Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF274 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2163,-1.6551,-1.9822;1.3185,-2.1964,1.1746;4.5208,-.3128,.6582;-2.398,-2.0088,-1.3918;-2.8322,-2.8048,-1.715;.6758,.8983,1.269;.6136,.8811,.2879;-2.2558,-2.1544,-.4152;1.4949,1.4088,1.4467;.6254,-1.8114,1.7488;.701,-.8449,1.6186;4.3239,-.6293,-.2289;3.8853,.1301,-.6611;2.9976,2.3938,1.4257;3.1337,2.2427,.4698;2.6668,3.2954,1.4807;-3.8606,.3427,-1.0545;-3.4126,-.4903,-1.2985;-3.8364,.3263,-.0793;2.737,-2.7933,.2521;3.2766,-1.998,.0458;2.4943,-3.1572,-.6046;-3.2857,.2081,1.698;-3.9197,.3513,2.407;-2.6918,.9994,1.6989;-1.9415,2.2037,-1.3354;-2.665,1.5285,-1.3058;-2.2341,2.8798,-1.9543;-1.6507,2.3308,1.499;-.7858,1.8685,1.5216;-1.7952,2.4828,.5486;-1.9985,-2.2382,1.2034;-1.0352,-2.1111,1.3653;-2.4184,-1.4042,1.4861;3.0952,1.6351,-1.2349;3.4442,2.1346,-1.9794;2.145,1.4746,-1.4249;.4927,.98,-1.4858;.3476,.0365,-1.7327;-.7413,-1.8315,-1.8432;-.3735,1.4362,-1.5501;.6266,-1.9445,-1.1603; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520712/Gau-114677.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520712/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF274/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF274 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 8 9 10 10 12 12 13 14 14 15 17 17 17 19 20 20 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 39 40 42 10 20 12 5 8 18 40 7 9 11 30 38 32 14 11 33 13 21 35 15 16 35 18 19 27 23 21 22 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.715 0.9835 0.9631 0.9789 1.7943 0.9623 0.9626 0.9976 1.8286 1.7262 0.9832 0.9814 1.7782 1.7724 1.7806 1.6411 1.7968 0.9781 1.7305 0.9777 1.7452 1.794 0.9773 0.9619 1.8102 0.9769 0.9756 1.7026 1.8644 0.9831 0.9619 0.9618 0.9894 1.8431 1.7018 0.99 0.9621 1.9102 1.7589 0.9809 0.9733 0.9851 0.9755 0.962 0.9822 1.7258 0.986 0.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 18 18 19 17 2 2 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 13 13 13 15 15 36 7 7 7 37 37 39 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 42 42 8 18 40 18 40 40 9 11 30 11 30 30 11 33 33 13 21 21 15 16 16 19 27 27 23 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 15 36 37 36 37 37 37 39 41 39 41 41 103.3461 98.0226 103.9081 105.7959 116.9682 115.4754 98.6429 97.7122 117.4241 104.0413 100.3641 95.7204 117.5497 112.1942 121.3529 104.825 118.7712 102.4599 104.115 103.6273 114.1764 92.4727 103.0377 104.407 102.9334 103.588 98.1521 164.0033 105.8265 112.5978 104.9333 119.9103 97.3276 94.8654 106.0122 121.6823 114.6615 106.0384 97.2441 110.9513 123.7073 119.9473 96.6541 99.6757 98.4006 103.1246 162.1106 107.9865 100.0575 105.2468 88.3372 121.5538 110.5388 123.1446 104.9267 106.6265 85.1675 101.9029 98.6901 115.0833 135.5916 107.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 6 4 6 6 12 14 4 12 23 17 6 10 23 35 1 1 26 10 6 4 6 6 12 14 4 12 23 17 6 10 23 35 1 1 26 2 7 8 9 11 13 15 18 21 25 27 30 33 34 37 39 40 41 2 7 8 9 11 13 15 18 21 25 27 30 33 34 37 39 40 41 20 38 32 14 10 35 35 17 20 29 26 29 32 32 38 38 4 38 20 38 32 14 10 35 35 17 20 29 26 29 32 32 38 38 4 38 1 2 3 12 1 1 2 6 1 1 1 4 1 3 9 3 6 4 1 2 3 12 1 1 2 6 1 1 1 4 1 3 9 3 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.1546 177.6656 175.8088 175.6959 184.0961 166.7003 169.2703 184.4234 174.5135 179.3582 170.1207 183.1419 180.9711 171.0744 173.3407 171.823 177.9065 174.6721 180.6263 174.8168 169.1532 184.7384 173.1805 175.4417 186.9112 180.2713 175.8191 186.9618 184.8118 182.9489 190.9282 187.3274 183.3577 180.7712 190.7194 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 39 39 39 42 42 42 40 40 40 42 42 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 9 9 9 11 11 11 30 30 30 11 11 33 33 2 2 11 11 3 3 13 13 3 3 3 21 21 21 9 9 9 16 16 16 18 27 18 18 18 19 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 27 28 28 28 31 31 31 25 30 13 13 13 15 15 15 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 35 35 35 4 4 4 4 4 4 38 38 38 38 38 38 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 20 20 20 20 32 32 32 32 20 20 20 20 35 35 35 35 35 35 35 35 35 35 35 35 19 19 26 26 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 38 38 38 31 31 38 38 38 38 38 38 38 38 38 5 8 18 5 8 18 7 37 41 7 37 41 19 27 19 27 19 27 33 34 33 34 33 34 2 33 2 33 2 33 15 16 15 16 15 16 25 31 25 31 25 31 37 39 41 37 39 41 37 39 41 21 22 21 22 8 34 8 34 2 22 2 22 15 36 37 15 36 37 13 36 37 13 36 37 23 23 28 31 41 28 31 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 7 37 39 7 37 39 7 37 39 26 26 7 39 41 7 39 41 7 39 41 160.336 -88.5015 13.8961 -99.4593 11.7032 114.1007 82.9067 170.9087 -19.4838 -22.9508 65.0512 -125.3413 109.3788 -151.1424 -1.8224 97.6564 -102.8056 -3.3268 124.0762 -126.981 -114.6266 -5.6839 4.0335 112.9763 51.6574 -71.6126 -60.226 176.504 153.6098 30.3398 -12.9868 91.5013 93.3191 -162.1928 -112.1615 -7.6734 93.4745 -5.9463 -159.9098 100.6694 -9.9462 -109.367 15.8087 130.3914 -119.5568 -106.8251 7.7576 117.8094 129.665 -115.7523 -5.7005 12.4351 -101.8659 126.858 12.5571 -40.1628 -146.0652 74.9357 -30.9667 58.822 179.4762 -53.7856 66.8687 -9.604 117.5443 -113.914 100.3285 -132.5232 -3.9815 -84.0936 147.8761 26.1535 174.2428 46.2124 -75.5102 51.6658 -54.3803 123.0123 -109.4661 -11.2274 -132.1792 -4.6575 93.5811 177.1723 63.9174 -51.7508 -107.8947 -3.4833 128.5997 -126.9889 -11.1138 93.2976 6.7992 116.8909 134.9874 -114.9209 -91.9005 18.1912 61.1014 175.9098 -51.0915 -88.2437 -173.079 14.8888 145.03 60.1948 -111.8375 10.605 -74.2302 113.7376 -52.6571 49.3999 68.001 -31.4233 161.7525 -23.1228 -122.5472 70.6287 -157.0991 103.4766 -63.3475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1277.5116184954 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.23D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 43 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00130 0.00221 0.00257 0.00282 0.00316 0.00344 0.00378 0.00425 0.00463 0.00529 0.00564 0.00576 0.00667 0.00747 0.00801 0.00875 0.01024 0.01102 0.01179 0.01310 0.01429 0.01739 0.01951 0.01964 0.02215 0.02339 0.02470 0.02706 0.02895 0.02962 0.03213 0.03303 0.03521 0.03592 0.03613 0.03863 0.03982 0.04033 0.04073 0.04167 0.04331 0.04411 0.04514 0.04599 0.04673 0.04757 0.04888 0.04962 0.05145 0.05242 0.05259 0.05342 0.05585 0.05671 0.05710 0.05782 0.05831 0.05858 0.06013 0.06079 0.06208 0.06290 0.06365 0.06408 0.06482 0.06591 0.06626 0.06756 0.06805 0.06961 0.07047 0.07072 0.07200 0.07302 0.07352 0.07601 0.07885 0.07986 0.08098 0.08298 0.08546 0.08899 0.09125 0.09421 0.09669 0.10075 0.10175 0.11484 0.11740 0.12733 0.20053 0.37157 0.39377 0.41870 0.43692 0.45206 0.46189 0.46612 0.47746 0.48331 0.48676 0.48884 0.49377 0.50091 0.50266 0.50489 0.50726 0.51181 0.51454 0.51662 0.53142 0.54955 0.55011 0.55039 0.55067 0.55087 0.55633 0.57329 0.60966 -1.48033681e-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 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 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 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2.04915 2.04610 1.65263 1.82902 1.96912 1.82487 1.75171 1.62721 2.01038 2.06806 2.06936 1.81602 1.89137 1.77719 1.82580 1.88698 1.91564 1.60493 1.92218 1.83793 1.81070 1.87525 1.71788 2.91260 1.80433 2.09465 1.85348 2.17818 1.73521 1.56510 1.85618 2.13089 1.95739 1.85733 1.74002 1.88468 2.20618 2.12774 1.59816 1.80770 1.71385 1.81189 2.90461 1.86592 1.78971 1.84292 1.46029 2.08363 1.86141 2.23831 1.90733 1.86448 1.46422 1.90396 1.78169 1.99014 2.33561 1.86907 3.07072 3.20806 3.10585 3.01628 3.04080 3.14020 2.85201 2.98085 3.09629 3.00803 3.11513 2.95644 3.11812 3.16055 2.96188 