Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF101 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5042,.1981,.429;-1.656,3.2763,.5631;.373,2.8123,3.5852;2.3652,1.6943,-.8609;2.2033,2.4966,-.3015;-.3566,-3.792,.2389;.1306,-3.7428,1.0946;2.9581,1.9742,-1.5656;-.4173,-4.7289,.0255;-1.9649,2.8109,1.3706;-2.6974,3.3299,1.717;.3948,2.4689,2.686;-.5002,2.639,2.3146;.5195,-.2001,2.2133;.2981,-.7227,2.9906;1.8188,-1.8114,-.7248;-.0167,-1.1012,-2.9094;-.9671,-1.4994,-2.8914;-.0775,-.1689,-2.5061;2.5508,-.7715,.3833;1.8829,-.6475,1.0828;2.5863,.0969,-.0619;1.3721,-2.4282,-1.3627;.7556,-2.9653,-.8133;.5882,-1.6779,-2.2431;1.1281,-3.5436,2.4804;1.7824,-2.9102,2.1672;1.618,-4.3687,2.5594;-.8044,3.8397,-.8762;-.6514,2.9994,-1.3448;-1.2682,4.4071,-1.5001;-.1623,1.1728,-1.7172;-.6295,.8352,-.9139;.7667,1.3387,-1.4295;1.6985,3.8302,.6046;1.3331,3.4133,1.4078;.9108,4.0518,.083;-2.3473,-2.0925,-2.8079;-2.516,-2.173,-1.8296;-2.9631,-1.4184,-3.1155;-2.6489,-2.2605,-.1764;-2.3446,-1.3698,.0844;-.7992,-.0325,1.0737;-1.8976,-2.8446,.0418;-1.9016,1.0126,.7862;.5452,.7376,2.5088; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521575/Gau-2097357.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521575/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF101 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 6 7 10 10 10 12 12 12 14 14 14 14 16 16 17 17 17 18 19 20 20 23 23 26 26 29 29 32 32 35 35 38 38 39 41 41 33 42 43 45 10 29 12 5 8 22 34 35 7 9 24 44 26 11 13 45 13 36 46 15 21 43 46 20 23 18 19 25 38 32 21 22 24 25 27 28 30 31 33 34 36 37 39 40 41 42 44 1.7246 1.812 0.9827 0.9741 0.9819 1.7647 0.9628 0.9913 0.9625 1.7998 1.7335 1.6895 0.9859 0.9628 1.7401 1.8197 1.7191 0.9623 1.751 1.8919 0.9839 1.8455 1.7468 0.9624 1.8267 1.751 0.9835 1.6867 0.9935 1.0307 1.0176 1.0689 1.5045 1.5588 0.9751 0.9765 0.9851 1.3973 0.963 0.9628 0.9742 0.9624 0.9887 0.9866 0.976 0.9704 0.996 0.9635 1.6608 0.9767 0.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 33 33 33 42 42 43 5 5 5 8 8 22 7 7 7 9 9 24 2 2 2 11 11 13 3 3 3 13 13 36 15 15 15 21 21 43 18 18 19 16 16 21 16 16 24 7 7 27 2 2 30 19 19 33 5 5 36 18 18 39 39 39 42 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 45 42 43 45 43 45 45 8 22 34 22 34 34 9 24 44 24 44 44 11 13 45 13 45 45 13 36 46 36 46 46 21 43 46 43 46 46 19 25 25 21 22 22 24 25 25 27 28 28 30 31 31 33 34 34 36 37 37 39 40 40 42 44 44 10 114.004 103.5118 100.578 104.7383 127.1587 104.3764 106.1679 119.2015 101.5657 120.4931 112.7939 94.4076 105.7899 100.6724 119.1172 111.6256 115.4211 103.2045 106.2493 103.1063 100.7217 119.7093 130.4964 92.5914 105.6788 118.4141 116.7582 96.463 102.2013 113.1524 122.584 113.8539 106.3196 100.5298 113.5774 97.1182 106.9774 107.6076 106.3304 104.6211 105.3425 103.8203 105.1748 108.8764 107.0456 102.0152 105.1916 104.1546 101.1128 118.9733 105.8146 98.2241 103.9552 105.3949 102.4757 97.7268 103.6514 103.9959 107.0306 105.1848 101.1126 101.0937 104.2556 157.1718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 6 10 20 17 17 14 4 6 17 1 4 12 38 1 1 6 12 10 4 6 10 20 17 17 14 4 6 17 1 4 12 38 1 1 6 12 2 5 7 13 16 18 19 21 22 24 25 33 34 36 39 42 43 44 46 2 5 7 13 16 18 19 21 22 24 25 33 34 36 39 42 43 44 46 29 35 26 12 23 38 32 20 20 23 23 32 32 35 41 41 14 41 14 29 35 26 12 23 38 32 20 20 23 23 32 32 35 41 41 14 41 14 6 1 1 4 1 1 7 5 1 1 1 2 2 2 2 7 4 3 4 6 1 1 4 1 1 7 5 1 1 1 2 2 2 2 7 4 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1037 177.7977 169.2039 179.135 178.3184 172.9399 171.7925 170.8542 175.6012 179.5019 181.6229 176.827 170.0759 177.3719 173.1926 174.8193 178.3089 172.6918 187.6392 184.114 187.0387 182.4423 180.9256 181.4821 179.8571 184.826 179.487 177.8243 179.9236 182.8688 179.8312 186.5399 185.0064 187.7893 173.4805 170.9922 191.1277 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 33 33 33 42 42 42 45 45 45 42 42 43 43 45 45 33 33 43 43 45 45 33 42 43 5 5 8 8 34 34 5 5 8 8 22 22 8 8 22 22 34 34 7 7 9 9 44 44 9 9 24 24 44 44 7 7 9 9 24 24 2 2 2 11 11 11 45 45 45 11 11 13 13 45 45 2 11 13 3 3 3 13 13 13 36 36 36 3 3 13 13 46 46 15 15 43 43 46 46 18 18 19 19 18 18 25 25 19 19 25 25 21 21 22 22 18 18 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 38 38 38 38 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 41 41 41 41 41 41 45 45 45 20 20 20 20 20 20 32 32 32 32 32 32 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 29 29 29 29 29 29 45 45 45 14 14 14 14 14 14 14 14 14 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 32 32 32 32 38 38 38 38 23 23 23 23 41 41 41 41 15 21 46 15 21 46 15 21 46 19 34 19 34 19 34 39 44 39 44 39 44 10 10 10 16 21 16 21 16 21 19 33 19 33 19 33 36 37 36 37 36 37 16 25 16 25 16 25 27 28 27 28 27 28 39 42 39 42 39 42 3 36 46 3 36 46 3 36 46 30 31 30 31 30 31 1 1 1 15 21 43 15 21 43 15 21 43 5 37 5 37 5 37 16 22 16 22 16 22 16 24 16 24 33 34 33 34 39 40 39 40 24 25 24 25 42 44 42 44 -168.033 -33.565 81.4367 -47.3649 87.1032 -157.8951 88.9073 -136.6246 -21.6229 -19.5176 -126.4362 93.6761 -13.2426 -158.1905 94.8909 -16.152 86.5511 -126.7231 -24.02 110.5823 -146.7145 -46.436 -177.7968 60.6157 143.8748 36.3717 -78.877 173.6199 39.8215 -67.6816 -174.469 -71.3631 72.6755 175.7814 -53.5841 49.5218 -164.2185 90.6643 -19.9108 -125.028 78.9767 -26.1405 -28.0813 -142.4107 -140.189 105.4816 94.8465 -19.483 126.6464 18.9581 11.5315 -96.1568 -97.7365 154.5752 153.373 50.5662 -76.0178 -178.8245 44.5312 -58.2756 126.1634 3.8923 -109.9589 8.367 -113.9041 132.2447 -132.917 104.8119 -9.0393 -141.0928 -26.1748 91.5149 -153.5671 -1.7596 113.1584 57.4648 179.8899 -46.3977 15.6275 -127.776 131.1852 -98.4035 118.193 17.1542 161.2971 17.8937 -83.1452 147.6404 -113.2683 -101.5077 -2.4163 3.0005 102.0919 86.7204 -165.137 -40.6204 67.5223 -141.6945 -33.5518 -127.2537 -14.1559 -13.0549 100.0428 50.2484 157.6112 -62.6664 44.6964 -65.2535 45.5788 48.028 158.8603 -29.1234 84.9866 -138.1614 -24.0514 46.8668 -59.6402 -64.7041 -171.2111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1473.7227852863 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 9.74D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 37 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00135 0.00205 0.00245 0.00324 0.00342 0.00387 0.00412 0.00444 0.00478 0.00503 0.00540 0.00593 0.00607 0.00734 0.00787 0.00854 0.00933 0.01070 0.01133 0.01273 0.01373 0.01607 0.01720 0.01983 0.02137 0.02396 0.02682 0.02806 0.02935 0.02966 0.03111 0.03259 0.03311 0.03455 0.03537 0.03613 0.03821 0.03889 0.03950 0.04132 0.04299 0.04319 0.04470 0.04596 0.04674 0.04711 0.04818 0.04935 0.05051 0.05105 0.05195 0.05254 0.05390 0.05433 0.05509 0.05676 0.05783 0.05864 0.05935 0.05993 0.06074 0.06138 0.06188 0.06253 0.06287 0.06441 0.06591 0.06687 0.06759 0.06798 0.06894 0.07075 0.07166 0.07232 0.07328 0.07415 0.07496 0.07618 0.07639 0.07755 0.08142 0.08258 0.08389 0.08604 0.08929 0.09001 0.09273 0.09882 0.10372 0.10808 0.11461 0.11973 0.13052 0.14577 0.15038 0.15896 0.16066 0.29951 0.33312 0.37626 0.39751 0.42717 0.43289 0.44284 0.45401 0.46520 0.47256 0.47898 0.47939 0.48457 0.48881 0.49638 0.50152 0.50517 0.50902 0.51341 0.51836 0.51966 0.52799 0.54141 0.54717 0.54823 0.54887 0.54917 0.54952 0.54976 0.55068 0.56183 0.56493 0.70945 1.00381 -3.86826367e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.27890 3.40143 1.85603 1.85115 1.85737 3.38664 1.82448 1.86978 1.82376 3.42857 3.33890 3.29473 1.86128 1.82431 3.37764 3.43110 3.34084 1.82358 3.38069 3.45746 1.85923 3.50717 3.34821 1.82409 3.44763 3.39300 1.86004 3.28097 1.87156 1.93331 1.92909 1.97674 2.92995 2.95336 1.84787 1.84998 1.85813 2.78911 1.82661 1.82582 1.85229 1.82386 1.87202 1.86266 1.84906 1.84678 1.87886 1.82504 3.22255 1.85354 1.85146 1.88986 1.86325 1.75356 1.90419 2.20472 1.82120 1.86084 2.06798 1.72810 2.14159 2.07253 1.53833 1.85189 1.76987 1.97088 2.04940 2.09025 1.70856 1.86341 1.85646 1.76129 2.14640 2.19732 1.58478 1.85197 2.04467 2.09223 1.66649 1.81056 1.92541 2.16601 2.02648 1.86080 1.56985 2.07783 1.68527 1.87077 1.86852 1.84025 1.93362 1.88017 1.81798 1.83607 1.87737 1.88889 1.85345 1.92070 1.82675 1.81302 2.14811 1.86071 1.74359 1.83719 1.83861 1.85157 1.71297 1.81486 1.78801 1.93451 1.84990 1.83009 1.78873 1.82301 2.84186 2.89766 2.97813 3.03695 2.89091 3.14459 3.08624 3.01916 3.03850 3.03548 3.04369 3.10525 3.12124 3.03357 2.96206 3.13413 3.05802 3.04449 3.08858 2.98043 3.30591 3.22211 3.21873 3.17913 3.12389 3.20061 3.12714 3.18871 3.13562 3.07701 3.16854 3.21724 3.17435 3.21591 3.29127 3.23563 2.98767 3.03473 3.34106 -2.87244 -0.60274 1.47654 -0.80135 1.46835 -2.73555 1.60808 -2.40540 -0.32612 -0.35848 -2.27172 1.69764 -0.21560 -2.68572 1.68423 -0.29085 1.55413 -2.28871 -0.44373 1.78480 -2.65342 -0.75192 -2.88344 1.17634 2.43176 0.40872 -1.42440 2.83575 0.71738 -1.30566 -3.09194 -1.25765 1.20097 3.03526 -1.02416 0.81012 -2.70635 1.72795 -0.11221 -1.96110 1.44420 -0.40468 -0.41425 -2.38529 -2.42077 1.89138 1.58937 -0.38167 2.42064 0.46195 0.27291 -1.68578 -1.49845 2.82605 2.66403 0.78538 -1.38496 3.01958 0.83251 -1.04614 2.07515 -0.01665 -1.94471 -0.08617 -2.17798 2.17714 -2.45116 1.74022 -0.18784 -2.27708 -0.17374 1.64369 -2.53616 0.05047 2.15381 0.93014 3.02711 -0.93458 0.34090 -2.33512 2.39609 -1.71316 1.89400 0.34202 2.84189 0.16586 -1.38612 2.53162 -1.99891 -1.83120 -0.07854 0.00803 1.76068 1.41368 -2.88621 -0.71320 1.27009 -2.39984 -0.41654 -2.18949 -0.22150 -0.20919 1.75880 0.96193 2.84832 -0.99398 0.89240 -1.05043 0.91036 0.89571 2.85650 -0.47590 1.53652 -2.45299 -0.44058 0.75256 -1.12884 -1.26860 3.13319 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00001 -0.00003 -0.00005 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 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3.40162 1.85605 1.85114 1.85735 3.38699 1.82447 1.86981 1.82374 3.42885 3.33898 3.29415 1.86130 1.82431 3.37816 3.43105 3.34056 1.82358 3.38054 3.45734 1.85926 3.50667 3.34817 1.82408 3.44699 3.39206 1.86007 3.28089 1.87157 1.93331 1.92908 1.97666 2.92990 2.95336 1.84793 1.84996 1.85808 2.78921 1.82660 1.82581 1.85235 1.82384 1.87201 1.86267 1.84909 1.84684 1.87889 1.82502 3.22209 1.85353 1.85148 1.89009 1.86364 1.75381 1.90408 2.20424 1.82110 1.86103 2.06792 1.72832 2.14167 2.07226 1.53806 1.85180 1.77003 1.97050 2.04916 2.09079 1.70850 1.86332 1.85653 1.76081 2.14601 2.19811 1.58481 1.85202 2.04507 2.09208 1.66636 1.81027 1.92544 2.16605 2.02635 1.86086 1.56941 2.07816 1.68526 1.87081 1.86847 1.84018 1.93376 1.88049 1.81796 1.83595 1.87762 1.88888 1.85401 1.92102 1.82669 1.81294 2.14771 1.86092 1.74352 1.83758 1.83861 1.85198 1.71327 1.81488 1.78808 1.93458 1.85001 1.82986 1.78916 1.82301 2.84175 2.89825 2.97787 3.03715 2.89075 3.14448 3.08643 3.01903 3.03818 3.03566 3.04338 3.10498 3.12113 3.03321 2.96223 3.13437 3.05784 3.04450 3.08891 2.98033 3.30568 3.22194 3.21853 3.17898 3.12398 3.20049 3.12729 3.18832 3.13515 3.07675 3.16864 3.21716 3.17460 3.21600 3.29142 3.23589 2.98786 3.03460 3.34092 -2.87218 -0.60283 1.47675 -0.80065 1.46870 -2.73490 1.60799 -2.40584 -0.32626 -0.35828 -2.27193 1.69806 -0.21559 -2.68521 1.68432 -0.29124 1.55408 -2.28956 -0.44425 1.78463 -2.65325 -0.75238 -2.88412 1.17635 2.43182 0.40849 -1.42385 2.83600 0.71735 -1.30598 -3.09197 -1.25769 1.20067 3.03495 -1.02430 0.80999 -2.70620 1.72793 -0.11173 -1.96078 1.44446 -0.40459 -0.41410 -2.38525 -2.42048 1.89156 1.58910 -0.38204 2.42014 0.46104 0.27263 -1.68647 -1.49873 2.82536 2.66389 0.78537 -1.38507 3.01959 0.83229 -1.04623 2.07581 -0.01632 -1.94435 -0.08506 -2.17719 2.17797 -2.45098 1.74007 -0.18796 -2.27786 -0.17452 1.64357 -2.53628 0.05033 2.15366 0.93025 3.02714 -0.93452 0.34103 -2.33558 2.39610 -1.71281 1.89376 0.34226 2.84247 0.16585 -1.38565 2.53140 -1.99870 -1.83131 -0.07822 0.00759 1.76067 1.41317 -2.88630 -0.71330 1.27042 -2.39975 -0.41603 -2.18866 -0.22075 -0.20843 1.75948 0.96151 2.84795 -0.99429 0.89214 -1.05041 0.91060 0.89571 2.85672 -0.47605 1.53637 -2.45335 -0.44094 0.75294 -1.12852 -1.26842 3.13330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.001649 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.797551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 6 7 10 10 10 12 12 12 14 14 14 14 16 16 17 17 17 18 19 20 20 23 23 26 26 29 29 32 32 35 35 38 38 39 41 41 33 42 43 45 10 29 12 5 8 22 34 35 7 9 24 44 26 11 13 45 13 36 46 15 21 43 46 20 23 18 19 25 38 32 21 22 24 25 27 28 30 31 33 34 36 37 39 40 41 42 44 1.7351 1.8 0.9822 0.9796 0.9829 1.7921 0.9655 0.9894 0.9651 1.8143 1.7669 1.7435 0.9849 0.9654 1.7874 1.8157 1.7679 0.965 1.789 1.8296 0.9839 1.8559 1.7718 0.9653 1.8244 1.7955 0.9843 1.7362 0.9904 1.0231 1.0208 1.046 1.5505 1.5629 0.9779 0.979 0.9833 1.4759 0.9666 0.9662 0.9802 0.9651 0.9906 0.9857 0.9785 0.9773 0.9942 0.9658 1.7053 0.9808 0.