Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OH3O CONF226 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.617,-1.0267,1.9258;-2.3867,.632,1.7429;1.4564,-.5986,1.7715;2.1981,.9329,1.5959;3.1418,.7607,1.3528;3.4077,-.4329,-1.6182;3.9089,-.6468,-2.4126;2.2225,1.4754,2.3909;2.8655,.3252,-1.8646;-2.9152,1.4248,1.5333;-3.4773,1.1378,.7921;.9939,-1.4672,1.727;1.4064,-2.0474,2.4056;2.1145,-3.1614,3.5447;2.0862,-4.0182,3.1063;-2.2031,-1.5276,.3685;-.5099,-1.4929,-2.0411;-.3406,-.4923,-2.2652;.3183,-1.8416,-1.5223;-2.4748,2.2251,-2.2302;-2.151,2.7014,-1.4303;-2.8286,2.9004,-2.8182;-2.5166,-1.7045,-.5482;-3.1333,-.9651,-.7397;-1.3411,-1.5631,-1.4204;1.0855,2.2811,-.5894;.2455,2.651,-.2591;1.458,1.7884,.1665;-1.4711,3.1572,.1038;-1.6787,4.0479,.4038;-1.961,2.5412,.7074;1.5162,-2.3003,-.7856;1.3508,-2.0387,.1522;2.2292,-1.7034,-1.0894;4.6643,.3559,.725;4.3505,.0667,-.1538;4.8998,-.4613,1.1761;-.0683,.9081,-2.6177;-.9307,1.3716,-2.6256;.4248,1.3356,-1.8753;-4.0887,.5061,-.8841;-5.0037,.505,-1.1815;-.6407,-1.193,1.9173;-3.608,1.1321,-1.4683;-1.9725,-1.5649,2.64;1.4826,-3.2471,4.2662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521572/Gau-3652660.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521572/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF226/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 14H2OH3O CONF226 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 10 10 11 12 12 12 13 14 14 16 17 17 17 18 19 20 20 20 20 21 23 23 24 26 26 26 27 29 29 32 32 35 35 38 38 41 41 2 16 43 45 10 4 12 5 8 28 35 7 9 34 36 11 31 41 13 33 43 14 15 46 23 18 19 25 38 32 21 22 39 44 29 24 25 41 27 28 40 29 30 31 33 34 36 37 39 40 42 44 1.8377 1.7378 0.9904 0.9624 0.9756 1.7107 0.9851 0.9897 0.9628 1.8229 1.6958 0.9634 0.9641 1.8117 1.8119 0.9735 1.6849 1.8927 0.9835 1.7129 1.6683 1.7435 0.963 0.9628 0.9848 1.0393 1.0376 1.0397 1.4696 1.4792 0.9856 0.9627 1.8081 1.7491 1.7389 0.9817 1.4706 1.7601 0.9754 0.9761 1.7275 1.8261 0.9624 0.9918 0.9876 0.9783 0.9769 0.9628 0.9791 0.9885 0.9622 0.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 16 16 43 3 3 3 5 5 8 7 7 7 9 9 34 2 2 11 10 3 3 3 13 13 33 13 13 15 18 18 19 21 21 21 22 22 39 16 16 24 27 27 28 21 21 21 27 27 30 19 19 33 5 5 36 18 18 39 11 11 11 24 24 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 11 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 16 43 45 43 45 45 5 8 28 8 28 28 9 34 36 34 36 36 11 31 31 41 13 33 43 33 43 43 15 46 46 19 25 25 22 39 44 39 44 44 24 25 25 28 40 40 27 30 31 30 31 31 33 34 34 36 37 37 39 40 40 24 42 44 42 44 44 91.7021 124.3058 115.0793 106.0451 112.2863 106.0615 106.4372 115.5175 108.9436 106.0577 106.0319 113.16 104.8565 115.0531 117.1885 105.0874 106.4 107.2134 103.6946 109.6949 98.5753 163.5726 106.9835 103.7605 108.0552 110.4908 115.421 111.3396 105.016 106.2549 104.045 107.5422 108.8973 108.4818 106.1133 97.1809 99.2801 120.7484 117.7961 110.7057 104.2528 106.2814 108.301 104.9464 97.4782 116.4917 96.8642 115.6755 100.4205 121.4142 114.4002 106.1731 104.7873 104.2638 104.7851 96.6209 104.4019 104.4081 106.8484 108.9282 103.9247 91.7783 125.5451 98.9724 122.7273 108.4213 106.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 1 4 4 12 1 17 17 20 23 17 26 4 10 12 6 6 20 26 1 20 1 4 4 12 1 17 17 20 23 17 26 4 10 12 6 6 20 26 1 20 2 3 5 13 16 18 19 21 24 25 27 28 31 33 34 36 39 40 43 44 2 3 5 13 16 18 19 21 24 25 27 28 31 33 34 36 39 40 43 44 10 12 35 14 23 38 32 29 41 23 29 26 29 32 32 35 38 38 12 41 10 12 35 14 23 38 32 29 41 23 29 26 29 32 32 35 38 38 12 41 9 2 9 35 6 2 1 6 2 3 1 1 3 16 3 1 1 1 17 3 9 2 9 35 6 2 1 6 2 3 1 1 3 16 3 1 1 1 17 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.9324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7134 171.9144 181.3586 177.2084 181.9099 180.1117 170.7225 170.9078 180.5236 177.2706 182.1185 182.9617 177.104 176.0269 167.6942 168.7557 180.6997 173.9691 167.6989 168.4921 171.4357 183.2264 183.4632 186.0179 179.4795 181.6301 190.2884 177.5492 181.5786 190.8456 178.5331 172.1355 175.8716 174.1389 182.8943 186.7531 170.5195 179.433 176.0376 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 16 16 43 43 45 45 2 2 2 16 16 16 45 45 45 2 2 43 43 45 45 5 5 5 8 8 8 28 28 28 3 3 5 5 8 8 3 3 8 8 28 28 7 7 9 9 36 36 7 7 9 9 34 34 2 31 2 2 2 11 11 11 10 10 10 3 3 33 33 43 43 3 3 13 13 43 43 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 39 39 39 44 44 44 21 21 22 22 44 44 21 21 21 22 22 22 39 39 39 16 16 16 25 25 25 28 28 28 40 40 40 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 11 11 29 29 29 29 29 29 41 41 41 14 14 14 14 14 14 32 32 32 32 32 32 23 23 23 23 32 32 32 32 38 38 38 38 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 29 29 29 29 29 29 38 38 38 38 11 31 11 31 11 31 3 13 33 3 13 33 3 13 33 24 25 24 25 24 25 13 33 43 13 33 43 13 33 43 27 40 27 40 27 40 36 37 36 37 36 37 19 33 19 33 19 33 5 37 5 37 5 37 41 41 21 27 30 21 27 30 24 42 44 15 46 15 46 15 46 19 34 19 34 19 34 16 24 16 24 33 34 33 34 39 40 39 40 27 30 31 27 30 31 27 30 31 18 40 18 40 18 40 11 24 42 11 24 42 11 24 42 11 42 44 11 42 44 21 30 31 21 30 31 18 39 18 39 15.0715 -87.1517 123.9827 21.7595 -98.8022 158.9746 13.9292 134.9594 -98.3788 114.5537 -124.4161 2.2457 -126.2692 -5.239 121.4228 -11.2134 101.3225 -137.0371 -24.5012 106.413 -141.0511 60.4519 -56.0999 -171.9846 -58.6989 -175.2506 68.8646 173.0585 56.5067 -59.3781 80.0402 -27.1992 -165.502 87.2586 -50.1576 -157.397 70.313 -35.5824 -164.6445 89.4601 -43.1695 -149.0649 -89.5035 162.3746 24.6714 -83.4505 136.6251 28.5032 170.2444 -85.2266 52.3663 156.8953 -57.6571 46.872 -61.027 51.7744 99.6613 -0.5502 -141.0538 -7.1827 -107.3942 112.1022 55.7288 -170.8812 -53.2351 -143.8514 106.6766 -31.4241 -140.8961 94.4203 -15.0517 -94.9416 13.3375 150.3647 -101.3561 20.1263 128.4055 -82.3205 29.5346 34.8153 146.6703 84.0855 -25.5074 -33.2543 -142.8472 -148.5545 -36.4234 -30.7604 81.3707 -115.1389 15.8014 129.4906 10.3228 141.2632 -105.0477 121.2801 -107.7796 5.9096 108.855 -2.9472 -138.9711 109.2268 7.8481 -103.9541 -5.6627 -98.0223 125.2445 -118.6405 148.9999 12.2667 93.8735 1.514 -135.2193 5.6036 -128.7175 104.5769 -104.7795 120.8994 -5.8062 -136.0587 99.5207 -33.1155 -17.8783 -142.2989 85.0648 -95.6293 16.4545 14.2645 126.3482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1442.9100710578 46 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= 516 RedAO= T EigKep= 1.48D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 44 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00133 0.00222 0.00237 0.00293 0.00333 0.00344 0.00444 0.00482 0.00526 0.00545 0.00577 0.00663 0.00669 0.00806 0.00851 0.01092 0.01157 0.01177 0.01228 0.01477 0.01531 0.01561 0.01611 0.01800 0.01919 0.02121 0.02160 0.02415 0.02500 0.02631 0.02750 0.02814 0.03078 0.03175 0.03261 0.03322 0.03411 0.03477 0.03661 0.03775 0.03870 0.03924 0.04106 0.04233 0.04275 0.04301 0.04523 0.04557 0.04636 0.04725 0.04918 0.05000 0.05064 0.05210 0.05278 0.05385 0.05430 0.05459 0.05595 0.05724 0.05802 0.05839 0.05945 0.06013 0.06156 0.06218 0.06277 0.06342 0.06410 0.06446 0.06590 0.06739 0.06807 0.06863 0.06992 0.07102 0.07185 0.07215 0.07276 0.07447 0.07639 0.07645 0.07766 0.08014 0.08140 0.08242 0.08680 0.08762 0.08862 0.09248 0.09741 0.10208 0.10418 0.10863 0.11469 0.11659 0.12814 0.14024 0.15351 0.15919 0.35476 0.35803 0.37878 0.39026 0.41656 0.43156 0.43981 0.45923 0.47220 0.47623 0.47722 0.48261 0.48559 0.49099 0.49858 0.50310 0.50611 0.50617 0.51116 0.51374 0.51499 0.54716 0.54799 0.54855 0.54894 0.54912 0.54953 0.54983 0.54996 0.55177 0.56072 -5.69050393e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.44392 3.34721 1.86969 1.82371 1.85014 3.31914 1.85871 1.86457 1.82383 3.43914 3.32981 1.82469 1.83934 3.44585 3.41154 1.84707 3.26992 3.51208 1.85559 3.30799 3.23697 3.37443 1.82573 1.82557 1.85979 1.94302 1.94833 1.95161 2.88566 2.87992 1.86122 1.82409 3.38313 3.37202 3.36388 1.85561 2.86120 3.37796 1.85442 1.85206 3.54081 3.39579 1.82403 1.87207 1.86543 1.85359 1.85349 1.82417 1.85710 1.84901 1.82307 1.85727 1.47817 2.12056 2.03165 1.91986 2.04008 1.85639 1.85148 2.10287 1.75211 1.85951 1.80774 2.06113 1.85043 2.07596 2.12009 1.83173 1.84723 1.71052 1.82215 1.97890 1.73506 2.92244 1.85860 1.79351 1.93392 1.96464 2.00229 1.89932 1.93773 1.95107 1.82809 1.84761 1.88140 1.90067 1.85834 1.68813 1.77984 2.09750 2.11418 1.84841 1.83485 1.86358 1.87922 1.83820 1.57302 2.31371 1.74938 2.07954 1.74582 2.07620 1.93123 1.85424 1.86709 1.80971 1.83518 1.65681 1.90385 1.83580 1.92362 1.81491 1.82157 1.46156 2.18983 1.75355 2.14723 1.99974 1.86485 3.16801 3.12503 2.93395 3.12809 3.06589 3.14176 3.18358 2.94586 3.04397 3.15002 3.07278 3.21598 3.19025 3.09328 3.07444 2.94423 3.00227 3.12488 3.04592 2.87102 3.00750 2.96934 3.22040 3.16451 3.20437 3.06214 3.22204 3.38072 3.09218 3.13512 3.23081 3.23127 2.99452 3.08034 3.04645 3.27052 3.24544 2.99224 3.10984 3.07956 0.23001 -1.60742 2.12991 0.29248 -1.79864 2.64711 0.37293 2.49958 -1.56741 2.00651 -2.15004 0.06616 -2.04823 0.07841 2.29461 -0.17776 1.78747 -2.29204 -0.32681 1.85761 -2.46034 1.11631 -0.93371 -2.91194 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1.85349 1.82417 1.85710 1.84901 1.82307 1.85727 1.47816 2.12047 2.03160 1.91993 2.04016 1.85641 1.85143 2.10285 1.75200 1.85952 1.80772 2.06131 1.85043 2.07593 2.12007 1.83178 1.84718 1.71059 1.82215 1.97896 1.73509 2.92237 1.85860 1.79360 1.93392 1.96452 2.00234 1.89930 1.93764 1.95096 1.82809 1.84760 1.88140 1.90066 1.85833 1.68815 1.77979 2.09745 2.11421 1.84846 1.83485 1.86359 1.87923 1.83819 1.57311 2.31381 1.74936 2.07963 1.74586 2.07616 1.93116 1.85424 1.86711 1.80974 1.83517 1.65684 1.90378 1.83580 1.92361 1.81491 1.82155 1.46154 2.18959 1.75367 2.14728 1.99982 1.86486 3.16802 3.12505 2.93394 3.12809 3.06586 3.14175 3.18359 2.94589 3.04399 3.15001 3.07271 3.21596 3.19025 3.09330 3.07435 2.94425 3.00225 3.12489 3.04589 2.87090 3.00747 2.96938 3.22045 3.16458 3.20437 3.06211 3.22205 3.38071 3.09217 3.13512 3.23088 3.23123 2.99451 3.08036 3.04647 3.27050 3.24545 2.99225 3.10982 3.07961 0.23005 -1.60741 2.13001 0.29254 -1.79868 2.64704 0.37295 2.49964 -1.56749 2.00650 -2.15000 0.06606 -2.04807 0.07862 2.29468 -0.17777 1.78747 -2.29194 -0.32671 1.85756 -2.46039 1.11619 -0.93374 -2.91200 -1.02020 -3.07013 1.23480 2.97138 0.92146 -1.05680 1.49088 -0.40815 -2.88921 1.49494 -0.85690 -2.75593 1.29661 -0.55898 -2.67657 1.75103 -0.49042 -2.34601 -1.20756 -3.13624 0.83898 -1.08970 2.73191 0.80323 2.73787 -1.64442 0.64717 2.54807 -1.21866 0.68224 -1.35520 0.69130 1.86808 0.07343 -2.26409 -0.03127 -1.82591 2.11974 1.24057 -2.83448 -0.74752 -2.36184 1.88673 -0.41558 -2.45019 1.76500 -0.26962 -1.84921 0.04665 2.43568 -1.95165 0.18925 2.08511 -1.55232 0.41059 0.44585 2.40876 1.61487 -0.30920 -0.39481 -2.31889 -2.47799 -0.53724 -0.45943 1.48132 -1.99149 0.33423 2.34059 0.17628 2.50200 -1.77483 2.02516 -1.93231 0.07405 1.88025 -0.00848 -2.44384 1.95062 0.07506 -1.81366 -0.13985 -1.60582 2.15907 -2.18236 2.63485 0.11656 1.58402 0.11804 -2.40026 0.10314 -2.13017 1.81176 -1.84789 2.20198 -0.13927 -2.60151 1.37874 -0.78767 -0.27128 -2.57421 1.54256 -1.81615 0.17851 0.08404 2.07870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000851 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.700836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 10 10 11 12 12 12 13 14 14 16 17 17 17 18 19 20 20 20 20 21 23 23 24 26 26 26 27 29 29 32 32 35 35 38 38 41 41 2 16 43 45 10 4 12 5 8 28 35 7 9 34 36 11 31 41 13 33 43 14 15 46 23 18 19 25 38 32 21 22 39 44 29 24 25 41 27 28 40 29 30 31 33 34 36 37 39 40 42 44 1.8224 1.7713 0.9894 0.9651 0.9791 1.7564 0.9836 0.9867 0.9651 1.8199 1.7621 0.9656 0.9733 1.8235 1.8053 0.9774 1.7304 1.8585 0.9819 1.7505 1.7129 1.7857 0.9661 0.966 0.9842 1.0282 1.031 1.0327 1.527 1.524 0.9849 0.9653 1.7903 1.7844 1.7801 0.9819 1.5141 1.7875 0.9813 0.9801 1.8737 1.797 0.9652 0.9907 0.9871 0.9809 0.9808 0.9653 0.9827 0.9785 0.9647 0.