Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF196 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:-2.947,1.978,1.2556;-3.4419,1.8946,-1.7268;-2.2024,-2.3873,1.3265;1.3885,.8679,1.0574;1.1307,.441,1.8954;.459,-3.2999,2.3023;.4975,-3.951,3.0109;1.3849,.1304,.4054;-.4427,-3.388,1.9058;-4.2095,1.9185,-1.1453;-4.6079,2.7784,-1.3161;-2.0186,-3.3392,1.2271;-1.8785,-3.451,.2811;1.495,-1.1655,-.775;1.9063,-1.9823,-.4029;3.843,.3135,-2.7997;-.9697,1.5463,-1.9718;-1.0531,.5421,-1.6841;-.7555,2.0623,-1.0882;1.0193,1.7885,-3.5389;1.7942,1.3437,-3.1201;.8301,1.2698,-4.3286;3.0568,.5365,-2.2912;3.3699,1.0665,-1.5177;-.1679,1.6391,-2.6061;.2808,-.689,3.0729;.0871,-.6105,4.0122;.4104,-1.6472,2.8991;3.7176,1.904,-.0568;2.9716,1.5848,.4873;3.5036,2.8244,-.2403;-.4688,2.6473,.22;-1.3029,2.4941,.71;.1853,2.0075,.594;2.4093,-3.4074,.3909;2.1843,-4.1324,-.2019;1.7273,-3.4445,1.0959;-1.1238,-.8192,-1.1746;-.1697,-1.0532,-1.084;-1.4405,-.7304,-.2451;-1.9815,-.5619,1.4229;-2.4165,.3158,1.4584;-3.474,1.9947,.4242;-1.207,-.5043,2.0162;-3.4705,2.4386,1.919;2.1265,-.7528,-1.3949; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521571/Gau-1822854.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521571/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF196/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 CONF196 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 4 5 6 6 6 6 8 9 10 10 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 29 29 32 32 35 35 38 38 40 41 41 33 42 43 45 10 12 41 5 8 30 34 26 7 9 28 37 14 12 11 43 13 15 39 46 35 23 18 19 25 38 32 21 22 25 23 24 46 29 27 28 44 30 31 33 34 36 37 39 40 41 42 44 1.8075 1.7566 0.9846 0.9624 0.9633 0.9746 1.8413 0.9751 0.9843 1.829 1.7208 1.8401 0.9631 0.9889 1.7578 1.7564 1.7564 1.7166 0.963 1.735 0.9629 0.9874 1.6968 0.9764 1.707 0.9626 1.0479 1.0454 1.0267 1.4552 1.4615 0.9868 0.9635 1.5172 1.7125 0.9885 1.8251 1.7195 0.9623 0.9824 1.8342 0.977 0.9626 0.9794 0.9884 0.9631 0.9815 0.9866 0.9859 1.7616 0.9802 0.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 33 33 33 42 42 43 12 5 5 5 8 8 30 4 7 7 7 9 9 28 2 2 11 3 3 9 8 8 8 15 15 39 18 18 19 21 21 22 16 16 16 21 21 24 5 5 5 27 27 28 24 24 30 4 19 19 33 15 15 36 18 18 39 3 3 3 40 40 42 14 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 46 42 43 45 43 45 45 41 8 30 34 30 34 34 26 9 28 37 28 37 37 11 43 43 9 13 13 15 39 46 39 46 46 19 25 25 22 25 25 21 24 46 24 46 46 27 28 44 28 44 44 30 31 31 29 33 34 34 36 37 37 39 40 40 40 42 44 42 44 44 23 91.7362 103.1276 124.4912 105.9709 122.5169 106.4275 161.9984 103.9004 131.9327 109.6643 95.1869 108.3786 105.1668 160.1955 105.7322 112.7613 114.8877 101.2282 112.0674 109.306 104.1686 102.0826 107.2543 99.242 103.9463 104.5657 112.5297 90.6931 98.9426 122.1451 108.6272 119.4066 104.9073 108.569 108.5124 105.038 108.0059 107.2901 117.111 106.1954 120.7999 111.0722 101.2375 98.9732 131.8819 115.1408 86.7998 106.1856 113.0042 95.9278 99.1788 104.9958 104.405 164.2869 102.6013 102.0858 105.8474 105.8668 99.2586 104.5562 101.9541 105.1604 104.2087 83.8239 146.7517 100.6765 104.8457 109.7032 106.0824 160.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 14 17 17 20 23 17 6 1 4 6 14 38 1 1 26 4 6 14 17 17 20 23 17 6 1 4 6 14 38 1 1 26 8 9 15 18 19 21 24 25 28 33 34 37 39 40 42 43 44 8 9 15 18 19 21 24 25 28 33 34 37 39 40 42 43 44 14 12 35 38 32 23 29 20 26 32 32 35 38 41 41 10 41 14 12 35 38 32 23 29 20 26 32 32 35 38 41 41 10 41 2 4 3 1 3 1 1 4 3 5 3 2 6 2 4 3 8 2 4 3 1 3 1 1 4 3 5 3 2 6 2 4 3 8 -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 -2 182.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8001 171.5528 177.0125 174.0258 175.6049 172.7877 179.8913 170.4092 182.0102 181.2221 173.5456 181.0386 180.3111 170.4109 175.4438 180.053 177.366 182.8281 181.8349 183.8521 178.8349 178.8171 176.235 180.5054 186.1913 165.163 186.8558 176.5128 168.1911 180.8581 187.8806 186.9379 169.9517 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 33 33 42 42 45 45 42 42 43 43 45 45 33 33 33 43 43 43 45 45 45 41 41 12 12 12 8 30 34 5 5 5 30 30 30 34 34 34 5 8 34 5 5 8 8 30 30 4 4 4 7 7 28 28 37 37 7 7 7 9 9 9 37 37 37 7 7 9 9 28 28 8 8 39 39 46 46 8 8 15 15 46 46 8 15 39 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 46 46 16 21 24 5 5 5 27 27 27 28 28 28 24 31 18 18 18 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 38 38 38 38 38 38 10 10 10 10 10 10 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 12 12 41 41 41 5 5 5 14 14 14 14 14 14 14 14 14 30 30 30 32 32 32 32 32 32 26 26 26 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 46 46 46 20 20 20 20 32 32 32 32 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 46 46 46 41 41 41 41 41 41 41 41 41 30 30 41 41 41 41 41 41 2 11 2 11 2 11 19 34 19 34 19 34 3 40 44 3 40 44 3 40 44 9 13 40 42 44 26 26 26 15 39 46 15 39 46 15 39 46 29 29 29 19 33 19 33 19 33 27 28 44 3 13 3 13 3 13 5 27 44 5 27 44 5 27 44 15 36 15 36 15 36 36 37 36 37 36 37 18 40 18 40 18 40 23 23 23 21 22 21 22 33 34 33 34 39 40 39 40 16 24 46 16 24 46 30 31 30 31 30 31 14 14 14 3 40 42 3 40 42 3 40 42 4 4 3 42 44 3 42 44 17.8368 -90.8798 -76.1159 175.1674 150.8379 42.1212 77.4798 -26.3373 -28.7183 -132.5354 -148.6588 107.5241 -149.3183 -57.4351 55.6177 -46.306 45.5772 158.63 77.97 169.8533 -77.094 33.1319 -74.5027 61.718 169.4752 -47.2288 -36.6124 -146.9468 79.0685 -41.0295 85.0722 -154.8836 93.8888 -140.0094 -19.9653 -158.895 -32.7933 87.2509 153.3967 39.4556 -71.1922 -122.0419 -15.4604 -9.1136 97.4679 90.7179 -162.7006 -154.8189 58.6283 -36.4215 126.154 -127.3919 9.1891 115.6433 -105.2543 1.1998 147.5325 -11.7263 -126.236 -100.4854 100.2558 -14.2539 16.1205 -143.1383 102.3519 -174.1508 77.6541 63.7017 -44.4934 -46.1966 -154.3918 162.1517 54.9976 60.0667 -47.0874 -87.6195 165.2264 63.3252 -43.6687 178.689 71.6951 -35.1046 -142.0985 -25.0698 -142.6091 70.8275 -49.3863 63.4729 64.1101 176.9693 -65.7796 42.8904 179.3928 -71.9372 -77.996 29.7812 36.7984 144.5757 50.976 174.058 -82.4034 164.4668 -72.4511 31.0875 -149.8517 103.24 79.106 -27.8023 -24.5326 -131.4409 166.0599 -62.6895 51.0443 129.4849 44.4623 -70.449 -94.6651 -179.6877 65.401 14.3951 -70.6276 174.4611 -17.6851 90.5017 168.6874 21.3277 -92.0843 -84.6861 127.9543 14.5423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1460.1379455105 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= 1.06D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 38 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00072 0.00206 0.00218 0.00262 0.00304 0.00323 0.00388 0.00410 0.00427 0.00459 0.00514 0.00613 0.00675 0.00731 0.00816 0.00888 0.00974 0.01033 0.01158 0.01209 0.01442 0.01613 0.01649 0.01677 0.01821 0.02061 0.02275 0.02383 0.02569 0.02701 0.02992 0.03041 0.03136 0.03238 0.03336 0.03494 0.03552 0.03709 0.03815 0.03908 0.03956 0.04066 0.04183 0.04239 0.04379 0.04501 0.04608 0.04696 0.04779 0.04889 0.05068 0.05086 0.05142 0.05222 0.05420 0.05553 0.05623 0.05646 0.05763 0.05804 0.05942 0.05987 0.06197 0.06238 0.06341 0.06451 0.06493 0.06640 0.06727 0.06742 0.06852 0.07171 0.07243 0.07316 0.07388 0.07412 0.07502 0.07651 0.07747 0.07955 0.07985 0.08296 0.08489 0.08745 0.08902 0.09236 0.09294 0.09756 0.10078 0.10351 0.11058 0.11491 0.11536 0.11926 0.12574 0.14462 0.15324 0.17377 0.18616 0.22870 0.34533 0.37407 0.39940 0.40565 0.42497 0.43764 0.44718 0.46387 0.46844 0.47412 0.47914 0.48668 0.48853 0.49074 0.49397 0.49632 0.50026 0.51125 0.51334 0.51534 0.52795 0.54743 0.54799 0.54819 0.54855 0.54892 0.54923 0.55038 0.55205 0.55481 0.60139 -9.88132079e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.44782 3.38608 1.86132 1.82349 1.83581 1.84718 3.48221 1.85211 1.85886 3.38397 3.27896 3.37494 1.82465 1.86672 3.35868 3.37259 3.40267 3.32080 1.82482 3.37060 1.82486 1.85927 3.27086 1.84962 3.33555 1.82420 1.97329 1.96230 1.93258 2.80059 2.83500 1.86554 1.82532 2.92526 3.30449 1.86658 3.45057 3.32391 1.82317 1.86008 3.47949 1.85487 1.82418 1.85288 1.86856 1.82365 1.85749 1.86183 1.86266 3.37391 1.85313 1.84951 1.54969 1.73668 2.19278 1.94460 2.13526 1.86045 2.88070 1.83513 2.38413 1.89879 1.73390 1.92535 1.65968 2.91233 1.85207 2.00487 1.99571 1.74666 1.93466 1.91227 1.83150 1.75223 1.93726 1.76468 1.82607 1.88981 1.83356 1.49747 1.70176 2.15508 1.89609 2.18132 1.82918 1.88933 1.89756 1.84505 1.90048 1.92607 2.04015 1.85474 2.14306 1.91896 1.72277 1.76079 2.22922 1.93888 1.47352 1.86189 2.14880 1.74187 1.73222 1.91980 1.83619 2.89096 1.77135 1.76613 1.85012 1.94096 1.78399 1.83742 1.77289 1.83787 1.82886 1.36444 2.60906 1.77114 1.77748 1.95345 1.85928 2.81331 3.17883 2.99706 2.97607 3.09494 3.01780 3.04551 3.00516 3.11426 2.95786 3.20608 3.15668 3.05012 3.18837 3.10173 3.00865 3.03319 3.08890 3.05096 3.18048 3.21430 3.21350 3.15073 3.15753 3.05749 3.15076 3.28008 2.83228 3.27352 3.05544 2.96935 3.14421 3.24644 3.33066 2.91998 0.38218 -1.52482 -1.18399 -3.09099 2.68015 0.77316 1.41823 -0.36175 -0.52465 -2.30463 -2.55619 1.94702 -2.42853 -1.08248 0.92605 -0.70716 0.63889 2.64742 1.55388 2.89993 -1.37473 0.23598 -1.72631 1.45718 3.08574 -0.46773 -0.76741 -2.89806 1.29497 -0.76633 1.39840 -2.70493 1.73158 -2.38687 -0.20703 -2.84623 -0.68149 1.49835 2.54160 0.37715 -1.57040 -2.11670 -0.28579 -0.11054 1.72037 1.65587 -2.79641 -2.77243 1.18226 -0.53475 2.29294 -2.09696 0.21528 2.10857 -1.75988 0.13341 2.60674 0.04757 -2.19391 -1.70996 2.01406 -0.22743 0.28951 -2.26966 1.77204 3.11450 1.08710 0.99294 -1.03446 -0.89790 -2.92530 2.90946 0.97778 1.32011 -0.61157 -1.56811 2.78340 1.18495 -0.68940 2.99008 1.11572 -0.46061 -2.33496 -0.60398 -2.50148 0.96880 -0.91166 1.10612 1.05789 3.07567 -1.18090 0.70780 3.10008 -1.29440 -1.35439 0.53609 0.64969 2.54018 0.92566 3.04651 -1.41729 2.98929 -1.17305 0.64633 -2.62192 1.76192 1.38649 -0.51286 -0.37922 -2.27857 3.00955 -1.00447 0.95712 2.09201 0.71620 -1.24795 -1.85195 3.05542 1.09127 0.15886 -1.21695 3.10209 -0.08069 1.90523 2.97932 0.38066 -1.59431 -1.44367 2.24085 0.26589 0.00000 0.00001 -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 -0.00001 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0.00025 0.00015 0.00011 0.00006 0.00010 0.00006 0.00001 -0.00010 -0.00014 -0.00019 -0.00048 -0.00053 -0.00025 -0.00030 -0.00012 -0.00017 -0.00041 -0.00029 -0.00023 -0.00011 -0.00057 -0.00045 -0.00013 -0.00010 -0.00045 -0.00042 -0.00003 0.00001 -0.00035 -0.00011 -0.00047 0.00009 0.00010 0.00010 0.00011 0.00001 -0.00010 -0.00008 -0.00019 0.00002 -0.00003 0.00006 0.00001 -0.00045 -0.00020 -0.00030 -0.00053 -0.00028 -0.00038 0.00003 0.00011 -0.00020 -0.00011 -0.00038 -0.00030 0.00058 0.00070 0.00091 -0.00019 -0.00045 -0.00040 -0.00011 -0.00037 -0.00032 0.00014 -0.00012 -0.00007 -0.00055 -0.00080 0.00021 0.00021 0.00030 0.00005 0.00005 0.00015 3.44775 3.38616 1.86130 1.82351 1.83581 1.84720 3.48198 1.85209 1.85884 3.38376 3.27905 3.37510 1.82466 1.86675 3.35882 3.37254 3.40273 3.32079 1.82484 3.37087 1.82486 1.85924 3.27100 1.84963 3.33589 1.82421 1.97324 1.96237 1.93258 2.80075 2.83485 1.86555 1.82533 2.92527 3.30443 1.86657 3.45039 3.32411 1.82316 1.86006 3.47930 1.85489 1.82419 1.85290 1.86855 1.82366 1.85752 1.86182 1.86264 3.37404 1.85313 1.84952 1.54982 1.73678 2.19256 1.94447 2.13548 1.86035 2.88075 1.83518 2.38379 1.89874 1.73379 1.92542 1.66013 2.91249 1.85200 2.00519 1.99580 1.74663 1.93457 1.91204 1.83146 1.75224 1.93743 1.76449 1.82609 1.88982 1.83335 1.49742 1.70171 2.15527 1.89614 2.18118 1.82925 1.88935 1.89755 1.84504 1.90052 1.92604 2.04020 1.85475 2.14280 1.91914 1.72302 1.76057 2.22931 1.93856 1.47347 1.86203 2.14885 1.74191 1.73224 1.91957 1.83618 2.89099 1.77115 1.76609 1.85007 1.94104 1.78399 1.83731 1.77274 1.83787 1.82885 1.36466 2.60904 1.77118 1.77738 1.95361 1.85919 2.81338 3.17897 2.99732 2.97601 3.09496 3.01777 3.04559 3.00500 3.11402 2.95761 3.20592 3.15667 3.05040 3.18803 3.10165 3.00855 3.03333 3.08896 3.05091 3.18044 3.21434 3.21345 3.15091 3.15731 3.05753 3.15094 3.27998 2.83260 3.27368 3.05581 2.96935 3.14415 3.24635 3.33089 2.92010 0.38219 -1.52477 -1.18409 -3.09105 2.67984 0.77288 1.41816 -0.36177 -0.52460 -2.30453 -2.55602 1.94723 -2.42878 -1.08241 0.92622 -0.70728 0.63909 2.64772 1.55373 2.90009 -1.37446 0.23589 -1.72634 1.45739 3.08614 -0.46770 -0.76852 -2.89871 1.29395 -0.76631 1.39858 -2.70490 1.73110 -2.38719 -0.20749 -2.84627 -0.68138 1.49833 2.54211 0.37804 -1.56966 -2.11683 -0.28619 -0.11060 1.72004 1.65585 -2.79670 -2.77107 1.18372 -0.53333 2.29332 -2.09659 0.21532 2.10859 -1.75961 0.13366 2.60690 0.04769 -2.19385 -1.70986 2.01412 -0.22742 0.28941 -2.26980 1.77184 3.11402 1.08656 0.99269 -1.03477 -0.89802 -2.92547 2.90905 0.97749 1.31988 -0.61168 -1.56868 2.78294 1.18482 -0.68950 2.98962 1.11530 -0.46064 -2.33496 -0.60433 -2.50159 0.96833 -0.91157 1.10622 1.05799 3.07578 -1.18089 0.70770 3.10000 -1.29459 -1.35437 0.53606 0.64976 2.54019 0.92521 3.04631 -1.41759 2.98876 -1.17333 0.64596 -2.62189 1.76203 1.38629 -0.51298 -0.37960 -2.27887 3.01014 -1.00377 0.95802 2.09182 0.71574 -1.24836 -1.85206 3.05505 1.09095 0.15900 -1.21707 3.10202 -0.08124 1.90443 2.97953 0.38086 -1.59400 -1.44362 2.24090 0.26603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001734 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.925341e-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 4 5 6 6 6 6 8 9 10 10 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 29 29 32 32 35 35 38 38 40 41 41 33 42 43 45 10 12 41 5 8 30 34 26 7 9 28 37 14 12 11 43 13 15 39 46 35 23 18 19 25 38 32 21 22 25 23 24 46 29 27 28 44 30 31 33 34 36 37 39 40 41 42 44 1.8245 1.7918 0.985 0.9649 0.9715 0.9775 1.8427 0.9801 0.9837 1.7907 1.7352 1.7859 0.9656 0.9878 1.7773 1.7847 1.8006 1.7573 0.9657 1.7836 0.9657 0.9839 1.7309 0.9788 1.7651 0.9653 1.0442 1.0384 1.0227 1.482 1.5002 0.9872 0.9659 1.548 1.7487 0.9878 1.826 1.7589 0.9648 0.9843 1.8413 0.9816 0.9653 0.9805 0.9888 0.965 0.9829 0.9852 0.9857 1.7854 0.9806 0.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 33 33 33 42 42 43 12 5 5 5 8 8 30 4 7 7 7 9 9 28 2 2 11 3 3 9 8 8 8 15 15 39 18 18 19 21 21 22 16 16 16 21 21 24 5 5 5 27 27 28 24 24 30 4 19 19 33 15 15 36 18 18 39 3 3 3 40 40 42 14 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 46 42 43 45 43 45 45 41 8 30 34 30 34 34 26 9 28 37 28 37 37 11 43 43 9 13 13 15 39 46 39 46 46 19 25 25 22 25 25 21 24 46 24 46 46 27 28 44 28 44 44 30 31 31 29 33 34 34 36 37 37 39 40 40 40 42 44 42 44 44 23 88.7907 99.5047 125.6369 111.4175 122.3412 106.5962 165.0522 105.1452 136.6006 108.7926 99.345 110.3144 95.0929 166.8644 106.1159 114.8707 114.346 100.0765 110.8481 109.5651 104.9373 100.3952 110.9967 101.1089 104.6261 108.2783 105.0553 85.799 97.5034 123.4768 108.638 124.9805 104.8045 108.2507 108.7221 105.7135 108.8897 110.3556 116.8921 106.269 122.7884 109.948 98.7076 100.8859 127.7248 111.0899 84.4264 106.6786 123.1173 99.8021 99.2487 109.9966 105.2061 165.6397 101.491 101.1915 106.004 111.2087 102.215 105.2764 101.5792 105.3024 104.7859 78.1768 149.488 101.4791 101.842 111.9244 106.5291 161.1906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 14 17 17 20 23 17 6 1 4 6 14 38 1 1 26 4 6 14 17 17 20 23 17 6 1 4 6 14 38 1 1 8 9 15 18 19 21 24 25 28 33 34 37 39 40 42 43 44 8 9 15 18 19 21 24 25 28 33 34 37 39 40 42 43 14 12 35 38 32 23 29 20 26 32 32 35 38 41 41 10 41 14 12 35 38 32 23 29 20 26 32 32 35 38 41 41 10 2 4 3 1 3 1 1 4 3 5 3 2 6 2 4 3 8 2 4 3 1 3 1 1 4 3 5 3 2 6 2 4 3 -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 -2 182.1335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.719 170.5161 177.3269 172.907 174.4947 172.1832 178.4342 169.4728 183.6951 180.8644 174.7588 182.6804 177.7161 172.3829 173.7888 176.981 174.8069 182.2281 184.1657 184.1203 180.5234 180.9133 175.1815 180.5253 187.9348 162.2776 187.5589 175.0636 170.1314 180.1497 186.0074 190.8327 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 33 33 42 42 45 45 42 42 43 43 45 45 33 33 33 43 43 43 45 45 45 41 41 12 12 12 8 30 34 5 5 5 30 30 30 34 34 34 5 8 34 5 5 8 8 30 30 4 4 4 7 7 28 28 37 37 7 7 7 9 9 9 37 37 37 7 7 9 9 28 28 8 8 39 39 46 46 8 8 15 15 46 46 8 15 39 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 46 46 16 21 24 5 5 5 27 27 27 28 28 28 24 31 18 18 18 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 38 38 38 38 38 10 10 10 10 10 10 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 12 12 41 41 41 5 5 5 14 14 14 14 14 14 14 14 14 30 30 30 32 32 32 32 32 32 26 26 26 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 46 46 46 20 20 20 20 32 32 32 32 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 46 46 46 41 41 41 41 41 41 41 41 41 30 30 41 41 41 41 41 2 11 2 11 2 11 19 34 19 34 19 34 3 40 44 3 40 44 3 40 44 9 13 40 42 44 26 26 26 15 39 46 15 39 46 15 39 46 29 29 29 19 33 19 33 19 33 27 28 44 3 13 3 13 3 13 5 27 44 5 27 44 5 27 44 15 36 15 36 15 36 36 37 36 37 36 37 18 40 18 40 18 40 23 23 23 21 22 21 22 33 34 33 34 39 40 39 40 16 24 46 16 24 46 30 31 30 31 30 31 14 14 14 3 40 42 3 40 42 3 40 42 4 4 3 42 44 3 42 21.8971 -87.3656 -67.8379 -177.1006 153.5615 44.2988 81.2587 -20.7266 -30.0605 -132.0458 -146.4588 111.556 -139.1443 -62.0214 53.0588 -40.5172 36.6056 151.6859 89.0309 166.1538 -78.766 13.5205 -98.9103 83.49 176.8 -26.7988 -43.9691 -166.0465 74.1964 -43.9074 80.1227 -154.9814 99.2122 -136.7577 -11.8617 -163.0768 -39.0468 85.8492 145.6231 21.6092 -89.9771 -121.2781 -16.3748 -6.3335 98.5698 94.8744 -160.2224 -158.8487 67.7387 -30.639 131.3756 -120.1467 12.3346 120.8123 -100.8335 7.6441 149.3553 2.7258 -125.7019 -97.9735 115.3969 -13.0307 16.5875 -130.042 101.5303 178.4476 62.286 56.8911 -59.2704 -51.4458 -167.6073 166.6997 56.0228 75.6367 -35.0401 -89.8463 159.4768 67.8929 -39.4996 171.3188 63.9263 -26.3911 -133.7836 -34.6055 -143.3241 55.5079 -52.2345 63.376 60.6125 176.223 -67.6605 40.5539 177.6216 -74.1639 -77.6008 30.7158 37.2248 145.5414 53.0362 174.5522 -81.2049 171.2734 -67.2106 37.0322 -150.2248 100.9505 79.4398 -29.3849 -21.7277 -130.5525 172.4346 -57.5521 54.8389 119.8633 41.0351 -71.5024 -106.1092 175.0627 62.5252 9.1021 -69.7261 177.7364 -4.6231 109.1615 170.7026 21.8102 -91.347 -82.7162 128.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0493411823 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 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3.269699 3.593622 6.057486 6.410661 6.844118 7.461956 8.982149 4.618308 4.659899 4.038681 7.063050 7.363501 7.659366 8.020176 7.743421 5.581606 5.142118 5.391941 5.860171 7.314486 6.522631 7.111338 3.483791 2.512276 3.969028 8.520869 9.168488 8.002573 5.039082 5.679318 4.349485 3.416409 2.447799 1.563402 3.759635 0.000000 6.420277 5.846188 5.346440 3.037054 3.683232 4.928840 5.817310 2.158819 5.047841 6.664775 7.342697 5.548747 5.160503 0.978777 1.594228 2.484968 3.943983 3.512122 4.058405 3.482460 2.712698 3.790471 1.825961 2.234058 3.561541 5.002857 5.895760 4.899788 3.434751 3.171757 4.108030 4.602798 5.224067 3.948840 3.269020 3.739447 3.767255 3.346727 2.428246 3.833144 5.114039 5.547378 6.504051 4.957222 7.342966 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:-1.7085,-3.1936,1.177;-3.3635,-2.0113,-1.055;2.0948,-2.5188,-1.0814;.3155,.8373,1.6041;1.0464,.2461,1.8813;4.1018,-.5089,-.013;5.0326,-.7315,.1148;.523,1.0842,.6748;3.7439,-1.179,-.6444;-3.4444,-2.9738,-.9509;-4.3674,-3.1212,-.7084;2.8828,-2.3484,-1.634;2.5403,-1.892,-2.4131;.8466,1.6984,-.9866;1.8025,1.9314,-.9913;-.9435,4.6463,-.6739;-2.537,-.1905,-.8491;-1.5966,-.3985,-1.2527;-2.408,-.2689,.1783;-3.1172,2.2555,-1.3854;-2.3668,2.8248,-1.09;-3.1893,2.3917,-2.3389;-.991,3.7051,-.4652;-.9676,3.6385,.5201;-2.7764,.7773,-1.077;2.3204,-.998,2.0178;2.7184,-1.3495,2.8234;3.0593,-.8183,1.3928;-.813,3.2678,2.2325;-.3905,2.3844,2.1652;-1.6841,3.1034,2.6146;-2.0654,-.4756,1.6242;-1.9015,-1.442,1.6498;-1.1758,-.0469,1.6738;3.5594,2.0584,-.8774;3.9565,2.195,-1.7463;3.8172,1.1468,-.6152;-.2157,-.6847,-1.7082;.2327,.1748,-1.5321;.1561,-1.3044,-1.0379;.7633,-2.4488,.1906;-.0707,-2.8075,.5612;-2.3666,-3.2381,.4455;1.2192,-1.9891,.9246;-1.8797,-3.9523,1.7482;.3239,2.5234,-.922; 0.2867159 0.2550775 0.1831073 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= 527 522 523 527 527 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= 1.10D-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= 527 527 527 527 527 MxSgAt= 46 MxSgA2= 46. 1 -4.98878872e-01 -5.57481767e-01 -3.13546178e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.001747551 -0.000412284 0.000269660 0.004473612 -0.001241412 -0.002732563 -0.000527518 0.003909999 -0.000083397 0.001564481 0.001736567 -0.000077788 -0.001284423 -0.001027364 0.001616739 0.001181383 0.000958036 -0.000261462 0.000596338 -0.001760986 0.001926203 0.000118913 -0.001450975 -0.000856137 -0.000668584 -0.000158591 0.000026311 -0.001407451 -0.001641825 0.001696002 -0.002193312 0.002769260 -0.000496346 -0.000552111 -0.002220119 0.001573342 -0.000026037 -0.001183539 -0.003266249 -0.000741933 -0.000090192 -0.000198430 -0.000154871 0.000649216 -0.000412408 0.001950564 -0.000685002 -0.001786304 -0.001176178 0.001055229 -0.000412319 0.000068242 0.002758861 -0.000912772 -0.000566318 -0.001608023 -0.003012651 0.000468459 0.001633302 -0.000688929 0.001728471 -0.000715536 0.000828714 -0.000497946 -0.000720300 -0.002926491 -0.001427402 -0.000640661 0.000472993 0.000546477 0.000017324 0.000517360 -0.002475738 -0.000308277 0.002109027 0.000168790 0.002474022 -0.001644819 -0.000228642 0.000610497 0.002639045 0.000373500 -0.002257354 -0.000438139 0.002289299 -0.000649359 -0.000348958 -0.003026796 -0.001402237 0.001967187 0.000210057 0.003410835 -0.000297084 0.000665345 0.002344136 0.001504509 -0.001670724 -0.000161203 0.001128536 0.001117673 -0.000322769 0.000507599 0.002000230 -0.000112219 -0.000215407 0.000395378 -0.002133804 -0.001570087 -0.001582642 0.000237229 0.002048425 -0.001620485 -0.002512260 -0.000444146 0.001034665 -0.000249260 0.000293398 -0.000852279 -0.000536743 0.001172032 -0.001020877 -0.002237955 -0.000650415 -0.000046255 0.001285519 -0.000113803 -0.001148060 0.000220611 -0.000973473 0.001838028 0.000325229 0.001585147 -0.001107437 0.001218329 0.002059152 0.001466561 0.000826047 -0.001120804 0.004473612 0.001475713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.66890062974 -1147.66890105395 -0.000000424209 -1147.66890105350 0.000000000442 -1147.66890105927 -0.000000005769 -1147.66890105943 -0.000000000156 -1147.66890106 5 1.143710552325e+03 -5.611694426932e+03 1.861108704210e+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) PT49116.700S Tue Nov 5 16:26:01 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 -0.760182 0.338759 0.380744 -0.772729 0.398447 -0.753075 0.340522 0.414071 0.438070 -0.646268 0.324007 -0.664309 0.302094 -0.901096 0.506197 0.344370 -0.747391 0.466972 0.479550 -0.744366 0.443848 0.324326 -0.766410 0.436992 0.550666 -0.769093 0.348315 0.404788 -0.673555 0.375644 0.304154 -0.730951 0.380399 0.394663 -0.749778 0.319945 0.426847 -0.730875 0.389196 0.390183 -0.809724 0.425938 0.413361 0.396903 0.357954 0.401876 1.00000 -19.17042 -19.13683 -19.13500 -19.13473 -19.13412 -19.13364 -19.13270 -19.13050 -19.12757 -19.12633 -19.12597 -19.12564 -19.12188 -19.12154 -19.12117 -1.07523 -1.03395 -1.03135 -1.02907 -1.02488 -1.02189 -1.02033 -1.01871 -1.01747 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1.41345 1.42108 1.42490 1.43395 1.44010 1.44928 1.46296 1.46577 1.46968 1.47888 1.49130 1.51751 1.52237 1.52796 1.53920 1.55596 1.56695 1.57837 1.58622 1.58979 1.60501 1.60642 1.61361 1.61531 1.62543 1.62894 1.63799 1.64710 1.65431 1.66449 1.67582 1.67896 1.69159 1.69618 1.71012 1.71675 1.71990 1.73089 1.75604 1.76253 1.77160 1.79245 1.80447 1.81025 1.81852 1.82173 1.85263 1.86450 1.87761 1.89707 1.92248 2.01071 2.01755 2.01909 2.02942 2.03591 2.05151 2.05538 2.05816 2.06416 2.17672 2.19157 2.21946 2.22816 2.23684 2.25706 2.27536 2.28446 2.30043 2.32024 2.34126 2.34664 2.35858 2.37601 2.38524 2.39151 2.39734 2.40168 2.41110 2.42466 2.44959 2.50649 2.53126 2.55100 2.56018 2.56770 2.58824 2.59063 2.60790 2.61496 2.61805 2.63440 2.68892 2.69008 2.70158 2.71625 2.72505 2.73347 2.73560 2.74353 2.75309 2.76065 2.77044 2.79074 