3.05166 3.06600 3.09701 2.98608 3.09813 3.01256 2.99184 3.18927 3.06755 3.10840 3.26122 3.22789 3.06502 3.29973 3.23303 3.13619 3.28743 3.29435 3.15814 3.05577 3.31106 2.91736 -1.30080 0.45995 -1.54224 0.52278 2.28353 1.26529 2.83592 -0.65385 -0.63078 0.93984 -2.54992 1.87444 -2.64847 -0.03050 1.72978 -1.88891 -0.12863 2.18906 -2.17885 -2.00450 -0.08923 -0.01875 1.89652 0.64340 -1.29688 -1.29487 3.04803 2.35668 0.41639 -0.04613 1.79968 1.79546 -2.64192 -1.76292 0.08289 1.65571 -0.08671 -2.76275 1.77802 -0.11526 -1.85767 0.17239 2.15502 -2.15935 -1.93564 0.04699 2.01581 2.26271 -2.03784 -0.06903 0.72846 2.78644 2.57669 -1.64851 -0.45578 -2.34950 1.44954 -0.44418 0.55266 -1.67156 -1.41280 2.64617 -0.03076 2.24507 -1.91499 1.96674 -2.04061 0.08251 -1.51070 2.64634 0.31705 2.87329 0.74714 -1.58215 1.13283 -0.79364 2.14463 -1.83338 -0.21237 -2.28545 0.01972 1.64074 2.89109 0.83910 -1.12285 -1.82146 0.02038 2.19071 -2.25063 -0.22940 1.61244 0.10472 2.03421 2.38665 -1.96704 -1.62217 0.30732 0.80734 2.88134 -1.08710 -1.59223 -3.11356 0.36734 2.50053 0.97920 -1.82308 0.14653 -1.37480 2.10610 -0.76579 1.08838 1.19901 -0.66215 2.89208 -0.29846 -2.15962 1.39461 -2.83701 1.58502 -1.14394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001406 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.091935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 8 9 10 10 12 12 13 14 14 15 17 17 17 19 20 20 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 39 40 42 10 20 12 5 8 18 40 7 9 11 30 38 32 14 11 33 13 21 35 15 16 35 18 19 27 23 21 22 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.7454 0.9807 0.9797 0.9786 1.8351 0.9655 0.9652 0.9928 1.8415 1.7967 0.9853 0.9805 1.7844 1.8181 1.7783 1.7113 1.8327 0.9827 1.7735 0.9823 1.7435 1.7886 0.9795 0.9651 1.8223 0.9793 0.9789 1.7421 1.8439 0.9879 0.965 0.9649 0.989 1.8321 1.7485 0.9896 0.965 1.8622 1.7953 0.9809 0.9779 0.9852 0.9787 0.9647 0.9846 1.746 0.9875 0.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 18 18 19 17 2 2 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 13 13 13 15 15 36 7 7 7 37 37 39 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 42 42 8 18 40 18 40 40 9 11 30 11 30 30 11 33 33 13 21 21 15 16 16 19 27 27 23 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 15 36 37 36 37 37 37 39 41 39 41 41 103.0379 100.8874 105.6137 106.0258 117.4159 117.218 94.6934 104.8181 112.8087 104.5598 100.386 93.2408 115.1853 118.4761 118.5642 104.0493 108.3594 101.827 104.612 108.1374 109.7654 91.9677 110.1673 105.3079 103.7475 107.4575 98.4156 166.9087 103.3617 120.0154 106.1969 124.7938 99.419 89.6582 106.3525 122.1051 112.1542 106.4163 99.6884 107.9743 126.4261 121.9098 91.5613 103.5612 98.1951 103.8178 166.4322 106.9193 102.5615 105.5917 83.6774 119.4096 106.663 128.2108 109.2774 106.8274 83.881 109.0799 102.0694 114.0494 133.8117 107.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 4 6 6 12 14 4 12 23 17 6 10 23 35 1 1 26 10 6 4 6 6 12 14 4 12 23 17 6 10 23 35 1 1 2 7 8 9 11 13 15 18 21 25 27 30 33 34 37 39 40 41 2 7 8 9 11 13 15 18 21 25 27 30 33 34 37 39 40 20 38 32 14 10 35 35 17 20 29 26 29 32 32 38 38 4 38 20 38 32 14 10 35 35 17 20 29 26 29 32 32 38 38 4 1 2 3 12 1 1 2 6 1 1 1 4 1 3 9 3 6 4 1 2 3 12 1 1 2 6 1 1 1 4 1 3 9 3 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.8026 177.9239 172.8315 174.2238 179.9123 163.3788 170.7814 177.4105 172.3325 178.4834 169.404 178.6469 181.0855 169.7122 174.8257 175.6756 177.4382 171.0547 177.4998 172.5965 171.3969 182.7398 175.7418 178.103 186.8625 184.9237 175.6071 189.0638 185.252 179.691 188.3645 188.7669 180.9439 175.0915 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 39 39 39 42 42 42 40 40 40 42 42 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 9 9 9 11 11 11 30 30 30 11 11 33 33 2 2 11 11 3 3 13 13 3 3 3 21 21 21 9 9 9 16 16 16 18 27 18 18 18 19 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 27 28 28 28 31 31 31 25 30 13 13 13 15 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 35 35 4 4 4 4 4 4 38 38 38 38 38 38 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 20 20 20 20 32 32 32 32 20 20 20 20 35 35 35 35 35 35 35 35 35 35 35 35 19 19 26 26 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 38 38 38 31 31 38 38 38 38 38 38 38 38 5 8 18 5 8 18 7 37 41 7 37 41 19 27 19 27 19 27 33 34 33 34 33 34 2 33 2 33 2 33 15 16 15 16 15 16 25 31 25 31 25 31 37 39 41 37 39 41 37 39 41 21 22 21 22 8 34 8 34 2 22 2 22 15 36 37 15 36 37 13 36 37 13 36 37 23 23 28 31 41 28 31 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 7 37 39 7 37 39 7 37 39 26 26 7 39 41 7 39 41 7 39 167.1272 -74.5442 26.3507 -88.3751 29.9534 130.8483 72.4975 162.4711 -37.444 -36.1416 53.8321 -146.0831 107.4386 -151.7171 -1.7138 99.1305 -108.2163 -7.3721 125.403 -124.8533 -114.855 -5.1112 -1.0927 108.651 36.8448 -74.316 -74.2264 174.6128 135.0285 23.8677 -2.6545 103.1105 102.8854 -151.3496 -101.0211 4.744 94.8873 -4.9447 -158.2665 101.9015 -6.6099 -106.4419 9.8822 123.4994 -123.7052 -110.909 2.7083 115.5036 129.6365 -116.7463 -3.9509 41.7305 159.6211 147.6258 -94.4837 -26.1051 -134.6301 83.0577 -25.4674 31.6506 -95.7779 -80.981 151.5905 -1.7514 128.6168 -109.7064 112.7198 -116.9121 4.7648 -86.5294 151.6222 18.2065 164.6179 42.7695 -90.6463 64.9045 -45.4852 122.8597 -105.044 -12.1772 -130.965 1.1313 93.9981 165.6482 48.0803 -64.3321 -104.3383 1.1921 125.5514 -128.9182 -13.1402 92.3902 5.979 116.5467 136.7083 -112.724 -92.9558 17.6119 46.3108 165.1471 -62.2206 -91.2246 -178.3735 21.0391 143.2933 56.1444 -104.443 8.3915 -78.7573 120.6553 -43.9483 62.2751 68.6782 -37.9442 165.6536 -17.1322 -123.7546 79.8432 -162.5337 90.8439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0439387242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2163,-1.6551,-1.9822;1.3185,-2.1964,1.1746;4.5208,-.3128,.6582;-2.398,-2.0088,-1.3918;-2.8322,-2.8048,-1.715;.6758,.8983,1.269;.6136,.8811,.2879;-2.2558,-2.1544,-.4152;1.4949,1.4088,1.4467;.6254,-1.8114,1.7488;.701,-.8449,1.6186;4.3239,-.6293,-.2289;3.8853,.1301,-.6611;2.9976,2.3938,1.4257;3.1337,2.2427,.4698;2.6668,3.2954,1.4807;-3.8606,.3427,-1.0545;-3.4126,-.4903,-1.2985;-3.8364,.3263,-.0793;2.737,-2.7933,.2521;3.2766,-1.998,.0458;2.4943,-3.1572,-.6046;-3.2857,.2081,1.698;-3.9197,.3513,2.407;-2.6918,.9994,1.6989;-1.9415,2.2036,-1.3354;-2.665,1.5285,-1.3058;-2.2341,2.8798,-1.9542;-1.6507,2.3308,1.499;-.7858,1.8685,1.5216;-1.7952,2.4828,.5486;-1.9985,-2.2382,1.2034;-1.0352,-2.1111,1.3653;-2.4184,-1.4042,1.486;3.0952,1.6351,-1.2349;3.4442,2.1346,-1.9794;2.145,1.4746,-1.4249;.4927,.98,-1.4858;.3476,.0365,-1.7327;-.7413,-1.8315,-1.8432;-.3734,1.4362,-1.5501;.6266,-1.9445,-1.1603; 0.000000 3.387243 0.000000 5.225189 3.750959 0.000000 2.703273 4.520405 7.412709 0.000000 3.269000 5.093954 8.118438 0.962626 0.000000 4.159513 3.162215 4.077235 4.997924 5.909597 0.000000 3.426930 3.279403 4.102256 4.499176 5.428743 0.983193 0.000000 2.969105 3.912140 7.103922 0.997605 1.563548 4.555183 4.235798 0.000000 4.772854 3.619796 3.569539 5.906914 6.817236 0.981377 1.548538 5.498239 0.000000 3.756599 0.978895 4.313839 4.363883 4.993982 2.752362 3.063337 3.619664 3.349180 0.000000 3.722478 1.550792 3.974480 4.474436 5.238043 1.778159 2.181182 3.820129 2.395657 0.978132 0.000000 4.582474 3.668597 0.962267 6.959806 7.625711 4.229200 4.039147 6.756699 3.868454 4.357483 4.072523 0.000000 4.288844 3.920647 1.529916 6.677435 7.406040 3.823159 3.488365 6.556850 3.433983 4.494898 4.035809 0.977667 0.000000 5.978593 4.894168 3.199229 7.512190 8.418777 2.766150 3.044015 7.188366 1.796848 4.838946 3.975049 3.692742 3.204307 0.000000 5.451315 4.847411 2.913725 