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 16 16 43 3 3 3 5 5 8 7 7 7 9 9 34 2 2 11 10 3 3 3 13 13 33 13 13 15 18 18 19 21 21 21 22 22 39 16 16 24 27 27 28 21 21 21 27 27 30 19 19 33 5 5 36 18 18 39 11 11 11 24 24 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 11 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 16 43 45 43 45 45 5 8 28 8 28 28 9 34 36 34 36 36 11 31 31 41 13 33 43 33 43 43 15 46 46 19 25 25 22 39 44 39 44 44 24 25 25 28 40 40 27 30 31 30 31 31 33 34 34 36 37 37 39 40 40 24 42 44 42 44 44 84.6931 121.4994 116.405 110.0001 116.888 106.363 106.0822 120.4858 100.3883 106.5419 103.5758 118.0942 106.0221 118.944 121.4725 104.9507 105.8382 98.0055 104.4013 113.3827 99.4119 167.4437 106.4899 102.7608 110.8055 112.5654 114.723 108.8227 111.0238 111.7879 104.7417 105.8605 107.7962 108.9002 106.475 96.7229 101.9772 120.1777 121.1334 105.9063 105.1293 106.7754 107.6714 105.321 90.1277 132.566 100.2321 119.1488 100.0279 118.9577 110.6512 106.2401 106.9766 103.6888 105.1483 94.9284 109.0824 105.1839 110.2151 103.9866 104.368 83.7413 125.4682 100.4711 123.0272 114.5765 106.8482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 A106 1 4 4 12 1 17 17 20 23 17 26 4 10 12 6 6 20 26 1 20 1 4 4 12 1 17 17 20 23 17 26 4 10 12 6 6 20 26 1 2 3 5 13 16 18 19 21 24 25 27 28 31 33 34 36 39 40 43 44 2 3 5 13 16 18 19 21 24 25 27 28 31 33 34 36 39 40 43 10 12 35 14 23 38 32 29 41 23 29 26 29 32 32 35 38 38 12 41 10 12 35 14 23 38 32 29 41 23 29 26 29 32 32 35 38 38 12 9 2 9 35 6 2 1 6 2 3 1 1 3 16 3 1 1 1 17 3 9 2 9 35 6 2 1 6 2 3 1 1 3 16 3 1 1 1 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0508 168.1028 179.2265 175.6628 180.0095 182.4057 168.7856 174.4066 180.4829 176.0575 184.2621 182.7879 177.2321 176.1524 168.692 172.0174 179.0426 174.5186 164.4975 172.317 170.1307 184.5152 181.3132 183.5968 175.4475 184.6093 193.7012 177.1689 179.6292 185.1119 185.1379 171.5734 176.4904 174.5486 187.3867 185.95 171.4426 178.1805 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 43 43 45 45 2 2 2 16 16 16 45 45 45 2 2 43 43 45 45 5 5 5 8 8 8 28 28 28 3 3 5 5 8 8 3 3 8 8 28 28 7 7 9 9 36 36 7 7 9 9 34 34 2 31 2 2 2 11 11 11 10 10 10 3 3 33 33 43 43 3 3 13 13 43 43 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 39 39 39 44 44 44 21 21 22 22 44 44 21 21 21 22 22 22 39 39 39 16 16 16 25 25 25 28 28 28 40 40 40 27 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 11 11 29 29 29 29 29 29 41 41 41 14 14 14 14 14 14 32 32 32 32 32 32 23 23 23 23 32 32 32 32 38 38 38 38 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 29 29 29 29 29 29 38 38 38 11 31 11 31 11 31 3 13 33 3 13 33 3 13 33 24 25 24 25 24 25 13 33 43 13 33 43 13 33 43 27 40 27 40 27 40 36 37 36 37 36 37 19 33 19 33 19 33 5 37 5 37 5 37 41 41 21 27 30 21 27 30 24 42 44 15 46 15 46 15 46 19 34 19 34 19 34 16 24 16 24 33 34 33 34 39 40 39 40 27 30 31 27 30 31 27 30 31 18 40 18 40 18 40 11 24 42 11 24 42 11 24 42 11 42 44 11 42 44 21 30 31 21 30 31 18 39 18 13.1788 -92.0983 122.0348 16.7577 -103.0547 151.6682 21.3676 143.2153 -89.8061 114.9643 -123.188 3.7906 -117.355 4.4927 131.4713 -10.1851 102.4142 -131.324 -18.7247 106.4334 -140.9673 63.9596 -53.4976 -166.8417 -58.4498 -175.907 70.7488 170.2584 52.8013 -60.5429 85.4086 -23.3891 -165.5473 85.6551 -49.1098 -157.9075 74.2932 -32.0247 -153.3484 100.3337 -28.1036 -134.4215 -69.1858 -179.6904 48.0708 -62.4338 156.5296 46.0251 156.8708 -94.2119 37.0799 145.9971 -69.8213 39.0959 -77.632 39.6198 107.0362 4.2097 -129.7267 -1.787 -104.6135 121.4501 71.0644 -162.4162 -42.8404 -135.3095 108.1081 -23.7993 -140.3816 101.1446 -15.4378 -105.9538 2.6685 139.5518 -111.8259 10.8389 119.4612 -88.938 23.5279 25.5498 138.0157 92.5269 -17.7144 -22.6201 -132.8613 -141.9774 -30.7798 -26.3215 84.8762 -114.1065 19.1479 134.1 10.1002 143.3545 -101.6933 116.0303 -110.7154 4.2368 107.73 -0.4867 -140.0211 111.7622 4.298 -103.9187 -8.0101 -92.004 123.7194 -125.0386 150.9675 6.6909 90.76 6.7662 -137.5105 5.9101 -122.0667 103.8003 -105.8747 126.1485 -7.9845 -149.0512 79.005 -45.1263 -15.5451 -147.4889 88.3798 -104.0549 10.2312 4.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0469879427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.617,-1.0267,1.9258;-2.3867,.632,1.7429;1.4564,-.5986,1.7715;2.1981,.9329,1.5959;3.1418,.7607,1.3528;3.4077,-.4329,-1.6182;3.9089,-.6468,-2.4126;2.2225,1.4754,2.3909;2.8655,.3252,-1.8646;-2.9152,1.4248,1.5333;-3.4773,1.1378,.7921;.9939,-1.4672,1.727;1.4064,-2.0475,2.4056;2.1145,-3.1614,3.5447;2.0862,-4.0182,3.1063;-2.2032,-1.5276,.3685;-.5098,-1.4929,-2.0411;-.3406,-.4923,-2.2651;.3183,-1.8416,-1.5223;-2.4749,2.2251,-2.2302;-2.151,2.7014,-1.4303;-2.8286,2.9004,-2.8182;-2.5166,-1.7045,-.5482;-3.1333,-.9651,-.7397;-1.3411,-1.5631,-1.4204;1.0855,2.2811,-.5894;.2455,2.651,-.2591;1.458,1.7884,.1665;-1.4711,3.1572,.1038;-1.6787,4.0479,.4038;-1.961,2.5412,.7074;1.5162,-2.3003,-.7856;1.3508,-2.0387,.1522;2.2292,-1.7034,-1.0893;4.6643,.3559,.725;4.3505,.0667,-.1538;4.8998,-.4613,1.1761;-.0683,.9081,-2.6177;-.9307,1.3716,-2.6256;.4248,1.3356,-1.8753;-4.0887,.5061,-.884;-5.0037,.505,-1.1815;-.6407,-1.193,1.9173;-3.608,1.1321,-1.4683;-1.9725,-1.5649,2.64;1.4826,-3.2471,4.2662; 0.000000 1.837704 0.000000 3.106837 4.035401 0.000000 4.301521 4.596980 1.710667 0.000000 5.115585 5.543766 2.205421 0.989651 0.000000 6.177307 6.782727 3.914702 3.695788 3.212821 0.000000 7.035746 7.651052 4.850176 4.635806 4.092430 0.963408 0.000000 4.606374 4.730373 2.296159 0.962784 1.559959 4.595524 5.515554 0.000000 6.023912 6.379189 4.007553 3.576305 3.258494 0.964051 1.527686 4.454842 0.000000 2.801651 0.975591 4.823018 5.137239 6.095973 7.304882 8.150490 5.209048 6.794965 0.000000 3.070983 1.532677 5.321190 5.735620 6.653476 7.461822 8.246884 5.929390 6.924555 0.973469 0.000000 2.655183 3.979344 0.985075 2.688442 3.117300 4.252821 5.129060 3.257243 4.428961 4.866417 5.258433 0.000000 3.226919 4.691100 1.582318 3.188209 3.464967 4.775194 5.607103 3.616233 5.098358 5.611933 6.049752 0.983542 0.000000 4.593671 6.156082 3.185164 4.535174 4.609006 5.980995 6.710657 4.779461 6.479296 7.097670 7.571514 2.725827 1.743515 0.000000 4.904764 6.594758 3.724542 5.177572 5.198805 6.076262 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0.3373183 0.2095662 0.1807079 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 519 520 520 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.59D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 2.69538785e-01 9.49771259e-01 -1.10654333e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001352329 0.001958242 -0.000839004 0.001307183 -0.003156290 0.000988799 0.000518502 0.000967141 -0.000046541 -0.001132509 0.000055332 -0.001302970 0.000199382 0.000342608 -0.000074412 0.000090892 -0.000907685 0.002322752 0.002022113 -0.001168251 -0.002350789 -0.000179396 0.001632743 0.002240831 -0.002440926 0.002939609 -0.000566037 -0.000249445 0.001713257 0.001941069 -0.001916475 -0.001308228 -0.002739490 0.000057007 -0.000818607 -0.000099706 0.000013669 0.000161711 -0.000132107 0.001395456 0.001695083 -0.000200200 0.000950261 -0.003228034 -0.001923396 0.000222035 0.000363859 0.001464279 -0.000050851 -0.000689688 -0.000592827 -0.000098763 -0.002483153 0.000380596 -0.002264447 0.000665593 -0.001290099 0.000521151 -0.001720391 -0.000504498 0.001110836 0.000765752 0.001309765 -0.001070579 0.001632622 -0.002020641 -0.001832198 -0.001660529 0.000369067 -0.001384224 0.001098891 -0.000123925 0.001947488 -0.000068135 -0.001756583 0.001711878 -0.000075784 -0.002126353 -0.003144669 0.001254002 0.000604037 0.001934676 -0.001067352 0.002414423 0.001892674 -0.000705131 -0.001273593 -0.000260888 0.002654529 0.000864523 -0.000479186 0.000196731 0.000541974 0.001381773 -0.002099371 0.000260877 -0.000326631 0.000108167 0.001568473 0.001871963 0.000815816 -0.000889069 0.001433091 0.001882933 0.000625490 -0.001424513 -0.000888199 -0.003206343 0.001830981 -0.002244069 0.002017508 0.001506691 0.001051824 -0.001709043 -0.001948709 0.001019859 -0.000202102 0.000850137 0.000634763 0.000336116 0.000437536 -0.001067191 0.002537206 -0.002676858 -0.000243075 -0.000773816 0.001216670 -0.000484828 -0.000055913 0.000845308 0.001580117 -0.001697256 -0.001128386 -0.001390515 0.002282893 -0.001907368 0.000283320 0.003426033 0.003426033 0.001476047 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.66955141313 -1147.66955195700 -0.000000543861 -1147.66955195925 -0.000000002251 -1147.66955196258 -0.000000003336 -1147.66955196284 -0.000000000253 -1147.66955196 5 1.143706875805e+03 -5.580374576151e+03 1.845871432032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT55778.600S Tue Nov 5 18:29:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.791324 0.396859 0.446820 -0.767609 0.435125 -0.630203 0.343335 0.340063 0.320870 -0.740499 0.363642 -0.931955 0.509709 -0.640367 0.323140 0.419393 -0.774590 0.513981 0.515537 -0.740005 0.414352 0.352141 -0.794174 0.407345 0.530509 -0.797110 0.401900 0.401366 -0.784378 0.339779 0.439706 -0.823242 0.433350 0.416486 -0.681408 0.383370 0.307991 -0.801826 0.407086 0.419370 -0.760192 0.361460 0.450672 0.404519 0.334856 0.324152 1.00000 -19.16624 -19.14203 -19.14052 -19.13587 -19.13332 -19.13329 -19.13210 -19.13028 -19.12863 -19.12799 -19.12495 -19.12455 -19.12293 -19.11735 -19.11730 -1.07143 -1.03541 -1.03367 -1.03064 -1.02619 -1.02487 -1.02083 -1.01833 -1.01672 -1.01279 -1.00946 -1.00548 -1.00062 -0.99978 -0.99528 -0.56958 -0.56364 -0.55729 -0.55473 -0.54511 -0.54304 -0.54198 -0.54160 -0.54035 -0.53788 -0.53710 -0.53479 -0.53377 -0.53173 -0.52444 -0.51983 -0.45431 -0.44092 -0.43964 -0.43477 -0.41882 -0.41656 -0.41251 -0.40878 -0.40620 -0.39906 -0.39473 -0.39222 -0.38352 -0.37907 -0.36976 -0.34067 -0.33708 -0.33603 -0.33507 -0.33214 -0.33105 -0.33037 -0.32991 -0.32863 -0.32757 -0.32703 -0.32279 -0.32075 -0.31918 -0.00515 0.01675 0.02643 0.04192 0.04596 0.05255 0.06384 0.07165 0.07389 0.08739 0.09235 0.10011 0.10448 0.10838 0.11238 0.11516 0.11957 0.12148 0.12952 0.13399 0.14043 0.14167 0.14761 0.15137 0.15620 0.15783 0.15925 0.16711 0.17242 0.17593 0.18162 0.18353 0.18439 0.19012 0.19375 0.19954 0.20081 0.20408 0.20929 0.21360 0.21581 0.22038 0.22290 0.22749 0.23387 0.23955 0.24362 0.24660 0.24826 0.25148 0.25326 0.25764 0.26038 0.26226 0.26410 0.26791 0.27293 0.27627 0.27921 0.28301 0.28641 0.28877 0.29151 0.29315 0.29994 0.30244 0.30587 0.31115 0.31246 0.31714 0.32212 0.32741 0.33151 0.33675 0.34178 0.35725 0.37435 0.38926 0.39706 0.40240 0.40544 0.42374 0.43473 0.45542 0.46039 0.46329 0.46952 0.47432 0.48351 0.48642 0.49010 0.50837 0.51917 0.52033 0.52802 0.53955 0.54208 0.55597 0.56475 0.56650 0.57529 0.58283 0.58552 0.59866 0.60751 0.60968 0.61771 0.62590 0.63351 0.63527 0.64242 0.65015 0.65698 0.66137 0.66883 0.67501 0.68657 0.68903 0.70077 0.71022 0.71513 0.73752 0.92413 0.94012 0.94710 0.95114 0.95651 0.96394 0.96856 0.97781 0.97920 0.98368 0.99554 1.00016 1.00783 1.01728 1.02136 1.02466 1.03891 1.04132 1.04696 1.05251 1.05362 1.05668 1.05896 1.06306 1.06664 1.07530 1.08095 1.08492 1.09362 1.09572 1.09988 1.10275 1.10871 1.11561 1.11809 1.12797 1.13338 1.13434 1.14462 1.15127 1.15323 1.17437 1.17752 1.18817 1.20039 1.22195 1.22908 1.24547 1.25510 1.26314 1.26845 1.28268 1.28485 1.28985 1.30024 1.30291 1.31282 1.31483 1.31783 1.33242 1.33907 1.34500 1.34776 1.35495 1.35705 1.36941 1.37276 1.37862 1.39382 1.40120 1.40508 1.40982 1.42210 1.42969 1.43455 1.44515 1.44876 1.46251 1.46485 1.48512 1.49571 1.49853 1.51501 1.51960 