2.79714 2.81796 2.82590 2.84553 2.87337 2.87780 2.89879 2.92858 2.94802 3.00200 3.07070 3.07454 3.07476 3.07743 3.09125 3.09327 3.10081 3.10830 3.11190 3.11311 3.11969 3.12624 3.13683 3.13983 3.14109 3.14394 3.14825 3.15341 3.15529 3.16059 3.17309 3.17708 3.18271 3.18671 3.19458 3.20574 3.21350 3.22678 3.27121 3.28881 3.29662 3.29892 3.30441 3.30551 3.31235 3.31758 3.32150 3.32274 3.32881 3.34044 3.34373 3.35060 3.35964 3.37734 3.51054 3.65686 3.68508 3.69110 3.70047 3.70315 3.70983 3.71272 3.72306 3.72708 3.74763 3.75547 3.76202 3.78682 3.79655 3.87237 3.89864 3.90184 3.90525 3.91190 3.91677 3.92642 3.93532 3.93830 3.94725 3.95796 3.96042 3.97284 3.98135 3.99113 4.00986 4.98250 4.99005 4.99992 5.00205 5.00801 5.01776 5.02841 5.03357 5.03586 5.04459 5.07172 5.08548 5.08823 5.16989 5.27828 5.37072 5.38039 5.38560 5.39179 5.39924 5.40705 5.44576 5.45314 5.45729 5.47284 5.49204 5.49230 5.53738 5.56186 5.63851 5.64267 5.64905 5.65670 5.66269 5.66321 5.66570 5.67247 5.67696 5.70739 5.72617 5.73338 5.75166 5.76411 5.77789 5.81103 49.86136 49.86796 49.87967 49.89258 49.89894 49.90614 49.91731 49.92201 49.92539 49.93213 49.93888 49.95601 49.96648 49.97127 50.00330 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 -0.758196 0.358493 0.387971 -0.785741 0.418996 -0.750119 0.342834 0.408094 0.436404 -0.680992 0.323482 -0.685141 0.308045 -0.890675 0.480549 0.347341 -0.770249 0.502129 0.497612 -0.742252 0.434908 0.326933 -0.750537 0.424028 0.557975 -0.758427 0.363894 0.391484 -0.698967 0.390067 0.309949 -0.717242 0.371421 0.379285 -0.753473 0.325765 0.420143 -0.720598 0.391536 0.363874 -0.804478 0.437651 0.407069 0.388598 0.359534 0.411023 1.00000 -3.49593534e-01 -8.23421051e-02 -1.63241908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8886 -0.2093 -0.4149 1.0028 -45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212 22.6697 -6.1821 -16.4876 0.8806 3.2277 -31.4212 76.0711 52.4817 -0.5104 -108.1706 -65.1673 -15.2110 21.5561 3.7369 9.2702 -9.6593 -2178.7112 -2341.6462 -1046.8683 212.9886 70.9279 90.4226 -459.4313 49.6550 -185.5885 -902.3137 -551.4473 -613.9715 -192.2440 -59.0683 -87.8618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6689011 6.018E-9 1.186E-5 -16.7278894,4.1391917,12.5886977,-19.0358771,-11.1752824,-8.0424232 C01 [X(H31O15)] -0.2110423 0.1866696 -0.276151 -0.000035053 0.000007899 -0.000016985 0.000007058 0.000000488 -0.000004986 0.000001554 -0.000002948 0.000000925 -0.000024289 0.000036821 -0.000007986 0.000015130 -0.000049617 -0.000013999 -0.000002451 -0.000010695 0.000010730 -0.000004018 -0.000005640 -0.000007767 0.000000946 0.000001744 0.000016369 0.000000111 0.000003480 -0.000001473 -0.000009059 0.000006292 -0.000023374 -0.000001300 -0.000009108 -0.000006682 -0.000008755 -0.000008881 -0.000005555 0.000002068 0.000000124 -0.000007827 0.000011554 -0.000008220 -0.000004290 -0.000004298 0.000006079 0.000003266 0.000004705 0.000002989 0.000005877 -0.000019699 -0.000001581 -0.000018391 0.000011294 -0.000008475 0.000001113 0.000015952 0.000014713 0.000026120 -0.000000529 -0.000011260 0.000005001 0.000015389 -0.000001108 0.000004076 0.000012214 0.000008463 0.000000195 -0.000015040 0.000013662 -0.000006857 0.000005406 -0.000001906 0.000017318 0.000004945 0.000000226 0.000000803 -0.000022537 0.000007747 0.000012582 -0.000012007 0.000000874 -0.000003039 0.000009493 0.000011007 -0.000011227 -0.000005190 0.000017803 0.000010930 0.000014535 -0.000022218 0.000014969 -0.000004955 0.000000944 -0.000000099 0.000005609 0.000009020 0.000000110 -0.000009651 0.000002588 -0.000006167 -0.000003313 -0.000004001 -0.000001539 0.000008067 -0.000009013 -0.000000534 0.000009004 0.000003609 0.000003826 -0.000012947 0.000012174 0.000008977 -0.000009669 -0.000015703 0.000000839 0.000002512 0.000008957 -0.000001281 0.000003587 0.000010357 -0.000022690 0.000004994 -0.000007892 -0.000005097 -0.000008000 -0.000014718 -0.000009844 0.000019378 -0.000020457 0.000020892 0.000004942 0.000009980 0.000012389 0.000009787 0.000000057 -0.000002048 0.000012521 0.000015342 0.000012430 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:-2.9898,2.0094,1.2318;-2.9957,2.0661,-1.7875;-2.1471,-2.3845,1.2986;1.3391,.6853,1.0452;1.0586,.2448,1.8745;.5184,-3.3537,2.3781;.579,-4.0375,3.0571;1.3284,-.0223,.362;-.3801,-3.4439,1.9776;-3.8679,2.1764,-1.3741;-4.1521,3.0643,-1.6258;-1.9706,-3.3439,1.2369;-1.8754,-3.514,.2911;1.4568,-1.2461,-.9526;1.9013,-2.0201,-.5387;3.8298,.4381,-2.8302;-1.0576,1.5468,-1.9087;-1.1458,.5446,-1.6288;-.78,2.0417,-1.039;.8843,1.7447,-3.5811;1.6812,1.3184,-3.1839;.6966,1.2478,-4.3879;3.0176,.5829,-2.329;3.2674,1.1389,-1.5518;-.2965,1.6239,-2.5874;.2661,-.7295,3.1443;.2891,-.587,4.0982;.4167,-1.6912,2.9986;3.4947,2.0088,-.04;2.7641,1.6119,.4817;3.2507,2.9359,-.1527;-.439,2.606,.3086;-1.2798,2.4718,.7949;.1863,1.9207,.6509;2.4793,-3.3762,.4321;2.4319,-4.2041,-.0614;1.785,-3.4472,1.1243;-1.2152,-.8465,-1.1225;-.2619,-1.0927,-1.0895;-1.4871,-.7664,-.1784;-2.0114,-.5596,1.5157;-2.4286,.3275,1.4904;-3.4169,2.1146,.3505;-1.2509,-.4923,2.128;-3.5518,2.4695,1.867;2.1085,-.7705,-1.5068; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF196 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:-2.9898,2.0094,1.2318;-2.9957,2.0661,-1.7875;-2.1471,-2.3845,1.2986;1.3391,.6853,1.0452;1.0586,.2448,1.8745;.5184,-3.3537,2.3781;.579,-4.0375,3.0571;1.3284,-.0223,.362;-.3801,-3.4439,1.9776;-3.8679,2.1764,-1.3741;-4.1521,3.0643,-1.6258;-1.9706,-3.3439,1.2369;-1.8754,-3.514,.2911;1.4568,-1.2461,-.9526;1.9013,-2.0201,-.5387;3.8298,.4381,-2.8302;-1.0576,1.5468,-1.9087;-1.1458,.5446,-1.6288;-.78,2.0417,-1.039;.8843,1.7447,-3.5811;1.6812,1.3184,-3.1839;.6966,1.2478,-4.3879;3.0176,.5829,-2.329;3.2674,1.1389,-1.5518;-.2965,1.6239,-2.5874;.2661,-.7295,3.1443;.2891,-.587,4.0982;.4167,-1.6912,2.9986;3.4947,2.0088,-.04;2.7641,1.6119,.4817;3.2507,2.9359,-.1527;-.439,2.606,.3086;-1.2798,2.4718,.7949;.1863,1.9207,.6509;2.4793,-3.3762,.4321;2.4319,-4.2041,-.0614;1.785,-3.4472,1.1243;-1.2152,-.8465,-1.1225;-.2619,-1.0927,-1.0895;-1.4871,-.7664,-.1784;-2.0114,-.5596,1.5157;-2.4286,.3275,1.4904;-3.4169,2.1146,.3505;-1.2509,-.4923,2.128;-3.5518,2.4695,1.867;2.1085,-.7705,-1.5068; Optimization 14H2OH3O CONF196 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/CONF196/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 4 5 6 6 6 6 8 9 10 10 12 14 14 14 15 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 26 29 29 32 32 35 35 38 38 40 41 41 33 42 43 45 10 12 41 5 8 30 34 26 7 9 28 37 14 12 11 43 13 15 39 46 35 23 18 19 25 38 32 21 22 25 23 24 46 29 27 28 44 30 31 33 34 36 37 39 40 41 42 44 1.8245 1.7918 0.985 0.9649 0.9715 0.9775 1.8427 0.9801 0.9837 1.7907 1.7352 1.7859 0.9656 0.9878 1.7773 1.7847 1.8006 1.7573 0.9657 1.7836 0.9657 0.9839 1.7309 0.9788 1.7651 0.9653 1.0442 1.0384 1.0227 1.482 1.5002 0.9872 0.9659 1.548 1.7487 0.9878 1.826 1.7589 0.9648 0.9843 1.8413 0.9816 0.9653 0.9805 0.9888 0.965 0.9829 0.9852 0.9857 1.7854 0.9806 0.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 33 33 33 42 42 43 12 5 5 5 8 8 30 4 7 7 7 9 9 28 2 2 11 3 3 9 8 8 8 15 15 39 18 18 19 21 21 22 16 16 16 21 21 24 5 5 5 27 27 28 24 24 30 4 19 19 33 15 15 36 18 18 39 3 3 3 40 40 42 14 1 1 1 1 1 1 3 4 4 4 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 46 42 43 45 43 45 45 41 8 30 34 30 34 34 26 9 28 37 28 37 37 11 43 43 9 13 13 15 39 46 39 46 46 19 25 25 22 25 25 21 24 46 24 46 46 27 28 44 28 44 44 30 31 31 29 33 34 34 36 37 37 39 40 40 40 42 44 42 44 44 23 88.7907 99.5047 125.6369 111.4175 122.3412 106.5962 165.0522 105.1452 136.6006 108.7926 99.345 110.3144 95.0929 166.8644 106.1159 114.8707 114.346 100.0765 110.8481 109.5651 104.9373 100.3952 110.9967 101.1089 104.6261 108.2783 105.0553 85.799 97.5034 123.4768 108.638 124.9805 104.8045 108.2507 108.7221 105.7135 108.8897 110.3556 116.8921 106.269 122.7884 109.948 98.7076 100.8859 127.7248 111.0899 84.4264 106.6786 123.1173 99.8021 99.2487 109.9966 105.2061 165.6397 101.491 101.1915 106.004 111.2087 102.215 105.2764 101.5792 105.3024 104.7859 78.1768 149.488 101.4791 101.842 111.9244 106.5291 161.1906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 14 17 17 20 23 17 6 1 4 6 14 38 1 1 26 4 6 14 17 17 20 23 17 6 1 4 6 14 38 1 1 26 8 9 15 18 19 21 24 25 28 33 34 37 39 40 42 43 44 8 9 15 18 19 21 24 25 28 33 34 37 39 40 42 43 44 14 12 35 38 32 23 29 20 26 32 32 35 38 41 41 10 41 14 12 35 38 32 23 29 20 26 32 32 35 38 41 41 10 41 2 4 3 1 3 1 1 4 3 5 3 2 6 2 4 3 8 2 4 3 1 3 1 1 4 3 5 3 2 6 2 4 3 8 -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 -2 182.1335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.719 170.5161 177.3269 172.907 174.4947 172.1832 178.4342 169.4728 183.6951 180.8644 174.7588 182.6804 177.7161 172.3829 173.7888 176.981 174.8069 182.2281 184.1657 184.1203 180.5234 180.9133 175.1815 180.5253 187.9348 162.2776 187.5589 175.0636 170.1314 180.1497 186.0074 190.8327 167.3024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 33 33 42 42 45 45 42 42 43 43 45 45 33 33 33 43 43 43 45 45 45 41 41 12 12 12 8 30 34 5 5 5 30 30 30 34 34 34 5 8 34 5 5 8 8 30 30 4 4 4 7 7 28 28 37 37 7 7 7 9 9 9 37 37 37 7 7 9 9 28 28 8 8 39 39 46 46 8 8 15 15 46 46 8 15 39 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 46 46 16 21 24 5 5 5 27 27 27 28 28 28 24 31 18 18 18 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 38 38 38 38 38 38 10 10 10 10 10 10 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 12 12 41 41 41 5 5 5 14 14 14 14 14 14 14 14 14 30 30 30 32 32 32 32 32 32 26 26 26 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 46 46 46 20 20 20 20 32 32 32 32 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 46 46 46 41 41 41 41 41 41 41 41 41 30 30 41 41 41 41 41 41 2 11 2 11 2 11 19 34 19 34 19 34 3 40 44 3 40 44 3 40 44 9 13 40 42 44 26 26 26 15 39 46 15 39 46 15 39 46 29 29 29 19 33 19 33 19 33 27 28 44 3 13 3 13 3 13 5 27 44 5 27 44 5 27 44 15 36 15 36 15 36 36 37 36 37 36 37 18 40 18 40 18 40 23 23 23 21 22 21 22 33 34 33 34 39 40 39 40 16 24 46 16 24 46 30 31 30 31 30 31 14 14 14 3 40 42 3 40 42 3 40 42 4 4 3 42 44 3 42 44 21.8971 -87.3656 -67.8379 -177.1006 153.5615 44.2988 81.2587 -20.7266 -30.0605 -132.0458 -146.4588 111.556 -139.1443 -62.0214 53.0588 -40.5172 36.6056 151.6859 89.0309 166.1538 -78.766 13.5205 -98.9103 83.49 176.8 -26.7988 -43.9691 -166.0465 74.1964 -43.9074 80.1227 -154.9814 99.2122 -136.7577 -11.8617 -163.0768 -39.0468 85.8492 145.6231 21.6092 -89.9771 -121.2781 -16.3748 -6.3335 98.5698 94.8744 -160.2224 -158.8487 67.7387 -30.639 131.3756 -120.1467 12.3346 120.8123 -100.8335 7.6441 149.3553 2.7258 -125.7019 -97.9735 115.3969 -13.0307 16.5875 -130.042 101.5303 178.4476 62.286 56.8911 -59.2704 -51.4458 -167.6073 166.6997 56.0228 75.6367 -35.0401 -89.8463 159.4768 67.8929 -39.4996 171.3188 63.9263 -26.3911 -133.7836 -34.6055 -143.3241 55.5079 -52.2345 63.376 60.6125 176.223 -67.6605 40.5539 177.6216 -74.1639 -77.6008 30.7158 37.2248 145.5414 53.0362 174.5522 -81.2049 171.2734 -67.2106 37.0322 -150.2248 100.9505 79.4398 -29.3849 -21.7277 -130.5525 172.4346 -57.5521 54.8389 119.8633 41.0351 -71.5024 -106.1092 175.0627 62.5252 9.1021 -69.7261 177.7364 -4.6231 109.1615 170.7026 21.8102 -91.347 -82.7162 128.3913 15.2342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00019 0.00021 0.00032 0.00038 0.00053 0.00065 0.00080 0.00090 0.00112 0.00132 0.00149 0.00160 0.00182 0.00220 0.00244 0.00277 0.00294 0.00298 0.00324 0.00373 0.00378 0.00433 0.00475 0.00494 0.00511 0.00523 0.00545 0.00572 0.00583 0.00602 0.00645 0.00667 0.00696 0.00728 0.00754 0.00758 0.00767 0.00787 0.00856 0.00875 0.00886 0.00922 0.00953 0.00980 0.01058 0.01071 0.01091 0.01123 0.01149 0.01176 0.01193 0.01215 0.01262 0.01263 0.01288 0.01305 0.01332 0.01384 0.01401 0.01417 0.01468 0.01496 0.01513 0.01564 0.01649 0.01682 0.01693 0.01764 0.01821 0.01839 0.01899 0.01948 0.02027 0.02064 0.02121 0.02271 0.02509 0.02705 0.02963 0.02999 0.03157 0.03295 0.03630 0.03810 0.03858 0.03957 0.04160 0.04315 0.04595 0.04800 0.04956 0.05113 0.05157 0.05353 0.05435 0.05724 0.06140 0.06775 0.07664 0.22053 0.27148 0.28895 0.32584 0.33890 0.36981 0.38722 0.39165 0.41102 0.41694 0.42107 0.42812 0.43895 0.44227 0.44564 0.44908 0.45428 0.45658 0.46326 0.46583 0.46881 0.47207 0.49202 0.52471 0.52494 0.52544 0.52552 0.52609 0.52666 0.52717 0.52750 0.52791 Angle between quadratic step and forces= 74.89 degrees. 