Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF243 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6222,.2402,-1.9879;-1.1908,-4.1426,-.7089;.3383,-2.7607,-1.3598;-.8196,1.4043,-2.574;-1.3991,.6384,-2.4088;3.4296,1.6999,-.4784;2.8693,1.2129,-1.1157;.0754,1.0359,-2.4332;3.3586,1.1628,.3313;-1.6726,-4.6778,-.0392;-2.4258,-5.0397,-.5153;-.3542,-3.1614,-1.9003;-1.0008,-2.4385,-2.017;1.1338,2.1752,2.6828;1.3684,2.7894,1.9611;.2081,1.9403,2.4811;-2.6706,-2.9446,1.796;-2.3245,-3.6001,1.1461;-2.1944,-3.1361,2.609;2.6691,.1636,1.7812;3.2219,-.1689,2.495;2.0904,.8589,2.1823;-.9664,3.0752,-.4148;-.9384,2.4699,-1.19;-.0357,3.3108,-.2437;1.1042,-1.3508,.0973;1.6719,-.9151,.7654;.1785,-1.1533,.3633;-1.45,1.627,1.7444;-2.2122,1.9915,2.2048;-1.3308,2.184,.9267;-1.4992,-.8265,.6439;-1.5942,.0286,1.1194;-1.9556,-1.5332,1.1595;1.6911,3.5875,.3287;2.3601,2.9495,-.0235;2.11,4.4529,.3044;-2.1299,-.9853,-1.92;-3.0678,-1.1666,-2.0348;1.9797,-.3162,-2.6875;-1.9939,-.8847,-.9445;1.398,-.381,-1.2471; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520760/Gau-239228.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520760/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF243/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF243 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 12 13 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 29 32 32 32 35 35 38 38 7 8 40 42 10 12 12 5 8 24 38 7 9 36 20 11 18 13 38 15 16 22 35 29 18 19 34 21 22 27 24 25 31 35 27 28 42 32 30 31 33 33 34 41 36 37 39 41 1.8062 1.7956 0.9627 0.9925 0.9834 1.7556 0.9656 0.9745 0.9781 1.7507 1.8465 0.9784 0.9743 1.7065 1.891 0.9617 1.7296 0.9769 1.8429 0.9763 0.9761 1.7024 1.8455 1.8413 0.9859 0.9614 1.7054 0.9622 0.9895 1.786 0.9839 0.9752 1.6513 1.8401 0.9791 0.9832 1.6834 1.7321 0.9622 0.9966 1.7223 0.983 0.9868 1.6646 0.9892 0.9618 0.9622 0.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 40 5 5 8 7 7 9 6 2 2 11 2 2 3 15 15 16 18 18 19 9 9 9 21 21 22 24 24 25 27 27 28 16 16 16 30 30 31 28 28 28 33 33 34 15 15 15 25 25 36 5 5 5 13 13 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 40 42 40 42 42 8 24 24 9 36 36 20 11 18 18 3 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 28 42 42 30 31 33 31 33 33 33 34 41 34 41 41 25 36 37 36 37 37 13 39 41 39 41 41 118.4187 113.9369 97.6196 113.3168 105.5386 105.3457 102.9296 107.7002 100.2263 103.0128 100.3263 97.8401 162.7697 104.5605 108.1952 106.1677 101.172 100.3283 103.5608 103.0965 97.7122 106.6229 104.5469 99.034 105.8303 122.817 98.7922 94.9721 106.1452 122.2743 109.1719 105.0495 108.3179 101.4439 105.7758 100.8055 105.3444 117.2176 97.2061 112.238 106.0043 117.3212 103.3574 109.6396 113.4211 97.2794 108.9937 117.6018 109.6418 92.6389 98.8752 119.1851 115.2707 122.4199 106.0696 115.9128 121.3277 96.7279 116.2544 92.7459 105.6981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 14 14 16 2 1 2 1 1 4 6 1 7 2 2 1 2 4 1 5 14 14 16 2 1 2 1 1 4 6 1 7 2 2 1 2 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5174 168.5799 173.7658 175.9465 165.4553 170.6223 176.8396 174.8533 177.899 179.7451 169.9899 176.8208 178.8652 167.1508 169.1561 179.1524 172.1738 182.8823 181.0496 191.178 176.1535 175.3072 189.8928 180.3628 187.7405 179.5686 174.2868 179.0943 189.5101 185.3381 185.6721 173.8701 178.7232 178.2439 172.3301 173.6091 184.3729 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 7 7 40 40 42 42 8 8 40 40 42 42 7 7 8 8 40 40 5 5 8 8 8 8 8 24 24 24 7 7 7 9 9 9 11 11 18 18 7 36 6 6 6 2 2 11 11 2 2 2 3 3 3 15 15 15 16 16 16 15 15 15 22 22 22 16 16 16 22 22 22 18 18 18 19 19 19 9 9 21 21 22 22 24 24 24 25 25 25 24 24 24 31 31 31 27 27 27 42 42 42 16 16 16 30 30 30 31 31 31 28 28 28 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 6 6 26 26 26 26 26 26 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 9 9 20 20 20 17 17 17 17 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 5 24 5 24 5 24 9 36 9 36 9 36 27 28 27 28 27 28 25 31 25 31 13 39 41 13 39 41 15 25 37 15 25 37 3 13 3 13 20 20 21 22 27 19 34 19 34 5 39 41 5 39 41 9 21 27 9 21 27 30 31 33 30 31 33 25 36 37 25 36 37 28 33 41 28 33 41 28 42 28 42 28 42 16 30 33 16 30 33 15 36 37 15 36 37 33 34 41 33 34 41 28 34 41 28 34 41 28 34 41 5 13 39 5 13 39 5 13 39 -141.4448 -31.8475 78.684 -171.7187 -35.0816 74.5157 112.3295 13.5533 -107.1138 154.11 2.4502 -96.326 4.6782 114.0001 -116.8184 -7.4965 121.4166 -129.2615 135.1166 27.7553 27.9785 -79.3829 -18.476 -170.4987 76.3291 -120.6017 87.3756 -25.7966 104.6108 9.7845 -132.1688 0.3868 -94.4394 123.6073 175.1014 68.9977 62.5761 -43.5276 -49.5001 53.0642 -174.0694 -58.3125 51.9927 -113.2868 -4.7315 135.2247 -116.22 153.7138 -50.7238 56.6604 51.2218 -153.2157 -45.8316 2.6378 129.6907 -94.0183 107.9542 -124.993 11.298 -107.336 3.1181 108.9501 153.0427 -96.5032 9.3288 1.6019 -113.8222 131.9328 108.6502 -6.7739 -121.0189 -49.8814 -175.0425 53.7121 57.1655 -67.9957 160.759 -116.9204 -9.8124 109.2215 -143.6705 -17.1571 89.9509 113.155 -126.228 -0.7772 3.8049 124.4218 -110.1274 -117.3304 -17.7798 116.7673 -6.3099 93.2407 -132.2122 27.5152 -96.2329 149.6177 -78.8807 157.3711 43.2218 -22.4268 102.27 -126.9535 -164.8003 -40.1035 90.673 79.0543 -156.2489 -25.4724 -74.3783 41.3998 158.541 40.7352 156.5134 -86.3454 168.9164 -75.3055 41.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1275.5082467854 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.57D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 46 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00093 0.00175 0.00229 0.00260 0.00344 0.00372 0.00391 0.00427 0.00466 0.00482 0.00531 0.00587 0.00715 0.00804 0.00939 0.00999 0.01133 0.01228 0.01321 0.01379 0.01447 0.01632 0.01857 0.02148 0.02263 0.02383 0.02467 0.02758 0.02876 0.03011 0.03087 0.03219 0.03313 0.03453 0.03499 0.03665 0.03739 0.03945 0.04063 0.04126 0.04239 0.04299 0.04398 0.04515 0.04654 0.04689 0.04870 0.04909 0.04986 0.05135 0.05164 0.05333 0.05419 0.05510 0.05600 0.05632 0.05764 0.05922 0.05949 0.06051 0.06134 0.06226 0.06354 0.06466 0.06474 0.06651 0.06683 0.06802 0.06830 0.06992 0.07030 0.07141 0.07185 0.07243 0.07310 0.07558 0.07619 0.07724 0.07958 0.08043 0.08152 0.08482 0.08583 0.08769 0.08982 0.09476 0.09824 0.10594 0.11213 0.13878 0.18784 0.37302 0.37370 0.39125 0.40258 0.44912 0.46910 0.47123 0.47669 0.48569 0.48833 0.49010 0.49422 0.49602 0.50351 0.50487 0.50755 0.51087 0.51245 0.51508 0.53092 0.54394 0.54945 0.55011 0.55026 0.55078 0.55180 0.55211 0.62858 -2.00628983e-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 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 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 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2.01031 1.73618 1.84768 1.80807 1.89880 1.77133 1.81183 1.80471 1.70883 2.91056 1.83577 1.88569 1.92368 1.78330 1.78547 1.80586 1.81145 1.70921 1.90155 1.83714 1.74613 1.92647 2.19010 1.76056 1.57124 1.86063 2.13759 1.89782 1.84291 1.92768 1.79779 1.84665 1.79719 1.94485 2.07018 1.65124 1.94287 1.85304 2.07954 1.78052 1.89649 1.90464 1.63504 1.89523 2.10711 1.99879 1.55534 1.75156 2.17615 1.96879 2.11809 1.85831 1.93629 2.09953 1.72337 2.10464 1.62233 1.85459 3.08518 3.02325 2.94666 3.03477 3.04865 2.92227 2.97532 3.08357 2.99944 3.13868 3.17936 3.00732 3.05777 3.09685 2.89679 2.93520 3.09785 2.93192 3.17061 3.13176 3.28477 3.06901 3.02892 3.34095 3.17334 3.25988 3.10007 3.03512 3.13016 3.26561 3.23486 3.19616 3.00618 3.14518 3.10819 2.97734 3.04134 3.27591 -2.34487 -0.40801 1.32688 -3.01944 -0.62020 1.31666 1.82864 0.09236 -1.84318 2.70373 0.06214 -1.67414 0.00655 1.95514 -2.07020 -0.12161 2.09335 -2.24125 2.30428 0.37104 0.40398 -1.52926 -0.20470 -2.81474 1.46077 -2.03122 1.64193 -0.36575 1.85620 0.27114 -2.14763 0.01772 -1.56735 2.29707 3.00983 1.14978 0.95411 -0.90593 -1.10640 0.74312 -2.90842 -0.82057 1.08354 -1.97687 0.01520 2.32162 -1.96950 2.70097 -0.92512 0.97465 0.89225 -2.73384 -0.83407 0.01968 2.31693 -1.57675 1.87338 -2.11256 0.27695 -1.82517 0.08500 1.88600 2.70306 -1.66996 0.13105 -0.03914 -2.00505 2.21372 1.87517 -0.09074 -2.15515 -0.88618 -2.98855 0.84867 1.01961 -1.08275 2.75446 -2.08619 -0.08286 1.87291 -2.40695 -0.33032 1.67301 1.97340 -2.19927 0.02160 0.03588 2.14639 -1.91592 -2.05045 -0.30856 1.96831 -0.04612 1.69576 -2.31055 0.52367 -1.55744 2.68735 -1.44319 2.75889 0.72050 -0.43510 1.63053 -2.18355 -2.99468 -0.92905 1.54004 1.27050 -2.94706 -0.47796 -1.20807 0.72422 2.85602 0.73879 2.67108 -1.48030 3.14092 -1.20997 0.92183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001636 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.889509e-09 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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 12 13 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 29 32 32 32 35 35 38 38 7 8 40 42 10 12 12 5 8 24 38 7 9 36 20 11 18 13 38 15 16 22 35 29 18 19 34 21 22 27 24 25 31 35 27 28 42 32 30 31 33 33 34 41 36 37 39 41 1.8348 1.8142 0.9653 0.9898 0.986 1.7766 0.973 0.9788 0.9801 1.7909 1.8325 0.9793 0.9785 1.7483 1.8524 0.9651 1.7693 0.9788 1.8607 0.9791 0.9789 1.7491 1.8416 1.8462 0.9857 0.9651 1.7761 0.9648 0.9889 1.804 0.9841 0.979 1.7121 1.8263 0.9805 0.9849 1.7361 1.7641 0.9651 0.9929 1.7752 0.9817 0.9834 1.7217 0.9887 0.9648 0.965 0.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 40 5 5 8 7 7 9 6 2 2 11 2 2 3 15 15 16 18 18 19 9 9 9 21 21 22 24 24 25 27 27 28 16 16 16 30 30 31 28 28 28 33 33 34 15 15 15 25 25 36 5 5 5 13 13 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 40 42 40 42 42 8 24 24 9 36 36 20 11 18 18 3 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 28 42 42 30 31 33 31 33 33 33 34 41 34 41 41 25 36 37 36 37 37 13 39 41 39 41 41 118.5014 117.547 94.6267 115.1784 99.4664 105.8653 103.5948 108.7919 101.4887 103.8119 103.4052 97.9064 166.7637 105.1819 108.0408 110.2161 102.1719 102.2973 103.4688 103.7881 97.9263 108.9459 105.2596 100.045 110.3621 125.4865 100.8838 90.0075 106.6061 122.4723 108.7466 105.5917 110.4517 103.0058 105.803 102.9806 111.4309 118.6164 94.6128 111.3204 106.1716 119.144 102.012 108.6623 109.1192 93.6854 108.5879 120.7278 114.5246 89.1198 100.3674 124.6925 112.7986 121.3478 106.4686 110.9421 120.277 98.7343 120.6051 92.959 106.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 14 14 16 2 1 2 1 1 4 6 1 7 2 2 1 2 4 1 5 14 14 16 2 1 2 1 1 4 6 1 7 2 2 1 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.7695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2206 168.824 173.8867 174.6716 167.4181 170.4729 176.6737 171.8587 179.8343 182.1714 172.3119 175.2008 177.4326 165.9771 168.181 177.4913 167.9795 181.6723 179.4381 188.2067 175.8412 173.5437 191.4183 181.8214 186.7755 177.6174 173.9038 179.342 187.1052 185.3499 183.1302 172.2386 180.2053 178.0928 170.5931 174.2449 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 7 7 40 40 42 42 8 8 40 40 42 42 7 7 8 8 40 40 5 5 8 8 8 8 8 24 24 24 7 7 7 9 9 9 11 11 18 18 7 36 6 6 6 2 2 11 11 2 2 2 3 3 3 15 15 15 16 16 16 15 15 15 22 22 22 16 16 16 22 22 22 18 18 18 19 19 19 9 9 21 21 22 22 24 24 24 25 25 25 24 24 24 31 31 31 27 27 27 42 42 42 16 16 16 30 30 30 31 31 31 28 28 28 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 6 6 26 26 26 26 26 26 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 9 9 20 20 20 17 17 17 17 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 5 24 5 24 5 24 9 36 9 36 9 36 27 28 27 28 27 28 25 31 25 31 13 39 41 13 39 41 15 25 37 15 25 37 3 13 3 13 20 20 21 22 27 19 34 19 34 5 39 41 5 39 41 9 21 27 9 21 27 30 31 33 30 31 33 25 36 37 25 36 37 28 33 41 28 33 41 28 42 28 42 28 42 16 30 33 16 30 33 15 36 37 15 36 37 33 34 41 33 34 41 28 34 41 28 34 41 28 34 41 5 13 39 5 13 39 5 13 -134.3445 -23.3712 76.0243 -173.0025 -35.5317 75.4416 104.7625 5.284 -105.6069 154.9147 3.5602 -95.9182 0.3821 112.0289 -118.615 -6.9683 119.9434 -128.4099 132.0224 21.2533 23.1438 -87.6253 -11.7223 -161.2748 83.7062 -116.372 94.0755 -20.9435 106.3681 15.5408 -123.0191 1.0287 -89.7985 131.6415 172.4353 65.8637 54.6553 -51.9164 -63.4782 42.4941 -166.5684 -46.932 62.1728 -113.2319 0.8865 133.0563 -112.8252 154.7482 -53.0157 55.8422 51.1197 -156.6442 -47.7863 1.1171 132.7507 -90.3382 107.324 -121.0424 15.8686 -104.5752 4.8731 108.0601 154.8789 -95.6728 7.5142 -2.2412 -114.8753 126.8352 107.4329 -5.2012 -123.4907 -50.7837 -171.2326 48.6202 58.4046 -62.0444 157.8085 -119.5454 -4.7616 107.3065 -137.9096 -18.9343 95.8496 113.0764 -125.9944 1.2444 2.0636 122.9927 -109.7684 -117.4941 -17.6784 112.7541 -2.6497 97.166 -132.4015 30.007 -89.2276 153.9784 -82.6927 158.0728 41.2787 -24.9341 93.4085 -125.1206 -171.5902 -53.2475 88.2234 72.7924 -168.8649 -27.394 -69.2198 41.4931 163.6568 42.3308 153.0436 -84.7926 179.9683 -69.