1.53484 1.54869 1.55430 1.56477 1.56926 1.57362 1.57879 1.59220 1.60382 1.61294 1.62084 1.63053 1.63368 1.64808 1.65536 1.66788 1.67772 1.68691 1.69453 1.69851 1.70310 1.70919 1.72099 1.73713 1.74532 1.75764 1.76588 1.77115 1.78434 1.78814 1.80645 1.81339 1.83753 1.84517 1.85899 1.87154 1.88691 1.96927 2.01694 2.03445 2.03713 2.04416 2.04829 2.05364 2.05603 2.09079 2.17535 2.19489 2.21282 2.23546 2.24184 2.25164 2.26932 2.29244 2.29791 2.31431 2.32270 2.32820 2.34004 2.34622 2.34973 2.37980 2.38345 2.38972 2.41235 2.43013 2.44825 2.48292 2.50773 2.54118 2.55265 2.56481 2.57645 2.58372 2.58850 2.59587 2.60626 2.62091 2.62467 2.67863 2.68364 2.69837 2.70885 2.72017 2.72065 2.74320 2.74815 2.76397 2.78353 2.78797 2.79121 2.82024 2.82883 2.84251 2.85407 2.86724 2.87937 2.89235 2.90688 2.93802 3.06913 3.07351 3.07899 3.08760 3.09104 3.09546 3.09923 3.10779 3.10916 3.11083 3.11663 3.12073 3.12900 3.13014 3.13944 3.14477 3.14554 3.15112 3.15879 3.15982 3.16668 3.16989 3.17591 3.18021 3.18362 3.19540 3.20353 3.21544 3.28204 3.28914 3.29423 3.30057 3.30864 3.31056 3.31346 3.31665 3.32314 3.33098 3.33598 3.33652 3.34226 3.34975 3.35341 3.37669 3.53265 3.66927 3.68177 3.68852 3.69240 3.70004 3.71173 3.71785 3.72199 3.72985 3.73044 3.73797 3.75147 3.76454 3.76902 3.86974 3.88872 3.89774 3.90553 3.90966 3.91268 3.92044 3.92566 3.93384 3.94347 3.94663 3.96245 3.96890 3.97267 3.97783 4.03464 4.96584 4.97120 4.99818 5.00204 5.01433 5.01569 5.02315 5.04071 5.05116 5.05413 5.05818 5.06668 5.08422 5.11426 5.17939 5.36256 5.37736 5.38367 5.38816 5.40915 5.42750 5.44498 5.46092 5.46394 5.47499 5.49893 5.52318 5.52968 5.54405 5.59109 5.64075 5.64495 5.65049 5.65576 5.66889 5.67612 5.67991 5.68224 5.72668 5.73650 5.75029 5.76257 5.76912 5.77848 5.80605 49.85759 49.87922 49.88269 49.90019 49.90795 49.91601 49.92268 49.92786 49.93007 49.93446 49.93949 49.94390 49.95610 49.96330 49.97504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.789521 0.408278 0.429071 -0.748940 0.415022 -0.674918 0.342239 0.345965 0.356539 -0.763650 0.366627 -0.899255 0.496956 -0.653666 0.326246 0.411848 -0.715695 0.487712 0.505250 -0.729342 0.391748 0.361915 -0.779527 0.402101 0.521785 -0.850129 0.464133 0.396073 -0.774021 0.340064 0.433014 -0.804373 0.418295 0.412541 -0.695903 0.386619 0.311220 -0.766041 0.426156 0.365076 -0.762483 0.368894 0.446698 0.400515 0.341329 0.327536 1.00000 -1.74134527e-01 9.03812252e-01 -1.51762025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4426 2.2973 -3.8574 4.5114 -30.5267 -64.9325 -98.3888 29.8116 7.7373 -2.7289 34.0893 -0.3165 -33.7728 29.8116 7.7373 -2.7289 -132.8350 119.1754 -89.9425 70.5077 52.4790 16.9319 20.8036 -38.0159 10.5378 -39.3966 -2579.6590 -1534.5533 -1266.4554 509.2107 162.4794 498.9605 -172.0514 -3.9632 61.4549 -619.7837 -866.6206 -581.0342 77.2895 140.5480 90.2717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.669552 5.359E-9 1.828E-5 -1.3322162,0.5674724,0.7647438,-19.0627829,11.504452,-25.8420812 C01 [X(H31O15)] -0.6254377 0.629847 1.5370397 -0.000014560 -0.000066330 -0.000025094 -0.000016261 0.000004345 -0.000010365 0.000006579 0.000004656 0.000007268 -0.000017187 0.000029211 -0.000026964 -0.000017533 0.000011525 0.000032968 -0.000021909 0.000000499 0.000016584 0.000017451 -0.000004644 0.000020781 0.000010032 -0.000030917 0.000024053 0.000013599 0.000014992 0.000007595 0.000011370 0.000013025 -0.000011507 -0.000020982 -0.000047733 0.000016486 -0.000042314 0.000000259 0.000006759 0.000014979 -0.000019649 -0.000007811 0.000026830 -0.000026805 0.000015646 -0.000011508 0.000007891 -0.000022476 -0.000001886 0.000013043 -0.000016026 -0.000015989 -0.000024967 0.000009236 0.000011848 0.000039588 -0.000000240 0.000012708 0.000023723 -0.000017705 0.000014164 -0.000004434 0.000001457 -0.000001441 -0.000005366 0.000002080 0.000009322 0.000001178 0.000002439 -0.000006873 0.000010906 0.000000479 0.000005493 -0.000000510 -0.000000161 0.000023367 -0.000013251 -0.000022995 -0.000043199 -0.000018286 0.000028625 0.000012398 0.000009530 0.000006829 0.000003514 0.000003606 -0.000004961 -0.000032008 0.000014615 0.000012551 0.000004151 -0.000013636 0.000013866 0.000004079 -0.000000909 -0.000001191 -0.000004247 0.000017281 -0.000012103 0.000015903 -0.000006923 0.000003818 0.000002853 -0.000011936 -0.000005641 -0.000000867 -0.000014058 -0.000008781 0.000010248 0.000017239 -0.000007953 0.000003484 0.000018286 0.000013768 0.000006778 -0.000004732 -0.000004766 -0.000005881 0.000019079 -0.000002469 0.000010666 0.000008408 0.000011790 0.000053054 -0.000020726 -0.000060660 -0.000003436 0.000030665 0.000033123 -0.000006845 0.000015804 -0.000003040 -0.000025946 0.000000459 0.000001196 0.000017359 0.000003918 0.000004071 -0.000011353 0.000002080 -0.000020558 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.653,-1.1097,1.986;-2.3674,.5309,1.6403;1.4885,-.61,1.9416;2.3231,.9301,1.8126;3.2389,.7203,1.5112;3.0814,.0519,-1.5984;3.3825,.1084,-2.5141;2.4122,1.5047,2.5828;2.4729,.8005,-1.469;-2.8313,1.3501,1.3715;-3.3849,1.0783,.6132;1.0185,-1.4689,1.8476;1.4155,-2.0776,2.508;2.1628,-3.2032,3.6756;2.3258,-4.065,3.2705;-2.3135,-1.549,.4023;-.5966,-1.6463,-2.0393;-.4675,-.672,-2.3411;.245,-1.8863,-1.4941;-2.429,2.3141,-2.3621;-2.0601,2.7737,-1.573;-2.7001,3.0049,-2.9794;-2.6342,-1.7159,-.513;-3.1944,-.9402,-.7338;-1.4192,-1.6772,-1.4157;1.1946,1.9498,-.5333;.3549,2.4107,-.3199;1.5285,1.6102,.3232;-1.2767,3.0955,-.0073;-1.3473,3.9762,.3815;-1.803,2.4921,.5761;1.5522,-2.1356,-.7515;1.3863,-1.9327,.2002;2.1398,-1.4169,-1.0681;4.695,.2382,.6439;4.2434,.1173,-.2183;4.949,-.6503,.9231;-.1667,.7719,-2.7368;-.9892,1.3092,-2.7117;.3696,1.114,-1.9934;-4.0869,.5792,-1.0337;-5.021,.6017,-1.274;-.6745,-1.2556,1.9969;-3.6254,1.2146,-1.6246;-2.0064,-1.579,2.7517;1.5763,-3.3887,4.4205; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OH3O CONF226 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.653,-1.1097,1.986;-2.3674,.5309,1.6403;1.4885,-.61,1.9416;2.3231,.9301,1.8126;3.2389,.7203,1.5112;3.0814,.0519,-1.5984;3.3825,.1084,-2.5141;2.4122,1.5047,2.5828;2.4729,.8005,-1.469;-2.8313,1.3501,1.3715;-3.3849,1.0783,.6132;1.0185,-1.4689,1.8476;1.4155,-2.0776,2.508;2.1628,-3.2032,3.6756;2.3258,-4.065,3.2705;-2.3135,-1.549,.4023;-.5966,-1.6463,-2.0393;-.4675,-.672,-2.3411;.245,-1.8863,-1.4941;-2.429,2.3141,-2.3621;-2.0601,2.7737,-1.573;-2.7001,3.0049,-2.9794;-2.6342,-1.7159,-.513;-3.1944,-.9402,-.7338;-1.4192,-1.6772,-1.4157;1.1946,1.9498,-.5333;.3549,2.4107,-.3199;1.5285,1.6102,.3232;-1.2767,3.0955,-.0073;-1.3473,3.9762,.3815;-1.803,2.4921,.5761;1.5522,-2.1356,-.7515;1.3863,-1.9327,.2002;2.1398,-1.4169,-1.0681;4.695,.2382,.6439;4.2434,.1173,-.2183;4.949,-.6503,.9231;-.1667,.7719,-2.7368;-.9892,1.3092,-2.7117;.3696,1.114,-1.9933;-4.0869,.5792,-1.0337;-5.021,.6017,-1.274;-.6745,-1.2556,1.9969;-3.6254,1.2146,-1.6246;-2.0064,-1.579,2.7517;1.5763,-3.3887,4.4205; Optimization 14H2OH3O CONF226 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF226/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 10 10 11 12 12 12 13 14 14 16 17 17 17 18 19 20 20 20 20 21 23 23 24 26 26 26 27 29 29 32 32 35 35 38 38 41 41 2 16 43 45 10 4 12 5 8 28 35 7 9 34 36 11 31 41 13 33 43 14 15 46 23 18 19 25 38 32 21 22 39 44 29 24 25 41 27 28 40 29 30 31 33 34 36 37 39 40 42 44 1.8224 1.7713 0.9894 0.9651 0.9791 1.7564 0.9836 0.9867 0.9651 1.8199 1.7621 0.9656 0.9733 1.8235 1.8053 0.9774 1.7304 1.8585 0.9819 1.7505 1.7129 1.7857 0.9661 0.966 0.9842 1.0282 1.031 1.0327 1.527 1.524 0.9849 0.9653 1.7903 1.7844 1.7801 0.9819 1.5141 1.7875 0.9813 0.9801 1.8737 1.797 0.9652 0.9907 0.9871 0.9809 0.9808 0.9653 0.9827 0.9785 0.9647 0.9828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 16 16 43 3 3 3 5 5 8 7 7 7 9 9 34 2 2 11 10 3 3 3 13 13 33 13 13 15 18 18 19 21 21 21 22 22 39 16 16 24 27 27 28 21 21 21 27 27 30 19 19 33 5 5 36 18 18 39 11 11 11 24 24 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 11 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 16 43 45 43 45 45 5 8 28 8 28 28 9 34 36 34 36 36 11 31 31 41 13 33 43 33 43 43 15 46 46 19 25 25 22 39 44 39 44 44 24 25 25 28 40 40 27 30 31 30 31 31 33 34 34 36 37 37 39 40 40 24 42 44 42 44 44 84.6931 121.4994 116.405 110.0001 116.888 106.363 106.0822 120.4858 100.3883 106.5419 103.5758 118.0942 106.0221 118.944 121.4725 104.9507 105.8382 98.0055 104.4013 113.3827 99.4119 167.4437 106.4899 102.7608 110.8055 112.5654 114.723 108.8227 111.0238 111.7879 104.7417 105.8605 107.7962 108.9002 106.475 96.7229 101.9772 120.1777 121.1334 105.9063 105.1293 106.7754 107.6714 105.321 90.1277 132.566 100.2321 119.1488 100.0279 118.9577 110.6512 106.2401 106.9766 103.6888 105.1483 94.9284 109.0824 105.1839 110.2151 103.9866 104.368 83.7413 125.4682 100.4711 123.0272 114.5765 106.8482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A102 A103 A104 A105 A106 A107 1 4 4 12 1 17 17 20 23 17 26 4 10 12 6 6 20 26 1 20 1 4 4 12 1 17 17 20 23 17 26 4 10 12 6 6 20 26 1 20 2 3 5 13 16 18 19 21 24 25 27 28 31 33 34 36 39 40 43 44 2 3 5 13 16 18 19 21 24 25 27 28 31 33 34 36 39 40 43 44 10 12 35 14 23 38 32 29 41 23 29 26 29 32 32 35 38 38 12 41 10 12 35 14 23 38 32 29 41 23 29 26 29 32 32 35 38 38 12 41 9 2 9 35 6 2 1 6 2 3 1 1 3 16 3 1 1 1 17 3 9 2 9 35 6 2 1 6 2 3 1 1 3 16 3 1 1 1 17 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0508 168.1028 179.2265 175.6628 180.0095 182.4057 168.7856 174.4066 180.4829 176.0575 184.2621 182.7879 177.2321 176.1524 168.692 172.0174 179.0426 174.5186 164.4975 172.317 170.1307 184.5152 181.3132 183.5968 175.4475 184.6093 193.7012 177.1689 179.6292 185.1119 185.1379 171.5734 176.4904 174.5486 187.3867 185.95 171.4426 178.1805 176.4457 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 16 16 43 43 45 45 2 2 2 16 16 16 45 45 45 2 2 43 43 45 45 5 5 5 8 8 8 28 28 28 3 3 5 5 8 8 3 3 8 8 28 28 7 7 9 9 36 36 7 7 9 9 34 34 2 31 2 2 2 11 11 11 10 10 10 3 3 33 33 43 43 3 3 13 13 43 43 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 39 39 39 44 44 44 21 21 22 22 44 44 21 21 21 22 22 22 39 39 39 16 16 16 25 25 25 28 28 28 40 40 40 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 11 11 29 29 29 29 29 29 41 41 41 14 14 14 14 14 14 32 32 32 32 32 32 23 23 23 23 32 32 32 32 38 38 38 38 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 29 29 29 29 29 29 38 38 38 38 11 31 11 31 11 31 3 13 33 3 13 33 3 13 33 24 25 24 25 24 25 13 33 43 13 33 43 13 33 43 27 40 27 40 27 40 36 37 36 37 36 37 19 33 19 33 19 33 5 37 5 37 5 37 41 41 21 27 30 21 27 30 24 42 44 15 46 15 46 15 46 19 34 19 34 19 34 16 24 16 24 33 34 33 34 39 40 39 40 27 30 31 27 30 31 27 30 31 18 40 18 40 18 40 11 24 42 11 24 42 11 24 42 11 42 44 11 42 44 21 30 31 21 30 31 18 39 18 39 13.1788 -92.0983 122.0348 16.7577 -103.0547 151.6682 21.3676 143.2153 -89.8061 114.9643 -123.188 3.7906 -117.355 4.4927 131.4713 -10.1851 102.4142 -131.324 -18.7247 106.4334 -140.9673 63.9596 -53.4976 -166.8417 -58.4498 -175.907 70.7488 170.2584 52.8013 -60.5429 85.4086 -23.3891 -165.5473 85.6551 -49.1098 -157.9075 74.2932 -32.0247 -153.3484 100.3337 -28.1036 -134.4215 -69.1858 -179.6904 48.0708 -62.4338 156.5296 46.0251 156.8708 -94.2119 37.0799 145.9971 -69.8213 39.0959 -77.632 39.6198 107.0362 4.2097 -129.7267 -1.787 -104.6135 121.4501 71.0644 -162.4162 -42.8404 -135.3095 108.1081 -23.7993 -140.3816 101.1446 -15.4378 -105.9538 2.6685 139.5518 -111.8259 10.8389 119.4612 -88.938 23.5279 25.5498 138.0157 92.5269 -17.7144 -22.6201 -132.8613 -141.9774 -30.7798 -26.3215 84.8762 -114.1065 19.1479 134.1 10.1002 143.3545 -101.6933 116.0303 -110.7154 4.2368 107.73 -0.4867 -140.0211 111.7622 4.298 -103.9187 -8.0101 -92.004 123.7194 -125.0386 150.9675 6.6909 90.76 6.7662 -137.5105 5.9101 -122.0667 103.8003 -105.8747 126.1485 -7.9845 -149.0512 79.005 -45.1263 -15.5451 -147.4889 88.3798 -104.0549 10.2312 4.8121 119.