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 33 33 33 42 42 43 5 5 5 8 8 22 7 7 7 9 9 24 2 2 2 11 11 13 3 3 3 13 13 36 15 15 15 21 21 43 18 18 19 16 16 21 16 16 24 7 7 27 2 2 30 19 19 33 5 5 36 18 18 39 39 39 42 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 45 42 43 45 43 45 45 8 22 34 22 34 34 9 24 44 24 44 44 11 13 45 13 45 45 13 36 46 36 46 46 21 43 46 43 46 46 19 25 25 21 22 22 24 25 25 27 28 28 30 31 31 33 34 34 36 37 37 39 40 40 42 44 44 10 108.2811 106.7565 100.4718 109.1018 126.3214 104.3469 106.618 118.4866 99.013 122.7039 118.7471 88.1396 106.1055 101.4063 112.9233 117.4221 119.7624 97.8931 106.7658 106.3673 100.9142 122.9795 125.8971 90.8015 106.1101 117.1511 119.8761 95.4826 103.7373 110.3181 124.1033 116.1089 106.6162 89.946 119.0508 96.5591 107.1871 107.0581 105.4385 110.7885 107.726 104.1626 105.1992 107.5656 108.2256 106.195 110.0478 104.6649 103.8783 123.0776 106.6108 99.9004 105.263 105.3446 106.0874 98.1459 103.9837 102.4454 110.839 105.9913 104.8567 102.4866 104.451 162.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 6 10 20 17 17 14 4 6 17 1 4 12 38 1 1 6 12 10 4 6 10 20 17 17 14 4 6 17 1 4 12 38 1 1 6 2 5 7 13 16 18 19 21 22 24 25 33 34 36 39 42 43 44 46 2 5 7 13 16 18 19 21 22 24 25 33 34 36 39 42 43 44 29 35 26 12 23 38 32 20 20 23 23 32 32 35 41 41 14 41 14 29 35 26 12 23 38 32 20 20 23 23 32 32 35 41 41 14 41 6 1 1 4 1 1 7 5 1 1 1 2 2 2 2 7 4 3 4 6 1 1 4 1 1 7 5 1 1 1 2 2 2 2 7 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.634 174.0047 165.6368 180.1716 176.8283 172.985 174.0932 173.9201 174.3908 177.9179 178.834 173.8108 169.7134 179.5727 175.2114 174.4364 176.9629 170.766 189.4147 184.6133 184.4199 182.1506 178.9854 183.3814 179.1722 182.6998 179.6577 176.2996 181.544 184.334 181.8771 184.2581 188.5758 185.3879 171.1809 173.877 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 33 33 33 42 42 42 45 45 45 42 42 43 43 45 45 33 33 43 43 45 45 33 42 43 5 5 8 8 34 34 5 5 8 8 22 22 8 8 22 22 34 34 7 7 9 9 44 44 9 9 24 24 44 44 7 7 9 9 24 24 2 2 2 11 11 11 45 45 45 11 11 13 13 45 45 2 11 13 3 3 3 13 13 13 36 36 36 3 3 13 13 46 46 15 15 43 43 46 46 18 18 19 19 18 18 25 25 19 19 25 25 21 21 22 22 18 18 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 38 38 38 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 41 41 41 41 41 41 45 45 45 20 20 20 20 20 20 32 32 32 32 32 32 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 29 29 29 29 29 29 45 45 45 14 14 14 14 14 14 14 14 14 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 32 32 32 32 38 38 38 38 23 23 23 23 41 41 41 15 21 46 15 21 46 15 21 46 19 34 19 34 19 34 39 44 39 44 39 44 10 10 10 16 21 16 21 16 21 19 33 19 33 19 33 36 37 36 37 36 37 16 25 16 25 16 25 27 28 27 28 27 28 39 42 39 42 39 42 3 36 46 3 36 46 3 36 46 30 31 30 31 30 31 1 1 1 15 21 43 15 21 43 15 21 43 5 37 5 37 5 37 16 22 16 22 16 22 16 24 16 24 33 34 33 34 39 40 39 40 24 25 24 25 42 44 42 -164.5789 -34.5345 84.5995 -45.9141 84.1303 -156.7357 92.1363 -137.8192 -18.6852 -20.5392 -130.1597 97.2678 -12.3527 -153.8802 96.4993 -16.6644 89.0448 -131.1332 -25.424 102.2612 -152.0295 -43.082 -165.2087 67.3992 139.3296 23.4179 -81.6119 162.4764 41.103 -74.8087 -177.1551 -72.0582 68.8105 173.9074 -58.6802 46.4166 -155.0624 99.0041 -6.4293 -112.3627 82.7468 -23.1866 -23.735 -136.6668 -138.7 108.3682 91.064 -21.8678 138.6925 26.468 15.6366 -96.5879 -85.8548 161.9207 152.6379 44.9991 -79.3521 173.0091 47.6994 -59.9394 118.8976 -0.9539 -111.4238 -4.9375 -124.7889 124.7412 -140.441 99.7075 -10.7623 -130.4668 -9.9546 94.1767 -145.311 2.8917 123.404 53.2933 173.4404 -53.5473 19.5323 -133.7927 137.2856 -98.157 108.518 19.5963 162.8281 9.5031 -79.4186 145.0509 -114.5291 -104.9202 -4.5002 0.4598 100.8798 80.9981 -165.3675 -40.8636 72.7708 -137.5005 -23.8661 -125.4485 -12.6908 -11.9858 100.772 55.1147 163.1965 -56.9511 51.1307 -60.1852 52.16 51.3203 163.6655 -27.2669 88.0359 -140.546 -25.2433 43.1185 -64.6776 -72.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0502670976 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5042,.1981,.429;-1.656,3.2764,.5631;.373,2.8123,3.5852;2.3652,1.6943,-.8609;2.2033,2.4966,-.3015;-.3566,-3.792,.2389;.1306,-3.7428,1.0946;2.9581,1.9742,-1.5656;-.4173,-4.7289,.0255;-1.9649,2.8109,1.3706;-2.6974,3.3299,1.717;.3948,2.4689,2.686;-.5002,2.639,2.3146;.5195,-.2002,2.2133;.2981,-.7227,2.9906;1.8188,-1.8114,-.7248;-.0167,-1.1012,-2.9094;-.9671,-1.4994,-2.8914;-.0775,-.1689,-2.5061;2.5508,-.7715,.3833;1.8829,-.6475,1.0828;2.5863,.0969,-.0619;1.3721,-2.4282,-1.3627;.7556,-2.9653,-.8133;.5882,-1.6779,-2.2431;1.1281,-3.5436,2.4804;1.7824,-2.9102,2.1672;1.618,-4.3687,2.5594;-.8044,3.8397,-.8763;-.6514,2.9994,-1.3448;-1.2682,4.4071,-1.5001;-.1623,1.1728,-1.7172;-.6295,.8352,-.9139;.7667,1.3387,-1.4295;1.6985,3.8302,.6046;1.3331,3.4133,1.4078;.9108,4.0518,.083;-2.3473,-2.0925,-2.8078;-2.516,-2.173,-1.8296;-2.9631,-1.4184,-3.1156;-2.6489,-2.2606,-.1764;-2.3446,-1.3698,.0844;-.7992,-.0325,1.0737;-1.8976,-2.8446,.0418;-1.9016,1.0126,.7862;.5452,.7376,2.5088; 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1197,-.1616,-1.4165;3.0326,-1.0335,-1.8013;3.7043,2.6141,-1.361;1.7575,-.094,2.604;2.6156,.0939,2.1486;-3.8193,.9111,-.427;-3.4594,1.8279,-.4368;1.9783,-.426,3.4828;-4.7803,1.0004,-.4493;2.7106,-.3333,-2.4112;3.0503,-.5501,-3.288;3.0994,1.9752,-.9634;3.0333,1.2287,-1.6008;.4436,2.4251,-.4879;.0687,3.15,-1.0033;-1.7989,.5458,1.9145;-1.696,-2.36,1.3627;-2.1656,-2.7,.5198;-.7178,-2.1993,1.1189;-.4057,1.5744,2.039;-.1549,1.9267,1.1619;.3549,1.0158,2.2992;-2.5858,-.0525,1.8539;-3.0875,.2602,1.0682;-2.0896,-1.4139,1.5728;-2.6223,3.3834,-.3654;-1.903,3.2736,.2709;-3.198,4.0516,.0292;3.3141,-2.0555,-.3562;2.4185,-2.1783,.0229;3.7173,-2.9312,-.4008;.725,-1.7769,.6917;.5082,-1.152,-.0458;1.0571,-1.2089,1.4257;3.9974,.2723,1.1005;3.7515,.9521,.441;3.9119,-.5708,.6138;-2.892,-3.0957,-.7916;-2.7378,-2.3017,-1.3698;-2.4417,-3.8319,-1.2251;-2.474,-.8139,-2.1603;-1.5371,-.5921,-1.9727;.1218,.7692,-1.103;-2.9884,-.1875,-1.6099;.946,-.2446,-1.936;1.4117,2.4247,-.6653; 0.3425181 0.2206798 0.1958860 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 9.75D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 2.01842818e+00 7.96227292e-01 -2.08638851e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001611216 -0.001449549 -0.001679875 0.000634788 0.001234167 -0.001721938 0.000542192 0.000991487 0.002663392 -0.000092677 -0.001817106 0.000584315 0.000324323 0.000437372 -0.000034751 -0.001877012 0.001840632 -0.001065603 0.000272530 -0.000330496 0.000970285 0.002008657 0.000480245 -0.002038182 -0.000530863 -0.002777894 -0.000785188 0.000509087 -0.002533444 0.000371672 -0.002280105 0.001289729 0.001297052 0.001888853 -0.000270789 -0.001300871 -0.001953303 0.000088207 -0.000589370 0.001538094 -0.001593495 -0.002253463 -0.000222919 -0.002142315 0.002229713 0.000573122 -0.000040828 0.000319847 -0.000252942 -0.000199361 -0.001491799 0.002844102 0.000801072 -0.000268238 0.000317568 -0.000762174 -0.000051150 0.002339314 -0.002642981 -0.000120921 -0.002270420 0.000511190 0.002799615 -0.000064527 0.002857035 -0.001276914 0.002160954 -0.001700478 0.000169700 -0.000807665 -0.000872088 0.000501445 -0.001439553 0.001310812 -0.001894250 -0.002922182 0.000876986 0.001047462 0.002481132 0.004033345 -0.000872939 0.001597428 -0.003486089 0.001174931 0.001889062 0.000752424 0.002711543 0.000938619 -0.003758865 -0.001806471 -0.001410762 0.002266928 -0.001590384 -0.000803048 0.002662995 -0.000411992 -0.000538776 -0.000268863 0.000677108 0.000678776 0.000300331 -0.000054502 0.002396548 0.001461462 0.000032503 -0.000927470 -0.001378799 0.002984629 -0.003587415 0.000831955 -0.002150959 -0.000804207 -0.001960030 -0.001068852 -0.000429933 -0.000003334 0.000511444 -0.002322829 0.001290495 -0.001594082 -0.003084678 -0.001327583 0.000034704 0.001018576 0.003192913 0.001022280 0.001038769 -0.000316289 0.001022332 0.002748811 -0.001902629 0.000957008 -0.000434787 0.002292787 0.001204576 -0.000072018 0.001730912 0.000835138 0.004033345 0.001615285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67205129748 -1147.67205229130 -0.000000993823 -1147.67205229115 0.000000000150 -1147.67205230325 -0.000000012102 -1147.67205230364 -0.000000000391 -1147.67205230366 -0.000000000018 -1147.67205230 6 1.143705415648e+03 -5.629214850648e+03 1.869751775430e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51563.100S Tue Nov 5 16:57:14 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.765796 0.397530 0.350047 -0.807880 0.424104 -0.778611 0.453345 0.341074 0.333237 -0.746583 0.372002 -0.737574 0.405659 -0.754918 0.341156 0.424800 -0.730501 0.512433 0.497428 -0.757539 0.359584 0.406171 -0.769950 0.410936 0.495607 -0.641137 0.335464 0.326773 -0.739963 0.385649 0.363927 -0.879795 0.433312 0.474010 -0.695362 0.375271 0.347191 -0.752197 0.432797 0.323875 -0.716670 0.367929 0.394285 0.371394 0.392117 0.425369 1.00000 -19.16909 -19.14115 -19.13656 -19.13549 -19.13528 -19.13330 -19.13325 -19.13295 -19.13158 -19.12899 -19.12444 -19.12437 -19.11863 -19.11547 -19.11493 -1.07440 -1.03708 -1.03300 -1.02804 -1.02539 -1.02305 -1.02141 -1.02093 -1.01729 -1.01461 -1.00799 -1.00578 -0.99929 -0.99653 -0.99525 -0.56988 -0.56437 -0.55524 -0.55260 -0.54557 -0.54484 -0.54246 -0.53975 -0.53902 -0.53632 -0.53486 -0.53374 -0.53097 -0.52673 -0.52535 -0.52463 -0.44793 -0.44494 -0.43880 -0.43454 -0.42212 -0.41541 -0.41214 -0.41009 -0.40537 -0.40435 -0.39733 -0.39212 -0.38417 -0.37903 -0.36931 -0.33932 -0.33810 -0.33625 -0.33559 -0.33437 -0.33282 -0.33091 -0.33056 -0.32799 -0.32736 -0.32545 -0.32032 -0.31730 -0.31552 -0.00553 0.01807 0.02932 0.03793 0.04880 0.05957 0.06563 0.07048 0.07697 0.08694 0.09435 0.10017 0.10374 0.11389 0.11636 0.11745 0.12044 0.12296 0.13063 0.13813 0.14119 0.14555 0.14715 0.15273 0.15459 0.15528 0.16007 0.16756 0.17456 0.17816 0.18021 0.18669 0.18888 0.19265 0.19505 0.19930 0.20523 0.20672 0.21092 0.21748 0.22540 0.22892 0.22986 0.23377 0.24036 0.24338 0.24568 0.24705 0.25246 0.25695 0.25798 0.26103 0.26405 0.26730 0.27013 0.27375 0.27838 0.27965 0.28128 0.28337 0.28910 0.29150 0.29578 0.29722 0.30083 0.30461 0.30797 0.30979 0.31592 0.31874 0.33203 0.33973 0.34833 0.35646 0.36060 0.36924 0.37289 0.39160 0.40617 0.40682 0.43164 0.44479 0.45577 0.45911 0.46492 0.47364 0.47615 0.48653 0.50173 0.51016 0.51162 0.51962 0.52788 0.53482 0.54031 0.54794 0.55028 0.55899 0.56434 0.56598 0.57233 0.57719 0.59100 0.59424 0.59973 0.60350 0.60872 0.61923 0.62990 0.63203 0.64274 0.65155 0.66583 0.67334 0.67786 0.68427 0.68712 0.69946 0.71409 0.72162 0.73188 0.74910 0.92952 0.93568 0.94616 0.94893 0.95676 0.96585 0.96918 0.98336 0.98975 0.99651 1.00548 1.01161 1.01866 1.02408 1.02739 1.03134 1.03536 1.04606 1.04910 1.05148 1.06073 1.06536 1.06770 