1 2 3 0.00167325 0.00000603 0.00000000 0.00000470 0.00000163 0.00000163 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.44782 3.38608 1.86132 1.82349 1.83581 1.84718 3.48221 1.85211 1.85886 3.38397 3.27896 3.37494 1.82465 1.86672 3.35868 3.37259 3.40267 3.32080 1.82482 3.37060 1.82486 1.85927 3.27086 1.84962 3.33555 1.82420 1.97329 1.96230 1.93258 2.80059 2.83500 1.86554 1.82532 2.92526 3.30449 1.86658 3.45057 3.32391 1.82317 1.86008 3.47949 1.85487 1.82418 1.85288 1.86856 1.82365 1.85749 1.86183 1.86266 3.37391 1.85313 1.84951 1.54969 1.73668 2.19278 1.94460 2.13526 1.86045 2.88070 1.83513 2.38413 1.89879 1.73390 1.92535 1.65968 2.91233 1.85207 2.00487 1.99571 1.74666 1.93466 1.91227 1.83150 1.75223 1.93726 1.76468 1.82607 1.88981 1.83356 1.49747 1.70176 2.15508 1.89609 2.18132 1.82918 1.88933 1.89756 1.84505 1.90048 1.92607 2.04015 1.85474 2.14306 1.91896 1.72277 1.76079 2.22922 1.93888 1.47352 1.86189 2.14880 1.74187 1.73222 1.91980 1.83619 2.89096 1.77135 1.76613 1.85012 1.94096 1.78399 1.83742 1.77289 1.83787 1.82886 1.36444 2.60906 1.77114 1.77748 1.95345 1.85928 2.81331 3.17883 2.99706 2.97607 3.09494 3.01780 3.04551 3.00516 3.11426 2.95786 3.20608 3.15668 3.05012 3.18837 3.10173 3.00865 3.03319 3.08890 3.05096 3.18048 3.21430 3.21350 3.15073 3.15753 3.05749 3.15076 3.28008 2.83228 3.27352 3.05544 2.96935 3.14421 3.24644 3.33066 2.91998 0.38218 -1.52482 -1.18399 -3.09099 2.68015 0.77316 1.41823 -0.36175 -0.52465 -2.30463 -2.55619 1.94702 -2.42853 -1.08248 0.92605 -0.70716 0.63889 2.64742 1.55388 2.89993 -1.37473 0.23598 -1.72631 1.45718 3.08574 -0.46773 -0.76741 -2.89806 1.29497 -0.76633 1.39840 -2.70493 1.73158 -2.38687 -0.20703 -2.84623 -0.68149 1.49835 2.54160 0.37715 -1.57040 -2.11670 -0.28579 -0.11054 1.72037 1.65587 -2.79641 -2.77243 1.18226 -0.53475 2.29294 -2.09696 0.21528 2.10857 -1.75988 0.13341 2.60674 0.04757 -2.19391 -1.70996 2.01406 -0.22743 0.28951 -2.26966 1.77204 3.11450 1.08710 0.99294 -1.03446 -0.89790 -2.92530 2.90946 0.97778 1.32011 -0.61157 -1.56811 2.78340 1.18495 -0.68940 2.99008 1.11572 -0.46061 -2.33496 -0.60398 -2.50148 0.96880 -0.91166 1.10612 1.05789 3.07567 -1.18090 0.70780 3.10008 -1.29440 -1.35439 0.53609 0.64969 2.54018 0.92566 3.04651 -1.41729 2.98929 -1.17305 0.64633 -2.62192 1.76192 1.38649 -0.51286 -0.37922 -2.27857 3.00955 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3.05401 1.08917 0.15866 -1.21822 3.10012 -0.08967 1.89467 2.97922 0.38207 -1.59328 -1.44415 2.24189 0.26654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.008425 0.001677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.749670e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1459.2390004343 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) -0.0493440511 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.019762 0.000000 4.474457 5.481907 0.000000 4.530721 5.359199 4.651967 0.000000 4.462807 5.758895 4.185769 0.980093 0.000000 6.510281 7.685987 3.034655 4.331678 3.673423 0.000000 7.254903 8.573347 3.640932 5.189441 4.468359 0.965566 0.000000 4.850915 5.261143 4.305307 0.983664 1.559469 3.977273 4.893540 0.000000 6.091385 7.167750 2.169211 4.568919 3.960613 0.987827 1.561294 4.151642 0.000000 2.754914 0.971471 5.559336 5.932057 6.209302 7.993761 8.833094 5.903405 7.415268 0.000000 3.260286 1.536185 6.500880 6.553419 6.881407 8.890165 9.733911 6.596576 8.340797 0.965656 0.000000 5.449475 6.282179 0.977484 5.217741 4.739270 2.738078 3.208490 4.762497 1.757293 6.394626 7.349799 0.000000 5.712708 6.059150 1.537760 5.341909 5.024353 3.179849 3.734814 4.739354 2.255007 6.254930 7.220287 0.965674 0.000000 5.928047 5.611788 4.399009 2.781225 3.220851 4.051685 4.963861 1.800613 4.097609 6.343772 7.105805 4.576164 4.218280 0.000000 6.579859 6.499020 4.460676 3.184959 3.415191 3.492674 4.329887 2.265080 3.682897 7.182799 7.979797 4.460551 4.145370 0.983884 0.000000 8.091706 7.094074 7.793353 4.613352 5.463619 7.243555 8.078232 4.081521 7.477129 8.024792 8.488780 8.030489 7.609955 3.463095 3.874605 0.000000 3.716172 2.010198 5.189218 3.900151 4.526128 6.698811 7.649904 3.648376 6.361470 2.929226 3.458234 5.886152 5.578494 3.877612 4.832616 5.095575 0.000000 3.705198 2.400439 4.260454 3.653029 4.150007 5.832781 6.777043 3.225892 5.431420 3.183915 3.922579 4.900305 4.548740 3.230697 4.129307 5.119758 1.044222 0.000000 3.168684 2.338828 5.188820 3.267143 3.885629 6.517068 7.455298 3.266244 6.273041 3.108947 3.572282 5.966711 5.816795 3.977456 4.892645 5.199092 1.038405 1.650098 0.000000 6.184041 4.286605 7.074605 4.767753 5.660737 7.851048 8.808627 4.343655 7.708344 5.257445 5.561498 7.566822 7.089707 4.022596 4.946101 3.308674 2.570401 3.061543 3.052936 0.000000 6.464795 4.937879 6.961258 4.289821 5.208421 7.356351 8.297575 3.807230 7.319072 5.899507 6.285189 7.390238 6.933796 3.406683 4.265080 2.348765 3.029699 3.318007 3.343830 0.987202 0.000000 6.763891 4.589686 7.322274 5.499748 6.352549 8.184364 9.131019 4.957169 7.980618 5.547990 5.868499 7.735358 7.154261 4.312584 5.191006 3.591547 3.051725 3.391422 3.745095 0.965918 1.556940 0.000000 7.127614 6.217181 6.974088 3.769981 4.649891 6.625638 7.503591 3.234331 6.804816 7.131734 7.619527 7.281255 6.898633 2.770500 3.350614 0.965326 4.208645 4.222081 4.267808 2.732878 1.748661 3.173043 0.000000 6.903522 6.335784 7.060813 3.266231 4.173472 6.571480 7.433975 2.961529 6.838318 7.212559 7.665662 7.436969 7.175990 3.053794 3.587744 1.562610 4.358796 4.453748 4.178481 3.188171 2.282986 3.829415 0.987752 0.000000 4.689203 2.849812 5.881521 4.092855 4.862802 7.077854 8.042247 3.748194 6.821152 3.812167 4.226779 6.488966 6.097300 3.739394 4.722915 4.300166 1.022676 1.674858 1.675076 1.547978 2.088129 2.090322 3.483327 3.742857 0.000000 4.664790 6.540416 3.459594 2.749428 1.785941 2.745334 3.323926 3.061038 3.024329 6.778672 7.527783 3.933916 4.525517 4.297590 4.231339 7.053909 5.697887 5.138019 5.125806 7.192685 6.800159 7.799288 6.264978 5.878093 6.221510 0.000000 5.070426 7.243644 4.123516 3.470246 2.495786 3.265809 3.615778 3.919023 3.620269 7.407008 8.113023 4.570907 5.267481 5.225791 5.114125 7.847956 6.515319 6.011513 5.868935 8.047566 7.654914 8.691773 7.079735 6.616038 7.066017 0.964782 0.000000 5.331136 6.976292 3.153342 3.211615 2.328858 1.777335 2.352605 3.250858 2.179240 7.241373 8.054486 3.396154 3.988347 4.109954 3.850266 7.082182 6.061296 5.371519 5.627530 7.437489 6.991383 7.954629 6.349718 6.069739 6.534660 0.984315 1.563581 0.000000 6.607997 6.721765 7.274709 2.752397 3.565330 6.592527 7.392589 2.996619 6.986842 7.484360 7.880508 7.755660 7.710321 3.947179 4.361147 3.219408 4.942486 5.118817 4.389998 4.407196 3.694495 5.226134 2.738687 1.758936 4.583681 5.297321 5.842860 5.691810 0.000000 5.816143 6.207311 6.384164 1.790722 2.591848 5.770320 6.582020 2.178607 6.138780 6.909851 7.374609 6.895446 6.916415 3.454673 3.870077 3.671847 4.508112 4.569547 3.880452 4.478599 3.833458 5.302847 3.003904 2.147620 4.334345 4.337223 4.903080 4.770267 0.981556 0.000000 6.459039 6.515127 7.716785 3.186634 4.019646 7.309576 8.128323 3.565326 7.643496 7.262470 7.549065 8.284259 8.250839 4.620333 5.150956 3.707208 4.855332 5.217918 4.222789 4.332765 3.777245 5.225878 3.213634 2.277489 4.497946 5.763143 6.265252 6.274784 0.965317 1.546719 0.000000 2.777512 3.349853 5.366716 2.719046 3.204729 6.380945 7.261283 3.167732 6.276094 3.843595 4.211771 6.213535 6.286310 4.474692 5.253143 5.724905 2.533897 2.915813 1.500218 4.197930 4.283729 5.019070 4.795617 4.398961 3.061276 4.434385 5.008676 5.141432 3.994000 3.358253 3.733072 0.000000 1.824510 3.126957 4.958769 3.180067 3.404902 6.298893 7.137507 3.634680 6.099473 3.389763 3.802810 5.873261 6.036486 4.936147 5.663519 6.586772 2.866112 3.099423 1.948875 4.935753 5.092019 5.680320 5.638666 5.287786 3.622987 4.261195 4.767578 5.006539 4.868961 4.146104 4.651744 0.980503 0.000000 3.229948 4.011467 4.939471 1.735151 2.251003 5.559902 6.437728 2.272323 5.555144 4.538996 5.031188 5.719386 5.823789 3.770181 4.459465 5.252796 2.870269 2.977442 1.950437 4.292825 4.159725 5.109107 4.322764 3.867387 3.287529 3.639640 4.264197 4.314033 3.380930 2.601747 3.326768 0.988798 1.572803 0.000000 7.717187 8.032474 4.810107 4.262814 4.148520 2.762702 3.307336 3.546533 3.251009 8.624430 9.470519 4.522118 4.359148 2.738685 1.765099 5.197617 6.498001 5.723777 6.491589 6.698747 5.979267 6.913154 4.856718 4.994321 6.467074 4.388518 5.100658 3.698620 5.500196 4.996520 6.385956 6.657170 6.961436 5.776093 0.000000 8.347169 8.470772 5.111515 5.130811 5.042467 3.215000 3.631215 4.345623 3.555687 9.062129 9.931113 4.669815 4.376472 3.239619 2.297675 5.583031 6.975773 6.148784 7.091006 7.083180 6.388399 7.173078 5.329185 5.609573 6.913052 5.200038 5.914194 4.442862 6.303207 5.850821 7.187455 7.399754 7.686246 6.562334 0.965033 0.000000 7.251579 7.856887 4.076882 4.157277 3.836843 1.784698 2.353351 3.538317 2.327188 8.356027 9.231093 3.758661 3.754653 3.044086 2.194522 5.908880 6.497634 5.666077 6.433326 7.064570 6.425154 7.322046 5.448514 5.512870 6.620093 3.711273 4.388930 2.910074 5.834969 5.192960 6.672646 6.500225 6.673594 5.620958 0.982942 1.548326 0.000000 4.104562 3.477836 3.015809 3.683678 3.917011 4.641690 5.556125 3.058242 4.129669 4.029619 4.916592 3.517703 3.090291 2.707058 3.380982 5.478968 2.523997 1.482007 2.921954 4.143303 4.162392 4.324837 4.627709 4.921408 3.015433 4.518097 5.439281 4.512196 5.613154 4.944908 5.932260 3.817009 3.832969 3.573014 4.739796 5.069648 4.562181 0.000000 4.738497 4.235488 3.305386 3.206439 3.509699 4.212472 5.154891 2.404471 3.866385 4.875658 5.718647 3.660554 3.220628 1.730865 2.417154 4.702665 2.875952 1.937317 3.177364 3.946194 3.738361 4.156438 3.885705 4.201143 3.102392 4.282039 5.241369 4.187029 4.983212 4.352043 5.426404 3.958071 4.158540 3.508685 3.878574 4.241941 3.825493 0.985236 0.000000 3.457143 3.589991 2.288019 3.404725 3.423118 4.153496 5.043542 2.961911 3.611441 3.969651 4.885866 2.979963 2.814349 3.081560 3.630848 6.062403 2.920476 1.984675 3.020947 4.848459 4.839180 5.152240 5.170900 5.303032 3.596452 3.757063 4.634295 3.817494 5.704323 4.915803 6.012927 3.564910 3.387726 3.272428 4.787068 5.214434 4.426147 0.985675 1.561385 0.000000 2.763649 4.332906 1.842708 3.605157 3.193867 3.866546 4.602394 3.574100 3.345655 4.391291 5.252095 2.798496 3.201037 4.311861 4.654364 7.348614 4.131950 3.443307 3.848332 6.298592 6.264853 6.741852 6.432569 6.337231 4.954202 2.805042 3.458682 3.061942 6.271673 5.346967 6.533956 3.735023 3.200704 3.424867 5.410506 5.959267 4.785857 2.770565 3.183138 1.785396 0.000000 1.791835 3.753486 2.733274 3.810709 3.509231 4.798267 5.527526 3.938341 4.319351 3.700750 4.491258 3.708533 4.062219 4.851834 5.326948 7.605717 3.862626 3.379612 3.471882 6.221207 6.302443 6.720705 6.656847 6.508252 4.780665 3.333745 3.875923 3.800759 6.344560 5.443401 6.462036 3.247500 2.530122 3.174954 6.238929 6.824073 5.668946 3.110840 3.656183 2.206324 0.980633 0.000000 0.984967 2.179554 4.769964 5.014466 5.084186 7.035547 7.819279 5.204257 6.539546 1.783646 2.312617 5.715977 5.836148 6.061728 6.794805 8.089627 3.315505 3.397027 2.981452 5.839030 6.254279 6.334372 7.136411 7.017868 4.313798 5.427578 5.922721 6.016097 6.923392 6.202758 6.736826 3.018433 2.211898 3.620853 8.057287 8.619969 7.654558 3.972961 4.723830 3.507667 3.237954 2.338756 0.000000 3.175811 4.992070 2.251952 3.044193 2.437436 3.373419 4.096355 3.161058 3.080988 5.122091 5.929409 3.073024 3.590954 4.170076 4.402457 7.159767 4.526569 3.898668 4.083224 6.492818 6.331786 7.019780 6.264214 6.051142 5.255853 1.841269 2.502437 2.230750 5.785812 4.822621 6.100712 3.683555 3.250238 3.173288 5.010651 5.668667 4.353784 3.269874 3.419210 2.334615 0.978718 1.570235 3.827154 0.000000 0.964948 3.718522 5.085027 5.270654 