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00021 0.00029 0.00054 0.00066 0.00080 0.00090 0.00107 0.00115 0.00129 0.00149 0.00155 0.00173 0.00196 0.00229 0.00260 0.00275 0.00284 0.00317 0.00323 0.00343 0.00359 0.00370 0.00396 0.00399 0.00461 0.00471 0.00518 0.00521 0.00558 0.00571 0.00609 0.00646 0.00674 0.00703 0.00738 0.00746 0.00774 0.00796 0.00825 0.00895 0.00899 0.00920 0.00961 0.00973 0.01010 0.01034 0.01042 0.01057 0.01131 0.01135 0.01183 0.01192 0.01197 0.01242 0.01270 0.01305 0.01310 0.01343 0.01361 0.01374 0.01404 0.01426 0.01460 0.01466 0.01491 0.01571 0.01588 0.01631 0.01638 0.01701 0.01733 0.01772 0.01887 0.01934 0.01974 0.02031 0.02186 0.02293 0.02495 0.02619 0.02736 0.03263 0.03417 0.03564 0.03751 0.03826 0.03963 0.04173 0.04558 0.04828 0.05049 0.05119 0.05170 0.05380 0.05624 0.05775 0.06038 0.06689 0.07643 0.09415 0.27349 0.29391 0.30442 0.33645 0.36315 0.37415 0.38740 0.41261 0.42607 0.42990 0.43279 0.44105 0.44356 0.44885 0.45430 0.45997 0.46181 0.46253 0.46798 0.46878 0.47089 0.48244 0.52242 0.52566 0.52603 0.52636 0.52657 0.52708 0.52712 0.52720 0.52839 Angle between quadratic step and forces= 69.39 degrees. 1 2 3 0.01992663 0.00048443 0.00000047 0.00044695 0.00004824 0.00004823 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.44392 3.34721 1.86969 1.82371 1.85014 3.31914 1.85871 1.86457 1.82383 3.43914 3.32981 1.82469 1.83934 3.44585 3.41154 1.84707 3.26992 3.51208 1.85559 3.30799 3.23697 3.37443 1.82573 1.82557 1.85979 1.94302 1.94833 1.95161 2.88566 2.87992 1.86122 1.82409 3.38313 3.37202 3.36388 1.85561 2.86120 3.37796 1.85442 1.85206 3.54081 3.39579 1.82403 1.87207 1.86543 1.85359 1.85349 1.82417 1.85710 1.84901 1.82307 1.85727 1.47817 2.12056 2.03165 1.91986 2.04008 1.85639 1.85148 2.10287 1.75211 1.85951 1.80774 2.06113 1.85043 2.07596 2.12009 1.83173 1.84723 1.71052 1.82215 1.97890 1.73506 2.92244 1.85860 1.79351 1.93392 1.96464 2.00229 1.89932 1.93773 1.95107 1.82809 1.84761 1.88140 1.90067 1.85834 1.68813 1.77984 2.09750 2.11418 1.84841 1.83485 1.86358 1.87922 1.83820 1.57302 2.31371 1.74938 2.07954 1.74582 2.07620 1.93123 1.85424 1.86709 1.80971 1.83518 1.65681 1.90385 1.83580 1.92362 1.81491 1.82157 1.46156 2.18983 1.75355 2.14723 1.99974 1.86485 3.16801 3.12503 2.93395 3.12809 3.06589 3.14176 3.18358 2.94586 3.04397 3.15002 3.07278 3.21598 3.19025 3.09328 3.07444 2.94423 3.00227 3.12488 3.04592 2.87102 3.00750 2.96934 3.22040 3.16451 3.20437 3.06214 3.22204 3.38072 3.09218 3.13512 3.23081 3.23127 2.99452 3.08034 3.04645 3.27052 3.24544 2.99224 3.10984 3.07956 0.23001 -1.60742 2.12991 0.29248 -1.79864 2.64711 0.37293 2.49958 -1.56741 2.00651 -2.15004 0.06616 -2.04823 0.07841 2.29461 -0.17776 1.78747 -2.29204 -0.32681 1.85761 -2.46034 1.11631 -0.93371 -2.91194 -1.02014 -3.07016 1.23480 2.97157 0.92156 -1.05667 1.49066 -0.40822 -2.88934 1.49496 -0.85713 -2.75601 1.29666 -0.55894 -2.67643 1.75115 -0.49050 -2.34610 -1.20752 -3.13619 0.83899 -1.08968 2.73196 0.80329 2.73791 -1.64431 0.64717 2.54813 -1.21861 0.68235 -1.35493 0.69150 1.86813 0.07347 -2.26416 -0.03119 -1.82585 2.11970 1.24031 -2.83470 -0.74771 -2.36160 1.88684 -0.41538 -2.45012 1.76531 -0.26944 -1.84924 0.04657 2.43564 -1.95173 0.18918 2.08499 -1.55226 0.41064 0.44593 2.40883 1.61490 -0.30917 -0.39479 -2.31887 -2.47797 -0.53721 -0.45940 1.48137 -1.99153 0.33419 2.34049 0.17628 2.50201 -1.77488 2.02511 -1.93235 0.07395 1.88024 -0.00849 -2.44383 1.95062 0.07501 -1.81372 -0.13980 -1.60577 2.15931 -2.18234 2.63488 0.11678 1.58406 0.11809 -2.40001 0.10315 -2.13047 1.81166 -1.84786 2.20171 -0.13936 -2.60143 1.37890 -0.78760 -0.27131 -2.57417 1.54252 -1.81610 0.17857 0.08399 2.07866 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 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 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 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 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.18796 2.08763 -1.55049 0.41139 0.44548 2.40737 1.61160 -0.31231 -0.39666 -2.32057 -2.48042 -0.53956 -0.46320 1.47766 -1.99299 0.33991 2.34778 0.17558 2.50848 -1.76683 2.01848 -1.93181 0.07607 1.88406 -0.00420 -2.43901 1.95591 0.07781 -1.81045 -0.14310 -1.60575 2.13256 -2.18931 2.63123 0.08635 1.58117 0.11852 -2.42636 0.10275 -2.10829 1.80880 -1.84696 2.22519 -0.14091 -2.60644 1.36557 -0.79448 -0.26959 -2.58077 1.54237 -1.82405 0.17287 0.08252 2.07944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.158754 0.019822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.021639e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1443.1572155439 46 46 46 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) -0.0474031211 PCM SMD-Coulomb. 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6.819625 6.544461 3.549984 3.541294 2.738812 0.980826 0.000000 6.702848 7.445787 3.607522 3.191285 2.269105 3.215405 3.852727 3.719476 3.736024 8.045859 8.516913 4.119939 4.127329 4.675114 4.904267 7.336445 6.365651 6.324089 5.431277 8.603252 8.190344 9.332687 7.791264 8.315336 6.861410 4.793481 5.658667 4.143621 7.325095 7.832075 7.455518 4.068021 3.854904 3.527678 0.965307 1.545899 0.000000 5.296637 4.905127 5.151395 5.188541 5.444830 3.516359 3.617610 5.957031 2.928434 4.930713 4.655376 5.238612 6.175039 7.895985 8.105298 4.455226 2.553298 1.527027 2.963089 2.763455 2.991024 3.385711 4.150055 4.013752 3.051619 2.845317 2.966316 3.597233 3.752534 4.624383 4.075756 3.917908 4.284032 3.590993 5.945645 5.120611 6.448898 0.000000 5.325423 4.630910 5.610299 5.619947 6.004668 4.403410 4.537941 6.295982 3.713367 4.479634 4.104549 5.704058 6.670705 8.431723 8.698154 4.429447 3.056426 2.081988 3.635525 1.790277 2.141962 2.423677 4.085557 3.719557 3.283821 3.150296 2.956416 3.954723 3.253813 4.099844 3.587634 4.708300 4.963088 4.463558 6.687104 5.917576 7.232809 0.982734 0.000000 4.987106 4.586376 4.439385 4.281952 4.546394 2.939060 3.218730 5.026564 2.190242 4.650094 4.570695 4.673955 5.616282 7.347837 7.639183 4.475458 2.924941 2.002857 3.044133 3.067320 2.972283 3.737744 4.384389 4.302152 3.365207 1.873716 2.117071 2.637370 3.252887 4.096305 3.636128 3.674379 3.889481 3.224143 5.141172 4.376162 5.708731 0.978456 1.549311 0.000000 4.230216 3.179549 6.430562 7.022297 7.756540 7.209856 7.629295 7.494948 6.577979 2.820578 1.858512 6.209864 7.062521 8.691536 9.012105 3.120286 4.259912 4.046660 5.005597 2.742860 3.035605 3.404892 2.765700 1.787539 3.514833 5.479348 4.857374 5.868297 3.909277 4.587759 3.386303 6.264975 6.147229 6.538934 8.947256 8.382896 9.326803 4.278521 3.597875 4.589951 0.000000 4.989961 3.942091 7.360837 7.973092 8.717614 8.127481 8.508812 8.422746 7.499035 3.514759 2.542734 7.106876 7.931643 9.517479 9.818666 3.842627 5.021402 4.847198 5.828255 3.291569 3.684284 3.751034 3.412782 2.450676 4.264516 6.403052 5.751804 6.816416 4.673649 5.255810 4.165590 7.139517 7.046250 7.442684 9.910157 9.336920 10.285705 5.072701 4.338520 5.462424 0.964728 0.000000 0.989400 2.486853 2.257978 3.714365 4.410720 5.361164 6.218403 4.182130 5.113269 3.439798 3.835017 1.712933 2.303314 3.829056 4.303155 2.305446 4.055755 4.381980 3.664701 5.900991 5.558680 6.856973 3.217459 3.729056 3.518197 4.491069 4.457457 3.983286 4.828172 5.516604 4.163770 3.645024 2.816616 4.164208 5.735295 5.565760 5.757050 5.174555 5.370996 4.756780 4.918864 5.748038 0.000000 4.725325 3.565051 6.496038 6.875972 7.562755 6.806856 7.150205 7.364668 6.114281 3.102449 2.254759 6.389298 7.302558 9.006184 9.340906 3.669675 4.186949 3.747660 4.961051 1.784395 2.209877 2.428355 3.287237 2.371205 3.643261 4.996310 4.356090 5.523805 3.416051 4.103659 3.129870 6.228451 6.192910 6.361707 8.679183 8.068416 9.137207 3.659936 2.853102 4.013198 0.982826 1.564056 5.284325 0.000000 0.965065 2.411836 3.716112 5.091319 5.859886 6.889732 7.721135 5.390866 6.598467 3.341372 3.678888 3.159040 3.466638 4.568799 5.021735 2.369573 4.994531 5.397019 4.815567 6.440938 6.136101 7.371481 3.327369 3.737380 4.209655 5.787026 5.561317 5.344455 5.476775 6.075472 4.620391 5.024513 4.259740 5.639882 7.256285 7.124482 7.251500 6.247750 6.262967 5.950875 4.828594 5.481731 1.564691 5.438450 0.000000 4.642138 6.216557 3.724750 5.100062 5.302053 7.094331 7.973713 5.293522 7.282771 7.154005 7.685239 3.258269 2.324317 0.966050 1.530248 5.887387 7.034602 7.568172 6.245949 9.724648 9.333860 10.673555 6.698249 7.437843 6.779602 7.292848 7.589249 6.463626 8.354070 8.893948 7.796340 5.321645 4.468394 5.859231 6.094505 6.397159 5.577270 8.460234 8.917410 7.928941 8.807087 9.585158 3.935799 9.208193 4.346954 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2712,2.7569,-.5599;-1.5989,1.9506,-1.513;2.2123,.7949,-.8811;2.324,-.6275,-1.9055;3.0654,-1.1681,-1.5428;1.9875,-2.6104,1.0838;1.8758,-3.3658,1.6747;2.4873,-.5373,-2.8525;1.25,-2.6537,.4501;-2.3899,1.5445,-1.9229;-3.0532,1.5259,-1.2052;2.083,1.4881,-.1955;2.8906,2.0466,-.2081;4.3747,3.0395,-.1944;4.668,3.212,.7098;-1.2797,2.3836,.8476;-.7093,.0383,2.6062;-1.0626,-.7892,2.1085;.3016,.0765,2.4072;-3.8118,-1.5364,-.0475;-3.3615,-1.5129,-.9231;-4.5249,-2.1824,-.1236;-1.8416,2.0847,1.5982;-2.6809,1.7843,1.1864;-1.1626,.8707,2.1961;.1044,-2.0858,-1.0318;-.6954,-1.7872,-1.5156;.8365,-1.5318,-1.3747;-2.2131,-1.1456,-2.2326;-2.4404,-1.3875,-3.139;-2.224,-.1556,-2.1991;1.7882,-.0012,2.0804;1.936,.553,1.277;1.9117,-.9267,1.7797;4.1499,-2.1795,-.5911;3.48,-2.4044,.0892;4.7906,-1.6167,-.1387;-1.4732,-2.0406,1.3357;-2.3573,-1.9121,.9263;-.8554,-2.0635,.5773;-4.0997,1.1705,.2889;-4.9958,1.4967,.4352;.6196,2.3386,-.4585;-4.1582,.1908,.2372;-.1135,3.6901,-.7486;4.2242,3.9145,-.5752; 0.3373183 0.2095662 0.1807079 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= 516 RedAO= T EigKep= 1.59D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66955196282 -1147.66955196 1 1.143706914825e+03 -5.580374576012e+03 1.845871392873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. 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= 133386 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.44D+01 9.92D-01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.08D+00 1.18D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.11D-02 1.30D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.77D-05 4.73D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 9.97D-08 2.24D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 1.17D-10 7.06D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 9.37D-14 2.80D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 9.92D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 773 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.287 0.937 164.555 0.122 -1.485 158.039 158.514 2.014 152.491 0.282 -1.748 147.