7.220786 8.114334 2.913262 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0.3981867 0.2493981 0.2173048 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.45D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -6.67109959e-02 -2.23271845e+00 2.40727094e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001543687 -0.000135801 -0.002583395 0.001744093 -0.000738155 -0.000903965 0.001420313 0.000998686 0.003273854 -0.000289407 0.001524447 -0.001403393 -0.001295047 -0.002113841 -0.001428582 -0.000204781 -0.001089333 0.001655753 0.000428509 0.000638442 -0.001654727 -0.000399908 -0.000399896 0.000154528 0.000430309 0.000139495 0.000321961 -0.000974145 -0.002444666 0.001668570 0.000086571 0.003446215 -0.000387283 0.000771694 -0.002581698 -0.001207426 -0.001378827 0.003026887 -0.001269495 0.001255950 -0.001733740 0.002330566 0.000589791 -0.001199910 -0.003390232 -0.000755449 0.003604076 0.001193187 -0.001554991 0.001107646 -0.001331103 0.001107737 -0.002843519 -0.001050826 0.000040803 -0.000125162 0.003171532 -0.001549844 -0.000975176 0.002152091 0.001459657 0.001400129 -0.000763216 -0.000366750 -0.001965603 -0.002764991 -0.000162034 -0.002426710 -0.002084146 -0.002067813 0.000119999 0.002343595 0.000261366 0.001101722 0.000684491 0.001396422 0.000599974 0.001880502 -0.001094378 -0.000254375 -0.000350603 -0.000550768 0.002177883 -0.001854443 -0.001086376 0.001774831 0.001911144 0.002452060 -0.000970543 0.000370704 -0.000420705 0.000509769 -0.003473161 -0.000952881 -0.002020997 0.000479489 0.001499583 -0.000074230 0.000840027 -0.001644854 0.002671163 0.000858805 0.001636567 -0.000720308 0.002225937 0.001224441 0.001304521 -0.002071853 -0.002524571 -0.000423320 -0.000430772 0.001120570 0.000647309 0.000180978 -0.000357435 0.000152215 -0.000615773 -0.002150349 -0.000169643 0.000036318 -0.001070969 0.000318769 0.000218494 0.002382158 -0.001857554 0.003066857 0.003604076 0.001574350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74566937320 -1070.74567028219 -0.000000908993 -1070.74567027782 0.000000004372 -1070.74567029475 -0.000000016928 -1070.74567029488 -0.000000000126 -1070.74567029493 -0.000000000058 -1070.74567029 6 1.067093288957e+03 -5.089135706764e+03 1.672652528588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45891.400S Tue Nov 5 03:57:59 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.705984 0.399095 0.301109 -0.792981 0.340525 -0.886192 0.449008 0.445901 0.451900 -0.808030 0.393153 -0.698832 0.397903 -0.714073 0.401652 0.310652 -0.727831 0.377010 0.366977 -0.740281 0.442068 0.301702 -0.781678 0.342194 0.414158 -0.787282 0.421664 0.346727 -0.740479 0.395985 0.364516 -0.786874 0.416211 0.379646 -0.751366 0.348579 0.411221 -0.892731 0.438719 0.404665 0.437090 0.314585 -0.00000 -19.13162 -19.12816 -19.12804 -19.12713 -19.12657 -19.12555 -19.12537 -19.11728 -19.11674 -19.11486 -19.11429 -19.11079 -19.11070 -19.10917 -1.02947 -1.02497 -1.02130 -1.01728 -1.01614 -1.01509 -1.00981 -1.00603 -1.00365 -1.00015 -0.99906 -0.99087 -0.98872 -0.98576 -0.54843 -0.54181 -0.53942 -0.53706 -0.53617 -0.53552 -0.53234 -0.53088 -0.52635 -0.52562 -0.52439 -0.52082 -0.51958 -0.51687 -0.44113 -0.43687 -0.43334 -0.42129 -0.41304 -0.40741 -0.40466 -0.40247 -0.39344 -0.38962 -0.38538 -0.37915 -0.37386 -0.36262 -0.33162 -0.32886 -0.32760 -0.32671 -0.32515 -0.32439 -0.32323 -0.32131 -0.31921 -0.31748 -0.31636 -0.31420 -0.31342 -0.31045 -0.00038 0.02293 0.03609 0.04639 0.05665 0.06320 0.06780 0.08184 0.08679 0.09417 0.10106 0.10752 0.11324 0.11339 0.11655 0.12047 0.13307 0.13560 0.14022 0.14523 0.14624 0.15166 0.15592 0.15835 0.17169 0.17631 0.17855 0.18464 0.18711 0.19166 0.19348 0.19721 0.19909 0.20589 0.20912 0.21142 0.21974 0.22442 0.22707 0.22949 0.23111 0.23345 0.23941 0.24729 0.24870 0.25443 0.26018 0.26198 0.26517 0.26540 0.26902 0.27739 0.28047 0.28126 0.28303 0.28520 0.29073 0.29192 0.29446 0.29553 0.30005 0.30011 0.30637 0.30863 0.31096 0.31766 0.33145 0.33728 0.35038 0.35481 0.38009 0.38954 0.40446 0.41252 0.44491 0.45271 0.45681 0.46477 0.47176 0.48181 0.48815 0.49684 0.51276 0.51833 0.52324 0.53374 0.54066 0.54551 0.55474 0.56433 0.56909 0.57355 0.58042 0.58854 0.59550 0.60918 0.60994 0.61639 0.61995 0.62660 0.63164 0.63860 0.64605 0.65479 0.65783 0.66440 0.67905 0.68441 0.69752 0.70157 0.70405 0.72523 0.93706 0.94536 0.95428 0.95970 0.96904 0.98029 0.98724 0.98781 1.00139 1.00733 1.01547 1.02251 1.02601 1.03082 1.03869 1.04583 1.05054 1.05450 1.05586 1.06347 1.06480 1.07181 1.07531 1.08007 1.08527 1.09034 1.09502 1.10116 1.10481 1.11154 1.11852 1.12352 1.12985 1.13440 1.13727 1.14844 1.15249 1.15542 1.17330 1.18607 1.19156 1.19922 1.22558 1.24332 1.25379 1.26764 1.27765 1.28191 1.29135 1.30033 1.30917 1.31338 1.31963 1.32072 1.33057 1.33111 1.34156 1.34614 1.36199 1.36838 1.37575 1.37854 1.38613 1.39220 1.40183 1.41274 1.41663 1.43447 1.44043 1.44529 1.45721 1.46366 1.47194 1.48124 1.48369 1.50200 1.51102 1.51274 1.51984 1.54097 1.54812 1.55649 1.56679 1.58811 1.59857 1.60165 1.60577 1.61961 1.62994 1.63815 1.65137 1.65574 1.66625 1.68464 1.69691 1.70336 1.71341 1.72584 1.72827 1.73984 1.74248 1.75640 1.76737 1.77857 1.79191 1.79582 1.80777 1.81695 1.82829 1.83627 1.86594 1.87385 2.03127 2.03579 2.03940 2.04887 2.05194 2.05708 2.06576 2.21332 2.21533 2.22459 2.24590 2.27565 2.29374 2.31398 2.31809 2.32741 2.33160 2.35210 2.35765 2.36935 2.37278 2.39679 2.40640 2.43464 2.44338 2.45832 2.48078 2.49912 2.54344 2.55863 2.56589 2.57508 2.59181 2.59783 2.60852 2.68847 2.69046 2.69761 2.70555 2.71026 2.71485 2.72567 2.74793 2.74891 2.76141 2.76370 2.78712 2.80372 2.81912 2.82330 2.82908 2.84403 2.85743 2.87932 2.89818 2.90702 3.06497 3.07091 3.08173 3.08458 3.08639 3.08993 3.09451 3.09712 3.10629 3.10836 3.11293 3.11803 3.12419 3.12573 3.12895 3.13788 3.14974 3.15411 3.16041 3.16451 3.16893 3.17053 3.17657 3.18539 3.18946 3.19429 3.20376 3.21658 3.29848 3.30395 3.30671 3.30990 3.31808 3.32028 3.32984 3.33431 3.34978 3.35127 3.35331 3.35846 3.37725 3.39053 3.68105 3.68876 3.69912 3.70576 3.71479 3.72164 3.72844 3.73653 3.73948 3.74588 3.75440 3.77162 3.77983 3.79763 3.90092 3.91456 3.91836 3.92592 3.92703 3.93344 3.93699 3.93950 3.94335 3.95253 3.95775 3.96264 3.98180 3.99659 5.00698 5.01362 5.01699 5.02089 5.02473 5.03045 5.03217 5.04593 5.04760 5.05096 5.06447 5.07897 5.11677 5.15480 5.38193 5.38723 5.40595 5.40973 5.43082 5.44399 5.45985 5.46648 5.47589 5.48198 5.48865 5.50506 5.50973 5.56906 5.63570 5.65713 5.66695 5.67217 5.67744 5.68389 5.70105 5.70565 5.72439 5.72833 5.76100 5.76754 5.76995 5.77978 49.87984 49.89478 49.90047 49.91676 49.92184 49.92575 49.92768 49.93066 49.93735 49.94758 49.94975 49.95654 49.96691 49.98785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.777853 0.389429 0.305677 -0.765947 0.339629 -0.858745 0.430561 0.423520 0.446168 -0.781337 0.383421 -0.696506 0.400052 -0.726667 0.393293 0.321817 -0.741059 0.377540 0.372683 -0.771563 0.425407 0.344381 -0.772789 0.349145 0.402047 -0.778013 0.410352 0.352622 -0.748212 0.388059 0.376270 -0.794829 0.407945 0.388727 -0.751043 0.354254 0.403653 -0.855265 0.413589 0.392047 0.434822 0.392720 -0.00000 1.18906720e+00 -1.23085002e+00 1.64258936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0223 -3.1285 4.1750 6.0293 -86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362 3.7948 10.5081 -14.3029 -6.5322 5.5748 -6.6362 14.1858 43.2979 48.1356 35.5547 -36.6429 -9.3007 1.1172 -67.2724 31.8875 -35.4434 -3744.5019 -1535.7193 -1237.7801 -116.2097 276.9010 -117.8086 -60.9550 69.2327 -48.6918 -657.3562 -669.7448 -518.8443 -2.3897 -131.5660 45.9297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7456703 