1.07246 1.07676 1.08244 1.08594 1.08905 1.09347 1.10400 1.10974 1.11221 1.11393 1.11613 1.12207 1.12784 1.13657 1.13991 1.14668 1.15881 1.16303 1.16688 1.18446 1.18501 1.20084 1.21574 1.22357 1.24434 1.26424 1.26955 1.27601 1.28398 1.28819 1.29833 1.30351 1.30837 1.31645 1.32460 1.33276 1.34307 1.34528 1.35242 1.36111 1.37141 1.37695 1.38096 1.39008 1.39515 1.40372 1.40708 1.41639 1.42335 1.43151 1.43934 1.44970 1.46000 1.46398 1.48872 1.49265 1.50009 1.50835 1.51059 1.52989 1.54737 1.55679 1.56237 1.56685 1.57923 1.58463 1.58779 1.60069 1.60518 1.61116 1.61255 1.61971 1.63021 1.63413 1.63707 1.64362 1.65950 1.66830 1.68178 1.68925 1.70035 1.71058 1.72407 1.73665 1.73798 1.74333 1.75192 1.77068 1.78175 1.80071 1.81218 1.81783 1.83400 1.84520 1.85477 1.86702 1.88432 1.89649 1.99772 2.01309 2.03362 2.03905 2.04473 2.04881 2.06097 2.06824 2.12512 2.19463 2.20679 2.22914 2.23144 2.24376 2.25957 2.28984 2.29941 2.30456 2.31997 2.32874 2.34677 2.35439 2.36037 2.36667 2.38617 2.39599 2.41436 2.44229 2.46959 2.47905 2.48945 2.54066 2.55435 2.56614 2.57135 2.57981 2.60043 2.60763 2.62858 2.64920 2.65071 2.68078 2.69087 2.70272 2.70910 2.71803 2.72568 2.74492 2.74724 2.76344 2.77465 2.78817 2.79581 2.79995 2.81023 2.83250 2.84731 2.86665 2.88020 2.89528 2.91225 2.92395 2.95965 3.07163 3.08360 3.08480 3.09112 3.09223 3.09490 3.09829 3.10280 3.10661 3.11085 3.11505 3.11962 3.12036 3.12797 3.13281 3.13618 3.14051 3.14368 3.14851 3.15577 3.16025 3.16567 3.17004 3.17410 3.18479 3.20422 3.20886 3.21070 3.27570 3.28421 3.29954 3.30521 3.30826 3.31297 3.31541 3.31890 3.32532 3.33342 3.33873 3.35102 3.35607 3.36060 3.36653 3.40334 3.51149 3.67484 3.68161 3.68755 3.69552 3.70483 3.71442 3.72135 3.72656 3.73383 3.73482 3.73856 3.75547 3.76761 3.78304 3.87452 3.90485 3.90867 3.91506 3.91938 3.92055 3.93417 3.93870 3.94161 3.95032 3.95940 3.96602 3.97275 3.97613 3.99557 3.99948 4.97403 4.98593 4.99433 5.01349 5.02559 5.03490 5.03737 5.04078 5.04759 5.05983 5.06249 5.08294 5.13533 5.14919 5.24860 5.36646 5.38209 5.38608 5.41800 5.42554 5.43615 5.44455 5.46010 5.46799 5.47863 5.48401 5.50049 5.52691 5.56518 5.60555 5.65046 5.65119 5.65538 5.66323 5.66742 5.67794 5.69198 5.70571 5.72298 5.72909 5.73917 5.75872 5.76371 5.77241 5.79267 49.85897 49.86485 49.89381 49.90797 49.91359 49.91836 49.92424 49.92523 49.93053 49.94229 49.94818 49.95327 49.95938 49.97096 49.98678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.793629 0.390626 0.357083 -0.796181 0.412442 -0.765707 0.433996 0.348275 0.340939 -0.745740 0.376668 -0.734374 0.393300 -0.778743 0.344238 0.399779 -0.687052 0.509125 0.508241 -0.782470 0.381627 0.412825 -0.744626 0.402659 0.474776 -0.654044 0.340237 0.328567 -0.737753 0.378173 0.374994 -0.867164 0.445235 0.457918 -0.724610 0.380034 0.356732 -0.747669 0.418785 0.328897 -0.726496 0.372981 0.397931 0.373141 0.411254 0.434778 1.00000 2.11864947e+00 8.47794113e-01 -1.98633162e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3851 2.1549 -5.0488 7.6898 -63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095 7.6803 16.3823 -24.0626 -24.9110 -19.0222 -4.0095 -43.0237 43.0087 -12.0743 12.5347 68.3085 -80.9998 111.6298 -20.3795 -44.6038 -25.3691 -3303.1813 -1346.3561 -1234.3989 -491.4680 -334.6180 -250.1342 85.4662 -89.7597 -59.6663 -569.6382 -837.6996 -572.1095 -39.6315 -82.9390 -27.3139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.6720523 4.314E-9 2.591E-5 -18.6274513,14.879305,3.7481463,-19.7574044,5.0368038,-9.7713973 C01 [X(H31O15)] -1.1328586 1.8516899 2.1073252 0.000030142 0.000036826 0.000019681 -0.000029240 -0.000012481 -0.000000926 -0.000011796 -0.000015035 -0.000021161 0.000045194 0.000094275 -0.000021549 -0.000012574 -0.000018613 0.000004536 -0.000028464 -0.000005974 0.000017036 -0.000006065 -0.000014020 0.000009346 -0.000028983 -0.000034482 0.000004277 0.000025105 0.000009637 0.000020170 -0.000021182 -0.000017479 -0.000003521 0.000030527 0.000037778 -0.000007933 -0.000018400 0.000062376 0.000006354 0.000028111 -0.000008830 0.000013109 -0.000011273 0.000027028 0.000058880 -0.000006792 0.000029398 -0.000028633 -0.000025874 -0.000036670 -0.000019238 -0.000019891 0.000022728 0.000052879 0.000023489 -0.000024587 -0.000002621 -0.000004392 -0.000031564 -0.000017620 -0.000014004 0.000060477 0.000018606 0.000011868 -0.000001140 -0.000037583 -0.000000045 -0.000058999 0.000031737 0.000020493 0.000004488 0.000029157 0.000017738 0.000023404 -0.000006782 -0.000019876 0.000002877 -0.000022615 0.000025529 0.000009075 -0.000034484 -0.000005444 -0.000034795 0.000031939 -0.000010914 0.000036953 0.000011063 -0.000003059 -0.000010785 -0.000054928 -0.000006357 0.000035255 0.000009676 0.000007610 -0.000024327 0.000021501 0.000025618 -0.000025841 0.000025841 0.000025428 0.000010237 -0.000055048 -0.000035293 0.000003515 0.000002050 -0.000022441 -0.000031776 -0.000022248 -0.000007907 0.000012711 -0.000022710 0.000024324 -0.000003036 0.000017882 -0.000030071 0.000004531 0.000020799 0.000007260 0.000014401 -0.000012479 0.000024879 -0.000023745 0.000012040 0.000041438 -0.000005939 -0.000004209 -0.000009254 -0.000034098 -0.000009006 0.000018930 -0.000015394 0.000011272 -0.000023325 0.000016219 0.000022349 -0.000014003 -0.000021646 -0.000033759 -0.000006766 -0.000042932 -0.000033126 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3069,.1637,.545;-1.7068,3.2019,.6009;.4051,2.9648,3.6724;2.4698,1.7295,-.9163;2.2499,2.5167,-.3588;-.3988,-3.9194,.1598;.0473,-3.7936,1.0289;3.1233,2.0231,-1.563;-.4884,-4.8732,.0405;-1.9678,2.7201,1.4169;-2.8027,3.1037,1.7117;.3995,2.533,2.8088;-.509,2.6516,2.4502;.7188,-.1532,2.4035;.5466,-.6924,3.1854;1.7405,-1.8746,-.8098;-.0467,-1.0666,-3.0259;-1,-1.438,-3.0265;-.0779,-.1565,-2.5644;2.4744,-.7739,.3148;1.8857,-.615,1.0792;2.5399,.0994,-.1227;1.3268,-2.4921,-1.4643;.7149,-3.0536,-.9378;.5208,-1.679,-2.3958;.9081,-3.3604,2.5111;1.5041,-2.637,2.275;1.4927,-4.082,2.7775;-.8565,3.7213,-.8887;-.679,2.882,-1.3629;-1.2448,4.3257,-1.5333;-.1001,1.1407,-1.6931;-.4959,.7794,-.8599;.8438,1.3234,-1.4756;1.5611,3.8152,.5789;1.2558,3.4123,1.4167;.7402,3.9383,.0631;-2.4225,-2.0441,-2.9119;-2.5585,-2.087,-1.9279;-3.0866,-1.4275,-3.2457;-2.5568,-2.192,-.2259;-2.1834,-1.3376,.0784;-.6094,-.0613,1.1988;-1.8461,-2.8443,-.0546;-1.7094,.9862,.893;.6726,.7862,2.6937; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF101 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3069,.1637,.545;-1.7068,3.2019,.6009;.4051,2.9648,3.6724;2.4698,1.7295,-.9163;2.2499,2.5167,-.3588;-.3988,-3.9194,.1598;.0473,-3.7936,1.0289;3.1233,2.0231,-1.563;-.4884,-4.8732,.0405;-1.9678,2.7201,1.4169;-2.8027,3.1037,1.7117;.3995,2.533,2.8088;-.509,2.6516,2.4502;.7188,-.1532,2.4035;.5466,-.6924,3.1854;1.7405,-1.8746,-.8098;-.0467,-1.0666,-3.0259;-1,-1.438,-3.0265;-.0779,-.1565,-2.5644;2.4744,-.7739,.3147;1.8857,-.615,1.0792;2.5399,.0994,-.1227;1.3268,-2.4921,-1.4643;.7149,-3.0536,-.9378;.5208,-1.679,-2.3958;.9081,-3.3604,2.5111;1.5041,-2.637,2.275;1.4927,-4.082,2.7775;-.8565,3.7213,-.8887;-.679,2.882,-1.3629;-1.2448,4.3257,-1.5333;-.1001,1.1407,-1.6931;-.4959,.7794,-.8599;.8438,1.3234,-1.4756;1.5611,3.8152,.5789;1.2558,3.4123,1.4167;.7402,3.9383,.0631;-2.4225,-2.0441,-2.9119;-2.5585,-2.087,-1.9279;-3.0866,-1.4275,-3.2457;-2.5568,-2.192,-.2259;-2.1834,-1.3376,.0784;-.6094,-.0613,1.1988;-1.8461,-2.8443,-.0546;-1.7094,.9862,.893;.6726,.7862,2.6937; Optimization 14H2OH3O CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF101/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 6 7 10 10 10 12 12 12 14 14 14 14 16 16 17 17 17 18 19 20 20 23 23 26 26 29 29 32 32 35 35 38 38 39 41 41 33 42 43 45 10 29 12 5 8 22 34 35 7 9 24 44 26 11 13 45 13 36 46 15 21 43 46 20 23 18 19 25 38 32 21 22 24 25 27 28 30 31 33 34 36 37 39 40 41 42 44 1.7351 1.8 0.9822 0.9796 0.9829 1.7921 0.9655 0.9894 0.9651 1.8143 1.7669 1.7435 0.9849 0.9654 1.7874 1.8157 1.7679 0.965 1.789 1.8296 0.9839 1.8559 1.7718 0.9653 1.8244 1.7955 0.9843 1.7362 0.9904 1.0231 1.0208 1.046 1.5505 1.5629 0.9779 0.979 0.9833 1.4759 0.9666 0.9662 0.9802 0.9651 0.9906 0.9857 0.9785 0.9773 0.9942 0.9658 1.7053 0.9808 0.9797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 33 33 33 42 42 43 5 5 5 8 8 22 7 7 7 9 9 24 2 2 2 11 11 13 3 3 3 13 13 36 15 15 15 21 21 43 18 18 19 16 16 21 16 16 24 7 7 27 2 2 30 19 19 33 5 5 36 18 18 39 39 39 42 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 45 42 43 45 43 45 45 8 22 34 22 34 34 9 24 44 24 44 44 11 13 45 13 45 45 13 36 46 36 46 46 21 43 46 43 46 46 19 25 25 21 22 22 24 25 25 27 28 28 30 31 31 33 34 34 36 37 37 39 40 40 42 44 44 10 108.2811 106.7565 100.4718 109.1018 126.3214 104.3469 106.618 118.4866 99.013 122.7039 118.7471 88.1396 106.1055 101.4063 112.9233 117.4221 119.7624 97.8931 106.7658 106.3673 100.9142 122.9795 125.8971 90.8015 106.1101 117.1511 119.8761 95.4826 103.7373 110.3181 124.1033 116.1089 106.6162 89.946 119.0508 96.5591 107.1871 107.0581 105.4385 110.7885 107.726 104.1626 105.1992 107.5656 108.2256 106.195 110.0478 104.6649 103.8783 123.0776 106.6108 99.9004 105.263 105.3446 106.0874 98.1459 103.9837 102.4454 110.839 105.9913 104.8567 102.4866 104.451 162.8267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 6 10 20 17 17 14 4 6 17 1 4 12 38 1 1 6 12 10 4 6 10 20 17 17 14 4 6 17 1 4 12 38 1 1 6 12 2 5 7 13 16 18 19 21 22 24 25 33 34 36 39 42 43 44 46 2 5 7 13 16 18 19 21 22 24 25 33 34 36 39 42 43 44 46 29 35 26 12 23 38 32 20 20 23 23 32 32 35 41 41 14 41 14 29 35 26 12 23 38 32 20 20 23 23 32 32 35 41 41 14 41 14 6 1 1 4 1 1 7 5 1 1 1 2 2 2 2 7 4 3 4 6 1 1 4 1 1 7 5 1 1 1 2 2 2 2 7 4 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.634 174.0047 165.6368 180.1716 176.8283 172.985 174.0932 173.9201 174.3908 177.9179 178.834 173.8108 169.7134 179.5727 175.2114 174.4364 176.9629 170.766 189.4147 184.6133 184.4199 182.1506 178.9854 183.3814 179.1722 182.6998 179.6577 176.2996 181.544 184.334 181.8771 184.2581 188.5758 185.3879 171.1809 173.877 191.4288 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 33 33 33 42 42 42 45 45 45 42 42 43 43 45 45 33 33 43 43 45 45 33 42 43 5 5 8 8 34 34 5 5 8 8 22 22 8 8 22 22 34 34 7 7 9 9 44 44 9 9 24 24 44 44 7 7 9 9 24 24 2 2 2 11 11 11 45 45 45 11 11 13 13 45 45 2 11 13 3 3 3 13 13 13 36 36 36 3 3 13 13 46 46 15 15 43 43 46 46 18 18 19 19 18 18 25 25 19 19 25 25 21 21 22 22 18 18 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 38 38 38 38 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 41 41 41 41 41 41 45 45 45 20 20 20 20 20 20 32 32 32 32 32 32 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 29 29 29 29 29 29 45 45 45 14 14 14 14 14 14 14 14 14 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 32 32 32 32 38 38 38 38 23 23 23 23 41 41 41 41 15 21 46 15 21 46 15 21 46 19 34 19 34 19 34 39 44 39 44 39 44 10 10 10 16 21 16 21 16 21 19 33 19 33 19 33 36 37 36 37 36 37 16 25 16 25 16 25 27 28 27 28 27 28 39 42 39 42 39 42 3 36 46 3 36 46 3 36 46 30 31 30 31 30 31 1 1 1 15 21 43 15 21 43 15 21 43 5 37 5 37 5 37 16 22 16 22 16 22 16 24 16 24 33 34 33 34 39 40 39 40 24 25 24 25 42 44 42 44 -164.5789 -34.5345 84.5995 -45.9141 84.1303 -156.7357 92.1363 -137.8192 -18.6852 -20.5392 -130.1597 97.2678 -12.3527 -153.8802 96.4993 -16.6644 89.0448 -131.1332 -25.424 102.2612 -152.0295 -43.082 -165.2087 67.3992 139.3296 23.4179 -81.6119 162.4764 41.103 -74.8087 -177.1551 -72.0582 68.8105 173.9074 -58.6802 46.4166 -155.0624 99.0041 -6.4293 -112.3627 82.7468 -23.1866 -23.735 -136.6668 -138.7 108.3682 91.064 -21.8678 138.6925 26.468 15.6366 -96.5879 -85.8548 161.9207 152.6379 44.9991 -79.3521 173.0091 47.6994 -59.9394 118.8976 -0.9539 -111.4238 -4.9375 -124.7889 124.7412 -140.441 99.7075 -10.7623 -130.4668 -9.9546 94.1767 -145.311 2.8917 123.404 53.2933 173.4404 -53.5473 19.5323 -133.7927 137.2856 -98.157 108.518 19.5963 162.8281 9.5031 -79.4186 145.0509 -114.5291 -104.9202 -4.5002 0.4598 100.8798 80.9981 -165.3675 -40.8636 72.7708 -137.5005 -23.8661 -125.4485 -12.6908 -11.9858 100.772 55.1147 163.1965 -56.9511 51.1307 -60.1852 52.16 51.3203 163.6655 -27.2669 88.0359 -140.546 -25.2433 43.1185 -64.6776 -72.6853 179.5186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00057 0.00095 0.00100 0.00112 0.00122 0.00147 0.00159 0.00173 0.00188 0.00203 0.00232 0.00259 0.00271 0.00312 0.00340 0.00346 0.00373 0.00394 0.00414 0.00451 0.00481 0.00496 0.00513 0.00524 0.00565 0.00583 0.00609 0.00623 0.00644 0.00679 0.00691 0.00729 0.00745 0.00812 0.00827 0.00862 0.00898 0.00916 0.00977 0.00988 0.00999 0.01028 0.01058 0.01077 0.01127 0.01146 0.01188 0.01213 0.01218 0.01275 0.01313 0.01320 0.01342 0.01367 0.01381 0.01398 0.01450 0.01478 0.01506 0.01554 0.01627 0.01656 0.01692 0.01710 0.01738 0.01788 0.01845 0.01928 0.01963 0.02068 0.02160 0.02296 0.02531 0.02622 0.02791 0.02846 0.02999 0.03210 0.03235 0.03602 0.03964 0.04179 0.04380 0.04472 0.04539 0.04753 0.04978 0.05202 0.05481 0.05687 0.05849 0.06095 0.06244 0.06383 0.07180 0.09806 0.12144 0.27500 0.28175 0.31912 0.33301 0.35576 0.37064 0.38043 0.40607 0.40822 0.41604 0.42443 0.42963 0.43597 0.43827 0.44082 0.45187 0.45309 0.45510 0.45799 0.46357 0.47004 0.47412 0.49762 0.50744 0.52430 0.52482 0.52601 0.52605 0.52639 0.52729 0.52740 0.52905 0.56197 0.59051 Angle between quadratic step and forces= 72.36 degrees. 