Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF309 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:1.6142,.5693,-2.4692;.6282,3.3236,3.612;1.381,-1.0671,-2.7077;1.9369,.1561,.3299;2.3373,-.7226,.191;-1.3788,1.7054,1.9553;-.7888,1.979,2.6989;.9838,-.0586,.4746;-1.0861,.8052,1.7154;.4337,2.4049,3.8202;1.2085,1.9033,3.4749;1.28,-2.0554,-2.7191;1.696,-2.3575,-3.5326;2.5579,1.0046,2.8654;2.3594,.7094,1.9501;2.5724,.1934,3.3823;-.8881,1.6972,-2.2979;-.6854,2.2488,-1.4977;-1.2413,2.3027,-2.9576;2.5,-2.5428,-.3152;2.15,-2.4461,-1.2271;3.3335,-3.0144,-.4043;-.5907,-.6564,.8175;-1.2021,-.5635,.0527;-.4436,-1.6249,.909;-.2245,3.0459,-.1051;.7051,2.8107,-.0204;-.6638,2.5785,.6446;-3.8784,1.2295,.6814;-3.1107,1.4975,1.2152;-4.3353,.5876,1.2322;-.0897,-3.3438,.6337;.8494,-3.2242,.4148;-.5341,-3.3207,-.2383;-1.236,-2.9361,-1.8949;-.3932,-2.624,-2.2766;-1.7207,-2.124,-1.6889;-2.4287,-.2645,-1.1856;-1.9418,.4384,-1.6646;1.8047,.5474,-1.5127;-3.0258,.2155,-.5754;.7288,.9815,-2.5236; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520754/Gau-2820865.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520754/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF309/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 CONF309 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 2 3 4 4 4 4 5 6 6 6 6 7 8 9 10 11 12 12 12 14 14 17 17 17 17 18 20 20 20 23 23 24 25 26 26 29 29 29 32 32 34 35 35 38 38 3 40 42 10 12 5 8 15 40 20 7 9 28 30 10 23 23 11 14 13 21 36 15 16 18 19 39 42 26 21 22 33 24 25 38 32 27 28 30 31 41 33 34 35 36 37 39 41 1.67 0.9755 0.9782 0.9618 0.9936 0.9756 0.9877 1.7634 1.8883 1.8962 0.9878 0.9766 1.7296 1.8949 1.7127 1.7187 1.7855 0.9855 1.7321 0.9622 1.7708 1.8218 0.982 0.962 0.9928 0.9625 1.7595 1.7826 1.6695 0.9816 0.9619 1.9292 0.9835 0.9838 1.7684 1.7765 0.9626 0.9866 0.9727 0.9614 1.8261 0.9717 0.9789 1.8398 0.9764 0.9679 0.9801 0.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 40 5 5 5 8 8 15 4 7 7 7 9 9 28 6 2 2 7 3 3 3 13 13 21 11 11 15 18 18 18 19 19 39 5 5 5 21 21 22 8 8 8 9 9 24 18 18 27 30 30 31 25 25 33 20 34 34 36 24 24 39 1 1 1 4 4 4 4 4 4 5 6 6 6 6 6 6 9 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 40 42 42 8 15 40 15 40 40 20 9 28 30 28 30 30 23 7 11 11 13 21 36 21 36 36 15 16 16 19 39 42 39 42 42 21 22 33 22 33 33 9 24 25 24 25 25 27 28 28 31 41 41 33 34 34 32 36 37 37 39 41 41 98.355 106.1693 103.9238 102.7708 108.368 94.3842 99.4887 96.9177 148.024 159.6916 105.1445 100.5862 150.4911 98.9312 94.4061 97.8881 164.0172 103.8962 104.557 101.8421 106.1439 99.2 113.6378 115.5076 120.293 100.2377 109.0518 105.0763 104.5049 106.1326 103.2716 98.0445 118.4845 119.9143 107.5458 97.0595 124.7397 99.4755 105.7305 94.6607 127.1052 94.0015 112.4228 102.9461 98.1162 143.1782 104.9697 102.9095 106.5415 104.3231 104.164 99.3362 104.2114 96.2214 91.4178 103.602 162.8697 95.1378 100.0704 104.3144 96.8286 93.9812 104.8257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 6 4 10 4 17 12 23 23 6 6 32 12 17 1 29 1 1 6 4 10 4 17 12 23 23 6 6 32 12 17 1 29 1 3 7 8 11 15 18 21 24 25 28 30 34 36 39 40 41 42 3 7 8 11 15 18 21 24 25 28 30 34 36 39 40 41 42 12 10 23 14 14 26 20 38 32 26 29 35 35 38 4 38 17 12 10 23 14 14 26 20 38 32 26 29 35 35 38 4 38 17 5 4 2 9 6 4 4 1 3 3 3 4 2 2 18 9 2 5 4 2 9 6 4 4 1 3 3 3 4 2 2 18 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.438 183.6195 179.4399 178.1013 173.7047 170.5124 184.5547 165.9885 177.9181 165.3878 168.6829 173.9596 171.6346 180.054 170.999 170.4598 179.8734 177.6158 187.7457 180.427 178.5138 179.9079 173.0886 185.8561 183.9852 181.5537 176.5302 181.7235 186.8158 184.428 166.9925 183.8722 184.5121 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 3 3 42 42 42 40 40 40 42 42 42 3 3 3 40 40 40 8 15 40 5 5 8 8 40 40 5 5 5 15 15 15 40 40 40 4 4 4 9 9 28 28 30 30 7 28 30 7 7 9 9 30 30 7 7 9 9 28 28 6 6 6 2 2 7 7 3 3 3 13 13 13 36 36 36 3 3 13 13 21 21 19 19 39 39 42 42 18 18 19 19 42 42 5 21 22 8 8 9 9 24 24 8 8 9 9 25 25 30 30 31 31 25 34 25 25 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 12 12 17 17 17 17 17 17 5 5 5 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 20 20 20 10 10 10 10 10 10 9 9 9 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 14 14 14 14 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 26 26 26 26 26 26 38 38 38 38 38 38 33 33 33 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 33 33 35 35 35 35 5 8 15 5 8 15 13 21 36 13 21 36 18 19 39 18 19 39 20 20 20 11 16 11 16 11 16 9 24 25 9 24 25 9 24 25 21 22 33 2 11 2 11 2 11 23 23 23 18 27 18 27 18 27 31 41 31 41 31 41 8 24 25 15 16 15 16 5 22 33 5 22 33 5 22 33 34 37 34 37 34 37 27 28 27 28 27 28 24 41 24 41 24 41 32 32 32 33 34 33 34 33 34 39 41 39 41 39 41 24 39 24 39 20 20 36 37 36 37 32.1363 -70.8173 170.4756 138.9058 35.9521 -82.7549 -138.8026 -19.7343 83.4641 114.7756 -126.156 -22.9576 133.8743 -112.8693 28.4411 32.9078 146.1643 -72.5253 29.6878 134.3646 -68.4318 -145.0355 -33.8303 -38.3835 72.8217 80.4324 -168.3624 157.2578 -101.0045 10.5731 47.1571 148.8948 -99.5276 -106.8295 -5.0918 106.4858 50.7494 165.4778 -45.2015 139.0285 31.6121 38.3979 -69.0185 -88.6785 163.905 -135.1387 -31.5356 67.1751 157.8366 50.0516 50.7097 -57.0753 -45.0034 -152.7884 -58.6049 -163.2359 69.8117 -34.8193 168.7904 64.1595 76.4929 -36.8488 -165.5923 -92.6657 155.9046 15.2831 -96.1466 16.3206 -112.7528 115.8204 129.3745 0.3011 -131.1257 -98.8528 132.0738 0.647 -100.2991 -0.0758 129.6776 -130.099 3.0633 103.2866 -123.0733 128.4192 110.1926 1.6851 1.0541 -107.4534 -51.2489 43.0828 -167.8888 -73.5571 50.4168 144.7484 51.1374 -46.8305 -160.5798 -0.4724 -103.9293 -118.244 138.2991 114.1389 10.682 -18.4605 -123.5907 77.6583 -27.4718 -132.5593 122.3105 27.3431 -69.4209 -79.2411 -176.0051 -42.3849 50.5949 85.7974 -19.0394 -9.7018 -114.5386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1289.0856529492 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= 1.39D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 48 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00085 0.00131 0.00264 0.00305 0.00333 0.00377 0.00449 0.00480 0.00503 0.00530 0.00592 0.00625 0.00735 0.00777 0.00874 0.00944 0.00954 0.01043 0.01131 0.01237 0.01291 0.01421 0.01588 0.01748 0.01860 0.02064 0.02140 0.02425 0.02575 0.02739 0.02862 0.03106 0.03355 0.03475 0.03723 0.03760 0.03882 0.04042 0.04084 0.04188 0.04355 0.04424 0.04562 0.04660 0.04680 0.04790 0.04855 0.05028 0.05067 0.05188 0.05419 0.05457 0.05547 0.05591 0.05683 0.05778 0.05868 0.05898 0.05978 0.06050 0.06214 0.06252 0.06333 0.06411 0.06422 0.06629 0.06684 0.06729 0.06925 0.07032 0.07115 0.07238 0.07431 0.07638 0.07651 0.07870 0.07925 0.08105 0.08278 0.08652 0.08747 0.08961 0.09206 0.10068 0.10182 0.10587 0.11566 0.11918 0.12651 0.14327 0.16033 0.38474 0.41517 0.43760 0.44386 0.45580 0.46039 0.46805 0.47942 0.48411 0.49079 0.49417 0.49561 0.50007 0.50200 0.50685 0.50811 0.51058 0.51330 0.51922 0.53682 0.54329 0.54980 0.55047 0.55072 0.55133 0.55176 0.57462 1.02220 -2.41935823e-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 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 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1.89086 2.09790 2.08733 1.77108 1.97587 1.91445 1.83459 1.85946 1.76289 1.62156 2.12004 2.20387 1.78241 1.75093 2.21003 1.72990 1.85225 1.66645 2.14436 1.61391 1.84977 1.75728 1.72421 2.58081 1.83962 1.77690 1.86666 1.81647 1.83427 1.75607 1.95379 1.67562 1.53951 1.81222 2.90549 1.63697 1.82077 1.83189 1.80186 1.61136 1.82417 2.95623 2.94847 3.20227 3.09538 3.09155 2.92423 2.91556 3.19203 2.88548 3.08265 2.87486 2.93454 3.05984 3.01074 3.19890 2.97132 2.90010 3.10925 3.10718 3.21601 3.16043 3.18562 3.14579 2.96771 3.25081 3.19072 3.19563 3.13701 3.17084 3.26534 3.18524 3.00246 3.26939 3.23568 0.58825 -1.22057 2.89088 2.52344 0.71462 -1.45712 -2.60925 -0.44192 1.35236 1.81392 -2.30193 -0.50765 2.32035 -2.02633 0.55815 0.57080 2.50730 -1.19141 0.61367 2.56637 -1.19276 -2.28618 -0.18608 -0.33224 1.76786 1.79387 -2.38922 2.71975 -1.80993 0.09399 0.63689 2.39040 -1.98887 -1.88298 -0.12948 1.77444 0.92870 3.00832 -0.76999 2.80070 0.90536 1.10876 -0.78658 -1.07483 -2.97017 -2.46715 -0.71858 1.06404 3.08871 1.23366 1.23185 -0.62320 -0.48282 -2.33787 -1.02158 -3.00877 1.35461 -0.63258 3.04387 1.05669 1.34951 -0.51088 -2.93205 -2.18704 2.06263 -0.20562 -2.23914 0.32677 -2.00722 2.05663 2.33496 0.00097 -2.21836 -1.58413 2.36506 0.14573 -1.86319 -0.04098 2.25512 -2.20585 -0.07783 1.74438 -2.45414 1.95747 1.56194 -0.30964 -0.21370 -2.08527 -0.72563 0.92216 -2.75582 -1.10802 0.92720 2.57499 0.90176 -0.86802 -2.84399 0.02487 -1.78300 -1.90526 2.57005 1.89628 0.08841 -0.32998 -2.16127 1.31003 -0.52125 -2.21855 2.23335 0.45334 -1.34471 -1.47068 3.01446 -0.80697 0.75734 1.65383 -0.18950 -0.00022 -1.84355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001379 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205786e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 4 4 4 4 5 6 6 6 6 7 8 9 10 11 12 12 12 14 14 17 17 17 17 18 20 20 20 23 23 24 25 26 26 29 29 29 32 32 34 35 35 38 38 3 40 42 10 12 5 8 15 40 20 7 9 28 30 10 23 23 11 14 13 21 36 15 16 18 19 39 42 26 21 22 33 24 25 38 32 27 28 30 31 41 33 34 35 36 37 39 41 1.7252 0.9804 0.9776 0.9652 0.9906 0.9788 0.9879 1.777 1.8532 1.8779 0.9837 0.9782 1.7973 1.8399 1.7831 1.7497 1.8027 0.9852 1.7739 0.9651 1.8002 1.8268 0.9848 0.9651 0.9883 0.965 1.7941 1.8423 1.7498 0.9831 0.9649 1.8858 0.9827 0.9817 1.8077 1.8257 0.9678 0.9842 0.9781 0.965 1.8353 0.9771 0.9813 1.85 0.9796 0.9745 0.9813 0.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 40 5 5 5 8 8 15 4 7 7 7 9 9 28 6 2 2 7 3 3 3 13 13 21 11 11 15 18 18 18 19 19 39 5 5 5 21 21 22 8 8 8 9 9 24 18 18 27 30 30 31 25 25 33 20 34 34 36 24 24 39 1 1 1 4 4 4 4 4 4 5 6 6 6 6 6 6 9 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 40 42 42 8 15 40 15 40 40 20 9 28 30 28 30 30 23 7 11 11 13 21 36 21 36 36 15 16 16 19 39 42 39 42 42 21 22 33 22 33 33 9 24 25 24 25 25 27 28 28 31 41 41 33 34 34 32 36 37 37 39 41 41 98.0016 109.4004 103.9658 103.0661 115.1733 93.8227 103.4334 102.2257 135.0697 159.0035 105.4857 98.0772 148.4569 96.2594 97.0052 101.1835 159.9207 109.7457 105.1735 99.5752 106.2551 98.6967 108.3289 120.2056 119.5984 101.478 113.2072 109.6771 105.1128 106.5393 101.0029 92.907 121.4761 126.2717 102.1209 100.3228 126.6266 99.1218 106.1267 95.477 122.8565 92.4609 105.9836 100.6879 98.7904 147.8751 105.4007 101.8125 106.9563 104.0752 105.097 100.6245 111.9641 96.002 88.2052 103.8326 166.4716 93.79 104.3241 104.9592 103.244 92.3249 104.5165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 6 4 10 4 17 12 23 23 6 6 32 12 17 1 29 1 1 6 4 10 4 17 12 23 23 6 6 32 12 17 1 29 3 7 8 11 15 18 21 24 25 28 30 34 36 39 40 41 42 3 7 8 11 15 18 21 24 25 28 30 34 36 39 40 41 12 10 23 14 14 26 20 38 32 26 29 35 35 38 4 38 17 12 10 23 14 14 26 20 38 32 26 29 35 35 38 4 38 5 4 2 9 6 4 4 1 3 3 3 4 2 2 18 9 2 5 4 2 9 6 4 4 1 3 3 3 4 2 2 18 9 -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 -2 169.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.9414 183.4819 177.3489 177.1346 167.5465 167.0444 182.8873 165.3333 176.6151 164.7161 168.138 175.3143 172.4984 183.2871 170.2344 166.162 178.1563 178.0265 184.2704 181.0762 182.5169 180.2344 170.0366 186.252 182.8138 183.0977 179.7442 181.6771 187.0913 182.5008 172.0307 187.3339 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 3 3 3 42 42 42 40 40 40 42 42 42 3 3 3 40 40 40 8 15 40 5 5 8 8 40 40 5 5 5 15 15 15 40 40 40 4 4 4 9 9 28 28 30 30 7 28 30 7 7 9 9 30 30 7 7 9 9 28 28 6 6 6 2 2 7 7 3 3 3 13 13 13 36 36 36 3 3 13 13 21 21 19 19 39 39 42 42 18 18 19 19 42 42 5 21 22 8 8 9 9 24 24 8 8 9 9 25 25 30 30 31 31 25 34 25 25 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 12 12 17 17 17 17 17 17 5 5 5 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 20 20 20 10 10 10 10 10 10 9 9 9 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 14 14 14 14 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 26 26 26 26 26 26 38 38 38 38 38 38 33 33 33 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 33 33 35 35 35 5 8 15 5 8 15 13 21 36 13 21 36 18 19 39 18 19 39 20 20 20 11 16 11 16 11 16 9 24 25 9 24 25 9 24 25 21 22 33 2 11 2 11 2 11 23 23 23 18 27 18 27 18 27 31 41 31 41 31 41 8 24 25 15 16 15 16 5 22 33 5 22 33 5 22 33 34 37 34 37 34 37 27 28 27 28 27 28 24 41 24 41 24 41 32 32 32 33 34 33 34 33 34 39 41 39 41 39 41 24 39 24 39 20 20 36 37 36 33.6991 -69.9378 165.6249 144.572 40.9351 -83.5023 -149.5019 -25.3194 77.4886 103.9286 -131.8889 -29.0809 132.9386 -116.1113 31.9756 32.7009 143.651 -68.262 35.1636 147.0393 -68.3328 -130.9853 -10.6785 -19.04 101.2668 102.7799 -136.9133 155.8266 -103.7067 5.3786 36.5015 136.9682 -113.9464 -107.8896 -7.4229 101.6624 53.209 172.3656 -44.1164 160.4703 51.8754 63.5215 -45.0734 -61.5959 -170.1908 -141.3554 -41.1567 60.9692 176.9607 70.6707 70.5701 -35.7198 -27.6644 -133.9544 -58.4814 -172.3664 77.6524 -36.2326 174.4431 60.5582 77.3092 -29.2818 -168.0124 -125.2948 118.2046 -11.7718 -128.2723 18.7127 -115.0171 117.8323 133.7705 0.0408 -127.1098 -90.7643 135.506 8.3553 -106.7537 -2.3471 129.218 -126.3754 -4.4619 99.9446 -140.6064 112.1582 89.4901 -17.7453 -12.2419 -119.4772 -41.5715 52.841 -157.8927 -63.4802 53.1256 147.5381 51.6468 -49.7567 -162.9665 1.4284 -102.1555 -109.1483 147.2678 108.6534 5.0695 -18.9011 -123.8261 75.0561 -29.8689 -127.1089 127.9661 25.9621 -77.0632 -84.2879 172.6867 -46.2179 43.4071 94.7547 -10.8598 -0.