5.119115 7.122968 7.798806 5.682510 6.711178 3.269699 3.593622 6.057486 6.410661 6.844118 7.461956 8.982149 4.618308 4.659899 4.038681 7.063050 7.363501 7.659366 8.020176 7.743421 5.581606 5.142118 5.391941 5.860171 7.314486 6.522631 7.111338 3.483791 2.512276 3.969028 8.520869 9.168488 8.002573 5.039082 5.679318 4.349485 3.416409 2.447799 1.563402 3.759635 0.000000 6.420277 5.846188 5.346440 3.037054 3.683232 4.928840 5.817310 2.158819 5.047841 6.664775 7.342697 5.548747 5.160503 0.978777 1.594228 2.484968 3.943983 3.512122 4.058405 3.482460 2.712698 3.790471 1.825961 2.234058 3.561541 5.002857 5.895760 4.899788 3.434751 3.171757 4.108030 4.602798 5.224067 3.948840 3.269020 3.739447 3.767255 3.346727 2.428246 3.833144 5.114039 5.547378 6.504051 4.957222 7.342966 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:-1.7085,-3.1936,1.177;-3.3635,-2.0113,-1.055;2.0948,-2.5188,-1.0814;.3155,.8373,1.6041;1.0464,.2461,1.8813;4.1018,-.5089,-.013;5.0326,-.7315,.1148;.523,1.0842,.6748;3.7439,-1.179,-.6444;-3.4444,-2.9738,-.9509;-4.3674,-3.1212,-.7084;2.8828,-2.3484,-1.634;2.5403,-1.892,-2.4131;.8466,1.6984,-.9866;1.8025,1.9314,-.9913;-.9435,4.6463,-.6739;-2.537,-.1905,-.8491;-1.5966,-.3985,-1.2527;-2.408,-.2689,.1783;-3.1172,2.2555,-1.3854;-2.3668,2.8248,-1.09;-3.1893,2.3917,-2.3389;-.991,3.7051,-.4652;-.9676,3.6385,.5201;-2.7764,.7773,-1.077;2.3204,-.998,2.0178;2.7184,-1.3495,2.8234;3.0593,-.8183,1.3928;-.813,3.2678,2.2325;-.3905,2.3844,2.1652;-1.6841,3.1034,2.6146;-2.0654,-.4756,1.6242;-1.9015,-1.442,1.6498;-1.1758,-.0469,1.6738;3.5594,2.0584,-.8774;3.9565,2.195,-1.7463;3.8172,1.1468,-.6152;-.2157,-.6847,-1.7082;.2327,.1748,-1.5321;.1561,-1.3044,-1.0379;.7633,-2.4488,.1906;-.0707,-2.8075,.5612;-2.3666,-3.2381,.4455;1.2192,-1.9891,.9246;-1.8797,-3.9523,1.7482;.3239,2.5234,-.922; 0.2867159 0.2550775 0.1831073 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= 1.10D-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 -1147.66890105942 -1147.66890106 1 1.143710533555e+03 -5.611694433441e+03 1.861108729489e+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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. 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= 6.27D+01 1.07D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.69D+00 1.13D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.62D-02 1.17D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.45D-05 4.49D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.37D-08 1.43D-05. 73 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.18D-11 4.35D-07. 6 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.77D-14 2.72D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.27D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 771 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.109 0.318 166.125 1.325 -4.052 163.551 155.091 0.587 154.095 0.999 -5.184 152.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17925S Tue Nov 5 17:04:59 2024 -19.17042 -19.13683 -19.13501 -19.13473 -19.13412 -19.13364 -19.13270 -19.13050 -19.12756 -19.12633 -19.12597 -19.12564 -19.12188 -19.12154 -19.12117 -1.07523 -1.03395 -1.03135 -1.02907 -1.02488 -1.02189 -1.02033 -1.01871 -1.01747 -1.01296 -1.01015 -1.00769 -1.00377 -0.99903 -0.99512 -0.57553 -0.56222 -0.55443 -0.55204 -0.54874 -0.54444 -0.54199 -0.54028 -0.53912 -0.53759 -0.53709 -0.53546 -0.53284 -0.53199 -0.52608 -0.52263 -0.44600 -0.44483 -0.44152 -0.43299 -0.42158 -0.41986 -0.41321 -0.41071 -0.40537 -0.39741 -0.39555 -0.38724 -0.38312 -0.37870 -0.36914 -0.34089 -0.33716 -0.33576 -0.33455 -0.33235 -0.33097 -0.33010 -0.32982 -0.32789 -0.32781 -0.32677 -0.32467 -0.32094 -0.31999 -0.00415 0.01970 0.02382 0.03916 0.05163 0.05579 0.06157 0.06770 0.07073 0.09002 0.09454 0.10012 0.10335 0.10813 0.11096 0.11576 0.12190 0.12927 0.13454 0.13796 0.14200 0.14693 0.14948 0.15088 0.15287 0.15700 0.16365 0.16702 0.17033 0.17363 0.17975 0.18544 0.18757 0.18873 0.19201 0.19319 0.19851 0.20461 0.20744 0.21331 0.21626 0.22276 0.22343 0.22932 0.23172 0.23477 0.23937 0.24216 0.24867 0.24938 0.25746 0.25979 0.26407 0.26486 0.26896 0.27082 0.27572 0.27701 0.27892 0.28060 0.28799 0.28938 0.29180 0.29757 0.29990 0.30363 0.30860 0.31182 0.31428 0.31828 0.32265 0.32474 0.33545 0.35456 0.35687 0.36168 0.37848 0.38656 0.39385 0.40721 0.41875 0.43519 0.43734 0.44770 0.45740 0.46726 0.48599 0.48982 0.49662 0.50118 0.50644 0.51520 0.52230 0.52603 0.53123 0.55025 0.55138 0.55550 0.56317 0.57118 0.57306 0.58071 0.58463 0.58800 0.60180 0.60731 0.61244 0.61462 0.62290 0.62464 0.64153 0.64701 0.64805 0.65515 0.66168 0.67758 0.69185 0.70117 0.70558 0.72664 0.73095 0.73988 0.92981 0.93800 0.94584 0.95059 0.95868 0.96290 0.97538 0.97944 0.98417 0.98689 0.99308 0.99927 1.00509 1.00933 1.01394 1.01610 1.04178 1.04357 1.04964 1.05237 1.05678 1.06265 1.06555 1.06976 1.07488 1.07916 1.08634 1.08717 1.09332 1.09897 1.10640 1.11057 1.11649 1.12091 1.12637 1.13072 1.14359 1.14799 1.15567 1.16328 1.17076 1.17496 1.17883 1.20959 1.22056 1.22219 1.22929 1.24614 1.26333 1.26781 1.28191 1.28416 1.29873 1.30753 1.31366 1.31582 1.31767 1.32165 1.32783 1.33596 1.34547 1.35324 1.35630 1.36312 1.36802 1.38001 1.38570 1.39140 1.39433 1.40115 1.41345 1.42108 1.42490 1.43396 1.44010 1.44928 1.46296 1.46577 1.46968 1.47888 1.49130 1.51751 1.52237 1.52796 1.53920 1.55596 1.56695 1.57837 1.58622 1.58979 1.60501 1.60642 1.61361 1.61531 1.62543 1.62894 1.63799 1.64710 1.65431 1.66449 1.67582 1.67896 1.69159 1.69618 1.71012 1.71675 1.71990 1.73089 1.75604 1.76253 1.77160 1.79245 1.80447 1.81025 1.81852 1.82173 1.85263 1.86450 1.87761 1.89707 1.92248 2.01071 2.01755 2.01909 2.02942 2.03591 2.05151 2.05538 2.05816 2.06416 2.17672 2.19157 2.21946 2.22816 2.23684 2.25706 2.27536 2.28446 2.30043 2.32024 2.34126 2.34664 2.35858 2.37601 2.38524 2.39151 2.39734 2.40168 2.41110 2.42466 2.44959 2.50649 2.53126 2.55100 2.56018 2.56770 2.58824 2.59063 2.60790 2.61496 2.61805 2.63440 2.68892 2.69008 2.70158 2.71625 2.72505 2.73347 2.73560 2.74353 2.75309 2.76065 2.77044 2.79074 2.79714 2.81796 2.82590 2.84553 2.87337 2.87780 2.89879 2.92858 2.94802 3.00200 3.07070 3.07454 3.07476 3.07743 3.09125 3.09327 3.10081 3.10830 3.11190 3.11311 3.11969 3.12624 3.13683 3.13983 3.14109 3.14394 3.14825 3.15341 3.15529 3.16059 3.17309 3.17708 3.18271 3.18671 3.19458 3.20574 3.21350 3.22678 3.27121 3.28881 3.29662 3.29892 3.30441 3.30551 3.31235 3.31758 3.32150 3.32274 3.32881 3.34044 3.34373 3.35060 3.35964 3.37734 3.51054 3.65686 3.68508 3.69110 3.70047 3.70315 3.70983 3.71272 3.72306 3.72708 3.74763 3.75547 3.76202 3.78682 3.79655 3.87237 3.89864 3.90184 3.90525 3.91190 3.91677 3.92642 3.93532 3.93830 3.94725 3.95796 3.96042 3.97284 3.98135 3.99113 4.00986 4.98250 4.99005 4.99992 5.00205 5.00801 5.01776 5.02841 5.03357 5.03586 5.04459 5.07172 5.08548 5.08823 5.16989 5.27828 5.37072 5.38039 5.38560 5.39179 5.39924 5.40705 5.44576 5.45314 5.45729 5.47284 5.49204 5.49230 5.53738 5.56186 5.63851 5.64267 5.64905 5.65670 5.66269 5.66321 5.66570 5.67247 5.67696 5.70739 5.72617 5.73338 5.75166 5.76411 5.77789 5.81103 49.86136 49.86796 49.87967 49.89258 49.89894 49.90614 49.91731 49.92201 49.92539 49.93213 49.93888 49.95601 49.96648 49.97127 50.00330 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 -0.758196 0.358493 0.387971 -0.785740 0.418996 -0.750118 0.342834 0.408093 0.436403 -0.680993 0.323482 -0.685140 0.308045 -0.890676 0.480549 0.347340 -0.770249 0.502129 0.497612 -0.742252 0.434908 0.326933 -0.750535 0.424027 0.557975 -0.758427 0.363894 0.391484 -0.698966 0.390067 0.309948 -0.717243 0.371422 0.379285 -0.753473 0.325765 0.420143 -0.720598 0.391536 0.363874 -0.804478 0.437651 0.407069 0.388598 0.359534 0.411023 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 0.008407 0.041349 0.029119 0.000982 0.010876 0.000896 0.787467 0.019589 0.020832 -0.003049 0.001049 0.033464 -0.007565 0.034812 0.021771 1.00000 -3.49592949e-01 -8.23418003e-02 -1.63242192e-01 1.67108689e+02 3.17985912e-01 1.66125341e+02 1.32493678e+00 -4.05243827e+00 1.63551264e+02 -0.0009 0.0003 0.0010 5.1996 10.9745 13.6204 28.4149 31.2519 35.3621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2726 31.2105 35.1144 39.6354 42.4847 50.3639 53.0650 55.7272 61.6964 63.3661 68.7060 75.6602 80.0009 84.8129 84.9796 94.1534 101.1286 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF196/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 CONF196 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 1459.2390004343 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) -0.0493440511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019762 0.000000 4.474457 5.481907 0.000000 4.530721 5.359199 4.651967 0.000000 4.462807 5.758895 4.185769 0.980093 0.000000 6.510281 7.685987 3.034655 4.331678 3.673423 0.000000 7.254903 8.573347 3.640932 5.189441 4.468359 0.965566 0.000000 4.850915 5.261143 4.305307 0.983664 1.559469 3.977273 4.893540 0.000000 6.091385 7.167750 2.169211 4.568919 3.960613 0.987827 1.561294 4.151642 0.000000 2.754914 0.971471 5.559336 5.932057 6.209302 7.993761 8.833094 5.903405 7.415268 0.000000 3.260286 1.536185 6.500880 6.553419 6.881407 8.890165 9.733911 6.596576 8.340797 0.965656 0.000000 5.449475 6.282179 0.977484 5.217741 4.739270 2.738078 3.208490 4.762497 1.757293 6.394626 7.349799 0.000000 5.712708 6.059150 1.537760 5.341909 5.024353 3.179849 3.734814 4.739354 2.255007 6.254930 7.220287 0.965674 0.000000 5.928047 5.611788 4.399009 2.781225 3.220851 4.051685 4.963861 1.800613 4.097609 6.343772 7.105805 4.576164 4.218280 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0.2867159 0.2550775 0.1831073 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= 1.10D-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 -1147.66890105940 -1147.66890106 1 1.143710560977e+03 -5.611694439470e+03 1.861108708096e+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. PT211S Tue Nov 5 17:05:27 2024 -19.17042 -19.13683 -19.13500 -19.13473 -19.13412 -19.13364 -19.13270 -19.13050 -19.12757 -19.12633 -19.12597 -19.12564 -19.12188 -19.12155 -19.12117 -1.07523 -1.03395 -1.03135 -1.02907 -1.02488 -1.02189 -1.02033 -1.01871 -1.01747 -1.01296 -1.01015 -1.00769 -1.00377 -0.99903 -0.99512 -0.57553 -0.56222 -0.55443 -0.55204 -0.54874 -0.54444 -0.54199 -0.54028 -0.53912 -0.53759 -0.53709 -0.53546 -0.53284 -0.53199 -0.52608 -0.52264 -0.44600 -0.44483 -0.44152 -0.43300 -0.42158 -0.41986 -0.41321 -0.41071 -0.40537 -0.39741 -0.39555 -0.38724 -0.38312 -0.37870 -0.36914 -0.34089 -0.33716 -0.33576 -0.33455 -0.33235 -0.33097 -0.33010 -0.32982 -0.32789 -0.32781 -0.32677 -0.32467 -0.32094 -0.31999 -0.00415 0.01970 0.02382 0.03916 0.05163 0.05579 0.06157 0.06770 0.07073 0.09002 0.09454 0.10012 0.10335 0.10813 0.11096 0.11576 0.12190 0.12927 0.13454 0.13796 0.14200 0.14693 0.14948 0.15088 0.15287 0.15700 0.16365 0.16702 0.17033 0.17363 0.17975 0.18544 0.18757 0.18873 0.19201 0.19319 0.19851 0.20461 0.20744 0.21331 0.21626 0.22276 0.22343 0.22932 0.23172 0.23477 0.23937 0.24216 0.24867 0.24938 0.25746 0.25979 0.26407 0.26486 0.26896 0.27082 0.27572 0.27701 0.27892 0.28060 0.28799 0.28938 0.29180 0.29757 0.29990 0.30363 0.30860 0.31182 0.31428 0.31828 0.32265 0.32474 0.33545 0.35456 0.35687 0.36168 0.37848 0.38656 0.39385 0.40721 0.41875 0.43519 0.43734 0.44770 0.45740 0.46726 0.48599 0.48982 0.49662 0.50118 0.50644 0.51520 0.52230 0.52603 0.53123 0.55025 0.55138 0.55550 0.56317 0.57118 0.57306 0.58071 0.58463 0.58800 0.60180 0.60731 0.61244 0.61462 0.62290 0.62464 0.64153 0.64701 0.64805 0.65515 0.66168 0.67758 0.69185 0.70117 0.70558 0.72664 0.73095 0.73988 0.92981 0.93800 0.94584 0.95059 0.95868 0.96290 0.97538 0.97944 0.98417 0.98689 0.99308 0.99927 1.00509 1.00933 1.01394 1.01610 1.04178 1.04357 1.04964 1.05237 1.05678 1.06265 1.06555 1.06976 1.07488 1.07916 1.08634 1.08717 1.09332 1.09897 1.10640 1.11057 1.11649 1.12091 1.12637 1.13072 1.14359 1.14799 1.15567 1.16328 1.17076 1.17496 1.17883 1.20959 1.22056 1.22219 1.22929 1.24614 1.26333 1.26781 1.28191 1.28416 1.29873 1.30753 1.31366 1.31582 1.31767 1.32165 1.32783 1.33595 1.34547 