1 2 3 0.00319357 0.00001211 0.00000000 0.00000805 0.00000398 0.00000398 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.27890 3.40143 1.85603 1.85115 1.85737 3.38664 1.82448 1.86978 1.82376 3.42857 3.33890 3.29473 1.86128 1.82431 3.37764 3.43110 3.34084 1.82358 3.38069 3.45746 1.85923 3.50717 3.34821 1.82409 3.44763 3.39300 1.86004 3.28097 1.87156 1.93331 1.92909 1.97674 2.92995 2.95336 1.84787 1.84998 1.85813 2.78911 1.82661 1.82582 1.85229 1.82386 1.87202 1.86266 1.84906 1.84678 1.87886 1.82504 3.22255 1.85354 1.85146 1.88986 1.86325 1.75356 1.90419 2.20472 1.82120 1.86084 2.06798 1.72810 2.14159 2.07253 1.53833 1.85189 1.76987 1.97088 2.04940 2.09025 1.70856 1.86341 1.85646 1.76129 2.14640 2.19732 1.58478 1.85197 2.04467 2.09223 1.66649 1.81056 1.92541 2.16601 2.02648 1.86080 1.56985 2.07783 1.68527 1.87077 1.86852 1.84025 1.93362 1.88017 1.81798 1.83607 1.87737 1.88889 1.85345 1.92070 1.82675 1.81302 2.14811 1.86071 1.74359 1.83719 1.83861 1.85157 1.71297 1.81486 1.78801 1.93451 1.84990 1.83009 1.78873 1.82301 2.84186 2.89766 2.97813 3.03695 2.89091 3.14459 3.08624 3.01916 3.03850 3.03548 3.04369 3.10525 3.12124 3.03357 2.96206 3.13413 3.05802 3.04449 3.08858 2.98043 3.30591 3.22211 3.21873 3.17913 3.12389 3.20061 3.12714 3.18871 3.13562 3.07701 3.16854 3.21724 3.17435 3.21591 3.29127 3.23563 2.98767 3.03473 3.34106 -2.87244 -0.60274 1.47654 -0.80135 1.46835 -2.73555 1.60808 -2.40540 -0.32612 -0.35848 -2.27172 1.69764 -0.21560 -2.68572 1.68423 -0.29085 1.55413 -2.28871 -0.44373 1.78480 -2.65342 -0.75192 -2.88344 1.17634 2.43176 0.40872 -1.42440 2.83575 0.71738 -1.30566 -3.09194 -1.25765 1.20097 3.03526 -1.02416 0.81012 -2.70635 1.72795 -0.11221 -1.96110 1.44420 -0.40468 -0.41425 -2.38529 -2.42077 1.89138 1.58937 -0.38167 2.42064 0.46195 0.27291 -1.68578 -1.49845 2.82605 2.66403 0.78538 -1.38496 3.01958 0.83251 -1.04614 2.07515 -0.01665 -1.94471 -0.08617 -2.17798 2.17714 -2.45116 1.74022 -0.18784 -2.27708 -0.17374 1.64369 -2.53616 0.05047 2.15381 0.93014 3.02711 -0.93458 0.34090 -2.33512 2.39609 -1.71316 1.89400 0.34202 2.84189 0.16586 -1.38612 2.53162 -1.99891 -1.83120 -0.07854 0.00803 1.76068 1.41368 -2.88621 -0.71320 1.27009 -2.39984 -0.41654 -2.18949 -0.22150 -0.20919 1.75880 0.96193 2.84832 -0.99398 0.89240 -1.05043 0.91036 0.89571 2.85650 -0.47590 1.53652 -2.45299 -0.44058 0.75256 -1.12884 -1.26860 3.13319 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00001 -0.00003 -0.00005 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 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1.58810 -0.38274 2.41661 0.45465 0.27014 -1.69181 -1.49850 2.82273 2.66224 0.78513 -1.38401 3.02206 0.83270 -1.04441 2.07738 -0.01849 -1.94455 -0.07765 -2.17352 2.18361 -2.45048 1.73683 -0.18922 -2.28435 -0.18047 1.64542 -2.53388 0.05184 2.15571 0.93242 3.03239 -0.93136 0.34385 -2.34144 2.39647 -1.70889 1.88900 0.34373 2.84651 0.16122 -1.38405 2.53244 -1.99689 -1.82931 -0.07547 0.00834 1.76218 1.40615 -2.89082 -0.71393 1.27229 -2.39773 -0.41152 -2.18687 -0.21901 -0.20611 1.76175 0.96281 2.84879 -0.99307 0.89291 -1.05409 0.90638 0.89231 2.85278 -0.47594 1.53703 -2.45493 -0.44195 0.75235 -1.12938 -1.26820 3.13325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.012973 0.003194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269480e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1468.1193595049 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497851830 PCM SMD-Coulomb. 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1197,-.1616,-1.4165;3.0326,-1.0335,-1.8013;3.7043,2.6141,-1.361;1.7575,-.094,2.604;2.6156,.0939,2.1486;-3.8193,.9111,-.427;-3.4594,1.8279,-.4368;1.9783,-.426,3.4828;-4.7803,1.0004,-.4493;2.7106,-.3333,-2.4112;3.0503,-.5501,-3.288;3.0994,1.9752,-.9634;3.0333,1.2287,-1.6008;.4436,2.4251,-.4879;.0687,3.15,-1.0033;-1.7989,.5458,1.9145;-1.696,-2.36,1.3627;-2.1656,-2.7,.5198;-.7178,-2.1993,1.1189;-.4057,1.5744,2.039;-.1549,1.9267,1.1619;.3549,1.0158,2.2992;-2.5858,-.0525,1.8539;-3.0875,.2602,1.0682;-2.0896,-1.4139,1.5728;-2.6223,3.3834,-.3654;-1.903,3.2736,.2709;-3.198,4.0516,.0292;3.3141,-2.0555,-.3562;2.4185,-2.1783,.0229;3.7173,-2.9312,-.4008;.725,-1.7769,.6917;.5082,-1.152,-.0458;1.0571,-1.2089,1.4257;3.9974,.2723,1.1005;3.7515,.9521,.441;3.9119,-.5708,.6138;-2.892,-3.0957,-.7916;-2.7378,-2.3017,-1.3698;-2.4417,-3.8319,-1.2251;-2.474,-.8139,-2.1603;-1.5371,-.5921,-1.9727;.1218,.7692,-1.103;-2.9884,-.1875,-1.6099;.946,-.2446,-1.936;1.4117,2.4247,-.6653; 0.3425181 0.2206798 0.1958860 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 9.75D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67205230364 -1147.67205230 1 1.143705407766e+03 -5.629214816715e+03 1.869751749379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.37D+01 1.04D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.92D+00 1.29D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.78D-02 1.02D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.46D-05 4.42D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.35D-08 2.16D-05. 72 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 1.08D-10 6.70D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 7.24D-14 4.03D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 8.15D-17 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 768 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.629 0.112 167.181 0.066 0.254 160.849 156.524 -1.178 155.599 -0.319 -0.323 149.653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19616.100S Tue Nov 5 17:38:51 2024 -19.16909 -19.14115 -19.13656 -19.13549 -19.13528 -19.13330 -19.13325 -19.13295 -19.13158 -19.12899 -19.12444 -19.12437 -19.11863 -19.11547 -19.11493 -1.07439 -1.03708 -1.03300 -1.02804 -1.02539 -1.02305 -1.02141 -1.02093 -1.01729 -1.01461 -1.00799 -1.00578 -0.99929 -0.99653 -0.99525 -0.56988 -0.56437 -0.55524 -0.55260 -0.54557 -0.54484 -0.54246 -0.53975 -0.53902 -0.53632 -0.53486 -0.53374 -0.53097 -0.52673 -0.52535 -0.52463 -0.44793 -0.44494 -0.43880 -0.43454 -0.42212 -0.41541 -0.41214 -0.41009 -0.40536 -0.40435 -0.39733 -0.39212 -0.38417 -0.37903 -0.36931 -0.33932 -0.33810 -0.33625 -0.33559 -0.33437 -0.33282 -0.33091 -0.33056 -0.32799 -0.32736 -0.32545 -0.32032 -0.31730 -0.31552 -0.00553 0.01807 0.02932 0.03793 0.04880 0.05957 0.06563 0.07048 0.07697 0.08694 0.09435 0.10017 0.10374 0.11389 0.11636 0.11745 0.12044 0.12296 0.13063 0.13813 0.14119 0.14555 0.14715 0.15273 0.15459 0.15528 0.16007 0.16756 0.17456 0.17816 0.18021 0.18669 0.18888 0.19265 0.19505 0.19930 0.20523 0.20672 0.21092 0.21748 0.22540 0.22892 0.22986 0.23377 0.24036 0.24338 0.24568 0.24705 0.25246 0.25695 0.25798 0.26103 0.26405 0.26730 0.27013 0.27375 0.27838 0.27965 0.28128 0.28337 0.28910 0.29150 0.29578 0.29722 0.30083 0.30461 0.30797 0.30979 0.31592 0.31874 0.33203 0.33973 0.34833 0.35646 0.36060 0.36924 0.37289 0.39160 0.40617 0.40682 0.43164 0.44479 0.45577 0.45911 0.46492 0.47364 0.47615 0.48653 0.50173 0.51016 0.51162 0.51962 0.52788 0.53482 0.54031 0.54794 0.55028 0.55899 0.56434 0.56598 0.57233 0.57719 0.59100 0.59424 0.59973 0.60350 0.60872 0.61923 0.62990 0.63203 0.64274 0.65155 0.66583 0.67334 0.67786 0.68427 0.68712 0.69946 0.71409 0.72162 0.73188 0.74910 0.92952 0.93568 0.94616 0.94893 0.95676 0.96585 0.96918 0.98336 0.98975 0.99651 1.00548 1.01161 1.01866 1.02408 1.02739 1.03134 1.03536 1.04606 1.04910 1.05148 1.06073 1.06536 1.06770 1.07246 1.07676 1.08244 1.08594 1.08905 1.09347 1.10400 1.10974 1.11221 1.11393 1.11613 1.12207 1.12784 1.13657 1.13991 1.14668 1.15881 1.16303 1.16688 1.18446 1.18501 1.20084 1.21574 1.22357 1.24434 1.26424 1.26955 1.27601 1.28398 1.28819 1.29833 1.30351 1.30837 1.31645 1.32460 1.33276 1.34307 1.34528 1.35242 1.36111 1.37141 1.37695 1.38096 1.39008 1.39515 1.40372 1.40708 1.41639 1.42335 1.43151 1.43934 1.44970 1.46000 1.46398 1.48872 1.49265 1.50009 1.50835 1.51059 1.52989 1.54737 1.55679 1.56237 1.56685 1.57923 1.58463 1.58779 1.60069 1.60518 1.61116 1.61255 1.61971 1.63021 1.63413 1.63707 1.64362 1.65950 1.66830 1.68178 1.68925 1.70035 1.71058 1.72407 1.73665 1.73798 1.74333 1.75192 1.77068 1.78175 1.80071 1.81218 1.81783 1.83400 1.84520 1.85477 1.86702 1.88432 1.89649 1.99772 2.01309 2.03362 2.03905 2.04473 2.04881 2.06097 2.06824 2.12512 2.19463 2.20679 2.22914 2.23144 2.24376 2.25957 2.28984 2.29941 2.30456 2.31997 2.32874 2.34677 2.35439 2.36037 2.36667 2.38617 2.39599 2.41436 2.44229 2.46959 2.47905 2.48945 2.54066 2.55435 2.56614 2.57135 2.57981 2.60043 2.60763 2.62858 2.64920 2.65071 2.68078 2.69087 2.70272 2.70910 2.71803 2.72568 2.74492 2.74724 2.76344 2.77465 2.78817 2.79581 2.79995 2.81023 2.83250 2.84731 2.86665 2.88020 2.89528 2.91225 2.92395 2.95965 3.07163 3.08360 3.08480 3.09112 3.09223 3.09490 3.09829 3.10280 3.10661 3.11085 3.11505 3.11962 3.12036 3.12797 3.13281 3.13618 3.14051 3.14368 3.14851 3.15577 3.16025 3.16567 3.17004 3.17410 3.18479 3.20422 3.20886 3.21070 3.27570 3.28421 3.29954 3.30521 3.30826 3.31297 3.31541 3.31890 3.32532 3.33342 3.33873 3.35102 3.35607 3.36060 3.36653 3.40334 3.51149 3.67484 3.68161 3.68755 3.69552 3.70483 3.71442 3.72135 3.72656 3.73383 3.73482 3.73856 3.75547 3.76761 3.78304 3.87452 3.90485 3.90867 3.91506 3.91938 3.92055 3.93417 3.93870 3.94161 3.95032 3.95940 3.96602 3.97275 3.97613 3.99557 3.99948 4.97403 4.98593 4.99433 5.01349 5.02559 5.03490 5.03737 5.04078 5.04759 5.05983 5.06249 5.08294 5.13533 5.14919 5.24860 5.36646 5.38209 5.38608 5.41800 5.42554 5.43615 5.44455 5.46010 5.46799 5.47863 5.48401 5.50049 5.52691 5.56518 5.60555 5.65046 5.65119 5.65538 5.66323 5.66742 5.67794 5.69198 5.70571 5.72298 5.72909 5.73917 5.75872 5.76371 5.77241 5.79267 49.85897 49.86485 49.89381 49.90797 49.91359 49.91836 49.92424 49.92523 49.93053 49.94229 49.94818 49.95327 49.95938 49.97096 49.98678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.793628 0.390626 0.357083 -0.796181 0.412442 -0.765707 0.433996 0.348275 0.340939 -0.745740 0.376668 -0.734374 0.393300 -0.778743 0.344238 0.399779 -0.687051 0.509125 0.508241 -0.782469 0.381626 0.412825 -0.744626 0.402659 0.474775 -0.654044 0.340237 0.328566 -0.737753 0.378173 0.374994 -0.867164 0.445235 0.457918 -0.724610 0.380034 0.356732 -0.747669 0.418785 0.328897 -0.726496 0.372981 0.397931 0.373141 0.411254 0.434778 