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20090.300S Tue Nov 5 19:51:29 2024 -19.16624 -19.14203 -19.14052 -19.13587 -19.13332 -19.13329 -19.13210 -19.13029 -19.12863 -19.12799 -19.12495 -19.12455 -19.12293 -19.11735 -19.11730 -1.07143 -1.03541 -1.03367 -1.03064 -1.02619 -1.02487 -1.02083 -1.01833 -1.01672 -1.01279 -1.00946 -1.00548 -1.00062 -0.99978 -0.99528 -0.56958 -0.56364 -0.55729 -0.55473 -0.54511 -0.54304 -0.54198 -0.54160 -0.54035 -0.53788 -0.53710 -0.53479 -0.53377 -0.53173 -0.52444 -0.51983 -0.45431 -0.44092 -0.43964 -0.43477 -0.41882 -0.41656 -0.41251 -0.40878 -0.40620 -0.39906 -0.39473 -0.39222 -0.38352 -0.37907 -0.36976 -0.34067 -0.33708 -0.33603 -0.33507 -0.33214 -0.33105 -0.33037 -0.32991 -0.32863 -0.32757 -0.32703 -0.32279 -0.32075 -0.31918 -0.00515 0.01675 0.02643 0.04192 0.04596 0.05255 0.06384 0.07165 0.07389 0.08739 0.09235 0.10011 0.10448 0.10838 0.11238 0.11516 0.11957 0.12148 0.12952 0.13399 0.14043 0.14167 0.14761 0.15137 0.15620 0.15783 0.15925 0.16711 0.17242 0.17593 0.18162 0.18353 0.18439 0.19012 0.19375 0.19954 0.20081 0.20408 0.20929 0.21360 0.21581 0.22038 0.22290 0.22749 0.23387 0.23955 0.24362 0.24660 0.24826 0.25148 0.25326 0.25764 0.26038 0.26226 0.26410 0.26791 0.27293 0.27627 0.27921 0.28301 0.28641 0.28877 0.29151 0.29315 0.29994 0.30244 0.30587 0.31115 0.31246 0.31714 0.32212 0.32741 0.33151 0.33675 0.34178 0.35725 0.37435 0.38926 0.39706 0.40240 0.40544 0.42374 0.43473 0.45542 0.46039 0.46329 0.46952 0.47432 0.48351 0.48642 0.49010 0.50837 0.51917 0.52033 0.52802 0.53955 0.54208 0.55597 0.56475 0.56650 0.57529 0.58283 0.58552 0.59865 0.60751 0.60968 0.61771 0.62590 0.63351 0.63527 0.64242 0.65015 0.65698 0.66137 0.66883 0.67501 0.68657 0.68903 0.70077 0.71022 0.71513 0.73752 0.92413 0.94012 0.94710 0.95114 0.95651 0.96394 0.96856 0.97781 0.97920 0.98368 0.99554 1.00016 1.00783 1.01728 1.02136 1.02466 1.03891 1.04132 1.04696 1.05251 1.05362 1.05668 1.05896 1.06306 1.06664 1.07530 1.08095 1.08492 1.09362 1.09572 1.09988 1.10275 1.10871 1.11561 1.11808 1.12797 1.13338 1.13434 1.14462 1.15127 1.15323 1.17437 1.17752 1.18817 1.20039 1.22195 1.22908 1.24547 1.25510 1.26314 1.26845 1.28268 1.28485 1.28985 1.30024 1.30291 1.31282 1.31483 1.31783 1.33242 1.33907 1.34500 1.34776 1.35495 1.35705 1.36941 1.37276 1.37862 1.39382 1.40120 1.40508 1.40982 1.42210 1.42969 1.43455 1.44515 1.44876 1.46251 1.46485 1.48512 1.49571 1.49853 1.51501 1.51960 1.53484 1.54869 1.55430 1.56477 1.56926 1.57362 1.57879 1.59220 1.60382 1.61294 1.62084 1.63053 1.63368 1.64808 1.65536 1.66788 1.67772 1.68691 1.69453 1.69851 1.70310 1.70919 1.72099 1.73713 1.74532 1.75764 1.76588 1.77115 1.78434 1.78814 1.80645 1.81339 1.83753 1.84517 1.85899 1.87154 1.88691 1.96927 2.01694 2.03445 2.03713 2.04416 2.04829 2.05364 2.05603 2.09079 2.17535 2.19489 2.21282 2.23546 2.24184 2.25164 2.26932 2.29244 2.29791 2.31431 2.32270 2.32820 2.34004 2.34622 2.34973 2.37980 2.38345 2.38972 2.41235 2.43013 2.44825 2.48292 2.50773 2.54118 2.55265 2.56481 2.57645 2.58372 2.58850 2.59587 2.60626 2.62091 2.62467 2.67863 2.68364 2.69837 2.70885 2.72017 2.72065 2.74320 2.74815 2.76397 2.78353 2.78797 2.79121 2.82024 2.82883 2.84251 2.85407 2.86724 2.87937 2.89235 2.90688 2.93802 3.06913 3.07351 3.07899 3.08760 3.09104 3.09546 3.09923 3.10779 3.10916 3.11083 3.11663 3.12073 3.12900 3.13014 3.13944 3.14477 3.14554 3.15112 3.15879 3.15982 3.16668 3.16989 3.17591 3.18021 3.18362 3.19540 3.20353 3.21544 3.28204 3.28914 3.29423 3.30057 3.30864 3.31056 3.31346 3.31665 3.32314 3.33098 3.33598 3.33652 3.34226 3.34975 3.35341 3.37669 3.53265 3.66927 3.68177 3.68852 3.69240 3.70004 3.71173 3.71785 3.72199 3.72985 3.73044 3.73797 3.75147 3.76454 3.76902 3.86974 3.88872 3.89774 3.90553 3.90966 3.91268 3.92044 3.92566 3.93384 3.94347 3.94663 3.96245 3.96890 3.97267 3.97783 4.03464 4.96584 4.97120 4.99818 5.00204 5.01433 5.01569 5.02315 5.04070 5.05116 5.05413 5.05818 5.06668 5.08422 5.11426 5.17939 5.36256 5.37736 5.38367 5.38816 5.40915 5.42750 5.44497 5.46092 5.46394 5.47499 5.49893 5.52318 5.52968 5.54405 5.59109 5.64075 5.64495 5.65049 5.65576 5.66889 5.67612 5.67991 5.68224 5.72668 5.73650 5.75029 5.76257 5.76912 5.77848 5.80605 49.85759 49.87922 49.88269 49.90019 49.90795 49.91601 49.92267 49.92786 49.93007 49.93446 49.93949 49.94390 49.95610 49.96330 49.97504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.789522 0.408278 0.429071 -0.748941 0.415022 -0.674918 0.342239 0.345965 0.356539 -0.763651 0.366628 -0.899254 0.496956 -0.653666 0.326246 0.411848 -0.715693 0.487712 0.505250 -0.729343 0.391748 0.361915 -0.779528 0.402102 0.521784 -0.850129 0.464133 0.396073 -0.774022 0.340064 0.433015 -0.804374 0.418295 0.412541 -0.695904 0.386620 0.311221 -0.766041 0.426156 0.365076 -0.762483 0.368894 0.446699 0.400515 0.341330 0.327536 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.001494 0.012047 0.023860 0.011255 0.026772 0.000115 0.799053 0.024320 0.034422 0.010077 -0.000943 0.026463 0.001937 0.025190 0.006926 1.00000 -1.74134562e-01 9.03812894e-01 -1.51761940e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF226/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 14H2OH3O CONF226 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1443.1572155439 46 46 46 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) -0.0474031211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.822443 0.000000 3.181345 4.032424 0.000000 4.472150 4.710581 1.756411 0.000000 5.244523 5.610964 2.240242 0.986688 0.000000 6.050783 6.356741 3.937876 3.602907 3.184486 0.000000 6.862317 7.106283 4.894530 4.529620 4.074024 0.965586 0.000000 4.870034 4.967989 2.395089 0.965129 1.564381 4.476748 5.373062 0.000000 5.710422 5.759252 3.819757 3.287549 3.078090 0.973337 1.548725 4.113034 0.000000 2.795774 0.979052 4.777830 5.190232 6.104358 6.742791 7.433081 5.383791 6.041907 0.000000 3.109817 1.545936 5.325861 5.834491 6.693934 6.910652 7.517844 6.137362 6.223022 0.977428 0.000000 2.699149 3.937849 0.983587 2.730973 3.136194 4.294566 5.205855 3.365317 4.273782 4.795256 5.234672 0.000000 3.259666 4.676278 1.574777 3.217642 3.485142 4.916520 5.819700 3.719121 5.021716 5.574592 6.049260 0.981934 0.000000 4.668840 6.213565 3.191546 4.536552 4.608261 6.265291 7.125029 4.839511 6.526244 7.140183 7.647600 2.767396 1.785671 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0.3373183 0.2095662 0.1807079 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= 516 RedAO= T EigKep= 1.59D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66955196278 -1147.66955196 1 1.143706855912e+03 -5.580374558858e+03 1.845871434632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT259.200S Tue Nov 5 19:52:34 2024 -19.16624 -19.14203 -19.14052 -19.13587 -19.13332 -19.13329 -19.13209 -19.13028 -19.12863 -19.12799 -19.12495 -19.12455 -19.12293 -19.11735 -19.11730 -1.07143 -1.03541 -1.03367 -1.03064 -1.02619 -1.02487 -1.02083 -1.01833 -1.01672 -1.01279 -1.00946 -1.00548 -1.00062 -0.99978 -0.99528 -0.56958 -0.56364 -0.55729 -0.55473 -0.54511 -0.54304 -0.54198 -0.54160 -0.54035 -0.53788 -0.53710 -0.53479 -0.53377 -0.53173 -0.52444 -0.51983 -0.45431 -0.44092 -0.43964 -0.43477 -0.41882 -0.41656 -0.41251 -0.40878 -0.40620 -0.39906 -0.39473 -0.39222 -0.38352 -0.37907 -0.36976 -0.34067 -0.33708 -0.33603 -0.33507 -0.33214 -0.33105 -0.33037 -0.32991 -0.32863 -0.32757 -0.32703 -0.32279 -0.32075 -0.31918 -0.00515 0.01675 0.02643 0.04192 0.04596 0.05255 0.06384 0.07165 0.07389 0.08739 0.09235 0.10011 0.10448 0.10838 0.11238 0.11516 0.11957 0.12148 0.12952 0.13399 0.14043 0.14167 0.14761 0.15137 0.15620 0.15783 0.15925 0.16711 0.17242 0.17593 0.18162 0.18353 0.18439 0.19012 0.19375 0.19954 0.20081 0.20408 0.20929 0.21360 0.21581 0.22038 0.22290 0.22749 0.23387 0.23955 0.24362 0.24660 0.24826 0.25148 0.25326 0.25764 0.26038 0.26226 0.26410 0.26791 0.27293 0.27627 0.27921 0.28301 0.28641 0.28877 0.29151 0.29315 0.29994 0.30244 0.30587 0.31115 0.31246 0.31714 0.32212 0.32741 0.33151 0.33675 0.34178 0.35725 0.37435 0.38926 0.39706 0.40240 0.40545 0.42374 0.43473 0.45542 0.46039 0.46329 0.46952 0.47432 0.48351 0.48642 0.49010 0.50837 0.51917 0.52033 0.52802 0.53955 0.54208 0.55597 0.56475 0.56650 0.57529 0.58283 0.58552 0.59866 0.60751 0.60968 0.61771 0.62590 0.63351 0.63527 0.64242 0.65015 0.65698 0.66137 0.66883 0.67501 0.68657 0.68903 0.70077 0.71022 0.71513 0.73752 0.92413 0.94012 0.94710 0.95114 0.95651 0.96394 0.96856 0.97781 0.97920 0.98368 0.99554 1.00016 1.00783 1.01728 1.02136 1.02466 1.03891 1.04132 1.04696 1.05251 1.05362 1.05668 1.05896 1.06306 1.06664 1.07530 1.08095 1.08492 1.09362 1.09572 1.09988 1.10275 1.10871 1.11561 1.11809 1.12797 1.13338 1.13434 1.14462 1.15127 1.15323 1.17437 1.17752 1.18817 1.20039 1.22195 1.22908 1.24547 1.25510 1.26314 1.26845 1.28268 1.28485 1.28985 1.30024 1.30291 1.31282 1.31483 1.31783 1.33242 1.33907 1.34500 1.34776 1.35495 1.35705 1.36941 1.37276 1.37862 1.39382 1.40120 1.40508 1.40982 1.42210 1.42969 1.43455 1.44515 1.44876 1.46251 1.46485 1.48512 1.49571 1.49853 1.51501 1.51960 1.53484 1.54869 1.55430 1.56477 1.56926 1.57362 1.57879 1.59220 1.60382 1.61294 1.62084 1.63053 1.63368 1.64808 1.65536 1.66788 1.67772 1.68691 1.69453 1.69851 1.70310 1.70919 1.72099 1.73713 1.74532 1.75764 1.76588 1.77115 1.78434 1.78814 1.80645 1.81339 1.83753 1.84517 1.85899 1.87154 1.88691 1.96927 2.01694 2.03445 2.03713 2.04416 2.04829 2.05364 2.05603 2.09079 2.17535 2.19489 2.21282 2.23546 2.24184 2.25164 2.26932 2.29244 2.29791 2.31431 2.32270 2.32820 2.34004 2.34622 2.34973 2.37980 2.38345 2.38972 2.41235 2.43013 2.44825 2.48292 2.50773 2.54118 2.55265 2.56481 2.57645 2.58372 2.58850 2.59587 2.60626 2.62091 2.62467 2.67863 2.68364 2.69837 2.70885 2.72017 2.72065 2.74320 2.74815 2.76397 2.78353 2.78797 2.79121 2.82024 2.82883 2.84251 2.85407 2.86724 2.87937 2.89235 2.90688 2.93802 3.06913 3.07351 3.07899 3.08760 3.09104 3.09546 3.09923 3.10779 3.10916 3.11083 3.11663 3.12073 3.12900 3.13014 3.13944 3.14477 3.14554 3.15112 3.15879 3.15982 3.16668 3.16989 3.17591 3.18021 3.18362 3.19540 3.20353 3.21544 3.28204 3.28914 3.29423 3.30057 3.30864 3.31056 3.31346 3.31665 3.32314 3.33098 3.33598 3.33652 3.34226 3.34975 3.35341 3.37669 3.53265 3.66927 3.68177 3.68852 3.69240 3.70004 3.71173 3.71785 3.72199 3.72985 3.73044 3.73797 3.75147 3.76454 3.76902 3.86974 3.88872 3.89774 3.90553 3.90966 3.91268 3.92044 3.92566 3.93384 3.94347 3.94663 3.96245 3.96890 3.97267 3.97783 4.03464 4.96584 4.97120 4.99818 5.00204 5.01433 5.01569 5.02315 5.04071 5.05116 5.05413 5.05818 5.06668 5.08422 5.11426 5.17939 5.36256 5.37736 5.38368 5.38816 5.40915 5.42750 5.44498 5.46092 5.46394 5.47499 5.49893 5.52318 5.52968 5.54405 5.59109 5.64075 5.64495 5.65049 5.65576 5.66889 5.67612 5.67991 5.68224 5.72668 5.73650 5.75029 5.76257 5.76912 5.77848 5.80605 49.85759 49.87922 49.88269 49.90019 49.90795 49.91601 49.92268 49.92786 49.93007 49.93446 49.93949 49.94390 49.95610 49.96330 49.97504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.789521 0.408278 0.429071 -0.748940 0.415022 -0.674918 0.342239 0.345965 0.356539 -0.763650 0.366627 -0.899255 0.496956 -0.653666 0.326246 0.411847 -0.715696 0.487712 0.505251 -0.729342 0.391748 0.361915 -0.779526 0.402101 0.521785 -0.850129 0.464133 0.396073 -0.774020 0.340063 0.433014 -0.804373 0.418295 0.412541 -0.695903 0.386619 0.311220 -0.766041 0.426156 0.365076 -0.762483 0.368894 0.446698 0.400515 0.341329 0.327535 1.00000 -0.4426 2.2973 -3.8574 4.5114 -30.5267 -64.9325 -98.3888 29.8116 7.7373 -2.7289 34.0893 -0.3165 -33.7728 29.8116 7.7373 -2.7289 -132.8349 119.1754 -89.9425 70.5077 52.4790 16.9319 20.8036 -38.0159 10.5379 -39.3966 -2579.6595 -1534.5537 -1266.4557 509.2108 162.4793 498.9606 -172.0514 -3.9633 61.4549 -619.7838 -866.6207 -581.0342 77.2895 140.5480 90.2717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF226water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.669552 RMSD=7.946e-09 Dipole=-0.6254374,0.629847,1.5370395 Quadrupole=-1.3322153,0.5674739,0.7647415,-19.0627798,11.5044542,-25.8420843 PG=C01 [X(H31O15)] 0 -1.6530288364 -1.1096635904 1.9860174913 0 -2.3673863505 0.5309160492 1.6403426367 0 1.4885181003 -0.6099998309 1.9416049079 0 2.3230913192 0.9300716677 1.8125855115 0 3.2388945902 0.7202666733 1.5111891267 0 3.0814090115 0.0518803791 -1.5983781518 0 3.3825396818 0.1084093833 -2.5140644844 0 2.4121829506 1.5047358073 2.5828441782 0 2.472901985 0.8004540367 -1.4689890092 0 -2.8312767071 1.3500965539 1.371472178 0 -3.384863141 1.0782619519 0.6131755137 0 1.0185250561 -1.4689059612 1.847636567 0 1.415535596 -2.077575524 2.5080136627 0 2.1628063005 -3.2031970891 3.6755685699 0 2.3258375271 -4.0650112896 3.2704650958 0 -2.3135053932 -1.5489633999 0.4022951039 