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0454966339 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:1.6142,.5693,-2.4692;.6282,3.3236,3.612;1.381,-1.0671,-2.7077;1.9369,.1561,.3299;2.3372,-.7226,.1909;-1.3788,1.7054,1.9553;-.7888,1.979,2.6989;.9838,-.0586,.4746;-1.0861,.8052,1.7154;.4337,2.4049,3.8202;1.2085,1.9033,3.4749;1.2801,-2.0554,-2.7191;1.696,-2.3575,-3.5326;2.5579,1.0046,2.8654;2.3595,.7094,1.9501;2.5724,.1934,3.3823;-.8881,1.6972,-2.2979;-.6854,2.2488,-1.4977;-1.2413,2.3027,-2.9576;2.5,-2.5428,-.3152;2.15,-2.4461,-1.2271;3.3335,-3.0144,-.4043;-.5907,-.6564,.8175;-1.2021,-.5635,.0527;-.4436,-1.6249,.909;-.2245,3.0459,-.1051;.7051,2.8107,-.0204;-.6638,2.5785,.6446;-3.8784,1.2295,.6814;-3.1107,1.4975,1.2152;-4.3353,.5876,1.2322;-.0897,-3.3438,.6337;.8494,-3.2242,.4148;-.5341,-3.3207,-.2383;-1.236,-2.9361,-1.8949;-.3932,-2.624,-2.2766;-1.7207,-2.124,-1.689;-2.4287,-.2645,-1.1856;-1.9418,.4384,-1.6646;1.8047,.5474,-1.5127;-3.0258,.2155,-.5754;.7288,.9815,-2.5236; 0.000000 6.748338 0.000000 1.670041 7.731990 0.000000 2.847779 4.745322 3.321465 0.000000 3.044403 5.567437 3.071693 0.975576 0.000000 5.461323 3.064495 6.086658 4.004560 4.776787 0.000000 5.871272 2.156290 6.574078 4.045371 4.833349 0.987839 0.000000 3.075357 4.627026 3.361800 0.987669 1.534022 3.299459 3.498843 0.000000 4.985848 3.588668 5.399604 3.388139 4.046903 0.976607 1.560022 2.563235 0.000000 6.657335 0.961842 7.454236 4.415778 5.155234 2.692969 1.712658 4.191035 3.049446 0.000000 6.105458 1.540392 6.861277 3.670726 4.353577 3.007020 2.144085 3.591843 3.093006 0.985485 0.000000 2.657706 8.333209 0.993562 3.823459 3.370855 6.562354 7.064880 3.778204 5.783322 7.960771 7.351346 0.000000 3.115029 9.190206 1.563568 4.614609 4.116862 7.488587 7.988187 4.674313 6.729306 8.850815 8.215594 0.962246 0.000000 5.434944 3.107926 6.061085 2.744922 3.191345 4.100933 3.489752 3.053615 3.826423 2.717555 1.732117 6.494916 7.278777 0.000000 4.483883 3.548686 5.080181 1.763447 2.268422 3.868691 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0.3617874 0.2648546 0.2254872 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= 1.54D-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 -9.19279898e-01 1.40341396e+00 1.66390757e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.002219305 0.000449488 -0.002203071 0.000576956 0.003852532 0.000161372 0.000351427 0.000120728 -0.000569651 0.001053936 0.002473531 -0.000770791 0.000830233 -0.002020008 -0.000415547 -0.002721485 0.001414721 0.000106724 -0.000581792 -0.000359169 -0.000582537 -0.000845150 -0.000291532 0.000166741 0.000729087 -0.002492575 -0.000455699 -0.001437788 -0.000896336 0.002435524 0.001566608 -0.000728114 -0.000458460 -0.001515428 -0.001288517 0.001888719 0.000938962 -0.001095474 -0.002500886 0.000911373 0.002923780 0.001202475 -0.000551849 -0.001186613 -0.003441400 0.000698437 -0.002803802 0.002245419 0.000055415 -0.001440766 -0.000609729 -0.000271611 0.000379212 -0.000361998 -0.001007510 0.001446155 -0.002020019 -0.001741138 0.001119596 0.003064049 -0.000995734 0.000197095 -0.002542527 0.002700083 -0.001666917 0.000222107 -0.000323463 0.000149571 0.001200247 -0.001081833 -0.000277988 -0.000566205 0.000135496 0.000421385 -0.000095031 -0.001174426 0.002082788 -0.000554723 0.003660271 -0.000402340 0.000244891 -0.001101376 -0.000637470 0.001691910 -0.000207177 0.001438230 -0.002789491 0.003383520 0.001354970 0.001793686 -0.003001884 -0.002575501 0.002121564 -0.001285973 -0.001799966 0.002789080 0.003909063 0.000494402 -0.000590206 -0.001339197 -0.000247843 -0.002124084 -0.001364644 -0.002724045 0.000765222 0.003268270 0.000965725 -0.001203831 -0.002554340 0.004018654 0.001141078 0.000057490 -0.004053662 -0.000849238 0.000780155 0.001463514 -0.001212615 0.000493970 -0.000132820 0.003586230 -0.000934323 0.000828368 0.000345511 -0.002281936 0.001527013 -0.000254812 0.004053662 0.001697168 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74131362993 -1070.74131391714 -0.000000287212 -1070.74131391844 -0.000000001295 -1070.74131392020 -0.000000001763 -1070.74131392030 -0.000000000100 -1070.74131392 5 1.067078971177e+03 -5.108464375248e+03 1.681596901201e+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) PT55645.100S Tue Nov 5 10:14:40 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 -0.751165 0.307401 0.421308 -0.859434 0.407372 -0.868182 0.487606 0.454120 0.367307 -0.735799 0.427425 -0.764740 0.340352 -0.732267 0.440443 0.304858 -0.790636 0.436811 0.344641 -0.748240 0.391351 0.350799 -0.855404 0.416629 0.427289 -0.704806 0.308641 0.410016 -0.697117 0.385691 0.310326 -0.740155 0.366599 0.372806 -0.727553 0.387912 0.360742 -0.842906 0.415033 0.361220 0.413745 0.399961 -0.00000 -19.12998 -19.12945 -19.12883 -19.12583 -19.12318 -19.12270 -19.12256 -19.12178 -19.11921 -19.11860 -19.11722 -19.11598 -19.11362 -19.11347 -1.03079 -1.02473 -1.02127 -1.01813 -1.01568 -1.01292 -1.01154 -1.01017 -1.00496 -1.00091 -0.99852 -0.99504 -0.99446 -0.98772 -0.54850 -0.54738 -0.54271 -0.53686 -0.53258 -0.53222 -0.53084 -0.52960 -0.52721 -0.52660 -0.52275 -0.51996 -0.51790 -0.51527 -0.44157 -0.43526 -0.42966 -0.42233 -0.41678 -0.40609 -0.40453 -0.40206 -0.39814 -0.39051 -0.38835 -0.38236 -0.37867 -0.36867 -0.33145 -0.32877 -0.32746 -0.32619 -0.32537 -0.32474 -0.32378 -0.32270 -0.32074 -0.32005 -0.31623 -0.31616 -0.31410 -0.31123 -0.00081 0.02663 0.03304 0.04392 0.05911 0.06400 0.07089 0.07806 0.08410 0.09347 0.10199 0.10981 0.11354 0.11789 0.12292 0.12808 0.12902 0.13333 0.14025 0.14762 0.15154 0.15521 0.15792 0.16411 0.17204 0.17511 0.17621 0.17879 0.18358 0.18479 0.18854 0.19305 0.19779 0.20178 0.20616 0.21197 0.21531 0.21979 0.22496 0.22874 0.23579 0.23772 0.24399 0.24570 0.24805 0.25390 0.25783 0.26055 0.26361 0.26779 0.26980 0.27192 0.27512 0.27668 0.27955 0.28302 0.28492 0.28689 0.28778 0.29592 0.29832 0.29992 0.30744 0.31097 0.31638 0.32205 0.33616 0.34649 0.35961 0.37233 0.39276 0.39998 0.41281 0.44000 0.44641 0.44776 0.46591 0.47201 0.47481 0.48220 0.49524 0.50482 0.51414 0.52377 0.52958 0.54364 0.54592 0.55010 0.55669 0.55996 0.56142 0.57614 0.58118 0.58635 0.58846 0.59612 0.59744 0.60217 0.61340 0.62330 0.63463 0.64275 0.64588 0.65765 0.66776 0.67250 0.67883 0.68827 0.69390 0.70963 0.71985 0.74617 0.92712 0.94685 0.95370 0.96527 0.96885 0.97101 0.98103 0.98652 0.98900 0.99643 1.00147 1.01476 1.01818 1.02699 1.03238 1.03691 1.04055 1.04632 1.04767 1.05978 1.06651 1.07011 1.07745 1.08074 1.08973 1.09783 1.09971 1.10136 1.10695 1.11287 1.12197 1.12793 1.12992 1.13522 1.14366 1.15595 1.15902 1.17301 1.18325 1.19331 1.21819 1.22791 1.24061 1.25835 1.26430 1.27135 1.27731 1.28323 1.28655 1.29267 1.30696 1.30945 1.31435 1.32304 1.33131 1.33811 1.34744 1.35585 1.36618 1.37110 1.37307 1.38734 1.39362 1.40039 1.41420 1.42172 1.42515 1.42720 1.43833 1.46049 1.46107 1.46723 1.48938 1.49442 1.49872 1.50400 1.51645 1.52347 1.53870 1.54725 1.55427 1.56739 1.57092 1.57814 1.60120 1.60528 1.61222 1.62227 1.62656 1.63267 1.63804 1.66077 1.67557 1.68175 1.68719 1.70962 1.71192 1.72043 1.72323 1.72639 1.74483 1.75799 1.76256 1.76832 1.79125 1.80007 1.80773 1.82383 1.84048 1.85902 1.86602 1.89948 2.02324 2.03131 2.04004 2.04370 2.05085 2.05242 2.14358 2.21823 2.22401 2.24913 2.26337 2.26925 2.27871 2.29514 2.31077 2.31345 2.32836 2.33545 2.35436 2.36206 2.38592 2.39855 2.40802 2.42096 2.43971 2.48046 2.49355 2.53638 2.54692 2.55914 2.56346 2.57519 2.58000 2.59421 2.66304 2.67985 2.68617 2.70636 2.71079 2.71522 2.71950 2.73456 2.75045 2.75911 2.76115 2.77464 2.78454 2.79219 2.81277 2.82802 2.84322 2.85203 2.85902 2.90069 2.90516 2.92393 3.06892 3.07420 3.07768 3.08367 3.08776 3.09297 3.09662 3.10237 3.10435 3.10758 3.11858 3.12597 3.12708 3.13145 3.14280 3.14663 3.14943 3.15441 3.16281 3.16658 3.16932 3.17164 3.17361 3.18379 3.19266 3.20141 3.21645 3.22345 3.29776 3.30150 3.30646 3.31399 3.32585 3.32984 3.33441 3.34504 3.35062 3.36329 3.36878 3.37429 3.38551 3.40515 3.67930 3.69513 3.70031 3.70990 3.71412 3.72378 3.73141 3.74494 3.74980 3.75565 3.77792 3.78318 3.80418 3.81427 3.89518 3.90554 3.91696 3.92294 3.92636 3.94008 3.94247 3.94478 3.94875 3.95772 3.96358 3.98458 4.01913 4.03142 4.98935 5.00345 5.00964 5.02840 5.03290 5.04508 5.04622 5.05658 5.05806 5.06836 5.08603 5.11368 5.14761 5.19836 5.35328 5.37882 5.38942 5.39965 5.41674 5.42679 5.45396 5.45966 5.47066 5.48087 5.49705 5.50847 5.54563 5.57866 5.64765 5.65775 5.66305 5.66668 5.67389 5.68627 5.69367 5.71484 5.72992 5.73492 5.75097 5.76054 5.76949 5.81952 49.86722 49.87971 49.90388 49.91229 49.91329 49.91967 49.92812 49.92935 49.93629 49.94897 49.95606 49.96774 49.97149 49.99690 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 -0.734395 0.310161 0.410696 -0.847265 0.422138 -0.845620 0.471228 0.463826 0.365718 -0.725919 0.418005 -0.758001 0.346746 -0.748532 0.420808 0.317960 -0.771755 0.407832 0.354397 -0.732310 0.375535 0.355739 -0.865247 0.401148 0.430686 -0.702364 0.324957 0.396509 -0.718522 0.390567 0.320195 -0.744507 0.378518 0.362804 -0.747121 0.391160 0.379493 -0.825674 0.414283 0.349620 0.407933 0.378569 -0.00000 -5.72498301e-01 1.67000533e+00 1.45173853e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4551 4.2447 3.6900 5.8096 -92.1663 -83.3820 -113.2463 -16.6609 -15.6312 -5.9904 4.0985 12.8829 -16.9814 -16.6609 -15.6312 -5.9904 -45.1634 92.0319 40.7746 -13.5208 75.5217 68.8731 26.1760 -65.3234 -15.4525 23.1819 -2654.5442 -1766.1873 -1493.3188 -222.5692 -144.2894 -128.8644 -70.8743 -116.6580 -46.2018 -850.6354 -913.2428 -441.6560 26.2757 -80.0061 -56.9383 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7413139 5.03E-9 6.377E-6 8.3831683,-11.7602127,3.3770445,-17.6812407,-2.9396559,2.698424 C01 [X(H28O14)] 2.1624078 0.3184806 -0.6684156 -0.000012196 -0.000008754 -0.000003760 -0.000001942 0.000007995 -0.000008456 -0.000001627 -0.000000237 -0.000003188 0.000005444 0.000004517 -0.000001454 0.000003570 0.000005388 -0.000002249 -0.000004796 -0.000009451 -0.000003660 -0.000002908 0.000007390 -0.000005918 -0.000004575 -0.000002740 -0.000004998 -0.000000270 0.000006036 0.000000518 -0.000005673 -0.000001787 0.000001568 0.000002152 0.000011975 -0.000007491 0.000009556 0.000002648 0.000006682 0.000000401 -0.000003161 0.000002242 -0.000003242 0.000004148 -0.000004697 -0.000000109 0.000012178 -0.000001644 0.000001604 0.000016283 -0.000002819 -0.000014217 -0.000014544 0.000000413 0.000002178 0.000003736 0.000002654 -0.000010081 -0.000005467 -0.000001025 0.000001863 0.000000469 -0.000000633 0.000003229 0.000004716 -0.000002849 0.000008839 0.000010655 0.000001368 0.000004013 -0.000005991 -0.000011474 0.000005268 0.000000338 0.000007452 0.000004861 -0.000001914 0.000010203 -0.000011355 0.000001194 -0.000004665 -0.000004668 0.000001240 -0.000011619 -0.000003212 -0.000002361 0.000002340 -0.000011779 0.000005083 0.000009696 -0.000002002 -0.000006133 0.000002789 0.000000984 -0.000015212 0.000000917 0.000011229 -0.000000369 0.000002186 0.000012104 0.000006452 0.000011451 0.000005790 0.000002275 0.000004418 0.000005659 -0.000003645 0.000001458 0.000001177 -0.000005162 0.000005213 0.000002839 -0.000006888 0.000006728 0.000002479 -0.000007909 0.000002333 -0.000007751 -0.000007908 -0.000000746 -0.000003229 0.000012129 0.000002330 