Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF132 gas 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 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:-3.3823,2.002,-.8205;-2.8828,2.8734,3.021;-4.5954,-.0442,1.7726;3.1311,1.371,.0173;3.8451,1.9481,.3001;.0151,1.5313,3.1316;.1837,.5707,2.993;2.2584,1.8419,.2399;.5011,1.7917,3.9179;-2.712,1.9401,3.1619;-1.7413,1.839,3.209;-3.7788,.318,1.4203;-3.4183,.9391,2.1126;.3982,-1.0419,2.4626;.4437,-1.7162,3.146;2.9093,-.2441,.8575;.3306,-.0001,-3.0491;-.1922,.4522,-2.3306;1.249,.3188,-2.9733;.4675,-2.388,-2.6823;-.2385,-2.7415,-2.0302;1.3694,-2.5102,-2.2879;2.6122,-1.1258,1.1495;2.6905,-1.6932,.3709;.3503,-1.301,-2.8761;2.9,-2.2205,-1.6154;3.1416,-1.3392,-1.9784;3.6075,-2.8299,-1.8415;-1.6286,-1.1162,.6151;-2.4662,-.7436,.9712;-.9804,-1.1602,1.3484;3.0668,.3571,-2.4122;3.6875,.7551,-3.0276;3.147,.8417,-1.5495;.8897,2.4341,.56;.6033,2.2717,1.473;.2046,2.0346,-.013;-.9155,1.005,-.9695;-1.788,1.4611,-1.0587;-1.1118,.2214,-.4111;-1.2265,-3.1942,-.9991;-2.0156,-3.647,-1.303;-3.7521,1.4505,-.1115;-1.4991,-2.4841,-.3723;-4.0245,2.0166,-1.532;1.2564,-1.107,1.94; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521548/Gau-1796977.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521548/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF132/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF132 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 4 4 4 4 6 6 6 6 7 8 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 26 26 27 29 29 29 29 32 32 35 35 37 38 38 41 41 39 43 45 10 12 5 8 16 34 7 9 11 36 14 35 11 13 13 30 43 15 31 46 23 18 19 25 38 32 21 22 25 41 26 24 46 27 28 32 30 31 40 44 33 34 36 37 38 39 40 42 44 1.7003 0.9714 0.9586 0.9592 0.9603 0.9606 1.0164 1.834 1.6539 0.9851 0.9603 1.7848 1.9092 1.7111 1.5253 0.9771 1.613 0.9975 1.7469 1.9052 0.9611 1.7764 1.007 0.9751 0.9971 0.9752 1.3125 1.6374 1.9027 1.024 0.9918 1.1103 1.4981 1.6968 0.9665 1.5696 0.9832 0.9607 1.7525 0.9835 0.9797 1.7634 1.692 0.9604 0.9927 0.9705 0.9784 1.7971 0.9886 0.9821 0.9592 0.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 39 39 43 5 5 5 8 8 16 7 7 7 9 9 11 2 2 11 3 3 3 13 13 30 7 7 7 15 15 31 18 18 19 17 21 21 22 20 16 16 24 22 22 27 26 30 30 30 31 31 40 12 19 19 19 27 27 33 8 8 36 18 18 18 37 37 39 1 21 21 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 22 23 23 23 26 26 26 27 29 29 29 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 43 43 45 45 8 16 34 16 34 34 9 11 36 11 36 36 11 13 13 13 30 43 30 43 43 15 31 46 31 46 46 19 25 25 32 22 25 25 26 24 46 46 27 28 28 32 31 40 44 40 44 44 29 27 33 34 33 34 34 36 37 37 37 39 40 39 40 40 38 42 44 44 12 106.1769 121.9421 107.1737 107.1771 118.9556 117.6475 101.7579 111.3465 98.8231 107.0343 110.0347 101.7293 114.5702 116.7567 105.9012 106.542 115.489 113.7105 106.7096 120.2707 122.0806 106.5723 100.5381 98.2793 116.5318 99.2019 109.1824 115.853 106.4591 109.3634 106.8207 111.253 107.4413 158.3172 109.3387 112.1039 106.6231 163.0905 105.364 113.77 118.8579 103.2024 117.5681 107.4979 161.5205 108.0278 99.9529 125.6462 106.0073 110.4829 104.5492 164.4304 95.4127 115.9014 110.0736 122.1477 104.7131 107.5965 113.4069 110.2983 106.0261 111.1338 118.0741 106.952 109.5008 106.2091 104.0592 164.0967 117.8492 113.7269 108.299 158.3801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 4 6 10 4 17 20 17 14 4 6 35 29 29 14 6 4 6 10 4 17 20 17 14 4 6 35 29 29 14 7 8 11 13 16 18 21 25 31 34 36 37 40 44 46 7 8 11 13 16 18 21 25 31 34 36 37 40 44 46 14 35 10 12 23 38 41 20 29 32 35 38 38 41 23 14 35 10 12 23 38 41 20 29 32 35 38 38 41 23 1 14 18 4 1 4 1 3 2 1 1 2 2 17 17 1 14 18 4 1 4 1 3 2 1 1 2 2 17 17 -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 -2 170.759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1521 174.048 174.9648 168.3849 174.0675 178.2531 181.9603 179.6498 176.0828 176.5079 182.7752 176.133 169.8186 180.3423 175.5062 183.0576 177.0442 180.3293 172.0115 188.5652 183.9459 185.4795 168.4864 191.2848 193.0799 190.5142 184.3986 172.0573 176.6203 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 43 45 39 45 5 5 8 8 34 34 5 5 5 8 8 8 16 16 16 5 5 16 16 34 34 7 7 9 9 36 36 9 9 9 11 11 11 36 36 36 7 7 9 9 11 11 2 2 2 11 11 11 3 13 43 3 13 30 7 7 15 15 31 31 7 7 7 15 15 15 46 46 46 18 18 19 19 19 19 19 25 25 25 18 25 17 17 17 22 22 25 25 21 25 20 20 22 28 26 26 26 31 40 44 30 30 30 31 31 31 44 44 44 30 30 31 31 40 40 8 8 8 36 36 36 18 37 40 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 22 22 26 26 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 39 39 43 43 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 35 35 35 35 35 35 12 12 12 12 12 12 30 30 30 43 43 43 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 20 20 20 20 38 38 38 38 38 38 19 19 32 32 32 41 41 41 41 22 22 26 26 27 27 32 32 32 30 30 30 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 39 39 39 38 38 12 12 24 46 24 46 24 46 19 27 33 19 27 33 19 27 33 36 37 36 37 36 37 2 13 2 13 2 13 15 31 46 15 31 46 15 31 46 8 37 8 37 8 37 3 30 43 3 30 43 29 29 29 1 1 1 16 24 16 24 16 24 30 40 44 30 40 44 30 40 44 21 22 21 22 37 39 40 37 39 40 32 32 27 33 34 42 44 42 44 26 26 27 28 32 32 19 33 34 12 12 12 18 37 39 18 37 39 18 37 39 21 42 21 42 21 42 18 39 40 18 39 40 1 1 1 -9.4039 -132.303 24.3582 156.135 -121.5692 111.8691 120.1904 -6.3714 7.3677 -119.1941 -143.1606 118.4405 -12.6584 -15.8595 -114.2584 114.6427 88.6338 -9.7651 -140.8639 -83.9714 158.541 41.6609 -75.8268 144.7647 27.2771 -162.5589 -35.6347 76.5133 -156.5625 -54.506 72.4182 39.7072 164.5227 -82.6865 -88.4718 36.3437 149.1344 162.3855 -72.799 39.9917 -49.5055 66.7798 64.9655 -178.7492 -163.03 -46.7446 -98.3351 131.7657 30.7401 139.2992 9.4 -91.6256 170.352 -68.2464 35.4118 -177.7517 64.7471 -43.9306 -18.6067 -143.4857 -144.5771 90.544 88.4049 -36.4741 -46.7075 57.8977 167.3214 80.2204 -175.1744 -65.7507 -159.4796 -54.8744 54.5493 18.1832 -100.2046 133.5017 15.1138 1.9719 132.0772 -111.4371 115.7305 -114.1642 2.3215 91.6774 -27.7893 20.4133 150.2189 -87.4196 -143.3884 88.1167 100.1546 -28.3403 -114.0157 7.3809 -26.9938 -145.0842 52.4686 177.3855 -42.3008 -167.5957 70.1155 97.6217 -12.9599 -129.0448 -144.3984 94.8558 -19.4956 103.89 -16.8559 -131.2073 -13.8997 -134.6455 111.0031 134.5812 1.5018 -90.1732 136.7474 21.1456 -111.9338 -28.3779 -162.7566 85.5615 -148.019 77.6023 -34.0797 140.0659 -91.444 21.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1460.0494465935 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.33D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 26 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00133 0.00147 0.00286 0.00347 0.00383 0.00405 0.00439 0.00495 0.00505 0.00605 0.00628 0.00653 0.00711 0.00751 0.00863 0.00891 0.01028 0.01127 0.01261 0.01309 0.01395 0.01556 0.01778 0.01845 0.01964 0.02229 0.02394 0.02499 0.02781 0.02841 0.03085 0.03152 0.03185 0.03293 0.03428 0.03580 0.03751 0.03881 0.04080 0.04198 0.04269 0.04338 0.04455 0.04583 0.04633 0.04821 0.04921 0.04949 0.05053 0.05173 0.05380 0.05493 0.05525 0.05674 0.05807 0.05879 0.05998 0.06091 0.06162 0.06226 0.06369 0.06478 0.06575 0.06668 0.06760 0.06853 0.06940 0.07072 0.07199 0.07372 0.07435 0.07717 0.07833 0.07911 0.08078 0.08307 0.08424 0.08841 0.08951 0.08998 0.09376 0.09583 0.09695 0.09942 0.10511 0.10938 0.11016 0.11718 0.11861 0.12124 0.12182 0.12561 0.12826 0.13748 0.14471 0.15649 0.17028 0.18235 0.18596 0.23047 0.28505 0.38926 0.41684 0.43613 0.44152 0.44308 0.45396 0.46408 0.46786 0.47483 0.47523 0.48265 0.48811 0.49330 0.49585 0.50076 0.50716 0.51119 0.51445 0.51810 0.53984 0.54628 0.55316 0.55365 0.55382 0.55408 0.55435 0.55640 0.55711 0.56014 0.65385 -1.58211656e-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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.30852 1.84186 1.81682 1.81857 1.82012 1.82032 1.90614 3.50125 3.21203 1.86105 1.82100 3.43083 3.58163 3.33529 3.00527 1.84806 3.14338 1.87778 3.37709 3.56845 1.82106 3.40897 1.88774 1.84445 1.88110 1.84766 2.50712 3.15159 3.51466 1.92083 1.86949 2.09645 2.90138 3.27218 1.83311 3.08896 1.85943 1.82162 3.39666 1.85705 1.85264 3.38891 3.24462 1.82137 1.87507 1.83931 1.85083 3.43547 1.86148 1.85702 1.81732 1.86449 1.93363 2.29805 1.88439 1.87376 2.13347 2.07964 1.71521 1.97014 1.65891 1.86509 1.96785 1.80039 2.00718 2.07868 1.73632 1.86875 2.09194 2.05708 1.86809 2.12224 2.14809 1.82895 1.73983 1.70171 2.06721 1.70379 1.90494 2.07050 1.86223 1.83917 1.88342 1.95164 1.90193 2.80756 1.92077 1.94656 1.85371 2.79609 1.84898 2.06333 2.22468 1.85104 2.10775 1.87782 2.76839 1.88585 1.75716 2.17263 1.90384 1.93852 1.77958 2.86799 1.64871 2.01799 1.89194 2.14825 1.86233 1.87445 2.00611 1.97864 1.84966 1.87187 2.06836 1.88851 1.97795 1.82802 1.81180 2.80916 2.15870 2.05362 1.90119 2.70446 2.94780 3.03619 3.04469 2.99400 2.92079 3.07219 3.09791 3.17678 3.15829 3.01724 3.08180 3.22099 3.06830 2.94149 3.09302 3.04200 3.21008 3.05840 3.15681 3.02014 3.30303 3.21654 3.22747 2.89636 3.35452 3.34268 3.33223 3.21050 2.98899 3.05207 -0.09046 -2.55527 0.47134 3.09875 -2.04913 1.72808 2.19609 -0.30989 0.21932 -2.28666 -2.57337 2.01445 -0.33614 -0.29197 -1.98733 1.94526 1.43658 -0.25879 -2.60938 -1.37701 2.81058 0.84174 -1.25386 2.53777 0.44218 -2.86400 -0.46588 1.27528 -2.60978 -0.98324 1.41489 0.57160 2.80954 -1.59607 -1.71984 0.51810 2.39567 2.77240 -1.27284 0.60473 -0.91096 1.20562 1.12444 -3.04217 -2.92332 -0.80675 -1.71731 2.28765 0.55825 2.28586 0.00763 -1.72176 3.03669 -1.13106 0.65158 3.07138 1.01606 -0.84239 -0.11315 -2.58845 -2.36648 1.44141 1.67787 -0.79743 -0.85575 1.01382 2.88382 1.42360 -2.99001 -1.12001 -2.79580 -0.92623 0.94377 0.24522 -1.82849 2.30536 0.23166 0.01498 2.32369 -1.91974 2.05080 -1.92368 0.11607 1.82355 -0.29902 0.18503 2.45648 -1.72185 -2.22309 1.57562 2.03863 -0.44585 -2.06683 0.04258 -0.41985 -2.55792 0.94209 -3.06317 -0.72803 -2.90358 1.20459 1.78215 -0.21258 -2.17900 -2.56779 1.69167 -0.36590 1.74497 -0.27875 -2.33632 -0.32395 -2.34767 1.87794 2.33854 -0.25453 -1.58767 2.10244 0.39540 -2.19767 -0.41437 -2.76474 1.55787 -2.55752 1.37529 -0.58528 2.41153 -1.65518 0.31763 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 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-0.00090 -0.00083 -0.00044 -0.00021 -0.00033 -0.00011 -0.00037 -0.00014 -0.00017 0.00005 0.00003 -0.00014 0.00008 0.00006 0.00001 0.00023 0.00021 0.00023 0.00040 0.00021 0.00039 -0.00004 0.00008 0.00013 -0.00026 -0.00015 -0.00009 -0.00073 -0.00069 0.00057 0.00026 0.00032 0.00039 0.00013 0.00036 0.00010 -0.00060 -0.00065 0.00045 0.00068 0.00017 -0.00015 -0.00019 0.00001 -0.00010 0.00024 0.00023 0.00004 0.00003 0.00008 0.00016 -0.00005 0.00001 0.00008 0.00011 0.00017 0.00024 0.00002 -0.00023 -0.00012 -0.00037 -0.00023 -0.00049 0.00019 0.00005 0.00002 0.00019 0.00005 0.00002 -0.00003 0.00014 0.00003 0.00013 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00013 0.00000 0.00001 0.00020 0.00005 0.00013 0.00009 -0.00001 0.00003 0.00001 0.00018 0.00010 0.00002 0.00004 -0.00000 0.00000 -0.00003 0.00001 -0.00007 0.00014 -0.00017 -0.00002 0.00000 0.00007 0.00014 -0.00005 0.00002 0.00018 -0.00001 0.00001 0.00022 -0.00000 0.00001 0.00007 0.00027 0.00001 0.00000 0.00002 0.00001 0.00007 