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0438817764 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6222,.2402,-1.9879;-1.1908,-4.1426,-.7089;.3383,-2.7607,-1.3598;-.8197,1.4043,-2.574;-1.3991,.6384,-2.4088;3.4296,1.6999,-.4784;2.8693,1.2129,-1.1157;.0754,1.0359,-2.4332;3.3586,1.1628,.3313;-1.6726,-4.6778,-.0392;-2.4258,-5.0397,-.5153;-.3542,-3.1614,-1.9003;-1.0008,-2.4385,-2.0171;1.1338,2.1752,2.6828;1.3684,2.7894,1.9611;.2081,1.9403,2.4811;-2.6706,-2.9446,1.796;-2.3246,-3.6001,1.1461;-2.1944,-3.1361,2.609;2.6691,.1637,1.7812;3.2219,-.1689,2.495;2.0904,.8589,2.1823;-.9664,3.0752,-.4149;-.9384,2.4699,-1.19;-.0357,3.3108,-.2437;1.1042,-1.3508,.0972;1.6719,-.9151,.7655;.1785,-1.1533,.3633;-1.45,1.627,1.7444;-2.2122,1.9915,2.2049;-1.3308,2.184,.9267;-1.4992,-.8265,.6439;-1.5942,.0286,1.1194;-1.9556,-1.5332,1.1595;1.6911,3.5875,.3287;2.3601,2.9495,-.0235;2.11,4.4529,.3044;-2.1299,-.9853,-1.92;-3.0678,-1.1666,-2.0348;1.9797,-.3162,-2.6875;-1.9939,-.8847,-.9445;1.398,-.381,-1.2471; 0.000000 5.362600 0.000000 3.323914 2.161328 0.000000 2.767908 5.863800 4.490295 0.000000 3.076397 5.078517 3.959002 0.974473 0.000000 2.770589 7.452279 5.498214 4.747111 5.307536 0.000000 1.806188 6.732893 4.717584 3.971380 4.496886 0.978378 0.000000 1.795575 5.602956 3.954218 0.978078 1.527338 3.938652 3.094077 0.000000 3.040549 7.065816 5.232160 5.094763 5.515332 0.974300 1.528320 4.293943 0.000000 6.232116 0.983369 3.076123 6.644119 5.826850 8.179270 7.515870 6.436828 7.717627 0.000000 6.814105 1.538664 3.680644 6.952923 6.072970 8.928032 8.215493 6.844508 8.523272 0.961741 0.000000 3.935062 1.755582 0.965594 4.638555 3.973586 6.322328 5.490153 4.252757 6.120749 2.738826 3.120547 0.000000 3.749126 2.156683 1.526099 3.887153 3.127253 6.254754 5.396554 3.660954 6.122702 3.062289 3.324517 0.976864 0.000000 5.079183 7.537994 6.429456 5.660734 5.890813 3.935720 4.285637 5.347115 3.391744 7.889738 8.657506 7.190146 6.923182 0.000000 4.707265 7.856956 6.549344 5.222420 5.602016 3.374515 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0.4070461 0.2232007 0.2138884 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.91D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 7.22097705e-01 1.55365894e+00 -2.59870337e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000057551 0.002415442 -0.000506719 0.001306993 0.000986174 -0.001797508 0.003470338 0.002345546 0.002485247 -0.000749695 0.002778868 -0.001315509 -0.002403543 -0.002785447 0.000164285 0.002019414 0.001337255 -0.000611585 -0.001426996 -0.001282649 -0.002180474 0.002944327 -0.001079852 0.000266161 -0.000176483 -0.001822883 0.002834898 0.000756600 -0.000676632 0.002634730 -0.002856266 -0.002148952 -0.001479086 0.000202207 -0.002431051 -0.001078496 -0.002332665 0.002530958 -0.000787176 0.000992313 -0.000077498 0.002419312 0.000818224 0.002040165 -0.002498792 -0.003475765 -0.000817101 -0.000129848 -0.002538959 0.000368654 -0.000440478 0.000575293 -0.001219439 -0.001309009 0.001204393 -0.000656075 0.004185377 0.000938379 -0.000482235 -0.002327529 0.001629646 -0.001307939 0.001814036 -0.000346092 0.000893646 0.000982357 -0.001791916 0.001646856 -0.000019226 -0.000106163 -0.000745509 -0.001802457 0.003183556 0.000935693 0.000991568 0.000591587 -0.002725909 -0.001988314 0.000696111 0.001115595 0.000980646 -0.001959205 -0.000204471 0.000400069 0.001567630 -0.000899681 0.000981419 -0.002407257 0.000985438 0.001694797 -0.000220481 0.000291792 0.000085757 0.000279107 -0.000214931 -0.000172082 0.000046155 0.000589272 0.000670923 -0.000019639 0.000678857 -0.000039143 -0.002607502 -0.000567285 0.000980997 0.000895669 -0.000185588 -0.000240179 0.001016463 0.002993815 -0.000194166 0.001585984 0.000262961 -0.002541774 -0.002761702 -0.000447759 -0.000991740 0.000963349 -0.001185878 -0.002442612 0.000498502 -0.000079896 0.001726574 -0.000059462 -0.001152331 0.000594748 0.004185377 0.001593563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74327449616 -1070.74334899504 -0.000074498879 -1070.74334926996 -0.000000274924 -1070.74334975161 -0.000000481648 -1070.74334978625 -0.000000034641 -1070.74334978693 -0.000000000680 -1070.74334978729 -0.000000000355 -1070.74334979 7 1.067088816593e+03 -5.068112957047e+03 1.661919158352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42659.800S Tue Nov 5 10:29:59 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.757809 0.417758 0.332445 -0.751153 0.373445 -0.727089 0.377490 0.372374 0.364844 -0.739234 0.312569 -0.682125 0.364855 -0.738039 0.372877 0.379920 -0.740895 0.426655 0.312739 -0.788372 0.345015 0.419250 -0.786518 0.409030 0.381731 -0.843600 0.457005 0.399891 -0.778130 0.338723 0.438532 -0.930265 0.445782 0.484740 -0.785460 0.420366 0.342946 -0.763110 0.328780 0.325444 0.441995 0.424598 -0.00000 -19.12838 -19.12810 -19.12757 -19.12756 -19.12745 -19.12294 -19.12278 -19.11909 -19.11865 -19.11581 -19.11508 -19.11496 -19.11142 -19.11066 -1.02910 -1.02376 -1.02115 -1.01764 -1.01609 -1.01547 -1.01082 -1.00659 -1.00184 -1.00079 -0.99774 -0.99250 -0.99045 -0.98826 -0.54485 -0.54333 -0.54179 -0.53851 -0.53773 -0.53458 -0.53410 -0.52962 -0.52795 -0.52542 -0.52225 -0.52109 -0.51938 -0.51545 -0.44219 -0.43595 -0.43030 -0.42578 -0.41283 -0.40748 -0.40563 -0.39785 -0.39382 -0.39037 -0.38514 -0.38059 -0.37560 -0.36226 -0.32873 -0.32776 -0.32724 -0.32676 -0.32549 -0.32435 -0.32367 -0.32177 -0.31948 -0.31811 -0.31713 -0.31626 -0.31570 -0.31204 -0.00082 0.02443 0.03725 0.04164 0.05356 0.06191 0.06881 0.08266 0.08653 0.09146 0.10234 0.11023 0.11122 0.11427 0.11999 0.12031 0.12771 0.13294 0.13646 0.14265 0.14574 0.14800 0.16143 0.16611 0.16771 0.17110 0.17416 0.17841 0.18182 0.19017 0.19184 0.19596 0.19754 0.20178 0.20594 0.20947 0.21589 0.22261 0.22552 0.23001 0.23456 0.23628 0.23888 0.24651 0.24767 0.24907 0.25449 0.25865 0.26097 0.26561 0.26989 0.27357 0.27658 0.27927 0.28059 0.28497 0.28787 0.29084 0.29505 0.29665 0.29739 0.29913 0.30382 0.30822 0.31222 0.31986 0.32834 0.33806 0.34483 0.36677 0.37389 0.38791 0.41540 0.42835 0.44142 0.44772 0.45533 0.46518 0.46966 0.47215 0.48560 0.48891 0.49649 0.50367 0.51603 0.52618 0.53803 0.54234 0.54611 0.56081 0.56675 0.57269 0.57859 0.58114 0.59296 0.59691 0.60943 0.62230 0.62339 0.63106 0.63917 0.64522 0.65361 0.65611 0.66424 0.66625 0.66905 0.68087 0.69154 0.70105 0.70763 0.72287 0.94286 0.94673 0.95392 0.96204 0.96686 0.97033 0.97877 0.99279 0.99794 1.00274 1.00558 1.01368 1.02178 1.02317 1.03160 1.03775 1.04068 1.05198 1.05505 1.06103 1.07307 1.07580 1.08065 1.08346 1.08511 1.08856 1.09444 1.09818 1.10594 1.11051 1.11684 1.11955 1.12633 1.12850 1.13608 1.14686 1.14985 1.15708 1.17060 1.17316 1.19296 1.20077 1.21035 1.23666 1.25518 1.27193 1.27520 1.27615 1.28625 1.28983 1.30395 1.30677 1.31698 1.32239 1.32487 1.33226 1.33909 1.35334 1.35596 1.36389 1.36838 1.37874 1.38031 1.38966 1.39291 1.39882 1.41648 1.42472 1.42822 1.44775 1.45169 1.45559 1.45799 1.47506 1.47758 1.49228 1.49883 1.50539 1.52956 1.53970 1.54702 1.54996 1.56706 1.58066 1.58607 1.59743 1.60396 1.61522 1.61714 1.62668 1.64727 1.65071 1.65824 1.68046 1.69606 1.70027 1.70908 1.70925 1.72166 1.74445 1.74842 1.76081 1.76951 1.78449 1.78870 1.80174 1.81086 1.81659 1.84445 1.85437 1.86778 1.90682 2.02327 2.03613 2.03815 2.04153 2.04343 2.05175 2.05825 2.20253 2.21184 2.24825 2.26528 2.27308 2.29704 2.30463 2.31120 2.31260 2.33254 2.34178 2.35343 2.35662 2.37097 2.39997 2.41672 2.42637 2.43553 2.44531 2.47403 2.47848 2.54479 2.56630 2.57306 2.57679 2.58525 2.59823 2.60655 2.67492 2.68975 2.69218 2.70533 2.71747 2.72170 2.72355 2.73695 2.74891 2.76155 2.76981 2.77983 2.78728 2.79660 2.81955 2.82491 2.84625 2.84892 2.86443 2.89048 2.92178 3.06435 3.07018 3.07475 3.07856 3.08533 3.08875 3.09617 3.10114 3.10481 3.10765 3.11468 3.12160 3.12563 3.12687 3.13443 3.13978 3.14752 3.15045 3.15309 3.16394 3.16570 3.16608 3.17174 3.18467 3.18760 3.19466 3.20308 3.21926 3.29603 3.30089 3.30530 3.30813 3.30989 3.31674 3.32758 3.33085 3.34453 3.35182 3.35483 3.35685 3.38574 3.39786 3.68103 3.68669 3.69753 3.70772 3.71671 3.71819 3.72597 3.73464 3.73994 3.74116 3.75751 3.76361 3.76733 3.78763 3.90010 3.91274 3.91782 3.91969 3.92412 3.92779 3.93399 3.93951 3.94260 3.94502 3.96070 3.96215 3.97911 4.03663 4.99845 5.00525 5.01558 5.02388 5.02902 5.04033 5.04386 5.04575 5.04805 5.06660 5.07744 5.09148 5.10050 5.11898 5.37101 5.38979 5.40369 5.41347 5.41978 5.43485 5.43781 5.45269 5.47016 5.47731 5.49053 5.49739 5.53633 5.53886 5.65824 5.66077 5.66522 5.67101 5.67521 5.67751 5.68486 5.70503 5.72033 5.72897 5.73606 5.74414 5.77423 5.78287 49.87925 49.88455 49.90644 49.91303 49.91650 49.92008 49.92473 49.92930 49.93780 49.93964 49.95567 49.96121 49.97013 49.98588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.751430 0.418075 0.340708 -0.763360 0.376341 -0.737010 0.377843 0.378560 0.372106 -0.745898 0.316645 -0.692126 0.354618 -0.742230 0.371539 0.381489 -0.736923 0.419715 0.313247 -0.776593 0.351865 0.404383 -0.791541 0.401548 0.392719 -0.850255 0.478065 0.389165 -0.763256 0.342016 0.422746 -0.893722 0.437956 0.464458 -0.776280 0.407882 0.349291 -0.742706 0.337721 0.330902 0.417765 0.413964 -0.00000 7.69309562e-01 1.42242460e+00 -1.88135560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9554 3.6154 -0.4782 4.1381 -93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773 2.6254 -1.8961 -0.7294 -2.2880 12.7530 2.1773 -9.5432 21.2126 -26.2395 17.0525 -15.5215 66.1784 27.6494 60.6304 -19.3527 -27.7836 -3144.1041 -1539.0966 -1306.1678 -76.8052 90.8643 106.9494 114.5691 192.9716 -16.1124 -1120.6900 -1032.7322 -441.9286 -141.0787 -56.2196 -119.5599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7433498 3.728E-9 4.778E-6 8.0164197,-6.7499812,-1.2664385,4.8473985,1.9270889,3.9413874 C01[X(H28O14)] -0.6075019 -0.7043357 1.3361798 -0.000004418 -0.000008520 -0.000000468 0.000002916 0.000002606 -0.000002670 -0.000007592 -0.000005693 -0.000008493 -0.000001413 -0.000007491 0.000002816 0.000001116 0.000004800 -0.000003969 -0.000013015 -0.000006352 -0.000000270 0.000003368 0.000010245 0.000002326 -0.000010467 0.000010585 -0.000000944 0.000007561 0.000009592 0.000002095 0.000000587 -0.000001712 0.000000544 0.000002439 0.000000809 -0.000002186 -0.000001440 0.000011783 0.000005500 0.000006235 -0.000002995 -0.000003482 0.000005682 -0.000006538 -0.000004278 -0.000001239 0.000000402 0.000003362 0.000000513 0.000000639 -0.000000189 0.000008377 0.000006665 0.000001562 0.000004602 -0.000007874 -0.000007939 -0.000000071 -0.000007510 -0.000002935 -0.000003504 -0.000002491 0.000001485 0.000001787 -0.000000811 -0.000006302 0.000001315 -0.000001749 0.000000128 0.000000286 0.000000008 -0.000003242 -0.000001725 0.000005662 0.000008712 -0.000005000 -0.000001046 0.000002073 0.000000447 -0.000002039 -0.000002200 0.000001413 0.000002566 -0.000004077 0.000002673 0.000003918 -0.000002663 -0.000004381 -0.000006612 0.000001395 0.000004339 -0.000001152 0.000003747 0.000003956 -0.000001117 0.000005255 -0.000008883 -0.000005060 -0.000004595 0.000005679 -0.000003452 