1.35324 1.35630 1.36312 1.36802 1.38001 1.38570 1.39140 1.39433 1.40115 1.41345 1.42108 1.42490 1.43395 1.44010 1.44928 1.46296 1.46577 1.46968 1.47888 1.49130 1.51751 1.52237 1.52796 1.53920 1.55596 1.56695 1.57837 1.58622 1.58979 1.60501 1.60642 1.61361 1.61531 1.62543 1.62894 1.63799 1.64710 1.65431 1.66449 1.67582 1.67896 1.69159 1.69618 1.71012 1.71675 1.71990 1.73089 1.75604 1.76253 1.77160 1.79245 1.80447 1.81025 1.81852 1.82173 1.85263 1.86450 1.87761 1.89707 1.92248 2.01071 2.01755 2.01909 2.02942 2.03591 2.05151 2.05538 2.05816 2.06416 2.17672 2.19157 2.21946 2.22816 2.23684 2.25706 2.27536 2.28446 2.30043 2.32024 2.34126 2.34664 2.35858 2.37601 2.38524 2.39151 2.39734 2.40168 2.41110 2.42466 2.44959 2.50649 2.53126 2.55100 2.56018 2.56770 2.58824 2.59063 2.60790 2.61496 2.61805 2.63440 2.68892 2.69008 2.70158 2.71625 2.72505 2.73347 2.73560 2.74353 2.75309 2.76065 2.77044 2.79074 2.79714 2.81796 2.82590 2.84553 2.87337 2.87780 2.89879 2.92858 2.94802 3.00200 3.07070 3.07454 3.07476 3.07743 3.09125 3.09327 3.10081 3.10830 3.11190 3.11311 3.11969 3.12624 3.13683 3.13983 3.14109 3.14394 3.14825 3.15341 3.15529 3.16059 3.17309 3.17708 3.18271 3.18671 3.19458 3.20574 3.21350 3.22678 3.27121 3.28881 3.29662 3.29892 3.30441 3.30551 3.31235 3.31758 3.32150 3.32274 3.32881 3.34044 3.34373 3.35060 3.35964 3.37734 3.51054 3.65686 3.68508 3.69110 3.70047 3.70315 3.70983 3.71272 3.72306 3.72708 3.74763 3.75547 3.76202 3.78682 3.79655 3.87237 3.89864 3.90184 3.90525 3.91190 3.91677 3.92642 3.93532 3.93830 3.94725 3.95796 3.96042 3.97284 3.98135 3.99113 4.00986 4.98250 4.99005 4.99992 5.00205 5.00801 5.01776 5.02841 5.03357 5.03586 5.04459 5.07172 5.08548 5.08823 5.16989 5.27828 5.37073 5.38039 5.38560 5.39179 5.39924 5.40705 5.44576 5.45314 5.45729 5.47284 5.49204 5.49230 5.53738 5.56186 5.63851 5.64267 5.64905 5.65670 5.66269 5.66321 5.66570 5.67247 5.67696 5.70739 5.72617 5.73338 5.75166 5.76411 5.77789 5.81103 49.86136 49.86796 49.87967 49.89258 49.89894 49.90614 49.91731 49.92201 49.92539 49.93213 49.93888 49.95601 49.96648 49.97127 50.00330 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 -0.758196 0.358492 0.387971 -0.785741 0.418997 -0.750119 0.342835 0.408094 0.436404 -0.680992 0.323482 -0.685141 0.308045 -0.890675 0.480549 0.347341 -0.770249 0.502129 0.497612 -0.742253 0.434908 0.326933 -0.750538 0.424028 0.557975 -0.758426 0.363894 0.391483 -0.698967 0.390067 0.309949 -0.717241 0.371421 0.379285 -0.753473 0.325765 0.420143 -0.720598 0.391536 0.363874 -0.804478 0.437651 0.407069 0.388599 0.359534 0.411023 1.00000 -0.8886 -0.2093 -0.4149 1.0028 -45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212 22.6697 -6.1821 -16.4876 0.8806 3.2277 -31.4212 76.0712 52.4819 -0.5104 -108.1707 -65.1673 -15.2110 21.5561 3.7370 9.2702 -9.6593 -2178.7113 -2341.6454 -1046.8683 212.9884 70.9278 90.4224 -459.4313 49.6550 -185.5884 -902.3136 -551.4473 -613.9714 -192.2440 -59.0684 -87.8618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF196 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6689011 RMSD=7.648e-09 Dipole=-0.2110427,0.1866702,-0.2761511 Quadrupole=-16.7278895,4.1391963,12.5886932,-19.0358739,-11.1752846,-8.0424217 PG=C01 [X(H31O15)] 0 -2.9898005505 2.0094147358 1.2317599425 0 -2.9957264877 2.0660931192 -1.7874646419 0 -2.1470579328 -2.3844543669 1.2985837654 0 1.3390914743 0.6852898607 1.0451571083 0 1.058593595 0.2447584928 1.8745160494 0 0.5183531912 -3.3536548009 2.3781043566 0 0.5790319479 -4.037514377 3.0570527401 0 1.3283982043 -0.0223321188 0.3619649013 0 -0.3801162014 -3.4438656036 1.9775825086 0 -3.8679211259 2.1764164267 -1.3741115161 0 -4.1521316505 3.0643186264 -1.6257961771 0 -1.9705538943 -3.3438910678 1.2369132503 0 -1.8754310141 -3.5140268344 0.2911162287 0 1.456757671 -1.2460943716 -0.9526216014 0 1.9012966007 -2.0201128122 -0.538726888 0 3.8298273497 0.4380656443 -2.8301658303 0 -1.057557338 1.5467636414 -1.9086738898 0 -1.1458385375 0.5446321146 -1.6287839554 0 -0.7800240512 2.0416864495 -1.0390119062 0 0.8842852696 1.7446580556 -3.5811109926 0 1.6812002613 1.318399241 -3.1838735935 0 0.6966124288 1.2477905175 -4.3878938139 0 3.0175992662 0.5828534219 -2.3289913333 0 3.2674133205 1.1388990934 -1.5517788858 0 -0.2964697532 1.6238829048 -2.5873968858 0 0.2660881234 -0.7295025583 3.1442945228 0 0.289069479 -0.5870462107 4.098224764 0 0.4167407634 -1.6912426576 2.9985723499 0 3.4946640239 2.0087887154 -0.0399900447 0 2.7640664618 1.6119385215 0.4817277645 0 3.2507047603 2.9359397846 -0.1527357006 0 -0.4390287091 2.605951559 0.3085712597 0 -1.2797766024 2.4718346074 0.7949273088 0 0.1862547976 1.9207235412 0.6509222166 0 2.4792562342 -3.3762107372 0.4321153295 0 2.4318851368 -4.2041380405 -0.0614234875 0 1.7849985446 -3.4472458451 1.1243109999 0 -1.2152490546 -0.846467396 -1.1224561248 0 -0.2618556818 -1.0927336472 -1.0895211941 0 -1.4871381212 -0.7664215917 -0.1784090679 0 -2.0114251583 -0.5596155166 1.5156968486 0 -2.4285688156 0.3275102074 1.4903884594 0 -3.4169001648 2.1145584472 0.3504597587 0 -1.2508596821 -0.4923116508 2.1279873061 0 -3.551799804 2.469518681 1.8670446099 0 2.108469657 -0.7705095744 -1.506783308 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:-2.9898,2.0094,1.2318;-2.9957,2.0661,-1.7875;-2.1471,-2.3845,1.2986;1.3391,.6853,1.0452;1.0586,.2448,1.8745;.5184,-3.3537,2.3781;.579,-4.0375,3.0571;1.3284,-.0223,.362;-.3801,-3.4439,1.9776;-3.8679,2.1764,-1.3741;-4.1521,3.0643,-1.6258;-1.9706,-3.3439,1.2369;-1.8754,-3.514,.2911;1.4568,-1.2461,-.9526;1.9013,-2.0201,-.5387;3.8298,.4381,-2.8302;-1.0576,1.5468,-1.9087;-1.1458,.5446,-1.6288;-.78,2.0417,-1.039;.8843,1.7447,-3.5811;1.6812,1.3184,-3.1839;.6966,1.2478,-4.3879;3.0176,.5829,-2.329;3.2674,1.1389,-1.5518;-.2965,1.6239,-2.5874;.2661,-.7295,3.1443;.2891,-.587,4.0982;.4167,-1.6912,2.9986;3.4947,2.0088,-.04;2.7641,1.6119,.4817;3.2507,2.9359,-.1527;-.439,2.606,.3086;-1.2798,2.4718,.7949;.1863,1.9207,.6509;2.4793,-3.3762,.4321;2.4319,-4.2041,-.0614;1.785,-3.4472,1.1243;-1.2152,-.8465,-1.1225;-.2619,-1.0927,-1.0895;-1.4871,-.7664,-.1784;-2.0114,-.5596,1.5157;-2.4286,.3275,1.4904;-3.4169,2.1146,.3505;-1.2509,-.4923,2.128;-3.5518,2.4695,1.867;2.1085,-.7705,-1.5068; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF196/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 CONF196 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 1459.2390004343 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) -0.0493440511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019762 0.000000 4.474457 5.481907 0.000000 4.530721 5.359199 4.651967 0.000000 4.462807 5.758895 4.185769 0.980093 0.000000 6.510281 7.685987 3.034655 4.331678 3.673423 0.000000 7.254903 8.573347 3.640932 5.189441 4.468359 0.965566 0.000000 4.850915 5.261143 4.305307 0.983664 1.559469 3.977273 4.893540 0.000000 6.091385 7.167750 2.169211 4.568919 3.960613 0.987827 1.561294 4.151642 0.000000 2.754914 0.971471 5.559336 5.932057 6.209302 7.993761 8.833094 5.903405 7.415268 0.000000 3.260286 1.536185 6.500880 6.553419 6.881407 8.890165 9.733911 6.596576 8.340797 0.965656 0.000000 5.449475 6.282179 0.977484 5.217741 4.739270 2.738078 3.208490 4.762497 1.757293 6.394626 7.349799 0.000000 5.712708 6.059150 1.537760 5.341909 5.024353 3.179849 3.734814 4.739354 2.255007 6.254930 7.220287 0.965674 0.000000 5.928047 5.611788 4.399009 2.781225 3.220851 4.051685 4.963861 1.800613 4.097609 6.343772 7.105805 4.576164 4.218280 0.000000 6.579859 6.499020 4.460676 3.184959 3.415191 3.492674 4.329887 2.265080 3.682897 7.182799 7.979797 4.460551 4.145370 0.983884 0.000000 8.091706 7.094074 7.793353 4.613352 5.463619 7.243555 8.078232 4.081521 7.477129 8.024792 8.488780 8.030489 7.609955 3.463095 3.874605 0.000000 3.716172 2.010198 5.189218 3.900151 4.526128 6.698811 7.649904 3.648376 6.361470 2.929226 3.458234 5.886152 5.578494 3.877612 4.832616 5.095575 0.000000 3.705198 2.400439 4.260454 3.653029 4.150007 5.832781 6.777043 3.225892 5.431420 3.183915 3.922579 4.900305 4.548740 3.230697 4.129307 5.119758 1.044222 0.000000 3.168684 2.338828 5.188820 3.267143 3.885629 6.517068 7.455298 3.266244 6.273041 3.108947 3.572282 5.966711 5.816795 3.977456 4.892645 5.199092 1.038405 1.650098 0.000000 6.184041 4.286605 7.074605 4.767753 5.660737 7.851048 8.808627 4.343655 7.708344 5.257445 5.561498 7.566822 7.089707 4.022596 4.946101 3.308674 2.570401 3.061543 3.052936 0.000000 6.464795 4.937879 6.961258 4.289821 5.208421 7.356351 8.297575 3.807230 7.319072 5.899507 6.285189 7.390238 6.933796 3.406683 4.265080 2.348765 3.029699 3.318007 3.343830 0.987202 0.000000 6.763891 4.589686 7.322274 5.499748 6.352549 8.184364 9.131019 4.957169 7.980618 5.547990 5.868499 7.735358 7.154261 4.312584 5.191006 3.591547 3.051725 3.391422 3.745095 0.965918 1.556940 0.000000 7.127614 6.217181 6.974088 3.769981 4.649891 6.625638 7.503591 3.234331 6.804816 7.131734 7.619527 7.281255 6.898633 2.770500 3.350614 0.965326 4.208645 4.222081 4.267808 2.732878 1.748661 3.173043 0.000000 6.903522 6.335784 7.060813 3.266231 4.173472 6.571480 7.433975 2.961529 6.838318 7.212559 7.665662 7.436969 7.175990 3.053794 3.587744 1.562610 4.358796 4.453748 4.178481 3.188171 2.282986 3.829415 0.987752 0.000000 4.689203 2.849812 5.881521 4.092855 4.862802 7.077854 8.042247 3.748194 6.821152 3.812167 4.226779 6.488966 6.097300 3.739394 4.722915 4.300166 1.022676 1.674858 1.675076 1.547978 2.088129 2.090322 3.483327 3.742857 0.000000 4.664790 6.540416 3.459594 2.749428 1.785941 2.745334 3.323926 3.061038 3.024329 6.778672 7.527783 3.933916 4.525517 4.297590 4.231339 7.053909 5.697887 5.138019 5.125806 7.192685 6.800159 7.799288 6.264978 5.878093 6.221510 0.000000 5.070426 7.243644 4.123516 3.470246 2.495786 3.265809 3.615778 3.919023 3.620269 7.407008 8.113023 4.570907 5.267481 5.225791 5.114125 7.847956 6.515319 6.011513 5.868935 8.047566 7.654914 8.691773 7.079735 6.616038 7.066017 0.964782 0.000000 5.331136 6.976292 3.153342 3.211615 2.328858 1.777335 2.352605 3.250858 2.179240 7.241373 8.054486 3.396154 3.988347 4.109954 3.850266 7.082182 6.061296 5.371519 5.627530 7.437489 6.991383 7.954629 6.349718 6.069739 6.534660 0.984315 1.563581 0.000000 6.607997 6.721765 7.274709 2.752397 3.565330 6.592527 7.392589 2.996619 6.986842 7.484360 7.880508 7.755660 7.710321 3.947179 4.361147 3.219408 4.942486 5.118817 4.389998 4.407196 3.694495 5.226134 2.738687 1.758936 4.583681 5.297321 5.842860 5.691810 0.000000 5.816143 6.207311 6.384164 1.790722 2.591848 5.770320 6.582020 2.178607 6.138780 6.909851 7.374609 6.895446 6.916415 3.454673 3.870077 3.671847 4.508112 4.569547 3.880452 4.478599 3.833458 5.302847 3.003904 2.147620 4.334345 4.337223 4.903080 4.770267 0.981556 0.000000 6.459039 6.515127 7.716785 3.186634 4.019646 7.309576 8.128323 3.565326 7.643496 7.262470 7.549065 8.284259 8.250839 4.620333 5.150956 3.707208 4.855332 5.217918 4.222789 4.332765 3.777245 5.225878 3.213634 2.277489 4.497946 5.763143 6.265252 6.274784 0.965317 1.546719 0.000000 2.777512 3.349853 5.366716 2.719046 3.204729 6.380945 7.261283 3.167732 6.276094 3.843595 4.211771 6.213535 6.286310 4.474692 5.253143 5.724905 2.533897 2.915813 1.500218 4.197930 4.283729 5.019070 4.795617 4.398961 3.061276 4.434385 5.008676 5.141432 3.994000 3.358253 3.733072 0.000000 1.824510 3.126957 4.958769 3.180067 3.404902 6.298893 7.137507 3.634680 6.099473 3.389763 3.802810 5.873261 6.036486 4.936147 5.663519 6.586772 2.866112 3.099423 1.948875 4.935753 5.092019 5.680320 5.638666 5.287786 3.622987 4.261195 4.767578 5.006539 4.868961 4.146104 4.651744 0.980503 0.000000 3.229948 4.011467 4.939471 1.735151 2.251003 5.559902 6.437728 2.272323 5.555144 4.538996 5.031188 5.719386 5.823789 3.770181 4.459465 5.252796 2.870269 2.977442 1.950437 4.292825 4.159725 5.109107 4.322764 3.867387 3.287529 3.639640 4.264197 4.314033 3.380930 2.601747 3.326768 0.988798 1.572803 0.000000 7.717187 8.032474 4.810107 4.262814 4.148520 2.762702 3.307336 3.546533 3.251009 8.624430 9.470519 4.522118 4.359148 2.738685 1.765099 5.197617 6.498001 5.723777 6.491589 6.698747 5.979267 6.913154 4.856718 