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0.00005 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00003 0.00002 -0.00001 0.00006 0.00003 0.00001 -0.00001 -0.00016 0.00011 -0.00011 0.00016 -0.00015 0.00012 -0.00025 -0.00005 -0.00012 -0.00038 -0.00019 -0.00025 -0.00026 -0.00007 -0.00013 0.00000 0.00002 -0.00006 -0.00005 -0.00009 -0.00008 0.00033 0.00025 0.00024 0.00017 0.00010 0.00008 0.00006 -0.00003 -0.00004 -0.00024 -0.00016 -0.00010 0.00002 -0.00033 0.00006 -0.00029 0.00011 -0.00024 0.00008 0.00001 -0.00001 0.00024 0.00017 0.00016 0.00004 -0.00002 -0.00004 0.00014 0.00001 0.00024 0.00011 -0.00008 -0.00009 -0.00007 -0.00002 -0.00003 -0.00000 0.00009 -0.00006 0.00002 -0.00002 -0.00005 0.00015 -0.00007 0.00009 -0.00013 -0.00018 -0.00016 0.00007 0.00011 0.00010 0.00006 -0.00006 -0.00001 -0.00002 0.00004 0.00003 0.00010 -0.00001 0.00005 0.00006 -0.00006 0.00000 0.00001 -0.00007 -0.00001 -0.00000 0.00008 -0.00016 0.00011 -0.00013 0.00014 -0.00010 0.00002 0.00000 0.00013 -0.00005 -0.00007 0.00006 0.00022 0.00018 0.00009 -0.00010 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00006 0.00018 0.00002 0.00001 0.00002 -0.00013 -0.00009 0.00008 0.00001 -0.00010 0.00002 -0.00045 -0.00024 0.00001 0.00002 0.00006 0.00002 -0.00004 0.00002 -0.00053 0.00035 -0.00019 -0.00010 -0.00001 0.00035 0.00044 0.00031 0.00003 -0.00017 -0.00004 0.00001 0.00051 0.00004 0.00001 -0.00039 0.00056 0.00001 -0.00001 0.00000 0.00003 -0.00026 0.00003 0.00005 0.00001 -0.00004 -0.00028 -0.00049 -0.00003 -0.00002 -0.00004 0.00020 -0.00023 0.00000 0.00001 0.00007 0.00018 -0.00003 -0.00002 0.00017 -0.00038 -0.00003 0.00030 0.00030 -0.00004 0.00014 -0.00008 -0.00015 -0.00022 0.00026 0.00000 0.00016 -0.00017 0.00006 -0.00003 -0.00004 0.00010 0.00015 -0.00024 0.00013 -0.00019 -0.00008 0.00028 -0.00031 0.00006 -0.00011 0.00007 -0.00016 -0.00022 0.00003 -0.00001 0.00007 0.00014 -0.00003 -0.00006 -0.00012 0.00002 -0.00026 0.00001 -0.00008 0.00006 -0.00026 0.00029 0.00003 -0.00001 -0.00011 0.00004 -0.00003 0.00020 -0.00004 -0.00003 -0.00015 0.00000 0.00025 0.00036 -0.00005 -0.00007 -0.00018 -0.00023 -0.00003 -0.00037 0.00008 0.00035 0.00007 0.00000 -0.00001 -0.00007 0.00008 0.00004 -0.00009 -0.00000 0.00007 0.00016 0.00003 0.00004 -0.00004 0.00012 0.00005 0.00003 0.00033 -0.00015 0.00003 0.00047 -0.00005 -0.00036 0.00008 0.00009 0.00016 -0.00072 0.00070 0.00117 -0.00007 0.00006 -0.00014 0.00029 0.00008 0.00029 0.00008 -0.00019 -0.00022 -0.00004 0.00015 0.00012 0.00030 -0.00016 -0.00018 -0.00001 0.00032 0.00036 0.00014 0.00019 0.00005 0.00009 -0.00005 0.00055 -0.00034 0.00026 -0.00025 0.00034 -0.00032 -0.00013 -0.00017 -0.00052 -0.00032 -0.00037 -0.00008 0.00012 0.00007 -0.00012 -0.00021 0.00005 -0.00004 -0.00021 -0.00030 0.00025 0.00017 -0.00004 -0.00042 -0.00051 -0.00071 0.00001 -0.00008 -0.00026 -0.00134 -0.00106 -0.00092 -0.00042 -0.00054 -0.00027 -0.00040 -0.00026 -0.00038 -0.00009 0.00006 0.00002 0.00010 0.00025 0.00021 0.00005 0.00020 0.00017 0.00037 0.00041 0.00045 0.00049 -0.00013 -0.00001 0.00007 -0.00029 -0.00017 -0.00009 -0.00065 -0.00074 0.00059 0.00024 0.00027 0.00053 0.00006 0.00045 -0.00003 -0.00078 -0.00081 0.00052 0.00078 0.00027 -0.00009 -0.00024 0.00000 -0.00012 0.00028 0.00026 0.00014 0.00002 0.00013 0.00021 -0.00010 0.00001 0.00009 0.00004 0.00015 0.00024 0.00010 -0.00039 -0.00001 -0.00051 -0.00009 -0.00059 0.00022 0.00006 0.00015 0.00014 -0.00002 0.00008 0.00020 0.00031 0.00012 3.30842 1.84189 1.81684 1.81858 1.82014 1.82033 1.90613 3.50119 3.21220 1.86107 1.82101 3.43084 3.58149 3.33520 3.00535 1.84806 3.14328 1.87780 3.37665 3.56821 1.82106 3.40898 1.88780 1.84448 1.88106 1.84769 2.50658 3.15195 3.51446 1.92073 1.86948 2.09681 2.90182 3.27249 1.83313 3.08879 1.85939 1.82163 3.39718 1.85709 1.85265 3.38853 3.24519 1.82138 1.87506 1.83931 1.85087 3.43521 1.86151 1.85707 1.81733 1.86445 1.93335 2.29757 1.88436 1.87373 2.13343 2.07985 1.71498 1.97015 1.65892 1.86516 1.96804 1.80037 2.00716 2.07884 1.73595 1.86872 2.09225 2.05738 1.86805 2.12238 2.14801 1.82880 1.73961 1.70197 2.06721 1.70395 1.90477 2.07056 1.86220 1.83913 1.88352 1.95179 1.90169 2.80769 1.92058 1.94648 1.85399 2.79578 1.84904 2.06321 2.22475 1.85087 2.10753 1.87785 2.76838 1.88591 1.75730 2.17261 1.90378 1.93840 1.77960 2.86773 1.64872 2.01790 1.89200 2.14799 1.86261 1.87449 2.00610 1.97854 1.84970 1.87184 2.06856 1.88847 1.97792 1.82787 1.81180 2.80941 2.15906 2.05358 1.90112 2.70428 2.94757 3.03615 3.04432 2.99408 2.92114 3.07226 3.09791 3.17677 3.15822 3.01731 3.08184 3.22091 3.06830 2.94156 3.09318 3.04203 3.21012 3.05836 3.15693 3.02019 3.30306 3.21687 3.22731 2.89639 3.35499 3.34262 3.33187 3.21058 2.98908 3.05223 -0.09119 -2.55457 0.47251 3.09868 -2.04906 1.72794 2.19638 -0.30981 0.21961 -2.28658 -2.57356 2.01424 -0.33618 -0.29182 -1.98721 1.94556 1.43642 -0.25897 -2.60938 -1.37669 2.81094 0.84188 -1.25367 2.53782 0.44227 -2.86405 -0.46533 1.27493 -2.60953 -0.98349 1.41523 0.57128 2.80941 -1.59625 -1.72036 0.51778 2.39530 2.77233 -1.27272 0.60480 -0.91108 1.20541 1.12449 -3.04221 -2.92353 -0.80704 -1.71706 2.28781 0.55821 2.28544 0.00712 -1.72248 3.03670 -1.13114 0.65132 3.07004 1.01499 -0.84331 -0.11357 -2.58899 -2.36675 1.44101 1.67761 -0.79781 -0.85585 1.01388 2.88385 1.42369 -2.98976 -1.11980 -2.79575 -0.92602 0.94394 0.24558 -1.82808 2.30581 0.23215 0.01486 2.32368 -1.91968 2.05051 -1.92385 0.11598 1.82290 -0.29977 0.18562 2.45671 -1.72158 -2.22256 1.57568 2.03908 -0.44587 -2.06761 0.04177 -0.41933 -2.55714 0.94236 -3.06326 -0.72828 -2.90358 1.20447 1.78243 -0.21232 -2.17886 -2.56778 1.69180 -0.36568 1.74487 -0.27874 -2.33622 -0.32391 -2.34752 1.87818 2.33864 -0.25493 -1.58768 2.10193 0.39532 -2.19825 -0.41416 -2.76468 1.55802 -2.55738 1.37528 -0.58520 2.41173 -1.65487 0.31776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001214 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.435403e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 4 4 4 4 6 6 6 6 7 8 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 26 26 27 29 29 29 29 32 32 35 35 37 38 38 41 41 39 43 45 10 12 5 8 16 34 7 9 11 36 14 35 11 13 13 30 43 15 31 46 23 18 19 25 38 32 21 22 25 41 26 24 46 27 28 32 30 31 40 44 33 34 36 37 38 39 40 42 44 1.7508 0.9747 0.9614 0.9623 0.9632 0.9633 1.0087 1.8528 1.6997 0.9848 0.9636 1.8155 1.8953 1.765 1.5903 0.978 1.6634 0.9937 1.7871 1.8883 0.9637 1.8039 0.9989 0.976 0.9954 0.9777 1.3267 1.6678 1.8599 1.0165 0.9893 1.1094 1.5353 1.7316 0.97 1.6346 0.984 0.964 1.7974 0.9827 0.9804 1.7933 1.717 0.9638 0.9922 0.9733 0.9794 1.818 0.9851 0.9827 0.9617 0.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 39 39 43 5 5 5 8 8 16 7 7 7 9 9 11 2 2 11 3 3 3 13 13 30 7 7 7 15 15 31 18 18 19 17 21 21 22 20 16 16 24 22 22 27 26 30 30 30 31 31 40 12 19 19 19 27 27 33 8 8 36 18 18 18 37 37 39 1 21 21 42 1 1 1 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160.953 123.6845 117.664 108.9304 154.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 6 10 4 17 20 17 14 4 6 35 29 29 14 6 4 6 10 4 17 20 17 14 4 6 35 29 29 7 8 11 13 16 18 21 25 31 34 36 37 40 44 46 7 8 11 13 16 18 21 25 31 34 36 37 40 44 14 35 10 12 23 38 41 20 29 32 35 38 38 41 23 14 35 10 12 23 38 41 20 29 32 35 38 38 41 1 14 18 4 1 4 1 3 2 1 1 2 2 17 17 1 14 18 4 1 4 1 3 2 1 1 2 2 17 -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 -2 168.8967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9607 174.4477 171.5438 167.3489 176.0235 177.497 182.0161 180.9565 172.8749 176.5741 184.5492 175.8005 168.535 177.217 174.2937 183.9238 175.2334 180.8716 173.0412 189.2495 184.2943 184.9204 165.949 192.1997 191.5212 190.9229 183.9482 171.2564 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 43 45 39 45 5 5 8 8 34 34 5 5 5 8 8 8 16 16 16 5 5 16 16 34 34 7 7 9 9 36 36 9 9 9 11 11 11 36 36 36 7 7 9 9 11 11 2 2 2 11 11 11 3 13 43 3 13 30 7 7 15 15 31 31 7 7 7 15 15 15 46 46 46 18 18 19 19 19 19 19 25 25 25 18 25 17 17 17 22 22 25 25 21 25 20 20 22 28 26 26 26 31 40 44 30 30 30 31 31 31 44 44 44 30 30 31 31 40 40 8 8 8 36 36 36 18 37 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 22 22 26 26 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 39 39 43 43 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 35 35 35 35 35 35 12 12 12 12 12 12 30 30 30 43 43 43 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 20 20 20 20 38 38 38 38 38 38 19 19 32 32 32 41 41 41 41 22 22 26 26 27 27 32 32 32 30 30 30 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 39 39 38 38 12 12 24 46 24 46 24 46 19 27 33 19 27 33 19 27 33 36 37 36 37 36 37 2 13 2 13 2 13 15 31 46 15 31 46 15 31 46 8 37 8 37 8 37 3 30 43 3 30 43 29 29 29 1 1 1 16 24 16 24 16 24 30 40 44 30 40 44 30 40 44 21 22 21 22 37 39 40 37 39 40 32 32 27 33 34 42 44 42 44 26 26 27 28 32 32 19 33 34 12 12 12 18 37 39 18 37 39 18 37 39 21 42 21 42 21 42 18 39 40 18 39 40 1 1 -5.183 -146.406 27.0058 177.5452 -117.4063 99.0118 125.8267 -17.7552 12.5659 -131.016 -147.443 115.4196 -19.2593 -16.7284 -113.8657 111.4554 82.3099 -14.8274 -149.5063 -78.8969 161.0342 48.2282 -71.8407 145.4038 25.3349 -164.0953 -26.6929 73.0679 -149.5296 -56.3355 81.067 32.7502 160.9747 -91.4483 -98.5397 29.6848 137.2618 158.8471 -72.9284 34.6486 -52.1939 69.0767 64.4257 -174.3036 -167.4937 -46.2231 -98.3947 131.0724 31.9853 130.9702 0.4374 -98.6497 173.9894 -64.8051 37.333 175.9773 58.2158 -48.2652 -6.4831 -148.3071 -135.5892 82.5868 96.1348 -45.6892 -49.0311 58.0879 165.231 81.566 -171.315 -64.1719 -160.1878 -53.0689 54.0743 14.0499 -104.7647 132.0875 13.2729 0.8585 133.1377 -109.9933 117.5021 -110.2188 6.6503 104.4817 -17.1326 10.6015 140.7457 -98.6549 -127.3737 90.2761 116.805 -25.5452 -118.4204 2.4396 -24.0556 -146.558 53.978 -175.5066 -41.7133 -166.363 69.018 102.1097 -12.1801 -124.8477 -147.1237 96.9258 -20.9643 99.9794 -15.9711 -133.8611 -18.5611 -134.5116 107.5983 133.9882 -14.5837 -90.967 120.461 22.655 -125.9169 -23.7417 -158.408 89.2595 -146.5353 78.7985 -33.5341 138.1705 -94.8351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0473510278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8803,-1.7657,2.2927;4.7359,1.4168,.912;4.6227,-1.9226,-.7562;-1.9875,2.7604,.8349;-2.1662,3.6915,1.005;2.2226,2.6441,-.7441;1.7224,2.1877,-1.4592;-1.038,2.5787,1.1229;2.4058,3.5369,-1.0572;4.4001,1.1025,.0667;3.6797,1.7081,-.1991;3.9024,-1.4746,-.2999;4.1773,-.5271,-.1817;.7222,1.1321,-2.4595;.7746,1.2227,-3.4174;-1.8816,2.0719,-.882;-1.933,-1.4387,1.8099;-.9795,-1.1539,1.7862;-2.483,-.6387,1.9259;-2.6406,-2.4755,-.2749;-1.8597,-2.7249,-.8759;-3.1885,-1.7729,-.7047;-1.7586,1.5057,-1.6675;-2.4916,.8704,-1.6553;-2.2928,-2.0507,.6891;-3.9736,-.2521,-.9677;-4.0841,.1545,-.0785;-4.8258,-.2081,-1.416;1.3014,-1.2318,-1.1466;2.2602,-1.3895,-.9995;1.2077,-.4362,-1.7118;-3.6302,.7751,1.5462;-4.2772,.982,2.23;-3.0843,1.5903,1.3979;.4582,2.1458,1.4442;1.1143,2.4093,.7753;.5662,1.1796,1.562;.5721,-.6356,1.4613;1.3188,-1.0511,1.9513;.7708,-.8331,.5194;-.6367,-2.9812,-1.768;-.3758,-3.8535,-2.0776;3.3944,-1.8815,1.4728;.1745,-2.446,-1.598;3.1476,-2.4526,2.9099;-.2372,1.2581,-2.2113; 0.3447768 0.2144972 0.1878728 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= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 528 527 527 528 528 MxSgAt= 46 MxSgA2= 46. 