0.000002751 0.000000084 -0.000000166 0.000000114 0.000000440 0.000004971 0.000012536 0.000000561 -0.000004332 -0.000002291 -0.000004135 -0.000000834 -0.000004275 -0.000001906 0.000010590 0.000004414 0.000001112 -0.000000873 0.000001032 -0.000001923 0.000006402 0.000000410 0.000000823 -0.000006475 0.000004630 0.000002800 0.000000653 0.000000586 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6964,.2188,-2.1622;-1.1112,-4.1389,-.7007;.324,-2.5723,-1.2646;-.794,1.3855,-2.6131;-1.3765,.6174,-2.4435;3.432,1.5806,-.4373;2.9098,1.1369,-1.137;.1087,1.0104,-2.5413;3.2822,1.0248,.3539;-1.5418,-4.7148,-.0262;-2.2748,-5.1401,-.488;-.3056,-3.0399,-1.8406;-.9994,-2.3707,-2.0106;1.0687,2.1739,2.6987;1.3302,2.7787,1.9744;.1279,1.9787,2.5114;-2.4968,-3.0466,1.9452;-2.1549,-3.6774,1.2693;-1.9867,-3.2292,2.7439;2.5933,.097,1.8017;3.1133,-.3076,2.5064;2.0392,.7977,2.226;-.8643,3.0773,-.4147;-.843,2.4721,-1.1904;.0721,3.2806,-.2139;.9689,-1.2575,.0035;1.5536,-.8691,.6881;.0491,-1.0476,.2859;-1.5576,1.7108,1.8071;-2.3117,2.1282,2.2413;-1.3851,2.2388,.9842;-1.6532,-.7727,.6582;-1.7332,.0666,1.161;-1.9826,-1.5083,1.2216;1.7722,3.5856,.3791;2.4246,2.9328,.0244;2.1835,4.4546,.2988;-2.2006,-.9501,-1.9723;-3.1334,-1.0898,-2.1762;2.0427,-.3589,-2.8537;-2.1425,-.8608,-.9902;1.4087,-.3799,-1.4284; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF243 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6964,.2188,-2.1622;-1.1112,-4.1389,-.7007;.324,-2.5723,-1.2646;-.794,1.3855,-2.6131;-1.3765,.6174,-2.4435;3.432,1.5806,-.4373;2.9098,1.1369,-1.137;.1087,1.0104,-2.5413;3.2822,1.0248,.3539;-1.5418,-4.7148,-.0262;-2.2748,-5.1401,-.488;-.3056,-3.0399,-1.8406;-.9994,-2.3707,-2.0106;1.0687,2.1739,2.6987;1.3302,2.7787,1.9744;.1279,1.9787,2.5114;-2.4968,-3.0466,1.9452;-2.1549,-3.6774,1.2693;-1.9867,-3.2292,2.7439;2.5933,.097,1.8017;3.1133,-.3076,2.5064;2.0392,.7977,2.226;-.8643,3.0773,-.4147;-.843,2.4721,-1.1904;.0721,3.2806,-.2139;.9689,-1.2575,.0035;1.5536,-.8691,.6881;.0491,-1.0476,.2859;-1.5576,1.7108,1.8071;-2.3117,2.1282,2.2413;-1.3851,2.2388,.9842;-1.6532,-.7727,.6582;-1.7332,.0666,1.161;-1.9826,-1.5083,1.2216;1.7722,3.5856,.3791;2.4246,2.9328,.0244;2.1835,4.4546,.2988;-2.2006,-.9501,-1.9723;-3.1334,-1.0898,-2.1762;2.0427,-.3589,-2.8537;-2.1425,-.8608,-.9902;1.4087,-.3799,-1.4284; Optimization 14H2O CONF243 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF243/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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 12 13 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 29 32 32 32 35 35 38 38 7 8 40 42 10 12 12 5 8 24 38 7 9 36 20 11 18 13 38 15 16 22 35 29 18 19 34 21 22 27 24 25 31 35 27 28 42 32 30 31 33 33 34 41 36 37 39 41 1.8348 1.8142 0.9653 0.9898 0.986 1.7766 0.973 0.9788 0.9801 1.7909 1.8325 0.9793 0.9785 1.7483 1.8524 0.9651 1.7693 0.9788 1.8607 0.9791 0.9789 1.7491 1.8416 1.8462 0.9857 0.9651 1.7761 0.9648 0.9889 1.804 0.9841 0.979 1.7121 1.8263 0.9805 0.9849 1.7361 1.7641 0.9651 0.9929 1.7752 0.9817 0.9834 1.7217 0.9887 0.9648 0.965 0.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 40 5 5 8 7 7 9 6 2 2 11 2 2 3 15 15 16 18 18 19 9 9 9 21 21 22 24 24 25 27 27 28 16 16 16 30 30 31 28 28 28 33 33 34 15 15 15 25 25 36 5 5 5 13 13 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 40 42 40 42 42 8 24 24 9 36 36 20 11 18 18 3 13 13 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 28 42 42 30 31 33 31 33 33 33 34 41 34 41 41 25 36 37 36 37 37 13 39 41 39 41 41 118.5014 117.547 94.6267 115.1784 99.4664 105.8653 103.5948 108.7919 101.4887 103.8119 103.4052 97.9064 166.7637 105.1819 108.0408 110.2161 102.1719 102.2973 103.4688 103.7881 97.9263 108.9459 105.2596 100.045 110.3621 125.4865 100.8838 90.0075 106.6061 122.4723 108.7466 105.5917 110.4517 103.0058 105.803 102.9806 111.4309 118.6164 94.6128 111.3204 106.1716 119.144 102.012 108.6623 109.1192 93.6854 108.5879 120.7278 114.5246 89.1198 100.3674 124.6925 112.7986 121.3478 106.4686 110.9421 120.277 98.7343 120.6051 92.959 106.2601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 10 4 1 1 12 14 14 10 14 4 23 20 26 23 29 17 6 32 1 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 2 5 7 8 13 15 16 18 22 24 25 27 28 31 33 34 36 41 42 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 12 38 6 4 38 35 29 17 20 23 35 26 32 29 32 32 35 38 26 14 14 16 2 1 2 1 1 4 6 1 7 2 2 1 2 4 1 5 14 14 16 2 1 2 1 1 4 6 1 7 2 2 1 2 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.7695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2206 168.824 173.8867 174.6716 167.4181 170.4729 176.6737 171.8587 179.8343 182.1714 172.3119 175.2008 177.4326 165.9771 168.181 177.4913 167.9795 181.6723 179.4381 188.2067 175.8412 173.5437 191.4183 181.8214 186.7755 177.6174 173.9038 179.342 187.1052 185.3499 183.1302 172.2386 180.2053 178.0928 170.5931 174.2449 187.7021 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 7 7 40 40 42 42 8 8 40 40 42 42 7 7 8 8 40 40 5 5 8 8 8 8 8 24 24 24 7 7 7 9 9 9 11 11 18 18 7 36 6 6 6 2 2 11 11 2 2 2 3 3 3 15 15 15 16 16 16 15 15 15 22 22 22 16 16 16 22 22 22 18 18 18 19 19 19 9 9 21 21 22 22 24 24 24 25 25 25 24 24 24 31 31 31 27 27 27 42 42 42 16 16 16 30 30 30 31 31 31 28 28 28 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 6 6 26 26 26 26 26 26 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 9 9 20 20 20 17 17 17 17 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 5 24 5 24 5 24 9 36 9 36 9 36 27 28 27 28 27 28 25 31 25 31 13 39 41 13 39 41 15 25 37 15 25 37 3 13 3 13 20 20 21 22 27 19 34 19 34 5 39 41 5 39 41 9 21 27 9 21 27 30 31 33 30 31 33 25 36 37 25 36 37 28 33 41 28 33 41 28 42 28 42 28 42 16 30 33 16 30 33 15 36 37 15 36 37 33 34 41 33 34 41 28 34 41 28 34 41 28 34 41 5 13 39 5 13 39 5 13 39 -134.3445 -23.3712 76.0243 -173.0025 -35.5317 75.4416 104.7625 5.284 -105.6069 154.9147 3.5602 -95.9182 0.3821 112.0289 -118.615 -6.9683 119.9434 -128.4099 132.0224 21.2533 23.1438 -87.6253 -11.7223 -161.2748 83.7062 -116.372 94.0755 -20.9435 106.3681 15.5408 -123.0191 1.0287 -89.7985 131.6415 172.4353 65.8637 54.6553 -51.9164 -63.4782 42.4941 -166.5684 -46.932 62.1728 -113.2319 0.8865 133.0563 -112.8252 154.7482 -53.0157 55.8422 51.1197 -156.6442 -47.7863 1.1171 132.7507 -90.3382 107.324 -121.0424 15.8686 -104.5752 4.8731 108.0601 154.8789 -95.6728 7.5142 -2.2412 -114.8753 126.8352 107.4329 -5.2012 -123.4907 -50.7837 -171.2326 48.6202 58.4046 -62.0444 157.8085 -119.5454 -4.7616 107.3065 -137.9096 -18.9343 95.8496 113.0764 -125.9944 1.2444 2.0636 122.9927 -109.7684 -117.4941 -17.6784 112.7541 -2.6497 97.166 -132.4015 30.007 -89.2276 153.9784 -82.6927 158.0728 41.2787 -24.9341 93.4085 -125.1206 -171.5902 -53.2475 88.2234 72.7924 -168.8649 -27.394 -69.2198 41.4931 163.6568 42.3308 153.0436 -84.7926 179.9683 -69.3188 52.8449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00040 0.00068 0.00089 0.00100 0.00112 0.00138 0.00147 0.00169 0.00180 0.00191 0.00234 0.00250 0.00255 0.00269 0.00286 0.00295 0.00308 0.00339 0.00368 0.00410 0.00427 0.00449 0.00463 0.00472 0.00503 0.00527 0.00571 0.00610 0.00661 0.00672 0.00685 0.00705 0.00764 0.00776 0.00801 0.00844 0.00870 0.00890 0.00902 0.00932 0.00939 0.00979 0.00993 0.01018 0.01047 0.01104 0.01136 0.01166 0.01215 0.01226 0.01248 0.01274 0.01284 0.01316 0.01348 0.01363 0.01395 0.01416 0.01485 0.01505 0.01536 0.01598 0.01668 0.01684 0.01696 0.01730 0.01754 0.01777 0.01785 0.01886 0.01909 0.01990 0.02021 0.02066 0.02355 0.02596 0.03587 0.03716 0.03946 0.04115 0.04223 0.04298 0.04526 0.04637 0.04774 0.05082 0.05382 0.05463 0.06540 0.07658 0.12064 0.31274 0.31671 0.32842 0.35369 0.39736 0.41993 0.42396 0.42944 0.43572 0.43940 0.44289 0.44683 0.45086 0.45457 0.45683 0.45948 0.46575 0.46752 0.46850 0.47379 0.48190 0.52629 0.52678 0.52680 0.52688 0.52776 0.52791 0.52820 Angle between quadratic step and forces= 68.20 degrees. 1 2 0.00061728 0.00000055 0.00000074 0.00000026 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 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 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 3.46720 3.42828 1.82412 1.87038 1.86321 3.35721 1.83869 1.84976 1.85214 3.38426 3.46296 1.85069 1.84905 3.30385 3.50061 1.82370 3.34355 1.84968 3.51628 1.85022 1.84995 3.30529 3.48004 3.48890 1.86268 1.82379 3.35628 1.82313 1.86879 3.40907 1.85969 1.85003 3.23540 3.45114 1.85286 1.86114 3.28081 3.33357 1.82383 1.87622 3.35473 1.85512 1.85839 3.25346 1.86841 1.82325 1.82357 1.86680 2.06824 2.05158 1.65155 2.01024 1.73602 1.84770 1.80807 1.89878 1.77131 1.81186 1.80476 1.70879 2.91058 1.83577 1.88567 1.92363 1.78324 1.78542 1.80587 1.81144 1.70914 1.90146 1.83713 1.74611 1.92618 2.19015 1.76075 1.57093 1.86063 2.13754 1.89799 1.84292 1.92775 1.79779 1.84661 1.79735 1.94484 2.07025 1.65130 1.94291 1.85304 2.07945 1.78044 1.89651 1.90449 1.63512 1.89522 2.10710 1.99883 1.55543 1.75174 2.17629 1.96871 2.11792 1.85823 1.93630 2.09923 1.72324 2.10496 1.62244 1.85459 3.08521 3.02327 2.94653 3.03490 3.04860 2.92200 2.97531 3.08354 2.99950 3.13870 3.17949 3.00741 3.05783 3.09678 2.89685 2.93531 3.09781 2.93180 3.17078 3.13178 3.28483 3.06901 3.02891 3.34088 3.17338 3.25985 3.10001 3.03519 3.13011 3.26560 3.23497 3.19622 3.00613 3.14518 3.10831 2.97741 3.04115 3.27602 -2.34475 -0.40790 1.32687 -3.01946 -0.62014 1.31670 1.82845 0.09222 -1.84319 2.70377 0.06214 -1.67409 0.00667 1.95527 -2.07022 -0.12162 2.09341 -2.24118 2.30423 0.37094 0.40394 -1.52935 -0.20459 -2.81478 1.46095 -2.03107 1.64193 -0.36553 1.85647 0.27124 -2.14709 0.01795 -1.56728 2.29758 3.00956 1.14954 0.95392 -0.90611 -1.10790 0.74166 -2.90717 -0.81912 1.08512 -1.97627 0.01547 2.32227 -1.96917 2.70087 -0.92530 0.97463 0.89221 -2.73396 -0.83403 0.01950 2.31694 -1.57670 1.87316 -2.11259 0.27696 -1.82518 0.08505 1.88600 2.70315 -1.66981 0.13115 -0.03912 -2.00495 2.21369 1.87506 -0.09078 -2.15532 -0.88634 -2.98857 0.84858 1.01935 -1.08288 2.75428 -2.08646 -0.08310 1.87285 -2.40698 -0.33047 1.67289 1.97356 -2.19902 0.02172 0.03602 2.14663 -1.91582 -2.05066 -0.30855 1.96793 -0.04625 1.69587 -2.31084 0.52372 -1.55731 2.68743 -1.44326 2.75889 0.72045 -0.43518 1.63029 -2.18377 -2.99481 -0.92934 1.53979 1.27047 -2.94725 -0.47812 -1.20811 0.72419 2.85635 0.73881 2.67111 -1.47991 3.14104 -1.20984 0.92232 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00036 -0.00028 0.00251 -0.00076 -0.00160 -0.00002 -0.00004 0.00023 0.00063 -0.00045 -0.00021 0.00001 0.00007 -0.00020 0.00021 -0.00019 0.00012 -0.00083 0.00014 -0.00002 -0.00008 0.00001 0.00024 0.00016 -0.00009 0.00023 -0.00009 -0.00022 0.00037 -0.00004 -0.00015 -0.00009 -0.00002 -0.00006 0.00006 0.00009 -0.00015 -0.00037 0.00008 0.00017 0.00006 -0.00009 -0.00031 -0.00018 0.00020 0.00027 -0.00020 0.00002 0.00027 0.00009 -0.00032 -0.00048 0.00044 0.00028 0.00005 -0.00011 0.00080 0.00041 0.00002 -0.00037 0.00018 -0.00021 -0.00013 -0.00038 0.00050 0.00025 -0.00006 -0.00031 0.00031 0.00066 0.00043 0.00078 -0.00042 0.00013 -0.00045 -0.00021 0.00033 -0.00025 0.00018 -0.00005 0.00294 0.00001 -0.00022 0.00277 0.00004 -0.00008 0.00024 0.00012 0.00221 0.00259 -0.00230 -0.00296 -0.00242 -0.00113 -0.00003 -0.00098 0.00012 0.00023 -0.00012 -0.00036 0.00027 -0.00008 -0.00033 -0.00005 -0.00069 -0.00039 0.00007 -0.00058 -0.00028 0.00068 0.00042 0.00070 0.00005 -0.00021 0.00007 -0.00014 0.00061 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-0.00008 0.00024 0.00012 0.00221 0.00259 -0.00230 -0.00296 -0.00242 -0.00113 -0.00003 -0.00098 0.00012 0.00023 -0.00012 -0.00036 0.00027 -0.00008 -0.00033 -0.00005 -0.00069 -0.00039 0.00007 -0.00058 -0.00028 0.00068 0.00042 0.00070 0.00005 -0.00021 0.00007 -0.00014 0.00061 -0.00061 -0.00068 0.00007 -0.00114 -0.00032 0.00052 -0.00024 -0.00001 0.00084 0.00007 0.00058 0.00031 0.00068 0.00041 0.00017 -0.00010 0.00028 -0.00095 -0.00067 0.00036 -0.00086 -0.00058 -0.00025 -0.00040 -0.00303 -0.00036 -0.00051 -0.00313 -0.00083 -0.00031 -0.00079 -0.00039 0.00013 -0.00035 0.00027 -0.00041 0.00052 0.00053 -0.00015 0.00078 0.00041 -0.00027 0.00067 0.00019 0.00013 -0.00041 -0.00049 -0.00055 -0.00109 0.00038 0.00032 -0.00021 3.46733 3.42855 1.82411 1.87038 1.86322 3.35708 1.83865 1.84975 1.85211 3.38451 3.46275 1.85068 1.84904 3.30346 3.50064 1.82370 3.34320 1.84967 3.51637 1.85017 1.84998 3.30501 3.48048 3.48852 1.86271 1.82378 3.35602 1.82312 1.86880 3.40889 1.85966 1.85006 3.23544 3.45092 1.85287 1.86113 3.28068 3.33380 1.82383 1.87623 3.35477 1.85511 1.85839 3.25313 1.86844 1.82324 1.82356 1.86682 2.06755 2.05155 1.65174 2.01051 1.73652 1.84773 1.80805 1.89867 1.77118 1.81190 1.80504 1.70908 2.91029 1.83576 1.88547 1.92352 1.78315 1.78582 1.80590 1.81143 1.70975 1.90092 1.83712 1.74630 1.92713 2.18984 1.76022 1.57135 1.86065 2.13748 1.89847 1.84294 1.92770 1.79751 1.84661 1.79703 1.94463 2.06916 1.65124 1.94379 1.85300 2.07964 1.78061 1.89590 1.90420 1.63519 1.89526 2.10724 1.99930 1.55579 1.75147 2.17881 1.96795 2.11632 1.85820 1.93626 2.09946 1.72387 2.10451 1.62224 1.85460 3.08528 3.02307 2.94675 3.03470 3.04872 2.92116 2.97546 3.08352 2.99942 3.13871 3.17973 3.00757 3.05774 3.09702 2.89676 2.93510 3.09817 2.93176 3.17063 3.13169 3.28481 3.06895 3.02897 3.34097 3.17323 3.25948 3.10009 3.03536 3.13017 3.26551 3.23465 3.19604 3.00633 3.14545 3.10811 2.97743 3.04142 3.27611 -2.34507 -0.40838 1.32731 -3.01919 -0.62010 1.31659 1.82925 0.09263 -1.84317 2.70340 0.06232 -1.67430 0.00654 1.95490 -2.06973 -0.12137 2.09334 -2.24149 2.30454 0.37160 0.40436 -1.52857 -0.20501 -2.81465 1.46049 -2.03129 1.64226 -0.36578 1.85666 0.27119 -2.14415 0.01797 -1.56750 2.30035 3.00960 1.14945 0.95416 -0.90599 -1.10570 0.74426 -2.90947 -0.82208 1.08270 -1.97740 0.01544 2.32129 -1.96905 2.70110 -0.92542 0.97427 0.89247 -2.73404 -0.83435 0.01945 2.31624 -1.57709 1.87322 -2.11317 0.27668 -1.82450 0.08547 1.88671 2.70320 -1.67002 0.13122 -0.03926 -2.00435 2.21308 1.87438 -0.09070 -2.15646 -0.88666 -2.98805 0.84834 1.01935 -1.08204 2.75435 -2.08588 -0.08279 1.87354 -2.40656 -0.33030 1.67279 1.97383 -2.19996 0.02105 0.03638 2.14577 -1.91640 -2.05091 -0.30895 1.96490 -0.04660 1.69536 -2.31397 0.52289 -1.55763 2.68663 -1.44365 2.75902 0.72010 -0.43491 1.62987 -2.18324 -2.99429 -0.92950 1.54057 1.27088 -2.94752 -0.47745 -1.20793 0.72432 2.85594 0.73832 2.67056 -1.48100 3.14142 -1.20952 0.92210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.005059 0.000617 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.946481e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1268.3900612489 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0431634346 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.385870 0.000000 3.237169 2.198139 0.000000 2.786835 5.854646 4.328079 0.000000 3.111362 5.072438 3.801981 0.978850 0.000000 2.800390 7.309064 5.252721 4.757215 5.298509 0.000000 1.834766 6.647718 4.523366 3.994831 4.510995 0.979344 0.000000 1.814170 5.602771 3.809450 0.980108 1.539406 3.974441 3.135959 0.000000 3.081489 6.861348 4.930568 5.054592 5.449331 0.978476 1.540803 4.295781 0.000000 6.276088 0.985968 3.099267 6.668259 5.856875 8.033747 7.435970 6.467484 7.507342 0.000000 6.876884 1.549792 3.735059 7.020911 6.146532 8.816972 8.167156 6.908431 8.342453 0.965062 0.000000 3.837995 1.776561 0.972994 4.518757 3.858183 6.106379 5.317818 4.131270 5.848968 2.761494 3.180962 0.000000 3.741075 2.203398 1.532461 3.809744 3.042694 6.142113 5.324303 3.597404 5.954256 3.118849 3.408080 0.978811 0.000000 5.276816 7.493934 6.228093 5.683859 5.902834 3.971384 4.379198 5.452717 3.423163 7.854630 8.650403 7.048225 6.863533 0.000000 4.878408 7.808254 6.335360 5.243884 5.613815 3.416100 3.856364 5.000993 3.084246 8.270660 9.042504 7.147418 6.915443 0.979094 0.000000 5.234543 7.019811 5.916815 5.240474 5.354182 4.446473 4.664620 5.144645 3.938878 7.350593 8.089949 6.656887 6.374704 0.978950 1.540727 0.000000 6.716902 3.180214 4.299401 6.581946 5.825860 7.889168 7.498878 6.586097 7.246133 2.753428 3.217515 4.374219 4.283427 6.366705 6.969999 5.697690 0.000000 6.464342 2.276662 3.713061 6.523636 5.730195 7.859576 7.390441 6.451307 7.246479 1.769331 2.289537 3.673927 3.714882 6.831745 7.370458 6.224575 0.985686 0.000000 7.037287 3.668700 4.673228 7.170461 6.486683 7.913072 7.622291 7.092077 7.181237 3.174699 3.765621 4.886680 4.931256 6.207329 6.905636 5.625600 0.965108 1.550405 0.000000 4.065956 6.158578 4.655946 5.711787 5.835374 2.813859 3.133276 5.086155 1.852444 6.602650 7.507948 5.613415 5.790614 2.728077 2.969259 3.181621 5.984351 6.088959 5.738265 0.000000 4.907227 6.542944 5.208657 6.659062 6.746497 3.511800 3.924594 6.020297 2.537172 6.892618 7.832712 6.168532 6.447816 3.221092 3.603862 3.760334 6.268201 6.374953 5.882318 0.964758 0.000000 4.439490 6.546794 5.146235 5.638220 5.788227 3.105821 3.490351 5.147706 2.258608 6.948739 7.825271 6.063222 6.100911 1.749085 2.119017 2.264840 5.952612 6.207482 5.717703 0.988919 1.566539 0.000000 4.216891 7.226079 5.835441 2.774935 3.229493 4.549617 4.304739 3.121049 4.690119 7.831203 8.337954 6.305969 5.678549 3.774329 3.257705 3.279240 6.762921 7.080053 7.142000 5.074390 5.984305 4.538743 0.000000 3.531371 6.634511 5.178148 1.790873 2.301036 4.431485 3.983652 2.206136 4.636538 7.314081 7.777500 5.576138 4.914236 4.343790 3.851344 3.858697 6.559229 6.751806 7.020759 5.138297 6.086537 4.773128 0.984107 0.000000 3.976124 7.529025 5.951834 3.177743 3.763311 3.772191 3.674323 3.251461 3.964377 8.158894 8.745991 6.537407 6.026096 3.271206 2.573566 3.020786 7.162051 7.454719 7.440710 4.533694 5.433647 3.998423 0.978996 1.563588 0.000000 2.720135 3.622856 1.937261 4.115862 3.873514 3.783657 3.286467 3.515619 3.268516 4.272950 5.083146 2.863951 3.028280 4.364447 4.506168 4.179701 4.356881 4.149261 4.486952 2.776103 3.430002 3.210725 4.725076 4.314943 4.631022 0.000000 3.054243 4.440869 2.868153 4.636017 4.538945 3.285761 3.032214 4.006169 2.585896 4.988175 5.855071 3.816220 4.006997 3.679313 3.874355 3.669744 4.767356 4.688002 4.725437 1.804004 2.460494 2.319288 4.757793 4.520661 4.497641 0.980492 0.000000 3.211077 3.446057 2.191906 3.877564 3.500597 4.344572 3.870496 3.497462 3.840996 4.009586 4.769472 2.935470 2.850259 4.152042 4.374114 3.757359 3.637384 3.569308 3.865860 3.175063 3.855864 3.336158 4.282567 3.919695 4.357096 0.984871 1.567575 0.000000 5.345087 6.380168 5.596458 4.497488 4.392693 5.472735 5.380955 4.709051 5.099635 6.682036 7.260613 6.118960 5.616473 2.811910 3.083442 1.846248 4.851182 5.447738 5.046229 4.453538 5.136151 3.734464 2.698996 3.174165 3.033902 4.294968 4.193710 3.536100 0.000000 6.253125 7.026578 6.429064 5.140073 5.010402 6.361249 6.297593 5.475426 6.005995 7.249931 7.763951 6.884413 6.327776 3.411534 3.709135 2.459049 5.186610 5.888458 5.390698 5.327106 5.952674 4.549856 3.170177 3.748557 3.610832 5.218540 5.131929 4.413907 0.965128 0.000000 4.845243 6.602191 5.578984 3.744118 3.791853 5.065489 4.915311 4.021105 4.863695 7.028433 7.576791 6.083537 5.510468 2.994151 2.940215 2.165462 5.485923 5.972853 5.775564 4.591680 5.388637 3.917283 1.712102 2.253270 2.155031 4.327545 4.287535 3.653122 0.992855 1.565566 0.000000 4.489703 3.670345 3.293159 4.012169 3.410136 5.709457 5.262150 4.064489 5.261413 4.002654 4.557904 3.633167 3.178587 4.500576 4.821349 3.765251 2.745710 3.010349 3.239708 4.482977 5.133420 4.307960 4.073828 3.821297 4.490715 2.745770 3.208406 1.764051 2.738025 3.369738 3.040956 0.000000 4.778002 4.641017 4.132749 4.106797 3.663726 5.614876 5.289996 4.241479 5.169585 4.930359 5.488414 4.549505 4.066712 3.828324 4.171494 2.990559 3.300053 3.769201 3.664958 4.373825 5.043713 3.987509 3.507455 3.479646 3.934368 3.224088 3.449990 2.276810 1.775245 2.398287 2.207010 0.981686 0.000000 5.288499 3.372608 3.554398 4.948968 4.280043 6.450733 6.041178 4.987655 5.906649 3.468879 4.024690 3.812496 3.486786 5.005126 5.469883 4.275181 1.776068 2.176395 2.297542 4.883927 5.390803 4.743620 4.995618 4.791676 5.405211 3.202852 3.632910 2.283724 3.299378 3.791087 3.801889 0.983416 1.595706 0.000000 4.218986 8.315503 6.535992 4.514372 5.166439 2.727932 3.096613 4.234117 2.972930 8.946773 9.657586 7.289828 6.990735 2.804963 1.841559 3.135679 8.041375 8.304548 8.134028 3.855882 4.634742 3.354740 2.799965 3.247008 1.826264 4.923619 4.470742 4.944181 4.079436 4.719120 3.485528 5.550344 5.028203 6.384090 0.000000 3.560560 7.939562 6.031649 4.439571 5.089200 1.748323 2.193091 3.954945 2.117706 8.615244 9.355218 6.826822 6.632683 3.092944 2.241480 3.517212 7.978982 8.137374 8.051445 3.351003 4.139509 3.091020 3.321216 3.516454 2.390013 4.436039 3.956513 4.642836 4.530960 5.291022 3.989631 5.546299 5.176378 6.370319 0.988718 0.000000 4.923055 9.257576 7.435067 5.173433 5.909188 3.218812 3.687345 4.922758 3.601923 9.902710 10.609232 8.181725 7.877163 3.493406 2.518889 3.905344 8.993641 9.267889 9.078011 4.627679 5.330786 4.136180 3.419848 3.912592 2.469704 5.847317 5.375000 5.901809 4.878529 5.421523 4.256194 6.494230 5.944693 7.332491 0.964822 1.565026 0.000000 4.072931 3.601675 3.083098 2.800774 1.832522 6.362916 5.582937 3.082223 6.274775 4.288859 4.445787 2.824068 1.860735 6.501176 6.476581 5.839769 4.453064 4.236447 5.242330 6.190368 6.979155 6.217409 4.520147 3.763725 5.114293 3.747555 4.601975 3.189023 4.666599 5.219395 4.424337 2.692612 3.327076 3.249593 6.471858 6.360510 7.320480 0.000000 5.003918 3.945048 3.870636 3.433781 2.464243 7.297884 6.523649 3.880089 7.213407 4.505148 4.471296 3.451321 2.494367 7.216203 7.219123 6.482675 4.606566 4.418597 5.486266 7.072984 7.845988 7.049666 5.061264 4.347926 5.764220 4.648480 5.497350 4.023900 5.117892 5.526716 4.911623 3.213248 3.799282 3.611707 7.242518 7.205219 8.070681 0.964989 0.000000 0.965283 5.373154 3.221554 3.338767 3.579406 3.395682 2.436450 2.390194 3.706752 6.310161 6.862805 3.705219 3.743339 6.180021 5.801953 6.157551 7.131674 6.755106 7.470464 4.709992 5.466246 5.209713 5.119254 4.371320 4.909001 3.181891 3.611687 3.782385 6.242489 7.148799 5.764344 5.115102 5.527806 5.842309 5.107200 4.389144 5.755701 4.374005 5.271144 0.000000 4.156497 3.448720 3.014678 3.081939 2.209936 6.110772 5.434904 3.312879 5.898316 4.017966 4.310783 2.974240 2.151277 5.755753 5.838979 5.047594 3.676952 3.610873 4.424570 5.580321 6.336851 5.530032 4.180119 3.582826 4.760054 3.290307 4.059328 2.542916 3.844401 4.405057 3.752200 1.721658 2.378022 2.310147 6.080328 6.023234 6.973499 0.987868 1.562345 4.608783 0.000000 0.989765 4.583562 2.451518 3.061366 3.127646 2.986608 2.153826 2.204879 2.942845 5.428024 6.091991 3.191239 3.178214 4.865272 4.643532 4.767203 5.809118 5.554300 6.087309 3.473430 4.288829 3.890932 4.259899 3.641574 4.081861 1.736128 2.177207 2.287707 4.861962 5.796473 4.525956 3.726063 4.095904 4.449391 4.373217 3.757286 5.192000 3.694286 4.657626 1.560056 3.610341 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8024,-2.5258,-.7458;4.1944,-.5303,-.9855;2.1917,-1.3994,-1.2417;-.5324,-2.2446,2.0137;.4008,-1.9539,2.066;-3.0146,-1.2812,-1.9287;-2.3009,-1.8308,-1.5444;-.662,-2.4328,1.0606;-2.543,-.5007,-2.2835;4.8343,.2127,-1.0889;5.6115,-.0506,-.581;2.9662,-1.8021,-.8118;2.7489,-1.7532,.1414;-2.685,2.3957,-.4644;-3.261,1.6515,-.1941;-2.0322,2.4613,.2622;3.6612,2.4308,.0448;4.107,1.6641,-.3854;3.4838,3.055,-.6695;-1.5522,1.0425,-2.5448;-1.5329,1.5652,-3.3555;-1.9274,1.6268,-1.8407;-2.1865,-.0453,2.3709;-1.5939,-.8207,2.2436;-2.8454,-.0964,1.6486;.6064,-.3023,-1.4318;-.0889,.2139,-1.8917;.8503,.2251,-.6367;-.8951,2.2271,1.6977;-.928,2.8639,2.4222;-1.3507,1.409,2.0278;1.4153,1.0522,.8155;.678,1.5897,1.1777;2.1545,1.6549,.5759;-4.0102,.0282,.2476;-3.7321,-.5138,-.5312;-4.9552,-.1266,.3652;2.1121,-1.3385,1.8398;2.7146,-1.289,2.5919;-.403,-3.3066,-1.149;1.9042,-.4057,1.59;-.2197,-1.7652,-.9937; 0.4070461 0.2232007 