5778,-.7333;-2.3575,-2.2462,.0868;2.5761,2.3367,.4322;1.6142,2.2753,.6018;2.6726,2.0869,-.5078;-.766,-.1102,2.5868;-.8878,.3031,3.4506;-.5487,.6264,1.9603;.1923,.3364,-1.5499;1.0135,.7171,-1.92;3.2268,.861,1.1249;.4518,-.5503,-1.2068;4.32,.0769,1.925; 0.4019190 0.2493782 0.2325651 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= 798 RedAO= T EigKep= 7.74D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 875 869 869 875 875 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75806770051 -1070.78415383091 -0.026086130395 -1070.78425852500 -0.000104694092 -1070.78427700561 -0.000018480607 -1070.78428670542 -0.000009699816 -1070.78428678523 -0.000000079804 -1070.78428680563 -0.000000020405 -1070.78428680606 -0.000000000427 -1070.78428681 8 1.067000059874e+03 -5.118092401883e+03 1.686986502812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 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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0.23204 0.23700 0.24134 0.24437 0.24704 0.25430 0.25636 0.26098 0.26250 0.26627 0.26762 0.27137 0.27234 0.27491 0.27666 0.27995 0.28355 0.28696 0.28814 0.29252 0.29808 0.29918 0.30224 0.30417 0.30551 0.31770 0.32867 0.33748 0.34214 0.35959 0.37033 0.38603 0.39880 0.40864 0.42228 0.43155 0.45044 0.45261 0.45731 0.46375 0.46910 0.47201 0.49490 0.49992 0.50463 0.50580 0.51166 0.51351 0.51650 0.52136 0.52491 0.53506 0.53713 0.53969 0.54782 0.55325 0.55636 0.56458 0.56512 0.56765 0.57793 0.58291 0.59006 0.59411 0.60216 0.60526 0.60770 0.61284 0.62772 0.63105 0.63994 0.65119 0.65399 0.66125 0.67017 0.67666 0.67916 0.68581 0.69037 0.69415 0.69930 0.70930 0.71372 0.72719 0.72969 0.73822 0.74979 0.75452 0.76063 0.76843 0.77798 0.78263 0.78800 0.80081 0.80523 0.81681 0.82288 0.83117 0.83775 0.84441 0.84950 0.85183 0.86098 0.86320 0.86538 0.87266 0.87413 0.87989 0.88476 0.88927 0.89316 0.89946 0.90558 0.90875 0.91395 0.92214 0.92767 0.93139 0.93546 0.94230 0.94446 0.94775 0.95232 0.95336 0.95788 0.97016 0.97172 0.97691 0.97848 0.98871 0.99126 0.99561 0.99895 1.00478 1.01606 1.01883 1.02296 1.02953 1.03253 1.04048 1.04693 1.05146 1.05268 1.05550 1.06081 1.06261 1.06677 1.06887 1.07486 1.08315 1.08938 1.09188 1.09650 1.10377 1.10803 1.11143 1.11943 1.12739 1.12909 1.13024 1.13569 1.14210 1.14772 1.15249 1.16548 1.16669 1.17449 1.17699 1.18678 1.18931 1.20251 1.20965 1.21161 1.21971 1.22406 1.23387 1.23741 1.24812 1.25430 1.26004 1.26702 1.26811 1.27824 1.28766 1.29267 1.30135 1.30472 1.31723 1.32377 1.33569 1.33732 1.34286 1.34836 1.35959 1.36988 1.38055 1.38463 1.38954 1.39211 1.40810 1.41474 1.42068 1.42568 1.43199 1.44299 1.45643 1.46908 1.47507 1.48245 1.48611 1.49268 1.50729 1.51475 1.51909 1.52474 1.53332 1.53481 1.53840 1.55152 1.55854 1.56486 1.56823 1.57212 1.58033 1.58423 1.59656 1.60640 1.60898 1.61902 1.62506 1.63895 1.65131 1.66492 1.67925 1.69529 1.71580 1.72626 1.73524 1.75018 1.75543 1.76029 1.78855 1.78943 1.80493 1.82732 1.83515 1.85317 1.86784 1.87493 1.88276 1.92862 1.93806 1.94974 1.98842 2.02167 2.03307 2.06752 2.08398 2.09312 2.10930 2.13392 2.14429 2.16785 2.18534 2.19749 2.20226 2.21572 2.22789 2.23939 2.25260 