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.015556 -0.035464 0.009228 0.021554 0.016009 0.000274 0.805090 0.011982 0.057812 0.014759 0.015414 0.035990 0.012156 0.000014 0.019626 1.00000 2.11864893e+00 8.47793962e-01 -1.98633120e+00 1.68628581e+02 1.11795454e-01 1.67180936e+02 6.60933824e-02 2.54027018e-01 1.60848885e+02 -4.4992 0.0002 0.0003 0.0008 4.7084 8.1671 34.2383 37.1956 41.8499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1279 36.8934 41.8335 49.3662 53.6706 56.9547 59.3137 62.2054 65.2896 72.7152 74.3311 77.5076 86.5474 87.6071 98.0403 111.6777 115.1685 146.0847 162.4777 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1468.1193595049 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497851830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064867 0.000000 4.533982 3.734989 0.000000 4.341751 4.681296 5.181205 0.000000 4.359378 4.128678 4.455780 0.989445 0.000000 4.200653 7.253892 7.770228 6.426270 6.979143 0.000000 4.210494 7.224711 7.265736 6.336908 6.826189 0.984945 0.000000 5.246668 5.422358 5.973600 0.965090 1.567350 7.119450 7.072000 0.000000 5.127907 8.185717 8.684639 7.298077 7.891059 0.965385 1.558727 7.948238 0.000000 2.780602 0.982876 3.282903 5.110522 4.580707 6.937233 6.829237 5.940048 7.857551 0.000000 3.498815 1.563476 3.762154 6.049362 5.491835 7.583621 7.494031 6.856292 8.472282 0.964997 0.000000 3.694605 3.123902 0.965473 4.336879 3.668491 7.020588 6.581626 5.176056 7.956410 2.752517 3.432735 0.000000 3.233543 2.271011 1.557975 4.588788 3.939521 6.959626 6.623404 5.449207 7.901258 1.788983 2.451762 0.983864 0.000000 2.767311 4.515507 3.380876 4.198983 4.135551 4.524098 3.948739 5.123523 5.414761 4.055489 4.846375 2.735354 3.062132 0.000000 3.337654 5.188725 3.692179 5.136927 5.075502 4.523418 3.810084 6.046490 5.332982 4.592885 5.272571 3.250673 3.582886 0.965267 0.000000 3.908587 6.296406 6.729925 3.678623 4.443679 3.114182 3.151240 4.203708 3.831830 6.310325 7.195951 5.858267 6.014457 3.785737 4.334047 0.000000 3.981628 5.842075 7.830891 4.312946 5.022770 4.290866 4.887411 4.662127 4.907963 6.145553 6.887045 6.870257 6.635237 5.558659 6.250763 2.959474 0.000000 3.926284 5.931839 8.138409 5.150306 5.772218 4.083090 4.805394 5.578776 4.633424 6.162003 6.806412 7.195751 6.852766 5.838659 6.444789 3.551767 1.023065 0.000000 3.358851 4.894097 6.990961 3.572706 4.174900 4.656590 5.114258 4.000156 5.403788 5.262866 6.028193 6.027734 5.763517 5.031401 5.808387 3.055661 1.020832 1.644985 0.000000 3.902589 5.776781 5.434435 2.789701 3.366361 4.262987 3.939406 3.430784 5.065312 5.758048 6.695873 4.632627 5.019410 2.798194 3.458800 1.736214 4.195422 4.865814 3.896757 0.000000 3.329341 5.263428 4.661689 3.133679 3.465302 4.121063 3.672244 3.933512 4.984730 5.107438 6.017464 3.887210 4.276060 1.824405 2.496994 2.275032 4.559636 5.085421 4.164371 0.977852 0.000000 3.904893 5.308841 5.212471 1.814323 2.446057 4.986685 4.763909 2.472908 5.824489 5.436669 6.397998 4.370059 4.735926 3.124365 3.942523 2.237814 4.059471 4.829820 3.588967 0.978968 1.543704 0.000000 4.245792 6.774124 7.550579 4.407736 5.211736 2.766304 3.089793 4.860447 3.350956 6.805980 7.645357 6.661113 6.719379 4.560608 5.046419 0.990388 2.521357 2.994238 2.939049 2.726506 3.210132 3.160298 0.000000 4.078940 6.882117 7.587483 5.094873 5.806868 1.787373 2.204799 5.653656 2.390816 6.787971 7.570028 6.733991 6.747248 4.424493 4.754338 1.567907 2.981380 3.148630 3.415757 3.140265 3.374246 3.733172 0.983278 0.000000 3.922389 6.145449 7.642078 4.195901 4.974307 3.520847 4.052691 4.601342 4.142080 6.331058 7.126854 6.696614 6.580194 5.039922 5.667797 2.010364 1.046047 1.663950 1.644639 3.461619 3.882141 3.522369 1.475936 2.013208 0.000000 4.603354 7.317757 6.450492 6.331863 6.676588 2.747511 1.767896 7.105412 3.216025 6.814646 7.496180 5.922777 6.176997 3.214526 2.775475 3.732106 6.068889 6.164505 6.082552 3.737226 3.246985 4.644338 4.090550 3.467858 5.201414 0.000000 4.328861 6.870614 5.877064 5.493912 5.835565 3.120888 2.238971 6.250467 3.736895 6.441159 7.198713 5.313568 5.661467 2.608110 2.350929 3.186405 5.742083 5.984542 5.663558 2.873161 2.379892 3.782834 3.746312 3.334462 4.868441 0.966601 0.000000 5.554104 8.247991 7.186119 6.955018 7.345264 3.233639 2.286932 7.666228 3.470204 7.752037 8.439205 6.704802 7.032412 4.021688 3.542680 4.219342 6.718815 6.847701 6.812664 4.239380 3.880544 5.195405 4.533013 3.932688 5.786404 0.966183 1.529933 0.000000 3.861957 1.792132 4.792401 3.877234 3.373659 7.725935 7.808167 4.379214 8.652445 2.748277 3.306226 4.081803 3.523241 5.322794 6.168278 6.169675 5.305436 5.586565 4.295624 5.722775 5.495103 5.024020 6.610913 6.954946 5.773435 8.051239 7.483971 8.935968 0.000000 3.379858 2.239463 5.151287 3.382781 3.117717 6.975471 7.128238 3.903256 7.883500 3.068260 3.743284 4.322969 3.823818 5.035102 5.913152 5.365211 4.330953 4.640430 3.322375 5.111188 4.977045 4.432011 5.737109 6.111913 4.828054 7.516251 6.961337 8.387907 0.980187 0.000000 4.652397 2.455864 5.627883 4.573764 4.106629 8.459546 8.611389 4.937881 9.363116 3.435736 3.801373 4.977071 4.383176 6.278089 7.117297 6.919419 5.721844 5.958984 4.745007 6.576695 6.405884 5.845933 7.286897 7.658220 6.318046 8.948002 8.398710 9.836946 0.965147 1.559857 0.000000 2.723959 3.477469 5.689518 2.748564 3.032539 5.396952 5.637160 3.344514 6.270781 3.956615 4.769713 4.738716 4.429104 4.373406 5.251449 3.641397 2.578999 3.039316 1.562853 3.784811 3.835546 3.243472 3.909600 4.338952 2.971553 6.241053 5.708785 7.056878 2.806968 1.864563 3.388218 0.000000 1.735120 3.077127 5.111641 3.114689 3.287641 4.809221 4.977438 3.890947 5.723902 3.334120 4.163730 4.163690 3.802886 3.604868 4.429142 3.470993 2.881170 3.140923 1.989032 3.551766 3.372918 3.197209 3.793412 4.020470 3.071953 5.520195 5.049738 6.388956 2.964053 2.169673 3.686463 0.990633 0.000000 3.170679 3.787675 5.421099 1.766868 2.156054 5.630768 5.752393 2.386089 6.516964 4.268751 5.159984 4.474043 4.359610 4.152512 5.086894 3.387377 2.984680 3.664697 2.055511 3.203563 3.371962 2.491074 3.845895 4.411759 3.156828 6.151043 5.494353 6.908569 2.997618 2.181994 3.657750 0.985676 1.571525 0.000000 4.643304 3.325095 3.410127 2.722480 1.743496 7.990118 7.770971 3.199967 8.943135 3.788760 4.564307 2.822384 3.023422 4.448264 5.304872 5.859562 6.277929 6.866972 5.323743 4.686582 4.470206 3.906079 6.634118 7.084996 6.333924 7.459821 6.671659 8.197844 2.829807 3.108028 3.548987 3.882667 3.939255 3.308354 0.000000 4.228579 3.080110 2.451923 3.122326 2.223213 7.620527 7.316832 3.781002 8.578277 3.297077 4.080956 1.855915 2.182047 3.738352 4.525498 5.757045 6.441623 6.953923 5.510480 4.497103 4.090265 3.872213 6.570164 6.902497 6.402971 6.869363 6.114951 7.620559 3.142028 3.427978 3.973642 4.082886 3.896633 3.591552 0.978482 0.000000 4.320882 2.611442 3.753209 2.971443 2.116058 7.940399 7.822651 3.462776 8.896739 3.263433 3.995883 3.103166 2.985669 4.713584 5.588290 5.962492 5.933793 6.440383 4.933639 5.027420 4.803824 4.243806 6.635192 7.063159 6.135845 7.700032 6.979236 8.500497 1.871540 2.272311 2.576630 3.408362 3.515417 3.035795 0.977272 1.540984 0.000000 4.250823 6.353977 8.742811 6.492850 7.010759 4.128856 4.968901 7.008382 4.523332 6.453146 6.929793 7.851146 7.379936 6.457289 6.915132 4.666713 2.571516 1.550465 3.029990 6.000289 6.044128 6.082768 4.043878 3.841787 3.010403 6.498731 6.532532 7.200743 6.307632 5.450352 6.622825 4.125763 3.986845 4.906256 7.898564 7.876546 7.392060 0.000000 3.570397 5.923930 8.103480 6.393170 6.839354 3.518622 4.294766 7.021998 3.990301 5.885996 6.344253 7.247826 6.769250 5.765527 6.142638 4.447101 2.924996 2.014176 3.207046 5.664182 5.564176 5.833788 3.933697 3.553830 3.141233 5.774337 5.871295 6.521728 6.141124 5.342568 6.557728 4.064067 3.689358 4.838439 7.621809 7.481866 7.151892 0.994248 0.000000 4.479802 6.175066 8.907474 6.801936 7.236648 5.003136 5.804418 7.300740 5.424200 6.339860 6.722158 8.030903 7.464989 6.929497 7.422839 5.425364 3.069086 2.098101 3.336436 6.635345 6.639898 6.613807 4.876921 4.735189 3.714688 7.268651 7.281196 8.018405 6.085977 5.283323 6.278804 4.233819 4.156222 5.113531 7.982191 8.001163 7.374564 0.965768 1.565343 0.000000 2.775963 5.522695 7.110640 6.412603 6.730065 2.791020 3.304626 7.198480 3.396751 5.212888 5.644349 6.346239 5.900444 4.669020 4.849348 4.348396 3.925197 3.291766 3.969507 5.255043 4.891376 5.589078 4.087240 3.457340 3.800467 4.567390 4.789946 5.384282 6.188509 5.528532 6.775738 4.392581 3.671334 5.048121 7.327473 6.974433 6.966631 2.693449 1.705298 3.159800 0.000000 1.799961 4.594235 6.174681 5.661151 5.890720 3.139645 3.451228 6.492229 3.921088 4.278158 4.772400 5.395162 4.933799 3.902732 4.185919 4.058843 3.778317 3.324337 3.579495 4.697647 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1197,-.1616,-1.4165;3.0326,-1.0335,-1.8013;3.7043,2.6141,-1.361;1.7575,-.094,2.604;2.6156,.0939,2.1486;-3.8193,.9111,-.427;-3.4594,1.8279,-.4368;1.9783,-.426,3.4828;-4.7803,1.0004,-.4493;2.7106,-.3333,-2.4112;3.0503,-.5501,-3.288;3.0994,1.9752,-.9634;3.0333,1.2287,-1.6008;.4436,2.4251,-.4879;.0687,3.15,-1.0033;-1.7989,.5458,1.9145;-1.696,-2.36,1.3627;-2.1656,-2.7,.5198;-.7178,-2.1993,1.1189;-.4057,1.5744,2.039;-.1549,1.9267,1.1619;.3549,1.0158,2.2992;-2.5858,-.0525,1.8539;-3.0875,.2602,1.0682;-2.0896,-1.4139,1.5728;-2.6223,3.3834,-.3654;-1.903,3.2736,.2709;-3.198,4.0516,.0292;3.3141,-2.0555,-.3562;2.4185,-2.1783,.0229;3.7173,-2.9312,-.4008;.725,-1.7769,.6917;.5082,-1.152,-.0458;1.0571,-1.2089,1.4257;3.9974,.2723,1.1005;3.7515,.9521,.441;3.9119,-.5708,.6138;-2.892,-3.0957,-.7916;-2.7378,-2.3017,-1.3698;-2.4417,-3.8319,-1.2251;-2.474,-.8139,-2.1603;-1.5371,-.5921,-1.9727;.1218,.7692,-1.103;-2.9884,-.1875,-1.6099;.946,-.2446,-1.936;1.4117,2.4247,-.6653; 0.3425181 0.2206798 0.1958860 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 9.75D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67205230361 -1147.67205230 1 1.143705418840e+03 -5.629214819625e+03 1.869751741215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT232.200S Tue Nov 5 17:39:21 2024 -19.16909 -19.14115 -19.13656 -19.13549 -19.13529 -19.13330 -19.13325 -19.13295 -19.13158 -19.12899 -19.12444 -19.12437 -19.11863 -19.11547 -19.11493 -1.07440 -1.03708 -1.03300 -1.02804 -1.02539 -1.02305 -1.02141 -1.02093 -1.01729 -1.01461 -1.00799 -1.00578 -0.99929 -0.99653 -0.99525 -0.56988 -0.56437 -0.55524 -0.55260 -0.54557 -0.54484 -0.54246 -0.53975 -0.53902 -0.53632 -0.53486 -0.53374 -0.53097 -0.52673 -0.52535 -0.52463 -0.44793 -0.44494 -0.43880 -0.43454 -0.42212 -0.41541 -0.41214 -0.41009 -0.40537 -0.40435 -0.39733 -0.39212 -0.38417 -0.37903 -0.36931 -0.33932 -0.33810 -0.33625 -0.33559 -0.33437 -0.33282 -0.33091 -0.33056 -0.32799 -0.32736 -0.32545 -0.32032 -0.31730 -0.31552 -0.00553 0.01807 0.02932 0.03793 0.04880 0.05957 0.06563 0.07048 0.07697 0.08694 0.09435 0.10017 0.10374 0.11389 0.11636 0.11745 0.12044 0.12296 0.13063 0.13813 0.14119 0.14555 0.14715 0.15273 0.15459 0.15528 0.16007 0.16756 0.17456 0.17816 0.18021 0.18669 0.18888 0.19265 0.19505 0.19930 0.20523 0.20672 0.21092 0.21748 0.22540 0.22892 0.22986 0.23377 0.24036 0.24338 0.24568 0.24705 0.25246 0.25695 0.25798 0.26103 0.26405 0.26730 0.27013 0.27375 0.27838 0.27965 0.28128 0.28337 0.28910 0.29150 0.29578 0.29722 0.30083 0.30461 0.30797 0.30979 0.31592 0.31874 0.33203 0.33973 0.34833 0.35646 0.36060 0.36924 0.37289 0.39160 0.40617 0.40682 0.43164 0.44479 0.45577 0.45911 0.46492 0.47364 0.47615 0.48653 0.50173 0.51016 0.51162 0.51962 0.52788 0.53482 0.54031 0.54794 0.55028 0.55899 0.56434 0.56598 0.57233 0.57719 0.59100 0.59424 0.59973 0.60350 0.60872 0.61923 0.62990 0.63203 0.64274 0.65155 0.66583 0.67334 0.67786 0.68427 0.68712 0.69946 0.71409 0.72162 0.73188 0.74910 0.92952 0.93568 0.94616 0.94893 0.95676 0.96585 0.96918 0.98336 