0.2138884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.91D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74334978728 -1070.74334979 1 1.067088844456e+03 -5.068112957498e+03 1.661919130939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.10D+01 1.70D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.89D+00 1.48D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.92D-02 1.25D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.66D-05 5.13D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.22D-08 1.95D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.61D-11 5.79D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.69D-14 2.84D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.99D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.074 -0.424 157.831 0.243 0.437 153.639 146.626 -0.723 146.176 1.322 0.201 142.883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13310.300S Tue Nov 5 10:58:13 2024 -19.12838 -19.12810 -19.12757 -19.12756 -19.12745 -19.12294 -19.12278 -19.11909 -19.11866 -19.11581 -19.11508 -19.11496 -19.11142 -19.11066 -1.02910 -1.02376 -1.02115 -1.01764 -1.01609 -1.01547 -1.01082 -1.00659 -1.00184 -1.00079 -0.99774 -0.99250 -0.99045 -0.98826 -0.54485 -0.54333 -0.54179 -0.53851 -0.53773 -0.53459 -0.53410 -0.52962 -0.52795 -0.52542 -0.52225 -0.52109 -0.51938 -0.51545 -0.44219 -0.43595 -0.43030 -0.42578 -0.41283 -0.40748 -0.40563 -0.39785 -0.39382 -0.39037 -0.38514 -0.38059 -0.37560 -0.36226 -0.32873 -0.32776 -0.32724 -0.32676 -0.32549 -0.32435 -0.32367 -0.32177 -0.31948 -0.31811 -0.31713 -0.31626 -0.31570 -0.31204 -0.00082 0.02443 0.03725 0.04164 0.05356 0.06191 0.06881 0.08266 0.08653 0.09146 0.10234 0.11023 0.11122 0.11427 0.11999 0.12031 0.12771 0.13294 0.13646 0.14265 0.14574 0.14800 0.16143 0.16611 0.16771 0.17110 0.17416 0.17841 0.18182 0.19017 0.19184 0.19596 0.19754 0.20178 0.20594 0.20947 0.21589 0.22261 0.22552 0.23001 0.23456 0.23628 0.23888 0.24651 0.24767 0.24907 0.25449 0.25865 0.26097 0.26561 0.26989 0.27357 0.27658 0.27927 0.28059 0.28497 0.28787 0.29084 0.29505 0.29665 0.29739 0.29913 0.30382 0.30822 0.31222 0.31986 0.32834 0.33806 0.34483 0.36677 0.37389 0.38791 0.41540 0.42835 0.44142 0.44772 0.45533 0.46518 0.46966 0.47215 0.48560 0.48891 0.49649 0.50367 0.51603 0.52618 0.53803 0.54234 0.54611 0.56081 0.56675 0.57269 0.57859 0.58114 0.59296 0.59691 0.60943 0.62230 0.62339 0.63106 0.63917 0.64522 0.65361 0.65611 0.66424 0.66625 0.66905 0.68087 0.69154 0.70105 0.70763 0.72287 0.94286 0.94673 0.95392 0.96204 0.96686 0.97033 0.97877 0.99279 0.99794 1.00274 1.00558 1.01368 1.02178 1.02317 1.03160 1.03775 1.04068 1.05198 1.05505 1.06103 1.07307 1.07580 1.08065 1.08346 1.08511 1.08856 1.09444 1.09818 1.10594 1.11051 1.11684 1.11955 1.12633 1.12850 1.13608 1.14686 1.14985 1.15708 1.17060 1.17316 1.19296 1.20077 1.21035 1.23666 1.25518 1.27193 1.27520 1.27615 1.28625 1.28983 1.30395 1.30677 1.31698 1.32239 1.32487 1.33226 1.33909 1.35334 1.35596 1.36389 1.36838 1.37874 1.38031 1.38966 1.39291 1.39882 1.41648 1.42472 1.42822 1.44775 1.45169 1.45559 1.45799 1.47506 1.47758 1.49228 1.49883 1.50539 1.52956 1.53970 1.54702 1.54996 1.56706 1.58066 1.58607 1.59743 1.60396 1.61522 1.61714 1.62668 1.64727 1.65071 1.65824 1.68046 1.69606 1.70027 1.70908 1.70925 1.72166 1.74445 1.74842 1.76081 1.76951 1.78449 1.78870 1.80174 1.81086 1.81659 1.84445 1.85437 1.86778 1.90682 2.02327 2.03613 2.03815 2.04153 2.04343 2.05175 2.05825 2.20253 2.21184 2.24825 2.26528 2.27308 2.29704 2.30463 2.31120 2.31260 2.33254 2.34178 2.35343 2.35662 2.37097 2.39997 2.41672 2.42637 2.43553 2.44531 2.47403 2.47848 2.54479 2.56630 2.57306 2.57679 2.58525 2.59823 2.60655 2.67492 2.68975 2.69218 2.70533 2.71747 2.72170 2.72355 2.73695 2.74891 2.76155 2.76981 2.77983 2.78728 2.79660 2.81955 2.82491 2.84625 2.84892 2.86443 2.89048 2.92177 3.06435 3.07018 3.07475 3.07856 3.08533 3.08875 3.09617 3.10114 3.10481 3.10765 3.11468 3.12160 3.12563 3.12687 3.13443 3.13978 3.14752 3.15045 3.15309 3.16394 3.16570 3.16608 3.17174 3.18467 3.18760 3.19466 3.20308 3.21926 3.29603 3.30089 3.30530 3.30813 3.30989 3.31674 3.32758 3.33085 3.34453 3.35182 3.35483 3.35685 3.38574 3.39786 3.68103 3.68669 3.69753 3.70772 3.71671 3.71819 3.72597 3.73464 3.73994 3.74116 3.75751 3.76361 3.76733 3.78762 3.90010 3.91274 3.91782 3.91969 3.92412 3.92779 3.93399 3.93951 3.94260 3.94502 3.96070 3.96215 3.97911 4.03663 4.99845 5.00525 5.01558 5.02388 5.02902 5.04033 5.04385 5.04575 5.04805 5.06660 5.07744 5.09148 5.10050 5.11898 5.37101 5.38979 5.40369 5.41347 5.41978 5.43485 5.43780 5.45269 5.47016 5.47731 5.49053 5.49739 5.53633 5.53886 5.65824 5.66077 5.66522 5.67101 5.67521 5.67751 5.68486 5.70503 5.72033 5.72897 5.73606 5.74414 5.77423 5.78287 49.87925 49.88455 49.90644 49.91303 49.91650 49.92008 49.92473 49.92930 49.93780 49.93964 49.95567 49.96121 49.97013 49.98588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.751429 0.418075 0.340708 -0.763361 0.376341 -0.737011 0.377843 0.378561 0.372106 -0.745898 0.316645 -0.692126 0.354618 -0.742230 0.371539 0.381488 -0.736923 0.419715 0.313247 -0.776593 0.351866 0.404383 -0.791541 0.401548 0.392719 -0.850255 0.478065 0.389166 -0.763257 0.342016 0.422746 -0.893722 0.437956 0.464458 -0.776280 0.407882 0.349291 -0.742706 0.337721 0.330902 0.417766 0.413963 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.006564 -0.008459 0.012938 -0.011179 0.003199 0.010797 -0.003961 -0.020344 0.002727 0.016975 0.001505 0.008692 -0.019107 0.012780 -0.00000 7.69309606e-01 1.42242587e+00 -1.88135276e-01 1.59073592e+02 -4.23616762e-01 1.57830897e+02 2.43164633e-01 4.37417696e-01 1.53638997e+02 -6.9741 -0.0010 0.0007 0.0009 3.4749 10.2397 27.3406 31.0871 34.0793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3166 30.9520 34.0738 43.9394 48.5392 50.6950 56.7242 60.0734 62.3163 64.5712 67.2095 69.3135 73.8833 84.6328 98.2389 129.3489 154.6949 163.9190 173.6613 179.2021 181.8608 182.8473 185.4924 195.4989 203.3346 208.1828 211.6781 222.2837 225.7488 231.3295 235.0106 240.0480 247.2474 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF243/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF243 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1268.3900612489 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0431634346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.385870 0.000000 3.237169 2.198139 0.000000 2.786835 5.854646 4.328079 0.000000 3.111362 5.072438 3.801981 0.978850 0.000000 2.800390 7.309064 5.252721 4.757215 5.298509 0.000000 1.834766 6.647718 4.523366 3.994831 4.510995 0.979344 0.000000 1.814170 5.602771 3.809450 0.980108 1.539406 3.974441 3.135959 0.000000 3.081489 6.861348 4.930568 5.054592 5.449331 0.978476 1.540803 4.295781 0.000000 6.276088 0.985968 3.099267 6.668259 5.856875 8.033747 7.435970 6.467484 7.507342 0.000000 6.876884 1.549792 3.735059 7.020911 6.146532 8.816972 8.167156 6.908431 8.342453 0.965062 0.000000 3.837995 1.776561 0.972994 4.518757 3.858183 6.106379 5.317818 4.131270 5.848968 2.761494 3.180962 0.000000 3.741075 2.203398 1.532461 3.809744 3.042694 6.142113 5.324303 3.597404 5.954256 3.118849 3.408080 0.978811 0.000000 5.276816 7.493934 6.228093 5.683859 5.902834 3.971384 4.379198 5.452717 3.423163 7.854630 8.650403 7.048225 6.863533 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3.511800 3.924594 6.020297 2.537172 6.892618 7.832712 6.168532 6.447816 3.221092 3.603862 3.760334 6.268201 6.374953 5.882318 0.964758 0.000000 4.439490 6.546794 5.146235 5.638220 5.788227 3.105821 3.490351 5.147706 2.258608 6.948739 7.825271 6.063222 6.100911 1.749085 2.119017 2.264840 5.952612 6.207482 5.717703 0.988919 1.566539 0.000000 4.216891 7.226079 5.835441 2.774935 3.229493 4.549617 4.304739 3.121049 4.690119 7.831203 8.337954 6.305969 5.678549 3.774329 3.257705 3.279240 6.762921 7.080053 7.142000 5.074390 5.984305 4.538743 0.000000 3.531371 6.634511 5.178148 1.790873 2.301036 4.431485 3.983652 2.206136 4.636538 7.314081 7.777500 5.576138 4.914236 4.343790 3.851344 3.858697 6.559229 6.751806 7.020759 5.138297 6.086537 4.773128 0.984107 0.000000 3.976124 7.529025 5.951834 3.177743 3.763311 3.772191 3.674323 3.251461 3.964377 8.158894 8.745991 6.537407 6.026096 3.271206 2.573566 3.020786 7.162051 7.454719 7.440710 4.533694 5.433647 3.998423 0.978996 1.563588 0.000000 2.720135 3.622856 1.937261 4.115862 3.873514 3.783657 3.286467 3.515619 3.268516 4.272950 5.083146 2.863951 3.028280 4.364447 4.506168 4.179701 4.356881 4.149261 4.486952 2.776103 3.430002 3.210725 4.725076 4.314943 4.631022 0.000000 3.054243 4.440869 2.868153 4.636017 4.538945 3.285761 3.032214 4.006169 2.585896 4.988175 5.855071 3.816220 4.006997 3.679313 3.874355 3.669744 4.767356 4.688002 4.725437 1.804004 2.460494 2.319288 4.757793 4.520661 4.497641 0.980492 0.000000 3.211077 3.446057 2.191906 3.877564 3.500597 4.344572 3.870496 3.497462 3.840996 4.009586 4.769472 2.935470 2.850259 4.152042 4.374114 3.757359 3.637384 3.569308 3.865860 3.175063 3.855864 3.336158 4.282567 3.919695 4.357096 0.984871 1.567575 0.000000 5.345087 6.380168 5.596458 4.497488 4.392693 5.472735 5.380955 4.709051 5.099635 6.682036 7.260613 6.118960 5.616473 2.811910 3.083442 1.846248 4.851182 5.447738 5.046229 4.453538 5.136151 3.734464 2.698996 3.174165 3.033902 4.294968 4.193710 3.536100 0.000000 6.253125 7.026578 6.429064 5.140073 5.010402 6.361249 6.297593 5.475426 6.005995 7.249931 7.763951 6.884413 6.327776 3.411534 3.709135 2.459049 5.186610 5.888458 5.390698 5.327106 5.952674 4.549856 3.170177 3.748557 3.610832 5.218540 5.131929 4.413907 0.965128 0.000000 4.845243 6.602191 5.578984 3.744118 3.791853 5.065489 4.915311 4.021105 4.863695 7.028433 7.576791 6.083537 5.510468 2.994151 2.940215 2.165462 5.485923 5.972853 5.775564 4.591680 5.388637 3.917283 1.712102 2.253270 2.155031 4.327545 4.287535 3.653122 0.992855 1.565566 0.000000 4.489703 3.670345 3.293159 4.012169 3.410136 5.709457 5.262150 4.064489 5.261413 4.002654 4.557904 3.633167 3.178587 4.500576 4.821349 3.765251 2.745710 3.010349 3.239708 4.482977 5.133420 4.307960 4.073828 3.821297 4.490715 2.745770 3.208406 1.764051 2.738025 3.369738 3.040956 0.000000 4.778002 4.641017 4.132749 4.106797 3.663726 5.614876 5.289996 4.241479 5.169585 4.930359 5.488414 4.549505 4.066712 3.828324 4.171494 2.990559 3.300053 3.769201 3.664958 4.373825 5.043713 3.987509 3.507455 3.479646 3.934368 3.224088 3.449990 2.276810 1.775245 2.398287 2.207010 0.981686 0.000000 5.288499 3.372608 3.554398 4.948968 4.280043 6.450733 6.041178 4.987655 5.906649 3.468879 4.024690 3.812496 3.486786 5.005126 5.469883 4.275181 1.776068 2.176395 2.297542 4.883927 5.390803 4.743620 4.995618 4.791676 5.405211 3.202852 3.632910 2.283724 3.299378 3.791087 3.801889 0.983416 1.595706 0.000000 4.218986 8.315503 6.535992 4.514372 5.166439 2.727932 3.096613 4.234117 2.972930 8.946773 9.657586 7.289828 6.990735 2.804963 1.841559 3.135679 8.041375 8.304548 8.134028 3.855882 4.634742 3.354740 2.799965 3.247008 1.826264 4.923619 4.470742 4.944181 4.079436 4.719120 3.485528 5.550344 5.028203 6.384090 0.000000 3.560560 7.939562 6.031649 4.439571 5.089200 1.748323 2.193091 3.954945 2.117706 8.615244 9.355218 6.826822 6.632683 3.092944 2.241480 3.517212 7.978982 8.137374 8.051445 3.351003 4.139509 3.091020 3.321216 3.516454 2.390013 4.436039 3.956513 4.642836 4.530960 5.291022 3.989631 5.546299 5.176378 6.370319 0.988718 0.000000 4.923055 9.257576 7.435067 5.173433 5.909188 3.218812 3.687345 4.922758 3.601923 9.902710 10.609232 8.181725 7.877163 3.493406 2.518889 3.905344 8.993641 9.267889 9.078011 4.627679 5.330786 4.136180 3.419848 3.912592 2.469704 5.847317 5.375000 5.901809 4.878529 5.421523 4.256194 6.494230 5.944693 7.332491 0.964822 1.565026 0.000000 4.072931 3.601675 3.083098 2.800774 1.832522 6.362916 5.582937 3.082223 6.274775 4.288859 4.445787 2.824068 1.860735 6.501176 6.476581 5.839769 4.453064 4.236447 5.242330 6.190368 6.979155 