0 -0.5965770857 -1.6463419237 -2.0392621451 0 -0.4674613006 -0.6719695476 -2.341138217 0 0.2449657104 -1.8862914411 -1.4940867946 0 -2.429021564 2.3141018937 -2.3621335559 0 -2.0600619164 2.7737110063 -1.5730277026 0 -2.7000831123 3.0049123289 -2.9794273507 0 -2.6342138045 -1.7159226353 -0.5130398417 0 -3.1943893726 -0.9402427678 -0.7338112028 0 -1.4192137789 -1.6772082861 -1.4156553698 0 1.1945837186 1.9498091078 -0.5333180821 0 0.3549415088 2.4107275346 -0.3199237695 0 1.5284838668 1.6101651064 0.3232341421 0 -1.2767471502 3.0955294713 -0.007278256 0 -1.3473241368 3.9761673962 0.3815333315 0 -1.8029825834 2.4921117483 0.5761260896 0 1.5522179055 -2.1356164421 -0.7514746681 0 1.3862954053 -1.9327006846 0.20023282 0 2.1397968858 -1.4168755375 -1.0681441172 0 4.6950273281 0.23819243 0.6439293124 0 4.24342242 0.1172782754 -0.218307468 0 4.9490391445 -0.6502716245 0.9230842455 0 -0.1667201192 0.7719245041 -2.736786042 0 -0.9891724145 1.3092401052 -2.7116762595 0 0.3696009558 1.11403297 -1.9933503035 0 -4.086927621 0.5792146868 -1.0336768085 0 -5.0209633324 0.6017040873 -1.2740355967 0 -0.6745046847 -1.2555550556 1.9968696543 0 -3.6253516874 1.2146187884 -1.6245715804 0 -2.0063904739 -1.5789521025 2.7516898226 0 1.5763355544 -3.388712631 4.4204764943 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.653,-1.1097,1.986;-2.3674,.5309,1.6403;1.4885,-.61,1.9416;2.3231,.9301,1.8126;3.2389,.7203,1.5112;3.0814,.0519,-1.5984;3.3825,.1084,-2.5141;2.4122,1.5047,2.5828;2.4729,.8005,-1.469;-2.8313,1.3501,1.3715;-3.3849,1.0783,.6132;1.0185,-1.4689,1.8476;1.4155,-2.0776,2.508;2.1628,-3.2032,3.6756;2.3258,-4.065,3.2705;-2.3135,-1.549,.4023;-.5966,-1.6463,-2.0393;-.4675,-.672,-2.3411;.245,-1.8863,-1.4941;-2.429,2.3141,-2.3621;-2.0601,2.7737,-1.573;-2.7001,3.0049,-2.9794;-2.6342,-1.7159,-.513;-3.1944,-.9402,-.7338;-1.4192,-1.6772,-1.4157;1.1946,1.9498,-.5333;.3549,2.4107,-.3199;1.5285,1.6102,.3232;-1.2767,3.0955,-.0073;-1.3473,3.9762,.3815;-1.803,2.4921,.5761;1.5522,-2.1356,-.7515;1.3863,-1.9327,.2002;2.1398,-1.4169,-1.0681;4.695,.2382,.6439;4.2434,.1173,-.2183;4.949,-.6503,.9231;-.1667,.7719,-2.7368;-.9892,1.3092,-2.7117;.3696,1.114,-1.9933;-4.0869,.5792,-1.0337;-5.021,.6017,-1.274;-.6745,-1.2556,1.9969;-3.6254,1.2146,-1.6246;-2.0064,-1.579,2.7517;1.5763,-3.3887,4.4205; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF226/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 14H2OH3O CONF226 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1443.1572155439 46 46 46 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) -0.0474031211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.822443 0.000000 3.181345 4.032424 0.000000 4.472150 4.710581 1.756411 0.000000 5.244523 5.610964 2.240242 0.986688 0.000000 6.050783 6.356741 3.937876 3.602907 3.184486 0.000000 6.862317 7.106283 4.894530 4.529620 4.074024 0.965586 0.000000 4.870034 4.967989 2.395089 0.965129 1.564381 4.476748 5.373062 0.000000 5.710422 5.759252 3.819757 3.287549 3.078090 0.973337 1.548725 4.113034 0.000000 2.795774 0.979052 4.777830 5.190232 6.104358 6.742791 7.433081 5.383791 6.041907 0.000000 3.109817 1.545936 5.325861 5.834491 6.693934 6.910652 7.517844 6.137362 6.223022 0.977428 0.000000 2.699149 3.937849 0.983587 2.730973 3.136194 4.294566 5.205855 3.365317 4.273782 4.795256 5.234672 0.000000 3.259666 4.676278 1.574777 3.217642 3.485142 4.916520 5.819700 3.719121 5.021716 5.574592 6.049260 0.981934 0.000000 4.668840 6.213565 3.191546 4.536552 4.608261 6.265291 7.125029 4.839511 6.526244 7.140183 7.647600 2.767396 1.785671 0.000000 5.120084 6.768028 3.795270 5.203487 5.179538 6.420695 7.210745 5.612696 6.793880 7.715270 8.131823 3.236243 2.315142 0.966132 0.000000 1.771268 2.421067 4.207910 5.443580 6.099852 5.972478 6.610368 6.034236 5.650767 3.100313 2.845099 3.632884 4.315000 5.786897 6.006696 0.000000 4.196068 4.627711 4.611825 5.477144 5.737367 4.075036 4.374695 6.351834 3.966576 5.060201 4.715234 4.212840 4.991220 6.534316 6.525617 2.986390 0.000000 4.507929 4.572618 4.708671 5.254250 5.524113 3.697314 3.932099 6.105407 3.402119 4.843537 4.505831 4.515429 5.388477 7.037484 7.127787 3.421027 1.028203 0.000000 4.039389 4.742565 3.870313 4.815038 4.978899 3.436975 3.855328 5.728635 3.490406 5.305554 5.138559 3.455390 4.174162 5.669011 5.637180 3.202472 1.031012 1.643054 0.000000 5.588448 4.382165 6.513037 6.475060 7.047568 6.005482 6.217910 6.967434 5.207465 3.876974 3.360565 6.627133 7.601696 9.379729 9.748227 4.751703 4.375753 3.572784 5.054406 0.000000 5.283283 3.930690 6.032791 5.837244 6.465908 5.817536 6.132805 6.235587 4.944930 3.360287 3.067431 6.259268 7.229776 9.005765 9.458523 4.759375 4.679319 3.872865 5.199520 0.984916 0.000000 6.533123 5.251059 7.404629 7.245732 7.788241 6.637269 6.753117 7.702250 5.822442 4.656818 4.133727 7.559341 8.537096 10.318783 10.691345 5.685356 5.190647 4.348732 5.899443 0.965269 1.562383 0.000000 2.752374 3.123546 4.923948 6.081504 6.672775 6.080414 6.598000 6.739678 5.773095 3.604260 3.104723 4.356181 5.065375 6.539712 6.665976 0.984158 2.546794 3.021026 3.046499 4.438733 4.648659 5.326696 0.000000 3.130809 2.912876 5.403382 6.358050 7.013163 6.412287 6.893836 6.957857 5.974002 3.132048 2.434135 4.969105 5.749292 7.298160 7.501421 1.561165 2.991890 3.176729 3.647217 3.718599 3.972963 4.566331 0.981945 0.000000 3.456610 3.887669 4.567826 5.587870 6.001023 4.824805 5.239444 6.386890 4.614133 4.350469 3.946207 4.078607 4.857085 6.409374 6.456527 2.030061 1.032748 1.665190 1.679095 4.224463 4.499571 5.099830 1.514080 2.039431 0.000000 4.880197 4.407458 3.572711 2.795829 3.141813 2.880381 3.478687 3.375071 1.957191 4.493933 4.800560 4.169839 5.051569 6.723515 7.206009 5.042169 4.290504 3.592260 4.067004 4.075266 3.514616 4.718593 5.300726 5.258867 4.556941 0.000000 4.662881 3.845439 3.940089 3.257845 3.811537 3.825210 4.391045 3.671393 2.898118 3.760019 4.078269 4.493353 5.409894 7.123797 7.662279 4.829220 4.507918 3.776861 4.455909 3.454042 2.744862 4.093799 5.099175 4.898781 4.589060 0.981316 0.000000 4.503814 4.251748 2.747700 1.819916 2.264655 2.921031 3.707163 2.428554 2.181656 4.491542 4.950552 3.473405 4.287826 5.899912 6.444344 4.974658 4.549957 4.036188 4.144307 4.834105 4.222240 5.543796 5.393539 5.470599 4.745470 0.980066 1.559408 0.000000 4.668883 3.237498 5.017548 4.578204 5.323405 5.548777 6.075839 4.779913 4.632908 2.713678 2.983033 5.435352 6.351070 8.066464 8.659998 4.776393 5.203550 4.505097 5.417079 2.735637 1.780090 3.296630 5.024797 4.526882 4.978237 2.774323 1.796972 3.191374 0.000000 5.341676 3.807215 5.613266 4.979815 5.736760 6.239692 6.761335 5.008756 5.301294 3.174640 3.550082 6.115188 6.985923 8.643781 9.300462 5.609011 6.167372 5.458230 6.357811 3.385297 2.402958 3.750913 5.903917 5.369053 5.932597 3.377037 2.416682 3.724465 0.965235 0.000000 3.870796 2.301607 4.724575 4.581843 5.425339 5.877115 6.490066 4.771734 5.032633 1.730365 2.121954 5.026659 5.913805 7.600695 8.203809 4.076903 5.042070 4.506158 5.258354 3.009482 2.182716 3.702663 4.425470 3.928486 4.636561 3.241969 2.337983 3.455496 0.990655 1.564580 0.000000 4.338208 5.309848 3.095843 4.070270 4.015046 2.800145 3.390052 5.010927 3.159588 5.989334 6.046987 2.735820 3.262869 4.594699 4.527367 4.076661 2.552471 2.957769 1.523990 6.184212 6.150204 7.033553 4.214167 4.894845 3.079071 4.106848 4.721118 3.896979 5.993476 6.858932 5.868199 0.000000 3.619932 4.715236 2.189147 3.416538 3.491270 3.169696 3.939357 4.306420 3.381886 5.471423 5.656887 1.750514 2.312509 3.780885 3.854324 3.725132 3.004850 3.388868 2.043406 6.257611 6.096896 7.154631 4.089040 4.779130 3.247653 3.955848 4.494399 3.547851 5.693677 6.513084 5.467335 0.987143 0.000000 4.879325 5.607539 3.183363 3.720264 3.525387 1.823465 2.441637 4.683986 2.277759 6.190269 6.290820 3.124377 3.708097 5.068953 5.086331 4.691646 2.912639 2.995529 1.998040 6.038932 5.954388 6.828591 4.815470 5.365864 3.585400 3.537518 4.289066 3.387124 5.758473 6.583805 5.790450 0.980876 1.562888 0.000000 6.626895 7.138362 3.561614 2.733228 1.762061 2.768830 3.422337 3.251907 3.117435 7.642703 8.123502 4.228447 4.426359 5.238907 5.570396 7.236839 6.225116 6.032438 5.374718 8.006116 7.548177 8.687411 7.672999 8.095046 6.730126 4.070460 4.948259 3.465855 6.652108 7.109945 6.878145 4.178441 3.982129 3.492799 0.000000 6.413468 6.879569 3.575423 2.910813 2.088978 1.805311 2.451876 3.622834 2.272812 7.355176 7.733408 4.145367 4.499684 5.524200 5.774098 6.793733 5.463683 5.227021 4.650759 7.344626 6.973221 8.010898 7.123859 7.530281 6.059643 3.571109 4.515586 3.145293 6.275889 6.819625 6.544461 3.549984 3.541294 2.738812 0.980826 0.000000 6.702848 7.445787 3.607522 3.191285 2.269105 3.215405 3.852727 3.719476 3.736024 8.045859 8.516913 4.119939 4.127329 4.675114 4.904267 7.336445 6.365651 6.324089 5.431277 8.603252 8.190344 9.332687 7.791264 8.315336 6.861410 4.793481 5.658667 4.143621 7.325095 7.832075 7.455518 4.068021 3.854904 3.527678 0.965307 1.545899 0.000000 5.296637 4.905127 5.151395 5.188541 5.444830 3.516359 3.617610 5.957031 2.928434 4.930713 4.655376 5.238612 6.175039 7.895985 8.105298 4.455226 2.553298 1.527027 2.963089 2.763455 2.991024 3.385711 4.150055 4.013752 3.051619 2.845317 2.966316 3.597233 3.752534 4.624383 4.075756 3.917908 4.284032 3.590993 5.945645 5.120611 6.448898 0.000000 5.325423 4.630910 5.610299 5.619947 6.004668 4.403410 4.537941 6.295982 3.713367 4.479634 4.104549 5.704058 6.670705 8.431723 8.698154 4.429447 3.056426 2.081988 3.635525 1.790277 2.141962 2.423677 4.085557 3.719557 3.283821 3.150296 2.956416 3.954723 3.253813 4.099844 3.587634 4.708300 4.963088 4.463558 6.687104 5.917576 7.232809 0.982734 0.000000 4.987106 4.586376 4.439385 4.281952 4.546394 2.939060 3.218730 5.026564 2.190242 4.650094 4.570695 4.673955 5.616282 7.347837 7.639183 4.475458 2.924941 2.002857 3.044133 3.067320 2.972283 3.737744 4.384389 4.302152 3.365207 1.873716 2.117071 2.637370 3.252887 4.096305 3.636128 3.674379 3.889481 3.224143 5.141172 4.376162 5.708731 0.978456 1.549311 0.000000 4.230216 3.179549 6.430562 7.022297 7.756540 7.209856 7.629295 7.494948 6.577979 2.820578 1.858512 6.209864 7.062521 8.691536 9.012105 3.120286 4.259912 4.046660 5.005597 2.742860 3.035605 3.404892 2.765700 1.787539 3.514833 5.479348 4.857374 5.868297 3.909277 4.587759 3.386303 6.264975 6.147229 6.538934 8.947256 8.382896 9.326803 4.278521 3.597875 4.589951 0.000000 4.989961 3.942091 7.360837 7.973092 8.717614 8.127481 8.508812 8.422746 7.499035 3.514759 2.542734 7.106876 7.931643 9.517479 9.818666 3.842627 5.021402 4.847198 5.828255 3.291569 3.684284 3.751034 3.412782 2.450676 4.264516 6.403052 5.751804 6.816416 4.673649 5.255810 4.165590 7.139517 7.046250 7.442684 9.910157 9.336920 10.285705 5.072701 4.338520 5.462424 0.964728 0.000000 0.989400 2.486853 2.257978 3.714365 4.410720 5.361164 6.218403 4.182130 5.113269 3.439798 3.835017 1.712933 2.303314 3.829056 4.303155 2.305446 4.055755 4.381980 3.664701 5.900991 5.558680 6.856973 3.217459 3.729056 3.518197 4.491069 4.457457 3.983286 4.828172 5.516604 4.163770 3.645024 2.816616 4.164208 5.735295 5.565760 5.757050 5.174555 5.370996 4.756780 4.918864 5.748038 0.000000 4.725325 3.565051 6.496038 6.875972 7.562755 6.806856 7.150205 7.364668 6.114281 3.102449 2.254759 6.389298 7.302558 9.006184 9.340906 3.669675 4.186949 3.747660 4.961051 1.784395 2.209877 2.428355 3.287237 2.371205 3.643261 4.996310 4.356090 5.523805 3.416051 4.103659 3.129870 6.228451 6.192910 6.361707 8.679183 8.068416 9.137207 3.659936 2.853102 4.013198 0.982826 1.564056 5.284325 0.000000 0.965065 2.411836 3.716112 5.091319 5.859886 6.889732 7.721135 5.390866 6.598467 3.341372 3.678888 3.159040 3.466638 4.568799 5.021735 2.369573 4.994531 5.397019 4.815567 6.440938 