0.98975 0.99651 1.00548 1.01161 1.01866 1.02408 1.02739 1.03134 1.03536 1.04606 1.04910 1.05148 1.06073 1.06536 1.06770 1.07246 1.07676 1.08244 1.08594 1.08905 1.09347 1.10400 1.10974 1.11221 1.11393 1.11613 1.12207 1.12784 1.13657 1.13991 1.14668 1.15881 1.16303 1.16688 1.18446 1.18501 1.20084 1.21574 1.22357 1.24434 1.26424 1.26955 1.27601 1.28398 1.28819 1.29833 1.30351 1.30837 1.31645 1.32460 1.33276 1.34307 1.34528 1.35242 1.36111 1.37141 1.37695 1.38096 1.39008 1.39515 1.40372 1.40708 1.41639 1.42335 1.43151 1.43934 1.44970 1.46000 1.46398 1.48872 1.49265 1.50009 1.50835 1.51059 1.52989 1.54737 1.55679 1.56237 1.56685 1.57923 1.58463 1.58779 1.60069 1.60518 1.61116 1.61255 1.61971 1.63021 1.63413 1.63707 1.64362 1.65950 1.66830 1.68178 1.68925 1.70035 1.71058 1.72407 1.73665 1.73798 1.74333 1.75192 1.77068 1.78175 1.80071 1.81218 1.81783 1.83400 1.84520 1.85477 1.86702 1.88432 1.89649 1.99772 2.01309 2.03362 2.03905 2.04473 2.04881 2.06097 2.06824 2.12512 2.19463 2.20679 2.22914 2.23144 2.24376 2.25957 2.28984 2.29941 2.30456 2.31997 2.32874 2.34677 2.35439 2.36037 2.36667 2.38617 2.39599 2.41436 2.44229 2.46959 2.47905 2.48945 2.54066 2.55435 2.56614 2.57135 2.57981 2.60043 2.60763 2.62858 2.64920 2.65071 2.68078 2.69087 2.70272 2.70910 2.71803 2.72568 2.74492 2.74724 2.76344 2.77465 2.78817 2.79581 2.79995 2.81023 2.83250 2.84731 2.86665 2.88020 2.89528 2.91225 2.92395 2.95965 3.07163 3.08360 3.08480 3.09112 3.09223 3.09490 3.09829 3.10280 3.10661 3.11085 3.11505 3.11962 3.12036 3.12797 3.13281 3.13618 3.14051 3.14368 3.14851 3.15577 3.16025 3.16567 3.17004 3.17410 3.18479 3.20422 3.20886 3.21070 3.27570 3.28421 3.29954 3.30521 3.30826 3.31297 3.31541 3.31890 3.32532 3.33342 3.33873 3.35102 3.35607 3.36060 3.36653 3.40334 3.51149 3.67484 3.68161 3.68755 3.69552 3.70483 3.71442 3.72135 3.72656 3.73383 3.73482 3.73856 3.75547 3.76761 3.78304 3.87452 3.90485 3.90867 3.91506 3.91938 3.92055 3.93417 3.93870 3.94161 3.95032 3.95940 3.96602 3.97275 3.97613 3.99557 3.99948 4.97403 4.98593 4.99433 5.01349 5.02559 5.03490 5.03737 5.04078 5.04759 5.05983 5.06249 5.08294 5.13533 5.14919 5.24860 5.36646 5.38209 5.38608 5.41800 5.42554 5.43615 5.44455 5.46010 5.46799 5.47863 5.48401 5.50049 5.52691 5.56518 5.60555 5.65046 5.65119 5.65538 5.66323 5.66742 5.67794 5.69198 5.70571 5.72298 5.72909 5.73917 5.75872 5.76371 5.77241 5.79267 49.85897 49.86485 49.89381 49.90797 49.91359 49.91836 49.92424 49.92523 49.93053 49.94229 49.94818 49.95327 49.95938 49.97096 49.98678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.793629 0.390626 0.357083 -0.796181 0.412442 -0.765707 0.433996 0.348275 0.340939 -0.745740 0.376668 -0.734374 0.393300 -0.778743 0.344238 0.399779 -0.687052 0.509125 0.508241 -0.782470 0.381627 0.412825 -0.744626 0.402659 0.474776 -0.654044 0.340237 0.328567 -0.737753 0.378173 0.374994 -0.867164 0.445235 0.457918 -0.724609 0.380034 0.356731 -0.747669 0.418785 0.328897 -0.726495 0.372981 0.397931 0.373141 0.411254 0.434778 1.00000 5.3851 2.1549 -5.0488 7.6898 -63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095 7.6803 16.3823 -24.0626 -24.9110 -19.0222 -4.0095 -43.0237 43.0087 -12.0743 12.5347 68.3085 -80.9998 111.6298 -20.3795 -44.6038 -25.3691 -3303.1813 -1346.3561 -1234.3988 -491.4680 -334.6180 -250.1342 85.4662 -89.7597 -59.6663 -569.6382 -837.6996 -572.1094 -39.6315 -82.9390 -27.3139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF101 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6720523 RMSD=1.618e-09 Dipole=-1.1328586,1.8516902,2.1073253 Quadrupole=-18.6274509,14.879306,3.7481449,-19.7574029,5.0368038,-9.7713977 PG=C01 [X(H31O15)] 0 -1.3069134713 0.1637405363 0.545029658 0 -1.7068277928 3.2018900755 0.6009451726 0 0.4051068637 2.9647618412 3.6723696563 0 2.469832659 1.7294719766 -0.9162961756 0 2.2498739885 2.5167349095 -0.358769494 0 -0.398751556 -3.9194361386 0.1598112222 0 0.0472940524 -3.7935632032 1.0289008528 0 3.1232804991 2.02311382 -1.5629645067 0 -0.4884008926 -4.873210041 0.0404555201 0 -1.9677632531 2.7200731981 1.4169174028 0 -2.8027414688 3.1036522361 1.7117019702 0 0.3995006739 2.5330165147 2.8088293901 0 -0.5089743134 2.6515833352 2.4502152523 0 0.7188423886 -0.1532221202 2.4034855176 0 0.5466063457 -0.6924219875 3.1853674785 0 1.7405331326 -1.8745593422 -0.8097608088 0 -0.0467359368 -1.0665805208 -3.0259117682 0 -0.9999949702 -1.4380093901 -3.0265109079 0 -0.0778751381 -0.1565437349 -2.5644340265 0 2.4743534877 -0.7739129718 0.3147500234 0 1.885685325 -0.6150161796 1.0792210778 0 2.5399341229 0.0994397667 -0.1226660314 0 1.3267665262 -2.4920535643 -1.4642585935 0 0.7149351373 -3.0535819096 -0.9377765421 0 0.5208231929 -1.6790328959 -2.3958378902 0 0.9080728638 -3.3603688708 2.5110812987 0 1.5041489885 -2.6369762644 2.2750439188 0 1.4926872552 -4.0819917753 2.777530558 0 -0.8565318697 3.7213242939 -0.8886598367 0 -0.6790356099 2.8820416839 -1.3628610869 0 -1.2447954504 4.3256566035 -1.5332859067 0 -0.1000930001 1.1406700059 -1.6930823886 0 -0.4958935594 0.7794331213 -0.8598938183 0 0.8437727533 1.3233751676 -1.4756138955 0 1.5611352552 3.8152358316 0.5789480047 0 1.255818358 3.4123426898 1.4167347148 0 0.7402437909 3.9382529214 0.063134305 0 -2.4224590785 -2.044145284 -2.9118897565 0 -2.5584538852 -2.0870152535 -1.927919831 0 -3.0865932809 -1.4275125322 -3.2456539075 0 -2.5567717017 -2.1920094441 -0.2258581403 0 -2.1833622477 -1.3375926567 0.0784490873 0 -0.6093517478 -0.0613141612 1.1987986268 0 -1.8460747751 -2.8442951827 -0.0545628779 0 -1.7094430694 0.9862235746 0.8929925382 0 0.6726464399 0.7861911648 2.6936605881 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3069,.1637,.545;-1.7068,3.2019,.6009;.4051,2.9648,3.6724;2.4698,1.7295,-.9163;2.2499,2.5167,-.3588;-.3988,-3.9194,.1598;.0473,-3.7936,1.0289;3.1233,2.0231,-1.563;-.4884,-4.8732,.0405;-1.9678,2.7201,1.4169;-2.8027,3.1037,1.7117;.3995,2.533,2.8088;-.509,2.6516,2.4502;.7188,-.1532,2.4035;.5466,-.6924,3.1854;1.7405,-1.8746,-.8098;-.0467,-1.0666,-3.0259;-1,-1.438,-3.0265;-.0779,-.1565,-2.5644;2.4744,-.7739,.3147;1.8857,-.615,1.0792;2.5399,.0994,-.1227;1.3268,-2.4921,-1.4643;.7149,-3.0536,-.9378;.5208,-1.679,-2.3958;.9081,-3.3604,2.5111;1.5041,-2.637,2.275;1.4927,-4.082,2.7775;-.8565,3.7213,-.8887;-.679,2.882,-1.3629;-1.2448,4.3257,-1.5333;-.1001,1.1407,-1.6931;-.4959,.7794,-.8599;.8438,1.3234,-1.4756;1.5611,3.8152,.5789;1.2558,3.4123,1.4167;.7402,3.9383,.0631;-2.4225,-2.0441,-2.9119;-2.5585,-2.087,-1.9279;-3.0866,-1.4275,-3.2457;-2.5568,-2.192,-.2259;-2.1834,-1.3376,.0784;-.6094,-.0613,1.1988;-1.8461,-2.8443,-.0546;-1.7094,.9862,.893;.6726,.7862,2.6937; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1468.1193595049 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497851830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064867 0.000000 4.533982 3.734989 0.000000 4.341751 4.681296 5.181205 0.000000 4.359378 4.128678 4.455780 0.989445 0.000000 4.200653 7.253892 7.770228 6.426270 6.979143 0.000000 4.210494 7.224711 7.265736 6.336908 6.826189 0.984945 0.000000 5.246668 5.422358 5.973600 0.965090 1.567350 7.119450 7.072000 0.000000 5.127907 8.185717 8.684639 7.298077 7.891059 0.965385 1.558727 7.948238 0.000000 2.780602 0.982876 3.282903 5.110522 4.580707 6.937233 6.829237 5.940048 7.857551 0.000000 3.498815 1.563476 3.762154 6.049362 5.491835 7.583621 7.494031 6.856292 8.472282 0.964997 0.000000 3.694605 3.123902 0.965473 4.336879 3.668491 7.020588 6.581626 5.176056 7.956410 2.752517 3.432735 0.000000 3.233543 2.271011 1.557975 4.588788 3.939521 6.959626 6.623404 5.449207 7.901258 1.788983 2.451762 0.983864 0.000000 2.767311 4.515507 3.380876 4.198983 4.135551 4.524098 3.948739 5.123523 5.414761 4.055489 4.846375 2.735354 3.062132 0.000000 3.337654 5.188725 3.692179 5.136927 5.075502 4.523418 3.810084 6.046490 5.332982 4.592885 5.272571 3.250673 3.582886 0.965267 0.000000 3.908587 6.296406 6.729925 3.678623 4.443679 3.114182 3.151240 4.203708 3.831830 6.310325 7.195951 5.858267 6.014457 3.785737 4.334047 0.000000 3.981628 5.842075 7.830891 4.312946 5.022770 4.290866 4.887411 4.662127 4.907963 6.145553 6.887045 6.870257 6.635237 5.558659 6.250763 2.959474 0.000000 3.926284 5.931839 8.138409 5.150306 5.772218 4.083090 4.805394 5.578776 4.633424 6.162003 6.806412 7.195751 6.852766 5.838659 6.444789 3.551767 1.023065 0.000000 3.358851 4.894097 6.990961 3.572706 4.174900 4.656590 5.114258 4.000156 5.403788 5.262866 6.028193 6.027734 5.763517 5.031401 5.808387 3.055661 1.020832 1.644985 0.000000 3.902589 5.776781 5.434435 2.789701 3.366361 4.262987 3.939406 3.430784 5.065312 5.758048 6.695873 4.632627 5.019410 2.798194 3.458800 1.736214 4.195422 4.865814 3.896757 0.000000 3.329341 5.263428 4.661689 3.133679 3.465302 4.121063 3.672244 3.933512 4.984730 5.107438 6.017464 3.887210 4.276060 1.824405 2.496994 2.275032 4.559636 5.085421 4.164371 0.977852 0.000000 3.904893 5.308841 5.212471 1.814323 2.446057 4.986685 4.763909 2.472908 5.824489 5.436669 6.397998 4.370059 4.735926 3.124365 3.942523 2.237814 4.059471 4.829820 3.588967 0.978968 1.543704 0.000000 4.245792 6.774124 7.550579 4.407736 5.211736 2.766304 3.089793 4.860447 3.350956 6.805980 7.645357 6.661113 6.719379 4.560608 5.046419 0.990388 2.521357 2.994238 2.939049 2.726506 3.210132 3.160298 0.000000 4.078940 6.882117 7.587483 5.094873 5.806868 1.787373 2.204799 5.653656 2.390816 6.787971 7.570028 6.733991 6.747248 4.424493 4.754338 1.567907 2.981380 3.148630 3.415757 3.140265 3.374246 3.733172 0.983278 0.000000 3.922389 6.145449 7.642078 4.195901 4.974307 3.520847 4.052691 4.601342 4.142080 6.331058 7.126854 6.696614 6.580194 5.039922 5.667797 2.010364 1.046047 1.663950 1.644639 3.461619 3.882141 3.522369 1.475936 2.013208 0.000000 4.603354 7.317757 6.450492 6.331863 6.676588 2.747511 1.767896 7.105412 3.216025 6.814646 7.496180 5.922777 6.176997 3.214526 2.775475 3.732106 6.068889 6.164505 6.082552 3.737226 3.246985 4.644338 4.090550 3.467858 5.201414 0.000000 4.328861 6.870614 5.877064 5.493912 5.835565 3.120888 2.238971 6.250467 3.736895 6.441159 7.198713 5.313568 5.661467 2.608110 2.350929 3.186405 5.742083 5.984542 5.663558 2.873161 2.379892 3.782834 3.746312 3.334462 4.868441 0.966601 0.000000 5.554104 8.247991 7.186119 6.955018 7.345264 3.233639 2.286932 7.666228 3.470204 7.752037 8.439205 6.704802 7.032412 4.021688 3.542680 4.219342 6.718815 6.847701 6.812664 4.239380 3.880544 5.195405 4.533013 3.932688 5.786404 0.966183 1.529933 0.000000 3.861957 1.792132 4.792401 3.877234 3.373659 7.725935 7.808167 4.379214 8.652445 2.748277 3.306226 4.081803 3.523241 5.322794 6.168278 6.169675 5.305436 5.586565 4.295624 5.722775 5.495103 5.024020 6.610913 6.954946 5.773435 8.051239 7.483971 8.935968 0.000000 3.379858 2.239463 5.151287 3.382781 3.117717 6.975471 7.128238 3.903256 7.883500 3.068260 3.743284 4.322969 3.823818 5.035102 5.913152 5.365211 4.330953 4.640430 3.322375 5.111188 4.977045 4.432011 5.737109 6.111913 4.828054 7.516251 6.961337 8.387907 0.980187 0.000000 4.652397 2.455864 5.627883 4.573764 4.106629 8.459546 8.611389 4.937881 9.363116 3.435736 3.801373 4.977071 4.383176 6.278089 7.117297 6.919419 5.721844 5.958984 4.745007 6.576695 6.405884 5.845933 7.286897 7.658220 6.318046 8.948002 8.398710 9.836946 0.965147 1.559857 0.000000 2.723959 3.477469 5.689518 2.748564 3.032539 5.396952 5.637160 3.344514 6.270781 3.956615 4.769713 4.738716 4.429104 4.373406 5.251449 3.641397 2.578999 3.039316 1.562853 3.784811 3.835546 3.243472 3.909600 4.338952 2.971553 6.241053 5.708785 7.056878 2.806968 1.864563 3.388218 0.000000 1.735120 3.077127 5.111641 3.114689 3.287641 4.809221 4.977438 3.890947 5.723902 3.334120 4.163730 4.163690 3.802886 3.604868 4.429142 3.470993 2.881170 3.140923 1.989032 3.551766 3.372918 3.197209 3.793412 4.020470 3.071953 