2.25881 2.27559 2.28687 2.30791 2.31137 2.32073 2.33112 2.34064 2.35418 2.36197 2.38555 2.41038 2.71984 2.73079 2.73465 2.74052 2.74270 2.75545 2.76600 2.76634 2.77201 2.78940 2.79316 2.80662 2.81601 2.82920 2.85086 2.86760 2.87578 2.88271 2.90574 2.92484 2.93955 2.96530 2.97070 2.97902 3.00967 3.04742 3.07040 3.08854 3.10347 3.12747 3.13848 3.16373 3.16718 3.17604 3.18750 3.20366 3.20658 3.21732 3.22437 3.23539 3.24574 3.25155 3.26179 3.27522 3.28389 3.29927 3.30381 3.31091 3.32175 3.32684 3.33145 3.33717 3.34358 3.35085 3.36714 3.37752 3.38508 3.38811 3.38939 3.40208 3.40386 3.41167 3.42174 3.42576 3.43659 3.44466 3.45006 3.45107 3.46447 3.46636 3.47478 3.47897 3.48800 3.50060 3.50255 3.50863 3.51414 3.51826 3.52074 3.52328 3.53618 3.53934 3.55125 3.55682 3.56834 3.57108 3.57669 3.59333 3.59754 3.60194 3.61009 3.61620 3.62571 3.63836 3.65171 3.65993 3.67432 3.69570 3.78895 3.82082 3.82625 3.83219 3.84157 3.87847 3.91399 3.93283 3.95477 3.96158 3.98128 3.98483 3.99489 4.02710 4.03032 4.03300 4.04251 4.04568 4.06123 4.06814 4.10639 4.12155 4.12856 4.15036 4.15734 4.16301 4.17842 4.18298 4.18939 4.20393 4.21056 4.21935 4.22417 4.23200 4.23650 4.24636 4.26911 4.27661 4.28960 4.29325 4.30166 4.30802 4.33754 4.34074 4.35318 4.35985 4.36269 4.37285 4.37942 4.39362 4.40769 4.42021 4.42909 4.43301 4.44258 4.46342 4.64213 4.64517 4.64681 4.65007 4.65893 4.66325 4.72296 4.74106 4.75530 4.75846 4.77525 4.77934 4.79673 4.81614 4.84563 4.86390 4.87067 4.87317 4.88139 4.88655 4.89212 4.90583 4.91776 4.92196 4.92993 4.95246 4.95779 4.97061 5.03616 5.03749 5.03902 5.04249 5.04739 5.05710 5.05885 5.13118 5.15657 5.15865 5.16884 5.17330 5.18008 5.19671 5.20145 5.20488 5.21850 5.22355 5.23552 5.24907 5.25315 5.25848 5.26379 5.26580 5.27551 5.28214 5.28948 5.29423 5.30481 5.30839 5.31119 5.31802 5.32170 5.33664 5.34025 5.34817 5.35215 5.35725 5.36387 5.36901 5.37369 5.37604 5.38259 5.38472 5.39329 5.39408 5.40266 5.40902 5.41283 5.41909 5.42541 5.42989 5.43538 5.44031 5.46047 5.46193 5.47319 5.47364 5.48128 5.48190 5.49081 5.50218 5.51728 5.51791 5.53785 5.54813 5.55454 5.56565 5.57408 5.57778 5.58452 5.58748 5.58857 5.59331 5.59868 5.60167 5.60665 5.61087 5.61547 5.61923 5.62627 5.62681 5.63892 5.65742 5.66273 5.67822 5.68807 5.69564 5.70107 5.71532 5.72593 5.73220 5.74209 5.75106 5.76257 5.77649 5.78458 5.78724 5.80543 5.83376 5.85787 5.87446 5.88421 5.90144 5.91966 5.93991 5.94255 5.95748 5.96895 5.97531 6.00503 6.02830 6.93496 6.95128 6.95652 6.96187 6.96544 6.97109 6.98479 6.99358 6.99466 7.00063 7.00727 7.01579 7.02193 7.02319 7.03384 7.03754 7.04723 7.06339 7.07551 7.08478 7.08578 7.10078 7.11469 7.13119 7.14564 7.15154 7.16920 7.21115 14.36163 14.36880 14.37239 14.37663 14.38184 14.38514 14.38687 14.39189 14.39310 14.39582 14.39762 14.40129 14.40282 14.40743 14.40941 14.41306 14.41593 14.41990 14.42439 14.42967 14.43038 14.43828 14.44675 14.44823 14.45248 14.45961 14.46166 14.46619 14.47045 14.47530 14.48144 14.48867 14.49973 14.50268 14.50751 14.51088 14.51462 14.51570 14.52320 14.53904 14.54856 14.57872 14.66889 14.67088 14.67593 14.68156 14.68239 14.68734 14.69017 14.69423 14.70240 14.70637 