1 -2.73078415e-01 2.71569695e-01 -6.87614837e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.003045531 0.000795144 0.000154172 -0.000920294 0.004003111 0.000344793 -0.002834296 -0.001241421 0.000967893 -0.000101619 -0.002081605 0.000526518 0.002467631 0.001782986 0.000757086 -0.001772535 0.002103794 -0.002884197 0.000867181 -0.001807012 0.000453572 0.000986436 0.000669828 0.000103689 0.001667263 0.000877367 0.002953800 -0.000920204 -0.002035787 -0.000199101 0.002688511 0.000444752 0.000572764 0.001276943 0.000587294 -0.003076995 -0.000711700 -0.000001875 0.001031801 -0.001705650 0.000596943 -0.000980051 0.000136260 -0.002158977 0.002283060 0.001503043 0.002451055 -0.001301282 -0.000079082 0.001963075 -0.001151508 0.000203232 0.000527397 -0.000176923 0.001627731 0.000887359 0.000090253 0.000136107 -0.001847192 -0.000005300 0.001447882 0.000597307 -0.001355057 -0.000518690 -0.000329181 -0.000029434 -0.000671386 -0.000407594 0.000847734 0.001071237 -0.002401788 -0.003446004 0.000167556 -0.001655540 0.000261795 -0.002691808 0.000013873 0.002553662 0.001320783 0.001765744 -0.001182032 0.002690519 -0.002153567 -0.000271721 0.000980818 -0.000117990 -0.001445498 -0.000845062 0.000244135 0.000504274 0.000731954 -0.000187216 0.001947705 -0.003216463 -0.002525922 -0.001147225 0.002042078 0.001528031 -0.002075490 0.001156545 0.001187185 0.000939100 0.000332428 0.001337045 -0.000795183 -0.001726026 -0.000257986 0.002995031 -0.002093032 -0.000485127 -0.000940651 0.000934092 0.001613411 -0.000428044 -0.000007400 0.000407801 -0.000129976 -0.000761370 -0.001249845 0.000658451 0.001317408 -0.000254118 -0.000538994 -0.002749944 -0.002508097 -0.000195418 -0.002189379 -0.002369084 0.002864210 -0.001371113 0.001054846 0.001531936 -0.002992160 0.001162237 -0.002549342 0.000080042 -0.000524797 0.000962125 0.004003111 0.001553299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55913389731 -1147.55913466282 -0.000000765504 -1147.55913466151 0.000000001303 -1147.55913467412 -0.000000012602 -1147.55913467456 -0.000000000445 -1147.55913467459 -0.000000000031 -1147.55913467 6 1.143869247830e+03 -5.597288295888e+03 1.855525960465e+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) PT28441.200S Tue Nov 5 12:04:51 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 -0.634752 0.282486 0.313711 -0.802536 0.316552 -0.717223 0.394580 0.455943 0.305014 -0.652080 0.393367 -0.766369 0.445277 -0.784311 0.314665 0.365564 -0.665673 0.439151 0.352947 -0.667873 0.508234 0.398028 -0.671016 0.356635 0.500068 -0.702189 0.379393 0.324590 -0.817743 0.432864 0.410334 -0.746564 0.331638 0.410907 -0.683854 0.370310 0.378032 -0.862303 0.467417 0.388425 -0.692096 0.302309 0.350032 0.417922 0.296716 0.463470 1.00000 -19.28218 -19.27045 -19.26377 -19.25516 -19.25475 -19.24888 -19.24881 -19.24782 -19.24527 -19.24249 -19.23463 -19.23262 -19.23099 -19.22911 -19.21945 -1.19032 -1.16085 -1.15228 -1.15127 -1.14326 -1.14124 -1.13964 -1.13546 -1.13446 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1.29155 1.29614 1.31147 1.31348 1.31746 1.32974 1.34491 1.35055 1.36547 1.36752 1.37926 1.38544 1.40065 1.40588 1.40958 1.41642 1.42263 1.43621 1.44115 1.44631 1.45224 1.46672 1.47146 1.47754 1.48637 1.49322 1.49783 1.51656 1.51958 1.53741 1.54961 1.55292 1.56936 1.57728 1.58179 1.60145 1.61705 1.62398 1.63248 1.63843 1.65106 1.65231 1.67756 1.68093 1.69268 1.71383 1.71506 1.73559 1.75018 1.76011 1.78271 1.82596 1.89804 1.90534 1.91331 1.91715 1.91999 1.92299 1.93173 1.93442 1.94149 2.02568 2.09063 2.10564 2.12913 2.13693 2.14594 2.15191 2.16088 2.16869 2.17299 2.17975 2.19170 2.20935 2.21481 2.21899 2.24036 2.25174 2.25192 2.26518 2.27430 2.28713 2.32540 2.33558 2.36194 2.37367 2.38730 2.41441 2.42160 2.43079 2.44025 2.45020 2.46038 2.47917 2.53846 2.54228 2.55792 2.56093 2.57495 2.58361 2.59411 2.59778 2.61596 2.63588 2.63956 2.65447 2.66690 2.68818 2.70004 2.72271 2.72928 2.74202 2.74973 2.77315 2.80665 2.95001 2.95755 2.96085 2.97094 2.98440 2.98538 2.99169 2.99516 3.00686 3.01139 3.01692 3.01912 3.02266 3.03166 3.03682 3.04041 3.04379 3.05170 3.05581 3.05842 3.06584 3.06797 3.07333 3.07947 3.09387 3.09770 3.10731 3.14703 3.16205 3.16285 3.17169 3.17605 3.18129 3.19003 3.19405 3.19692 3.19896 3.21051 3.21427 3.22976 3.23291 3.24355 3.26235 3.27086 3.49790 3.56306 3.57699 3.58626 3.59079 3.59693 3.60888 3.61600 3.62003 3.62619 3.62920 3.64433 3.65704 3.66432 3.68306 3.73439 3.75381 3.77044 3.77471 3.78420 3.78971 3.79610 3.80483 3.80941 3.81105 3.81761 3.82353 3.83393 3.84179 3.84602 3.88192 4.84044 4.85943 4.87168 4.88445 4.88890 4.90172 4.91182 4.91588 4.92085 4.93409 4.93521 4.94339 4.98971 5.01761 5.02524 5.19660 5.24123 5.25730 5.26368 5.29571 5.30185 5.31460 5.32542 5.34803 5.35285 5.37444 5.38450 5.42329 5.45978 5.51575 5.53786 5.54020 5.55070 5.55728 5.56593 5.56943 5.57488 5.58284 5.59347 5.60456 5.61794 5.62066 5.63705 5.65684 5.78459 49.75424 49.77215 49.77698 49.77836 49.78600 49.79204 49.79687 49.80147 49.80274 49.81579 49.81983 49.82663 49.83599 49.83963 49.86136 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 -0.665130 0.284601 0.316230 -0.783282 0.319456 -0.699028 0.373555 0.441997 0.304368 -0.659594 0.391624 -0.750507 0.434684 -0.750206 0.315214 0.361559 -0.682476 0.444136 0.360601 -0.645214 0.511641 0.395359 -0.688701 0.366200 0.496232 -0.698946 0.367295 0.329621 -0.817189 0.428679 0.401641 -0.736985 0.334274 0.403995 -0.691333 0.369751 0.372144 -0.839916 0.453611 0.392618 -0.712671 0.316479 0.352715 0.416428 0.319785 0.444684 1.00000 -3.76929397e-01 3.70185652e-01 -8.93855880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9581 0.9409 -2.2720 2.6391 -28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255 27.1776 -3.8915 -23.2861 -12.7094 -3.3626 3.2255 -66.3961 25.7211 -27.0156 49.2987 3.7544 30.2836 5.6870 -8.7942 -21.8428 -43.0321 -2465.2966 -1409.3944 -1113.8641 -280.6113 98.5674 -100.3546 91.8926 -40.0103 -74.7254 -733.0469 -638.5629 -437.6865 94.6110 -24.4945 -78.1777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5591347 4.635E-9 1.426E-5 19.3007447,-11.9202488,-7.3804958,-0.6166803,-11.5285292,6.453412 C01 [X(H31O15)] 0.5995224 -0.6428018 0.5526936 -0.000013267 0.000027125 0.000021354 0.000003085 0.000005097 0.000007609 -0.000010610 0.000007292 0.000009081 0.000015616 -0.000023152 -0.000005186 -0.000002589 0.000015242 0.000008074 -0.000014361 0.000001347 -0.000011986 0.000017561 -0.000007744 0.000009012 -0.000007117 0.000005125 0.000003440 0.000009284 -0.000003593 0.000009173 -0.000001027 -0.000013304 -0.000014360 -0.000008430 0.000014573 -0.000000045 0.000011319 -0.000008206 -0.000024723 0.000007009 0.000002912 0.000019623 -0.000037470 0.000026790 0.000008715 0.000019881 -0.000012944 0.000003061 -0.000002294 0.000008967 -0.000003053 -0.000032077 -0.000006788 0.000027197 0.000028613 0.000001432 -0.000032455 0.000015735 -0.000003262 -0.000012634 0.000019352 -0.000019967 -0.000000862 0.000010079 0.000020331 -0.000017878 0.000005261 -0.000024134 0.000008821 -0.000004122 0.000000020 -0.000002252 0.000008667 -0.000012324 -0.000010538 -0.000007905 0.000041575 -0.000004847 0.000013375 0.000016388 0.000014052 -0.000020613 -0.000013273 -0.000009491 -0.000002976 -0.000010574 -0.000005659 0.000008168 0.000022384 0.000011866 -0.000014874 0.000000506 0.000008610 0.000010038 -0.000001661 -0.000000999 -0.000012080 -0.000002646 0.000026288 0.000004734 0.000000151 -0.000009306 0.000000261 0.000012322 -0.000013711 0.000017566 0.000012864 0.000007227 -0.000008595 0.000000315 0.000009925 -0.000011501 -0.000015415 -0.000011233 0.000016595 0.000023123 -0.000007654 -0.000019361 -0.000037609 0.000006717 -0.000012455 -0.000000555 0.000014602 -0.000018267 -0.000000268 0.000015429 -0.000002141 -0.000001167 0.000002585 -0.000000115 -0.000013861 -0.000006767 0.000006538 -0.000023071 -0.000028869 0.000008585 0.000001370 -0.000010625 0.000006925 -0.000011736 -0.000007329 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:-3.5149,1.8675,-.8451;-2.81,3.0337,2.8456;-4.6983,-.035,1.8635;3.219,1.4011,.017;3.932,1.953,.3558;.0397,1.5101,3.197;.1954,.543,3.0952;2.3494,1.8547,.2527;.4908,1.7825,4.0038;-2.6798,2.0919,2.9947;-1.7197,1.9504,3.1154;-3.8989,.313,1.4542;-3.5199,.9848,2.0806;.38,-1.1248,2.548;.4776,-1.8172,3.2111;2.8456,-.2724,.7189;.435,.0354,-2.978;-.116,.4835,-2.2805;1.3551,.3525,-2.884;.4975,-2.3809,-2.6964;-.2106,-2.721,-2.0513;1.4002,-2.5442,-2.326;2.4583,-1.1419,.9351;2.6186,-1.7046,.1614;.4182,-1.2847,-2.8471;2.9896,-2.2357,-1.712;3.2574,-1.362,-2.0768;3.7106,-2.8539,-1.8772;-1.6733,-1.1058,.6959;-2.523,-.7481,1.0361;-1.0498,-1.1756,1.4492;3.1651,.3921,-2.4579;3.7363,.8207,-3.1051;3.2741,.8767,-1.5989;.8974,2.3895,.6198;.6158,2.217,1.5354;.1922,2.0232,.0473;-.9537,1.0145,-.9397;-1.8325,1.4394,-1.0722;-1.1526,.2361,-.3738;-1.2387,-3.1458,-.9931;-1.966,-3.75,-1.1684;-3.9148,1.3335,-.1345;-1.5379,-2.4642,-.3455;-4.2075,2.0926,-1.4727;1.1769,-1.1867,1.9489; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF132 gas 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:-3.5149,1.8675,-.8451;-2.81,3.0337,2.8456;-4.6983,-.035,1.8635;3.219,1.4011,.017;3.932,1.953,.3558;.0397,1.5101,3.197;.1954,.543,3.0952;2.3494,1.8547,.2527;.4908,1.7825,4.0038;-2.6798,2.0919,2.9947;-1.7197,1.9504,3.1154;-3.8989,.313,1.4542;-3.5199,.9848,2.0806;.38,-1.1248,2.548;.4776,-1.8172,3.2111;2.8456,-.2724,.7189;.435,.0354,-2.978;-.116,.4835,-2.2805;1.3551,.3525,-2.884;.4975,-2.3809,-2.6964;-.2106,-2.721,-2.0513;1.4002,-2.5442,-2.326;2.4583,-1.1419,.9351;2.6186,-1.7046,.1614;.4182,-1.2847,-2.8471;2.9896,-2.2357,-1.712;3.2574,-1.362,-2.0768;3.7106,-2.8539,-1.8772;-1.6733,-1.1058,.6959;-2.523,-.7481,1.0361;-1.0498,-1.1756,1.4492;3.165,.3921,-2.4579;3.7363,.8207,-3.1051;3.2741,.8767,-1.5989;.8974,2.3895,.6198;.6158,2.217,1.5354;.1922,2.0232,.0473;-.9537,1.0145,-.9397;-1.8325,1.4394,-1.0722;-1.1526,.2361,-.3738;-1.2387,-3.1458,-.9931;-1.966,-3.75,-1.1684;-3.9148,1.3335,-.1345;-1.5379,-2.4642,-.3455;-4.2075,2.0926,-1.4727;1.1769,-1.1867,1.9489; Optimization 14H2OH3O CONF132 gas 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/gas/CONF132/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 4 4 4 4 6 6 6 6 7 8 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 26 26 27 29 29 29 29 32 32 35 35 37 38 38 41 41 39 43 45 10 12 5 8 16 34 7 9 11 36 14 35 11 13 13 30 43 15 31 46 23 18 19 25 38 32 21 22 25 41 26 24 46 27 28 32 30 31 40 44 33 34 36 37 38 39 40 42 44 1.7508 0.9747 0.9614 0.9623 0.9632 0.9633 1.0087 1.8528 1.6997 0.9848 0.9636 1.8155 1.8953 1.765 1.5903 0.978 1.6634 0.9937 1.7871 1.8883 0.9637 1.8039 0.9989 0.976 0.9954 0.9777 1.3267 1.6678 1.8599 1.0165 0.9893 1.1094 1.5353 1.7316 0.97 1.6346 0.984 0.964 1.7974 0.9827 0.9804 1.7933 1.717 0.9638 0.9922 0.9733 0.9794 1.818 0.9851 0.9827 0.9617 0.