0.000003847 -0.000014665 0.000001156 0.000006545 -0.000002547 -0.000002771 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:1.6023,.5287,-2.4494;.388,3.3103,4.0617;1.4052,-1.1537,-2.7763;1.7977,.0905,.3361;2.2472,-.768,.1982;-1.4482,1.6041,2.0287;-.911,1.9,2.7978;.8698,-.1746,.5473;-1.1659,.6845,1.8511;.3349,2.3492,3.9918;1.1423,2.0818,3.4946;1.3086,-2.1396,-2.7799;1.6511,-2.4414,-3.6303;2.5505,1.5322,2.5665;2.3098,.9883,1.7816;3.096,.955,3.1148;-.8813,1.8143,-2.3453;-.5943,2.2565,-1.5093;-1.2561,2.5043,-2.9062;2.4908,-2.5557,-.3227;2.2032,-2.5064,-1.2615;3.3211,-3.0474,-.3222;-.7169,-.8018,.9353;-1.2682,-.6572,.1347;-.5321,-1.7658,.9539;.1157,2.7217,.0208;.9004,2.1563,.0552;-.4678,2.3646,.7284;-3.832,1.3189,.5969;-3.0952,1.4941,1.2157;-4.4858,.834,1.1153;-.0582,-3.4794,.5392;.8733,-3.2785,.3234;-.5263,-3.3691,-.3162;-1.2693,-2.8017,-1.9126;-.4054,-2.5506,-2.3004;-1.7006,-1.9564,-1.6908;-2.3767,-.2316,-1.2284;-1.8924,.4811,-1.6978;1.6951,.4685,-1.4753;-2.9941,.2427,-.631;.7481,.9866,-2.5773; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF309 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:1.6023,.5287,-2.4494;.388,3.3103,4.0617;1.4052,-1.1537,-2.7763;1.7977,.0905,.3361;2.2472,-.768,.1982;-1.4482,1.6041,2.0287;-.911,1.9,2.7978;.8698,-.1746,.5473;-1.1659,.6845,1.8511;.3349,2.3491,3.9918;1.1423,2.0818,3.4946;1.3086,-2.1396,-2.7799;1.6511,-2.4414,-3.6303;2.5505,1.5322,2.5665;2.3098,.9883,1.7816;3.096,.955,3.1148;-.8813,1.8143,-2.3453;-.5943,2.2565,-1.5093;-1.2561,2.5043,-2.9062;2.4908,-2.5557,-.3227;2.2032,-2.5064,-1.2615;3.3211,-3.0474,-.3222;-.7169,-.8018,.9353;-1.2682,-.6572,.1347;-.5321,-1.7658,.9539;.1157,2.7217,.0208;.9004,2.1563,.0552;-.4678,2.3646,.7284;-3.832,1.3189,.5969;-3.0952,1.4941,1.2158;-4.4858,.834,1.1153;-.0582,-3.4794,.5392;.8733,-3.2785,.3234;-.5263,-3.3691,-.3162;-1.2693,-2.8017,-1.9126;-.4054,-2.5506,-2.3004;-1.7006,-1.9564,-1.6908;-2.3767,-.2316,-1.2284;-1.8924,.4811,-1.6978;1.6951,.4685,-1.4753;-2.9941,.2427,-.631;.7481,.9866,-2.5773; Optimization 14H2O CONF309 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/CONF309/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 2 3 4 4 4 4 5 6 6 6 6 7 8 9 10 11 12 12 12 14 14 17 17 17 17 18 20 20 20 23 23 24 25 26 26 29 29 29 32 32 34 35 35 38 38 3 40 42 10 12 5 8 15 40 20 7 9 28 30 10 23 23 11 14 13 21 36 15 16 18 19 39 42 26 21 22 33 24 25 38 32 27 28 30 31 41 33 34 35 36 37 39 41 1.7252 0.9804 0.9776 0.9652 0.9906 0.9788 0.9879 1.777 1.8532 1.8779 0.9837 0.9782 1.7973 1.8399 1.7831 1.7497 1.8027 0.9852 1.7739 0.9651 1.8002 1.8268 0.9848 0.9651 0.9883 0.965 1.7941 1.8423 1.7498 0.9831 0.9649 1.8858 0.9827 0.9817 1.8077 1.8257 0.9678 0.9842 0.9781 0.965 1.8353 0.9771 0.9813 1.85 0.9796 0.9745 0.9813 0.9814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 40 5 5 5 8 8 15 4 7 7 7 9 9 28 6 2 2 7 3 3 3 13 13 21 11 11 15 18 18 18 19 19 39 5 5 5 21 21 22 8 8 8 9 9 24 18 18 27 30 30 31 25 25 33 20 34 34 36 24 24 39 1 1 1 4 4 4 4 4 4 5 6 6 6 6 6 6 9 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 40 42 42 8 15 40 15 40 40 20 9 28 30 28 30 30 23 7 11 11 13 21 36 21 36 36 15 16 16 19 39 42 39 42 42 21 22 33 22 33 33 9 24 25 24 25 25 27 28 28 31 41 41 33 34 34 32 36 37 37 39 41 41 98.0016 109.4004 103.9658 103.0661 115.1733 93.8227 103.4334 102.2257 135.0697 159.0035 105.4857 98.0772 148.4569 96.2594 97.0052 101.1835 159.9207 109.7457 105.1735 99.5752 106.2551 98.6967 108.3289 120.2056 119.5984 101.478 113.2072 109.6771 105.1128 106.5393 101.0029 92.907 121.4761 126.2717 102.1209 100.3228 126.6266 99.1218 106.1267 95.477 122.8565 92.4609 105.9836 100.6879 98.7904 147.8751 105.4007 101.8125 106.9563 104.0752 105.097 100.6245 111.9641 96.002 88.2052 103.8326 166.4716 93.79 104.3241 104.9592 103.244 92.3249 104.5165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 6 4 10 4 17 12 23 23 6 6 32 12 17 1 29 1 1 6 4 10 4 17 12 23 23 6 6 32 12 17 1 29 1 3 7 8 11 15 18 21 24 25 28 30 34 36 39 40 41 42 3 7 8 11 15 18 21 24 25 28 30 34 36 39 40 41 42 12 10 23 14 14 26 20 38 32 26 29 35 35 38 4 38 17 12 10 23 14 14 26 20 38 32 26 29 35 35 38 4 38 17 5 4 2 9 6 4 4 1 3 3 3 4 2 2 18 9 2 5 4 2 9 6 4 4 1 3 3 3 4 2 2 18 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.3882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.9414 183.4819 177.3489 177.1346 167.5465 167.0444 182.8873 165.3333 176.6151 164.7161 168.138 175.3143 172.4984 183.2871 170.2344 166.162 178.1563 178.0265 184.2704 181.0762 182.5169 180.2344 170.0366 186.252 182.8138 183.0977 179.7442 181.6771 187.0913 182.5008 172.0307 187.3339 185.3819 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 3 3 42 42 42 40 40 40 42 42 42 3 3 3 40 40 40 8 15 40 5 5 8 8 40 40 5 5 5 15 15 15 40 40 40 4 4 4 9 9 28 28 30 30 7 28 30 7 7 9 9 30 30 7 7 9 9 28 28 6 6 6 2 2 7 7 3 3 3 13 13 13 36 36 36 3 3 13 13 21 21 19 19 39 39 42 42 18 18 19 19 42 42 5 21 22 8 8 9 9 24 24 8 8 9 9 25 25 30 30 31 31 25 34 25 25 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 12 12 17 17 17 17 17 17 5 5 5 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 20 20 20 10 10 10 10 10 10 9 9 9 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 14 14 14 14 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 26 26 26 26 26 26 38 38 38 38 38 38 33 33 33 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 33 33 35 35 35 35 5 8 15 5 8 15 13 21 36 13 21 36 18 19 39 18 19 39 20 20 20 11 16 11 16 11 16 9 24 25 9 24 25 9 24 25 21 22 33 2 11 2 11 2 11 23 23 23 18 27 18 27 18 27 31 41 31 41 31 41 8 24 25 15 16 15 16 5 22 33 5 22 33 5 22 33 34 37 34 37 34 37 27 28 27 28 27 28 24 41 24 41 24 41 32 32 32 33 34 33 34 33 34 39 41 39 41 39 41 24 39 24 39 20 20 36 37 36 37 33.6991 -69.9378 165.6249 144.572 40.9351 -83.5023 -149.5019 -25.3194 77.4886 103.9286 -131.8889 -29.0809 132.9386 -116.1113 31.9756 32.7009 143.651 -68.262 35.1636 147.0393 -68.3328 -130.9853 -10.6785 -19.04 101.2668 102.7799 -136.9133 155.8266 -103.7067 5.3786 36.5015 136.9682 -113.9464 -107.8896 -7.4229 101.6624 53.209 172.3656 -44.1164 160.4703 51.8754 63.5215 -45.0734 -61.5959 -170.1908 -141.3554 -41.1567 60.9692 176.9607 70.6707 70.5701 -35.7198 -27.6644 -133.9544 -58.4814 -172.3664 77.6524 -36.2326 174.4431 60.5582 77.3092 -29.2818 -168.0124 -125.2948 118.2046 -11.7718 -128.2723 18.7127 -115.0171 117.8323 133.7705 0.0408 -127.1098 -90.7643 135.506 8.3553 -106.7537 -2.3471 129.218 -126.3754 -4.4619 99.9446 -140.6064 112.1582 89.4901 -17.7453 -12.2419 -119.4772 -41.5715 52.841 -157.8927 -63.4802 53.1256 147.5381 51.6468 -49.7567 -162.9665 1.4284 -102.1555 -109.1483 147.2678 108.6534 5.0695 -18.9011 -123.8261 75.0561 -29.8689 -127.1089 127.9661 25.9621 -77.0632 -84.2879 172.6867 -46.2179 43.4071 94.7547 -10.8598 -0.0102 -105.6247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00014 0.00021 0.00030 0.00045 0.00052 0.00085 0.00100 0.00123 0.00149 0.00156 0.00170 0.00205 0.00222 0.00240 0.00276 0.00290 0.00314 0.00329 0.00344 0.00393 0.00408 0.00413 0.00461 0.00487 0.00517 0.00532 0.00542 0.00576 0.00598 0.00618 0.00644 0.00670 0.00693 0.00708 0.00765 0.00771 0.00829 0.00860 0.00897 0.00909 0.00917 0.00972 0.00987 0.01035 0.01046 0.01095 0.01125 0.01146 0.01179 0.01197 0.01225 0.01252 0.01268 0.01294 0.01330 0.01346 0.01369 0.01401 0.01433 0.01456 0.01519 0.01547 0.01618 0.01681 0.01696 0.01715 0.01773 0.01792 0.01864 0.01929 0.01974 0.02023 0.02169 0.02202 0.02228 0.03202 0.03589 0.03745 0.03993 0.04074 0.04289 0.04419 0.04531 0.04698 0.05428 0.05554 0.05701 0.06178 0.06629 0.07007 0.09017 0.32623 0.35819 0.38458 0.39400 0.40078 0.41142 0.42231 0.42910 0.43272 0.43618 0.44343 0.44570 0.45219 0.45431 0.46055 0.46169 0.46343 0.46496 0.46791 0.47258 0.47752 0.51404 0.52573 0.52711 0.52714 0.52740 0.52742 0.52775 Angle between quadratic step and forces= 76.50 degrees. 1 2 3 0.00263160 0.00001345 0.00000000 0.00001324 0.00000303 0.00000303 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 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 3.26008 1.85271 1.84740 1.82389 1.87190 1.84971 1.86683 3.35811 3.50209 3.54876 1.85902 1.84859 3.39636 3.47694 3.36960 3.30645 3.40654 1.86175 3.35213 1.82376 3.40186 3.45207 1.86094 1.82370 1.86755 1.82351 3.39044 3.48142 3.30662 1.85772 1.82345 3.56358 1.85710 1.85518 3.41614 3.44999 1.82884 1.85993 1.84827 1.82364 3.46820 1.84646 1.85441 3.49595 1.85117 1.84162 1.85433 1.85449 1.71045 1.90940 1.81455 1.79884 2.01015 1.63751 1.80525 1.78418 2.35741 2.77514 1.84107 1.71177 2.59106 1.68004 1.69306 1.76598 2.79114 1.91542 1.83562 1.73791 1.85450 1.72258 1.89070 2.09798 2.08739 1.77113 1.97584 1.91423 1.83456 1.85946 1.76283 1.62153 2.12016 2.20386 1.78235 1.75096 2.21005 1.73000 1.85226 1.66639 2.14425 1.61375 1.84976 1.75733 1.72422 2.58091 1.83959 1.77696 1.86674 1.81645 1.83429 1.75623 1.95414 1.67555 1.53947 1.81222 2.90548 1.63694 1.82080 1.83188 1.80195 1.61137 1.82416 2.95638 2.94858 3.20236 3.09532 3.09158 2.92424 2.91547 3.19199 2.88561 3.08252 2.87484 2.93456 3.05981 3.01066 3.19896 2.97115 2.90007 3.10941 3.10715 3.21613 3.16038 3.18552 3.14568 2.96770 3.25071 3.19070 3.19566 3.13713 3.17086 3.26536 3.18524 3.00250 3.26959 3.23552 0.58816 -1.22064 2.89070 2.52326 0.71445 -1.45739 -2.60930 -0.44191 1.35243 1.81390 -2.30190 -0.50756 2.32022 -2.02653 0.55808 0.57074 2.50718 -1.19140 0.61372 2.56632 -1.19263 -2.28612 -0.18638 -0.33231 1.76744 1.79385 -2.38959 2.71969 -1.81002 0.09388 0.63707 2.39055 -1.98874 -1.88303 -0.12955 1.77434 0.92867 3.00835 -0.76998 2.80074 0.90540 1.10866 -0.78668 -1.07505 -2.97039 -2.46712 -0.71832 1.06411 3.08855 1.23344 1.23168 -0.62343 -0.48284 -2.33795 -1.02069 -3.00836 1.35529 -0.63238 3.04461 1.05694 1.34930 -0.51106 -2.93237 -2.18681 2.06306 -0.20546 -2.23877 0.32660 -2.00743 2.05656 2.33474 0.00071 -2.21848 -1.58414 2.36503 0.14583 -1.86320 -0.04097 2.25528 -2.20567 -0.07787 1.74436 -2.45405 1.95753 1.56190 -0.30971 -0.21366 -2.08527 -0.72556 0.92225 -2.75575 -1.10794 0.92722 2.57503 0.90141 -0.86842 -2.84430 0.02493 -1.78295 -1.90500 2.57031 1.89636 0.08848 -0.32989 -2.16117 1.30998 -0.52131 -2.21847 2.23343 0.45312 -1.34501 -1.47110 3.01395 -0.80666 0.75760 1.65378 -0.18954 -0.00018 -1.84350 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00002 0.00004 0.00054 -0.00002 0.00069 -0.00002 0.00002 -0.00053 -0.00038 0.00040 -0.00055 -0.00042 -0.00000 0.00009 -0.00000 -0.00041 0.00003 -0.00004 -0.00000 0.00004 0.00000 -0.00032 0.00077 -0.00041 0.00002 -0.00000 -0.00023 -0.00001 -0.00000 -0.00018 -0.00009 -0.00000 0.00003 0.00008 0.00003 0.00144 0.00001 -0.00000 0.00025 -0.00001 0.00001 0.00002 -0.00002 0.00030 0.00039 0.00003 -0.00004 0.00069 0.00029 -0.00058 -0.00088 0.00034 -0.00060 -0.00020 -0.00001 -0.00267 -0.00022 -0.00104 0.00530 0.00025 -0.00017 -0.00006 -0.00028 0.00004 0.00032 -0.00036 0.00013 -0.00025 0.00018 0.00071 0.00011 0.00007 -0.00005 0.00089 -0.00051 -0.00012 -0.00041 0.00038 -0.00017 -0.00045 0.00019 0.00000 0.00006 0.00037 0.00073 0.00056 0.00033 -0.00090 -0.00015 0.00007 0.00006 -0.00116 0.00011 -0.00037 -0.00190 -0.00696 -0.00019 -0.00017 0.00006 0.00008 -0.00019 0.00008 0.00002 -0.00038 -0.00001 0.00040 -0.00008 -0.00100 -0.00057 0.00022 -0.00033 0.00024 0.00017 0.00035 -0.00056 0.00012 0.00058 0.00016 0.00003 0.00068 0.00030 0.00015 -0.00023 -0.00004 0.00023 -0.00004 0.00008 0.00016 0.00053 -0.00003 0.00041 -0.00005 -0.00128 -0.00073 0.00010 0.00010 0.00154 -0.00032 -0.00340 -0.00003 0.00000 0.00008 0.00200 0.00045 0.00053 0.00245 0.00007 0.00038 0.00061 -0.00015 0.00016 0.00039 0.00052 -0.00014 -0.00030 0.00018 -0.00048 -0.00064 -0.00141 -0.00182 -0.00057 0.00068 0.00133 0.00058 0.00123 -0.00148 -0.00084 0.00085 0.00016 0.00058 0.00031 -0.00039 0.00004 0.00109 0.00039 0.00081 0.00089 0.00046 0.00083 0.00037 0.00068 0.00072 0.00103 -0.01098 -0.01067 -0.00136 -0.00147 0.00375 0.00116 0.00133 0.00134 0.00151 0.00186 0.00203 -0.00360 0.00519 -0.01367 -0.00487 -0.01363 -0.00483 0.00010 -0.00051 0.00195 -0.00119 -0.00180 -0.00145 -0.00206 -0.00062 -0.00000 -0.00043 -0.00024 0.00038 -0.00005 -0.00034 0.00027 -0.00015 -0.00027 -0.00026 0.00019 0.00020 0.00006 0.00007 0.00036 0.00048 0.00011 0.00023 -0.00023 -0.00011 0.00032 0.00039 -0.00065 -0.00058 0.00001 0.00008 0.00146 0.00160 0.00141 -0.00010 -0.00018 -0.00268 -0.00275 0.00048 0.00041 -0.00142 -0.00176 -0.00096 -0.00130 -0.00227 -0.00261 0.00448 0.00494 0.00840 0.00886 -0.00125 -0.00147 -0.00015 -0.00014 0.00009 0.00010 -0.00022 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00004 0.00054 -0.00002 0.00069 -0.00002 0.00003 -0.00053 -0.00038 0.00040 -0.00055 -0.00042 -0.00000 0.00009 -0.00000 -0.00041 0.00003 -0.00004 -0.00000 0.00004 0.00000 -0.00032 0.00078 -0.00041 0.00002 -0.00000 -0.00023 -0.00002 -0.00000 -0.00019 -0.00009 -0.00000 0.00003 0.00008 0.00003 0.00144 0.00001 -0.00000 0.00024 -0.00001 0.00001 0.00002 -0.00002 0.00030 0.00039 0.00003 -0.00004 0.00068 0.00029 -0.00058 -0.00088 0.00034 -0.00060 -0.00022 0.00000 -0.00268 -0.00022 -0.00105 0.00531 0.00025 -0.00017 -0.00006 -0.00028 0.00004 0.00032 -0.00036 0.00013 -0.00025 0.00018 0.00071 0.00011 0.00007 -0.00005 0.00089 -0.00051 -0.00012 -0.00041 0.00038 -0.00017 -0.00045 0.00019 0.00000 0.00006 0.00037 0.00073 0.00056 0.00033 -0.00091 -0.00015 0.00007 0.00006 -0.00116 0.00011 -0.00039 -0.00191 -0.00697 -0.00019 -0.00017 0.00006 0.00008 -0.00019 0.00008 0.00002 -0.00038 -0.00001 0.00040 -0.00008 -0.00100 -0.00057 0.00022 -0.00033 0.00024 0.00017 0.00035 -0.00056 0.00012 0.00058 0.00016 0.00003 0.00068 0.00030 0.00015 -0.00023 -0.00004 0.00022 -0.00004 0.00008 0.00016 0.00053 -0.00003 0.00041 -0.00005 -0.00128 -0.00074 0.00010 0.00010 0.00154 -0.00032 -0.00340 -0.00003 0.00000 0.00008 0.00200 0.00045 0.00052 0.00245 0.00007 0.00038 0.00061 -0.00015 0.00016 0.00039 0.00052 -0.00014 -0.00030 0.00018 -0.00048 -0.00064 -0.00141 -0.00183 -0.00057 0.00069 0.00133 0.00058 0.00123 -0.00148 -0.00084 0.00086 0.00016 0.00058 0.00031 -0.00038 0.00004 0.00109 0.00039 0.00081 0.00089 0.00046 0.00083 0.00037 0.00068 0.00071 0.00103 -0.01098 -0.01066 -0.00137 -0.00147 0.00375 0.00115 0.00132 0.00133 0.00151 0.00186 0.00204 -0.00361 0.00518 -0.01366 -0.00487 -0.01363 -0.00484 0.00010 -0.00051 0.00195 -0.00119 -0.00180 -0.00146 -0.00206 -0.00062 -0.00000 -0.00043 -0.00024 0.00038 -0.00005 -0.00034 0.00028 -0.00015 -0.00027 -0.00026 0.00019 0.00020 0.00006 0.00007 0.00036 0.00048 0.00011 0.00023 -0.00023 -0.00011 0.00032 0.00039 -0.00065 -0.00059 0.00001 0.00008 0.00146 0.00160 0.00141 -0.00010 -0.00018 -0.00268 -0.00275 0.00048 0.00041 -0.00142 -0.00176 -0.00096 -0.00130 -0.00227 -0.00261 0.00448 0.00495 0.00839 0.00885 -0.00125 -0.00147 -0.00015 -0.00014 0.00009 0.00010 3.25986 1.85272 1.84736 1.82390 1.87190 1.84969 1.86687 3.35865 3.50207 3.54945 1.85900 1.84861 3.39583 3.47656 3.36999 3.30590 3.40611 1.86175 3.35222 1.82376 3.40145 3.45210 1.86090 1.82370 1.86759 1.82351 3.39012 3.48220 3.30620 1.85774 1.82345 3.56335 1.85708 1.85518 3.41596 3.44989 1.82884 1.85996 1.84836 1.82367 3.46964 1.84647 1.85440 3.49619 1.85117 1.84162 1.85435 1.85447 1.71076 1.90979 1.81458 1.79880 2.01084 1.63780 1.80467 1.78330 2.35775 2.77454 1.84086 1.71177 2.58838 1.67982 1.69201 1.77129 2.79140 1.91525 1.83557 1.73763 1.85454 1.72290 1.89034 2.09811 2.08713 1.77130 1.97654 1.91434 1.83463 1.85941 1.76373 1.62102 2.12003 2.20345 1.78273 1.75080 2.20960 1.73019 1.85226 1.66645 2.14462 1.61448 1.85032 1.75767 1.72331 2.58075 1.83966 1.77702 1.86558 1.81657 1.83390 1.75432 1.94718 1.67536 1.53930 1.81228 2.90556 1.63676 1.82087 1.83190 1.80156 1.61136 1.82455 2.95630 2.94758 3.20179 3.09554 3.09126 2.92448 2.91565 3.19234 2.88505 3.08264 2.87542 2.93472 3.05984 3.01134 3.19926 2.97130 2.89984 3.10938 3.10737 3.21608 3.16045 3.18568 3.14622 2.96767 3.25112 3.19065 3.19438 3.13639 3.17097 3.26546 3.18678 3.00218 3.26619 3.23550 0.58816 -1.22057 2.89270 2.52370 0.71498 -1.45494 -2.60923 -0.44153 1.35304 1.81375 -2.30174 -0.50717 2.32074 -2.02666 0.55778 0.57092 2.50670 -1.19204 0.61231 2.56450 -1.19320 -2.28544 -0.18504 -0.33173 1.76867 1.79237 -2.39043 2.72054 -1.80986 0.09446 0.63738 2.39016 -1.98870 -1.88194 -0.12916 1.77516 0.92957 3.00881 -0.76915 2.80110 0.90608 1.10937 -0.78565 -1.08603 -2.98105 -2.46849 -0.71979 1.06787 3.08969 1.23476 1.23302 -0.62192 -0.48097 -2.33591 -1.02430 -3.00318 1.34163 -0.63725 3.03098 1.05210 1.34940 -0.51158 -2.93042 -2.18800 2.06126 -0.20691 -2.24084 0.32598 -2.00743 2.05613 2.33450 0.00109 -2.21854 -1.58448 2.36530 0.14567 -1.86348 -0.04122 2.25547 -2.20546 -0.07782 1.74443 -2.45369 1.95801 1.56200 -0.30948 -0.21389 -2.08538 -0.72524 0.92264 -2.75640 -1.10852 0.92723 2.57511 0.90287 -0.86682 -2.84289 0.02483 -1.78313 -1.90767 2.56756 1.89684 0.08889 -0.33131 -2.16293 1.30901 -0.52261 -2.22074 2.23082 0.45761 -1.34006 -1.46272 3.02280 -0.80790 0.75613 1.65364 -0.18968 -0.00009 -1.84340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.029481 0.002632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250701e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1289.0793411785 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) -0.0457667883 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.183849 0.000000 1.725158 8.229265 0.000000 2.826531 5.122008 3.374725 0.000000 3.017829 5.917444 3.115299 0.978826 0.000000 5.524130 3.227416 6.231810 3.961298 4.757483 0.000000 5.977564 2.296496 6.764668 4.083070 4.883683 0.983749 0.000000 3.164178 4.972698 3.505966 0.987886 1.539881 3.275880 3.541160 0.000000 5.116868 3.767779 5.603810 3.380976 4.060908 0.978230 1.561595 2.565520 0.000000 6.812480 0.965161 7.695597 4.539319 5.269223 2.754700 1.783114 4.303434 3.099302 0.000000 6.160770 1.549165 7.061236 3.790887 4.495343 3.014608 2.175898 3.721784 3.159262 0.985194 0.000000 2.704636 8.795317 0.990566 3.862903 3.410491 6.688681 7.235782 3.889039 5.962024 8.182490 7.564202 0.000000 3.196560 9.687330 1.564550 4.707837 4.220495 7.615484 8.168987 4.816760 6.910316 9.098193 8.454651 0.965092 0.000000 5.202441 3.173987 6.088556 2.760408 3.315351 4.035419 3.488715 3.132873 3.878413 2.758280 1.773871 6.603651 7.416028 0.000000 4.314329 3.779440 5.116699 1.777035 2.365522 3.816180 3.498230 2.224732 3.489651 3.261469 2.343737 5.620824 6.440867 0.984767 0.000000 5.776997 3.711790 6.481524 3.186591 3.492259 4.717111 4.129113 3.581051 4.453508 3.215038 2.287098 6.893423 7.688891 0.965061 1.548116 0.000000 2.798606 6.700642 3.771413 4.163898 4.788013 4.415513 5.143881 3.922928 4.355138 6.474798 6.186269 4.540738 5.116220 5.998496 5.281696 6.809518 0.000000 2.948611 5.754304 4.151254 3.717310 4.487434 3.697570 4.333453 3.504788 3.753721 5.579769 5.299525 4.955908 5.622308 5.198687 4.568592 6.057592 0.988264 0.000000 3.504638 7.204520 4.525576 5.066005 5.711247 5.019951 5.746314 4.860336 5.094291 7.080778 6.848414 5.306532 5.782385 6.736893 6.081901 7.589060 0.964958 1.565490 0.000000 3.850445 7.619417 3.027207 2.813702 1.877924 6.192696 6.415882 3.009065 5.347546 6.878994 6.156017 2.758406 3.414389 5.006172 4.125644 4.950548 5.878724 5.838085 6.805706 0.000000 3.314241 8.091105 2.182006 3.075812 2.270382 6.407402 6.752247 3.238405 5.587606 7.393501 6.693063 1.800187 2.433148 5.575298 4.635157 5.650690 5.418300 5.529270 6.307091 0.983063 0.000000 4.501972 8.260919 3.644018 3.549745 2.572904 7.064695 7.219564 3.875317 6.227653 7.526677 6.754532 3.303726 3.754890 5.469092 4.662166 5.280459 6.737174 6.698564 7.645210 0.964931 1.557070 0.000000 4.313422 5.282533 4.289872 2.734669 3.054523 2.742078 3.287333 1.749700 1.802661 4.514087 4.280383 4.437954 5.398143 4.334102 3.616876 4.730210 4.199233 3.917209 5.096881 3.866282 4.032187 4.788442 0.000000 4.040350 5.822877 3.983435 3.162173 3.517697 2.955197 3.709327 2.230288 2.181011 5.146365 4.959967 4.163275 5.087321 5.028889 4.268752 5.525080 3.522623 3.412757 4.386629 4.236014 4.173698 5.194546 0.982735 0.000000 4.626363 6.022623 4.247594 3.042246 3.048070 3.653903 4.120887 2.159248 2.685303 5.187773 4.905328 4.179676 5.122243 4.793677 4.043065 5.023439 4.881009 4.717030 5.801592 3.375126 3.596972 4.256472 0.981718 1.562678 0.000000 3.622366 4.092649 4.950300 3.138724 4.093002 2.779631 3.072652 3.038822 3.023692 3.994421 3.678365 5.735790 6.507320 3.718018 3.304401 4.645010 2.723146 1.749787 3.239850 5.797436 5.773663 6.608693 3.734277 3.653144 4.629047 0.000000 3.068375 4.200825 4.384983 2.269678 3.222690 3.116970 3.296809 2.382470 3.108219 3.981683 3.448693 5.163226 5.940076 3.069043 2.516173 3.952857 3.008874 2.166026 3.679872 4.987497 5.017136 5.751578 3.484338 3.553167 4.271108 0.967780 0.000000 4.213647 3.569034 5.307509 3.233868 4.179176 1.797274 2.166751 2.875674 2.137875 3.360685 3.213121 5.979286 6.825340 3.630685 3.273933 4.514719 3.149770 2.243880 3.721723 5.836770 5.900922 6.689507 3.182946 3.181912 4.137062 0.984233 1.539029 0.000000 6.279917 5.811985 6.702364 5.768086 6.439806 2.795298 3.703237 4.933581 3.013943 5.472613 5.807079 7.056290 7.878722 6.682948 6.263792 7.380367 4.196293 3.974716 4.506897 7.472436 7.383191 8.430717 3.783690 3.269882 4.531349 4.228995 4.836369 3.525428 0.000000 6.035920 4.850840 6.572748 5.165646 5.890091 1.839918 2.727311 4.353411 2.186608 4.494728 4.847100 6.968707 7.842149 5.805157 5.458007 6.498272 4.205315 3.776464 4.625248 7.069038 7.086179 8.009935 3.317562 3.022367 4.155150 3.639318 4.213058 2.810378 0.978064 0.000000 7.061567 6.210212 7.334809 6.375062 6.981377 3.264002 4.092164 5.479186 3.403691 5.814458 6.236377 7.588827 8.420807 7.218202 6.829881 7.841889 5.092065 4.904685 5.421534 7.888634 7.845376 8.836190 4.112484 3.679384 4.734630 5.092634 5.646487 4.316970 0.965029 1.542580 0.000000 5.268253 7.662116 4.306154 4.028660 3.575320 5.476617 5.896346 3.432661 4.504065 6.785810 6.411130 3.831497 4.624264 6.002643 5.206907 6.020558 6.084560 6.114302 7.007891 2.844958 3.050140 3.514010 2.785731 3.097173 1.825654 6.225198 5.737111 5.861426 6.104873 5.866598 6.208098 0.000000 4.765955 7.590991 3.795406 3.493512 2.864533 5.668999 6.010271 3.111943 4.711451 6.739243 6.233885 3.334237 4.115427 5.566599 4.732381 5.536687 6.011413 6.012351 6.957349 1.885766 2.208260 2.541976 3.006158 3.390072 2.158889 6.055377 5.441428 5.814376 6.584180 6.270792 6.801400 0.977105 0.000000 4.926945 8.038457 3.832866 4.218451 3.836995 5.575065 6.132573 3.591605 4.640923 7.211007 6.856988 3.308934 4.072476 6.465240 5.606371 6.602336 5.577772 5.751141 6.460449 3.124871 3.014676 3.860821 2.862414 2.847448 2.045425 6.133818 5.718675 5.828375 5.808559 5.709355 5.949140 0.981309 1.541491 0.000000 4.430064 8.706024 3.258010 4.777767 4.577808 5.914066 6.664948 4.186647 5.131220 7.997824 7.674670 2.799344 3.407193 7.309899 6.389081 7.644765 4.652455 5.118894 5.398171 4.089793 3.545325 4.864239 3.523447 2.964776 3.135795 6.013608 5.758505 5.857225 5.463023 5.619062 5.721170 2.817299 3.133261 1.849977 0.000000 3.679058 8.686575 2.335880 4.333606 4.056716 6.090150 6.786398 3.921882 5.317838 8.009181 7.578655 1.826755 2.451526 7.006652 6.046410 7.339872 4.391066 4.875425 5.161642 3.507076 2.808287 4.248164 3.691185 3.202967 3.349994 5.784187 5.422972 5.773793 5.925320 5.996470 6.306470 3.007742 3.008152 2.149791 0.979599 0.000000 4.202450 8.074131 3.386573 4.531644 4.534903 5.155099 5.970133 3.845872 4.450310 7.414311 7.160760 3.205538 3.902690 6.954584 6.067281 7.387630 3.913843 4.359499 4.644590 4.449593 3.965703 5.317949 3.032632 2.281919 2.897626 5.302163 5.169854 5.103229 4.528164 4.722134 4.839150 3.160677 3.525573 2.294391 0.974541 1.549903 0.000000 4.231002 6.940755 4.189150 4.469497 4.868541 3.852315 4.785636 3.700792 3.433473 6.423623 6.327809 4.430470 5.184118 6.464452 5.701862 7.086708 2.769387 3.073507 3.399345 5.469382 5.113829 6.419825 2.785958 1.807744 3.243292 4.061335 4.253062 3.770010 2.802527 3.077054 3.328198 4.364400 4.717379 3.754974 2.880889 3.226860 1.909365 0.000000 3.574921 6.810036 3.835359 4.231494 4.721315 3.917254 4.815274 3.619397 3.628228 6.389157 6.223490 4.276151 4.983142 6.247229 5.479194 6.947615 1.794145 2.207360 2.440910 5.506864 5.088186 6.443815 3.156094 2.245800 3.732408 3.464979 3.698432 3.385729 3.119314 3.310851 3.842402 4.904523 5.086120 4.312689 3.348286 3.430085 2.445054 0.981269 0.000000 0.980412 6.359469 2.099585 1.853226 2.152770 4.842267 5.205784 2.277224 4.392807 5.939325 5.254294 2.941707 3.621246 4.266016 3.354895 4.823715 3.034087 2.905007 3.860232 3.332821 3.025597 4.041710 3.638992 3.555346 3.981625 3.132001 2.412948 3.623446 5.963735 5.589262 6.711730 4.766400 4.236788 4.583177 4.435370 3.769365 4.178179 4.138844 3.594328 0.000000 4.951321 6.547571 5.089818 4.890752 5.401846 3.364078 4.340827 4.061054 3.114252 6.073660 6.124727 5.367182 6.146365 6.529126 5.874349 7.185243 3.142078 3.253588 3.648496 6.165266 5.913316 7.127525 2.954664 2.091634 