6.217409 4.520147 3.763725 5.114293 3.747555 4.601975 3.189023 4.666599 5.219395 4.424337 2.692612 3.327076 3.249593 6.471858 6.360510 7.320480 0.000000 5.003918 3.945048 3.870636 3.433781 2.464243 7.297884 6.523649 3.880089 7.213407 4.505148 4.471296 3.451321 2.494367 7.216203 7.219123 6.482675 4.606566 4.418597 5.486266 7.072984 7.845988 7.049666 5.061264 4.347926 5.764220 4.648480 5.497350 4.023900 5.117892 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4.288829 3.890932 4.259899 3.641574 4.081861 1.736128 2.177207 2.287707 4.861962 5.796473 4.525956 3.726063 4.095904 4.449391 4.373217 3.757286 5.192000 3.694286 4.657626 1.560056 3.610341 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.4070461 0.2232007 0.2138884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.91D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74334978732 -1070.74334979 1 1.067088804017e+03 -5.068112945794e+03 1.661919159674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT170.900S Tue Nov 5 10:58:35 2024 -19.12838 -19.12810 -19.12757 -19.12756 -19.12745 -19.12294 -19.12278 -19.11909 -19.11865 -19.11581 -19.11508 -19.11496 -19.11142 -19.11066 -1.02910 -1.02376 -1.02115 -1.01764 -1.01609 -1.01547 -1.01082 -1.00659 -1.00184 -1.00079 -0.99774 -0.99250 -0.99045 -0.98826 -0.54485 -0.54333 -0.54179 -0.53851 -0.53773 -0.53458 -0.53410 -0.52962 -0.52795 -0.52542 -0.52225 -0.52109 -0.51938 -0.51545 -0.44219 -0.43595 -0.43030 -0.42578 -0.41283 -0.40748 -0.40563 -0.39785 -0.39382 -0.39037 -0.38514 -0.38059 -0.37560 -0.36226 -0.32873 -0.32776 -0.32724 -0.32676 -0.32549 -0.32435 -0.32367 -0.32177 -0.31948 -0.31811 -0.31713 -0.31626 -0.31570 -0.31204 -0.00082 0.02443 0.03725 0.04164 0.05356 0.06191 0.06881 0.08266 0.08653 0.09146 0.10234 0.11023 0.11122 0.11427 0.11999 0.12031 0.12771 0.13294 0.13646 0.14265 0.14574 0.14800 0.16143 0.16611 0.16771 0.17110 0.17416 0.17841 0.18182 0.19017 0.19184 0.19596 0.19754 0.20178 0.20594 0.20947 0.21589 0.22261 0.22552 0.23001 0.23456 0.23628 0.23888 0.24651 0.24767 0.24907 0.25449 0.25865 0.26097 0.26561 0.26989 0.27357 0.27658 0.27927 0.28059 0.28497 0.28787 0.29084 0.29505 0.29665 0.29739 0.29913 0.30382 0.30822 0.31222 0.31986 0.32834 0.33806 0.34483 0.36677 0.37389 0.38791 0.41540 0.42835 0.44142 0.44772 0.45533 0.46518 0.46966 0.47215 0.48560 0.48891 0.49649 0.50367 0.51603 0.52618 0.53803 0.54234 0.54611 0.56081 0.56675 0.57269 0.57859 0.58114 0.59296 0.59691 0.60943 0.62230 0.62339 0.63106 0.63917 0.64522 0.65361 0.65611 0.66424 0.66625 0.66905 0.68087 0.69154 0.70105 0.70763 0.72287 0.94286 0.94673 0.95392 0.96204 0.96686 0.97033 0.97877 0.99279 0.99794 1.00274 1.00558 1.01368 1.02178 1.02317 1.03160 1.03775 1.04068 1.05198 1.05505 1.06103 1.07307 1.07580 1.08065 1.08346 1.08511 1.08856 1.09444 1.09818 1.10594 1.11051 1.11684 1.11955 1.12633 1.12850 1.13608 1.14686 1.14985 1.15708 1.17060 1.17316 1.19296 1.20077 1.21035 1.23666 1.25518 1.27193 1.27520 1.27615 1.28625 1.28983 1.30395 1.30677 1.31698 1.32239 1.32487 1.33226 1.33909 1.35334 1.35596 1.36389 1.36838 1.37874 1.38031 1.38966 1.39291 1.39882 1.41648 1.42472 1.42822 1.44775 1.45169 1.45559 1.45799 1.47506 1.47758 1.49228 1.49883 1.50539 1.52956 1.53970 1.54702 1.54996 1.56706 1.58066 1.58607 1.59743 1.60396 1.61522 1.61714 1.62668 1.64727 1.65071 1.65824 1.68046 1.69606 1.70027 1.70908 1.70925 1.72166 1.74445 1.74842 1.76081 1.76951 1.78449 1.78870 1.80174 1.81086 1.81659 1.84445 1.85437 1.86778 1.90682 2.02327 2.03613 2.03815 2.04153 2.04343 2.05175 2.05825 2.20253 2.21184 2.24825 2.26528 2.27308 2.29704 2.30463 2.31120 2.31260 2.33254 2.34178 2.35343 2.35662 2.37097 2.39997 2.41672 2.42637 2.43553 2.44531 2.47403 2.47848 2.54479 2.56630 2.57306 2.57679 2.58525 2.59823 2.60655 2.67492 2.68975 2.69218 2.70533 2.71747 2.72170 2.72355 2.73695 2.74891 2.76155 2.76981 2.77983 2.78728 2.79660 2.81955 2.82491 2.84625 2.84892 2.86443 2.89048 2.92178 3.06435 3.07018 3.07475 3.07856 3.08533 3.08875 3.09617 3.10114 3.10481 3.10765 3.11468 3.12160 3.12563 3.12687 3.13443 3.13978 3.14752 3.15045 3.15309 3.16394 3.16570 3.16608 3.17174 3.18467 3.18760 3.19466 3.20308 3.21926 3.29603 3.30089 3.30530 3.30813 3.30989 3.31674 3.32758 3.33085 3.34453 3.35182 3.35483 3.35685 3.38574 3.39786 3.68103 3.68669 3.69753 3.70772 3.71671 3.71819 3.72597 3.73464 3.73994 3.74116 3.75751 3.76361 3.76733 3.78763 3.90010 3.91274 3.91782 3.91969 3.92412 3.92779 3.93399 3.93951 3.94260 3.94502 3.96070 3.96215 3.97911 4.03663 4.99845 5.00525 5.01558 5.02389 5.02902 5.04033 5.04386 5.04575 5.04805 5.06660 5.07744 5.09148 5.10050 5.11898 5.37101 5.38979 5.40369 5.41347 5.41978 5.43485 5.43781 5.45269 5.47016 5.47731 5.49053 5.49739 5.53633 5.53886 5.65824 5.66077 5.66522 5.67101 5.67521 5.67751 5.68486 5.70503 5.72033 5.72897 5.73606 5.74414 5.77423 5.78287 49.87925 49.88455 49.90644 49.91303 49.91650 49.92008 49.92473 49.92930 49.93780 49.93964 49.95567 49.96121 49.97013 49.98588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.751431 0.418075 0.340708 -0.763360 0.376341 -0.737010 0.377843 0.378560 0.372105 -0.745898 0.316645 -0.692126 0.354617 -0.742230 0.371539 0.381489 -0.736923 0.419715 0.313247 -0.776593 0.351865 0.404383 -0.791541 0.401548 0.392719 -0.850254 0.478064 0.389165 -0.763256 0.342015 0.422746 -0.893722 0.437956 0.464458 -0.776280 0.407882 0.349291 -0.742706 0.337721 0.330903 0.417765 0.413964 -0.00000 1.9554 3.6154 -0.4782 4.1381 -93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773 2.6254 -1.8961 -0.7294 -2.2880 12.7530 2.1773 -9.5432 21.2126 -26.2395 17.0525 -15.5215 66.1783 27.6494 60.6303 -19.3527 -27.7837 -3144.1042 -1539.0966 -1306.1680 -76.8052 90.8644 106.9494 114.5691 192.9716 -16.1124 -1120.6900 -1032.7323 -441.9287 -141.0786 -56.2196 -119.5599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF243 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7433498 RMSD=5.058e-09 Dipole=-0.6075014,-0.7043361,1.3361795 Quadrupole=8.0164226,-6.7499815,-1.2664411,4.8473998,1.9270881,3.9413889 PG=C01 [X(H28O14)] 0 1.6963971838 0.2187634963 -2.1622200282 0 -1.1111635424 -4.1388863706 -0.7006840718 0 0.323953549 -2.5722977477 -1.2646460444 0 -0.7939567487 1.3854933173 -2.6131388746 0 -1.3764814704 0.6173590473 -2.4434873301 0 3.4320303164 1.5805944269 -0.4373490639 0 2.9098061653 1.1368686839 -1.1369946799 0 0.1086847198 1.0104136055 -2.5412623178 0 3.2822445796 1.0248224829 0.3539142318 0 -1.5418489515 -4.7148468768 -0.0262120553 0 -2.2748207121 -5.1401411548 -0.4879725999 0 -0.3056140517 -3.0398745754 -1.8406097425 0 -0.9994129242 -2.3706905028 -2.0106300561 0 1.0686995301 2.1739385091 2.6986520615 0 1.3301663307 2.778677927 1.9743940575 0 0.1278663099 1.9787163206 2.5113998217 0 -2.4968071843 -3.0466376746 1.9452079864 0 -2.1549494881 -3.6773586861 1.2692638246 0 -1.9867024941 -3.2291538777 2.7439031 0 2.5932966779 0.0970398182 1.8017119489 0 3.1132886295 -0.307621134 2.5064218303 0 2.0392282408 0.7977271305 2.2259844379 0 -0.8642867329 3.077310524 -0.4147136312 0 -0.8430346239 2.4720893537 -1.1904210478 0 0.0720649053 3.2806276746 -0.2138633114 0 0.9689382084 -1.2575120706 0.0035471422 0 1.5535985485 -0.8690973039 0.6881422833 0 0.0490570139 -1.0476461854 0.2859409028 0 -1.5575948311 1.7107536657 1.8070937606 0 -2.3117230653 2.1282077967 2.2412524605 0 -1.3851429278 2.2388139107 0.9841880372 0 -1.6532187514 -0.7727052431 0.6581520958 0 -1.7332373705 0.0666119428 1.160994866 0 -1.9826218808 -1.5083204811 1.2215975355 0 1.7722327592 3.5855923199 0.3791495325 0 2.4246077745 2.9328386308 0.0243513225 0 2.1835407823 4.4546413953 0.2987750252 0 -2.2005796131 -0.9501062639 -1.9722633984 0 -3.1333705056 -1.0898003488 -2.176202128 0 2.0426999439 -0.3588881908 -2.8537143684 0 -2.1425326022 -0.860753673 -0.9901582143 0 1.4087041662 -0.3799412834 -1.428449565 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6964,.2188,-2.1622;-1.1112,-4.1389,-.7007;.324,-2.5723,-1.2646;-.794,1.3855,-2.6131;-1.3765,.6174,-2.4435;3.432,1.5806,-.4373;2.9098,1.1369,-1.137;.1087,1.0104,-2.5413;3.2822,1.0248,.3539;-1.5418,-4.7148,-.0262;-2.2748,-5.1401,-.488;-.3056,-3.0399,-1.8406;-.9994,-2.3707,-2.0106;1.0687,2.1739,2.6987;1.3302,2.7787,1.9744;.1279,1.9787,2.5114;-2.4968,-3.0466,1.9452;-2.1549,-3.6774,1.2693;-1.9867,-3.2292,2.7439;2.5933,.097,1.8017;3.1133,-.3076,2.5064;2.0392,.7977,2.226;-.8643,3.0773,-.4147;-.843,2.4721,-1.1904;.0721,3.2806,-.2139;.9689,-1.2575,.0035;1.5536,-.8691,.6881;.0491,-1.0476,.2859;-1.5576,1.7108,1.8071;-2.3117,2.1282,2.2413;-1.3851,2.2388,.9842;-1.6532,-.7727,.6582;-1.7332,.0666,1.161;-1.9826,-1.5083,1.2216;1.7722,3.5856,.3791;2.4246,2.9328,.0244;2.1835,4.4546,.2988;-2.2006,-.9501,-1.9723;-3.1334,-1.0898,-2.1762;2.0427,-.3589,-2.8537;-2.1425,-.8608,-.9902;1.4087,-.3799,-1.4284; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF243/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF243 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1268.3900612489 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0431634346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.385870 0.000000 3.237169 2.198139 0.000000 2.786835 5.854646 4.328079 0.000000 3.111362 5.072438 3.801981 0.978850 0.000000 2.800390 7.309064 5.252721 4.757215 5.298509 0.000000 1.834766 6.647718 4.523366 3.994831 4.510995 0.979344 0.000000 1.814170 5.602771 3.809450 0.980108 1.539406 3.974441 3.135959 0.000000 3.081489 6.861348 4.930568 5.054592 5.449331 0.978476 1.540803 4.295781 0.000000 6.276088 0.985968 3.099267 6.668259 5.856875 8.033747 7.435970 6.467484 7.507342 0.000000 6.876884 1.549792 3.735059 7.020911 6.146532 8.816972 8.167156 6.908431 8.342453 0.965062 0.000000 3.837995 1.776561 0.972994 4.518757 3.858183 6.106379 5.317818 4.131270 5.848968 2.761494 3.180962 0.000000 3.741075 2.203398 1.532461 3.809744 3.042694 6.142113 5.324303 3.597404 5.954256 3.118849 3.408080 0.978811 0.000000 5.276816 7.493934 6.228093 5.683859 5.902834 3.971384 4.379198 5.452717 3.423163 7.854630 8.650403 7.048225 6.863533 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4.288829 3.890932 4.259899 3.641574 4.081861 1.736128 2.177207 2.287707 4.861962 5.796473 4.525956 3.726063 4.095904 4.449391 4.373217 3.757286 5.192000 3.694286 4.657626 1.560056 3.610341 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8024,-2.5258,-.7458;4.1944,-.5303,-.9855;2.1917,-1.3994,-1.2417;-.5324,-2.2446,2.0137;.4008,-1.9539,2.066;-3.0146,-1.2812,-1.9287;-2.3009,-1.8308,-1.5444;-.662,-2.4328,1.0606;-2.543,-.5007,-2.2835;4.8343,.2127,-1.0889;5.6115,-.0506,-.581;2.9662,-1.8021,-.8118;2.7489,-1.7532,.1414;-2.685,2.3957,-.4644;-3.261,1.6515,-.1941;-2.0322,2.4613,.2622;3.6612,2.4308,.0448;4.107,1.6641,-.3854;3.4838,3.055,-.6695;-1.5522,1.0425,-2.5448;-1.5329,1.5652,-3.3555;-1.9274,1.6268,-1.8407;-2.1865,-.0453,2.3709;-1.5939,-.8207,2.2436;-2.8454,-.0964,1.6486;.6064,-.3023,-1.4318;-.0889,.2139,-1.8917;.8503,.2251,-.6367;-.8951,2.2271,1.6977;-.928,2.8639,2.4222;-1.3507,1.409,2.0278;1.4153,1.0522,.8155;.678,1.5897,1.1777;2.1545,1.6549,.5759;-4.0102,.0282,.2476;-3.7321,-.5138,-.5312;-4.9552,-.1266,.3652;2.1121,-1.3385,1.8398;2.7146,-1.289,2.5919;-.403,-3.3066,-1.149;1.9042,-.4057,1.59;-.2197,-1.7652,-.9937; 0.4070461 0.2232007 0.2138884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.91D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74334978732 -1070.74334979 1 1.067088804017e+03 -5.068112945794e+03 1.661919159674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT10428.800S Tue Nov 5 11:23:28 2024 -19.12838 -19.12810 -19.12757 -19.12756 -19.12745 -19.12294 -19.12278 -19.11909 -19.11865 -19.11581 -19.11508 -19.11496 -19.11142 -19.11066 -1.02910 -1.02376 -1.02115 -1.01764 -1.01609 -1.01547 -1.01082 -1.00659 -1.00184 -1.00079 -0.99774 -0.99250 -0.99045 -0.98826 -0.54485 -0.54333 -0.54179 -0.53851 -0.53773 -0.53458 -0.53410 -0.52962 -0.52795 -0.52542 -0.52225 -0.52109 -0.51938 -0.51545 -0.44219 -0.43595 -0.43030 -0.42578 -0.41283 -0.40748 -0.40563 -0.39785 -0.39382 -0.39037 -0.38514 -0.38059 -0.37560 -0.36226 -0.32873 -0.32776 -0.32724 -0.32676 -0.32549 -0.32435 -0.32367 -0.32177 -0.31948 -0.31811 -0.31713 -0.31626 -0.31570 -0.31204 -0.00082 0.02443 0.03725 0.04164 0.05356 0.06191 0.06881 0.08266 0.08653 0.09146 0.10234 0.11023 0.11122 0.11427 0.11999 0.12031 0.12771 0.13294 0.13646 0.14265 0.14574 0.14800 0.16143 0.16611 0.16771 0.17110 0.17416 0.17841 0.18182 0.19017 0.19184 0.19596 0.19754 0.20178 0.20594 0.20947 0.21589 0.22261 0.22552 0.23001 0.23456 0.23628 0.23888 0.24651 0.24767 0.24907 0.25449 0.25865 0.26097 0.26561 0.26989 0.27357 0.27658 0.27927 0.28059 0.28497 0.28787 0.29084 0.29505 0.29665 0.29739 0.29913 0.30382 0.30822 0.31222 0.31986 0.32834 0.33806 0.34483 0.36677 0.37389 0.38791 0.41540 0.42835 0.44142 0.44772 0.45533 0.46518 0.46966 0.47215 0.48560 0.48891 0.49649 0.50367 0.51603 0.52618 0.53803 0.54234 0.54611 0.56081 0.56675 0.57269 0.57859 0.58114 0.59296 0.59691 0.60943 0.62230 0.62339 0.63106 0.63917 0.64522 0.65361 0.65611 0.66424 0.66625 0.66905 0.68087 0.69154 0.70105 0.70763 0.72287 0.94286 0.94673 0.95392 0.96204 0.96686 0.97033 0.97877 0.99279 0.99794 1.00274 1.00558 1.01368 1.02178 1.02317 1.03160 1.03775 1.04068 1.05198 1.05505 1.06103 1.07307 1.07580 1.08065 1.08346 1.08511 1.08856 1.09444 1.09818 1.10594 1.11051 1.11684 1.11955 1.12633 1.12850 1.13608 1.14686 1.14985 1.15708 1.17060 1.17316 1.19296 1.20077 1.21035 1.23666 1.25518 1.27193 1.27520 1.27615 1.28625 1.28983 1.30395 1.30677 1.31698 1.32239 1.32487 1.33226 1.33909 1.35334 1.35596 1.36389 1.36838 1.37874 1.38031 1.38966 1.39291 1.39882 1.41648 1.42472 1.42822 1.44775 1.45169 1.45559 1.45799 1.47506 1.47758 1.49228 1.49883 1.50539 1.52956 1.53970 1.54702 1.54996 1.56706 1.58066 1.58607 1.59743 1.60396 1.61522 1.61714 1.62668 1.64727 1.65071 1.65824 1.68046 1.69606 1.70027 1.70908 1.70925 1.72166 1.74445 1.74842 1.76081 1.76951 1.78449 1.78870 1.80174 1.81086 1.81659 1.84445 1.85437 1.86778 1.90682 2.02327 2.03613 2.03815 2.04153 2.04343 2.05175 2.05825 2.20253 2.21184 2.24825 2.26528 2.27308 2.29704 2.30463 2.31120 2.31260 2.33254 2.34178 2.35343 2.35662 2.37097 2.39997 2.41672 2.42637 2.43553 2.44531 2.47403 2.47848 2.54479 2.56630 2.57306 2.57679 2.58525 2.59823 2.60655 2.67492 2.68975 2.69218 2.70533 2.71747 2.72170 2.72355 2.73695 2.74891 2.76155 2.76981 2.77983 2.78728 2.79660 2.81955 2.82491 2.84625 2.84892 2.86443 2.89048 2.92178 3.06435 3.07018 3.07475 3.07856 3.08533 3.08875 3.09617 3.10114 3.10481 3.10765 3.11468 3.12160 3.12563 3.12687 3.13443 3.13978 3.14752 3.15045 3.15309 3.16394 3.16570 3.16608 3.17174 3.18467 3.18760 3.19466 3.20308 3.21926 3.29603 3.30089 3.30530 3.30813 3.30989 3.31674 3.32758 3.33085 3.34453 3.35182 3.35483 3.35685 3.38574 3.39786 3.68103 3.68669 3.69753 3.70772 3.71671 3.71819 3.72597 3.73464 3.73994 3.74116 3.75751 3.76361 3.76733 3.78763 3.90010 3.91274 3.91782 3.91969 3.92412 3.92779 3.93399 3.93951 3.94260 3.94502 3.96070 3.96215 3.97911 4.03663 4.99845 5.00525 5.01558 5.02389 5.02902 5.04033 5.04386 5.04575 5.04805 5.06660 5.07744 5.09148 5.10050 5.11898 5.37101 5.38979 5.40369 5.41347 5.41978 5.43485 5.43781 5.45269 5.47016 5.47731 5.49053 5.49739 5.53633 5.53886 5.65824 5.66077 5.66522 5.67101 5.67521 5.67751 5.68486 5.70503 5.72033 5.72897 5.73606 5.74414 5.77423 5.78287 49.87925 49.88455 49.90644 49.91303 49.91650 49.92008 49.92473 49.92930 49.93780 49.93964 49.95567 49.96121 49.97013 49.98588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.751431 0.418075 0.340708 -0.763360 0.376341 -0.737010 0.377843 0.378560 0.372105 -0.745898 0.316645 -0.692126 0.354617 -0.742230 0.371539 0.381489 -0.736923 0.419715 0.313247 -0.776593 0.351865 0.404383 -0.791541 0.401548 0.392719 -0.850254 0.478064 0.389165 -0.763256 0.342015 0.422746 -0.893722 0.437956 0.464458 -0.776280 0.407882 0.349291 -0.742706 0.337721 0.330903 0.417765 0.413964 -0.00000 1.9554 3.6154 -0.4782 4.1381 -93.5404 -98.0619 -96.8952 -2.2880 12.7530 2.1773 2.6254 -1.8961 -0.7294 -2.2880 12.7530 2.1773 -9.5432 21.2126 -26.2395 17.0525 -15.5215 66.1783 27.6494 60.6303 -19.3527 -27.7837 -3144.1042 -1539.0966 -1306.1680 -76.8052 90.8644 106.9494 114.5691 192.9716 -16.1124 -1120.6900 -1032.7323 -441.9287 -141.0786 -56.2196 -119.5599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF243 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7433498 RMSD=5.058e-09 Dipole=-0.6075014,-0.7043361,1.3361795 Quadrupole=8.0164226,-6.7499815,-1.2664411,4.8473998,1.9270881,3.9413889 PG=C01 [X(H28O14)] 0 1.6963971838 0.2187634963 -2.1622200282 0 -1.1111635424 -4.1388863706 -0.7006840718 0 0.323953549 -2.5722977477 -1.2646460444 0 -0.7939567487 1.3854933173 -2.6131388746 0 -1.3764814704 0.6173590473 -2.4434873301 0 3.4320303164 1.5805944269 -0.4373490639 0 2.9098061653 1.1368686839 -1.1369946799 0 0.1086847198 1.0104136055 -2.5412623178 0 3.2822445796 1.0248224829 0.3539142318 0 -1.5418489515 -4.7148468768 -0.0262120553 0 -2.2748207121 -5.1401411548 -0.4879725999 0 -0.3056140517 -3.0398745754 -1.8406097425 0 -0.9994129242 -2.3706905028 -2.0106300561 0 1.0686995301 2.1739385091 2.6986520615 0 1.3301663307 2.778677927 1.9743940575 0 0.1278663099 1.9787163206 2.5113998217 0 -2.4968071843 -3.0466376746 1.9452079864 0 -2.1549494881 -3.6773586861 1.2692638246 0 -1.9867024941 -3.2291538777 2.7439031 0 2.5932966779 0.0970398182 1.8017119489 0 3.1132886295 -0.307621134 2.5064218303 0 2.0392282408 0.7977271305 2.2259844379 0 -0.8642867329 3.077310524 -0.4147136312 0 -0.8430346239 2.4720893537 -1.1904210478 0 0.0720649053 3.2806276746 -0.2138633114 0 0.9689382084 -1.2575120706 0.0035471422 0 1.5535985485 -0.8690973039 0.6881422833 0 0.0490570139 -1.0476461854 0.2859409028 0 -1.5575948311 1.7107536657 1.8070937606 0 -2.3117230653 2.1282077967 2.2412524605 0 -1.3851429278 2.2388139107 0.9841880372 0 -1.6532187514 -0.7727052431 0.6581520958 0 -1.7332373705 0.0666119428 1.160994866 0 -1.9826218808 -1.5083204811 1.2215975355 0 1.7722327592 3.5855923199 0.3791495325 0 2.4246077745 2.9328386308 0.0243513225 0 2.1835407823 4.4546413953 0.2987750252 0 -2.2005796131 -0.9501062639 -1.9722633984 0 -3.1333705056 -1.0898003488 -2.176202128 0 2.0426999439 -0.3588881908 -2.8537143684 0 -2.1425326022 -0.860753673 -0.9901582143 0 1.4087041662 -0.3799412834 -1.428449565 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6964,.2188,-2.1622;-1.1112,-4.1389,-.7007;.324,-2.5723,-1.2646;-.794,1.3855,-2.6131;-1.3765,.6174,-2.4435;3.432,1.5806,-.4373;2.9098,1.1369,-1.137;.1087,1.0104,-2.5413;3.2822,1.0248,.3539;-1.5418,-4.7148,-.0262;-2.2748,-5.1401,-.488;-.3056,-3.0399,-1.8406;-.9994,-2.3707,-2.0106;1.0687,2.1739,2.6987;1.3302,2.7787,1.9744;.1279,1.9787,2.5114;-2.4968,-3.0466,1.9452;-2.1549,-3.6774,1.2693;-1.9867,-3.2292,2.7439;2.5933,.097,1.8017;3.1133,-.3076,2.5064;2.0392,.7977,2.226;-.8643,3.0773,-.4147;-.843,2.4721,-1.1904;.0721,3.2806,-.2139;.9689,-1.2575,.0035;1.5536,-.8691,.6881;.0491,-1.0476,.2859;-1.5576,1.7108,1.8071;-2.3117,2.1282,2.2413;-1.3851,2.2388,.9842;-1.6532,-.7727,.6582;-1.7332,.0666,1.161;-1.9826,-1.5083,1.2216;1.7722,3.5856,.3791;2.4246,2.9328,.0244;2.1835,4.4546,.2988;-2.2006,-.9501,-1.9723;-3.1334,-1.0898,-2.1762;2.0427,-.3589,-2.8537;-2.1425,-.8608,-.9902;1.4087,-.3799,-1.4284; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF243/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF243 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1268.3900612489 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0431634346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.385870 0.000000 3.237169 2.198139 0.000000 2.786835 5.854646 4.328079 0.000000 3.111362 5.072438 3.801981 0.978850 0.000000 2.800390 7.309064 5.252721 4.757215 5.298509 0.000000 1.834766 6.647718 4.523366 3.994831 4.510995 0.979344 0.000000 1.814170 5.602771 3.809450 0.980108 1.539406 3.974441 3.135959 0.000000 3.081489 6.861348 4.930568 5.054592 5.449331 0.978476 1.540803 4.295781 0.000000 6.276088 0.985968 3.099267 6.668259 5.856875 8.033747 7.435970 6.467484 7.507342 0.000000 6.876884 1.549792 3.735059 7.020911 6.146532 8.816972 8.167156 6.908431 8.342453 0.965062 0.000000 3.837995 1.776561 0.972994 4.518757 3.858183 6.106379 5.317818 4.131270 5.848968 2.761494 3.180962 0.000000 3.741075 2.203398 1.532461 3.809744 3.042694 6.142113 5.324303 3.597404 5.954256 3.118849 3.408080 0.978811 0.000000 5.276816 7.493934 6.228093 5.683859 5.902834 3.971384 4.379198 5.452717 3.423163 7.854630 8.650403 7.048225 6.863533 0.000000 4.878408 7.808254 6.335360 5.243884 5.613815 3.416100 3.856364 5.000993 3.084246 8.270660 9.042504 7.147418 6.915443 0.979094 0.000000 5.234543 7.019811 5.916815 5.240474 5.354182 4.446473 4.664620 5.144645 3.938878 7.350593 8.089949 6.656887 6.374704 0.978950 1.540727 0.000000 6.716902 3.180214 4.299401 6.581946 5.825860 7.889168 7.498878 6.586097 7.246133 2.753428 3.217515 4.374219 4.283427 6.366705 6.969999 5.697690 0.000000 6.464342 2.276662 3.713061 6.523636 5.730195 7.859576 7.390441 6.451307 7.246479 1.769331 2.289537 3.673927 3.714882 6.831745 7.370458 6.224575 0.985686 0.000000 7.037287 3.668700 4.673228 7.170461 6.486683 7.913072 7.622291 7.092077 7.181237 3.174699 3.765621 4.886680 4.931256 6.207329 6.905636 5.625600 0.965108 1.550405 0.000000 4.065956 6.158578 4.655946 5.711787 5.835374 2.813859 3.133276 5.086155 1.852444 6.602650 7.507948 5.613415 5.790614 2.728077 2.969259 3.181621 5.984351 6.088959 5.738265 0.000000 4.907227 6.542944 5.208657 6.659062 6.746497 3.511800 3.924594 6.020297 2.537172 6.892618 7.832712 6.168532 6.447816 3.221092 3.603862 3.760334 6.268201 6.374953 5.882318 0.964758 0.000000 4.439490 6.546794 5.146235 5.638220 5.788227 3.105821 3.490351 5.147706 2.258608 6.948739 7.825271 6.063222 6.100911 1.749085 2.119017 2.264840 5.952612 6.207482 5.717703 0.988919 1.566539 0.000000 4.216891 7.226079 5.835441 2.774935 3.229493 4.549617 4.304739 3.121049 4.690119 7.831203 8.337954 6.305969 5.678549 3.774329 3.257705 3.279240 6.762921 7.080053 7.142000 5.074390 5.984305 4.538743 0.000000 3.531371 6.634511 5.178148 1.790873 2.301036 4.431485 3.983652 2.206136 4.636538 7.314081 7.777500 5.576138 4.914236 4.343790 3.851344 3.858697 6.559229 6.751806 7.020759 5.138297 6.086537 4.773128 0.984107 0.000000 3.976124 7.529025 5.951834 3.177743 3.763311 3.772191 3.674323 3.251461 3.964377 8.158894 8.745991 6.537407 6.026096 3.271206 2.573566 3.020786 7.162051 7.454719 7.440710 4.533694 5.433647 3.998423 0.978996 1.563588 0.000000 2.720135 3.622856 1.937261 4.115862 3.873514 3.783657 3.286467 3.515619 3.268516 4.272950 5.083146 2.863951 3.028280 4.364447 4.506168 4.179701 4.356881 4.149261 4.486952 2.776103 3.430002 3.210725 4.725076 4.314943 4.631022 0.000000 3.054243 4.440869 2.868153 4.636017 4.538945 3.285761 3.032214 4.006169 2.585896 4.988175 5.855071 3.816220 4.006997 3.679313 3.874355 3.669744 4.767356 4.688002 4.725437 1.804004 2.460494 2.319288 4.757793 4.520661 4.497641 0.980492 0.000000 3.211077 3.446057 2.191906 3.877564 3.500597 4.344572 3.870496 3.497462 3.840996 4.009586 4.769472 2.935470 2.850259 4.152042 4.374114 3.757359 3.637384 3.569308 3.865860 3.175063 3.855864 3.336158 4.282567 3.919695 4.357096 0.984871 1.567575 0.000000 5.345087 6.380168 5.596458 4.497488 4.392693 5.472735 5.380955 4.709051 5.099635 6.682036 7.260613 6.118960 5.616473 2.811910 3.083442 1.846248 4.851182 5.447738 5.046229 4.453538 5.136151 3.734464 2.698996 3.174165 3.033902 4.294968 4.193710 3.536100 0.000000 6.253125 7.026578 6.429064 5.140073 5.010402 6.361249 6.297593 5.475426 6.005995 7.249931 7.763951 6.884413 6.327776 3.411534 3.709135 2.459049 5.186610 5.888458 5.390698 5.327106 5.952674 4.549856 3.170177 3.748557 3.610832 5.218540 5.131929 4.413907 0.965128 0.000000 4.845243 6.602191 5.578984 3.744118 3.791853 5.065489 4.915311 