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 39 39 43 5 5 5 8 8 16 7 7 7 9 9 11 2 2 11 3 3 3 13 13 30 7 7 7 15 15 31 18 18 19 17 21 21 22 20 16 16 24 22 22 27 26 30 30 30 31 31 40 12 19 19 19 27 27 33 8 8 36 18 18 18 37 37 39 1 21 21 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 22 23 23 23 26 26 26 27 29 29 29 29 29 29 30 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 39 41 41 41 43 43 45 45 8 16 34 16 34 34 9 11 36 11 36 36 11 13 13 13 30 43 30 43 43 15 31 46 31 46 46 19 25 25 32 22 25 25 26 24 46 46 27 28 28 32 31 40 44 40 44 44 29 27 33 34 33 34 34 36 37 37 37 39 40 39 40 40 38 42 44 44 12 110.7887 131.6688 107.9676 107.3583 122.2388 119.1549 98.2744 112.881 95.0484 106.8619 112.7496 103.155 115.003 119.0993 99.484 107.0715 119.8595 117.8621 107.0334 121.5954 123.0762 104.7913 99.6852 97.501 118.4423 97.6199 109.1451 118.6308 106.6982 105.3767 107.9121 111.8205 108.9727 160.8614 110.0518 111.5295 106.2096 160.204 105.9389 118.2199 127.4649 106.0565 120.7653 107.5912 158.617 108.051 100.6777 124.4828 109.0819 111.0691 101.9624 164.3236 94.464 115.6222 108.4 123.0858 106.7035 107.3983 114.9415 113.3678 105.9778 107.2503 118.5085 108.2034 113.3279 104.7378 103.8082 160.953 123.6845 117.664 108.9304 154.9544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 4 6 10 4 17 20 17 14 4 6 35 29 29 14 6 4 6 10 4 17 20 17 14 4 6 35 29 29 14 7 8 11 13 16 18 21 25 31 34 36 37 40 44 46 7 8 11 13 16 18 21 25 31 34 36 37 40 44 46 14 35 10 12 23 38 41 20 29 32 35 38 38 41 23 14 35 10 12 23 38 41 20 29 32 35 38 38 41 23 1 14 18 4 1 4 1 3 2 1 1 2 2 17 17 1 14 18 4 1 4 1 3 2 1 1 2 2 17 17 -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 -2 168.8967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9607 174.4477 171.5438 167.3489 176.0235 177.497 182.0161 180.9565 172.8749 176.5741 184.5492 175.8005 168.535 177.217 174.2937 183.9238 175.2334 180.8716 173.0412 189.2495 184.2943 184.9204 165.949 192.1997 191.5212 190.9229 183.9482 171.2564 174.871 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 43 45 39 45 5 5 8 8 34 34 5 5 5 8 8 8 16 16 16 5 5 16 16 34 34 7 7 9 9 36 36 9 9 9 11 11 11 36 36 36 7 7 9 9 11 11 2 2 2 11 11 11 3 13 43 3 13 30 7 7 15 15 31 31 7 7 7 15 15 15 46 46 46 18 18 19 19 19 19 19 25 25 25 18 25 17 17 17 22 22 25 25 21 25 20 20 22 28 26 26 26 31 40 44 30 30 30 31 31 31 44 44 44 30 30 31 31 40 40 8 8 8 36 36 36 18 37 40 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 22 22 26 26 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 39 39 43 43 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 35 35 35 35 35 35 12 12 12 12 12 12 30 30 30 43 43 43 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 20 20 20 20 38 38 38 38 38 38 19 19 32 32 32 41 41 41 41 22 22 26 26 27 27 32 32 32 30 30 30 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 39 39 39 38 38 12 12 24 46 24 46 24 46 19 27 33 19 27 33 19 27 33 36 37 36 37 36 37 2 13 2 13 2 13 15 31 46 15 31 46 15 31 46 8 37 8 37 8 37 3 30 43 3 30 43 29 29 29 1 1 1 16 24 16 24 16 24 30 40 44 30 40 44 30 40 44 21 22 21 22 37 39 40 37 39 40 32 32 27 33 34 42 44 42 44 26 26 27 28 32 32 19 33 34 12 12 12 18 37 39 18 37 39 18 37 39 21 42 21 42 21 42 18 39 40 18 39 40 1 1 1 -5.183 -146.406 27.0058 177.5452 -117.4063 99.0118 125.8267 -17.7552 12.5659 -131.016 -147.443 115.4196 -19.2593 -16.7284 -113.8657 111.4554 82.3099 -14.8274 -149.5063 -78.8969 161.0342 48.2282 -71.8407 145.4038 25.3349 -164.0953 -26.6929 73.0679 -149.5296 -56.3355 81.067 32.7502 160.9747 -91.4483 -98.5397 29.6848 137.2618 158.8471 -72.9284 34.6486 -52.1939 69.0767 64.4257 -174.3036 -167.4937 -46.2231 -98.3947 131.0724 31.9853 130.9702 0.4374 -98.6497 173.9894 -64.8051 37.333 175.9773 58.2158 -48.2652 -6.4831 -148.3071 -135.5892 82.5868 96.1348 -45.6892 -49.0311 58.0879 165.231 81.566 -171.315 -64.1719 -160.1878 -53.0689 54.0743 14.0499 -104.7647 132.0875 13.2729 0.8585 133.1377 -109.9933 117.5021 -110.2188 6.6503 104.4817 -17.1326 10.6015 140.7457 -98.6549 -127.3737 90.2761 116.805 -25.5452 -118.4204 2.4396 -24.0556 -146.558 53.978 -175.5066 -41.7133 -166.363 69.018 102.1097 -12.1801 -124.8477 -147.1237 96.9258 -20.9643 99.9794 -15.9711 -133.8611 -18.5611 -134.5116 107.5983 133.9882 -14.5837 -90.967 120.461 22.655 -125.9169 -23.7417 -158.408 89.2595 -146.5353 78.7985 -33.5341 138.1705 -94.8351 18.199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00034 0.00046 0.00048 0.00060 0.00075 0.00076 0.00088 0.00100 0.00138 0.00160 0.00171 0.00188 0.00197 0.00222 0.00247 0.00278 0.00316 0.00335 0.00364 0.00390 0.00410 0.00439 0.00454 0.00485 0.00494 0.00563 0.00604 0.00629 0.00638 0.00660 0.00680 0.00707 0.00752 0.00798 0.00824 0.00866 0.00891 0.00928 0.00966 0.00983 0.01028 0.01062 0.01096 0.01118 0.01156 0.01182 0.01237 0.01248 0.01268 0.01305 0.01373 0.01412 0.01433 0.01462 0.01493 0.01514 0.01577 0.01587 0.01615 0.01676 0.01727 0.01735 0.01814 0.01849 0.01943 0.02001 0.02024 0.02136 0.02202 0.02258 0.02346 0.02420 0.02477 0.02585 0.02614 0.02695 0.02890 0.02925 0.03115 0.03258 0.03482 0.03584 0.03832 0.03961 0.04143 0.04243 0.04479 0.04581 0.04730 0.05151 0.05818 0.05973 0.06367 0.06733 0.06821 0.07690 0.08159 0.08363 0.08420 0.12112 0.22518 0.31994 0.35361 0.37646 0.38606 0.39341 0.40391 0.40898 0.41511 0.42452 0.43212 0.43546 0.44582 0.44731 0.45197 0.45867 0.46335 0.46716 0.47650 0.47788 0.48421 0.49883 0.53397 0.53420 0.53434 0.53463 0.53563 0.53637 0.53904 0.54187 0.54276 Angle between quadratic step and forces= 71.81 degrees. 1 2 3 0.00136843 0.00000447 0.00000000 0.00000634 0.00000201 0.00000201 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.30852 1.84186 1.81682 1.81857 1.82012 1.82032 1.90614 3.50125 3.21203 1.86105 1.82100 3.43083 3.58163 3.33529 3.00527 1.84806 3.14338 1.87778 3.37709 3.56845 1.82106 3.40897 1.88774 1.84445 1.88110 1.84766 2.50712 3.15159 3.51466 1.92083 1.86949 2.09645 2.90138 3.27218 1.83311 3.08896 1.85943 1.82162 3.39666 1.85705 1.85264 3.38891 3.24462 1.82137 1.87507 1.83931 1.85083 3.43547 1.86148 1.85702 1.81732 1.86449 1.93363 2.29805 1.88439 1.87376 2.13347 2.07964 1.71521 1.97014 1.65891 1.86509 1.96785 1.80039 2.00718 2.07868 1.73632 1.86875 2.09194 2.05708 1.86809 2.12224 2.14809 1.82895 1.73983 1.70171 2.06721 1.70379 1.90494 2.07050 1.86223 1.83917 1.88342 1.95164 1.90193 2.80756 1.92077 1.94656 1.85371 2.79609 1.84898 2.06333 2.22468 1.85104 2.10775 1.87782 2.76839 1.88585 1.75716 2.17263 1.90384 1.93852 1.77958 2.86799 1.64871 2.01799 1.89194 2.14825 1.86233 1.87445 2.00611 1.97864 1.84966 1.87187 2.06836 1.88851 1.97795 1.82802 1.81180 2.80916 2.15870 2.05362 1.90119 2.70446 2.94780 3.03619 3.04469 2.99400 2.92079 3.07219 3.09791 3.17678 3.15829 3.01724 3.08180 3.22099 3.06830 2.94149 3.09302 3.04200 3.21008 3.05840 3.15681 3.02014 3.30303 3.21654 3.22747 2.89636 3.35452 3.34268 3.33223 3.21050 2.98899 3.05207 -0.09046 -2.55527 0.47134 3.09875 -2.04913 1.72808 2.19609 -0.30989 0.21932 -2.28666 -2.57337 2.01445 -0.33614 -0.29197 -1.98733 1.94526 1.43658 -0.25879 -2.60938 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6.081812 4.430910 1.326710 1.932050 1.886693 1.109396 1.758297 1.679942 4.299655 3.750875 0.000000 7.739256 9.064935 8.759644 4.033435 4.765471 6.843304 6.215932 4.582717 7.420257 8.545364 7.937559 7.998240 8.193264 5.117800 5.542731 3.128012 3.645143 4.166800 3.277862 2.683392 3.254531 1.731564 2.912995 1.982212 2.967306 0.000000 7.603374 8.964691 8.976706 3.467035 4.166802 6.812889 6.305134 4.074096 7.383493 8.538184 7.918541 8.153945 8.290032 5.452067 5.991367 3.028644 3.275885 3.850685 2.685202 3.006549 3.724906 2.215627 3.123820 2.352644 2.942887 0.983968 0.000000 8.692747 9.974250 9.625421 4.683430 5.304872 7.633267 6.972806 5.344133 8.151632 9.435737 8.803136 8.889959 9.092865 5.802180 6.116994 3.761889 4.504374 5.093477 4.104024 3.349411 3.927320 2.373850 3.522478 2.582427 3.773945 0.963962 1.571858 0.000000 3.821818 4.800866 3.414754 5.538957 6.394707 4.004109 3.459415 5.014294 4.895673 4.064815 3.898254 2.746103 3.114168 2.765291 3.385085 4.595179 4.386916 3.716168 4.910565 4.224452 3.506485 4.543933 4.138741 4.366373 4.118147 5.368183 5.662680 6.217966 0.000000 3.371071 4.202181 2.434121 6.215184 7.030447 4.041847 3.646485 5.579335 4.928881 3.453430 3.500076 1.787081 2.255608 3.294723 3.857092 5.398994 5.047515 4.279100 5.623063 5.071638 4.332645 5.470067 4.997940 5.302538 4.900841 6.336738 6.594032 7.195822 0.982707 0.000000 4.538816 4.771429 3.845100 5.187751 5.983503 3.384521 2.685830 4.708355 4.201156 3.965152 3.605143 3.214577 3.341843 1.803947 2.418433 4.064830 4.824017 4.187476 5.186030 4.586100 3.917342 4.703939 3.545729 3.923683 4.541419 5.237649 5.569480 6.045006 0.980377 1.588682 0.000000 7.028459 8.414607 8.982729 2.673179 3.307799 6.557045 6.299062 3.186143 7.130084 8.172038 7.573039 8.075272 8.101749 5.925937 6.651380 3.261205 2.801973 3.287149 1.859876 3.855193 4.609973 3.428419 3.790059 3.399349 3.241650 2.737284 1.797436 3.342327 5.966561 6.772197 5.957127 0.000000 7.667032 9.119317 9.826630 3.217416 3.646660 7.338667 7.145543 3.777196 7.873680 8.943720 8.351017 8.907400 8.920316 6.856233 7.581054 4.075675 3.395849 3.954043 2.436896 4.572505 5.406729 4.169813 4.669886 4.277466 3.938194 3.440982 2.459913 3.874404 6.886462 7.667518 6.901689 0.963827 0.000000 6.902129 7.837188 8.739467 1.699732 2.326432 5.819141 5.623513 2.289057 6.321177 7.617500 6.950933 7.816039 7.727151 5.438627 6.181705 2.622239 3.266510 3.480228 2.368275 4.418813 5.029014 3.967691 3.340798 3.192425 3.792813 3.127448 2.289226 3.766312 5.802835 6.571891 5.674333 0.992247 1.576528 0.000000 4.678293 4.371906 6.223916 2.594230 3.077222 2.854907 3.166977 1.590319 3.461926 4.304058 3.642822 5.292696 4.860029 4.041787 4.958585 3.300168 4.324382 3.615550 4.078699 5.823618 5.871966 5.768217 3.873835 4.464868 5.074347 5.586375 5.188040 6.453086 4.339537 4.660197 4.146011 4.313263 4.939206 3.586074 0.000000 4.780300 3.757620 5.780926 3.122115 3.529658 1.895315 2.326307 2.186763 2.509430 3.606425 2.832361 4.900445 4.349691 3.499754 4.370539 3.440276 5.016273 4.254644 4.853240 6.250017 6.158799 6.180152 3.877755 4.612825 5.613096 6.000561 5.730212 6.851038 4.121359 4.346645 3.780360 5.076912 5.763796 4.322781 0.973319 0.000000 3.816141 4.226645 5.608211 3.090164 3.753188 3.194799 3.388295 2.173467 3.975010 4.115851 3.615813 4.652025 4.358050 4.024756 4.983951 3.572285 3.628075 2.807959 3.568768 5.197839 5.203246 5.287057 3.992626 4.449424 4.401224 5.390633 5.036593 6.314149 3.700192 4.003811 3.706761 4.215950 4.893304 3.677263 0.979420 1.559303 0.000000 2.701116 4.674565 4.793895 4.298396 5.141028 4.283097 4.221802 3.610877 5.207195 4.429441 4.231672 3.859667 3.963447 4.303453 5.224606 4.340730 2.653619 1.667751 3.090145 4.089091 3.967538 4.486290 4.450491 4.622536 3.287294 5.168164 4.967359 6.131776 2.772821 3.077900 3.242301 4.433562 5.169435 4.281086 2.783842 3.167948 1.817973 0.000000 1.750796 4.341270 4.359521 5.167686 5.960949 4.662219 4.720548 4.406348 5.592967 4.205198 4.220242 3.452803 3.604832 4.957463 5.855680 5.293658 3.277892 2.306497 3.824183 4.760429 4.571409 5.281213 5.394754 5.587425 3.954283 6.096576 5.896144 7.057314 3.103157 3.115661 3.715975 5.290761 5.960452 5.164374 3.349352 3.660425 2.386136 0.985053 0.000000 2.909322 4.575852 4.201378 4.540966 5.416054 3.974347 3.734382 3.908474 4.924999 4.138075 3.928810 3.300003 3.491349 3.569021 4.441293 4.175862 3.056529 2.184269 3.550045 3.868538 3.527778 4.249390 4.080504 4.274893 3.301046 5.005774 4.990201 5.954656 1.793336 2.198825 2.307973 4.796808 5.630534 4.637473 3.134831 3.270537 2.275890 0.982694 1.548577 0.000000 