3.550758 4.030030 4.393122 3.568256 1.835292 2.233117 2.371594 4.882942 5.316612 4.385685 3.726322 4.158185 2.762633 0.981355 1.552000 4.769896 0.000000 0.977602 7.043191 2.247729 3.223714 3.609602 5.140069 5.699048 3.335659 4.833816 6.721629 6.182444 3.182450 3.697971 5.477664 4.630219 6.157416 1.842288 2.134329 2.535475 4.546213 4.006216 5.289493 4.205125 3.758039 4.656615 3.187608 2.884683 3.782218 5.582481 5.423634 6.407210 5.505276 5.159470 5.070389 4.343078 3.730825 3.929780 3.614929 2.828613 1.542578 4.283161 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:-1.515,.4584,2.5193;5.0571,1.4371,-.2113;-2.9206,.3994,1.5207;-.0012,1.7671,.5231;-.7897,2.2498,.2016;2.7628,-.7669,-.7541;3.4033,-.0256,-.8432;.1008,1.0403,-.1382;1.931,-.4429,-1.1542;4.3225,1.5023,-.8338;3.6631,2.0875,-.3941;-3.6216,.4539,.823;-4.4657,.4849,1.29;2.4119,3.0971,.3555;1.5322,2.6565,.399;2.2706,3.8889,-.1777;-.1045,-1.9551,2.3866;.728,-1.4379,2.2594;.082,-2.6127,3.0678;-2.474,2.5339,-.5789;-3.0189,1.9049,-.0556;-2.9667,3.3633,-.5987;.1671,-.1668,-1.4031;-.1729,-.9973,-1.0026;-.5495,.1499,-1.9947;1.9719,-.2724,1.8644;1.4558,.5392,1.7562;2.2826,-.4816,.9542;1.9908,-3.4478,-.9286;2.4104,-2.5643,-.9284;2.0938,-3.7747,-1.8307;-2.147,.6738,-2.7065;-2.2992,1.4114,-2.0841;-2.5622,-.0969,-2.263;-3.0966,-1.4687,-1.1427;-3.3164,-.8659,-.4025;-2.2646,-1.9008,-.8768;-.5938,-2.5925,-.2637;-.4711,-2.4346,.697;-.9222,.9247,1.893;.2513,-2.9963,-.5566;-1.128,-.4367,2.5885; 0.3617874 0.2648546 0.2254872 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= 1.54D-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 -1070.74131392030 -1070.74131392 1 1.067078956608e+03 -5.108464377939e+03 1.681596918460e+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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.12D+01 1.34D+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= 2.42D+00 1.53D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.44D-02 1.41D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.47D-05 5.68D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.05D-07 1.97D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.27D-10 5.82D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.42D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.678 -0.369 159.067 -0.930 -0.540 152.016 147.664 -1.429 147.988 -0.858 -1.242 141.018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14770.100S Tue Nov 5 10:46:04 2024 -19.12998 -19.12945 -19.12883 -19.12583 -19.12318 -19.12270 -19.12256 -19.12177 -19.11921 -19.11860 -19.11722 -19.11598 -19.11362 -19.11347 -1.03079 -1.02473 -1.02127 -1.01813 -1.01568 -1.01292 -1.01154 -1.01017 -1.00496 -1.00091 -0.99852 -0.99504 -0.99446 -0.98772 -0.54850 -0.54738 -0.54271 -0.53686 -0.53258 -0.53222 -0.53084 -0.52960 -0.52721 -0.52660 -0.52275 -0.51996 -0.51790 -0.51527 -0.44157 -0.43526 -0.42966 -0.42233 -0.41678 -0.40609 -0.40453 -0.40206 -0.39814 -0.39051 -0.38835 -0.38236 -0.37867 -0.36867 -0.33145 -0.32877 -0.32746 -0.32619 -0.32537 -0.32474 -0.32378 -0.32270 -0.32074 -0.32005 -0.31623 -0.31616 -0.31410 -0.31123 -0.00081 0.02663 0.03304 0.04392 0.05911 0.06400 0.07089 0.07806 0.08410 0.09347 0.10199 0.10981 0.11354 0.11789 0.12292 0.12808 0.12902 0.13333 0.14025 0.14762 0.15154 0.15521 0.15792 0.16411 0.17204 0.17511 0.17621 0.17879 0.18358 0.18479 0.18854 0.19305 0.19779 0.20178 0.20616 0.21197 0.21531 0.21979 0.22496 0.22874 0.23579 0.23772 0.24399 0.24570 0.24806 0.25390 0.25783 0.26055 0.26361 0.26779 0.26980 0.27192 0.27512 0.27668 0.27955 0.28302 0.28492 0.28689 0.28778 0.29592 0.29832 0.29992 0.30744 0.31097 0.31638 0.32205 0.33616 0.34649 0.35961 0.37233 0.39276 0.39998 0.41281 0.44000 0.44641 0.44776 0.46591 0.47201 0.47481 0.48220 0.49524 0.50482 0.51414 0.52377 0.52958 0.54364 0.54592 0.55010 0.55669 0.55996 0.56142 0.57614 0.58118 0.58635 0.58846 0.59612 0.59744 0.60217 0.61340 0.62330 0.63463 0.64275 0.64588 0.65765 0.66776 0.67250 0.67883 0.68827 0.69390 0.70963 0.71985 0.74617 0.92712 0.94685 0.95370 0.96527 0.96885 0.97101 0.98103 0.98652 0.98900 0.99643 1.00147 1.01476 1.01818 1.02699 1.03238 1.03691 1.04055 1.04632 1.04767 1.05978 1.06651 1.07011 1.07745 1.08074 1.08973 1.09783 1.09971 1.10136 1.10695 1.11287 1.12197 1.12793 1.12992 1.13522 1.14366 1.15595 1.15902 1.17301 1.18325 1.19331 1.21819 1.22791 1.24061 1.25835 1.26430 1.27135 1.27731 1.28323 1.28655 1.29267 1.30696 1.30945 1.31435 1.32304 1.33131 1.33811 1.34744 1.35584 1.36618 1.37110 1.37307 1.38734 1.39362 1.40039 1.41420 1.42172 1.42515 1.42720 1.43833 1.46049 1.46107 1.46723 1.48938 1.49442 1.49872 1.50400 1.51645 1.52347 1.53870 1.54725 1.55427 1.56739 1.57092 1.57814 1.60120 1.60528 1.61222 1.62227 1.62656 1.63267 1.63804 1.66077 1.67557 1.68175 1.68719 1.70962 1.71192 1.72043 1.72323 1.72639 1.74483 1.75799 1.76256 1.76832 1.79125 1.80007 1.80773 1.82383 1.84048 1.85902 1.86602 1.89948 2.02324 2.03131 2.04004 2.04370 2.05085 2.05242 2.14358 2.21823 2.22401 2.24913 2.26337 2.26925 2.27871 2.29514 2.31077 2.31345 2.32836 2.33545 2.35436 2.36206 2.38592 2.39855 2.40802 2.42096 2.43971 2.48046 2.49355 2.53638 2.54692 2.55914 2.56346 2.57519 2.58000 2.59421 2.66304 2.67985 2.68617 2.70636 2.71079 2.71522 2.71950 2.73456 2.75045 2.75911 2.76115 2.77464 2.78454 2.79219 2.81277 2.82802 2.84322 2.85203 2.85902 2.90069 2.90516 2.92393 3.06892 3.07420 3.07768 3.08367 3.08776 3.09297 3.09662 3.10237 3.10435 3.10758 3.11858 3.12597 3.12708 3.13145 3.14280 3.14663 3.14943 3.15442 3.16281 3.16658 3.16932 3.17164 3.17361 3.18379 3.19266 3.20141 3.21645 3.22345 3.29776 3.30150 3.30646 3.31399 3.32585 3.32984 3.33441 3.34503 3.35062 3.36329 3.36878 3.37429 3.38551 3.40515 3.67930 3.69513 3.70031 3.70990 3.71412 3.72378 3.73141 3.74494 3.74980 3.75565 3.77792 3.78318 3.80418 3.81427 3.89518 3.90554 3.91696 3.92294 3.92636 3.94008 3.94247 3.94478 3.94875 3.95772 3.96358 3.98458 4.01913 4.03142 4.98935 5.00345 5.00964 5.02840 5.03290 5.04509 5.04622 5.05658 5.05806 5.06836 5.08603 5.11368 5.14761 5.19836 5.35328 5.37882 5.38942 5.39965 5.41674 5.42679 5.45396 5.45966 5.47066 5.48087 5.49705 5.50847 5.54563 5.57866 5.64765 5.65775 5.66305 5.66668 5.67389 5.68627 5.69367 5.71484 5.72992 5.73492 5.75097 5.76054 5.76949 5.81952 49.86722 49.87971 49.90388 49.91229 49.91328 49.91967 49.92812 49.92935 49.93629 49.94897 49.95606 49.96774 49.97149 49.99690 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 -0.734396 0.310161 0.410696 -0.847264 0.422137 -0.845620 0.471228 0.463826 0.365718 -0.725919 0.418005 -0.758000 0.346746 -0.748533 0.420809 0.317961 -0.771754 0.407832 0.354396 -0.732311 0.375536 0.355739 -0.865247 0.401148 0.430685 -0.702364 0.324957 0.396509 -0.718522 0.390567 0.320195 -0.744507 0.378518 0.362804 -0.747121 0.391160 0.379493 -0.825673 0.414283 0.349621 0.407933 0.378570 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 -0.006205 0.038699 -0.008674 0.002247 -0.000559 -0.009764 -0.009526 -0.001037 -0.033413 0.019102 -0.007760 -0.003186 0.023533 -0.003458 0.00000 -5.72498972e-01 1.67000412e+00 1.45173761e+00 1.59678308e+02 -3.69388665e-01 1.59066795e+02 -9.29696525e-01 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF309/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 CONF309 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 1289.0793411785 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) -0.0457667883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.183849 0.000000 1.725158 8.229265 0.000000 2.826531 5.122008 3.374725 0.000000 3.017829 5.917444 3.115299 0.978826 0.000000 5.524130 3.227416 6.231810 3.961298 4.757483 0.000000 5.977564 2.296496 6.764668 4.083070 4.883683 0.983749 0.000000 3.164178 4.972698 3.505966 0.987886 1.539881 3.275880 3.541160 0.000000 5.116868 3.767779 5.603810 3.380976 4.060908 0.978230 1.561595 2.565520 0.000000 6.812480 0.965161 7.695597 4.539319 5.269223 2.754700 1.783114 4.303434 3.099302 0.000000 6.160770 1.549165 7.061236 3.790887 4.495343 3.014608 2.175898 3.721784 3.159262 0.985194 0.000000 2.704636 8.795317 0.990566 3.862903 3.410491 6.688681 7.235782 3.889039 5.962024 8.182490 7.564202 0.000000 3.196560 9.687330 1.564550 4.707837 4.220495 7.615484 8.168987 4.816760 6.910316 9.098193 8.454651 0.965092 0.000000 5.202441 3.173987 6.088556 2.760408 3.315351 4.035419 3.488715 3.132873 3.878413 2.758280 1.773871 6.603651 7.416028 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6.407402 6.752247 3.238405 5.587606 7.393501 6.693063 1.800187 2.433148 5.575298 4.635157 5.650690 5.418300 5.529270 6.307091 0.983063 0.000000 4.501972 8.260919 3.644018 3.549745 2.572904 7.064695 7.219564 3.875317 6.227653 7.526677 6.754532 3.303726 3.754890 5.469092 4.662166 5.280459 6.737174 6.698564 7.645210 0.964931 1.557070 0.000000 4.313422 5.282533 4.289872 2.734669 3.054523 2.742078 3.287333 1.749700 1.802661 4.514087 4.280383 4.437954 5.398143 4.334102 3.616876 4.730210 4.199233 3.917209 5.096881 3.866282 4.032187 4.788442 0.000000 4.040350 5.822877 3.983435 3.162173 3.517697 2.955197 3.709327 2.230288 2.181011 5.146365 4.959967 4.163275 5.087321 5.028889 4.268752 5.525080 3.522623 3.412757 4.386629 4.236014 4.173698 5.194546 0.982735 0.000000 4.626363 6.022623 4.247594 3.042246 3.048070 3.653903 4.120887 2.159248 2.685303 5.187773 4.905328 4.179676 5.122243 4.793677 4.043065 5.023439 4.881009 4.717030 5.801592 3.375126 3.596972 4.256472 0.981718 1.562678 0.000000 3.622366 4.092649 4.950300 3.138724 4.093002 2.779631 3.072652 3.038822 3.023692 3.994421 3.678365 5.735790 6.507320 3.718018 3.304401 4.645010 2.723146 1.749787 3.239850 5.797436 5.773663 6.608693 3.734277 3.653144 4.629047 0.000000 3.068375 4.200825 4.384983 2.269678 3.222690 3.116970 3.296809 2.382470 3.108219 3.981683 3.448693 5.163226 5.940076 3.069043 2.516173 3.952857 3.008874 2.166026 3.679872 4.987497 5.017136 5.751578 3.484338 3.553167 4.271108 0.967780 0.000000 4.213647 3.569034 5.307509 3.233868 4.179176 1.797274 2.166751 2.875674 2.137875 3.360685 3.213121 5.979286 6.825340 3.630685 3.273933 4.514719 3.149770 2.243880 3.721723 5.836770 5.900922 6.689507 3.182946 3.181912 4.137062 0.984233 1.539029 0.000000 6.279917 5.811985 6.702364 5.768086 6.439806 2.795298 3.703237 4.933581 3.013943 5.472613 5.807079 7.056290 7.878722 6.682948 6.263792 7.380367 4.196293 3.974716 4.506897 7.472436 7.383191 8.430717 3.783690 3.269882 4.531349 4.228995 4.836369 3.525428 0.000000 6.035920 4.850840 6.572748 5.165646 5.890091 1.839918 2.727311 4.353411 2.186608 4.494728 4.847100 6.968707 7.842149 5.805157 5.458007 6.498272 4.205315 3.776464 4.625248 7.069038 7.086179 8.009935 3.317562 3.022367 4.155150 3.639318 4.213058 2.810378 0.978064 0.000000 7.061567 6.210212 7.334809 6.375062 6.981377 3.264002 4.092164 5.479186 3.403691 5.814458 6.236377 7.588827 8.420807 7.218202 6.829881 7.841889 5.092065 4.904685 5.421534 7.888634 7.845376 8.836190 4.112484 3.679384 4.734630 5.092634 5.646487 4.316970 0.965029 1.542580 0.000000 5.268253 7.662116 4.306154 4.028660 3.575320 5.476617 5.896346 3.432661 4.504065 6.785810 6.411130 3.831497 4.624264 6.002643 5.206907 6.020558 6.084560 6.114302 7.007891 2.844958 3.050140 3.514010 2.785731 3.097173 1.825654 6.225198 5.737111 5.861426 6.104873 5.866598 6.208098 0.000000 4.765955 7.590991 3.795406 3.493512 2.864533 5.668999 6.010271 3.111943 4.711451 6.739243 6.233885 3.334237 4.115427 5.566599 4.732381 5.536687 6.011413 6.012351 6.957349 1.885766 2.208260 2.541976 3.006158 3.390072 2.158889 6.055377 5.441428 5.814376 6.584180 6.270792 6.801400 0.977105 0.000000 4.926945 8.038457 3.832866 4.218451 3.836995 5.575065 6.132573 3.591605 4.640923 7.211007 6.856988 3.308934 4.072476 6.465240 5.606371 6.602336 5.577772 5.751141 6.460449 3.124871 3.014676 3.860821 2.862414 2.847448 2.045425 6.133818 5.718675 5.828375 5.808559 5.709355 5.949140 0.981309 1.541491 0.000000 4.430064 8.706024 3.258010 4.777767 4.577808 5.914066 6.664948 4.186647 5.131220 7.997824 7.674670 2.799344 3.407193 7.309899 6.389081 7.644765 4.652455 5.118894 5.398171 4.089793 3.545325 4.864239 3.523447 2.964776 3.135795 6.013608 5.758505 5.857225 5.463023 5.619062 5.721170 2.817299 3.133261 1.849977 0.000000 3.679058 8.686575 2.335880 4.333606 4.056716 6.090150 6.786398 3.921882 5.317838 8.009181 7.578655 1.826755 2.451526 7.006652 6.046410 7.339872 4.391066 4.875425 5.161642 3.507076 2.808287 4.248164 3.691185 3.202967 3.349994 5.784187 