3.336E-9 1.292E-5 1.7832442,9.9867527,-11.7699969,4.903359,-3.1226557,-1.2756409 C01 [X(H28O14)] 1.0284573 1.6370122 -1.3745686 -0.000004893 -0.000010385 -0.000008485 0.000008568 0.000004576 0.000003853 -0.000001067 0.000008281 0.000005109 0.000006524 -0.000015223 0.000027371 -0.000000558 0.000009069 -0.000012314 -0.000008356 0.000003248 0.000019424 -0.000004541 -0.000004980 -0.000014559 0.000011045 0.000003487 -0.000023762 0.000000974 0.000004415 -0.000005248 -0.000008086 -0.000003017 -0.000008930 0.000003419 -0.000002710 0.000003101 0.000019944 -0.000002694 -0.000005659 -0.000005568 0.000013722 -0.000003251 0.000024303 0.000005111 0.000002023 -0.000007523 -0.000012353 -0.000000110 -0.000014890 -0.000001494 0.000002780 0.000031576 -0.000006761 -0.000002548 -0.000008097 0.000012936 -0.000004409 -0.000030585 0.000001994 0.000016193 -0.000003977 0.000007887 0.000006163 -0.000013627 -0.000008800 0.000001353 0.000003693 -0.000002991 -0.000004733 0.000005319 -0.000020100 -0.000025370 0.000004448 0.000003224 0.000008209 -0.000000067 0.000004483 0.000006515 0.000010001 -0.000007300 0.000008576 -0.000012444 -0.000029877 -0.000005923 -0.000008194 0.000005977 0.000008138 -0.000050139 -0.000012356 0.000012649 0.000014088 0.000006420 -0.000008758 0.000052445 0.000012698 -0.000006603 -0.000002157 -0.000010364 0.000006836 0.000014774 0.000000977 0.000000522 -0.000008361 0.000016594 0.000000141 -0.000016793 0.000023505 0.000011107 0.000003564 -0.000009751 -0.000004067 0.000009367 -0.000007471 -0.000008631 0.000008577 0.000008968 0.000000876 0.000008636 0.000019255 0.000016511 -0.000000736 -0.000007770 0.000000672 -0.000032524 -0.000002502 -0.000014688 0.000001921 0.000002072 -0.000000076 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3057,-1.6015,-2.2112;1.1613,-2.0836,1.1287;4.2872,-.4453,.6962;-2.2544,-2.1982,-1.3273;-2.6744,-3.018,-1.6157;.7397,1.0007,1.3562;.6807,.9614,.3735;-2.1711,-2.2655,-.3402;1.5891,1.4572,1.5341;.6466,-1.712,1.8735;.7161,-.7396,1.7496;4.1295,-.6473,-.2347;3.7834,.1897,-.6147;3.2301,2.2734,1.5249;3.2794,2.2386,.5472;3.1375,3.2091,1.7422;-3.7787,.1475,-1.085;-3.2961,-.6802,-1.2873;-3.7926,.1754,-.1065;2.1549,-2.5278,-.3488;2.9046,-1.8851,-.3214;2.5538,-3.4038,-.4168;-3.4023,.2642,1.6934;-4.0505,.4237,2.3901;-2.799,1.0479,1.6897;-2.0086,2.1974,-1.3725;-2.6824,1.4727,-1.3621;-2.3178,2.8482,-2.0143;-1.6852,2.3697,1.4258;-.8036,1.9487,1.5141;-1.8044,2.4616,.4595;-2.0271,-2.1578,1.3616;-1.0755,-1.9964,1.5592;-2.4838,-1.3155,1.561;3.0879,1.7328,-1.1929;3.4551,2.1524,-1.9802;2.1362,1.5615,-1.3788;.4839,.9974,-1.3936;.3771,.0734,-1.7253;-.5842,-1.8818,-1.9089;-.3845,1.442,-1.4942;.9376,-2.0043,-1.5801; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF274 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3057,-1.6015,-2.2112;1.1613,-2.0836,1.1287;4.2872,-.4453,.6962;-2.2544,-2.1982,-1.3273;-2.6744,-3.018,-1.6157;.7397,1.0007,1.3562;.6807,.9614,.3735;-2.1711,-2.2655,-.3402;1.5891,1.4572,1.5341;.6466,-1.712,1.8735;.7161,-.7396,1.7496;4.1295,-.6473,-.2347;3.7833,.1897,-.6147;3.2301,2.2734,1.5249;3.2794,2.2386,.5472;3.1375,3.2091,1.7422;-3.7787,.1475,-1.085;-3.2961,-.6802,-1.2873;-3.7926,.1754,-.1065;2.1549,-2.5278,-.3488;2.9046,-1.8851,-.3214;2.5538,-3.4038,-.4168;-3.4023,.2642,1.6934;-4.0505,.4237,2.3901;-2.799,1.0479,1.6897;-2.0086,2.1974,-1.3725;-2.6824,1.4727,-1.3621;-2.3178,2.8482,-2.0143;-1.6852,2.3697,1.4258;-.8036,1.9487,1.5141;-1.8044,2.4616,.4595;-2.0271,-2.1578,1.3616;-1.0755,-1.9964,1.5592;-2.4838,-1.3155,1.561;3.0879,1.7328,-1.1929;3.4551,2.1524,-1.9802;2.1362,1.5615,-1.3788;.4839,.9974,-1.3936;.3771,.0734,-1.7253;-.5842,-1.8818,-1.9089;-.3845,1.442,-1.4942;.9376,-2.0043,-1.5801; Optimization 14H2O CONF274 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF274/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 8 9 10 10 12 12 13 14 14 15 17 17 17 19 20 20 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 39 40 42 10 20 12 5 8 18 40 7 9 11 30 38 32 14 11 33 13 21 35 15 16 35 18 19 27 23 21 22 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.7454 0.9807 0.9797 0.9786 1.8351 0.9655 0.9652 0.9928 1.8415 1.7967 0.9853 0.9805 1.7844 1.8181 1.7783 1.7113 1.8327 0.9827 1.7735 0.9823 1.7435 1.7886 0.9795 0.9651 1.8223 0.9793 0.9789 1.7421 1.8439 0.9879 0.965 0.9649 0.989 1.8321 1.7485 0.9896 0.965 1.8622 1.7953 0.9809 0.9779 0.9852 0.9787 0.9647 0.9846 1.746 0.9875 0.9808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 40 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 9 9 15 18 18 19 17 2 2 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 13 13 13 15 15 36 7 7 7 37 37 39 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 42 42 8 18 40 18 40 40 9 11 30 11 30 30 11 33 33 13 21 21 15 16 16 19 27 27 23 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 15 36 37 36 37 37 37 39 41 39 41 41 103.0379 100.8874 105.6137 106.0258 117.4159 117.218 94.6934 104.8181 112.8087 104.5598 100.386 93.2408 115.1853 118.4761 118.5642 104.0493 108.3594 101.827 104.612 108.1374 109.7654 91.9677 110.1673 105.3079 103.7475 107.4575 98.4156 166.9087 103.3617 120.0154 106.1969 124.7938 99.419 89.6582 106.3525 122.1051 112.1542 106.4163 99.6884 107.9743 126.4261 121.9098 91.5613 103.5612 98.1951 103.8178 166.4322 106.9193 102.5615 105.5917 83.6774 119.4096 106.663 128.2108 109.2774 106.8274 83.881 109.0799 102.0694 114.0494 133.8117 107.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 6 4 6 6 12 14 4 12 23 17 6 10 23 35 1 1 26 10 6 4 6 6 12 14 4 12 23 17 6 10 23 35 1 1 26 2 7 8 9 11 13 15 18 21 25 27 30 33 34 37 39 40 41 2 7 8 9 11 13 15 18 21 25 27 30 33 34 37 39 40 41 20 38 32 14 10 35 35 17 20 29 26 29 32 32 38 38 4 38 20 38 32 14 10 35 35 17 20 29 26 29 32 32 38 38 4 38 1 2 3 12 1 1 2 6 1 1 1 4 1 3 9 3 6 4 1 2 3 12 1 1 2 6 1 1 1 4 1 3 9 3 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.8026 177.9239 172.8315 174.2238 179.9123 163.3788 170.7814 177.4105 172.3325 178.4834 169.404 178.6469 181.0855 169.7122 174.8257 175.6756 177.4382 171.0547 177.4998 172.5965 171.3969 182.7398 175.7418 178.103 186.8625 184.9237 175.6071 189.0638 185.252 179.691 188.3645 188.7669 180.9439 175.0915 189.6857 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 39 39 39 42 42 42 40 40 40 42 42 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 9 9 9 11 11 11 30 30 30 11 11 33 33 2 2 11 11 3 3 13 13 3 3 3 21 21 21 9 9 9 16 16 16 18 27 18 18 18 19 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 27 28 28 28 31 31 31 25 30 13 13 13 15 15 15 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 35 35 35 4 4 4 4 4 4 38 38 38 38 38 38 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 20 20 20 20 32 32 32 32 20 20 20 20 35 35 35 35 35 35 35 35 35 35 35 35 19 19 26 26 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 38 38 38 31 31 38 38 38 38 38 38 38 38 38 5 8 18 5 8 18 7 37 41 7 37 41 19 27 19 27 19 27 33 34 33 34 33 34 2 33 2 33 2 33 15 16 15 16 15 16 25 31 25 31 25 31 37 39 41 37 39 41 37 39 41 21 22 21 22 8 34 8 34 2 22 2 22 15 36 37 15 36 37 13 36 37 13 36 37 23 23 28 31 41 28 31 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 7 37 39 7 37 39 7 37 39 26 26 7 39 41 7 39 41 7 39 41 167.1272 -74.5442 26.3507 -88.3751 29.9534 130.8483 72.4975 162.4711 -37.444 -36.1416 53.8321 -146.0831 107.4386 -151.7171 -1.7138 99.1305 -108.2163 -7.3721 125.403 -124.8533 -114.855 -5.1112 -1.0927 108.651 36.8448 -74.316 -74.2264 174.6128 135.0285 23.8677 -2.6545 103.1105 102.8854 -151.3496 -101.0211 4.744 94.8873 -4.9447 -158.2665 101.9015 -6.6099 -106.4419 9.8822 123.4994 -123.7052 -110.909 2.7083 115.5036 129.6365 -116.7463 -3.9509 41.7305 159.6211 147.6258 -94.4837 -26.1051 -134.6301 83.0577 -25.4674 31.6506 -95.7779 -80.981 151.5905 -1.7514 128.6168 -109.7064 112.7198 -116.9121 4.7648 -86.5294 151.6222 18.2065 164.6179 42.7695 -90.6463 64.9045 -45.4852 122.8597 -105.044 -12.1772 -130.965 1.1313 93.9981 165.6482 48.0803 -64.3321 -104.3383 1.1921 125.5514 -128.9182 -13.1402 92.3902 5.979 116.5467 136.7083 -112.724 -92.9558 17.6119 46.3108 165.1471 -62.2206 -91.2246 -178.3735 21.0391 143.2933 56.1444 -104.443 8.3915 -78.7573 120.6553 -43.9483 62.2751 68.6782 -37.9442 165.6536 -17.1322 -123.7546 79.8432 -162.5337 90.8439 -65.5583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00023 0.00029 0.00066 0.00079 0.00083 0.00099 0.00120 0.00128 0.00150 0.00183 0.00184 0.00193 0.00222 0.00227 0.00267 0.00293 0.00328 0.00358 0.00375 0.00386 0.00413 0.00431 0.00483 0.00492 0.00522 0.00534 0.00572 0.00613 0.00636 0.00662 0.00677 0.00691 0.00735 0.00758 0.00811 0.00822 0.00844 0.00888 0.00896 0.00919 0.00947 0.00967 0.00991 0.01020 0.01058 0.01080 0.01097 0.01139 0.01150 0.01188 0.01224 0.01247 0.01304 0.01341 0.01353 0.01399 0.01407 0.01437 0.01445 0.01531 0.01565 0.01565 0.01584 0.01627 0.01665 0.01678 0.01730 0.01779 0.01796 0.01872 0.01930 0.01986 0.02011 0.02142 0.02645 0.03559 0.03625 0.03711 0.03918 0.04000 0.04408 0.04499 0.04549 0.04668 0.05144 0.05195 0.05561 0.05943 0.06445 0.07964 0.17370 0.30966 0.32909 0.36680 0.37107 0.40321 0.41214 0.41539 0.42554 0.43180 0.43526 0.44034 0.44456 0.44724 0.45532 0.45693 0.46137 0.46451 0.46500 0.46717 0.47166 0.47402 0.52495 0.52662 0.52704 0.52741 0.52764 0.52800 0.52856 Angle between quadratic step and forces= 71.38 degrees. 1 2 3 0.00109625 0.00000192 0.00000000 0.00000262 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 3.29837 1.85326 1.85145 1.84925 3.46787 1.82459 1.82391 1.87614 3.47990 3.39531 1.86192 1.85296 3.37195 3.43574 3.36052 3.23397 3.46338 1.85707 3.35145 1.85629 3.29476 3.37994 1.85099 1.82368 3.44358 1.85054 1.84989 3.29203 3.48446 1.86677 1.82355 1.82343 1.86896 3.46222 3.30426 1.87005 1.82353 3.51898 3.39259 1.85371 1.84799 1.86173 1.84947 1.82303 1.86071 3.29946 1.86613 1.85349 1.79835 1.76082 1.84331 1.85050 2.04929 2.04584 1.65271 1.82942 1.96888 1.82491 1.75207 1.62736 2.01036 2.06780 2.06934 1.81600 1.89123 1.77722 1.82582 1.88735 1.91577 1.60514 1.92278 1.83797 1.81073 1.87549 1.71768 2.91311 1.80400 2.09466 1.85349 2.17806 1.73519 1.56483 1.85620 2.13114 1.95746 1.85731 1.73989 1.88451 2.20655 2.12773 1.59805 1.80748 1.71383 1.81196 2.90479 1.86609 1.79004 1.84292 1.46045 2.08409 1.86162 2.23770 1.90725 1.86449 1.46400 1.90380 1.78145 1.99054 2.33545 1.86910 3.07101 3.20796 3.10536 3.01648 3.04078 3.14006 2.85150 2.98070 3.09640 3.00777 3.11512 2.95666 3.11798 3.16054 2.96204 3.05128 3.06612 3.09688 2.98547 3.09796 3.01238 2.99144 3.18941 3.06727 3.10848 3.26137 3.22753 3.06492 3.29979 3.23326 3.13620 3.28758 3.29460 3.15807 3.05592 3.31064 2.91692 -1.30104 0.45991 -1.54244 0.52279 2.28373 1.26532 2.83566 -0.65352 -0.63079 0.93955 -2.54963 1.87516 -2.64796 -0.02991 1.73015 -1.88873 -0.12867 2.18869 -2.17910 -2.00460 -0.08921 -0.01907 1.89632 0.64306 -1.29706 -1.29549 3.04757 2.35669 0.41657 -0.04633 1.79962 1.79569 -2.64155 -1.76315 0.08280 1.65610 -0.08630 -2.76227 1.77852 -0.11536 -1.85776 0.17248 2.15547 -2.15906 -1.93573 0.04727 2.01592 2.26258 -2.03761 -0.06896 0.72833 2.78591 2.57656 -1.64905 -0.45562 -2.34974 1.44963 -0.44449 0.55241 -1.67164 -1.41339 2.64575 -0.03057 2.24479 -1.91474 1.96733 -2.04050 0.08316 -1.51022 2.64631 0.31776 2.87312 0.74647 -1.58208 1.13280 -0.79387 2.14431 -1.83336 -0.21253 -2.28577 0.01975 1.64058 2.89111 0.83916 -1.12281 -1.82105 0.02081 2.19129 -2.25005 -0.22934 1.61251 0.10435 2.03412 2.38601 -1.96740 -1.62239 0.30739 0.80828 2.88236 -1.08595 -1.59217 -3.11320 0.36720 2.50094 0.97990 -1.82287 0.14646 -1.37457 2.10583 -0.76704 1.08690 1.19866 -0.66225 2.89120 -0.29901 -2.15993 1.39353 -2.83675 1.58552 -1.14421 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 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-0.00090 0.00083 0.00044 -0.00022 -0.00022 -0.00003 -0.00032 0.00004 -0.00154 -0.00300 -0.00019 0.00283 0.00120 0.00001 0.00003 -0.00029 0.00079 -0.00115 0.00100 -0.00010 -0.00057 -0.00003 0.00017 0.00060 -0.00009 0.00072 0.00006 0.00041 -0.00011 0.00078 0.00002 -0.00144 0.00009 0.00034 -0.00068 0.00054 -0.00042 0.00051 0.00020 0.00016 -0.00046 0.00034 -0.00011 0.00010 -0.00006 -0.00058 -0.00006 0.00008 -0.00047 0.00050 -0.00007 -0.00036 -0.00051 -0.00012 -0.00024 0.00062 -0.00079 -0.00059 -0.00001 -0.00135 -0.00115 -0.00058 0.00100 0.00073 0.00028 0.00121 0.00095 0.00050 -0.00041 -0.00014 -0.00047 -0.00020 -0.00084 -0.00057 0.00084 0.00072 -0.00085 -0.00097 0.00072 0.00059 0.00123 0.00109 0.00138 0.00124 0.00078 0.00064 0.00105 0.00065 0.00134 0.00094 0.00098 0.00057 -0.00058 -0.00090 -0.00074 -0.00105 -0.00032 -0.00063 -0.00117 -0.00243 -0.00223 -0.00035 -0.00161 -0.00141 0.00019 -0.00106 -0.00086 -0.00045 0.00005 -0.00044 0.00005 -0.00024 0.00008 -0.00019 0.00013 -0.00054 -0.00133 -0.00008 -0.00087 0.00074 0.00204 -0.00008 0.00038 0.00168 -0.00044 -0.00066 0.00411 -0.00135 0.00250 0.00727 0.00182 -0.00124 -0.00025 0.00325 0.00145 0.00099 0.00333 0.00154 0.00108 0.00140 0.00010 0.00086 -0.00199 -0.00189 -0.00440 -0.00430 -0.00096 -0.00086 0.00140 0.00137 0.00350 0.00348 0.00038 0.00036 -0.01137 -0.01151 -0.01199 -0.00001 -0.00050 -0.00008 -0.00227 -0.00276 -0.00233 0.00088 0.00039 0.00082 0.01167 0.01263 -0.00037 -0.00005 0.00056 0.00116 0.00148 0.00209 -0.00411 -0.00379 -0.00318 0.00118 0.00001 -0.00000 -0.00000 -0.00034 0.00002 -0.00001 -0.00007 -0.00008 -0.00024 0.00003 -0.00000 0.00005 0.00045 0.00035 0.00034 0.00052 -0.00000 -0.00032 0.00004 0.00085 0.00029 -0.00005 0.00001 0.00032 -0.00001 0.00000 -0.00124 -0.00003 -0.00006 0.00001 0.00002 0.00005 -0.00081 -0.00038 0.00013 0.00000 -0.00096 -0.00089 -0.00002 0.00007 0.00003 0.00008 0.00000 -0.00004 0.00024 -0.00011 0.00007 -0.00061 -0.00020 -0.00005 0.00017 -0.00154 -0.00015 0.00010 0.00001 0.00153 0.00005 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0.00064 0.00105 0.00065 0.00134 0.00094 0.00098 0.00057 -0.00059 -0.00089 -0.00074 -0.00105 -0.00032 -0.00063 -0.00117 -0.00243 -0.00223 -0.00035 -0.00161 -0.00141 0.00019 -0.00106 -0.00086 -0.00045 0.00005 -0.00045 0.00005 -0.00024 0.00008 -0.00019 0.00013 -0.00054 -0.00133 -0.00008 -0.00087 0.00073 0.00204 -0.00008 0.00037 0.00168 -0.00044 -0.00066 0.00411 -0.00135 0.00250 0.00728 0.00181 -0.00124 -0.00025 0.00324 0.00145 0.00099 0.00333 0.00154 0.00108 0.00140 0.00010 0.00086 -0.00199 -0.00189 -0.00440 -0.00431 -0.00096 -0.00086 0.00140 0.00137 0.00350 0.00348 0.00038 0.00036 -0.01137 -0.01151 -0.01199 -0.00001 -0.00050 -0.00008 -0.00227 -0.00276 -0.00233 0.00088 0.00039 0.00082 0.01167 0.01262 -0.00037 -0.00005 0.00056 0.00116 0.00148 0.00209 -0.00411 -0.00379 -0.00318 3.29955 1.85326 1.85145 1.84925 3.46752 1.82461 1.82390 1.87607 3.47982 3.39508 1.86195 1.85296 3.37201 3.43619 3.36088 3.23432 3.46390 1.85707 3.35113 1.85634 3.29560 3.38023 1.85093 1.82369 3.44389 1.85053 1.84989 3.29078 3.48443 1.86671 1.82356 1.82345 1.86901 3.46142 3.30387 1.87019 1.82353 3.51801 3.39170 1.85369 1.84806 1.86176 1.84955 1.82303 1.86067 3.29970 1.86602 1.85357 1.79774 1.76061 1.84326 1.85066 2.04775 2.04569 1.65281 1.82943 1.97041 1.82496 1.75227 1.62698 2.00954 2.06918 2.06886 1.81596 1.89135 1.77731 1.82568 1.88718 1.91535 1.60455 1.92010 1.83793 1.81087 1.87444 1.71795 2.91088 1.80405 2.09528 1.85346 2.17984 1.73585 1.56548 1.85601 2.12954 1.95656 1.85736 1.74106 1.88518 2.20440 2.12911 1.59714 1.80831 1.71427 