5.507804 7.442441 5.459478 6.447139 7.386093 6.392840 5.690187 6.279432 7.228260 6.738875 6.563685 5.002874 5.631469 4.386805 4.731367 5.279090 4.106265 4.011159 4.747806 2.549644 1.535343 3.017028 4.626198 4.276549 3.105859 4.384481 4.956994 5.036129 2.683858 3.393530 3.143538 5.835717 6.704109 6.075574 6.148508 6.212214 5.463368 4.170336 4.624142 3.439145 0.000000 5.836125 7.927366 5.519004 7.404309 8.344796 7.123819 6.425006 7.214940 7.962180 7.208962 7.134879 5.207893 5.948921 5.119330 5.374661 6.229569 4.834185 4.752036 5.550151 3.205952 2.218089 3.758397 5.549972 5.193371 3.818434 5.210259 5.814852 5.790470 3.248590 3.765879 3.784028 6.719238 7.560403 7.003610 7.006514 7.041420 6.282217 4.876215 5.192042 4.145117 0.961683 0.000000 0.974671 3.604507 2.545339 7.135703 7.886533 5.173825 5.286794 6.297758 6.061060 3.448555 3.970051 1.888342 2.276968 5.628900 6.357152 7.000732 5.356407 4.445045 6.024420 6.310984 5.816674 6.934568 6.920149 7.211357 5.743499 7.930848 7.904391 8.872284 3.415245 2.764156 4.124590 7.510560 8.223572 7.350701 4.984143 4.908760 4.168503 3.085139 2.286172 2.981882 5.287943 5.541549 0.000000 4.787642 6.482861 4.557290 6.139996 7.065674 5.552733 4.887332 5.841347 6.408258 5.763558 5.612409 4.065194 4.659403 3.720830 4.138830 5.015141 4.131645 3.801919 4.769402 3.110695 2.176555 3.544169 4.399788 4.255637 3.387538 4.734717 5.216070 5.481288 1.716980 2.413355 2.262614 5.893912 6.798782 5.990599 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0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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0.3447768 0.2144972 0.1878728 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 528 527 527 528 528 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55913467455 -1147.55913467 1 1.143869240407e+03 -5.597288273758e+03 1.855525945759e+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 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= 6.35D+01 1.05D+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= 2.17D+00 1.16D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.89D-02 1.11D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.11D-05 6.06D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.49D-08 1.58D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.06D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.70D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.054 -1.903 128.579 -0.006 2.270 123.115 156.774 -2.416 152.007 -0.200 3.052 149.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16941.400S Tue Nov 5 12:41:01 2024 -19.28218 -19.27045 -19.26377 -19.25516 -19.25475 -19.24888 -19.24881 -19.24782 -19.24527 -19.24249 -19.23463 -19.23262 -19.23099 -19.22911 -19.21945 -1.19032 -1.16085 -1.15228 -1.15127 -1.14326 -1.14124 -1.13964 -1.13546 -1.13446 -1.12572 -1.12142 -1.11794 -1.11550 -1.11072 -1.10253 -0.70178 -0.68649 -0.68400 -0.67482 -0.67402 -0.67073 -0.66554 -0.66515 -0.66301 -0.66171 -0.65550 -0.65026 -0.64583 -0.64324 -0.63993 -0.63503 -0.57277 -0.55957 -0.55563 -0.55390 -0.54390 -0.53619 -0.53437 -0.52025 -0.51509 -0.50895 -0.50192 -0.49525 -0.49101 -0.48945 -0.47593 -0.46554 -0.46176 -0.45497 -0.45022 -0.44868 -0.44800 -0.44724 -0.44441 -0.44262 -0.43455 -0.43109 -0.43036 -0.42293 -0.41859 -0.12144 -0.10224 -0.08537 -0.08032 -0.07032 -0.05943 -0.05646 -0.05209 -0.03994 -0.03379 -0.02123 -0.01419 -0.00620 -0.00478 0.00049 0.00424 0.00655 0.00985 0.01361 0.02612 0.02735 0.03319 0.03939 0.04178 0.04654 0.05105 0.05795 0.05974 0.06475 0.06675 0.07249 0.07819 0.07969 0.08200 0.08671 0.08976 0.09035 0.09504 0.10289 0.10730 0.10781 0.11259 0.11325 0.12239 0.12637 0.13182 0.13212 0.13385 0.13836 0.14239 0.14440 0.14701 0.14907 0.15446 0.16032 0.16321 0.16576 0.16710 0.16923 0.17332 0.17833 0.18119 0.18336 0.18462 0.18799 0.19170 0.19624 0.19934 0.20321 0.20909 0.21591 0.21941 0.22731 0.24146 0.24482 0.25949 0.26238 0.27792 0.28523 0.28561 0.29460 0.31464 0.32648 0.33794 0.33936 0.34692 0.34802 0.35405 0.36501 0.38505 0.39688 0.40427 0.40616 0.41227 0.42320 0.42375 0.43555 0.44328 0.44523 0.45033 0.45424 0.46399 0.47228 0.48326 0.48682 0.49218 0.49828 0.50482 0.51000 0.51147 0.51891 0.52438 0.52873 0.54186 0.54710 0.54878 0.55279 0.56486 0.58387 0.58637 0.59129 0.61940 0.79657 0.81539 0.83766 0.84455 0.84844 0.85444 0.85830 0.86568 0.86932 0.87441 0.88418 0.88752 0.89248 0.89749 0.91424 0.91941 0.91984 0.92777 0.93366 0.93536 0.93579 0.94426 0.94577 0.95039 0.95254 0.95829 0.96905 0.97474 0.97707 0.98247 0.98544 0.98848 0.99455 1.00271 1.00419 1.01213 1.01596 1.02164 1.02361 1.02693 1.04342 1.05383 1.06370 1.07725 1.08861 1.09840 1.12582 1.13464 1.14274 1.14745 1.15612 1.16507 1.16782 1.18443 1.18626 1.19820 1.20482 1.20983 1.21313 1.22252 1.22785 1.23521 1.23924 1.24193 1.25516 1.27184 1.27654 1.28146 1.28274 1.29155 1.29614 1.31147 1.31348 1.31746 1.32974 1.34491 1.35055 1.36547 1.36752 1.37926 1.38544 1.40065 1.40588 1.40958 1.41642 1.42263 1.43621 1.44115 1.44631 1.45224 1.46672 1.47146 1.47754 1.48637 1.49322 1.49783 1.51656 1.51958 1.53741 1.54961 1.55292 1.56936 1.57728 1.58179 1.60145 1.61705 1.62398 1.63248 1.63843 1.65106 1.65231 1.67756 1.68093 1.69268 1.71383 1.71506 1.73559 1.75018 1.76011 1.78271 1.82596 1.89804 1.90534 1.91331 1.91715 1.91999 1.92299 1.93173 1.93442 1.94149 2.02568 2.09063 2.10564 2.12913 2.13693 2.14594 2.15191 2.16088 2.16869 2.17299 2.17975 2.19170 2.20935 2.21481 2.21899 2.24036 2.25174 2.25192 2.26518 2.27430 2.28713 2.32540 2.33558 2.36194 2.37367 2.38730 2.41441 2.42160 2.43079 2.44025 2.45020 2.46038 2.47917 2.53846 2.54228 2.55792 2.56093 2.57495 2.58361 2.59411 2.59778 2.61596 2.63588 2.63956 2.65447 2.66690 2.68818 2.70004 2.72271 2.72928 2.74202 2.74973 2.77315 2.80665 2.95001 2.95755 2.96085 2.97094 2.98440 2.98538 2.99169 2.99516 3.00686 3.01139 3.01692 3.01912 3.02266 3.03166 3.03682 3.04041 3.04379 3.05170 3.05581 3.05842 3.06584 3.06797 3.07333 3.07947 3.09387 3.09770 3.10731 3.14703 3.16205 3.16285 3.17169 3.17605 3.18129 3.19003 3.19405 3.19692 3.19896 3.21051 3.21427 3.22976 3.23291 3.24355 3.26235 3.27086 3.49790 3.56306 3.57699 3.58626 3.59079 3.59693 3.60888 3.61600 3.62003 3.62619 3.62920 3.64433 3.65704 3.66432 3.68306 3.73439 3.75381 3.77044 3.77471 3.78420 3.78971 3.79610 3.80483 3.80941 3.81105 3.81761 3.82353 3.83393 3.84179 3.84602 3.88192 4.84045 4.85943 4.87168 4.88445 4.88890 4.90172 4.91182 4.91588 4.92085 4.93409 4.93521 4.94339 4.98971 5.01761 5.02524 5.19660 5.24123 5.25730 5.26368 5.29571 5.30185 5.31460 5.32542 5.34803 5.35285 5.37444 5.38450 5.42329 5.45978 5.51575 5.53786 5.54020 5.55070 5.55728 5.56593 5.56943 5.57488 5.58284 5.59347 5.60456 5.61794 5.62066 5.63705 5.65684 5.78459 49.75424 49.77215 49.77698 49.77836 49.78600 49.79204 49.79687 49.80147 49.80274 49.81579 49.81983 49.82663 49.83599 49.83963 49.86136 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 -0.665130 0.284601 0.316230 -0.783282 0.319456 -0.699028 0.373555 0.441997 0.304368 -0.659594 0.391624 -0.750506 0.434684 -0.750206 0.315214 0.361559 -0.682476 0.444136 0.360601 -0.645214 0.511641 0.395359 -0.688701 0.366200 0.496232 -0.698946 0.367295 0.329621 -0.817189 0.428679 0.401641 -0.736984 0.334274 0.403995 -0.691333 0.369751 0.372144 -0.839915 0.453611 0.392618 -0.712671 0.316479 0.352715 0.416428 0.319785 0.444684 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 0.007370 -0.021829 -0.021105 0.016632 0.000408 0.009691 0.122260 0.758019 0.039057 -0.002030 0.013131 0.001284 0.050562 0.006314 0.020236 1.00000 -3.76929390e-01 3.70185006e-01 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140.2680 150.9149 164.6377 177.4848 186.4123 188.7820 196.8717 202.0885 206.1790 213.2667 228.5256 234.2333 242.3418 243.3691 251.3928 258.6643 262.3011 285.6515 290.6712 313.6188 338.4025 341.3217 346.9063 356.8161 360.9640 373.0667 376.1542 380.9533 398.8157 402.9549 458.6850 462.9406 468.0882 474.1259 486.9313 532.6329 540.8309 541.6200 547.9231 580.0465 590.6819 600.8604 615.0006 631.9324 658.2568 663.6394 671.4912 679.6991 704.0925 739.0675 748.6062 759.3444 766.9373 793.6898 828.5585 850.1891 871.1940 887.9897 910.9568 916.7734 945.2533 950.6413 996.3504 1024.3010 1043.6671 1108.0596 1122.1029 1332.6293 1481.6159 1632.3428 1638.5492 1639.0192 1647.5315 1650.7310 1662.1347 1664.9770 1667.6456 1678.1050 1693.7594 1702.4573 1714.3957 1721.6170 1749.0770 1759.4997 1862.4740 2872.0358 2969.3936 3160.3627 3223.8786 3254.4233 3291.7392 3354.7623 3378.0786 3411.5549 3432.7667 3447.9338 3469.1326 3519.5179 3545.7640 3555.2816 3561.2153 3586.4469 3598.8505 3627.9281 3665.6627 3727.2954 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF132/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF132 gas 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 1450.3805426036 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) -0.0465896854 0.000000 3.934156 0.000000 3.515160 3.734580 0.000000 6.804774 6.856710 8.255642 0.000000 7.543586 7.267857 8.983807 0.963274 0.000000 5.394503 3.250460 5.158944 4.497977 4.839273 0.000000 5.571910 3.911286 5.079384 4.399277 4.843017 0.984826 0.000000 5.966113 5.893413 7.472350 1.008684 1.589060 3.757947 3.800009 0.000000 6.289949 3.715076 5.900069 4.845951 5.017904 0.963632 1.564934 4.186959 0.000000 3.935897 0.962344 3.142886 6.643758 7.120369 2.788412 3.267437 5.733044 3.341636 0.000000 4.349119 1.560467 3.792245 5.855998 6.289518 1.815515 2.376722 4.976165 2.388216 0.977951 0.000000 2.801913 3.244047 0.963167 7.342588 8.075883 4.470237 4.416928 6.546878 5.284775 2.650248 3.192095 0.000000 3.055967 2.299347 1.573468 7.060073 7.710016 3.767383 3.876639 6.208622 4.518885 1.663407 2.289934 0.993679 0.000000 5.969648 5.249501 5.238845 4.565783 5.186149 2.734904 1.764961 4.245545 3.253281 4.461947 3.766599 4.644603 4.458483 0.000000 6.780065 5.871369 5.637599 5.298620 5.856702 3.356072 2.379883 5.073361 3.685995 5.029644 4.362574 5.174740 5.010924 0.963662 0.000000 6.890610 6.887564 7.633955 1.852782 2.502965 4.146225 3.651738 2.233418 4.534139 6.426455 5.614820 6.809657 6.629835 3.186155 3.768955 0.000000 4.848446 7.309845 7.056642 4.311115 5.198180 6.360936 6.099120 4.172779 7.197301 7.043043 6.740923 6.205184 6.490980 5.646810 6.460600 4.424135 0.000000 3.940578 6.327550 6.199923 4.152445 5.049434 5.575044 5.385074 3.791520 6.445791 6.081765 5.817208 5.318581 5.554958 5.113456 5.983594 4.282410 0.995433 0.000000 5.492621 7.573942 7.702776 3.604065 4.438322 6.328383 6.093614 3.617164 7.087567 7.339273 6.928262 6.813664 6.986650 5.713174 6.529020 3.948798 0.977742 1.595476 0.000000 6.129922 8.424424 7.300178 5.391901 6.316264 7.076819 6.494862 5.483333 7.888370 7.905058 7.579802 6.619133 7.091399 5.394019 5.934327 4.650097 2.433535 2.958756 2.870982 0.000000 5.781644 7.990764 6.532970 5.747313 6.693454 6.746053 6.107797 5.727023 7.578743 7.397489 7.126991 5.924263 6.461994 4.904125 5.383599 4.796864 2.978832 3.214034 3.548428 1.016461 0.000000 6.768626 8.693878 7.812805 4.935884 5.816131 6.985083 6.353875 5.186590 7.720968 8.151660 7.716477 7.108709 7.488652 5.177985 5.660286 4.064655 2.830427 3.386423 2.950342 0.989291 1.643610 0.000000 6.921294 6.988598 7.301036 2.808604 3.476467 4.242521 3.553290 3.075215 4.673367 