5.422972 5.773793 5.925320 5.996470 6.306470 3.007742 3.008152 2.149791 0.979599 0.000000 4.202450 8.074131 3.386573 4.531644 4.534903 5.155099 5.970133 3.845872 4.450310 7.414311 7.160760 3.205538 3.902690 6.954584 6.067281 7.387630 3.913843 4.359499 4.644590 4.449593 3.965703 5.317949 3.032632 2.281919 2.897626 5.302163 5.169854 5.103229 4.528164 4.722134 4.839150 3.160677 3.525573 2.294391 0.974541 1.549903 0.000000 4.231002 6.940755 4.189150 4.469497 4.868541 3.852315 4.785636 3.700792 3.433473 6.423623 6.327809 4.430470 5.184118 6.464452 5.701862 7.086708 2.769387 3.073507 3.399345 5.469382 5.113829 6.419825 2.785958 1.807744 3.243292 4.061335 4.253062 3.770010 2.802527 3.077054 3.328198 4.364400 4.717379 3.754974 2.880889 3.226860 1.909365 0.000000 3.574921 6.810036 3.835359 4.231494 4.721315 3.917254 4.815274 3.619397 3.628228 6.389157 6.223490 4.276151 4.983142 6.247229 5.479194 6.947615 1.794145 2.207360 2.440910 5.506864 5.088186 6.443815 3.156094 2.245800 3.732408 3.464979 3.698432 3.385729 3.119314 3.310851 3.842402 4.904523 5.086120 4.312689 3.348286 3.430085 2.445054 0.981269 0.000000 0.980412 6.359469 2.099585 1.853226 2.152770 4.842267 5.205784 2.277224 4.392807 5.939325 5.254294 2.941707 3.621246 4.266016 3.354895 4.823715 3.034087 2.905007 3.860232 3.332821 3.025597 4.041710 3.638992 3.555346 3.981625 3.132001 2.412948 3.623446 5.963735 5.589262 6.711730 4.766400 4.236788 4.583177 4.435370 3.769365 4.178179 4.138844 3.594328 0.000000 4.951321 6.547571 5.089818 4.890752 5.401846 3.364078 4.340827 4.061054 3.114252 6.073660 6.124727 5.367182 6.146365 6.529126 5.874349 7.185243 3.142078 3.253588 3.648496 6.165266 5.913316 7.127525 2.954664 2.091634 3.550758 4.030030 4.393122 3.568256 1.835292 2.233117 2.371594 4.882942 5.316612 4.385685 3.726322 4.158185 2.762633 0.981355 1.552000 4.769896 0.000000 0.977602 7.043191 2.247729 3.223714 3.609602 5.140069 5.699048 3.335659 4.833816 6.721629 6.182444 3.182450 3.697971 5.477664 4.630219 6.157416 1.842288 2.134329 2.535475 4.546213 4.006216 5.289493 4.205125 3.758039 4.656615 3.187608 2.884683 3.782218 5.582481 5.423634 6.407210 5.505276 5.159470 5.070389 4.343078 3.730825 3.929780 3.614929 2.828613 1.542578 4.283161 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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0.3617874 0.2648546 0.2254872 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= 1.54D-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 -1070.74131392028 -1070.74131392 1 1.067078977315e+03 -5.108464382256e+03 1.681596902071e+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. PT190.900S Tue Nov 5 10:46:29 2024 -19.12997 -19.12945 -19.12883 -19.12583 -19.12318 -19.12270 -19.12256 -19.12178 -19.11921 -19.11860 -19.11722 -19.11598 -19.11362 -19.11347 -1.03079 -1.02473 -1.02127 -1.01813 -1.01568 -1.01292 -1.01154 -1.01017 -1.00496 -1.00091 -0.99852 -0.99504 -0.99446 -0.98772 -0.54850 -0.54738 -0.54271 -0.53686 -0.53258 -0.53222 -0.53084 -0.52960 -0.52721 -0.52660 -0.52275 -0.51996 -0.51790 -0.51527 -0.44157 -0.43526 -0.42966 -0.42233 -0.41678 -0.40609 -0.40453 -0.40206 -0.39814 -0.39051 -0.38835 -0.38236 -0.37867 -0.36867 -0.33145 -0.32877 -0.32746 -0.32619 -0.32537 -0.32474 -0.32378 -0.32270 -0.32074 -0.32005 -0.31623 -0.31616 -0.31410 -0.31123 -0.00081 0.02663 0.03304 0.04392 0.05911 0.06400 0.07089 0.07806 0.08410 0.09347 0.10199 0.10981 0.11354 0.11789 0.12292 0.12808 0.12902 0.13333 0.14025 0.14762 0.15154 0.15521 0.15792 0.16411 0.17204 0.17511 0.17621 0.17879 0.18358 0.18479 0.18854 0.19305 0.19779 0.20178 0.20616 0.21197 0.21531 0.21979 0.22496 0.22874 0.23579 0.23772 0.24399 0.24570 0.24805 0.25390 0.25783 0.26055 0.26361 0.26779 0.26980 0.27192 0.27512 0.27668 0.27955 0.28302 0.28492 0.28689 0.28778 0.29592 0.29832 0.29992 0.30744 0.31097 0.31638 0.32205 0.33616 0.34649 0.35961 0.37233 0.39276 0.39998 0.41281 0.44000 0.44641 0.44776 0.46591 0.47201 0.47481 0.48220 0.49524 0.50482 0.51414 0.52377 0.52958 0.54364 0.54592 0.55010 0.55669 0.55996 0.56142 0.57614 0.58118 0.58635 0.58846 0.59612 0.59744 0.60217 0.61340 0.62330 0.63463 0.64275 0.64588 0.65765 0.66776 0.67250 0.67883 0.68827 0.69390 0.70963 0.71985 0.74617 0.92712 0.94685 0.95370 0.96527 0.96885 0.97101 0.98103 0.98652 0.98900 0.99643 1.00147 1.01476 1.01818 1.02699 1.03238 1.03691 1.04055 1.04632 1.04767 1.05978 1.06651 1.07011 1.07745 1.08074 1.08973 1.09783 1.09971 1.10136 1.10695 1.11287 1.12197 1.12793 1.12992 1.13522 1.14366 1.15595 1.15902 1.17301 1.18325 1.19331 1.21819 1.22791 1.24061 1.25835 1.26430 1.27135 1.27731 1.28323 1.28655 1.29267 1.30696 1.30945 1.31435 1.32304 1.33131 1.33811 1.34744 1.35585 1.36618 1.37110 1.37307 1.38734 1.39362 1.40039 1.41420 1.42172 1.42515 1.42720 1.43833 1.46049 1.46107 1.46723 1.48938 1.49442 1.49872 1.50400 1.51645 1.52347 1.53870 1.54725 1.55427 1.56739 1.57092 1.57814 1.60120 1.60528 1.61222 1.62227 1.62656 1.63267 1.63804 1.66077 1.67557 1.68175 1.68719 1.70962 1.71192 1.72043 1.72323 1.72639 1.74483 1.75799 1.76256 1.76832 1.79125 1.80007 1.80773 1.82383 1.84048 1.85902 1.86602 1.89948 2.02324 2.03131 2.04004 2.04370 2.05085 2.05242 2.14358 2.21823 2.22401 2.24913 2.26337 2.26925 2.27871 2.29514 2.31077 2.31345 2.32836 2.33545 2.35436 2.36206 2.38592 2.39855 2.40802 2.42096 2.43971 2.48046 2.49355 2.53638 2.54692 2.55914 2.56346 2.57519 2.58000 2.59421 2.66304 2.67985 2.68617 2.70636 2.71079 2.71522 2.71950 2.73456 2.75045 2.75911 2.76115 2.77464 2.78454 2.79219 2.81277 2.82802 2.84322 2.85203 2.85902 2.90069 2.90516 2.92393 3.06892 3.07420 3.07768 3.08367 3.08776 3.09297 3.09662 3.10237 3.10435 3.10758 3.11858 3.12597 3.12708 3.13145 3.14280 3.14663 3.14943 3.15441 3.16281 3.16658 3.16932 3.17164 3.17361 3.18379 3.19266 3.20141 3.21645 3.22345 3.29776 3.30150 3.30646 3.31399 3.32585 3.32984 3.33441 3.34504 3.35062 3.36329 3.36878 3.37429 3.38551 3.40515 3.67930 3.69513 3.70031 3.70990 3.71412 3.72378 3.73141 3.74494 3.74980 3.75565 3.77792 3.78318 3.80418 3.81427 3.89518 3.90554 3.91696 3.92294 3.92636 3.94008 3.94247 3.94478 3.94875 3.95772 3.96358 3.98458 4.01913 4.03142 4.98935 5.00345 5.00964 5.02840 5.03290 5.04508 5.04622 5.05658 5.05806 5.06836 5.08603 5.11368 5.14761 5.19836 5.35328 5.37882 5.38942 5.39964 5.41674 5.42679 5.45396 5.45966 5.47066 5.48087 5.49705 5.50847 5.54563 5.57866 5.64765 5.65775 5.66305 5.66668 5.67389 5.68627 5.69367 5.71484 5.72992 5.73492 5.75097 5.76054 5.76949 5.81952 49.86722 49.87971 49.90389 49.91229 49.91329 49.91967 49.92812 49.92935 49.93629 49.94897 49.95606 49.96774 49.97149 49.99690 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 -0.734394 0.310161 0.410696 -0.847266 0.422138 -0.845620 0.471229 0.463827 0.365718 -0.725919 0.418005 -0.758002 0.346746 -0.748532 0.420808 0.317960 -0.771756 0.407833 0.354397 -0.732310 0.375535 0.355739 -0.865247 0.401148 0.430686 -0.702364 0.324957 0.396509 -0.718523 0.390567 0.320195 -0.744508 0.378518 0.362804 -0.747121 0.391160 0.379493 -0.825674 0.414283 0.349620 0.407933 0.378569 -0.00000 -1.4551 4.2447 3.6900 5.8096 -92.1663 -83.3820 -113.2462 -16.6609 -15.6312 -5.9904 4.0985 12.8829 -16.9814 -16.6609 -15.6312 -5.9904 -45.1634 92.0318 40.7747 -13.5208 75.5217 68.8731 26.1760 -65.3235 -15.4525 23.1819 -2654.5441 -1766.1874 -1493.3186 -222.5692 -144.2894 -128.8644 -70.8744 -116.6581 -46.2018 -850.6354 -913.2427 -441.6560 26.2758 -80.0061 -56.9383 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF309 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7413139 RMSD=7.508e-09 Dipole=2.1624084,0.3184814,-0.6684154 Quadrupole=8.3831664,-11.7602134,3.3770469,-17.6812372,-2.9396601,2.6984216 PG=C01 [X(H28O14)] 0 1.6023326971 0.5286644691 -2.4494466599 0 0.3879868433 3.3103053972 4.0617375902 0 1.4052395169 -1.1537493923 -2.7762602639 0 1.7976707205 0.0904939262 0.3360743692 0 2.2471598738 -0.7680240884 0.1982101582 0 -1.4482441389 1.604131878 2.0286511029 0 -0.9110188775 1.8999905145 2.7978188682 0 0.8697701099 -0.1746145638 0.5473473903 0 -1.1659003564 0.6845114311 1.8511276857 0 0.3348690693 2.3491501919 3.9917681869 0 1.1422787998 2.0817814249 3.494564495 0 1.308634637 -2.1395867834 -2.7799492104 0 1.6511201168 -2.4414058324 -3.6302503967 0 2.5505295953 1.5321781205 2.5664560653 0 2.3098061522 0.9883031013 1.7815877391 0 3.0959863312 0.9550040729 3.1148076849 0 -0.8812853368 1.8143475346 -2.345263105 0 -0.5942791724 2.2564829774 -1.5093150907 0 -1.2561480126 2.50425166 -2.9062041478 0 2.4908167757 -2.5557273151 -0.3226994785 0 2.2032249156 -2.5064325389 -1.2614613945 0 3.321062596 -3.0474417497 -0.3221983903 0 -0.71690264 -0.8018422403 0.9352995096 0 -1.2682189263 -0.6572486555 0.1347300326 0 -0.532052225 -1.7658202978 0.9539306401 0 0.1157080886 2.7216898312 0.020800554 0 0.9003797423 2.1562627363 0.0551718964 0 -0.4678268854 2.3645897923 0.7283892125 0 -3.8320455422 1.3189345224 0.5969229138 0 -3.0951755818 1.494106763 1.2157498074 0 -4.485750198 0.833974748 1.115347793 0 -0.0582294235 -3.4794463022 0.5392112612 0 0.8733056734 -3.2784842745 0.3233610871 0 -0.5263290984 -3.3691201082 -0.3161711381 0 -1.2692732787 -2.8016642763 -1.9125550298 0 -0.4054497162 -2.5506298372 -2.3003747541 0 -1.7006140716 -1.9563943041 -1.6907584382 0 -2.3766625811 -0.2316167207 -1.2284019538 0 -1.892353824 0.4811201461 -1.6978067444 0 1.6950574449 0.4685102624 -1.4752846012 0 -2.994094402 0.2426991638 -0.6310238605 0 0.7481110932 0.9865518023 -2.5773150037 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:1.6023,.5287,-2.4494;.388,3.3103,4.0617;1.4052,-1.1537,-2.7763;1.7977,.0905,.3361;2.2472,-.768,.1982;-1.4482,1.6041,2.0287;-.911,1.9,2.7978;.8698,-.1746,.5473;-1.1659,.6845,1.8511;.3349,2.3491,3.9918;1.1423,2.0818,3.4946;1.3086,-2.1396,-2.7799;1.6511,-2.4414,-3.6303;2.5505,1.5322,2.5665;2.3098,.9883,1.7816;3.096,.955,3.1148;-.8813,1.8143,-2.3453;-.5943,2.2565,-1.5093;-1.2561,2.5043,-2.9062;2.4908,-2.5557,-.3227;2.2032,-2.5064,-1.2615;3.3211,-3.0474,-.3222;-.7169,-.8018,.9353;-1.2682,-.6572,.1347;-.5321,-1.7658,.9539;.1157,2.7217,.0208;.9004,2.1563,.0552;-.4678,2.3646,.7284;-3.832,1.3189,.5969;-3.0952,1.4941,1.2158;-4.4858,.834,1.1153;-.0582,-3.4794,.5392;.8733,-3.2785,.3234;-.5263,-3.3691,-.3162;-1.2693,-2.8017,-1.9126;-.4054,-2.5506,-2.3004;-1.7006,-1.9564,-1.6908;-2.3767,-.2316,-1.2284;-1.8924,.4811,-1.6978;1.6951,.4685,-1.4753;-2.9941,.2427,-.631;.7481,.9866,-2.5773; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF309/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 CONF309 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 1289.0793411785 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) -0.0457667883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.183849 0.000000 1.725158 8.229265 0.000000 2.826531 5.122008 3.374725 0.000000 3.017829 5.917444 3.115299 0.978826 0.000000 5.524130 3.227416 6.231810 3.961298 4.757483 0.000000 5.977564 2.296496 6.764668 4.083070 4.883683 0.983749 0.000000 3.164178 4.972698 3.505966 0.987886 1.539881 3.275880 3.541160 0.000000 5.116868 3.767779 5.603810 3.380976 4.060908 0.978230 1.561595 2.565520 0.000000 6.812480 0.965161 7.695597 4.539319 5.269223 2.754700 1.783114 4.303434 3.099302 0.000000 6.160770 1.549165 7.061236 3.790887 4.495343 3.014608 2.175898 3.721784 3.159262 0.985194 0.000000 2.704636 8.795317 0.990566 3.862903 3.410491 6.688681 7.235782 3.889039 5.962024 8.182490 7.564202 0.000000 3.196560 9.687330 1.564550 4.707837 4.220495 7.615484 8.168987 4.816760 6.910316 9.098193 8.454651 0.965092 0.000000 5.202441 3.173987 6.088556 2.760408 3.315351 4.035419 3.488715 3.132873 3.878413 2.758280 1.773871 6.603651 7.416028 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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:-1.515,.4584,2.5193;5.0571,1.4371,-.2113;-2.9206,.3994,1.5207;-.0012,1.7671,.5231;-.7897,2.2498,.2016;2.7628,-.7669,-.7541;3.4033,-.0256,-.8432;.1008,1.0403,-.1382;1.931,-.4429,-1.1542;4.3225,1.5023,-.8338;3.6631,2.0875,-.3941;-3.6216,.4539,.823;-4.4657,.4849,1.29;2.4119,3.0971,.3555;1.5322,2.6565,.399;2.2706,3.8889,-.1777;-.1045,-1.9551,2.3866;.728,-1.4379,2.2594;.082,-2.6127,3.0678;-2.474,2.5339,-.5789;-3.0189,1.9049,-.0556;-2.9667,3.3633,-.5987;.1671,-.1668,-1.4031;-.1729,-.9973,-1.0026;-.5495,.1499,-1.9947;1.9719,-.2724,1.8644;1.4558,.5392,1.7562;2.2826,-.4816,.9542;1.9908,-3.4478,-.9286;2.4104,-2.5643,-.9284;2.0938,-3.7747,-1.8307;-2.147,.6738,-2.7065;-2.2992,1.4114,-2.0841;-2.5622,-.0969,-2.263;-3.0966,-1.4687,-1.1427;-3.3164,-.8659,-.4025;-2.2646,-1.9008,-.8768;-.5938,-2.5925,-.2637;-.4711,-2.4346,.697;-.9222,.9247,1.893;.2513,-2.9963,-.5566;-1.128,-.4367,2.5885; 