1.81174 2.90456 1.86606 1.78971 1.84297 1.45891 2.08110 1.86143 2.24053 1.90844 1.86450 1.46403 1.90351 1.78224 1.98939 2.33646 1.86900 3.07044 3.20793 3.10553 3.01708 3.04068 3.14079 2.85156 2.98110 3.09629 3.00855 3.11514 2.95522 3.11806 3.16088 2.96136 3.05183 3.06570 3.09739 2.98566 3.09812 3.01192 2.99178 3.18930 3.06738 3.10843 3.26079 3.22747 3.06500 3.29931 3.23376 3.13613 3.28722 3.29409 3.15794 3.05569 3.31126 2.91613 -1.30163 0.45989 -1.54379 0.52164 2.28316 1.26632 2.83639 -0.65324 -0.62958 0.94049 -2.54913 1.87475 -2.64810 -0.03038 1.72996 -1.88958 -0.12924 2.18954 -2.17838 -2.00545 -0.09018 -0.01835 1.89691 0.64429 -1.29597 -1.29411 3.04881 2.35747 0.41721 -0.04528 1.80027 1.79703 -2.64061 -1.76217 0.08337 1.65551 -0.08719 -2.76302 1.77746 -0.11568 -1.85839 0.17130 2.15305 -2.16129 -1.93608 0.04566 2.01451 2.26278 -2.03867 -0.06982 0.72789 2.78597 2.57611 -1.64900 -0.45586 -2.34966 1.44944 -0.44436 0.55187 -1.67297 -1.41346 2.64488 -0.02983 2.24683 -1.91482 1.96770 -2.03882 0.08272 -1.51089 2.65042 0.31641 2.87562 0.75374 -1.58026 1.13155 -0.79412 2.14755 -1.83192 -0.21154 -2.28244 0.02128 1.64166 2.89251 0.83926 -1.12195 -1.82303 0.01892 2.18688 -2.25435 -0.23030 1.61165 0.10575 2.03550 2.38951 -1.96393 -1.62200 0.30774 0.79690 2.87085 -1.09795 -1.59218 -3.11371 0.36713 2.49867 0.97714 -1.82521 0.14734 -1.37418 2.10665 -0.75538 1.09953 1.19829 -0.66230 2.89176 -0.29785 -2.15844 1.39562 -2.84086 1.58174 -1.14739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004750 0.001096 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.858974e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1278.6732624777 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435708198 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.481337 0.000000 5.063820 3.555637 0.000000 2.773373 4.208571 7.068240 0.000000 3.352931 4.808076 7.773534 0.965174 0.000000 4.436885 3.121320 3.887317 5.137990 6.052949 0.000000 3.659182 3.173956 3.884603 4.635826 5.572187 0.985288 0.000000 3.174227 3.646304 6.789453 0.992809 1.564068 4.692423 4.365234 0.000000 5.002971 3.589557 3.406094 6.026775 6.937275 0.980544 1.554993 5.613430 0.000000 4.100344 0.978584 4.030426 4.347058 4.990893 2.763140 3.065686 3.625757 3.323742 0.000000 4.074254 1.546050 3.734897 4.518705 5.292630 1.784361 2.188295 3.877062 2.373714 0.982721 0.000000 4.408876 3.568168 0.965532 6.659786 7.336200 4.091107 3.853823 6.505852 3.743131 4.208072 3.949341 0.000000 4.225087 3.883697 1.541336 6.531828 7.279714 3.715615 3.346414 6.446605 3.322430 4.432463 3.982729 0.982308 0.000000 6.125728 4.839439 3.032410 7.629498 8.527849 2.801758 3.089680 7.297413 1.832740 4.762215 3.930454 3.526397 3.037350 0.000000 5.585537 4.848326 2.870736 7.336390 8.231529 2.938855 2.900816 7.126189 2.107518 4.929260 4.109269 3.108453 2.408698 0.979500 0.000000 6.840288 5.682812 3.971201 8.229999 9.155845 3.282543 3.600139 7.904954 2.347300 5.517103 4.631965 4.445652 3.884381 0.965051 1.545917 0.000000 4.583580 5.855050 8.281442 2.807945 3.394295 5.206046 4.761858 2.993622 6.114523 5.638526 5.387429 7.993307 7.576733 7.775122 7.540117 8.074580 0.000000 3.830785 5.260719 7.841930 1.841486 2.441185 5.108947 4.611717 2.162389 6.032723 5.157515 5.032295 7.499840 7.164319 7.695611 7.424442 8.105248 0.979263 0.000000 4.937903 5.583038 8.143304 3.080624 3.704767 4.833518 4.567151 2.939746 5.770404 5.214336 4.960922 7.965709 7.593011 7.508731 7.395828 7.787645 0.978920 1.540408 0.000000 2.783190 1.835117 3.158408 4.528574 5.016734 4.166535 3.856130 4.333904 4.443603 2.806939 3.109900 2.729102 3.179243 5.264766 4.978537 6.184596 6.550284 5.831594 6.537489 0.000000 3.225805 2.276268 2.240571 5.265435 5.838126 3.978510 3.678457 5.089895 4.042782 3.153695 3.223510 1.743509 2.272245 4.561497 4.230784 5.501164 7.027072 6.390034 7.010265 0.987855 0.000000 3.394470 2.463842 3.605050 5.039955 5.377771 5.082733 4.815458 4.860622 5.325992 3.427061 3.894721 3.180285 3.803276 6.038045 5.769995 6.980851 7.290973 6.511284 7.292719 0.964979 1.561680 0.000000 5.698768 5.163131 7.786325 4.062717 4.717264 4.220510 4.347347 3.471502 5.134480 4.509074 4.239326 7.827904 7.547641 6.932063 7.061000 7.172420 2.806148 3.128570 1.843897 6.545887 6.961016 7.306339 0.000000 6.652084 5.919546 8.552354 4.890753 5.457584 4.934440 5.171155 4.268403 5.797117 5.185684 4.948122 8.657314 8.393677 7.561555 7.772951 7.736020 3.496637 3.913001 2.522211 7.397329 7.813856 8.132997 0.964918 0.000000 5.645828 5.079898 7.309686 4.464973 5.241409 3.554744 3.721346 3.936221 4.409913 4.418506 3.943919 7.387886 7.026694 6.154566 6.298460 6.317872 3.077189 3.477948 2.230469 6.440686 6.721442 7.273767 0.989012 1.564155 0.000000 4.526664 5.884843 7.134450 4.402733 5.263315 4.053492 3.436277 4.583626 4.683919 5.733178 5.079078 6.860214 6.176675 5.986958 5.625843 6.099712 2.723573 3.153642 2.978918 6.380424 6.473800 7.287133 3.883188 4.633881 3.364959 0.000000 4.370394 5.798817 7.516073 3.695999 4.497856 4.395804 3.818921 3.909013 5.160814 5.629732 5.111465 7.222695 6.634059 6.628203 6.306812 6.820763 1.742066 2.239935 2.119491 6.358502 6.600915 7.217501 3.363779 4.129388 3.083462 0.989590 0.000000 5.169280 6.804876 7.862634 5.093412 5.890520 4.911437 4.272294 5.382802 5.458021 6.685668 6.020310 7.546761 6.800799 6.605707 6.185683 6.633393 3.208039 3.732992 3.599818 7.188935 7.248673 8.085362 4.647595 5.317871 4.146355 0.964972 1.565315 0.000000 5.741211 5.293688 6.642781 5.363696 6.265463 2.785559 2.947558 4.984003 3.400806 4.722083 3.941908 6.757960 6.230655 4.917211 5.043489 4.905413 3.952775 4.388369 3.406499 6.471560 6.497829 7.395799 2.730046 3.211200 1.748537 2.822127 3.093768 3.530340 0.000000 5.264225 4.502145 5.684788 5.232137 6.161443 1.818117 2.116337 4.802954 2.442747 3.953876 3.097072 5.842326 5.354061 4.046718 4.205952 4.143995 4.341688 4.579469 3.834756 5.679990 5.640699 6.606826 3.102104 3.692677 2.196363 3.137815 3.468289 3.943525 0.980943 0.000000 5.300381 5.468344 6.753845 5.010923 5.923621 3.067737 2.904094 4.808333 3.698581 5.042408 4.273753 6.734870 6.126881 5.149409 5.089509 5.160075 3.411469 3.891991 3.082255 6.420585 6.455858 7.359721 2.984011 3.595217 2.121598 1.862163 2.251040 2.555936 0.977915 1.541684 0.000000 4.303076 3.197735 6.576155 2.698780 3.165970 4.198990 4.247162 1.711345 5.116139 2.758512 3.112363 6.537026 6.571011 6.877462 6.939072 7.457947 3.790561 3.287964 3.273591 4.533373 5.218069 5.069475 2.804925 3.437483 3.313630 5.142323 4.585764 6.044989 4.540861 4.287634 4.711966 0.000000 4.034816 2.279534 5.648843 3.124466 3.698685 3.509800 3.638536 2.209212 4.362097 1.773513 2.196705 5.668303 5.754450 6.063795 6.158282 6.699197 4.346817 3.842658 3.856655 3.789275 4.403441 4.365472 3.246880 3.923994 3.500714 5.201244 4.811548 6.146818 4.410443 3.954698 4.649112 0.985185 0.000000 4.700233 3.750113 6.881211 3.028831 3.609176 3.974597 4.075332 2.148274 4.927125 3.170819 3.256697 6.885155 6.802648 6.747489 6.846410 7.218209 3.289088 3.029252 2.591592 5.160832 5.736021 5.800827 1.832130 2.483326 2.387773 4.601208 4.044521 5.490584 3.773117 3.671517 3.992635 0.978697 1.564210 0.000000 4.460379 4.864886 3.122730 6.634104 7.480162 3.542278 2.973726 6.661101 3.123903 5.218148 4.516291 2.769155 1.788589 2.774673 1.822263 3.285811 7.047991 6.825426 7.137727 4.442493 3.725868 5.222347 7.253296 8.093775 6.590461 5.120741 5.778627 5.580378 5.481387 4.745321 5.215011 6.915604 6.230157 6.922364 0.000000 4.905470 5.733309 3.821474 7.207818 8.027226 4.453177 3.828194 7.338999 4.039189 6.137705 5.456854 3.367514 2.413355 3.514345 2.534972 3.882429 7.559616 7.354021 7.742621 5.124071 4.399505 5.841962 8.005257 