6.410926 5.636675 6.542208 6.447846 2.630885 3.091897 0.976043 4.559852 4.428215 4.246843 4.308995 4.305264 3.704128 0.000000 7.168892 7.689372 7.695636 3.166562 3.891218 5.118615 4.419412 3.570686 5.608207 7.107381 6.395838 6.944082 6.971263 3.323224 3.727920 1.553588 4.201447 4.269569 3.886261 3.622614 3.732774 2.894207 0.970038 0.000000 5.423432 7.840661 7.066129 4.822925 5.752247 6.669682 6.221005 4.815976 7.506478 7.424648 7.112514 6.300081 6.703878 5.397605 6.081812 4.430910 1.326710 1.932050 1.886693 1.109396 1.758297 1.679942 4.299655 3.750875 0.000000 7.739256 9.064935 8.759644 4.033435 4.765471 6.843304 6.215932 4.582717 7.420257 8.545364 7.937559 7.998240 8.193264 5.117800 5.542731 3.128012 3.645143 4.166800 3.277862 2.683392 3.254531 1.731564 2.912995 1.982212 2.967306 0.000000 7.603374 8.964691 8.976706 3.467035 4.166802 6.812889 6.305134 4.074096 7.383493 8.538184 7.918541 8.153945 8.290032 5.452067 5.991367 3.028644 3.275885 3.850685 2.685202 3.006549 3.724906 2.215627 3.123820 2.352644 2.942887 0.983968 0.000000 8.692747 9.974250 9.625421 4.683430 5.304872 7.633267 6.972806 5.344133 8.151632 9.435737 8.803136 8.889959 9.092865 5.802180 6.116994 3.761889 4.504374 5.093477 4.104024 3.349411 3.927320 2.373850 3.522478 2.582427 3.773945 0.963962 1.571858 0.000000 3.821818 4.800866 3.414754 5.538957 6.394707 4.004109 3.459415 5.014294 4.895673 4.064815 3.898254 2.746103 3.114168 2.765291 3.385085 4.595179 4.386916 3.716168 4.910565 4.224452 3.506485 4.543933 4.138741 4.366373 4.118147 5.368183 5.662680 6.217966 0.000000 3.371071 4.202181 2.434121 6.215184 7.030447 4.041847 3.646485 5.579335 4.928881 3.453430 3.500076 1.787081 2.255608 3.294723 3.857092 5.398994 5.047515 4.279100 5.623063 5.071638 4.332645 5.470067 4.997940 5.302538 4.900841 6.336738 6.594032 7.195822 0.982707 0.000000 4.538816 4.771429 3.845100 5.187751 5.983503 3.384521 2.685830 4.708355 4.201156 3.965152 3.605143 3.214577 3.341843 1.803947 2.418433 4.064830 4.824017 4.187476 5.186030 4.586100 3.917342 4.703939 3.545729 3.923683 4.541419 5.237649 5.569480 6.045006 0.980377 1.588682 0.000000 7.028459 8.414607 8.982729 2.673179 3.307799 6.557045 6.299062 3.186143 7.130084 8.172038 7.573039 8.075272 8.101749 5.925937 6.651380 3.261205 2.801973 3.287149 1.859876 3.855193 4.609973 3.428419 3.790059 3.399349 3.241650 2.737284 1.797436 3.342327 5.966561 6.772197 5.957127 0.000000 7.667032 9.119317 9.826630 3.217416 3.646660 7.338667 7.145543 3.777196 7.873680 8.943720 8.351017 8.907400 8.920316 6.856233 7.581054 4.075675 3.395849 3.954043 2.436896 4.572505 5.406729 4.169813 4.669886 4.277466 3.938194 3.440982 2.459913 3.874404 6.886462 7.667518 6.901689 0.963827 0.000000 6.902129 7.837188 8.739467 1.699732 2.326432 5.819141 5.623513 2.289057 6.321177 7.617500 6.950933 7.816039 7.727151 5.438627 6.181705 2.622239 3.266510 3.480228 2.368275 4.418813 5.029014 3.967691 3.340798 3.192425 3.792813 3.127448 2.289226 3.766312 5.802835 6.571891 5.674333 0.992247 1.576528 0.000000 4.678293 4.371906 6.223916 2.594230 3.077222 2.854907 3.166977 1.590319 3.461926 4.304058 3.642822 5.292696 4.860029 4.041787 4.958585 3.300168 4.324382 3.615550 4.078699 5.823618 5.871966 5.768217 3.873835 4.464868 5.074347 5.586375 5.188040 6.453086 4.339537 4.660197 4.146011 4.313263 4.939206 3.586074 0.000000 4.780300 3.757620 5.780926 3.122115 3.529658 1.895315 2.326307 2.186763 2.509430 3.606425 2.832361 4.900445 4.349691 3.499754 4.370539 3.440276 5.016273 4.254644 4.853240 6.250017 6.158799 6.180152 3.877755 4.612825 5.613096 6.000561 5.730212 6.851038 4.121359 4.346645 3.780360 5.076912 5.763796 4.322781 0.973319 0.000000 3.816141 4.226645 5.608211 3.090164 3.753188 3.194799 3.388295 2.173467 3.975010 4.115851 3.615813 4.652025 4.358050 4.024756 4.983951 3.572285 3.628075 2.807959 3.568768 5.197839 5.203246 5.287057 3.992626 4.449424 4.401224 5.390633 5.036593 6.314149 3.700192 4.003811 3.706761 4.215950 4.893304 3.677263 0.979420 1.559303 0.000000 2.701116 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3.270537 2.275890 0.982694 1.548577 0.000000 5.507804 7.442441 5.459478 6.447139 7.386093 6.392840 5.690187 6.279432 7.228260 6.738875 6.563685 5.002874 5.631469 4.386805 4.731367 5.279090 4.106265 4.011159 4.747806 2.549644 1.535343 3.017028 4.626198 4.276549 3.105859 4.384481 4.956994 5.036129 2.683858 3.393530 3.143538 5.835717 6.704109 6.075574 6.148508 6.212214 5.463368 4.170336 4.624142 3.439145 0.000000 5.836125 7.927366 5.519004 7.404309 8.344796 7.123819 6.425006 7.214940 7.962180 7.208962 7.134879 5.207893 5.948921 5.119330 5.374661 6.229569 4.834185 4.752036 5.550151 3.205952 2.218089 3.758397 5.549972 5.193371 3.818434 5.210259 5.814852 5.790470 3.248590 3.765879 3.784028 6.719238 7.560403 7.003610 7.006514 7.041420 6.282217 4.876215 5.192042 4.145117 0.961683 0.000000 0.974671 3.604507 2.545339 7.135703 7.886533 5.173825 5.286794 6.297758 6.061060 3.448555 3.970051 1.888342 2.276968 5.628900 6.357152 7.000732 5.356407 4.445045 6.024420 6.310984 5.816674 6.934568 6.920149 7.211357 5.743499 7.930848 7.904391 8.872284 3.415245 2.764156 4.124590 7.510560 8.223572 7.350701 4.984143 4.908760 4.168503 3.085139 2.286172 2.981882 5.287943 5.541549 0.000000 4.787642 6.482861 4.557290 6.139996 7.065674 5.552733 4.887332 5.841347 6.408258 5.763558 5.612409 4.065194 4.659403 3.720830 4.138830 5.015141 4.131645 3.801919 4.769402 3.110695 2.176555 3.544169 4.399788 4.255637 3.387538 4.734717 5.216070 5.481288 1.716980 2.413355 2.262614 5.893912 6.798782 5.990599 5.515507 5.485362 4.825352 3.577044 3.981557 2.727728 0.986647 1.585545 4.485133 0.000000 0.961420 4.635329 3.987136 7.605905 8.343579 6.339072 6.530892 6.784278 7.222303 4.721365 5.221124 3.439299 3.784967 6.896553 7.692475 7.755148 5.296288 4.470119 5.996839 6.606572 6.283312 7.326259 7.790525 7.980298 5.890000 8.401762 8.247712 9.344890 4.621048 4.147399 5.402728 7.630001 8.208970 7.580780 5.525132 5.685841 4.655413 3.468920 2.495544 3.739885 6.040176 6.265180 1.566028 5.400098 0.000000 6.256761 5.874622 5.987661 3.820912 4.470683 3.181819 2.295527 3.674538 3.675569 5.168889 4.426358 5.315771 5.176199 0.998948 1.574718 2.265710 5.130156 4.727478 5.075221 4.844168 4.503385 4.490761 1.634608 2.354128 4.856571 4.217588 4.534907 4.882391 3.114525 3.836009 2.282060 5.085765 6.010259 4.608965 3.825454 3.474317 3.858654 4.210574 5.008004 3.584092 4.281140 5.115260 6.051247 3.777030 7.173046 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:2.8803,-1.7657,2.2927;4.7359,1.4168,.912;4.6227,-1.9226,-.7562;-1.9875,2.7604,.8349;-2.1662,3.6915,1.005;2.2226,2.6441,-.7441;1.7224,2.1877,-1.4592;-1.038,2.5787,1.1229;2.4058,3.5369,-1.0572;4.4001,1.1025,.0667;3.6797,1.7081,-.1991;3.9024,-1.4746,-.2999;4.1773,-.5271,-.1817;.7222,1.1321,-2.4595;.7746,1.2227,-3.4174;-1.8816,2.0719,-.882;-1.933,-1.4387,1.8099;-.9795,-1.1539,1.7862;-2.483,-.6387,1.9259;-2.6406,-2.4755,-.2749;-1.8597,-2.7249,-.8759;-3.1885,-1.7729,-.7047;-1.7586,1.5057,-1.6675;-2.4916,.8704,-1.6553;-2.2928,-2.0507,.6891;-3.9736,-.2521,-.9677;-4.0841,.1545,-.0785;-4.8258,-.2081,-1.416;1.3014,-1.2318,-1.1466;2.2602,-1.3895,-.9995;1.2077,-.4362,-1.7118;-3.6302,.7751,1.5462;-4.2772,.982,2.23;-3.0843,1.5903,1.3979;.4582,2.1458,1.4442;1.1143,2.4093,.7753;.5662,1.1796,1.562;.5721,-.6356,1.4613;1.3188,-1.0511,1.9513;.7708,-.8331,.5194;-.6367,-2.9812,-1.768;-.3758,-3.8535,-2.0776;3.3944,-1.8815,1.4728;.1745,-2.446,-1.598;3.1476,-2.4526,2.9099;-.2372,1.2581,-2.2113; 0.3447768 0.2144972 0.1878728 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 528 527 527 528 528 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55913467457 -1147.55913467 1 1.143869250813e+03 -5.597288277160e+03 1.855525938755e+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. PT137.100S Tue Nov 5 12:41:18 2024 -19.28218 -19.27045 -19.26377 -19.25516 -19.25475 -19.24888 -19.24881 -19.24782 -19.24527 -19.24249 -19.23463 -19.23262 -19.23099 -19.22911 -19.21945 -1.19032 -1.16085 -1.15228 -1.15127 -1.14326 -1.14124 -1.13964 -1.13546 -1.13446 -1.12572 -1.12142 -1.11794 -1.11550 -1.11072 -1.10253 -0.70178 -0.68649 -0.68400 -0.67482 -0.67402 -0.67073 -0.66554 -0.66515 -0.66301 -0.66171 -0.65550 -0.65026 -0.64583 -0.64324 -0.63993 -0.63503 -0.57277 -0.55957 -0.55563 -0.55390 -0.54390 -0.53619 -0.53437 -0.52025 -0.51509 -0.50895 -0.50192 -0.49525 -0.49101 -0.48945 -0.47593 -0.46554 -0.46176 -0.45497 -0.45022 -0.44868 -0.44800 -0.44724 -0.44441 -0.44262 -0.43455 -0.43109 -0.43036 -0.42293 -0.41859 -0.12144 -0.10224 -0.08537 -0.08032 -0.07032 -0.05943 -0.05646 -0.05209 -0.03994 -0.03379 -0.02123 -0.01419 -0.00620 -0.00478 0.00049 0.00424 0.00655 0.00985 0.01361 0.02612 0.02735 0.03319 0.03939 0.04178 0.04654 0.05105 0.05795 0.05974 0.06475 0.06675 0.07249 0.07819 0.07969 0.08200 0.08671 0.08976 0.09035 0.09504 0.10289 0.10730 0.10781 0.11259 0.11325 0.12239 0.12637 0.13182 0.13212 0.13385 0.13836 0.14239 0.14440 0.14701 0.14907 0.15446 0.16032 0.16321 0.16576 0.16710 0.16923 0.17332 0.17833 0.18119 0.18336 0.18462 0.18799 0.19170 0.19624 0.19934 0.20321 0.20909 0.21591 0.21941 0.22731 0.24146 0.24482 0.25949 0.26238 0.27792 0.28523 0.28561 0.29460 0.31464 0.32648 0.33794 0.33936 0.34692 0.34802 0.35405 0.36501 0.38505 0.39688 0.40427 0.40616 0.41227 0.42320 0.42375 0.43555 0.44328 0.44523 0.45033 0.45424 0.46399 0.47228 0.48326 0.48682 0.49218 0.49828 0.50482 0.51000 0.51147 0.51891 0.52438 0.52873 0.54186 0.54710 0.54878 0.55279 0.56486 0.58387 0.58637 0.59129 0.61940 0.79657 0.81539 0.83766 0.84455 0.84844 0.85444 0.85829 0.86568 0.86932 0.87441 0.88418 0.88752 0.89248 0.89749 0.91424 0.91941 0.91984 0.92777 0.93366 0.93536 0.93579 0.94426 0.94577 0.95039 0.95254 0.95829 0.96905 0.97474 0.97707 0.98247 0.98544 0.98848 0.99455 1.00271 1.00419 1.01213 1.01596 1.02164 1.02361 1.02693 1.04342 1.05383 1.06370 1.07725 1.08861 1.09840 1.12582 1.13464 1.14274 1.14745 1.15612 1.16507 1.16782 1.18443 1.18626 1.19820 1.20482 1.20983 1.21313 1.22252 1.22785 1.23521 1.23924 1.24193 1.25516 1.27184 1.27654 1.28146 1.28274 1.29155 1.29614 1.31147 1.31348 1.31746 1.32974 1.34491 1.35055 1.36547 1.36752 1.37926 1.38544 1.40065 1.40588 1.40958 1.41642 1.42263 1.43621 1.44115 1.44631 1.45224 1.46672 1.47146 1.47754 1.48637 1.49322 1.49783 1.51656 1.51958 1.53741 1.54961 1.55292 1.56936 1.57728 1.58179 1.60145 1.61705 1.62398 1.63248 1.63843 1.65106 1.65231 1.67756 1.68093 1.69268 1.71383 1.71506 1.73559 1.75018 1.76011 1.78271 1.82596 1.89804 1.90534 1.91331 1.91715 1.91999 1.92299 1.93173 1.93442 1.94149 2.02568 2.09063 2.10564 2.12913 2.13693 2.14594 2.15191 2.16088 2.16869 2.17299 2.17975 2.19170 2.20935 2.21481 2.21899 2.24036 2.25174 2.25192 2.26518 2.27430 2.28713 2.32540 2.33558 2.36194 2.37367 2.38730 2.41441 2.42160 2.43079 2.44025 2.45020 2.46038 2.47917 2.53846 2.54228 2.55792 2.56093 2.57495 2.58361 2.59411 2.59778 2.61596 2.63588 2.63956 2.65447 2.66690 2.68818 2.70004 2.72271 2.72928 2.74202 2.74973 2.77315 2.80665 2.95001 2.95755 2.96085 2.97094 2.98440 2.98538 2.99169 2.99516 3.00686 3.01139 3.01692 3.01912 3.02266 3.03166 3.03682 3.04041 3.04379 3.05170 3.05581 3.05842 3.06584 3.06797 3.07333 3.07947 3.09387 3.09770 3.10731 3.14703 3.16205 3.16285 3.17169 3.17605 3.18129 