0.3617874 0.2648546 0.2254872 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= 1.54D-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 -1070.74131392028 -1070.74131392 1 1.067078977315e+03 -5.108464382256e+03 1.681596902071e+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. PT11965.900S Tue Nov 5 11:15:05 2024 -19.12997 -19.12945 -19.12883 -19.12583 -19.12318 -19.12270 -19.12256 -19.12178 -19.11921 -19.11860 -19.11722 -19.11598 -19.11362 -19.11347 -1.03079 -1.02473 -1.02127 -1.01813 -1.01568 -1.01292 -1.01154 -1.01017 -1.00496 -1.00091 -0.99852 -0.99504 -0.99446 -0.98772 -0.54850 -0.54738 -0.54271 -0.53686 -0.53258 -0.53222 -0.53084 -0.52960 -0.52721 -0.52660 -0.52275 -0.51996 -0.51790 -0.51527 -0.44157 -0.43526 -0.42966 -0.42233 -0.41678 -0.40609 -0.40453 -0.40206 -0.39814 -0.39051 -0.38835 -0.38236 -0.37867 -0.36867 -0.33145 -0.32877 -0.32746 -0.32619 -0.32537 -0.32474 -0.32378 -0.32270 -0.32074 -0.32005 -0.31623 -0.31616 -0.31410 -0.31123 -0.00081 0.02663 0.03304 0.04392 0.05911 0.06400 0.07089 0.07806 0.08410 0.09347 0.10199 0.10981 0.11354 0.11789 0.12292 0.12808 0.12902 0.13333 0.14025 0.14762 0.15154 0.15521 0.15792 0.16411 0.17204 0.17511 0.17621 0.17879 0.18358 0.18479 0.18854 0.19305 0.19779 0.20178 0.20616 0.21197 0.21531 0.21979 0.22496 0.22874 0.23579 0.23772 0.24399 0.24570 0.24805 0.25390 0.25783 0.26055 0.26361 0.26779 0.26980 0.27192 0.27512 0.27668 0.27955 0.28302 0.28492 0.28689 0.28778 0.29592 0.29832 0.29992 0.30744 0.31097 0.31638 0.32205 0.33616 0.34649 0.35961 0.37233 0.39276 0.39998 0.41281 0.44000 0.44641 0.44776 0.46591 0.47201 0.47481 0.48220 0.49524 0.50482 0.51414 0.52377 0.52958 0.54364 0.54592 0.55010 0.55669 0.55996 0.56142 0.57614 0.58118 0.58635 0.58846 0.59612 0.59744 0.60217 0.61340 0.62330 0.63463 0.64275 0.64588 0.65765 0.66776 0.67250 0.67883 0.68827 0.69390 0.70963 0.71985 0.74617 0.92712 0.94685 0.95370 0.96527 0.96885 0.97101 0.98103 0.98652 0.98900 0.99643 1.00147 1.01476 1.01818 1.02699 1.03238 1.03691 1.04055 1.04632 1.04767 1.05978 1.06651 1.07011 1.07745 1.08074 1.08973 1.09783 1.09971 1.10136 1.10695 1.11287 1.12197 1.12793 1.12992 1.13522 1.14366 1.15595 1.15902 1.17301 1.18325 1.19331 1.21819 1.22791 1.24061 1.25835 1.26430 1.27135 1.27731 1.28323 1.28655 1.29267 1.30696 1.30945 1.31435 1.32304 1.33131 1.33811 1.34744 1.35585 1.36618 1.37110 1.37307 1.38734 1.39362 1.40039 1.41420 1.42172 1.42515 1.42720 1.43833 1.46049 1.46107 1.46723 1.48938 1.49442 1.49872 1.50400 1.51645 1.52347 1.53870 1.54725 1.55427 1.56739 1.57092 1.57814 1.60120 1.60528 1.61222 1.62227 1.62656 1.63267 1.63804 1.66077 1.67557 1.68175 1.68719 1.70962 1.71192 1.72043 1.72323 1.72639 1.74483 1.75799 1.76256 1.76832 1.79125 1.80007 1.80773 1.82383 1.84048 1.85902 1.86602 1.89948 2.02324 2.03131 2.04004 2.04370 2.05085 2.05242 2.14358 2.21823 2.22401 2.24913 2.26337 2.26925 2.27871 2.29514 2.31077 2.31345 2.32836 2.33545 2.35436 2.36206 2.38592 2.39855 2.40802 2.42096 2.43971 2.48046 2.49355 2.53638 2.54692 2.55914 2.56346 2.57519 2.58000 2.59421 2.66304 2.67985 2.68617 2.70636 2.71079 2.71522 2.71950 2.73456 2.75045 2.75911 2.76115 2.77464 2.78454 2.79219 2.81277 2.82802 2.84322 2.85203 2.85902 2.90069 2.90516 2.92393 3.06892 3.07420 3.07768 3.08367 3.08776 3.09297 3.09662 3.10237 3.10435 3.10758 3.11858 3.12597 3.12708 3.13145 3.14280 3.14663 3.14943 3.15441 3.16281 3.16658 3.16932 3.17164 3.17361 3.18379 3.19266 3.20141 3.21645 3.22345 3.29776 3.30150 3.30646 3.31399 3.32585 3.32984 3.33441 3.34504 3.35062 3.36329 3.36878 3.37429 3.38551 3.40515 3.67930 3.69513 3.70031 3.70990 3.71412 3.72378 3.73141 3.74494 3.74980 3.75565 3.77792 3.78318 3.80418 3.81427 3.89518 3.90554 3.91696 3.92294 3.92636 3.94008 3.94247 3.94478 3.94875 3.95772 3.96358 3.98458 4.01913 4.03142 4.98935 5.00345 5.00964 5.02840 5.03290 5.04508 5.04622 5.05658 5.05806 5.06836 5.08603 5.11368 5.14761 5.19836 5.35328 5.37882 5.38942 5.39964 5.41674 5.42679 5.45396 5.45966 5.47066 5.48087 5.49705 5.50847 5.54563 5.57866 5.64765 5.65775 5.66305 5.66668 5.67389 5.68627 5.69367 5.71484 5.72992 5.73492 5.75097 5.76054 5.76949 5.81952 49.86722 49.87971 49.90389 49.91229 49.91329 49.91967 49.92812 49.92935 49.93629 49.94897 49.95606 49.96774 49.97149 49.99690 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 -0.734394 0.310161 0.410696 -0.847266 0.422138 -0.845620 0.471229 0.463827 0.365718 -0.725919 0.418005 -0.758002 0.346746 -0.748532 0.420808 0.317960 -0.771756 0.407833 0.354397 -0.732310 0.375535 0.355739 -0.865247 0.401148 0.430686 -0.702364 0.324957 0.396509 -0.718523 0.390567 0.320195 -0.744508 0.378518 0.362804 -0.747121 0.391160 0.379493 -0.825674 0.414283 0.349620 0.407933 0.378569 -0.00000 -1.4551 4.2447 3.6900 5.8096 -92.1663 -83.3820 -113.2462 -16.6609 -15.6312 -5.9904 4.0985 12.8829 -16.9814 -16.6609 -15.6312 -5.9904 -45.1634 92.0318 40.7747 -13.5208 75.5217 68.8731 26.1760 -65.3235 -15.4525 23.1819 -2654.5441 -1766.1874 -1493.3186 -222.5692 -144.2894 -128.8644 -70.8744 -116.6581 -46.2018 -850.6354 -913.2427 -441.6560 26.2758 -80.0061 -56.9383 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF309 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7413139 RMSD=7.508e-09 Dipole=2.1624084,0.3184814,-0.6684154 Quadrupole=8.3831664,-11.7602134,3.3770469,-17.6812372,-2.9396601,2.6984216 PG=C01 [X(H28O14)] 0 1.6023326971 0.5286644691 -2.4494466599 0 0.3879868433 3.3103053972 4.0617375902 0 1.4052395169 -1.1537493923 -2.7762602639 0 1.7976707205 0.0904939262 0.3360743692 0 2.2471598738 -0.7680240884 0.1982101582 0 -1.4482441389 1.604131878 2.0286511029 0 -0.9110188775 1.8999905145 2.7978188682 0 0.8697701099 -0.1746145638 0.5473473903 0 -1.1659003564 0.6845114311 1.8511276857 0 0.3348690693 2.3491501919 3.9917681869 0 1.1422787998 2.0817814249 3.494564495 0 1.308634637 -2.1395867834 -2.7799492104 0 1.6511201168 -2.4414058324 -3.6302503967 0 2.5505295953 1.5321781205 2.5664560653 0 2.3098061522 0.9883031013 1.7815877391 0 3.0959863312 0.9550040729 3.1148076849 0 -0.8812853368 1.8143475346 -2.345263105 0 -0.5942791724 2.2564829774 -1.5093150907 0 -1.2561480126 2.50425166 -2.9062041478 0 2.4908167757 -2.5557273151 -0.3226994785 0 2.2032249156 -2.5064325389 -1.2614613945 0 3.321062596 -3.0474417497 -0.3221983903 0 -0.71690264 -0.8018422403 0.9352995096 0 -1.2682189263 -0.6572486555 0.1347300326 0 -0.532052225 -1.7658202978 0.9539306401 0 0.1157080886 2.7216898312 0.020800554 0 0.9003797423 2.1562627363 0.0551718964 0 -0.4678268854 2.3645897923 0.7283892125 0 -3.8320455422 1.3189345224 0.5969229138 0 -3.0951755818 1.494106763 1.2157498074 0 -4.485750198 0.833974748 1.115347793 0 -0.0582294235 -3.4794463022 0.5392112612 0 0.8733056734 -3.2784842745 0.3233610871 0 -0.5263290984 -3.3691201082 -0.3161711381 0 -1.2692732787 -2.8016642763 -1.9125550298 0 -0.4054497162 -2.5506298372 -2.3003747541 0 -1.7006140716 -1.9563943041 -1.6907584382 0 -2.3766625811 -0.2316167207 -1.2284019538 0 -1.892353824 0.4811201461 -1.6978067444 0 1.6950574449 0.4685102624 -1.4752846012 0 -2.994094402 0.2426991638 -0.6310238605 0 0.7481110932 0.9865518023 -2.5773150037 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:1.6023,.5287,-2.4494;.388,3.3103,4.0617;1.4052,-1.1537,-2.7763;1.7977,.0905,.3361;2.2472,-.768,.1982;-1.4482,1.6041,2.0287;-.911,1.9,2.7978;.8698,-.1746,.5473;-1.1659,.6845,1.8511;.3349,2.3491,3.9918;1.1423,2.0818,3.4946;1.3086,-2.1396,-2.7799;1.6511,-2.4414,-3.6303;2.5505,1.5322,2.5665;2.3098,.9883,1.7816;3.096,.955,3.1148;-.8813,1.8143,-2.3453;-.5943,2.2565,-1.5093;-1.2561,2.5043,-2.9062;2.4908,-2.5557,-.3227;2.2032,-2.5064,-1.2615;3.3211,-3.0474,-.3222;-.7169,-.8018,.9353;-1.2682,-.6572,.1347;-.5321,-1.7658,.9539;.1157,2.7217,.0208;.9004,2.1563,.0552;-.4678,2.3646,.7284;-3.832,1.3189,.5969;-3.0952,1.4941,1.2158;-4.4858,.834,1.1153;-.0582,-3.4794,.5392;.8733,-3.2785,.3234;-.5263,-3.3691,-.3162;-1.2693,-2.8017,-1.9126;-.4054,-2.5506,-2.3004;-1.7006,-1.9564,-1.6908;-2.3767,-.2316,-1.2284;-1.8924,.4811,-1.6978;1.6951,.4685,-1.4753;-2.9941,.2427,-.631;.7481,.9866,-2.5773; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF309/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 CONF309 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 1289.0793411785 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) -0.0457667883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.183849 0.000000 1.725158 8.229265 0.000000 2.826531 5.122008 3.374725 0.000000 3.017829 5.917444 3.115299 0.978826 0.000000 5.524130 3.227416 6.231810 3.961298 4.757483 0.000000 5.977564 2.296496 6.764668 4.083070 4.883683 0.983749 0.000000 3.164178 4.972698 3.505966 0.987886 1.539881 3.275880 3.541160 0.000000 5.116868 3.767779 5.603810 3.380976 4.060908 0.978230 1.561595 2.565520 0.000000 6.812480 0.965161 7.695597 4.539319 5.269223 2.754700 1.783114 4.303434 3.099302 0.000000 6.160770 1.549165 7.061236 3.790887 4.495343 3.014608 2.175898 3.721784 3.159262 0.985194 0.000000 2.704636 8.795317 0.990566 3.862903 3.410491 6.688681 7.235782 3.889039 5.962024 8.182490 7.564202 0.000000 3.196560 9.687330 1.564550 4.707837 4.220495 7.615484 8.168987 4.816760 6.910316 9.098193 8.454651 0.965092 0.000000 5.202441 3.173987 6.088556 2.760408 3.315351 4.035419 3.488715 3.132873 3.878413 2.758280 1.773871 6.603651 7.416028 0.000000 4.314329 3.779440 5.116699 1.777035 2.365522 3.816180 3.498230 2.224732 3.489651 3.261469 2.343737 5.620824 6.440867 0.984767 0.000000 5.776997 3.711790 6.481524 3.186591 3.492259 4.717111 4.129113 3.581051 4.453508 3.215038 2.287098 6.893423 7.688891 0.965061 1.548116 0.000000 2.798606 6.700642 3.771413 4.163898 4.788013 4.415513 5.143881 3.922928 4.355138 6.474798 6.186269 4.540738 5.116220 5.998496 5.281696 6.809518 0.000000 2.948611 5.754304 4.151254 3.717310 4.487434 3.697570 4.333453 3.504788 3.753721 5.579769 5.299525 4.955908 5.622308 5.198687 4.568592 6.057592 0.988264 0.000000 3.504638 7.204520 4.525576 5.066005 5.711247 5.019951 5.746314 4.860336 5.094291 7.080778 6.848414 5.306532 5.782385 6.736893 6.081901 7.589060 0.964958 1.565490 0.000000 3.850445 7.619417 3.027207 2.813702 1.877924 6.192696 6.415882 3.009065 5.347546 6.878994 6.156017 2.758406 3.414389 5.006172 4.125644 4.950548 5.878724 5.838085 6.805706 0.000000 3.314241 8.091105 2.182006 3.075812 2.270382 6.407402 6.752247 3.238405 5.587606 7.393501 6.693063 1.800187 2.433148 5.575298 4.635157 5.650690 5.418300 5.529270 6.307091 0.983063 0.000000 4.501972 8.260919 3.644018 3.549745 2.572904 7.064695 7.219564 3.875317 6.227653 7.526677 6.754532 3.303726 3.754890 5.469092 4.662166 5.280459 6.737174 6.698564 7.645210 0.964931 1.557070 0.000000 4.313422 5.282533 4.289872 2.734669 3.054523 2.742078 3.287333 1.749700 1.802661 4.514087 4.280383 4.437954 5.398143 4.334102 3.616876 4.730210 4.199233 3.917209 5.096881 3.866282 4.032187 4.788442 0.000000 4.040350 5.822877 3.983435 3.162173 3.517697 2.955197 3.709327 2.230288 2.181011 5.146365 4.959967 4.163275 5.087321 5.028889 4.268752 5.525080 3.522623 3.412757 4.386629 4.236014 4.173698 5.194546 0.982735 0.000000 4.626363 6.022623 4.247594 3.042246 3.048070 3.653903 4.120887 2.159248 2.685303 5.187773 4.905328 4.179676 5.122243 4.793677 4.043065 5.023439 4.881009 4.717030 5.801592 3.375126 3.596972 4.256472 0.981718 1.562678 0.000000 3.622366 4.092649 4.950300 3.138724 4.093002 2.779631 3.072652 3.038822 3.023692 3.994421 3.678365 5.735790 6.507320 3.718018 3.304401 4.645010 2.723146 1.749787 3.239850 5.797436 5.773663 6.608693 3.734277 3.653144 4.629047 0.000000 3.068375 4.200825 4.384983 2.269678 3.222690 3.116970 3.296809 2.382470 3.108219 3.981683 3.448693 5.163226 5.940076 3.069043 2.516173 3.952857 3.008874 2.166026 3.679872 4.987497 5.017136 5.751578 3.484338 3.553167 4.271108 0.967780 0.000000 4.213647 3.569034 5.307509 3.233868 4.179176 1.797274 2.166751 2.875674 2.137875 3.360685 3.213121 5.979286 6.825340 3.630685 3.273933 4.514719 3.149770 2.243880 3.721723 5.836770 5.900922 6.689507 3.182946 3.181912 4.137062 0.984233 1.539029 0.000000 6.279917 5.811985 6.702364 5.768086 6.439806 2.795298 3.703237 4.933581 3.013943 5.472613 5.807079 7.056290 7.878722 6.682948 6.263792 7.380367 4.196293 3.974716 