8.855636 7.334950 5.497524 6.205848 5.814789 6.170103 5.512487 5.806025 7.733027 7.089837 7.735348 0.964707 0.000000 3.748108 4.530486 3.599958 5.780672 6.646066 3.121664 2.355628 5.854708 2.965628 4.848899 4.135087 3.187625 2.275643 3.183460 2.339852 3.668422 6.088648 5.877380 6.220232 4.217065 3.686083 5.074899 6.465045 7.333184 5.834044 4.193309 4.819486 4.679555 4.808549 4.142604 4.440528 6.219043 5.621890 6.185753 0.984646 1.565298 0.000000 2.730277 4.039018 4.573132 4.208927 5.113487 2.761636 1.778313 4.336502 3.162897 4.247438 3.598721 4.163891 3.484974 4.205545 3.622448 4.665377 4.357438 4.136922 4.541052 4.038640 3.913756 4.960776 5.016966 5.933562 4.504103 2.766421 3.201982 3.414793 3.812766 3.319218 3.288542 4.883829 4.484807 4.783931 2.713230 3.241259 1.746000 0.000000 1.745421 3.662475 4.628389 3.499127 4.345188 3.238384 2.299057 3.725915 3.742661 4.026380 3.584888 4.101430 3.584624 4.852104 4.275046 5.429138 4.205463 3.775190 4.474095 3.438286 3.492098 4.306016 5.099825 6.055071 4.764434 3.213594 3.383866 3.878870 4.410841 3.924865 3.903343 4.504226 4.145184 4.573134 3.222624 3.723025 2.330021 0.987511 0.000000 0.980702 3.509262 5.707946 1.796723 2.397102 4.552187 3.859155 2.264134 5.265566 3.981231 4.047280 5.152210 5.004144 6.603374 6.159351 7.286836 3.873189 3.030596 4.215990 3.217748 3.832953 3.793424 5.052128 5.984381 5.141855 4.353877 3.994270 5.038795 5.514308 5.141771 5.095450 3.585368 3.504673 3.996189 5.202102 5.709215 4.420165 3.113846 2.186456 0.000000 3.202093 4.658311 5.494090 4.095868 5.015000 3.095725 2.203142 4.274300 3.614676 4.727832 4.061206 5.131055 4.439903 4.782369 4.269248 5.099121 3.655632 3.608882 3.891717 4.849754 4.823172 5.768621 4.544828 5.437394 4.015301 1.795279 2.301911 2.446555 3.328487 3.079324 2.621612 4.879860 4.650126 4.620075 3.497533 3.934846 2.526195 0.980826 1.583201 3.355526 0.000000 0.979745 2.719184 4.339597 3.207845 3.751696 4.206068 3.560634 3.356926 4.701558 3.478065 3.568707 3.720166 3.720802 5.761501 5.292652 6.561746 5.207529 4.445530 5.412681 1.808837 2.338262 2.433928 5.890379 6.821952 5.828348 5.135898 5.024116 5.859488 5.919993 5.313389 5.623455 4.179275 3.729308 4.695344 4.328976 4.876110 3.767309 3.041542 2.156940 1.561696 3.692259 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1951,2.0541,1.8313;.9708,1.9334,-1.5604;4.2394,.7001,-.8988;-2.4175,2.2313,.918;-2.9092,3.0513,1.0498;.8356,-1.1593,-1.1604;.7825,-.9298,-.2037;-2.3501,2.1071,-.0647;1.7221,-1.5645,-1.2679;.4859,1.376,-2.2022;.6466,.4581,-1.8901;4.0723,1.0692,-.0224;3.8091,.2975,.5254;3.4318,-2.2126,-1.1427;3.4869,-1.9789,-.1931;3.4246,-3.1773,-1.1676;-3.7193,-.242,1.1877;-3.3139,.6492,1.2086;-3.7398,-.466,.235;1.9326,2.7507,-.2283;2.7385,2.185,-.1486;2.249,3.6547,-.3464;-3.3599,-.8776,-1.5218;-3.997,-1.2302,-2.1549;-2.6864,-1.5877,-1.3796;-1.7637,-2.0268,1.8264;-2.5021,-1.3819,1.6914;-2.0051,-2.5612,2.5928;-1.4521,-2.7253,-.8901;-.6143,-2.2535,-1.0844;-1.5531,-2.6325,.0782;-2.2127,1.6747,-1.7148;-1.2522,1.5626,-1.9028;-2.591,.7722,-1.7306;3.2656,-1.1547,1.417;3.6775,-1.374,2.2613;2.3039,-1.0353,1.5916;.6065,-.6293,1.5402;.4174,.329,1.6851;-.7197,2.1878,1.5043;-.2158,-1.1205,1.751;.7809,2.3774,1.1155; 0.3981867 0.2493981 0.2173048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.45D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74567029492 -1070.74567029 1 1.067093280783e+03 -5.089135682639e+03 1.672652512637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.16D+01 1.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.98D+00 1.38D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.89D-02 1.62D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 4.87D-05 5.68D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.02D-08 1.60D-05. 72 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.40D-11 5.56D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.59D-14 1.82D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.05D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 708 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.764 -1.274 158.146 -1.238 0.396 152.912 147.274 -0.938 146.958 -1.198 0.456 142.456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13339.100S Tue Nov 5 04:26:03 2024 -19.13162 -19.12816 -19.12804 -19.12713 -19.12657 -19.12555 -19.12537 -19.11728 -19.11674 -19.11486 -19.11429 -19.11079 -19.11070 -19.10917 -1.02947 -1.02497 -1.02130 -1.01728 -1.01614 -1.01509 -1.00981 -1.00603 -1.00365 -1.00015 -0.99906 -0.99087 -0.98872 -0.98576 -0.54843 -0.54181 -0.53942 -0.53706 -0.53617 -0.53552 -0.53234 -0.53088 -0.52635 -0.52562 -0.52439 -0.52082 -0.51958 -0.51687 -0.44113 -0.43687 -0.43334 -0.42129 -0.41304 -0.40741 -0.40466 -0.40247 -0.39344 -0.38962 -0.38538 -0.37915 -0.37386 -0.36262 -0.33162 -0.32886 -0.32760 -0.32671 -0.32515 -0.32439 -0.32323 -0.32131 -0.31921 -0.31748 -0.31636 -0.31420 -0.31342 -0.31045 -0.00038 0.02293 0.03609 0.04639 0.05665 0.06320 0.06780 0.08184 0.08679 0.09417 0.10106 0.10752 0.11324 0.11339 0.11655 0.12047 0.13307 0.13560 0.14022 0.14523 0.14624 0.15166 0.15592 0.15835 0.17169 0.17631 0.17855 0.18464 0.18711 0.19166 0.19348 0.19721 0.19909 0.20589 0.20912 0.21142 0.21974 0.22442 0.22707 0.22949 0.23111 0.23345 0.23941 0.24729 0.24870 0.25443 0.26018 0.26198 0.26517 0.26540 0.26902 0.27739 0.28047 0.28126 0.28303 0.28520 0.29073 0.29192 0.29446 0.29553 0.30005 0.30011 0.30637 0.30863 0.31096 0.31766 0.33145 0.33728 0.35038 0.35481 0.38009 0.38954 0.40446 0.41252 0.44491 0.45271 0.45681 0.46477 0.47176 0.48181 0.48815 0.49684 0.51276 0.51833 0.52324 0.53374 0.54066 0.54551 0.55474 0.56433 0.56909 0.57355 0.58042 0.58854 0.59550 0.60918 0.60994 0.61639 0.61995 0.62660 0.63164 0.63860 0.64605 0.65479 0.65783 0.66440 0.67905 0.68441 0.69752 0.70157 0.70405 0.72523 0.93706 0.94536 0.95428 0.95970 0.96904 0.98029 0.98724 0.98781 1.00139 1.00733 1.01547 1.02251 1.02601 1.03082 1.03869 1.04583 1.05054 1.05450 1.05586 1.06347 1.06480 1.07181 1.07531 1.08007 1.08527 1.09034 1.09502 1.10116 1.10481 1.11154 1.11852 1.12352 1.12985 1.13440 1.13727 1.14844 1.15249 1.15542 1.17330 1.18607 1.19156 1.19922 1.22558 1.24332 1.25379 1.26764 1.27765 1.28191 1.29135 1.30033 1.30917 1.31338 1.31963 1.32072 1.33057 1.33111 1.34156 1.34614 1.36199 1.36838 1.37575 1.37854 1.38613 1.39220 1.40183 1.41274 1.41663 1.43447 1.44043 1.44529 1.45721 1.46366 1.47194 1.48124 1.48369 1.50200 1.51102 1.51274 1.51984 1.54097 1.54812 1.55649 1.56679 1.58811 1.59857 1.60165 1.60577 1.61961 1.62994 1.63815 1.65137 1.65574 1.66625 1.68464 1.69691 1.70336 1.71341 1.72584 1.72827 1.73984 1.74248 1.75640 1.76737 1.77857 1.79191 1.79582 1.80777 1.81695 1.82829 1.83627 1.86594 1.87385 2.03127 2.03579 2.03940 2.04887 2.05194 2.05708 2.06576 2.21332 2.21533 2.22459 2.24590 2.27565 2.29374 2.31398 2.31809 2.32741 2.33160 2.35210 2.35765 2.36935 2.37278 2.39679 2.40640 2.43464 2.44338 2.45832 2.48078 2.49912 2.54344 2.55863 2.56589 2.57508 2.59181 2.59783 2.60852 2.68847 2.69046 2.69761 2.70555 2.71026 2.71485 2.72567 2.74793 2.74891 2.76141 2.76370 2.78712 2.80372 2.81912 2.82330 2.82908 2.84403 2.85743 2.87932 2.89818 2.90702 3.06497 3.07091 3.08173 3.08458 3.08639 3.08993 3.09451 3.09712 3.10629 3.10836 3.11293 3.11803 3.12419 3.12573 3.12895 3.13789 3.14974 3.15411 3.16041 3.16451 3.16893 3.17053 3.17657 3.18539 3.18946 3.19429 3.20376 3.21658 3.29848 3.30395 3.30671 3.30990 3.31808 3.32028 3.32984 3.33431 3.34978 3.35127 3.35331 3.35846 3.37725 3.39053 3.68105 3.68876 3.69912 3.70576 3.71479 3.72164 3.72844 3.73653 3.73948 3.74588 3.75440 3.77162 3.77983 3.79763 3.90092 3.91456 3.91836 3.92592 3.92703 3.93344 3.93699 3.93950 