4.994321 6.467074 4.388518 5.100658 3.698620 5.500196 4.996520 6.385956 6.657170 6.961436 5.776093 0.000000 8.347169 8.470772 5.111515 5.130811 5.042467 3.215000 3.631215 4.345623 3.555687 9.062129 9.931113 4.669815 4.376472 3.239619 2.297675 5.583031 6.975773 6.148784 7.091006 7.083180 6.388399 7.173078 5.329185 5.609573 6.913052 5.200038 5.914194 4.442862 6.303207 5.850821 7.187455 7.399754 7.686246 6.562334 0.965033 0.000000 7.251579 7.856887 4.076882 4.157277 3.836843 1.784698 2.353351 3.538317 2.327188 8.356027 9.231093 3.758661 3.754653 3.044086 2.194522 5.908880 6.497634 5.666077 6.433326 7.064570 6.425154 7.322046 5.448514 5.512870 6.620093 3.711273 4.388930 2.910074 5.834969 5.192960 6.672646 6.500225 6.673594 5.620958 0.982942 1.548326 0.000000 4.104562 3.477836 3.015809 3.683678 3.917011 4.641690 5.556125 3.058242 4.129669 4.029619 4.916592 3.517703 3.090291 2.707058 3.380982 5.478968 2.523997 1.482007 2.921954 4.143303 4.162392 4.324837 4.627709 4.921408 3.015433 4.518097 5.439281 4.512196 5.613154 4.944908 5.932260 3.817009 3.832969 3.573014 4.739796 5.069648 4.562181 0.000000 4.738497 4.235488 3.305386 3.206439 3.509699 4.212472 5.154891 2.404471 3.866385 4.875658 5.718647 3.660554 3.220628 1.730865 2.417154 4.702665 2.875952 1.937317 3.177364 3.946194 3.738361 4.156438 3.885705 4.201143 3.102392 4.282039 5.241369 4.187029 4.983212 4.352043 5.426404 3.958071 4.158540 3.508685 3.878574 4.241941 3.825493 0.985236 0.000000 3.457143 3.589991 2.288019 3.404725 3.423118 4.153496 5.043542 2.961911 3.611441 3.969651 4.885866 2.979963 2.814349 3.081560 3.630848 6.062403 2.920476 1.984675 3.020947 4.848459 4.839180 5.152240 5.170900 5.303032 3.596452 3.757063 4.634295 3.817494 5.704323 4.915803 6.012927 3.564910 3.387726 3.272428 4.787068 5.214434 4.426147 0.985675 1.561385 0.000000 2.763649 4.332906 1.842708 3.605157 3.193867 3.866546 4.602394 3.574100 3.345655 4.391291 5.252095 2.798496 3.201037 4.311861 4.654364 7.348614 4.131950 3.443307 3.848332 6.298592 6.264853 6.741852 6.432569 6.337231 4.954202 2.805042 3.458682 3.061942 6.271673 5.346967 6.533956 3.735023 3.200704 3.424867 5.410506 5.959267 4.785857 2.770565 3.183138 1.785396 0.000000 1.791835 3.753486 2.733274 3.810709 3.509231 4.798267 5.527526 3.938341 4.319351 3.700750 4.491258 3.708533 4.062219 4.851834 5.326948 7.605717 3.862626 3.379612 3.471882 6.221207 6.302443 6.720705 6.656847 6.508252 4.780665 3.333745 3.875923 3.800759 6.344560 5.443401 6.462036 3.247500 2.530122 3.174954 6.238929 6.824073 5.668946 3.110840 3.656183 2.206324 0.980633 0.000000 0.984967 2.179554 4.769964 5.014466 5.084186 7.035547 7.819279 5.204257 6.539546 1.783646 2.312617 5.715977 5.836148 6.061728 6.794805 8.089627 3.315505 3.397027 2.981452 5.839030 6.254279 6.334372 7.136411 7.017868 4.313798 5.427578 5.922721 6.016097 6.923392 6.202758 6.736826 3.018433 2.211898 3.620853 8.057287 8.619969 7.654558 3.972961 4.723830 3.507667 3.237954 2.338756 0.000000 3.175811 4.992070 2.251952 3.044193 2.437436 3.373419 4.096355 3.161058 3.080988 5.122091 5.929409 3.073024 3.590954 4.170076 4.402457 7.159767 4.526569 3.898668 4.083224 6.492818 6.331786 7.019780 6.264214 6.051142 5.255853 1.841269 2.502437 2.230750 5.785812 4.822621 6.100712 3.683555 3.250238 3.173288 5.010651 5.668667 4.353784 3.269874 3.419210 2.334615 0.978718 1.570235 3.827154 0.000000 0.964948 3.718522 5.085027 5.270654 5.119115 7.122968 7.798806 5.682510 6.711178 3.269699 3.593622 6.057486 6.410661 6.844118 7.461956 8.982149 4.618308 4.659899 4.038681 7.063050 7.363501 7.659366 8.020176 7.743421 5.581606 5.142118 5.391941 5.860171 7.314486 6.522631 7.111338 3.483791 2.512276 3.969028 8.520869 9.168488 8.002573 5.039082 5.679318 4.349485 3.416409 2.447799 1.563402 3.759635 0.000000 6.420277 5.846188 5.346440 3.037054 3.683232 4.928840 5.817310 2.158819 5.047841 6.664775 7.342697 5.548747 5.160503 0.978777 1.594228 2.484968 3.943983 3.512122 4.058405 3.482460 2.712698 3.790471 1.825961 2.234058 3.561541 5.002857 5.895760 4.899788 3.434751 3.171757 4.108030 4.602798 5.224067 3.948840 3.269020 3.739447 3.767255 3.346727 2.428246 3.833144 5.114039 5.547378 6.504051 4.957222 7.342966 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:-1.7085,-3.1936,1.177;-3.3635,-2.0113,-1.055;2.0948,-2.5188,-1.0814;.3155,.8373,1.6041;1.0464,.2461,1.8813;4.1018,-.5089,-.013;5.0326,-.7315,.1148;.523,1.0842,.6748;3.7439,-1.179,-.6444;-3.4444,-2.9738,-.9509;-4.3674,-3.1212,-.7084;2.8828,-2.3484,-1.634;2.5403,-1.892,-2.4131;.8466,1.6984,-.9866;1.8025,1.9314,-.9913;-.9435,4.6463,-.6739;-2.537,-.1905,-.8491;-1.5966,-.3985,-1.2527;-2.408,-.2689,.1783;-3.1172,2.2555,-1.3854;-2.3668,2.8248,-1.09;-3.1893,2.3917,-2.3389;-.991,3.7051,-.4652;-.9676,3.6385,.5201;-2.7764,.7773,-1.077;2.3204,-.998,2.0178;2.7184,-1.3495,2.8234;3.0593,-.8183,1.3928;-.813,3.2678,2.2325;-.3905,2.3844,2.1652;-1.6841,3.1034,2.6146;-2.0654,-.4756,1.6242;-1.9015,-1.442,1.6498;-1.1758,-.0469,1.6738;3.5594,2.0584,-.8774;3.9565,2.195,-1.7463;3.8172,1.1468,-.6152;-.2157,-.6847,-1.7082;.2327,.1748,-1.5321;.1561,-1.3044,-1.0379;.7633,-2.4488,.1906;-.0707,-2.8075,.5612;-2.3666,-3.2381,.4455;1.2192,-1.9891,.9246;-1.8797,-3.9523,1.7482;.3239,2.5234,-.922; 0.2867159 0.2550775 0.1831073 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= 1.10D-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 -1147.66890105940 -1147.66890106 1 1.143710560977e+03 -5.611694439470e+03 1.861108708096e+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. PT14505.900S Tue Nov 5 17:40:21 2024 -19.17042 -19.13683 -19.13500 -19.13473 -19.13412 -19.13364 -19.13270 -19.13050 -19.12757 -19.12633 -19.12597 -19.12564 -19.12188 -19.12155 -19.12117 -1.07523 -1.03395 -1.03135 -1.02907 -1.02488 -1.02189 -1.02033 -1.01871 -1.01747 -1.01296 -1.01015 -1.00769 -1.00377 -0.99903 -0.99512 -0.57553 -0.56222 -0.55443 -0.55204 -0.54874 -0.54444 -0.54199 -0.54028 -0.53912 -0.53759 -0.53709 -0.53546 -0.53284 -0.53199 -0.52608 -0.52264 -0.44600 -0.44483 -0.44152 -0.43300 -0.42158 -0.41986 -0.41321 -0.41071 -0.40537 -0.39741 -0.39555 -0.38724 -0.38312 -0.37870 -0.36914 -0.34089 -0.33716 -0.33576 -0.33455 -0.33235 -0.33097 -0.33010 -0.32982 -0.32789 -0.32781 -0.32677 -0.32467 -0.32094 -0.31999 -0.00415 0.01970 0.02382 0.03916 0.05163 0.05579 0.06157 0.06770 0.07073 0.09002 0.09454 0.10012 0.10335 0.10813 0.11096 0.11576 0.12190 0.12927 0.13454 0.13796 0.14200 0.14693 0.14948 0.15088 0.15287 0.15700 0.16365 0.16702 0.17033 0.17363 0.17975 0.18544 0.18757 0.18873 0.19201 0.19319 0.19851 0.20461 0.20744 0.21331 0.21626 0.22276 0.22343 0.22932 0.23172 0.23477 0.23937 0.24216 0.24867 0.24938 0.25746 0.25979 0.26407 0.26486 0.26896 0.27082 0.27572 0.27701 0.27892 0.28060 0.28799 0.28938 0.29180 0.29757 0.29990 0.30363 0.30860 0.31182 0.31428 0.31828 0.32265 0.32474 0.33545 0.35456 0.35687 0.36168 0.37848 0.38656 0.39385 0.40721 0.41875 0.43519 0.43734 0.44770 0.45740 0.46726 0.48599 0.48982 0.49662 0.50118 0.50644 0.51520 0.52230 0.52603 0.53123 0.55025 0.55138 0.55550 0.56317 0.57118 0.57306 0.58071 0.58463 0.58800 0.60180 0.60731 0.61244 0.61462 0.62290 0.62464 0.64153 0.64701 0.64805 0.65515 0.66168 0.67758 0.69185 0.70117 0.70558 0.72664 0.73095 0.73988 0.92981 0.93800 0.94584 0.95059 0.95868 0.96290 0.97538 0.97944 0.98417 0.98689 0.99308 0.99927 1.00509 1.00933 1.01394 1.01610 1.04178 1.04357 1.04964 1.05237 1.05678 1.06265 1.06555 1.06976 1.07488 1.07916 1.08634 1.08717 1.09332 1.09897 1.10640 1.11057 1.11649 1.12091 1.12637 1.13072 1.14359 1.14799 1.15567 1.16328 1.17076 1.17496 1.17883 1.20959 1.22056 1.22219 1.22929 1.24614 1.26333 1.26781 1.28191 1.28416 1.29873 1.30753 1.31366 1.31582 1.31767 1.32165 1.32783 1.33595 1.34547 1.35324 1.35630 1.36312 1.36802 1.38001 1.38570 1.39140 1.39433 1.40115 1.41345 1.42108 1.42490 1.43395 1.44010 1.44928 1.46296 1.46577 1.46968 1.47888 1.49130 1.51751 1.52237 1.52796 1.53920 1.55596 1.56695 1.57837 1.58622 1.58979 1.60501 1.60642 1.61361 1.61531 1.62543 1.62894 1.63799 1.64710 1.65431 1.66449 1.67582 1.67896 1.69159 1.69618 1.71012 1.71675 1.71990 1.73089 1.75604 1.76253 1.77160 1.79245 1.80447 1.81025 1.81852 1.82173 1.85263 1.86450 1.87761 1.89707 1.92248 2.01071 2.01755 2.01909 2.02942 2.03591 2.05151 2.05538 2.05816 2.06416 2.17672 2.19157 2.21946 2.22816 2.23684 2.25706 2.27536 2.28446 2.30043 2.32024 2.34126 2.34664 2.35858 2.37601 2.38524 2.39151 2.39734 2.40168 2.41110 2.42466 2.44959 2.50649 2.53126 2.55100 2.56018 2.56770 2.58824 2.59063 2.60790 2.61496 2.61805 2.63440 2.68892 2.69008 2.70158 2.71625 2.72505 2.73347 2.73560 2.74353 2.75309 2.76065 2.77044 2.79074 2.79714 2.81796 2.82590 2.84553 2.87337 2.87780 2.89879 2.92858 2.94802 3.00200 3.07070 3.07454 3.07476 3.07743 3.09125 3.09327 3.10081 3.10830 3.11190 3.11311 3.11969 3.12624 3.13683 3.13983 3.14109 3.14394 3.14825 3.15341 3.15529 3.16059 3.17309 3.17708 3.18271 3.18671 3.19458 3.20574 3.21350 3.22678 3.27121 3.28881 3.29662 3.29892 3.30441 3.30551 3.31235 3.31758 3.32150 3.32274 3.32881 3.34044 3.34373 3.35060 3.35964 3.37734 3.51054 3.65686 3.68508 3.69110 3.70047 3.70315 3.70983 3.71272 3.72306 3.72708 3.74763 3.75547 3.76202 3.78682 3.79655 3.87237 3.89864 3.90184 3.90525 3.91190 3.91677 3.92642 3.93532 3.93830 3.94725 3.95796 3.96042 3.97284 3.98135 3.99113 4.00986 4.98250 4.99005 4.99992 5.00205 5.00801 5.01776 5.02841 5.03357 5.03586 5.04459 5.07172 5.08548 5.08823 5.16989 5.27828 5.37073 5.38039 5.38560 5.39179 5.39924 5.40705 5.44576 5.45314 5.45729 5.47284 5.49204 5.49230 5.53738 5.56186 5.63851 5.64267 5.64905 5.65670 5.66269 5.66321 5.66570 5.67247 5.67696 5.70739 5.72617 5.73338 5.75166 5.76411 5.77789 5.81103 49.86136 49.86796 49.87967 49.89258 49.89894 49.90614 49.91731 49.92201 49.92539 49.93213 49.93888 49.95601 49.96648 49.97127 50.00330 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 -0.758196 0.358492 0.387971 -0.785741 0.418997 -0.750119 0.342835 0.408094 0.436404 -0.680992 0.323482 -0.685141 0.308045 -0.890675 0.480549 0.347341 -0.770249 0.502129 0.497612 -0.742253 0.434908 0.326933 -0.750538 0.424028 0.557975 -0.758426 0.363894 0.391483 -0.698967 0.390067 0.309949 -0.717241 0.371421 0.379285 -0.753473 0.325765 0.420143 -0.720598 0.391536 0.363874 -0.804478 0.437651 0.407069 0.388599 0.359534 0.411023 1.00000 -0.8886 -0.2093 -0.4149 1.0028 -45.9370 -74.7888 -85.0943 0.8806 3.2277 -31.4212 22.6697 -6.1821 -16.4876 0.8806 3.2277 -31.4212 76.0712 52.4819 -0.5104 -108.1707 -65.1673 -15.2110 21.5561 3.7370 9.2702 -9.6593 -2178.7113 -2341.6454 -1046.8683 212.9884 70.9278 90.4224 -459.4313 49.6550 -185.5884 -902.3136 -551.4473 -613.9714 -192.2440 -59.0684 -87.8618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3OCONF196 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6689011 RMSD=7.648e-09 Dipole=-0.2110427,0.1866702,-0.2761511 Quadrupole=-16.7278895,4.1391963,12.5886932,-19.0358739,-11.1752846,-8.0424217 PG=C01[X(H31O15)] 0 -2.9898005505 2.0094147358 1.2317599425 0 -2.9957264877 2.0660931192 -1.7874646419 0 -2.1470579328 -2.3844543669 1.2985837654 0 1.3390914743 0.6852898607 1.0451571083 0 1.058593595 0.2447584928 1.8745160494 0 0.5183531912 -3.3536548009 2.3781043566 0 0.5790319479 -4.037514377 3.0570527401 0 1.3283982043 -0.0223321188 0.3619649013 0 -0.3801162014 -3.4438656036 1.9775825086 0 -3.8679211259 2.1764164267 -1.3741115161 0 -4.1521316505 3.0643186264 -1.6257961771 0 -1.9705538943 -3.3438910678 1.2369132503 0 -1.8754310141 -3.5140268344 0.2911162287 0 1.456757671 -1.2460943716 -0.9526216014 0 1.9012966007 -2.0201128122 -0.538726888 0 3.8298273497 0.4380656443 -2.8301658303 0 -1.057557338 1.5467636414 -1.9086738898 0 -1.1458385375 0.5446321146 -1.6287839554 0 -0.7800240512 2.0416864495 -1.0390119062 0 0.8842852696 1.7446580556 -3.5811109926 0 1.6812002613 1.318399241 -3.1838735935 0 0.6966124288 1.2477905175 -4.3878938139 0 3.0175992662 0.5828534219 -2.3289913333 0 3.2674133205 1.1388990934 -1.5517788858 0 -0.2964697532 1.6238829048 -2.5873968858 0 0.2660881234 -0.7295025583 3.1442945228 0 0.289069479 -0.5870462107 4.098224764 0 0.4167407634 -1.6912426576 