5.520195 5.049738 6.388956 2.964053 2.169673 3.686463 0.990633 0.000000 3.170679 3.787675 5.421099 1.766868 2.156054 5.630768 5.752393 2.386089 6.516964 4.268751 5.159984 4.474043 4.359610 4.152512 5.086894 3.387377 2.984680 3.664697 2.055511 3.203563 3.371962 2.491074 3.845895 4.411759 3.156828 6.151043 5.494353 6.908569 2.997618 2.181994 3.657750 0.985676 1.571525 0.000000 4.643304 3.325095 3.410127 2.722480 1.743496 7.990118 7.770971 3.199967 8.943135 3.788760 4.564307 2.822384 3.023422 4.448264 5.304872 5.859562 6.277929 6.866972 5.323743 4.686582 4.470206 3.906079 6.634118 7.084996 6.333924 7.459821 6.671659 8.197844 2.829807 3.108028 3.548987 3.882667 3.939255 3.308354 0.000000 4.228579 3.080110 2.451923 3.122326 2.223213 7.620527 7.316832 3.781002 8.578277 3.297077 4.080956 1.855915 2.182047 3.738352 4.525498 5.757045 6.441623 6.953923 5.510480 4.497103 4.090265 3.872213 6.570164 6.902497 6.402971 6.869363 6.114951 7.620559 3.142028 3.427978 3.973642 4.082886 3.896633 3.591552 0.978482 0.000000 4.320882 2.611442 3.753209 2.971443 2.116058 7.940399 7.822651 3.462776 8.896739 3.263433 3.995883 3.103166 2.985669 4.713584 5.588290 5.962492 5.933793 6.440383 4.933639 5.027420 4.803824 4.243806 6.635192 7.063159 6.135845 7.700032 6.979236 8.500497 1.871540 2.272311 2.576630 3.408362 3.515417 3.035795 0.977272 1.540984 0.000000 4.250823 6.353977 8.742811 6.492850 7.010759 4.128856 4.968901 7.008382 4.523332 6.453146 6.929793 7.851146 7.379936 6.457289 6.915132 4.666713 2.571516 1.550465 3.029990 6.000289 6.044128 6.082768 4.043878 3.841787 3.010403 6.498731 6.532532 7.200743 6.307632 5.450352 6.622825 4.125763 3.986845 4.906256 7.898564 7.876546 7.392060 0.000000 3.570397 5.923930 8.103480 6.393170 6.839354 3.518622 4.294766 7.021998 3.990301 5.885996 6.344253 7.247826 6.769250 5.765527 6.142638 4.447101 2.924996 2.014176 3.207046 5.664182 5.564176 5.833788 3.933697 3.553830 3.141233 5.774337 5.871295 6.521728 6.141124 5.342568 6.557728 4.064067 3.689358 4.838439 7.621809 7.481866 7.151892 0.994248 0.000000 4.479802 6.175066 8.907474 6.801936 7.236648 5.003136 5.804418 7.300740 5.424200 6.339860 6.722158 8.030903 7.464989 6.929497 7.422839 5.425364 3.069086 2.098101 3.336436 6.635345 6.639898 6.613807 4.876921 4.735189 3.714688 7.268651 7.281196 8.018405 6.085977 5.283323 6.278804 4.233819 4.156222 5.113531 7.982191 8.001163 7.374564 0.965768 1.565343 0.000000 2.775963 5.522695 7.110640 6.412603 6.730065 2.791020 3.304626 7.198480 3.396751 5.212888 5.644349 6.346239 5.900444 4.669020 4.849348 4.348396 3.925197 3.291766 3.969507 5.255043 4.891376 5.589078 4.087240 3.457340 3.800467 4.567390 4.789946 5.384282 6.188509 5.528532 6.775738 4.392581 3.671334 5.048121 7.327473 6.974433 6.966631 2.693449 1.705298 3.159800 0.000000 1.799961 4.594235 6.174681 5.661151 5.890720 3.139645 3.451228 6.492229 3.921088 4.278158 4.772400 5.395162 4.933799 3.902732 4.185919 4.058843 3.778317 3.324337 3.579495 4.697647 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4.013835 4.614357 4.425558 5.130396 5.094208 5.519247 6.045720 1.829607 2.519740 3.242012 2.576721 3.078392 3.628029 4.794349 4.726141 4.662910 3.990204 4.575653 3.940000 4.458156 5.183977 5.054637 4.784776 5.325642 5.036350 6.284260 3.373799 3.121657 4.153858 3.049860 2.141979 3.498983 4.335737 3.866928 3.924807 4.916163 4.257131 4.985084 3.474328 2.507629 1.549533 3.948342 0.000000 2.987092 3.984590 2.403252 4.141430 3.847045 5.450799 4.912906 5.065021 6.357385 3.513081 4.291059 1.771799 2.221527 0.984293 1.563317 4.527023 6.055062 6.361223 5.394404 3.367386 2.457898 3.448200 5.335078 5.285166 5.657153 4.157249 3.547494 4.937480 4.877132 4.761828 5.837078 4.468366 3.740759 4.207220 3.799544 2.977801 4.106060 7.000905 6.328849 7.369384 5.274695 4.416625 2.143921 5.203568 2.992786 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1197,-.1616,-1.4165;3.0326,-1.0335,-1.8013;3.7043,2.6141,-1.361;1.7575,-.094,2.604;2.6156,.0939,2.1486;-3.8193,.9111,-.427;-3.4594,1.8279,-.4368;1.9783,-.426,3.4828;-4.7803,1.0004,-.4493;2.7106,-.3333,-2.4112;3.0503,-.5501,-3.288;3.0994,1.9752,-.9634;3.0333,1.2287,-1.6008;.4436,2.4251,-.4879;.0687,3.15,-1.0033;-1.7989,.5458,1.9145;-1.696,-2.36,1.3627;-2.1656,-2.7,.5198;-.7178,-2.1993,1.1189;-.4057,1.5744,2.039;-.1549,1.9267,1.1619;.3549,1.0158,2.2992;-2.5858,-.0525,1.8539;-3.0875,.2602,1.0682;-2.0896,-1.4139,1.5728;-2.6223,3.3834,-.3654;-1.903,3.2736,.2709;-3.198,4.0516,.0292;3.3141,-2.0555,-.3562;2.4185,-2.1783,.0229;3.7173,-2.9312,-.4008;.725,-1.7769,.6917;.5082,-1.152,-.0458;1.0571,-1.2089,1.4257;3.9974,.2723,1.1005;3.7515,.9521,.441;3.9119,-.5708,.6138;-2.892,-3.0957,-.7916;-2.7378,-2.3017,-1.3698;-2.4417,-3.8319,-1.2251;-2.474,-.8139,-2.1603;-1.5371,-.5921,-1.9727;.1218,.7692,-1.103;-2.9884,-.1875,-1.6099;.946,-.2446,-1.936;1.4117,2.4247,-.6653; 0.3425181 0.2206798 0.1958860 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 9.75D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67205230361 -1147.67205230 1 1.143705418840e+03 -5.629214819625e+03 1.869751741215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16448S Tue Nov 5 18:18:50 2024 -19.16909 -19.14115 -19.13656 -19.13549 -19.13529 -19.13330 -19.13325 -19.13295 -19.13158 -19.12899 -19.12444 -19.12437 -19.11863 -19.11547 -19.11493 -1.07440 -1.03708 -1.03300 -1.02804 -1.02539 -1.02305 -1.02141 -1.02093 -1.01729 -1.01461 -1.00799 -1.00578 -0.99929 -0.99653 -0.99525 -0.56988 -0.56437 -0.55524 -0.55260 -0.54557 -0.54484 -0.54246 -0.53975 -0.53902 -0.53632 -0.53486 -0.53374 -0.53097 -0.52673 -0.52535 -0.52463 -0.44793 -0.44494 -0.43880 -0.43454 -0.42212 -0.41541 -0.41214 -0.41009 -0.40537 -0.40435 -0.39733 -0.39212 -0.38417 -0.37903 -0.36931 -0.33932 -0.33810 -0.33625 -0.33559 -0.33437 -0.33282 -0.33091 -0.33056 -0.32799 -0.32736 -0.32545 -0.32032 -0.31730 -0.31552 -0.00553 0.01807 0.02932 0.03793 0.04880 0.05957 0.06563 0.07048 0.07697 0.08694 0.09435 0.10017 0.10374 0.11389 0.11636 0.11745 0.12044 0.12296 0.13063 0.13813 0.14119 0.14555 0.14715 0.15273 0.15459 0.15528 0.16007 0.16756 0.17456 0.17816 0.18021 0.18669 0.18888 0.19265 0.19505 0.19930 0.20523 0.20672 0.21092 0.21748 0.22540 0.22892 0.22986 0.23377 0.24036 0.24338 0.24568 0.24705 0.25246 0.25695 0.25798 0.26103 0.26405 0.26730 0.27013 0.27375 0.27838 0.27965 0.28128 0.28337 0.28910 0.29150 0.29578 0.29722 0.30083 0.30461 0.30797 0.30979 0.31592 0.31874 0.33203 0.33973 0.34833 0.35646 0.36060 0.36924 0.37289 0.39160 0.40617 0.40682 0.43164 0.44479 0.45577 0.45911 0.46492 0.47364 0.47615 0.48653 0.50173 0.51016 0.51162 0.51962 0.52788 0.53482 0.54031 0.54794 0.55028 0.55899 0.56434 0.56598 0.57233 0.57719 0.59100 0.59424 0.59973 0.60350 0.60872 0.61923 0.62990 0.63203 0.64274 0.65155 0.66583 0.67334 0.67786 0.68427 0.68712 0.69946 0.71409 0.72162 0.73188 0.74910 0.92952 0.93568 0.94616 0.94893 0.95676 0.96585 0.96918 0.98336 0.98975 0.99651 1.00548 1.01161 1.01866 1.02408 1.02739 1.03134 1.03536 1.04606 1.04910 1.05148 1.06073 1.06536 1.06770 1.07246 1.07676 1.08244 1.08594 1.08905 1.09347 1.10400 1.10974 1.11221 1.11393 1.11613 1.12207 1.12784 1.13657 1.13991 1.14668 1.15881 1.16303 1.16688 1.18446 1.18501 1.20084 1.21574 1.22357 1.24434 1.26424 1.26955 1.27601 1.28398 1.28819 1.29833 1.30351 1.30837 1.31645 1.32460 1.33276 1.34307 1.34528 1.35242 1.36111 1.37141 1.37695 1.38096 1.39008 1.39515 1.40372 1.40708 1.41639 1.42335 1.43151 1.43934 1.44970 1.46000 1.46398 1.48872 1.49265 1.50009 1.50835 1.51059 1.52989 1.54737 1.55679 1.56237 1.56685 1.57923 1.58463 1.58779 1.60069 1.60518 1.61116 1.61255 1.61971 1.63021 1.63413 1.63707 1.64362 1.65950 1.66830 1.68178 1.68925 1.70035 1.71058 1.72407 1.73665 1.73798 1.74333 1.75192 1.77068 1.78175 1.80071 1.81218 1.81783 1.83400 1.84520 1.85477 1.86702 1.88432 1.89649 1.99772 2.01309 2.03362 2.03905 2.04473 2.04881 2.06097 2.06824 2.12512 2.19463 2.20679 2.22914 2.23144 2.24376 2.25957 2.28984 2.29941 2.30456 2.31997 2.32874 2.34677 2.35439 2.36037 2.36667 2.38617 2.39599 2.41436 2.44229 2.46959 2.47905 2.48945 2.54066 2.55435 2.56614 2.57135 2.57981 2.60043 2.60763 2.62858 2.64920 2.65071 2.68078 2.69087 2.70272 2.70910 2.71803 2.72568 2.74492 2.74724 2.76344 2.77465 2.78817 2.79581 2.79995 2.81023 2.83250 2.84731 2.86665 2.88020 2.89528 2.91225 2.92395 2.95965 3.07163 3.08360 3.08480 3.09112 3.09223 3.09490 3.09829 3.10280 3.10661 3.11085 3.11505 3.11962 3.12036 3.12797 3.13281 3.13618 3.14051 3.14368 3.14851 3.15577 3.16025 3.16567 3.17004 3.17410 3.18479 3.20422 3.20886 3.21070 3.27570 3.28421 3.29954 3.30521 3.30826 3.31297 3.31541 3.31890 3.32532 3.33342 3.33873 3.35102 3.35607 3.36060 3.36653 3.40334 3.51149 3.67484 3.68161 3.68755 3.69552 3.70483 3.71442 3.72135 3.72656 3.73383 3.73482 3.73856 3.75547 3.76761 3.78304 3.87452 3.90485 3.90867 3.91506 3.91938 3.92055 3.93417 3.93870 3.94161 3.95032 3.95940 3.96602 3.97275 3.97613 3.99557 3.99948 4.97403 4.98593 4.99433 5.01349 5.02559 5.03490 5.03737 5.04078 5.04759 5.05983 5.06249 5.08294 5.13533 5.14919 5.24860 5.36646 5.38209 5.38608 5.41800 5.42554 5.43615 5.44455 5.46010 5.46799 5.47863 5.48401 5.50049 5.52691 5.56518 5.60555 5.65046 5.65119 5.65538 5.66323 5.66742 5.67794 5.69198 5.70571 5.72298 5.72909 5.73917 5.75872 5.76371 5.77241 5.79267 49.85897 49.86485 49.89381 49.90797 49.91359 49.91836 49.92424 49.92523 49.93053 49.94229 49.94818 49.95327 49.95938 49.97096 49.98678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.793629 0.390626 0.357083 -0.796181 0.412442 -0.765707 0.433996 0.348275 0.340939 -0.745740 0.376668 -0.734374 0.393300 -0.778743 0.344238 0.399779 -0.687052 0.509125 0.508241 -0.782470 0.381627 0.412825 -0.744626 0.402659 0.474776 -0.654044 0.340237 0.328567 -0.737753 0.378173 0.374994 -0.867164 0.445235 0.457918 -0.724609 0.380034 0.356731 -0.747669 0.418785 0.328897 -0.726495 0.372981 0.397931 0.373141 0.411254 0.434778 1.00000 5.3851 2.1549 -5.0488 7.6898 -63.9365 -55.2345 -95.6794 -24.9110 -19.0222 -4.0095 7.6803 16.3823 -24.0626 -24.9110 -19.0222 -4.0095 -43.0237 43.0087 -12.0743 12.5347 68.3085 -80.9998 111.6298 -20.3795 -44.6038 -25.3691 -3303.1813 -1346.3561 -1234.3988 -491.4680 -334.6180 -250.1342 85.4662 -89.7597 -59.6663 -569.6382 -837.6996 -572.1094 -39.6315 -82.9390 -27.3139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF101 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6720523 RMSD=1.618e-09 Dipole=-1.1328586,1.8516902,2.1073253 Quadrupole=-18.6274509,14.879306,3.7481449,-19.7574029,5.0368038,-9.7713977 PG=C01[X(H31O15)] 0 -1.3069134713 0.1637405363 0.545029658 0 -1.7068277928 3.2018900755 0.6009451726 0 0.4051068637 2.9647618412 3.6723696563 0 2.469832659 1.7294719766 -0.9162961756 0 2.2498739885 2.5167349095 -0.358769494 0 -0.398751556 -3.9194361386 0.1598112222 0 0.0472940524 -3.7935632032 1.0289008528 0 3.1232804991 2.02311382 -1.5629645067 0 -0.4884008926 -4.873210041 0.0404555201 0 -1.9677632531 2.7200731981 1.4169174028 0 -2.8027414688 3.1036522361 1.7117019702 0 0.3995006739 2.5330165147 2.8088293901 0 -0.5089743134 2.6515833352 2.4502152523 0 0.7188423886 -0.1532221202 2.4034855176 0 0.5466063457 -0.6924219875 3.1853674785 0 1.7405331326 -1.8745593422 -0.8097608088 0 -0.0467359368 -1.0665805208 -3.0259117682 0 -0.9999949702 -1.4380093901 -3.0265109079 0 -0.0778751381 -0.1565437349 -2.5644340265 0 2.4743534877 -0.7739129718 0.3147500234 0 1.885685325 -0.6150161796 1.0792210778 0 2.5399341229 0.0994397667 -0.1226660314 0 1.3267665262 -2.4920535643 -1.4642585935 0 0.7149351373 -3.0535819096 -0.9377765421 0 0.5208231929 -1.6790328959 -2.3958378902 0 0.9080728638 -3.3603688708 2.5110812987 0 1.5041489885 -2.6369762644 2.2750439188 0 1.4926872552 -4.0819917753 2.777530558 0 -0.8565318697 3.7213242939 -0.8886598367 0 -0.6790356099 2.8820416839 -1.3628610869 0 -1.2447954504 4.3256566035 -1.5332859067 0 -0.1000930001 1.1406700059 -1.6930823886 0 -0.4958935594 0.7794331213 -0.8598938183 0 0.8437727533 1.3233751676 -1.4756138955 0 1.5611352552 3.8152358316 0.5789480047 0 1.255818358 3.4123426898 1.4167347148 0 0.7402437909 3.9382529214 0.063134305 0 -2.4224590785 -2.044145284 -2.9118897565 0 -2.5584538852 -2.0870152535 -1.927919831 0 -3.0865932809 -1.4275125322 -3.2456539075 0 -2.5567717017 -2.1920094441 -0.2258581403 0 -2.1833622477 -1.3375926567 0.0784490873 0 -0.6093517478 -0.0613141612 1.1987986268 0 -1.8460747751 -2.8442951827 -0.0545628779 0 -1.7094430694 0.9862235746 0.8929925382 0 0.6726464399 0.7861911648 2.6936605881 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3069,.1637,.545;-1.7068,3.2019,.6009;.4051,2.9648,3.6724;2.4698,1.7295,-.9163;2.2499,2.5167,-.3588;-.3988,-3.9194,.1598;.0473,-3.7936,1.0289;3.1233,2.0231,-1.563;-.4884,-4.8732,.0405;-1.9678,2.7201,1.4169;-2.8027,3.1037,1.7117;.3995,2.533,2.8088;-.509,2.6516,2.4502;.7188,-.1532,2.4035;.5466,-.6924,3.1854;1.7405,-1.8746,-.8098;-.0467,-1.0666,-3.0259;-1,-1.438,-3.0265;-.0779,-.1565,-2.5644;2.4744,-.7739,.3147;1.8857,-.615,1.0792;2.5399,.0994,-.1227;1.3268,-2.4921,-1.4643;.7149,-3.0536,-.9378;.5208,-1.679,-2.3958;.9081,-3.3604,2.5111;1.5041,-2.637,2.275;1.4927,-4.082,2.7775;-.8565,3.7213,-.8887;-.679,2.882,-1.3629;-1.2448,4.3257,-1.5333;-.1001,1.1407,-1.6931;-.4959,.7794,-.8599;.8438,1.3234,-1.4756;1.5611,3.8152,.5789;1.2558,3.4123,1.4167;.7402,3.9383,.0631;-2.4225,-2.0441,-2.9119;-2.5585,-2.087,-1.9279;-3.0866,-1.4275,-3.2457;-2.5568,-2.192,-.2259;-2.1834,-1.3376,.0784;-.6094,-.0613,1.1988;-1.8461,-2.8443,-.0546;-1.7094,.9862,.893;.6726,.7862,2.6937; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1468.1193595049 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497851830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064867 0.000000 4.533982 3.734989 0.000000 4.341751 4.681296 5.181205 0.000000 4.359378 4.128678 4.455780 0.989445 0.000000 4.200653 7.253892 7.770228 6.426270 6.979143 0.000000 4.210494 7.224711 7.265736 6.336908 6.826189 0.984945 0.000000 5.246668 5.422358 5.973600 0.965090 1.567350 7.119450 7.072000 0.000000 5.127907 8.185717 8.684639 7.298077 7.891059 0.965385 1.558727 7.948238 0.000000 2.780602 0.982876 3.282903 5.110522 4.580707 6.937233 6.829237 5.940048 7.857551 0.000000 3.498815 1.563476 3.762154 6.049362 5.491835 7.583621 7.494031 6.856292 8.472282 0.964997 0.000000 3.694605 3.123902 0.965473 4.336879 3.668491 7.020588 6.581626 5.176056 7.956410 2.752517 3.432735 0.000000 3.233543 2.271011 1.557975 4.588788 3.939521 6.959626 6.623404 5.449207 7.901258 1.788983 2.451762 0.983864 0.000000 2.767311 4.515507 3.380876 4.198983 4.135551 4.524098 3.948739 5.123523 5.414761 4.055489 4.846375 2.735354 3.062132 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1197,-.1616,-1.4165;3.0326,-1.0335,-1.8013;3.7043,2.6141,-1.361;1.7575,-.094,2.604;2.6156,.0939,2.1486;-3.8193,.9111,-.427;-3.4594,1.8279,-.4368;1.9783,-.426,3.4828;-4.7803,1.0004,-.4493;2.7106,-.3333,-2.4112;3.0503,-.5501,-3.288;3.0994,1.9752,-.9634;3.0333,1.2287,-1.6008;.4436,2.4251,-.4879;.0687,3.15,-1.0033;-1.7989,.5458,1.9145;-1.696,-2.36,1.3627;-2.1656,-2.7,.5198;-.7178,-2.1993,1.1189;-.4057,1.5744,2.039;-.1549,1.9267,1.1619;.3549,1.0158,2.2992;-2.5858,-.0525,1.8539;-3.0875,.2602,1.0682;-2.0896,-1.4139,1.5728;-2.6223,3.3834,-.3654;-1.903,3.2736,.2709;-3.198,4.0516,.0292;3.3141,-2.0555,-.3562;2.4185,-2.1783,.0229;3.7173,-2.9312,-.4008;.725,-1.7769,.6917;.5082,-1.152,-.0458;1.0571,-1.2089,1.4257;3.9974,.2723,1.1005;3.7515,.9521,.441;3.9119,-.5708,.6138;-2.892,-3.0957,-.7916;-2.7378,-2.3017,-1.3698;-2.4417,-3.8319,-1.2251;-2.474,-.8139,-2.1603;-1.5371,-.5921,-1.9727;.1218,.7692,-1.103;-2.9884,-.1875,-1.6099;.946,-.2446,-1.936;1.4117,2.4247,-.6653; 0.3425181 0.2206798 0.1958860 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 5.17D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 940 934 940 940 940 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68412304047 -1147.71185210602 -0.027729065545 -1147.71195121122 -0.000099105205 -1147.71196978059 -0.000018569366 -1147.71197903457 -0.000009253983 -1147.71197911027 -0.000000075703 -1147.71197913910 -0.000000028826 -1147.71197913925 -0.000000000154 -1147.71197913931 -0.000000000057 -1147.71197914 9 1.143604319517e+03 -5.629474575136e+03 1.870072669214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4491S Tue Nov 5 18:28:20 2024 -19.16868 -19.14089 -19.13634 -19.13535 -19.13505 -19.13311 -19.13297 -19.13270 -19.13126 -19.12883 -19.12431 -19.12427 -19.11863 -19.11551 -19.11498 -1.07346 -1.03627 -1.03207 -1.02720 -1.02460 -1.02211 -1.02052 -1.02002 -1.01648 -1.01375 -1.00707 -1.00487 -0.99835 -0.99565 -0.99435 -0.56886 -0.56346 -0.55433 -0.55165 -0.54459 -0.54386 -0.54148 -0.53864 -0.53803 -0.53536 -0.53392 -0.53279 -0.53008 -0.52588 -0.52444 -0.52378 -0.44797 -0.44498 -0.43879 -0.43460 -0.42221 -0.41549 -0.41214 -0.41027 -0.40563 -0.40448 -0.39737 -0.39221 -0.38428 -0.37923 -0.36944 -0.33959 -0.33841 -0.33653 -0.33585 -0.33451 -0.33307 -0.33114 -0.33081 -0.32823 -0.32753 -0.32559 -0.32059 -0.31761 -0.31584 -0.00642 0.01678 0.02814 0.03622 0.04697 0.05797 0.06401 0.06893 0.07539 0.08585 0.09307 0.09886 0.10261 0.11282 0.11529 0.11618 0.11937 0.12166 0.12916 0.13664 0.13827 0.14393 0.14557 0.15091 0.15298 0.15378 0.15859 0.16577 0.17205 0.17624 0.17841 0.18374 0.18560 0.18977 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1.57639 1.58071 1.59132 1.59548 1.61135 1.61961 1.62145 1.63420 1.64195 1.64552 1.65558 1.66319 1.67088 1.67468 1.67778 1.69529 1.70531 1.72306 1.72933 1.73936 1.75293 1.76872 1.78657 1.78792 1.79689 1.80239 1.80951 1.81903 1.84006 1.86656 1.87640 1.88912 1.91394 1.92778 1.94958 1.95210 1.95888 2.02061 2.03567 2.05756 2.06370 2.07425 2.09403 2.09945 2.12004 2.12515 2.13841 2.16297 2.18314 2.21974 2.22980 2.23972 2.25215 2.25633 2.27340 2.27853 2.29746 2.31738 2.32771 2.33424 2.34249 2.35144 2.35518 2.37930 2.39133 2.45610 2.70372 2.70590 2.72114 2.73931 2.75135 2.75472 2.75689 2.77575 2.78256 2.79180 2.79487 2.80195 2.82029 2.82830 2.83548 2.84341 2.85818 2.88223 2.88599 2.89408 2.91375 2.92778 2.94069 2.94887 2.97248 2.99200 3.00101 3.03164 3.03766 3.06564 3.09619 3.12157 3.12845 3.14983 3.15964 3.16429 3.17218 3.17869 3.18670 3.20297 3.20733 3.22330 3.23198 3.23735 3.24482 3.24823 3.26726 3.27139 3.28161 3.28503 3.29222 3.29702 3.29889 3.31496 3.32682 3.33166 3.33924 3.34602 3.35560 3.36492 3.36689 3.37524 3.37897 3.38917 3.39583 3.40522 3.41059 3.41350 3.41756 3.42516 3.42932 3.43209 3.43772 3.44829 3.45857 3.46148 3.46410 3.46886 3.47374 3.47759 3.48504 3.49313 3.50031 3.50469 3.51145 3.51455 3.51976 3.52718 3.53309 3.53626 3.54613 3.55775 3.56148 3.57025 3.58123 3.58786 3.59144 3.60342 3.60652 3.61511 3.62189 3.63561 3.65160 3.66378 3.67664 3.74355 3.77656 3.79993 3.83126 3.84085 3.84365 3.85857 3.86509 3.89265 3.94610 3.95046 3.96234 3.97437 3.98896 4.00367 4.01309 4.02513 4.03054 4.03459 4.03769 4.04204 4.05566 4.06404 4.07081 4.08649 4.09302 4.09665 4.12171 4.12560 4.12985 4.13503 4.13857 4.14742 4.15521 4.16571 4.17070 4.18797 4.19096 4.19529 4.20773 4.22726 4.23216 4.24805 4.26283 4.27610 4.29707 4.30773 4.31661 4.33072 4.34670 4.35479 4.36124 4.37475 4.37959 4.38795 4.40096 4.41408 4.41945 4.43618 4.44762 4.44964 4.46561 4.47930 4.59544 4.62826 4.63268 4.64182 4.64375 4.65271 4.66098 4.66480 4.68226 4.72122 4.74208 4.75814 4.77330 4.78922 4.80237 4.81719 4.82255 4.82604 4.84509 4.84584 4.85836 4.86670 4.87458 4.88181 4.89152 4.90321 4.90677 4.91813 4.93221 4.95438 4.97378 5.04180 5.04206 5.04605 5.06381 5.07547 5.08737 5.10513 5.12603 5.12904 5.14672 5.15257 5.16549 5.17111 5.18180 5.18869 5.19447 5.20904 5.22396 5.23181 5.23826 5.24140 5.25182 5.25251 5.25635 5.26768 5.27447 5.28678 5.28991 5.29253 5.29817 5.30355 5.30508 5.31370 5.32272 5.32671 5.33095 5.33427 5.34463 5.34895 5.36237 5.36895 5.37374 5.37932 5.39017 5.39514 5.39969 5.40355 5.40545 5.41079 5.41220 5.41912 5.42562 5.42900 5.43082 5.44023 5.44206 5.45155 5.45993 5.46560 5.47198 5.47510 5.48706 5.50244 5.50365 5.50936 5.53415 5.53631 5.54139 5.54782 5.55358 5.56198 5.56717 5.57084 5.57521 5.57824 5.58018 5.58266 5.58918 5.59029 5.59284 5.59603 5.59745 5.59977 5.60756 5.61171 5.61639 5.62420 5.62936 5.64127 5.65342 5.66432 5.68342 5.68489 5.70505 5.71152 5.72405 5.72884 5.73522 5.73829 5.74561 5.75918 5.77129 5.77831 5.79569 5.80649 5.81650 5.82495 5.84205 5.85757 5.87278 5.89410 5.91614 5.92889 5.94417 5.96171 5.96237 5.97830 5.99812 6.04222 6.73171 6.78359 6.91928 6.93018 6.95394 6.96842 6.97131 6.97830 6.98129 6.98458 6.99432 6.99782 7.00511 7.00865 7.01579 7.02029 7.02851 7.03182 7.03672 7.04406 7.05028 7.05927 7.06986 7.08167 7.09086 7.10041 7.12638 7.13616 7.14757 7.15407 7.20742 14.36464 14.36954 14.37125 14.37698 14.38509 14.38596 14.38774 14.38926 14.39332 14.39635 14.40170 14.40426 14.40712 14.40786 14.40879 14.41456 14.41701 14.42460 14.42514 14.42606 14.42880 14.43555 14.44017 14.44487 14.44598 14.44923 14.45102 14.45592 14.46098 14.46369 14.46935 14.47723 14.47875 14.48185 14.48610 14.48954 14.49604 14.50162 14.50331 14.50953 14.51711 14.52596 14.53310 14.54955 14.56584 14.65350 14.66823 14.66906 14.67428 14.67796 14.68018 14.68489 14.68792 14.69063 14.69651 14.70231 14.70455 14.71842 14.80273 14.84813 14.88849 15.03576 15.04268 15.04434 15.05510 15.05897 15.06000 15.06366 15.06471 15.06814 15.07405 15.07761 15.08501 15.08846 15.09503 49.97331 50.00143 50.01647 50.02466 50.02926 50.03671 50.04026 50.04772 50.05874 50.08667 50.09195 50.09592 50.09737 50.11430 50.15353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.885529 0.420241 0.310728 -0.805852 0.483638 -0.769802 0.488895 0.299396 0.296140 -0.734490 0.330638 -0.746628 0.437213 -0.790380 0.299233 0.484301 -0.898337 0.606011 0.632926 -0.888587 0.437924 0.441395 -0.923275 0.463933 0.628439 -0.651579 0.338842 0.305204 -0.708278 0.398590 0.336181 -1.050819 0.578347 0.502620 -0.814747 0.415211 0.383153 -0.844908 0.527217 0.300688 -0.888481 0.445764 0.468053 0.437469 0.420960 0.482343 1.00000 5.1188 2.0006 -4.8354 7.3202 -62.7323 -54.8441 -94.3737 -23.8917 -18.4358 -4.1818 7.9177 15.8060 -23.7237 -23.8917 -18.4358 -4.1818 -43.6526 40.4704 -10.8665 10.9697 65.3447 -78.4240 108.4716 -20.4940 -43.5523 -23.9655 -3269.9048 -1344.9030 -1220.4646 -473.9306 -320.7200 -241.0537 79.1806 -88.5711 -58.2936 -563.7268 -828.1653 -568.1847 -39.4954 -80.8067 -25.7690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF101 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7119791 RMSD=3.250e-09 Dipole=-1.0979449,1.7647228,1.9936629 Quadrupole=-18.4503056,14.6607037,3.7896019,-18.9787954,4.9085552,-9.2645806 PG=C01 [X(H31O15)] 0 -1.3069134713 0.1637405363 0.545029658 0 -1.7068277928 3.2018900755 0.6009451726 0 0.4051068637 2.9647618412 3.6723696563 0 2.469832659 1.7294719766 -0.9162961756 0 2.2498739885 2.5167349095 -0.358769494 0 -0.398751556 -3.9194361386 0.1598112222 0 0.0472940524 -3.7935632032 1.0289008528 0 3.1232804991 2.02311382 -1.5629645067 0 -0.4884008926 -4.873210041 0.0404555201 0 -1.9677632531 2.7200731981 1.4169174028 0 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1.3233751676 -1.4756138955 0 1.5611352552 3.8152358316 0.5789480047 0 1.255818358 3.4123426898 1.4167347148 0 0.7402437909 3.9382529214 0.063134305 0 -2.4224590785 -2.044145284 -2.9118897565 0 -2.5584538852 -2.0870152535 -1.927919831 0 -3.0865932809 -1.4275125322 -3.2456539075 0 -2.5567717017 -2.1920094441 -0.2258581403 0 -2.1833622477 -1.3375926567 0.0784490873 0 -0.6093517478 -0.0613141612 1.1987986268 0 -1.8460747751 -2.8442951827 -0.0545628779 0 -1.7094430694 0.9862235746 0.8929925382 0 0.6726464399 0.7861911648 2.6936605881