4.021105 4.863695 7.028433 7.576791 6.083537 5.510468 2.994151 2.940215 2.165462 5.485923 5.972853 5.775564 4.591680 5.388637 3.917283 1.712102 2.253270 2.155031 4.327545 4.287535 3.653122 0.992855 1.565566 0.000000 4.489703 3.670345 3.293159 4.012169 3.410136 5.709457 5.262150 4.064489 5.261413 4.002654 4.557904 3.633167 3.178587 4.500576 4.821349 3.765251 2.745710 3.010349 3.239708 4.482977 5.133420 4.307960 4.073828 3.821297 4.490715 2.745770 3.208406 1.764051 2.738025 3.369738 3.040956 0.000000 4.778002 4.641017 4.132749 4.106797 3.663726 5.614876 5.289996 4.241479 5.169585 4.930359 5.488414 4.549505 4.066712 3.828324 4.171494 2.990559 3.300053 3.769201 3.664958 4.373825 5.043713 3.987509 3.507455 3.479646 3.934368 3.224088 3.449990 2.276810 1.775245 2.398287 2.207010 0.981686 0.000000 5.288499 3.372608 3.554398 4.948968 4.280043 6.450733 6.041178 4.987655 5.906649 3.468879 4.024690 3.812496 3.486786 5.005126 5.469883 4.275181 1.776068 2.176395 2.297542 4.883927 5.390803 4.743620 4.995618 4.791676 5.405211 3.202852 3.632910 2.283724 3.299378 3.791087 3.801889 0.983416 1.595706 0.000000 4.218986 8.315503 6.535992 4.514372 5.166439 2.727932 3.096613 4.234117 2.972930 8.946773 9.657586 7.289828 6.990735 2.804963 1.841559 3.135679 8.041375 8.304548 8.134028 3.855882 4.634742 3.354740 2.799965 3.247008 1.826264 4.923619 4.470742 4.944181 4.079436 4.719120 3.485528 5.550344 5.028203 6.384090 0.000000 3.560560 7.939562 6.031649 4.439571 5.089200 1.748323 2.193091 3.954945 2.117706 8.615244 9.355218 6.826822 6.632683 3.092944 2.241480 3.517212 7.978982 8.137374 8.051445 3.351003 4.139509 3.091020 3.321216 3.516454 2.390013 4.436039 3.956513 4.642836 4.530960 5.291022 3.989631 5.546299 5.176378 6.370319 0.988718 0.000000 4.923055 9.257576 7.435067 5.173433 5.909188 3.218812 3.687345 4.922758 3.601923 9.902710 10.609232 8.181725 7.877163 3.493406 2.518889 3.905344 8.993641 9.267889 9.078011 4.627679 5.330786 4.136180 3.419848 3.912592 2.469704 5.847317 5.375000 5.901809 4.878529 5.421523 4.256194 6.494230 5.944693 7.332491 0.964822 1.565026 0.000000 4.072931 3.601675 3.083098 2.800774 1.832522 6.362916 5.582937 3.082223 6.274775 4.288859 4.445787 2.824068 1.860735 6.501176 6.476581 5.839769 4.453064 4.236447 5.242330 6.190368 6.979155 6.217409 4.520147 3.763725 5.114293 3.747555 4.601975 3.189023 4.666599 5.219395 4.424337 2.692612 3.327076 3.249593 6.471858 6.360510 7.320480 0.000000 5.003918 3.945048 3.870636 3.433781 2.464243 7.297884 6.523649 3.880089 7.213407 4.505148 4.471296 3.451321 2.494367 7.216203 7.219123 6.482675 4.606566 4.418597 5.486266 7.072984 7.845988 7.049666 5.061264 4.347926 5.764220 4.648480 5.497350 4.023900 5.117892 5.526716 4.911623 3.213248 3.799282 3.611707 7.242518 7.205219 8.070681 0.964989 0.000000 0.965283 5.373154 3.221554 3.338767 3.579406 3.395682 2.436450 2.390194 3.706752 6.310161 6.862805 3.705219 3.743339 6.180021 5.801953 6.157551 7.131674 6.755106 7.470464 4.709992 5.466246 5.209713 5.119254 4.371320 4.909001 3.181891 3.611687 3.782385 6.242489 7.148799 5.764344 5.115102 5.527806 5.842309 5.107200 4.389144 5.755701 4.374005 5.271144 0.000000 4.156497 3.448720 3.014678 3.081939 2.209936 6.110772 5.434904 3.312879 5.898316 4.017966 4.310783 2.974240 2.151277 5.755753 5.838979 5.047594 3.676952 3.610873 4.424570 5.580321 6.336851 5.530032 4.180119 3.582826 4.760054 3.290307 4.059328 2.542916 3.844401 4.405057 3.752200 1.721658 2.378022 2.310147 6.080328 6.023234 6.973499 0.987868 1.562345 4.608783 0.000000 0.989765 4.583562 2.451518 3.061366 3.127646 2.986608 2.153826 2.204879 2.942845 5.428024 6.091991 3.191239 3.178214 4.865272 4.643532 4.767203 5.809118 5.554300 6.087309 3.473430 4.288829 3.890932 4.259899 3.641574 4.081861 1.736128 2.177207 2.287707 4.861962 5.796473 4.525956 3.726063 4.095904 4.449391 4.373217 3.757286 5.192000 3.694286 4.657626 1.560056 3.610341 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8024,-2.5258,-.7458;4.1944,-.5303,-.9855;2.1917,-1.3994,-1.2417;-.5324,-2.2446,2.0137;.4008,-1.9539,2.066;-3.0146,-1.2812,-1.9287;-2.3009,-1.8308,-1.5444;-.662,-2.4328,1.0606;-2.543,-.5007,-2.2835;4.8343,.2127,-1.0889;5.6115,-.0506,-.581;2.9662,-1.8021,-.8118;2.7489,-1.7532,.1414;-2.685,2.3957,-.4644;-3.261,1.6515,-.1941;-2.0322,2.4613,.2622;3.6612,2.4308,.0448;4.107,1.6641,-.3854;3.4838,3.055,-.6695;-1.5522,1.0425,-2.5448;-1.5329,1.5652,-3.3555;-1.9274,1.6268,-1.8407;-2.1865,-.0453,2.3709;-1.5939,-.8207,2.2436;-2.8454,-.0964,1.6486;.6064,-.3023,-1.4318;-.0889,.2139,-1.8917;.8503,.2251,-.6367;-.8951,2.2271,1.6977;-.928,2.8639,2.4222;-1.3507,1.409,2.0278;1.4153,1.0522,.8155;.678,1.5897,1.1777;2.1545,1.6549,.5759;-4.0102,.0282,.2476;-3.7321,-.5138,-.5312;-4.9552,-.1266,.3652;2.1121,-1.3385,1.8398;2.7146,-1.289,2.5919;-.403,-3.3066,-1.149;1.9042,-.4057,1.59;-.2197,-1.7652,-.9937; 0.4070461 0.2232007 0.2138884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 1.06D-04 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 865 865 865 865 865 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75435044662 -1070.78016438886 -0.025813942239 -1070.78026677411 -0.000102385247 -1070.78028497508 -0.000018200973 -1070.78029487130 -0.000009896223 -1070.78029495133 -0.000000080032 -1070.78029496732 -0.000000015985 -1070.78029496772 -0.000000000404 -1070.78029497 8 1.066995798465e+03 -5.068420525631e+03 1.662282799882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.88371 1.90800 1.91223 1.93101 1.98016 1.99989 2.03210 2.05045 2.06811 2.09016 2.10286 2.11804 2.13085 2.15208 2.17953 2.18953 2.19369 2.21030 2.23423 2.24487 2.25651 2.26268 2.26727 2.27604 2.28736 2.30839 2.31473 2.33834 2.34249 2.37830 2.38308 2.42282 2.68796 2.72076 2.72350 2.73396 2.74332 2.74954 2.75791 2.76395 2.77606 2.78306 2.79820 2.80226 2.81029 2.82707 2.83786 2.85565 2.86452 2.88024 2.89211 2.89552 2.90770 2.92202 2.93550 2.98295 2.98779 3.01963 3.05054 3.08762 3.10268 3.11303 3.12357 3.14269 3.15229 3.15508 3.18227 3.19046 3.19970 3.21728 3.22363 3.23200 3.23896 3.24779 3.25274 3.26144 3.26803 3.28204 3.28942 3.29578 3.30438 3.31888 3.32302 3.32822 3.33644 3.34240 3.35366 3.36154 3.37725 3.38688 3.39123 3.40159 3.40939 3.41645 3.41770 3.43075 3.43644 3.44473 3.45153 3.45596 3.46179 3.46774 3.47125 3.47272 3.47491 3.48462 3.49007 3.49728 3.50028 3.50622 3.51181 3.51759 3.52828 3.53772 3.54562 3.55227 3.55411 3.56842 3.57756 3.57853 3.58927 3.60170 3.60445 3.61545 3.62419 3.63021 3.63222 3.64547 3.64846 3.69401 3.77515 3.80311 3.81525 3.82828 3.84185 3.84761 3.86305 3.92012 3.95063 3.96405 3.97574 3.99121 3.99913 4.01803 4.02397 4.03240 4.04237 4.05142 4.05440 4.06736 4.10033 4.12315 4.12489 4.13588 4.14303 4.16003 4.16156 4.16996 4.17814 4.18914 4.19185 4.20560 4.20909 4.21845 4.22712 4.23285 4.25888 4.26093 4.27996 4.28352 4.29618 4.30302 4.31194 4.32393 4.33542 4.34035 4.34657 4.36040 4.36725 4.37038 4.38543 4.39376 4.41088 4.42763 4.45551 4.52899 4.62767 4.64094 4.64664 4.65474 4.65585 4.66135 4.67207 4.72582 4.72944 4.74906 4.76583 4.76987 4.79295 4.82479 4.84036 4.85861 4.86297 4.86490 4.87730 4.88196 4.88463 4.89083 4.90341 4.91228 4.92523 4.93058 4.95185 4.96390 5.02599 5.04197 5.04666 5.04855 5.05333 5.08028 5.08187 5.09358 5.10878 5.14259 5.14353 5.15582 5.15834 5.17925 5.18926 5.19139 5.19273 5.21214 5.22261 5.22361 5.24061 5.25598 5.26177 5.26964 5.27384 5.28546 5.29017 5.29714 5.29942 5.30083 5.30526 5.31101 5.32276 5.32920 5.33420 5.33737 5.34706 5.34969 5.36352 5.37613 5.37738 5.37849 5.38864 5.39097 5.39855 5.40833 5.41219 5.41844 5.42229 5.42297 5.42471 5.43475 5.43964 5.44508 5.45188 5.45513 5.46176 5.46515 5.46873 5.48132 5.48810 5.49065 5.50345 5.51797 5.53963 5.54936 5.56420 5.57233 5.57407 5.57979 5.58296 5.58433 5.58865 5.59065 5.59153 5.59703 5.60087 5.60462 5.60720 5.61052 5.61470 5.61772 5.63058 5.64785 5.66042 5.66496 5.68304 5.68394 5.69122 5.70991 5.71380 5.72570 5.74621 5.75178 5.75400 5.76821 5.77154 5.78991 5.79795 5.81870 5.83087 5.85804 5.87643 5.90122 5.90914 5.92192 5.94078 5.95632 5.96876 5.97032 5.99055 5.99851 6.92638 6.94301 6.95515 6.95647 6.96048 6.97123 6.98154 6.98933 6.99781 7.00023 7.00790 7.01155 7.01346 7.01551 7.02745 7.03162 7.03810 7.06503 7.06760 7.07259 7.08740 7.08896 7.10869 7.11638 7.13016 7.14826 7.17005 7.21051 14.37155 14.37530 14.37644 14.37951 14.38137 14.38362 14.38572 14.38932 14.39479 14.39565 14.39759 14.40256 14.40400 14.40588 14.40773 14.40926 14.41114 14.41223 14.42586 14.42651 14.43314 14.43654 14.44327 14.44425 14.44934 14.45154 14.45680 14.46190 14.46632 14.47019 14.47712 14.48478 14.49034 14.49450 14.50414 14.50656 14.51424 14.51787 14.52235 14.52836 14.53556 14.57520 14.66483 14.67204 14.67360 14.67765 14.68172 14.68196 14.68938 14.69244 14.69714 14.70027 14.70609 14.71207 14.72312 14.72897 15.04919 15.05308 15.05444 15.06010 15.06132 15.06167 15.06358 15.06540 15.07010 15.08411 15.08762 15.09063 15.09234 15.12605 50.01073 50.01222 50.02333 50.02840 50.03275 50.03837 50.04908 50.06008 50.06680 50.07178 50.08727 50.10403 50.11342 50.12980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.815382 0.491971 0.325370 -0.849263 0.407369 -0.834968 0.425379 0.435112 0.403453 -0.803492 0.297578 -0.724505 0.380583 -0.840535 0.415036 0.421467 -0.797037 0.498934 0.291630 -0.768663 0.315884 0.465255 -0.909702 0.458348 0.439956 -0.926406 0.474004 0.480642 -0.814948 0.301141 0.517880 -0.939303 0.466254 0.481002 -0.781094 0.475254 0.311898 -0.778917 0.293758 0.292065 0.497573 0.519422 -0.00000 1.8709 3.5169 -0.4671 4.0108 -92.3638 -96.6064 -95.6420 -2.2186 12.4625 2.1437 2.5069 -1.7357 -0.7713 -2.2186 12.4625 2.1437 -10.4393 21.1263 -25.2509 16.4585 -15.5854 63.8484 26.6570 58.8997 -18.6299 -26.8986 -3124.5113 -1521.5603 -1292.1028 -72.9381 89.6874 103.4212 112.9134 186.9954 -18.4073 -1105.5675 -1018.2325 -437.0936 -135.7796 -52.2786 -116.5962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF243 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.780295 RMSD=7.152e-09 Dipole=-0.5842304,-0.6749205,1.3012202 Quadrupole=7.8083916,-6.6399654,-1.1684262,4.7363187,1.8349406,3.851277 PG=C01 [X(H28O14)] 0 1.6963971838 0.2187634963 -2.1622200282 0 -1.1111635424 -4.1388863706 -0.7006840718 0 0.323953549 -2.5722977477 -1.2646460444 0 -0.7939567487 1.3854933173 -2.6131388746 0 -1.3764814704 0.6173590473 -2.4434873301 0 3.4320303164 1.5805944269 -0.4373490639 0 2.9098061653 1.1368686839 -1.1369946799 0 0.1086847198 1.0104136055 -2.5412623178 0 3.2822445796 1.0248224829 0.3539142318 0 -1.5418489515 -4.7148468768 -0.0262120553 0 -2.2748207121 -5.1401411548 -0.4879725999 0 -0.3056140517 -3.0398745754 -1.8406097425 0 -0.9994129242 -2.3706905028 -2.0106300561 0 1.0686995301 2.1739385091 2.6986520615 0 1.3301663307 2.778677927 1.9743940575 0 0.1278663099 1.9787163206 2.5113998217 0 -2.4968071843 -3.0466376746 1.9452079864 0 -2.1549494881 -3.6773586861 1.2692638246 0 -1.9867024941 -3.2291538777 2.7439031 0 2.5932966779 0.0970398182 1.8017119489 0 3.1132886295 -0.307621134 2.5064218303 0 2.0392282408 0.7977271305 2.2259844379 0 -0.8642867329 3.077310524 -0.4147136312 0 -0.8430346239 2.4720893537 -1.1904210478 0 0.0720649053 3.2806276746 -0.2138633114 0 0.9689382084 -1.2575120706 0.0035471422 0 1.5535985485 -0.8690973039 0.6881422833 0 0.0490570139 -1.0476461854 0.2859409028 0 -1.5575948311 1.7107536657 1.8070937606 0 -2.3117230653 2.1282077967 2.2412524605 0 -1.3851429278 2.2388139107 0.9841880372 0 -1.6532187514 -0.7727052431 0.6581520958 0 -1.7332373705 0.0666119428 1.160994866 0 -1.9826218808 -1.5083204811 1.2215975355 0 1.7722327592 3.5855923199 0.3791495325 0 2.4246077745 2.9328386308 0.0243513225 0 2.1835407823 4.4546413953 0.2987750252 0 -2.2005796131 -0.9501062639 -1.9722633984 0 -3.1333705056 -1.0898003488 -2.176202128 0 2.0426999439 -0.3588881908 -2.8537143684 0 -2.1425326022 -0.860753673 -0.9901582143 0 1.4087041662 -0.3799412834 -1.428449565