6.136101 7.371481 3.327369 3.737380 4.209655 5.787026 5.561317 5.344455 5.476775 6.075472 4.620391 5.024513 4.259740 5.639882 7.256285 7.124482 7.251500 6.247750 6.262967 5.950875 4.828594 5.481731 1.564691 5.438450 0.000000 4.642138 6.216557 3.724750 5.100062 5.302053 7.094331 7.973713 5.293522 7.282771 7.154005 7.685239 3.258269 2.324317 0.966050 1.530248 5.887387 7.034602 7.568172 6.245949 9.724648 9.333860 10.673555 6.698249 7.437843 6.779602 7.292848 7.589249 6.463626 8.354070 8.893948 7.796340 5.321645 4.468394 5.859231 6.094505 6.397159 5.577270 8.460234 8.917410 7.928941 8.807087 9.585158 3.935799 9.208193 4.346954 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2712,2.7569,-.5599;-1.5989,1.9506,-1.513;2.2123,.7949,-.8811;2.324,-.6275,-1.9055;3.0654,-1.1681,-1.5428;1.9875,-2.6104,1.0838;1.8758,-3.3658,1.6747;2.4873,-.5373,-2.8525;1.25,-2.6537,.4501;-2.3899,1.5445,-1.9229;-3.0532,1.5259,-1.2052;2.083,1.4881,-.1955;2.8906,2.0466,-.2081;4.3747,3.0395,-.1944;4.668,3.212,.7098;-1.2797,2.3836,.8476;-.7093,.0383,2.6062;-1.0626,-.7892,2.1085;.3016,.0765,2.4072;-3.8118,-1.5364,-.0475;-3.3615,-1.5129,-.9231;-4.5249,-2.1824,-.1236;-1.8416,2.0847,1.5982;-2.6809,1.7843,1.1864;-1.1626,.8707,2.1961;.1044,-2.0858,-1.0318;-.6954,-1.7872,-1.5156;.8365,-1.5318,-1.3747;-2.2131,-1.1456,-2.2326;-2.4404,-1.3875,-3.139;-2.224,-.1556,-2.1991;1.7882,-.0012,2.0804;1.936,.553,1.277;1.9117,-.9267,1.7797;4.1499,-2.1795,-.5911;3.48,-2.4044,.0892;4.7906,-1.6167,-.1387;-1.4732,-2.0406,1.3357;-2.3573,-1.9121,.9263;-.8554,-2.0635,.5773;-4.0997,1.1705,.2889;-4.9958,1.4967,.4352;.6196,2.3386,-.4585;-4.1582,.1908,.2372;-.1135,3.6901,-.7486;4.2242,3.9145,-.5752; 0.3373183 0.2095662 0.1807079 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= 516 RedAO= T EigKep= 1.59D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66955196278 -1147.66955196 1 1.143706855912e+03 -5.580374558858e+03 1.845871434632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT9263.400S Tue Nov 5 20:36:53 2024 -19.16624 -19.14203 -19.14052 -19.13587 -19.13332 -19.13329 -19.13209 -19.13028 -19.12863 -19.12799 -19.12495 -19.12455 -19.12293 -19.11735 -19.11730 -1.07143 -1.03541 -1.03367 -1.03064 -1.02619 -1.02487 -1.02083 -1.01833 -1.01672 -1.01279 -1.00946 -1.00548 -1.00062 -0.99978 -0.99528 -0.56958 -0.56364 -0.55729 -0.55473 -0.54511 -0.54304 -0.54198 -0.54160 -0.54035 -0.53788 -0.53710 -0.53479 -0.53377 -0.53173 -0.52444 -0.51983 -0.45431 -0.44092 -0.43964 -0.43477 -0.41882 -0.41656 -0.41251 -0.40878 -0.40620 -0.39906 -0.39473 -0.39222 -0.38352 -0.37907 -0.36976 -0.34067 -0.33708 -0.33603 -0.33507 -0.33214 -0.33105 -0.33037 -0.32991 -0.32863 -0.32757 -0.32703 -0.32279 -0.32075 -0.31918 -0.00515 0.01675 0.02643 0.04192 0.04596 0.05255 0.06384 0.07165 0.07389 0.08739 0.09235 0.10011 0.10448 0.10838 0.11238 0.11516 0.11957 0.12148 0.12952 0.13399 0.14043 0.14167 0.14761 0.15137 0.15620 0.15783 0.15925 0.16711 0.17242 0.17593 0.18162 0.18353 0.18439 0.19012 0.19375 0.19954 0.20081 0.20408 0.20929 0.21360 0.21581 0.22038 0.22290 0.22749 0.23387 0.23955 0.24362 0.24660 0.24826 0.25148 0.25326 0.25764 0.26038 0.26226 0.26410 0.26791 0.27293 0.27627 0.27921 0.28301 0.28641 0.28877 0.29151 0.29315 0.29994 0.30244 0.30587 0.31115 0.31246 0.31714 0.32212 0.32741 0.33151 0.33675 0.34178 0.35725 0.37435 0.38926 0.39706 0.40240 0.40545 0.42374 0.43473 0.45542 0.46039 0.46329 0.46952 0.47432 0.48351 0.48642 0.49010 0.50837 0.51917 0.52033 0.52802 0.53955 0.54208 0.55597 0.56475 0.56650 0.57529 0.58283 0.58552 0.59866 0.60751 0.60968 0.61771 0.62590 0.63351 0.63527 0.64242 0.65015 0.65698 0.66137 0.66883 0.67501 0.68657 0.68903 0.70077 0.71022 0.71513 0.73752 0.92413 0.94012 0.94710 0.95114 0.95651 0.96394 0.96856 0.97781 0.97920 0.98368 0.99554 1.00016 1.00783 1.01728 1.02136 1.02466 1.03891 1.04132 1.04696 1.05251 1.05362 1.05668 1.05896 1.06306 1.06664 1.07530 1.08095 1.08492 1.09362 1.09572 1.09988 1.10275 1.10871 1.11561 1.11809 1.12797 1.13338 1.13434 1.14462 1.15127 1.15323 1.17437 1.17752 1.18817 1.20039 1.22195 1.22908 1.24547 1.25510 1.26314 1.26845 1.28268 1.28485 1.28985 1.30024 1.30291 1.31282 1.31483 1.31783 1.33242 1.33907 1.34500 1.34776 1.35495 1.35705 1.36941 1.37276 1.37862 1.39382 1.40120 1.40508 1.40982 1.42210 1.42969 1.43455 1.44515 1.44876 1.46251 1.46485 1.48512 1.49571 1.49853 1.51501 1.51960 1.53484 1.54869 1.55430 1.56477 1.56926 1.57362 1.57879 1.59220 1.60382 1.61294 1.62084 1.63053 1.63368 1.64808 1.65536 1.66788 1.67772 1.68691 1.69453 1.69851 1.70310 1.70919 1.72099 1.73713 1.74532 1.75764 1.76588 1.77115 1.78434 1.78814 1.80645 1.81339 1.83753 1.84517 1.85899 1.87154 1.88691 1.96927 2.01694 2.03445 2.03713 2.04416 2.04829 2.05364 2.05603 2.09079 2.17535 2.19489 2.21282 2.23546 2.24184 2.25164 2.26932 2.29244 2.29791 2.31431 2.32270 2.32820 2.34004 2.34622 2.34973 2.37980 2.38345 2.38972 2.41235 2.43013 2.44825 2.48292 2.50773 2.54118 2.55265 2.56481 2.57645 2.58372 2.58850 2.59587 2.60626 2.62091 2.62467 2.67863 2.68364 2.69837 2.70885 2.72017 2.72065 2.74320 2.74815 2.76397 2.78353 2.78797 2.79121 2.82024 2.82883 2.84251 2.85407 2.86724 2.87937 2.89235 2.90688 2.93802 3.06913 3.07351 3.07899 3.08760 3.09104 3.09546 3.09923 3.10779 3.10916 3.11083 3.11663 3.12073 3.12900 3.13014 3.13944 3.14477 3.14554 3.15112 3.15879 3.15982 3.16668 3.16989 3.17591 3.18021 3.18362 3.19540 3.20353 3.21544 3.28204 3.28914 3.29423 3.30057 3.30864 3.31056 3.31346 3.31665 3.32314 3.33098 3.33598 3.33652 3.34226 3.34975 3.35341 3.37669 3.53265 3.66927 3.68177 3.68852 3.69240 3.70004 3.71173 3.71785 3.72199 3.72985 3.73044 3.73797 3.75147 3.76454 3.76902 3.86974 3.88872 3.89774 3.90553 3.90966 3.91268 3.92044 3.92566 3.93384 3.94347 3.94663 3.96245 3.96890 3.97267 3.97783 4.03464 4.96584 4.97120 4.99818 5.00204 5.01433 5.01569 5.02315 5.04071 5.05116 5.05413 5.05818 5.06668 5.08422 5.11426 5.17939 5.36256 5.37736 5.38368 5.38816 5.40915 5.42750 5.44498 5.46092 5.46394 5.47499 5.49893 5.52318 5.52968 5.54405 5.59109 5.64075 5.64495 5.65049 5.65576 5.66889 5.67612 5.67991 5.68224 5.72668 5.73650 5.75029 5.76257 5.76912 5.77848 5.80605 49.85759 49.87922 49.88269 49.90019 49.90795 49.91601 49.92268 49.92786 49.93007 49.93446 49.93949 49.94390 49.95610 49.96330 49.97504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.789521 0.408278 0.429071 -0.748940 0.415022 -0.674918 0.342239 0.345965 0.356539 -0.763650 0.366627 -0.899255 0.496956 -0.653666 0.326246 0.411847 -0.715696 0.487712 0.505251 -0.729342 0.391748 0.361915 -0.779526 0.402101 0.521785 -0.850129 0.464133 0.396073 -0.774020 0.340063 0.433014 -0.804373 0.418295 0.412541 -0.695903 0.386619 0.311220 -0.766041 0.426156 0.365076 -0.762483 0.368894 0.446698 0.400515 0.341329 0.327535 1.00000 -0.4426 2.2973 -3.8574 4.5114 -30.5267 -64.9325 -98.3888 29.8116 7.7373 -2.7289 34.0893 -0.3165 -33.7728 29.8116 7.7373 -2.7289 -132.8349 119.1754 -89.9425 70.5077 52.4790 16.9319 20.8036 -38.0159 10.5379 -39.3966 -2579.6595 -1534.5537 -1266.4557 509.2108 162.4793 498.9606 -172.0514 -3.9633 61.4549 -619.7838 -866.6207 -581.0342 77.2895 140.5480 90.2717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF226 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.669552 RMSD=7.946e-09 Dipole=-0.6254374,0.629847,1.5370395 Quadrupole=-1.3322153,0.5674739,0.7647415,-19.0627798,11.5044542,-25.8420843 PG=C01 [X(H31O15)] 0 -1.6530288364 -1.1096635904 1.9860174913 0 -2.3673863505 0.5309160492 1.6403426367 0 1.4885181003 -0.6099998309 1.9416049079 0 2.3230913192 0.9300716677 1.8125855115 0 3.2388945902 0.7202666733 1.5111891267 0 3.0814090115 0.0518803791 -1.5983781518 0 3.3825396818 0.1084093833 -2.5140644844 0 2.4121829506 1.5047358073 2.5828441782 0 2.472901985 0.8004540367 -1.4689890092 0 -2.8312767071 1.3500965539 1.371472178 0 -3.384863141 1.0782619519 0.6131755137 0 1.0185250561 -1.4689059612 1.847636567 0 1.415535596 -2.077575524 2.5080136627 0 2.1628063005 -3.2031970891 3.6755685699 0 2.3258375271 -4.0650112896 3.2704650958 0 -2.3135053932 -1.5489633999 0.4022951039 0 -0.5965770857 -1.6463419237 -2.0392621451 0 -0.4674613006 -0.6719695476 -2.341138217 0 0.2449657104 -1.8862914411 -1.4940867946 0 -2.429021564 2.3141018937 -2.3621335559 0 -2.0600619164 2.7737110063 -1.5730277026 0 -2.7000831123 3.0049123289 -2.9794273507 0 -2.6342138045 -1.7159226353 -0.5130398417 0 -3.1943893726 -0.9402427678 -0.7338112028 0 -1.4192137789 -1.6772082861 -1.4156553698 0 1.1945837186 1.9498091078 -0.5333180821 0 0.3549415088 2.4107275346 -0.3199237695 0 1.5284838668 1.6101651064 0.3232341421 0 -1.2767471502 3.0955294713 -0.007278256 0 -1.3473241368 3.9761673962 0.3815333315 0 -1.8029825834 2.4921117483 0.5761260896 0 1.5522179055 -2.1356164421 -0.7514746681 0 1.3862954053 -1.9327006846 0.20023282 0 2.1397968858 -1.4168755375 -1.0681441172 0 4.6950273281 0.23819243 0.6439293124 0 4.24342242 0.1172782754 -0.218307468 0 4.9490391445 -0.6502716245 0.9230842455 0 -0.1667201192 0.7719245041 -2.736786042 0 -0.9891724145 1.3092401052 -2.7116762595 0 0.3696009558 1.11403297 -1.9933503035 0 -4.086927621 0.5792146868 -1.0336768085 0 -5.0209633324 0.6017040873 -1.2740355967 0 -0.6745046847 -1.2555550556 1.9968696543 0 -3.6253516874 1.2146187884 -1.6245715804 0 -2.0063904739 -1.5789521025 2.7516898226 0 1.5763355544 -3.388712631 4.4204764943 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.653,-1.1097,1.986;-2.3674,.5309,1.6403;1.4885,-.61,1.9416;2.3231,.9301,1.8126;3.2389,.7203,1.5112;3.0814,.0519,-1.5984;3.3825,.1084,-2.5141;2.4122,1.5047,2.5828;2.4729,.8005,-1.469;-2.8313,1.3501,1.3715;-3.3849,1.0783,.6132;1.0185,-1.4689,1.8476;1.4155,-2.0776,2.508;2.1628,-3.2032,3.6756;2.3258,-4.065,3.2705;-2.3135,-1.549,.4023;-.5966,-1.6463,-2.0393;-.4675,-.672,-2.3411;.245,-1.8863,-1.4941;-2.429,2.3141,-2.3621;-2.0601,2.7737,-1.573;-2.7001,3.0049,-2.9794;-2.6342,-1.7159,-.513;-3.1944,-.9402,-.7338;-1.4192,-1.6772,-1.4157;1.1946,1.9498,-.5333;.3549,2.4107,-.3199;1.5285,1.6102,.3232;-1.2767,3.0955,-.0073;-1.3473,3.9762,.3815;-1.803,2.4921,.5761;1.5522,-2.1356,-.7515;1.3863,-1.9327,.2002;2.1398,-1.4169,-1.0681;4.695,.2382,.6439;4.2434,.1173,-.2183;4.949,-.6503,.9231;-.1667,.7719,-2.7368;-.9892,1.3092,-2.7117;.3696,1.114,-1.9933;-4.0869,.5792,-1.0337;-5.021,.6017,-1.274;-.6745,-1.2556,1.9969;-3.6254,1.2146,-1.6246;-2.0064,-1.579,2.7517;1.5763,-3.3887,4.4205; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF226/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 14H2OH3O CONF226 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1443.1572155439 46 46 46 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) -0.0474031211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.822443 0.000000 3.181345 4.032424 0.000000 4.472150 4.710581 1.756411 0.000000 5.244523 5.610964 2.240242 0.986688 0.000000 6.050783 6.356741 3.937876 3.602907 3.184486 0.000000 6.862317 7.106283 4.894530 4.529620 4.074024 0.965586 0.000000 4.870034 4.967989 2.395089 0.965129 1.564381 4.476748 5.373062 0.000000 5.710422 5.759252 3.819757 3.287549 3.078090 0.973337 1.548725 4.113034 0.000000 2.795774 0.979052 4.777830 5.190232 6.104358 6.742791 7.433081 5.383791 6.041907 0.000000 3.109817 1.545936 5.325861 5.834491 6.693934 6.910652 7.517844 6.137362 6.223022 0.977428 0.000000 2.699149 3.937849 0.983587 2.730973 3.136194 4.294566 5.205855 3.365317 4.273782 4.795256 5.234672 0.000000 3.259666 4.676278 1.574777 3.217642 3.485142 4.916520 5.819700 3.719121 5.021716 5.574592 6.049260 0.981934 0.000000 4.668840 6.213565 3.191546 4.536552 4.608261 6.265291 7.125029 4.839511 6.526244 7.140183 7.647600 2.767396 1.785671 