4.506897 7.472436 7.383191 8.430717 3.783690 3.269882 4.531349 4.228995 4.836369 3.525428 0.000000 6.035920 4.850840 6.572748 5.165646 5.890091 1.839918 2.727311 4.353411 2.186608 4.494728 4.847100 6.968707 7.842149 5.805157 5.458007 6.498272 4.205315 3.776464 4.625248 7.069038 7.086179 8.009935 3.317562 3.022367 4.155150 3.639318 4.213058 2.810378 0.978064 0.000000 7.061567 6.210212 7.334809 6.375062 6.981377 3.264002 4.092164 5.479186 3.403691 5.814458 6.236377 7.588827 8.420807 7.218202 6.829881 7.841889 5.092065 4.904685 5.421534 7.888634 7.845376 8.836190 4.112484 3.679384 4.734630 5.092634 5.646487 4.316970 0.965029 1.542580 0.000000 5.268253 7.662116 4.306154 4.028660 3.575320 5.476617 5.896346 3.432661 4.504065 6.785810 6.411130 3.831497 4.624264 6.002643 5.206907 6.020558 6.084560 6.114302 7.007891 2.844958 3.050140 3.514010 2.785731 3.097173 1.825654 6.225198 5.737111 5.861426 6.104873 5.866598 6.208098 0.000000 4.765955 7.590991 3.795406 3.493512 2.864533 5.668999 6.010271 3.111943 4.711451 6.739243 6.233885 3.334237 4.115427 5.566599 4.732381 5.536687 6.011413 6.012351 6.957349 1.885766 2.208260 2.541976 3.006158 3.390072 2.158889 6.055377 5.441428 5.814376 6.584180 6.270792 6.801400 0.977105 0.000000 4.926945 8.038457 3.832866 4.218451 3.836995 5.575065 6.132573 3.591605 4.640923 7.211007 6.856988 3.308934 4.072476 6.465240 5.606371 6.602336 5.577772 5.751141 6.460449 3.124871 3.014676 3.860821 2.862414 2.847448 2.045425 6.133818 5.718675 5.828375 5.808559 5.709355 5.949140 0.981309 1.541491 0.000000 4.430064 8.706024 3.258010 4.777767 4.577808 5.914066 6.664948 4.186647 5.131220 7.997824 7.674670 2.799344 3.407193 7.309899 6.389081 7.644765 4.652455 5.118894 5.398171 4.089793 3.545325 4.864239 3.523447 2.964776 3.135795 6.013608 5.758505 5.857225 5.463023 5.619062 5.721170 2.817299 3.133261 1.849977 0.000000 3.679058 8.686575 2.335880 4.333606 4.056716 6.090150 6.786398 3.921882 5.317838 8.009181 7.578655 1.826755 2.451526 7.006652 6.046410 7.339872 4.391066 4.875425 5.161642 3.507076 2.808287 4.248164 3.691185 3.202967 3.349994 5.784187 5.422972 5.773793 5.925320 5.996470 6.306470 3.007742 3.008152 2.149791 0.979599 0.000000 4.202450 8.074131 3.386573 4.531644 4.534903 5.155099 5.970133 3.845872 4.450310 7.414311 7.160760 3.205538 3.902690 6.954584 6.067281 7.387630 3.913843 4.359499 4.644590 4.449593 3.965703 5.317949 3.032632 2.281919 2.897626 5.302163 5.169854 5.103229 4.528164 4.722134 4.839150 3.160677 3.525573 2.294391 0.974541 1.549903 0.000000 4.231002 6.940755 4.189150 4.469497 4.868541 3.852315 4.785636 3.700792 3.433473 6.423623 6.327809 4.430470 5.184118 6.464452 5.701862 7.086708 2.769387 3.073507 3.399345 5.469382 5.113829 6.419825 2.785958 1.807744 3.243292 4.061335 4.253062 3.770010 2.802527 3.077054 3.328198 4.364400 4.717379 3.754974 2.880889 3.226860 1.909365 0.000000 3.574921 6.810036 3.835359 4.231494 4.721315 3.917254 4.815274 3.619397 3.628228 6.389157 6.223490 4.276151 4.983142 6.247229 5.479194 6.947615 1.794145 2.207360 2.440910 5.506864 5.088186 6.443815 3.156094 2.245800 3.732408 3.464979 3.698432 3.385729 3.119314 3.310851 3.842402 4.904523 5.086120 4.312689 3.348286 3.430085 2.445054 0.981269 0.000000 0.980412 6.359469 2.099585 1.853226 2.152770 4.842267 5.205784 2.277224 4.392807 5.939325 5.254294 2.941707 3.621246 4.266016 3.354895 4.823715 3.034087 2.905007 3.860232 3.332821 3.025597 4.041710 3.638992 3.555346 3.981625 3.132001 2.412948 3.623446 5.963735 5.589262 6.711730 4.766400 4.236788 4.583177 4.435370 3.769365 4.178179 4.138844 3.594328 0.000000 4.951321 6.547571 5.089818 4.890752 5.401846 3.364078 4.340827 4.061054 3.114252 6.073660 6.124727 5.367182 6.146365 6.529126 5.874349 7.185243 3.142078 3.253588 3.648496 6.165266 5.913316 7.127525 2.954664 2.091634 3.550758 4.030030 4.393122 3.568256 1.835292 2.233117 2.371594 4.882942 5.316612 4.385685 3.726322 4.158185 2.762633 0.981355 1.552000 4.769896 0.000000 0.977602 7.043191 2.247729 3.223714 3.609602 5.140069 5.699048 3.335659 4.833816 6.721629 6.182444 3.182450 3.697971 5.477664 4.630219 6.157416 1.842288 2.134329 2.535475 4.546213 4.006216 5.289493 4.205125 3.758039 4.656615 3.187608 2.884683 3.782218 5.582481 5.423634 6.407210 5.505276 5.159470 5.070389 4.343078 3.730825 3.929780 3.614929 2.828613 1.542578 4.283161 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:-1.515,.4584,2.5193;5.0571,1.4371,-.2113;-2.9206,.3994,1.5207;-.0012,1.7671,.5231;-.7897,2.2498,.2016;2.7628,-.7669,-.7541;3.4033,-.0256,-.8432;.1008,1.0403,-.1382;1.931,-.4429,-1.1542;4.3225,1.5023,-.8338;3.6631,2.0875,-.3941;-3.6216,.4539,.823;-4.4657,.4849,1.29;2.4119,3.0971,.3555;1.5322,2.6565,.399;2.2706,3.8889,-.1777;-.1045,-1.9551,2.3866;.728,-1.4379,2.2594;.082,-2.6127,3.0678;-2.474,2.5339,-.5789;-3.0189,1.9049,-.0556;-2.9667,3.3633,-.5987;.1671,-.1668,-1.4031;-.1729,-.9973,-1.0026;-.5495,.1499,-1.9947;1.9719,-.2724,1.8644;1.4558,.5392,1.7562;2.2826,-.4816,.9542;1.9908,-3.4478,-.9286;2.4104,-2.5643,-.9284;2.0938,-3.7747,-1.8307;-2.147,.6738,-2.7065;-2.2992,1.4114,-2.0841;-2.5622,-.0969,-2.263;-3.0966,-1.4687,-1.1427;-3.3164,-.8659,-.4025;-2.2646,-1.9008,-.8768;-.5938,-2.5925,-.2637;-.4711,-2.4346,.697;-.9222,.9247,1.893;.2513,-2.9963,-.5566;-1.128,-.4367,2.5885; 0.3617874 0.2648546 0.2254872 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= 8.07D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 868 868 868 868 868 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75227077781 -1070.77890890915 -0.026638131344 -1070.77901971092 -0.000110801766 -1070.77903974713 -0.000020036218 -1070.77905029259 -0.000010545454 -1070.77905037726 -0.000000084668 -1070.77905040006 -0.000000022808 -1070.77905040046 -0.000000000400 -1070.77905040049 -0.000000000025 -1070.77905040 9 1.066979962196e+03 -5.108791999133e+03 1.681985797586e+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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1.90589 1.91419 1.93536 1.94494 1.96014 1.98194 1.99111 2.03357 2.04868 2.09730 2.10862 2.14126 2.16332 2.17173 2.17577 2.18633 2.20361 2.22212 2.22946 2.23651 2.24616 2.25992 2.27365 2.28283 2.30699 2.31219 2.33290 2.33995 2.35355 2.37940 2.40322 2.43554 2.69849 2.72204 2.72271 2.73100 2.74493 2.75743 2.76334 2.76527 2.76989 2.78140 2.78863 2.79810 2.80747 2.82533 2.84045 2.85637 2.85942 2.86929 2.88628 2.91490 2.93614 2.95199 2.97732 3.01284 3.01957 3.03853 3.09591 3.10812 3.11957 3.13096 3.14185 3.14656 3.15158 3.17640 3.19084 3.19317 3.20459 3.21020 3.22230 3.23269 3.23936 3.24978 3.25849 3.26648 3.27869 3.28658 3.30247 3.30598 3.31481 3.32147 3.33146 3.33768 3.33942 3.34865 3.36481 3.36769 3.37469 3.38183 3.38576 3.39049 3.40376 3.40884 3.41640 3.42957 3.43022 3.43707 3.44581 3.45556 3.46150 3.46371 3.47096 3.47737 3.48491 3.48708 3.49972 3.50200 3.51357 3.51617 3.52260 3.53397 3.53789 3.54074 3.54462 3.55855 3.56401 3.56685 3.57863 3.58074 3.59442 3.60240 3.60764 3.62657 3.62963 3.65608 3.66172 3.68200 3.69674 3.73614 3.77631 3.79878 3.80551 3.82313 3.83911 3.85205 3.91101 3.94482 3.95126 3.96249 3.96996 3.99254 4.01362 4.01455 4.04026 4.04943 4.05823 4.07457 4.08191 4.08525 4.10656 4.12864 4.12898 4.14240 4.14552 4.15651 4.17244 4.17927 4.18128 4.18808 4.19954 4.20533 4.21208 4.22462 4.23407 4.24721 4.25422 4.26023 4.27984 4.28884 4.29308 4.30258 4.31603 4.33666 4.35912 4.36702 4.36991 4.38041 4.39242 4.40066 4.41386 4.43351 4.43671 4.45797 4.48035 4.48643 4.62602 4.64320 4.64439 4.65009 4.66058 4.66684 4.72020 4.74082 4.75258 4.75517 4.77377 4.78776 4.79440 4.81553 4.84183 4.85139 4.86066 4.87232 4.87682 4.88727 4.89442 4.91180 4.92095 4.92655 4.95437 4.96527 4.97970 4.99278 5.02268 5.03382 5.03568 5.04688 5.05305 5.05902 5.06118 5.08484 5.09975 5.13421 5.14033 5.16446 5.16501 5.16857 5.17028 5.17869 5.18763 5.19435 5.19850 5.20961 5.22999 5.23799 5.24779 5.25967 5.27004 5.27258 5.28001 5.28236 5.28985 5.29024 5.29570 5.30744 5.30809 5.31146 5.32080 5.32613 5.32834 5.33542 5.33967 5.34688 5.34850 5.36096 5.36325 5.37951 5.38173 5.40114 5.40764 5.41277 5.42024 5.42114 5.42336 5.43288 5.43439 5.44233 5.44745 5.45192 5.45797 5.46320 5.46963 5.47161 5.47326 5.48153 5.49557 5.50860 5.52977 5.54680 5.55334 5.56091 5.56988 5.58571 5.58805 5.59193 5.59326 5.59928 5.60107 5.60535 5.60726 5.60998 5.61767 5.62136 5.62441 5.62935 5.63856 5.64451 5.65196 5.67571 5.68246 5.68784 5.69282 5.71194 5.71981 5.72706 5.74159 5.75100 5.76076 5.76926 5.77225 5.79271 5.81143 5.81530 5.84194 5.85951 5.86772 5.89733 5.92211 5.93477 5.94303 5.96436 5.97081 5.97930 5.99834 6.02581 6.93718 6.94750 6.95628 6.96397 6.97530 6.97832 6.98820 6.99815 6.99998 7.00444 7.00838 7.01018 7.01451 7.02396 7.03207 7.04236 7.05164 7.06059 7.07708 7.08480 7.09234 7.10551 7.11388 7.13527 7.14837 7.15759 7.16644 7.19474 14.36408 14.36508 14.37190 14.37433 14.37582 14.38081 14.38376 14.38670 14.38729 14.38860 14.39297 14.39577 14.39703 14.39855 14.40099 14.40357 14.40899 14.41068 14.41451 14.42170 14.42577 14.43574 14.43892 14.44452 14.44907 14.45007 14.45364 14.46116 14.46294 14.47105 14.47459 14.48017 14.48736 14.48924 14.49692 14.50589 14.51902 14.52316 14.53146 14.53662 14.56418 14.58619 14.66373 14.66752 14.67160 14.67366 14.67756 14.68415 14.68789 14.70353 14.70935 14.71282 14.72162 14.72967 14.73468 14.75400 15.05439 15.05876 15.06489 15.06937 15.07118 15.07187 15.08082 15.08427 15.08516 15.08814 15.10080 15.11271 15.11979 15.12865 50.00369 50.01243 50.01965 50.02451 50.03566 50.03864 50.05148 50.06659 50.07020 50.08066 50.09837 50.10464 50.11754 50.16139 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 -0.867706 0.288026 0.494120 -0.923164 0.406547 -0.849418 0.470230 0.551194 0.367730 -0.780529 0.495479 -0.787895 0.309872 -0.813648 0.502536 0.300376 -0.786479 0.472589 0.312453 -0.711535 0.418948 0.312493 -0.885466 0.479217 0.427036 -0.774313 0.328149 0.451108 -0.736697 0.429884 0.291852 -0.836979 0.395387 0.416249 -0.809654 0.435420 0.377503 -0.881387 0.436322 0.432415 0.435372 0.406360 -0.00000 -1.4051 4.0661 3.5927 5.6049 -91.1697 -82.5470 -111.4851 -16.2528 -15.0715 -5.9781 3.8976 12.5203 -16.4178 -16.2528 -15.0715 -5.9781 -43.5858 88.2192 39.1808 -13.3469 72.9655 66.8337 24.7627 -63.5237 -15.1471 21.9630 -2636.7318 -1751.5254 -1470.3818 -214.6473 -142.2422 -128.9449 -70.1871 -112.0805 -47.1829 -846.0832 -899.8183 -438.8313 26.2601 -75.5583 -54.0425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF309 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7790504 RMSD=3.475e-09 Dipole=2.0806944,0.3172677,-0.6577931 Quadrupole=8.0774857,-11.3144305,3.2369448,-17.2415608,-2.8073629,2.5143879 PG=C01 [X(H28O14)] 0 1.6023326971 0.5286644691 -2.4494466599 0 0.3879868433 3.3103053972 4.0617375902 0 1.4052395169 -1.1537493923 -2.7762602639 0 1.7976707205 0.0904939262 0.3360743692 0 2.2471598738 -0.7680240884 0.1982101582 0 -1.4482441389 1.604131878 2.0286511029 0 -0.9110188775 1.8999905145 2.7978188682 0 0.8697701099 -0.1746145638 0.5473473903 0 -1.1659003564 0.6845114311 1.8511276857 0 0.3348690693 2.3491501919 3.9917681869 0 1.1422787998 2.0817814249 3.494564495 0 1.308634637 -2.1395867834 -2.7799492104 0 1.6511201168 -2.4414058324 -3.6302503967 0 2.5505295953 1.5321781205 2.5664560653 0 2.3098061522 0.9883031013 1.7815877391 0 3.0959863312 0.9550040729 3.1148076849 0 -0.8812853368 1.8143475346 -2.345263105 0 -0.5942791724 2.2564829774 -1.5093150907 0 -1.2561480126 2.50425166 -2.9062041478 0 2.4908167757 -2.5557273151 -0.3226994785 0 2.2032249156 -2.5064325389 -1.2614613945 0 3.321062596 -3.0474417497 -0.3221983903 0 -0.71690264 -0.8018422403 0.9352995096 0 -1.2682189263 -0.6572486555 0.1347300326 0 -0.532052225 -1.7658202978 0.9539306401 0 0.1157080886 2.7216898312 0.020800554 0 0.9003797423 2.1562627363 0.0551718964 0 -0.4678268854 2.3645897923 0.7283892125 0 -3.8320455422 1.3189345224 0.5969229138 0 -3.0951755818 1.494106763 1.2157498074 0 -4.485750198 0.833974748 1.115347793 0 -0.0582294235 -3.4794463022 0.5392112612 0 0.8733056734 -3.2784842745 0.3233610871 0 -0.5263290984 -3.3691201082 -0.3161711381 0 -1.2692732787 -2.8016642763 -1.9125550298 0 -0.4054497162 -2.5506298372 -2.3003747541 0 -1.7006140716 -1.9563943041 -1.6907584382 0 -2.3766625811 -0.2316167207 -1.2284019538 0 -1.892353824 0.4811201461 -1.6978067444 0 1.6950574449 0.4685102624 -1.4752846012 0 -2.994094402 0.2426991638 -0.6310238605 0 0.7481110932 0.9865518023 -2.5773150037