2.9985723499 0 3.4946640239 2.0087887154 -0.0399900447 0 2.7640664618 1.6119385215 0.4817277645 0 3.2507047603 2.9359397846 -0.1527357006 0 -0.4390287091 2.605951559 0.3085712597 0 -1.2797766024 2.4718346074 0.7949273088 0 0.1862547976 1.9207235412 0.6509222166 0 2.4792562342 -3.3762107372 0.4321153295 0 2.4318851368 -4.2041380405 -0.0614234875 0 1.7849985446 -3.4472458451 1.1243109999 0 -1.2152490546 -0.846467396 -1.1224561248 0 -0.2618556818 -1.0927336472 -1.0895211941 0 -1.4871381212 -0.7664215917 -0.1784090679 0 -2.0114251583 -0.5596155166 1.5156968486 0 -2.4285688156 0.3275102074 1.4903884594 0 -3.4169001648 2.1145584472 0.3504597587 0 -1.2508596821 -0.4923116508 2.1279873061 0 -3.551799804 2.469518681 1.8670446099 0 2.108469657 -0.7705095744 -1.506783308 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:-2.9898,2.0094,1.2318;-2.9957,2.0661,-1.7875;-2.1471,-2.3845,1.2986;1.3391,.6853,1.0452;1.0586,.2448,1.8745;.5184,-3.3537,2.3781;.579,-4.0375,3.0571;1.3284,-.0223,.362;-.3801,-3.4439,1.9776;-3.8679,2.1764,-1.3741;-4.1521,3.0643,-1.6258;-1.9706,-3.3439,1.2369;-1.8754,-3.514,.2911;1.4568,-1.2461,-.9526;1.9013,-2.0201,-.5387;3.8298,.4381,-2.8302;-1.0576,1.5468,-1.9087;-1.1458,.5446,-1.6288;-.78,2.0417,-1.039;.8843,1.7447,-3.5811;1.6812,1.3184,-3.1839;.6966,1.2478,-4.3879;3.0176,.5829,-2.329;3.2674,1.1389,-1.5518;-.2965,1.6239,-2.5874;.2661,-.7295,3.1443;.2891,-.587,4.0982;.4167,-1.6912,2.9986;3.4947,2.0088,-.04;2.7641,1.6119,.4817;3.2507,2.9359,-.1527;-.439,2.606,.3086;-1.2798,2.4718,.7949;.1863,1.9207,.6509;2.4793,-3.3762,.4321;2.4319,-4.2041,-.0614;1.785,-3.4472,1.1243;-1.2152,-.8465,-1.1225;-.2619,-1.0927,-1.0895;-1.4871,-.7664,-.1784;-2.0114,-.5596,1.5157;-2.4286,.3275,1.4904;-3.4169,2.1146,.3505;-1.2509,-.4923,2.128;-3.5518,2.4695,1.867;2.1085,-.7705,-1.5068; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF196/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 CONF196 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 1459.2390004343 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) -0.0493440511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019762 0.000000 4.474457 5.481907 0.000000 4.530721 5.359199 4.651967 0.000000 4.462807 5.758895 4.185769 0.980093 0.000000 6.510281 7.685987 3.034655 4.331678 3.673423 0.000000 7.254903 8.573347 3.640932 5.189441 4.468359 0.965566 0.000000 4.850915 5.261143 4.305307 0.983664 1.559469 3.977273 4.893540 0.000000 6.091385 7.167750 2.169211 4.568919 3.960613 0.987827 1.561294 4.151642 0.000000 2.754914 0.971471 5.559336 5.932057 6.209302 7.993761 8.833094 5.903405 7.415268 0.000000 3.260286 1.536185 6.500880 6.553419 6.881407 8.890165 9.733911 6.596576 8.340797 0.965656 0.000000 5.449475 6.282179 0.977484 5.217741 4.739270 2.738078 3.208490 4.762497 1.757293 6.394626 7.349799 0.000000 5.712708 6.059150 1.537760 5.341909 5.024353 3.179849 3.734814 4.739354 2.255007 6.254930 7.220287 0.965674 0.000000 5.928047 5.611788 4.399009 2.781225 3.220851 4.051685 4.963861 1.800613 4.097609 6.343772 7.105805 4.576164 4.218280 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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:-1.7085,-3.1936,1.177;-3.3635,-2.0113,-1.055;2.0948,-2.5188,-1.0814;.3155,.8373,1.6041;1.0464,.2461,1.8813;4.1018,-.5089,-.013;5.0326,-.7315,.1148;.523,1.0842,.6748;3.7439,-1.179,-.6444;-3.4444,-2.9738,-.9509;-4.3674,-3.1212,-.7084;2.8828,-2.3484,-1.634;2.5403,-1.892,-2.4131;.8466,1.6984,-.9866;1.8025,1.9314,-.9913;-.9435,4.6463,-.6739;-2.537,-.1905,-.8491;-1.5966,-.3985,-1.2527;-2.408,-.2689,.1783;-3.1172,2.2555,-1.3854;-2.3668,2.8248,-1.09;-3.1893,2.3917,-2.3389;-.991,3.7051,-.4652;-.9676,3.6385,.5201;-2.7764,.7773,-1.077;2.3204,-.998,2.0178;2.7184,-1.3495,2.8234;3.0593,-.8183,1.3928;-.813,3.2678,2.2325;-.3905,2.3844,2.1652;-1.6841,3.1034,2.6146;-2.0654,-.4756,1.6242;-1.9015,-1.442,1.6498;-1.1758,-.0469,1.6738;3.5594,2.0584,-.8774;3.9565,2.195,-1.7463;3.8172,1.1468,-.6152;-.2157,-.6847,-1.7082;.2327,.1748,-1.5321;.1561,-1.3044,-1.0379;.7633,-2.4488,.1906;-.0707,-2.8075,.5612;-2.3666,-3.2381,.4455;1.2192,-1.9891,.9246;-1.8797,-3.9523,1.7482;.3239,2.5234,-.922; 0.2867159 0.2550775 0.1831073 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= 5.47D-05 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= 919 918 918 918 919 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68102020889 -1147.70882064945 -0.027800440560 -1147.70892120920 -0.000100559744 -1147.70893955968 -0.000018350479 -1147.70894921549 -0.000009655810 -1147.70894929451 -0.000000079025 -1147.70894934176 -0.000000047244 -1147.70894934189 -0.000000000133 -1147.70894934208 -0.000000000187 -1147.70894934 9 1.143610168358e+03 -5.611934184812e+03 1.861408797775e+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. PT4074.600S Tue Nov 5 17:48:54 2024 -19.16989 -19.13667 -19.13490 -19.13443 -19.13387 -19.13338 -19.13256 -19.13035 -19.12746 -19.12623 -19.12587 -19.12554 -19.12178 -19.12142 -19.12094 -1.07434 -1.03315 -1.03052 -1.02821 -1.02399 -1.02102 -1.01945 -1.01780 -1.01652 -1.01207 -1.00919 -1.00673 -1.00288 -0.99816 -0.99428 -0.57451 -0.56134 -0.55351 -0.55109 -0.54778 -0.54346 -0.54101 -0.53930 -0.53817 -0.53663 -0.53605 -0.53454 -0.53187 -0.53105 -0.52514 -0.52168 -0.44596 -0.44481 -0.44148 -0.43301 -0.42160 -0.42001 -0.41336 -0.41095 -0.40547 -0.39754 -0.39569 -0.38741 -0.38318 -0.37871 -0.36922 -0.34121 -0.33748 -0.33601 -0.33487 -0.33253 -0.33125 -0.33029 -0.33005 -0.32815 -0.32812 -0.32709 -0.32497 -0.32126 -0.32020 -0.00508 0.01852 0.02250 0.03762 0.05021 0.05410 0.05993 0.06622 0.06920 0.08888 0.09279 0.09858 0.10180 0.10704 0.10978 0.11484 0.12030 0.12802 0.13305 0.13629 0.14079 0.14496 0.14751 0.14951 0.15096 0.15476 0.16211 0.16478 0.16835 0.17159 0.17778 0.18290 0.18502 0.18562 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1.57191 1.58166 1.58878 1.59069 1.59776 1.60842 1.61521 1.61995 1.62914 1.64211 1.65848 1.66555 1.67511 1.68382 1.68875 1.69458 1.70186 1.71517 1.72965 1.74329 1.75450 1.76652 1.77674 1.79748 1.80737 1.81884 1.82291 1.83403 1.84429 1.85418 1.86877 1.89129 1.90026 1.91568 1.93384 1.94274 1.96870 1.98260 2.00464 2.03489 2.04950 2.06220 2.07829 2.09970 2.11745 2.13452 2.14155 2.15038 2.19328 2.19451 2.20291 2.22593 2.24589 2.25434 2.26634 2.27976 2.29823 2.31216 2.31811 2.32833 2.35762 2.36844 2.37650 2.39744 2.41710 2.45043 2.69415 2.70750 2.71610 2.73640 2.74308 2.74427 2.75538 2.76458 2.77401 2.78071 2.79000 2.80306 2.80941 2.81876 2.82791 2.83927 2.85373 2.86991 2.87868 2.88704 2.91055 2.93149 2.94076 2.96104 2.98988 3.02805 3.04599 3.04962 3.10234 3.10530 3.12151 3.13230 3.13845 3.14966 3.15534 3.16575 3.17108 3.17929 3.19198 3.20354 3.22745 3.23133 3.24256 3.24571 3.25295 3.25731 3.26462 3.27602 3.28737 3.29348 3.29962 3.30139 3.31019 3.32141 3.32410 3.33493 3.34105 3.34954 3.35348 3.36270 3.36750 3.37669 3.37756 3.38531 3.39235 3.39739 3.39936 3.40645 3.41585 3.41983 3.43066 3.43516 3.44615 3.44806 3.45335 3.45543 3.46210 3.46534 3.47644 3.48131 3.49195 3.50104 3.50250 3.50997 3.51878 3.52121 3.52450 3.52686 3.53818 3.54440 3.54562 3.54931 3.56300 3.56768 3.57154 3.58064 3.58719 3.59628 3.60260 3.62287 3.63599 3.64068 3.67037 3.69132 3.69499 3.73396 3.77664 3.78361 3.79963 3.80397 3.82631 3.83924 3.86202 3.86428 3.86955 3.91926 3.94041 3.96584 3.98346 3.98655 4.01362 4.01883 4.02294 4.02583 4.03128 4.03682 4.04074 4.05489 4.07173 4.07766 4.09894 4.12168 4.13332 4.14382 4.14621 4.14929 4.15710 4.16717 4.17832 4.18534 4.19492 4.20497 4.21096 4.22056 4.22348 4.24344 4.25015 4.26018 4.26115 4.27695 4.29795 4.31454 4.32654 4.33221 4.34498 4.35033 4.35768 4.36211 4.37637 4.38730 4.39305 4.40800 4.42483 4.44503 4.46047 4.46515 4.49087 4.50993 4.62921 4.63224 4.63406 4.63827 4.64220 4.64442 4.65519 4.65978 4.66544 4.68693 4.71096 4.73882 4.77220 4.77839 4.79201 4.83459 4.84125 4.84472 4.84871 4.85691 4.86321 4.86799 4.87249 4.88036 4.90387 4.90852 4.93180 4.94119 4.94273 4.95092 4.98054 5.02311 5.04322 5.04878 5.05576 5.06047 5.09601 5.10544 5.11632 5.13769 5.14238 5.15061 5.15618 5.15837 5.18003 5.19009 5.19209 5.20299 5.20827 5.21658 5.22236 5.22441 5.23245 5.24729 5.25369 5.25704 5.26738 5.27382 5.28113 5.28754 5.28875 5.30799 5.30984 5.31614 5.32074 5.32220 5.32579 5.33313 5.33822 5.34258 5.35088 5.35775 5.36566 5.37020 5.37399 5.37886 5.38557 5.38833 5.39271 5.39573 5.40721 5.41410 5.41800 5.42494 5.42931 5.43314 5.43687 5.45122 5.45141 5.45809 5.46255 5.46673 5.47929 5.48569 5.48828 5.49290 5.50959 5.52564 5.53369 5.54220 5.55570 5.55860 5.56327 5.56852 5.57033 5.57313 5.57593 5.58333 5.58770 5.59020 5.59049 5.59593 5.59902 5.60586 5.61082 5.61928 5.62771 5.64462 5.64751 5.66237 5.67628 5.68315 5.69223 5.70272 5.70955 5.71684 5.72346 5.73073 5.73882 5.74680 5.75499 5.76441 5.76965 5.77953 5.78809 5.80336 5.81109 5.83556 5.85402 5.86095 5.87772 5.88837 5.91416 5.91834 5.93577 5.95802 5.96910 5.97155 5.99546 6.01861 6.74390 6.76269 6.92835 6.94126 6.94460 6.96263 6.96601 6.97343 6.97657 6.97860 6.98866 6.99192 6.99495 7.00458 7.00939 7.02320 7.02824 7.03148 7.03390 7.04290 7.04584 7.05090 7.06095 7.08012 7.08530 7.10395 7.11723 7.14478 7.15303 7.17501 7.20683 14.36251 14.37240 14.37562 14.37744 14.38144 14.38241 14.38452 14.38683 14.38844 14.39251 14.39441 14.40131 14.40332 14.40746 14.41107 14.41396 14.41791 14.42081 14.42448 14.42798 14.43216 14.43540 14.44124 14.44190 14.44228 14.44305 14.44789 14.45576 14.45770 14.45872 14.46398 14.46954 14.47717 14.47811 14.48432 14.49083 14.49509 14.50223 14.51088 14.51526 14.51610 14.54023 14.55017 14.57345 14.61508 14.66109 14.66491 14.66933 14.67423 14.67533 14.67643 14.67826 14.68045 14.68201 14.69917 14.71253 14.71946 14.73406 14.75120 14.85011 14.88232 15.04308 15.04751 15.04875 15.05447 15.05629 15.06340 15.06394 15.06584 15.06860 15.07103 15.07525 15.07633 15.09435 15.11713 49.98663 50.00666 50.01173 50.02235 50.02768 50.03174 50.03235 50.04201 50.05383 50.06090 50.07903 50.08449 50.10787 50.12649 50.13782 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 -0.735755 0.385139 0.402111 -0.860703 0.419751 -0.792622 0.303023 0.495744 0.507395 -0.703662 0.296098 -0.709651 0.291237 -0.928368 0.495159 0.307542 -0.925998 0.647163 0.644687 -0.829212 0.510334 0.303954 -0.768537 0.488523 0.633891 -0.759160 0.312345 0.451946 -0.766735 0.457505 0.288227 -0.913038 0.410440 0.471281 -0.814820 0.300791 0.496480 -0.932467 0.451679 0.470749 -0.841676 0.447933 0.449561 0.412388 0.306844 0.422486 1.00000 -0.9766 -0.2032 -0.4186 1.0818 -45.5947 -73.4384 -84.3822 0.7957 3.3883 -30.3433 22.2104 -5.6333 -16.5771 0.7957 3.3883 -30.3433 73.4549 51.9623 -0.5896 -105.9054 -64.0657 -14.8050 20.6680 3.3429 9.0695 -9.2634 -2177.0539 -2317.3244 -1041.6248 201.6267 70.8646 92.9534 -443.0306 49.0981 -180.8872 -892.2289 -550.4781 -607.1628 -185.3484 -57.8849 -86.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF196water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7089493 RMSD=3.507e-09 Dipole=-0.2176685,0.2139547,-0.2966065 Quadrupole=-15.9630902,3.7961065,12.1669837,-18.5057185,-10.9110097,-8.1570894 PG=C01 [X(H31O15)] 0 -2.9898005505 2.0094147358 1.2317599425 0 -2.9957264877 2.0660931192 -1.7874646419 0 -2.1470579328 -2.3844543669 1.2985837654 0 1.3390914743 0.6852898607 1.0451571083 0 1.058593595 0.2447584928 1.8745160494 0 0.5183531912 -3.3536548009 2.3781043566 0 0.5790319479 -4.037514377 3.0570527401 0 1.3283982043 -0.0223321188 0.3619649013 0 -0.3801162014 -3.4438656036 1.9775825086 0 -3.8679211259 2.1764164267 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1.9207235412 0.6509222166 0 2.4792562342 -3.3762107372 0.4321153295 0 2.4318851368 -4.2041380405 -0.0614234875 0 1.7849985446 -3.4472458451 1.1243109999 0 -1.2152490546 -0.846467396 -1.1224561248 0 -0.2618556818 -1.0927336472 -1.0895211941 0 -1.4871381212 -0.7664215917 -0.1784090679 0 -2.0114251583 -0.5596155166 1.5156968486 0 -2.4285688156 0.3275102074 1.4903884594 0 -3.4169001648 2.1145584472 0.3504597587 0 -1.2508596821 -0.4923116508 2.1279873061 0 -3.551799804 2.469518681 1.8670446099 0 2.108469657 -0.7705095744 -1.506783308