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2712,2.7569,-.5599;-1.5989,1.9506,-1.513;2.2123,.7949,-.8811;2.324,-.6275,-1.9055;3.0654,-1.1681,-1.5428;1.9875,-2.6104,1.0838;1.8758,-3.3658,1.6747;2.4873,-.5373,-2.8525;1.25,-2.6537,.4501;-2.3899,1.5445,-1.9229;-3.0532,1.5259,-1.2052;2.083,1.4881,-.1955;2.8906,2.0466,-.2081;4.3747,3.0395,-.1944;4.668,3.212,.7098;-1.2797,2.3836,.8476;-.7093,.0383,2.6062;-1.0626,-.7892,2.1085;.3016,.0765,2.4072;-3.8118,-1.5364,-.0475;-3.3615,-1.5129,-.9231;-4.5249,-2.1824,-.1236;-1.8416,2.0847,1.5982;-2.6809,1.7843,1.1864;-1.1626,.8707,2.1961;.1044,-2.0858,-1.0318;-.6954,-1.7872,-1.5156;.8365,-1.5318,-1.3747;-2.2131,-1.1456,-2.2326;-2.4404,-1.3875,-3.139;-2.224,-.1556,-2.1991;1.7882,-.0012,2.0804;1.936,.553,1.277;1.9117,-.9267,1.7797;4.1499,-2.1795,-.5911;3.48,-2.4044,.0892;4.7906,-1.6167,-.1387;-1.4732,-2.0406,1.3357;-2.3573,-1.9121,.9263;-.8554,-2.0635,.5773;-4.0997,1.1705,.2889;-4.9958,1.4967,.4352;.6196,2.3386,-.4585;-4.1582,.1908,.2372;-.1135,3.6901,-.7486;4.2242,3.9145,-.5752; 0.3373183 0.2095662 0.1807079 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= 864 RedAO= T EigKep= 1.01D-04 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 915 915 915 915 915 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68162946988 -1147.70927020811 -0.027640738228 -1147.70936879260 -0.000098584483 -1147.70938696750 -0.000018174905 -1147.70939640073 -0.000009433233 -1147.70939647849 -0.000000077755 -1147.70939651378 -0.000000035294 -1147.70939651403 -0.000000000247 -1147.70939651413 -0.000000000099 -1147.70939651 9 1.143605476832e+03 -5.580611054671e+03 1.846169464973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT3756S Tue Nov 5 20:52:16 2024 -19.16584 -19.14178 -19.14022 -19.13564 -19.13311 -19.13303 -19.13184 -19.13012 -19.12852 -19.12788 -19.12493 -19.12450 -19.12278 -19.11735 -19.11733 -1.07048 -1.03458 -1.03287 -1.02977 -1.02534 -1.02403 -1.02005 -1.01749 -1.01585 -1.01188 -1.00852 -1.00455 -0.99977 -0.99894 -0.99440 -0.56858 -0.56267 -0.55633 -0.55381 -0.54418 -0.54216 -0.54105 -0.54051 -0.53939 -0.53695 -0.53624 -0.53391 -0.53285 -0.53077 -0.52352 -0.51886 -0.45437 -0.44092 -0.43967 -0.43480 -0.41885 -0.41671 -0.41259 -0.40886 -0.40634 -0.39916 -0.39486 -0.39235 -0.38358 -0.37923 -0.36988 -0.34094 -0.33738 -0.33639 -0.33538 -0.33238 -0.33134 -0.33062 -0.33011 -0.32890 -0.32782 -0.32727 -0.32289 -0.32106 -0.31954 -0.00604 0.01559 0.02506 0.04015 0.04469 0.05097 0.06245 0.06979 0.07207 0.08629 0.09128 0.09814 0.10334 0.10694 0.11090 0.11381 0.11813 0.12013 0.12822 0.13246 0.13912 0.14049 0.14589 0.15000 0.15352 0.15651 0.15718 0.16530 0.17080 0.17422 0.17948 0.18104 0.18250 0.18798 0.19166 0.19573 0.19756 0.20120 0.20583 0.20992 0.21292 0.21733 0.21967 0.22406 0.23010 0.23627 0.23915 0.24312 0.24525 0.24712 0.24752 0.25483 0.25668 0.25951 0.26001 0.26349 0.26855 0.27205 0.27460 0.27981 0.28279 0.28502 0.28587 0.28831 0.29531 0.29759 0.30151 0.30339 0.30779 0.31030 0.31565 0.32092 0.32368 0.32752 0.33252 0.34576 0.36283 0.37227 0.37920 0.38291 0.39657 0.41233 0.41803 0.43403 0.43814 0.44607 0.45197 0.45550 0.46053 0.47157 0.47292 0.47988 0.48951 0.49110 0.49699 0.50431 0.50555 0.51549 0.51968 0.52277 0.52429 0.53557 0.53597 0.54306 0.55103 0.55408 0.55985 0.56304 0.56469 0.57665 0.58076 0.58483 0.58674 0.59422 0.59995 0.60312 0.60757 0.60922 0.62311 0.62865 0.63227 0.64238 0.64655 0.65128 0.66134 0.66962 0.67753 0.68267 0.68962 0.69175 0.69434 0.69797 0.70501 0.71394 0.71764 0.72368 0.73167 0.73950 0.74537 0.74749 0.75370 0.76923 0.77704 0.78442 0.78818 0.79540 0.80000 0.80244 0.80775 0.81806 0.82418 0.82995 0.83443 0.83899 0.85280 0.85426 0.86108 0.86710 0.87121 0.87273 0.87550 0.88264 0.88370 0.88924 0.89548 0.89724 0.90625 0.90899 0.91475 0.92068 0.92486 0.92836 0.93369 0.93562 0.93985 0.94173 0.94614 0.94856 0.95523 0.95985 0.96176 0.96545 0.96985 0.97956 0.98449 0.98512 0.98990 0.99590 1.00089 1.00397 1.00934 1.01383 1.01872 1.01983 1.02801 1.03010 1.03352 1.03558 1.04030 1.04603 1.05143 1.05734 1.06040 1.06425 1.07109 1.07553 1.07808 1.08309 1.08847 1.09163 1.09633 1.10078 1.10762 1.10804 1.11843 1.12073 1.12210 1.12319 1.13043 1.14104 1.14307 1.15126 1.15488 1.16005 1.16082 1.16884 1.17963 1.18342 1.19601 1.19935 1.20443 1.20660 1.21249 1.21594 1.22181 1.22884 1.23091 1.23813 1.24626 1.25094 1.25549 1.26710 1.26894 1.28564 1.29175 1.29619 1.30032 1.30429 1.31093 1.31633 1.32285 1.33149 1.33359 1.33974 1.34677 1.34895 1.35630 1.36632 1.37249 1.39288 1.40421 1.41028 1.42013 1.42148 1.42959 1.43583 1.44010 1.44526 1.45862 1.47045 1.47925 1.49209 1.50147 1.50305 1.51468 1.51795 1.52786 1.53490 1.53728 1.54304 1.55327 1.55675 1.55818 1.56362 1.56838 1.57500 1.57686 1.58970 1.59218 1.60556 1.60973 1.61948 1.63145 1.64410 1.64861 1.65548 1.65873 1.66387 1.67330 1.68627 1.69220 1.69964 1.70765 1.72054 1.73976 1.75545 1.76760 1.78284 1.78722 1.79933 1.80932 1.82063 1.82735 1.83114 1.86499 1.87952 1.89611 1.91492 1.93553 1.96820 1.97112 1.99575 2.00412 2.02561 2.02890 2.05105 2.07278 2.10414 2.11263 2.12866 2.15451 2.16713 2.17457 2.18221 2.20782 2.22173 2.23112 2.24314 2.26451 2.27332 2.29636 2.30644 2.30916 2.32128 2.32756 2.33862 2.37041 2.40121 2.42794 2.45307 2.68259 2.70675 2.72143 2.72986 2.73677 2.74683 2.76712 2.77006 2.78058 2.78614 2.80043 2.80540 2.81005 2.81497 2.82044 2.83091 2.84773 2.85575 2.86713 2.89292 2.89865 2.90449 2.92811 2.94649 2.98203 2.98520 3.00161 3.00425 3.03484 3.05383 3.05641 3.10631 3.11403 3.11918 3.13070 3.14388 3.14714 3.17311 3.17474 3.19508 3.20008 3.20573 3.21584 3.21989 3.22942 3.23513 3.24213 3.24814 3.26703 3.27365 3.29067 3.30580 3.30847 3.31533 3.32256 3.33226 3.34288 3.34943 3.35236 3.36004 3.36573 3.37425 3.37652 3.37989 3.38806 3.39153 3.39807 3.40588 3.41419 3.41820 3.42313 3.42884 3.43671 3.44335 3.44381 3.44656 3.45804 3.46406 3.47071 3.47453 3.48761 3.49196 3.49348 3.50488 3.50897 3.51601 3.52031 3.52741 3.53217 3.53611 3.54444 3.54839 3.55592 3.56285 3.56648 3.57573 3.58471 3.60021 3.60982 3.62001 3.62156 3.62436 3.63282 3.65659 3.65901 3.66283 3.67068 3.78861 3.79791 3.82284 3.83256 3.83581 3.86082 3.86858 3.91876 3.92474 3.94594 3.97743 3.98169 3.98907 4.00010 4.00668 4.01676 4.01952 4.02848 4.03081 4.04145 4.05168 4.05952 4.07212 4.08132 4.08986 4.10149 4.12130 4.13261 4.13568 4.14745 4.15652 4.16566 4.18258 4.18860 4.19582 4.19819 4.20690 4.21604 4.22513 4.24005 4.24697 4.24839 4.26446 4.27011 4.29286 4.30760 4.32402 4.34137 4.35370 4.36733 4.37447 4.38959 4.39948 4.41180 4.41611 4.41989 4.43049 4.43940 4.45101 4.45876 4.46648 4.56015 4.62870 4.63652 4.63771 4.64722 4.65554 4.65858 4.66573 4.67087 4.71175 4.72997 4.75339 4.75641 4.77028 4.79575 4.81553 4.83415 4.84017 4.85081 4.85639 4.86093 4.86627 4.87811 4.88209 4.89524 4.90711 4.91762 4.92312 4.93813 4.94903 4.95345 5.04162 5.04204 5.06740 5.07101 5.08091 5.08673 5.10136 5.10461 5.11447 5.13571 5.14516 5.15396 5.15887 5.17685 5.18601 5.19838 5.20521 5.21375 5.21746 5.22059 5.23033 5.23956 5.24478 5.25084 5.26470 5.26943 5.28260 5.28758 5.28883 5.29330 5.29856 5.30628 5.31142 5.32269 5.32647 5.33212 5.33662 5.34241 5.34895 5.35601 5.36272 5.36704 5.37377 5.37892 5.38184 5.38873 5.39119 5.40545 5.40919 5.41250 5.41699 5.42531 5.42661 5.43055 5.43438 5.44142 5.45089 5.46077 5.46297 5.46748 5.47377 5.48266 5.49000 5.49935 5.50438 5.50846 5.52413 5.53143 5.54516 5.55173 5.56303 5.56340 5.56765 5.57551 5.57671 5.57941 5.58389 5.58459 5.58708 5.58755 5.59039 5.59536 5.60251 5.61283 5.62062 5.62438 5.62773 5.63523 5.64961 5.65465 5.67059 5.67376 5.68003 5.68690 5.69990 5.71594 5.72045 5.72805 5.74361 5.75211 5.75646 5.76493 5.77183 5.78373 5.78878 5.79860 5.81466 5.82437 5.86260 5.86788 5.88391 5.90455 5.91233 5.91982 5.94486 5.96441 5.97651 5.99786 6.03519 6.73873 6.76471 6.93337 6.93931 6.95063 6.96399 6.96634 6.96849 6.98268 6.98473 6.98593 6.99295 7.00021 7.00581 7.01099 7.01655 7.02231 7.03266 7.04133 7.05312 7.05975 7.06894 7.08321 7.08398 7.09662 7.11336 7.12086 7.13687 7.15726 7.17053 7.18870 14.36206 14.37072 14.37311 14.37775 14.37975 14.38245 14.38638 14.38813 14.38903 14.39413 14.39763 14.40015 14.40505 14.40690 14.41479 14.41637 14.41962 14.42205 14.42225 14.42673 14.43128 14.43782 14.44439 14.44498 14.44808 14.45270 14.45576 14.45973 14.46215 14.46724 14.47064 14.47402 14.47844 14.48160 14.48609 14.49212 14.49356 14.50111 14.50411 14.51176 14.51401 14.51858 14.52164 14.54718 14.56336 14.64029 14.66761 14.67289 14.67358 14.67706 14.67933 14.68316 14.68793 14.69241 14.69401 14.69680 14.70190 14.70590 14.72133 14.84481 14.87425 15.04981 15.05050 15.05291 15.05298 15.05472 15.05760 15.06144 15.06320 15.06675 15.06729 15.06950 15.07062 15.08445 15.15020 49.95943 50.01309 50.01677 50.02279 50.02533 50.03371 50.04051 50.04788 50.05486 50.05915 50.07345 50.08914 50.09877 50.12356 50.14540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.827778 0.460351 0.490266 -0.761413 0.469817 -0.644784 0.302569 0.305547 0.368324 -0.878599 0.410366 -1.007278 0.526254 -0.622219 0.301484 0.486603 -0.932437 0.628308 0.621082 -0.743760 0.446141 0.310633 -0.934042 0.448870 0.648593 -0.944450 0.494037 0.442355 -0.804435 0.304231 0.512764 -0.965875 0.508864 0.459268 -0.763808 0.457162 0.286569 -0.920255 0.467542 0.455587 -0.750840 0.320848 0.530942 0.439178 0.294994 0.302424 1.00000 -0.3902 2.1627 -3.6069 4.2237 -30.4234 -64.5117 -96.6134 28.8641 7.1291 -2.7090 33.4261 -0.6622 -32.7639 28.8641 7.1291 -2.7090 -128.7469 114.8668 -85.9627 68.2558 50.1372 16.2133 20.1277 -37.0329 10.5144 -38.1900 -2575.7147 -1536.1339 -1246.8489 491.8955 148.4249 480.8798 -169.9577 -2.6635 60.2526 -620.8953 -857.6437 -573.5700 77.0663 133.6747 86.8955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF226 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7093965 RMSD=3.043e-09 Dipole=-0.5799065,0.58223,1.4443302 Quadrupole=-1.1360999,0.2904374,0.8456625,-18.4853895,11.4654627,-24.9812752 PG=C01 [X(H31O15)] 0 -1.6530288364 -1.1096635904 1.9860174913 0 -2.3673863505 0.5309160492 1.6403426367 0 1.4885181003 -0.6099998309 1.9416049079 0 2.3230913192 0.9300716677 1.8125855115 0 3.2388945902 0.7202666733 1.5111891267 0 3.0814090115 0.0518803791 -1.5983781518 0 3.3825396818 0.1084093833 -2.5140644844 0 2.4121829506 1.5047358073 2.5828441782 0 2.472901985 0.8004540367 -1.4689890092 0 -2.8312767071 1.3500965539 1.371472178 0 -3.384863141 1.0782619519 0.6131755137 0 1.0185250561 -1.4689059612 1.847636567 0 1.415535596 -2.077575524 2.5080136627 0 2.1628063005 -3.2031970891 3.6755685699 0 2.3258375271 -4.0650112896 3.2704650958 0 -2.3135053932 -1.5489633999 0.4022951039 0 -0.5965770857 -1.6463419237 -2.0392621451 0 -0.4674613006 -0.6719695476 -2.341138217 0 0.2449657104 -1.8862914411 -1.4940867946 0 -2.429021564 2.3141018937 -2.3621335559 0 -2.0600619164 2.7737110063 -1.5730277026 0 -2.7000831123 3.0049123289 -2.9794273507 0 -2.6342138045 -1.7159226353 -0.5130398417 0 -3.1943893726 -0.9402427678 -0.7338112028 0 -1.4192137789 -1.6772082861 -1.4156553698 0 1.1945837186 1.9498091078 -0.5333180821 0 0.3549415088 2.4107275346 -0.3199237695 0 1.5284838668 1.6101651064 0.3232341421 0 -1.2767471502 3.0955294713 -0.007278256 0 -1.3473241368 3.9761673962 0.3815333315 0 -1.8029825834 2.4921117483 0.5761260896 0 1.5522179055 -2.1356164421 -0.7514746681 0 1.3862954053 -1.9327006846 0.20023282 0 2.1397968858 -1.4168755375 -1.0681441172 0 4.6950273281 0.23819243 0.6439293124 0 4.24342242 0.1172782754 -0.218307468 0 4.9490391445 -0.6502716245 0.9230842455 0 -0.1667201192 0.7719245041 -2.736786042 0 -0.9891724145 1.3092401052 -2.7116762595 0 0.3696009558 1.11403297 -1.9933503035 0 -4.086927621 0.5792146868 -1.0336768085 0 -5.0209633324 0.6017040873 -1.2740355967 0 -0.6745046847 -1.2555550556 1.9968696543 0 -3.6253516874 1.2146187884 -1.6245715804 0 -2.0063904739 -1.5789521025 2.7516898226 0 1.5763355544 -3.388712631 4.4204764943