3.19003 3.19405 3.19692 3.19896 3.21051 3.21427 3.22976 3.23291 3.24355 3.26235 3.27086 3.49790 3.56306 3.57699 3.58626 3.59079 3.59693 3.60888 3.61600 3.62003 3.62619 3.62920 3.64433 3.65704 3.66432 3.68306 3.73439 3.75381 3.77044 3.77471 3.78420 3.78971 3.79610 3.80483 3.80941 3.81105 3.81761 3.82353 3.83393 3.84179 3.84602 3.88192 4.84044 4.85943 4.87168 4.88445 4.88890 4.90172 4.91182 4.91588 4.92085 4.93409 4.93521 4.94339 4.98971 5.01761 5.02524 5.19660 5.24123 5.25730 5.26368 5.29571 5.30185 5.31460 5.32542 5.34803 5.35285 5.37444 5.38450 5.42329 5.45978 5.51575 5.53786 5.54020 5.55070 5.55728 5.56593 5.56943 5.57488 5.58284 5.59347 5.60456 5.61794 5.62066 5.63705 5.65684 5.78459 49.75424 49.77215 49.77698 49.77836 49.78600 49.79204 49.79687 49.80147 49.80274 49.81579 49.81983 49.82663 49.83599 49.83963 49.86136 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 -0.665130 0.284601 0.316230 -0.783282 0.319456 -0.699028 0.373555 0.441997 0.304368 -0.659594 0.391624 -0.750507 0.434684 -0.750206 0.315214 0.361559 -0.682476 0.444136 0.360601 -0.645214 0.511641 0.395360 -0.688701 0.366200 0.496232 -0.698946 0.367295 0.329621 -0.817189 0.428679 0.401641 -0.736985 0.334274 0.403995 -0.691333 0.369751 0.372144 -0.839916 0.453611 0.392618 -0.712671 0.316479 0.352715 0.416428 0.319785 0.444684 1.00000 -0.9581 0.9409 -2.2720 2.6391 -28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255 27.1776 -3.8915 -23.2861 -12.7094 -3.3626 3.2255 -66.3961 25.7211 -27.0156 49.2987 3.7544 30.2836 5.6870 -8.7942 -21.8428 -43.0321 -2465.2966 -1409.3944 -1113.8641 -280.6113 98.5674 -100.3546 91.8927 -40.0103 -74.7254 -733.0469 -638.5628 -437.6865 94.6110 -24.4945 -78.1777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF132 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5591347 RMSD=2.124e-09 Dipole=0.5995225,-0.6428017,0.5526938 Quadrupole=19.3007449,-11.920248,-7.3804969,-0.616679,-11.5285292,6.453411 PG=C01 [X(H31O15)] 0 -3.514856026 1.867546156 -0.8450537189 0 -2.8099788726 3.0336986851 2.8455859724 0 -4.6983372132 -0.0349603384 1.8634867462 0 3.2189631563 1.4011325749 0.0169728273 0 3.9320451785 1.9530464833 0.3557984175 0 0.0397221914 1.5101409337 3.1969629047 0 0.195426286 0.5430393593 3.095208641 0 2.3493876386 1.8547075557 0.252666473 0 0.4907599186 1.7825070019 4.0037887237 0 -2.6798094846 2.0919287037 2.9946902682 0 -1.7197191812 1.9503829489 3.1154330814 0 -3.8988952065 0.3130032158 1.4542130785 0 -3.5199216418 0.9848338355 2.080647192 0 0.3799687196 -1.1247811791 2.5480291914 0 0.477573429 -1.8172167602 3.2110905154 0 2.8455864728 -0.2723985001 0.7188876292 0 0.4349819915 0.0354385369 -2.9780295963 0 -0.1160389396 0.4834829111 -2.28052099 0 1.3550831548 0.3525405108 -2.8840084513 0 0.4975007084 -2.3809331955 -2.6963682075 0 -0.210631867 -2.7209707702 -2.0512986415 0 1.4001924585 -2.5441958029 -2.3259763161 0 2.4583323743 -1.1418602144 0.9350603648 0 2.6186198926 -1.7046437968 0.1613963594 0 0.4182061465 -1.2846852911 -2.8470712768 0 2.9895813948 -2.2357256365 -1.7119705864 0 3.2574418528 -1.362023545 -2.0767838295 0 3.7105758828 -2.8538592089 -1.8771978726 0 -1.6733343156 -1.1057655425 0.6958904334 0 -2.5230457284 -0.7480871768 1.0361412241 0 -1.0497652271 -1.1755995218 1.4491652502 0 3.1650502676 0.3921174008 -2.4578745895 0 3.7363394142 0.8207345096 -3.105082222 0 3.2740565592 0.8767038448 -1.5988943107 0 0.8974030083 2.3895328794 0.6198427497 0 0.6158239582 2.2169655881 1.5354205358 0 0.1922141165 2.0232125992 0.0473211551 0 -0.9537352065 1.0144788895 -0.9397368118 0 -1.8324839767 1.4394172226 -1.0722442847 0 -1.1525665144 0.2360736203 -0.3738400449 0 -1.2387400088 -3.1457645326 -0.9930819204 0 -1.96604826 -3.7500153446 -1.1684058165 0 -3.9148104389 1.3335096036 -0.1345436907 0 -1.5379010156 -2.4641506591 -0.3454881161 0 -4.2075200678 2.0925618092 -1.4726788687 0 1.1768836638 -1.186730418 1.948874756 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 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:-3.5149,1.8675,-.8451;-2.81,3.0337,2.8456;-4.6983,-.035,1.8635;3.219,1.4011,.017;3.932,1.953,.3558;.0397,1.5101,3.197;.1954,.543,3.0952;2.3494,1.8547,.2527;.4908,1.7825,4.0038;-2.6798,2.0919,2.9947;-1.7197,1.9504,3.1154;-3.8989,.313,1.4542;-3.5199,.9848,2.0806;.38,-1.1248,2.548;.4776,-1.8172,3.2111;2.8456,-.2724,.7189;.435,.0354,-2.978;-.116,.4835,-2.2805;1.3551,.3525,-2.884;.4975,-2.3809,-2.6964;-.2106,-2.721,-2.0513;1.4002,-2.5442,-2.326;2.4583,-1.1419,.9351;2.6186,-1.7046,.1614;.4182,-1.2847,-2.8471;2.9896,-2.2357,-1.712;3.2574,-1.362,-2.0768;3.7106,-2.8539,-1.8772;-1.6733,-1.1058,.6959;-2.523,-.7481,1.0361;-1.0498,-1.1756,1.4492;3.165,.3921,-2.4579;3.7363,.8207,-3.1051;3.2741,.8767,-1.5989;.8974,2.3895,.6198;.6158,2.217,1.5354;.1922,2.0232,.0473;-.9537,1.0145,-.9397;-1.8325,1.4394,-1.0722;-1.1526,.2361,-.3738;-1.2387,-3.1458,-.9931;-1.966,-3.75,-1.1684;-3.9148,1.3335,-.1345;-1.5379,-2.4642,-.3455;-4.2075,2.0926,-1.4727;1.1769,-1.1867,1.9489; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF132/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF132 gas 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 1450.3805426036 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) -0.0465896854 0.000000 3.934156 0.000000 3.515160 3.734580 0.000000 6.804774 6.856710 8.255642 0.000000 7.543586 7.267857 8.983807 0.963274 0.000000 5.394503 3.250460 5.158944 4.497977 4.839273 0.000000 5.571910 3.911286 5.079384 4.399277 4.843017 0.984826 0.000000 5.966113 5.893413 7.472350 1.008684 1.589060 3.757947 3.800009 0.000000 6.289949 3.715076 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5.987661 3.820912 4.470683 3.181819 2.295527 3.674538 3.675569 5.168889 4.426358 5.315771 5.176199 0.998948 1.574718 2.265710 5.130156 4.727478 5.075221 4.844168 4.503385 4.490761 1.634608 2.354128 4.856571 4.217588 4.534907 4.882391 3.114525 3.836009 2.282060 5.085765 6.010259 4.608965 3.825454 3.474317 3.858654 4.210574 5.008004 3.584092 4.281140 5.115260 6.051247 3.777030 7.173046 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:2.8803,-1.7657,2.2927;4.7359,1.4168,.912;4.6227,-1.9226,-.7562;-1.9875,2.7604,.8349;-2.1662,3.6915,1.005;2.2226,2.6441,-.7441;1.7224,2.1877,-1.4592;-1.038,2.5787,1.1229;2.4058,3.5369,-1.0572;4.4001,1.1025,.0667;3.6797,1.7081,-.1991;3.9024,-1.4746,-.2999;4.1773,-.5271,-.1817;.7222,1.1321,-2.4595;.7746,1.2227,-3.4174;-1.8816,2.0719,-.882;-1.933,-1.4387,1.8099;-.9795,-1.1539,1.7862;-2.483,-.6387,1.9259;-2.6406,-2.4755,-.2749;-1.8597,-2.7249,-.8759;-3.1885,-1.7729,-.7047;-1.7586,1.5057,-1.6675;-2.4916,.8704,-1.6553;-2.2928,-2.0507,.6891;-3.9736,-.2521,-.9677;-4.0841,.1545,-.0785;-4.8258,-.2081,-1.416;1.3014,-1.2318,-1.1466;2.2602,-1.3895,-.9995;1.2077,-.4362,-1.7118;-3.6302,.7751,1.5462;-4.2772,.982,2.23;-3.0843,1.5903,1.3979;.4582,2.1458,1.4442;1.1143,2.4093,.7753;.5662,1.1796,1.562;.5721,-.6356,1.4613;1.3188,-1.0511,1.9513;.7708,-.8331,.5194;-.6367,-2.9812,-1.768;-.3758,-3.8535,-2.0776;3.3944,-1.8815,1.4728;.1745,-2.446,-1.598;3.1476,-2.4526,2.9099;-.2372,1.2581,-2.2113; 0.3447768 0.2144972 0.1878728 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 528 527 527 528 528 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55913467457 -1147.55913467 1 1.143869250813e+03 -5.597288277160e+03 1.855525938755e+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. PT13045.800S Tue Nov 5 13:12:27 2024 -19.28218 -19.27045 -19.26377 -19.25516 -19.25475 -19.24888 -19.24881 -19.24782 -19.24527 -19.24249 -19.23463 -19.23262 -19.23099 -19.22911 -19.21945 -1.19032 -1.16085 -1.15228 -1.15127 -1.14326 -1.14124 -1.13964 -1.13546 -1.13446 -1.12572 -1.12142 -1.11794 -1.11550 -1.11072 -1.10253 -0.70178 -0.68649 -0.68400 -0.67482 -0.67402 -0.67073 -0.66554 -0.66515 -0.66301 -0.66171 -0.65550 -0.65026 -0.64583 -0.64324 -0.63993 -0.63503 -0.57277 -0.55957 -0.55563 -0.55390 -0.54390 -0.53619 -0.53437 -0.52025 -0.51509 -0.50895 -0.50192 -0.49525 -0.49101 -0.48945 -0.47593 -0.46554 -0.46176 -0.45497 -0.45022 -0.44868 -0.44800 -0.44724 -0.44441 -0.44262 -0.43455 -0.43109 -0.43036 -0.42293 -0.41859 -0.12144 -0.10224 -0.08537 -0.08032 -0.07032 -0.05943 -0.05646 -0.05209 -0.03994 -0.03379 -0.02123 -0.01419 -0.00620 -0.00478 0.00049 0.00424 0.00655 0.00985 0.01361 0.02612 0.02735 0.03319 0.03939 0.04178 0.04654 0.05105 0.05795 0.05974 0.06475 0.06675 0.07249 0.07819 0.07969 0.08200 0.08671 0.08976 0.09035 0.09504 0.10289 0.10730 0.10781 0.11259 0.11325 0.12239 0.12637 0.13182 0.13212 0.13385 0.13836 0.14239 0.14440 0.14701 0.14907 0.15446 0.16032 0.16321 0.16576 0.16710 0.16923 0.17332 0.17833 0.18119 0.18336 0.18462 0.18799 0.19170 0.19624 0.19934 0.20321 0.20909 0.21591 0.21941 0.22731 0.24146 0.24482 0.25949 0.26238 0.27792 0.28523 0.28561 0.29460 0.31464 0.32648 0.33794 0.33936 0.34692 0.34802 0.35405 0.36501 0.38505 0.39688 0.40427 0.40616 0.41227 0.42320 0.42375 0.43555 0.44328 0.44523 0.45033 0.45424 0.46399 0.47228 0.48326 0.48682 0.49218 0.49828 0.50482 0.51000 0.51147 0.51891 0.52438 0.52873 0.54186 0.54710 0.54878 0.55279 0.56486 0.58387 0.58637 0.59129 0.61940 0.79657 0.81539 0.83766 0.84455 0.84844 0.85444 0.85829 0.86568 0.86932 0.87441 0.88418 0.88752 0.89248 0.89749 0.91424 0.91941 0.91984 0.92777 0.93366 0.93536 0.93579 0.94426 0.94577 0.95039 0.95254 0.95829 0.96905 0.97474 0.97707 0.98247 0.98544 0.98848 0.99455 1.00271 1.00419 1.01213 1.01596 1.02164 1.02361 1.02693 1.04342 1.05383 1.06370 1.07725 1.08861 1.09840 1.12582 1.13464 1.14274 1.14745 1.15612 1.16507 1.16782 1.18443 1.18626 1.19820 1.20482 1.20983 1.21313 1.22252 1.22785 1.23521 1.23924 1.24193 1.25516 1.27184 1.27654 1.28146 1.28274 1.29155 1.29614 1.31147 1.31348 1.31746 1.32974 1.34491 1.35055 1.36547 1.36752 1.37926 1.38544 1.40065 1.40588 1.40958 1.41642 1.42263 1.43621 1.44115 1.44631 1.45224 1.46672 1.47146 1.47754 1.48637 1.49322 1.49783 1.51656 1.51958 1.53741 1.54961 1.55292 1.56936 1.57728 1.58179 1.60145 1.61705 1.62398 1.63248 1.63843 1.65106 1.65231 1.67756 1.68093 1.69268 1.71383 1.71506 1.73559 1.75018 1.76011 1.78271 1.82596 1.89804 1.90534 1.91331 1.91715 1.91999 1.92299 1.93173 1.93442 1.94149 2.02568 2.09063 2.10564 2.12913 2.13693 2.14594 2.15191 2.16088 2.16869 2.17299 2.17975 2.19170 2.20935 2.21481 2.21899 2.24036 2.25174 2.25192 2.26518 2.27430 2.28713 2.32540 2.33558 2.36194 2.37367 2.38730 2.41441 2.42160 2.43079 2.44025 2.45020 2.46038 2.47917 2.53846 2.54228 2.55792 2.56093 2.57495 2.58361 2.59411 2.59778 2.61596 2.63588 2.63956 2.65447 2.66690 2.68818 2.70004 2.72271 2.72928 2.74202 2.74973 2.77315 2.80665 2.95001 2.95755 2.96085 2.97094 2.98440 2.98538 2.99169 2.99516 3.00686 3.01139 3.01692 3.01912 3.02266 3.03166 3.03682 3.04041 3.04379 3.05170 3.05581 3.05842 3.06584 3.06797 3.07333 3.07947 3.09387 3.09770 3.10731 3.14703 3.16205 3.16285 3.17169 3.17605 3.18129 3.19003 3.19405 3.19692 3.19896 3.21051 3.21427 3.22976 3.23291 3.24355 3.26235 3.27086 3.49790 3.56306 3.57699 3.58626 3.59079 3.59693 3.60888 3.61600 3.62003 3.62619 3.62920 3.64433 3.65704 3.66432 3.68306 3.73439 3.75381 3.77044 3.77471 3.78420 3.78971 3.79610 3.80483 3.80941 3.81105 3.81761 3.82353 3.83393 3.84179 3.84602 3.88192 4.84044 4.85943 4.87168 4.88445 4.88890 4.90172 4.91182 4.91588 4.92085 4.93409 