14.71220 14.71528 14.72217 14.73629 15.05124 15.05311 15.05945 15.06049 15.06814 15.06961 15.07124 15.07722 15.08223 15.08243 15.08702 15.09054 15.09918 15.13376 50.00962 50.02828 50.03216 50.03568 50.04402 50.04860 50.05819 50.06115 50.07289 50.08457 50.09486 50.10841 50.11141 50.15237 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 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 H H -0.767010 0.430050 0.426103 -0.805708 0.399545 -0.981005 0.527750 0.381958 0.473127 -0.738204 0.324332 -0.871853 0.435159 -0.870238 0.449379 0.418910 -0.777701 0.483548 0.299240 -0.923735 0.449276 0.452806 -0.760642 0.417465 0.343316 -0.810896 0.498130 0.295283 -0.764096 0.310438 0.475844 -0.797313 0.405182 0.379157 -0.824765 0.301546 0.527177 -0.892307 0.404642 0.460691 0.503042 0.312377 -0.00000 -2.3535 3.3465 -1.4779 4.3500 -81.9428 -102.1870 -93.2750 6.0410 4.2265 -4.1939 10.5254 -9.7187 -0.8067 6.0410 4.2265 -4.1939 -35.1136 -19.8778 31.6743 -76.8311 37.1944 -20.7435 52.0593 47.1716 -55.3094 -11.4934 -2797.3588 -1552.9024 -1206.0444 20.3057 318.2988 77.5037 -54.6309 -185.5510 6.2865 -906.0622 -734.7088 -542.1630 -99.7207 62.0754 59.0441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7842868 RMSD=6.693e-09 Dipole=-1.3720105,0.5446342,-0.8659957 Quadrupole=0.6502599,8.5150129,-9.1652728,-2.046884,-2.6193096,2.6751124 PG=C01 [X(H28O14)] 0 1.8858985845 -3.2837559201 -0.2656068536 0 -1.0893219487 -3.2795045247 1.2473362758 0 2.6287034057 -1.6700862849 0.1325083317 0 -2.1635679995 2.1542133724 1.408756059 0 -2.0715408128 1.2172320225 1.140000361 0 -0.3664402578 -0.1790195252 -1.8852561119 0 -0.7525880446 -0.2045621141 -0.9774764351 0 -1.3195002718 2.3387609238 1.8676839997 0 -0.9227909417 0.4608808303 -2.3829141406 0 -1.8358062183 -3.1675677222 0.6124910499 0 -2.5585874431 -3.7199525967 0.9337464742 0 2.9347302238 -0.7911714505 0.43594755 0 2.6996802593 -0.1749991445 -0.2887937055 0 1.1491045459 3.3097136939 -0.1664879529 0 1.4974202388 2.530571582 -0.6492529044 0 0.238298865 3.4275157803 -0.505039395 0 -1.5613136983 3.4510344459 -0.9130321816 0 -1.870420529 3.0159600386 -0.0791759812 0 -1.9864934759 4.3173061526 -0.936701923 0 0.8741226492 -0.2857054259 2.1992585593 0 1.6432082757 -0.4060249552 1.5951180129 0 0.8028110498 0.6804856218 2.349865027 0 0.4511044964 -3.1576372451 2.1307901239 0 1.0366430263 -3.2707561228 1.3529325211 0 0.5103991032 -2.2084396762 2.333592138 0 -1.8427356763 1.8144008419 -3.1076627811 0 -1.8188687525 2.4314271059 -2.3419535567 0 -2.7722817924 1.5770691424 -3.2120408081 0 0.4793542107 2.4626624463 2.3329317108 0 0.8408728215 3.0530375883 3.0049653871 0 0.8027808177 2.8031641925 1.4614448256 0 -0.3649392682 -2.9868515047 -1.7905783318 0 -0.3899047651 -2.0244722741 -1.9670490645 0 -0.9806727872 -3.1115841023 -1.041790101 0 2.0284218695 1.0096079551 -1.4756276127 0 2.4887661806 1.1147847346 -2.3175184997 0 1.1646654143 0.573325406 -1.6898387811 0 -1.4016182209 -0.4075474678 0.6354732794 0 -1.7409046097 -1.3246287285 0.6470093568 0 1.1271166457 -3.2181230427 -0.89560949 0 -0.5917577567 -0.4259267734 1.1967922188 0 2.4265383663 -4.0252189354 -0.5635750986