4.93521 4.94339 4.98971 5.01761 5.02524 5.19660 5.24123 5.25730 5.26368 5.29571 5.30185 5.31460 5.32542 5.34803 5.35285 5.37444 5.38450 5.42329 5.45978 5.51575 5.53786 5.54020 5.55070 5.55728 5.56593 5.56943 5.57488 5.58284 5.59347 5.60456 5.61794 5.62066 5.63705 5.65684 5.78459 49.75424 49.77215 49.77698 49.77836 49.78600 49.79204 49.79687 49.80147 49.80274 49.81579 49.81983 49.82663 49.83599 49.83963 49.86136 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 -0.665130 0.284601 0.316230 -0.783282 0.319456 -0.699028 0.373555 0.441997 0.304368 -0.659594 0.391624 -0.750507 0.434684 -0.750206 0.315214 0.361559 -0.682476 0.444136 0.360601 -0.645214 0.511641 0.395360 -0.688701 0.366200 0.496232 -0.698946 0.367295 0.329621 -0.817189 0.428679 0.401641 -0.736985 0.334274 0.403995 -0.691333 0.369751 0.372144 -0.839916 0.453611 0.392618 -0.712671 0.316479 0.352715 0.416428 0.319785 0.444684 1.00000 -0.9581 0.9409 -2.2720 2.6391 -28.4288 -59.4980 -78.8926 -12.7094 -3.3626 3.2255 27.1776 -3.8915 -23.2861 -12.7094 -3.3626 3.2255 -66.3961 25.7211 -27.0156 49.2987 3.7544 30.2836 5.6870 -8.7942 -21.8428 -43.0321 -2465.2966 -1409.3944 -1113.8641 -280.6113 98.5674 -100.3546 91.8927 -40.0103 -74.7254 -733.0469 -638.5628 -437.6865 94.6110 -24.4945 -78.1777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF132 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5591347 RMSD=2.124e-09 Dipole=0.5995225,-0.6428017,0.5526938 Quadrupole=19.3007449,-11.920248,-7.3804969,-0.616679,-11.5285292,6.453411 PG=C01 [X(H31O15)] 0 -3.514856026 1.867546156 -0.8450537189 0 -2.8099788726 3.0336986851 2.8455859724 0 -4.6983372132 -0.0349603384 1.8634867462 0 3.2189631563 1.4011325749 0.0169728273 0 3.9320451785 1.9530464833 0.3557984175 0 0.0397221914 1.5101409337 3.1969629047 0 0.195426286 0.5430393593 3.095208641 0 2.3493876386 1.8547075557 0.252666473 0 0.4907599186 1.7825070019 4.0037887237 0 -2.6798094846 2.0919287037 2.9946902682 0 -1.7197191812 1.9503829489 3.1154330814 0 -3.8988952065 0.3130032158 1.4542130785 0 -3.5199216418 0.9848338355 2.080647192 0 0.3799687196 -1.1247811791 2.5480291914 0 0.477573429 -1.8172167602 3.2110905154 0 2.8455864728 -0.2723985001 0.7188876292 0 0.4349819915 0.0354385369 -2.9780295963 0 -0.1160389396 0.4834829111 -2.28052099 0 1.3550831548 0.3525405108 -2.8840084513 0 0.4975007084 -2.3809331955 -2.6963682075 0 -0.210631867 -2.7209707702 -2.0512986415 0 1.4001924585 -2.5441958029 -2.3259763161 0 2.4583323743 -1.1418602144 0.9350603648 0 2.6186198926 -1.7046437968 0.1613963594 0 0.4182061465 -1.2846852911 -2.8470712768 0 2.9895813948 -2.2357256365 -1.7119705864 0 3.2574418528 -1.362023545 -2.0767838295 0 3.7105758828 -2.8538592089 -1.8771978726 0 -1.6733343156 -1.1057655425 0.6958904334 0 -2.5230457284 -0.7480871768 1.0361412241 0 -1.0497652271 -1.1755995218 1.4491652502 0 3.1650502676 0.3921174008 -2.4578745895 0 3.7363394142 0.8207345096 -3.105082222 0 3.2740565592 0.8767038448 -1.5988943107 0 0.8974030083 2.3895328794 0.6198427497 0 0.6158239582 2.2169655881 1.5354205358 0 0.1922141165 2.0232125992 0.0473211551 0 -0.9537352065 1.0144788895 -0.9397368118 0 -1.8324839767 1.4394172226 -1.0722442847 0 -1.1525665144 0.2360736203 -0.3738400449 0 -1.2387400088 -3.1457645326 -0.9930819204 0 -1.96604826 -3.7500153446 -1.1684058165 0 -3.9148104389 1.3335096036 -0.1345436907 0 -1.5379010156 -2.4641506591 -0.3454881161 0 -4.2075200678 2.0925618092 -1.4726788687 0 1.1768836638 -1.186730418 1.948874756 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 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:-3.5149,1.8675,-.8451;-2.81,3.0337,2.8456;-4.6983,-.035,1.8635;3.219,1.4011,.017;3.932,1.953,.3558;.0397,1.5101,3.197;.1954,.543,3.0952;2.3494,1.8547,.2527;.4908,1.7825,4.0038;-2.6798,2.0919,2.9947;-1.7197,1.9504,3.1154;-3.8989,.313,1.4542;-3.5199,.9848,2.0806;.38,-1.1248,2.548;.4776,-1.8172,3.2111;2.8456,-.2724,.7189;.435,.0354,-2.978;-.116,.4835,-2.2805;1.3551,.3525,-2.884;.4975,-2.3809,-2.6964;-.2106,-2.721,-2.0513;1.4002,-2.5442,-2.326;2.4583,-1.1419,.9351;2.6186,-1.7046,.1614;.4182,-1.2847,-2.8471;2.9896,-2.2357,-1.712;3.2574,-1.362,-2.0768;3.7106,-2.8539,-1.8772;-1.6733,-1.1058,.6959;-2.523,-.7481,1.0361;-1.0498,-1.1756,1.4492;3.165,.3921,-2.4579;3.7363,.8207,-3.1051;3.2741,.8767,-1.5989;.8974,2.3895,.6198;.6158,2.217,1.5354;.1922,2.0232,.0473;-.9537,1.0145,-.9397;-1.8325,1.4394,-1.0722;-1.1526,.2361,-.3738;-1.2387,-3.1458,-.9931;-1.966,-3.75,-1.1684;-3.9148,1.3335,-.1345;-1.5379,-2.4642,-.3455;-4.2075,2.0926,-1.4727;1.1769,-1.1867,1.9489; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF132/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF132 gas 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 1450.3805426036 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) -0.0465896854 0.000000 3.934156 0.000000 3.515160 3.734580 0.000000 6.804774 6.856710 8.255642 0.000000 7.543586 7.267857 8.983807 0.963274 0.000000 5.394503 3.250460 5.158944 4.497977 4.839273 0.000000 5.571910 3.911286 5.079384 4.399277 4.843017 0.984826 0.000000 5.966113 5.893413 7.472350 1.008684 1.589060 3.757947 3.800009 0.000000 6.289949 3.715076 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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:2.8803,-1.7657,2.2927;4.7359,1.4168,.912;4.6227,-1.9226,-.7562;-1.9875,2.7604,.8349;-2.1662,3.6915,1.005;2.2226,2.6441,-.7441;1.7224,2.1877,-1.4592;-1.038,2.5787,1.1229;2.4058,3.5369,-1.0572;4.4001,1.1025,.0667;3.6797,1.7081,-.1991;3.9024,-1.4746,-.2999;4.1773,-.5271,-.1817;.7222,1.1321,-2.4595;.7746,1.2227,-3.4174;-1.8816,2.0719,-.882;-1.933,-1.4387,1.8099;-.9795,-1.1539,1.7862;-2.483,-.6387,1.9259;-2.6406,-2.4755,-.2749;-1.8597,-2.7249,-.8759;-3.1885,-1.7729,-.7047;-1.7586,1.5057,-1.6675;-2.4916,.8704,-1.6553;-2.2928,-2.0507,.6891;-3.9736,-.2521,-.9677;-4.0841,.1545,-.0785;-4.8258,-.2081,-1.416;1.3014,-1.2318,-1.1466;2.2602,-1.3895,-.9995;1.2077,-.4362,-1.7118;-3.6302,.7751,1.5462;-4.2772,.982,2.23;-3.0843,1.5903,1.3979;.4582,2.1458,1.4442;1.1143,2.4093,.7753;.5662,1.1796,1.562;.5721,-.6356,1.4613;1.3188,-1.0511,1.9513;.7708,-.8331,.5194;-.6367,-2.9812,-1.768;-.3758,-3.8535,-2.0776;3.3944,-1.8815,1.4728;.1745,-2.446,-1.598;3.1476,-2.4526,2.9099;-.2372,1.2581,-2.2113; 0.3447768 0.2144972 0.1878728 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= 8.85D-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= 933 928 928 928 933 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57187204389 -1147.60173862873 -0.029866584834 -1147.60187473451 -0.000136105777 -1147.60194122986 -0.000066495351 -1147.60195628876 -0.000015058901 -1147.60195662539 -0.000000336629 -1147.60195670755 -0.000000082162 -1147.60195671258 -0.000000005027 -1147.60195671262 -0.000000000042 -1147.60195671 9 1.143752541556e+03 -5.597383237922e+03 1.855694786736e+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. 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1.43115 1.43313 1.44343 1.45061 1.46619 1.47055 1.47922 1.48755 1.48968 1.49424 1.51023 1.51286 1.51760 1.52771 1.53345 1.54542 1.55991 1.56574 1.57935 1.58817 1.59612 1.61358 1.61671 1.62119 1.63060 1.63773 1.65578 1.66605 1.67533 1.69437 1.70044 1.71400 1.72725 1.74273 1.75655 1.76446 1.79888 1.80898 1.81990 1.83120 1.86627 1.89228 1.90866 1.92734 1.95218 1.96622 1.98642 1.99797 2.01264 2.02669 2.03215 2.04507 2.05435 2.06208 2.08173 2.09489 2.10593 2.10817 2.13077 2.13938 2.16090 2.16341 2.17625 2.17969 2.18991 2.21634 2.26598 2.28050 2.60273 2.61403 2.61835 2.62612 2.62818 2.63825 2.64934 2.65967 2.66970 2.67428 2.68706 2.69077 2.70043 2.70948 2.71308 2.71762 2.72653 2.74806 2.75779 2.78234 2.80148 2.80984 2.82749 2.84581 2.86792 2.87379 2.88770 2.90401 2.90631 2.94964 2.95850 2.97741 3.01231 3.01921 3.02791 3.04366 3.05952 3.07197 3.07687 3.08286 3.09938 3.11367 3.11504 3.11585 3.13163 3.13772 3.13910 3.15696 3.15862 3.17313 3.17507 3.18249 3.18846 3.19927 3.21421 3.22123 3.22774 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5.71180 5.71633 5.74368 5.75178 5.76458 5.77441 5.78053 5.79117 5.80106 5.83740 5.86402 6.55289 6.69482 6.77873 6.79419 6.81159 6.82717 6.83822 6.85176 6.85737 6.87186 6.87398 6.88583 6.88698 6.89308 6.90174 6.91022 6.92007 6.92653 6.92911 6.93475 6.93676 6.94895 6.95200 6.96771 6.98129 6.99460 7.01695 7.01804 7.03932 7.04951 7.08431 14.23162 14.24537 14.24828 14.24947 14.25806 14.26027 14.26120 14.26440 14.26663 14.27317 14.27628 14.27789 14.28043 14.28929 14.29282 14.29434 14.29954 14.30122 14.30651 14.30722 14.31599 14.31998 14.32430 14.32485 14.32874 14.33290 14.33747 14.33979 14.34723 14.34971 14.35252 14.36065 14.36354 14.36925 14.37527 14.37732 14.37910 14.38162 14.38640 14.39463 14.40959 14.42594 14.42848 14.44021 14.44899 14.54792 14.54953 14.55345 14.55634 14.56095 14.56280 14.56467 14.57002 14.57300 14.57783 14.59537 14.59980 14.60140 14.61030 14.69087 14.81053 14.89812 14.90588 14.91170 14.91472 14.91671 14.93059 14.93281 14.93473 14.94151 14.96622 14.96844 14.97606 14.98149 14.99205 49.87365 49.88637 49.89206 49.89819 49.90846 49.91784 49.92719 49.93014 49.93735 49.94588 49.95304 49.97194 49.97716 49.99371 50.02981 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 -0.609899 0.239421 0.274286 -0.807201 0.273515 -0.691067 0.420761 0.539399 0.268559 -0.642453 0.409155 -0.748095 0.489465 -0.781800 0.272697 0.350140 -0.800378 0.512582 0.368843 -0.789449 0.563705 0.428325 -0.682153 0.336929 0.641198 -0.667456 0.389669 0.288409 -0.856398 0.435454 0.413437 -0.737391 0.291014 0.460689 -0.751831 0.362801 0.392563 -0.927110 0.460272 0.479127 -0.697129 0.250805 0.352631 0.453445 0.253387 0.517133 1.00000 -1.0598 0.8005 -2.1736 2.5473 -28.5924 -59.2425 -78.0044 -11.6928 -3.2060 3.1744 26.6874 -3.9628 -22.7246 -11.6928 -3.2060 3.1744 -64.3633 24.2513 -25.5491 46.1402 2.5733 28.8995 4.7487 -9.1527 -21.1242 -41.6158 -2468.1912 -1407.2795 -1106.2914 -265.3633 92.3881 -91.6827 92.4173 -36.2161 -74.8172 -730.9397 -635.8653 -435.4936 92.8072 -24.8684 -74.4178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF132 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6019567 RMSD=6.749e-09 Dipole=0.5920666,-0.6540564,0.4754382 Quadrupole=18.3493554,-11.4231786,-6.9261768,-0.7959369,-11.3852265,6.5493021 PG=C01 [X(H31O15)] 0 -3.514856026 1.867546156 -0.8450537189 0 -2.8099788726 3.0336986851 2.8455859724 0 -4.6983372132 -0.0349603384 1.8634867462 0 3.2189631563 1.4011325749 0.0169728273 0 3.9320451785 1.9530464833 0.3557984175 0 0.0397221914 1.5101409337 3.1969629047 0 0.195426286 0.5430393593 3.095208641 0 2.3493876386 1.8547075557 0.252666473 0 0.4907599186 1.7825070019 4.0037887237 0 -2.6798094846 2.0919287037 2.9946902682 0 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-1.5988943107 0 0.8974030083 2.3895328794 0.6198427497 0 0.6158239582 2.2169655881 1.5354205358 0 0.1922141165 2.0232125992 0.0473211551 0 -0.9537352065 1.0144788895 -0.9397368118 0 -1.8324839767 1.4394172226 -1.0722442847 0 -1.1525665144 0.2360736203 -0.3738400449 0 -1.2387400088 -3.1457645326 -0.9930819204 0 -1.96604826 -3.7500153446 -1.1684058165 0 -3.9148104389 1.3335096036 -0.1345436907 0 -1.5379010156 -2.4641506591 -0.3454881161 0 -4.2075200678 2.0925618092 -1.4726788687 0 1.1768836638 -1.186730418 1.948874756