3.94335 3.95253 3.95775 3.96264 3.98180 3.99659 5.00698 5.01362 5.01699 5.02089 5.02473 5.03045 5.03217 5.04593 5.04760 5.05096 5.06447 5.07897 5.11677 5.15480 5.38193 5.38723 5.40595 5.40973 5.43082 5.44399 5.45985 5.46648 5.47589 5.48198 5.48865 5.50506 5.50973 5.56906 5.63570 5.65713 5.66695 5.67217 5.67744 5.68389 5.70105 5.70565 5.72439 5.72833 5.76100 5.76754 5.76995 5.77978 49.87984 49.89478 49.90047 49.91676 49.92184 49.92575 49.92768 49.93066 49.93735 49.94758 49.94975 49.95654 49.96691 49.98785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.777853 0.389429 0.305677 -0.765947 0.339629 -0.858745 0.430561 0.423520 0.446168 -0.781337 0.383421 -0.696506 0.400053 -0.726667 0.393293 0.321818 -0.741058 0.377540 0.372683 -0.771563 0.425407 0.344381 -0.772789 0.349145 0.402047 -0.778013 0.410352 0.352622 -0.748212 0.388059 0.376270 -0.794829 0.407945 0.388727 -0.751043 0.354254 0.403653 -0.855265 0.413589 0.392047 0.434821 0.392720 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.006914 -0.002799 0.017984 -0.008488 0.009223 -0.011557 0.009165 -0.001775 -0.021598 -0.015040 0.016117 0.001843 0.006864 -0.006854 0.00000 1.18906701e+00 -1.23085033e+00 1.64258933e+00 1.60764482e+02 -1.27408786e+00 1.58146451e+02 -1.23783941e+00 3.95524200e-01 1.52911702e+02 -8.2040 -3.1881 -0.0005 0.0005 0.0009 10.5844 24.5712 35.3974 38.3384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5365 35.3196 38.2797 42.9092 47.2451 49.6265 54.1382 57.6561 64.1357 67.4974 70.1209 72.9518 78.4510 91.5914 99.9076 144.6039 153.4462 169.2668 174.4502 181.5942 182.7265 186.6008 191.7136 194.2684 201.5423 207.8410 218.9245 223.0780 229.0649 236.8892 239.7831 248.0241 255.6684 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF274/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF274 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1278.6732624777 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435708198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.481337 0.000000 5.063820 3.555637 0.000000 2.773373 4.208571 7.068240 0.000000 3.352931 4.808076 7.773534 0.965174 0.000000 4.436885 3.121320 3.887317 5.137990 6.052949 0.000000 3.659182 3.173956 3.884603 4.635826 5.572187 0.985288 0.000000 3.174227 3.646304 6.789453 0.992809 1.564068 4.692423 4.365234 0.000000 5.002971 3.589557 3.406094 6.026775 6.937275 0.980544 1.554993 5.613430 0.000000 4.100344 0.978584 4.030426 4.347058 4.990893 2.763140 3.065686 3.625757 3.323742 0.000000 4.074254 1.546050 3.734897 4.518705 5.292630 1.784361 2.188295 3.877062 2.373714 0.982721 0.000000 4.408876 3.568168 0.965532 6.659786 7.336200 4.091107 3.853823 6.505852 3.743131 4.208072 3.949341 0.000000 4.225087 3.883697 1.541336 6.531828 7.279714 3.715615 3.346414 6.446605 3.322430 4.432463 3.982729 0.982308 0.000000 6.125728 4.839439 3.032410 7.629498 8.527849 2.801758 3.089680 7.297413 1.832740 4.762215 3.930454 3.526397 3.037350 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4.403441 4.365472 3.246880 3.923994 3.500714 5.201244 4.811548 6.146818 4.410443 3.954698 4.649112 0.985185 0.000000 4.700233 3.750113 6.881211 3.028831 3.609176 3.974597 4.075332 2.148274 4.927125 3.170819 3.256697 6.885155 6.802648 6.747489 6.846410 7.218209 3.289088 3.029252 2.591592 5.160832 5.736021 5.800827 1.832130 2.483326 2.387773 4.601208 4.044521 5.490584 3.773117 3.671517 3.992635 0.978697 1.564210 0.000000 4.460379 4.864886 3.122730 6.634104 7.480162 3.542278 2.973726 6.661101 3.123903 5.218148 4.516291 2.769155 1.788589 2.774673 1.822263 3.285811 7.047991 6.825426 7.137727 4.442493 3.725868 5.222347 7.253296 8.093775 6.590461 5.120741 5.778627 5.580378 5.481387 4.745321 5.215011 6.915604 6.230157 6.922364 0.000000 4.905470 5.733309 3.821474 7.207818 8.027226 4.453177 3.828194 7.338999 4.039189 6.137705 5.456854 3.367514 2.413355 3.514345 2.534972 3.882429 7.559616 7.354021 7.742621 5.124071 4.399505 5.841962 8.005257 8.855636 7.334950 5.497524 6.205848 5.814789 6.170103 5.512487 5.806025 7.733027 7.089837 7.735348 0.964707 0.000000 3.748108 4.530486 3.599958 5.780672 6.646066 3.121664 2.355628 5.854708 2.965628 4.848899 4.135087 3.187625 2.275643 3.183460 2.339852 3.668422 6.088648 5.877380 6.220232 4.217065 3.686083 5.074899 6.465045 7.333184 5.834044 4.193309 4.819486 4.679555 4.808549 4.142604 4.440528 6.219043 5.621890 6.185753 0.984646 1.565298 0.000000 2.730277 4.039018 4.573132 4.208927 5.113487 2.761636 1.778313 4.336502 3.162897 4.247438 3.598721 4.163891 3.484974 4.205545 3.622448 4.665377 4.357438 4.136922 4.541052 4.038640 3.913756 4.960776 5.016966 5.933562 4.504103 2.766421 3.201982 3.414793 3.812766 3.319218 3.288542 4.883829 4.484807 4.783931 2.713230 3.241259 1.746000 0.000000 1.745421 3.662475 4.628389 3.499127 4.345188 3.238384 2.299057 3.725915 3.742661 4.026380 3.584888 4.101430 3.584624 4.852104 4.275046 5.429138 4.205463 3.775190 4.474095 3.438286 3.492098 4.306016 5.099825 6.055071 4.764434 3.213594 3.383866 3.878870 4.410841 3.924865 3.903343 4.504226 4.145184 4.573134 3.222624 3.723025 2.330021 0.987511 0.000000 0.980702 3.509262 5.707946 1.796723 2.397102 4.552187 3.859155 2.264134 5.265566 3.981231 4.047280 5.152210 5.004144 6.603374 6.159351 7.286836 3.873189 3.030596 4.215990 3.217748 3.832953 3.793424 5.052128 5.984381 5.141855 4.353877 3.994270 5.038795 5.514308 5.141771 5.095450 3.585368 3.504673 3.996189 5.202102 5.709215 4.420165 3.113846 2.186456 0.000000 3.202093 4.658311 5.494090 4.095868 5.015000 3.095725 2.203142 4.274300 3.614676 4.727832 4.061206 5.131055 4.439903 4.782369 4.269248 5.099121 3.655632 3.608882 3.891717 4.849754 4.823172 5.768621 4.544828 5.437394 4.015301 1.795279 2.301911 2.446555 3.328487 3.079324 2.621612 4.879860 4.650126 4.620075 3.497533 3.934846 2.526195 0.980826 1.583201 3.355526 0.000000 0.979745 2.719184 4.339597 3.207845 3.751696 4.206068 3.560634 3.356926 4.701558 3.478065 3.568707 3.720166 3.720802 5.761501 5.292652 6.561746 5.207529 4.445530 5.412681 1.808837 2.338262 2.433928 5.890379 6.821952 5.828348 5.135898 5.024116 5.859488 5.919993 5.313389 5.623455 4.179275 3.729308 4.695344 4.328976 4.876110 3.767309 3.041542 2.156940 1.561696 3.692259 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3981867 0.2493981 0.2173048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.45D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74567029491 -1070.74567029 1 1.067093292569e+03 -5.089135685841e+03 1.672652504053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT171.900S Tue Nov 5 04:26:25 2024 -19.13162 -19.12816 -19.12804 -19.12713 -19.12657 -19.12555 -19.12537 -19.11728 -19.11674 -19.11486 -19.11429 -19.11079 -19.11070 -19.10917 -1.02947 -1.02497 -1.02130 -1.01728 -1.01614 -1.01509 -1.00981 -1.00603 -1.00365 -1.00015 -0.99906 -0.99087 -0.98872 -0.98576 -0.54843 -0.54181 -0.53942 -0.53706 -0.53617 -0.53552 -0.53234 -0.53088 -0.52635 -0.52562 -0.52439 -0.52082 -0.51958 -0.51687 -0.44113 -0.43687 -0.43334 -0.42129 -0.41304 -0.40741 -0.40466 -0.40247 -0.39344 -0.38962 -0.38538 -0.37915 -0.37386 -0.36262 -0.33162 -0.32886 -0.32760 -0.32671 -0.32515 -0.32439 -0.32323 -0.32131 -0.31921 -0.31748 -0.31636 -0.31420 -0.31342 -0.31045 -0.00038 0.02293 0.03609 0.04639 0.05665 0.06320 0.06780 0.08184 0.08679 0.09417 0.10106 0.10752 0.11324 0.11339 0.11655 0.12047 0.13307 0.13560 0.14022 0.14523 0.14624 0.15166 0.15592 0.15835 0.17169 0.17631 0.17855 0.18464 0.18711 0.19166 0.19348 0.19721 0.19909 0.20589 0.20912 0.21142 0.21974 0.22442 0.22707 0.22949 0.23111 0.23345 0.23941 0.24729 0.24870 0.25443 0.26018 0.26198 0.26517 0.26540 0.26902 0.27739 0.28047 0.28126 0.28303 0.28520 0.29073 0.29192 0.29446 0.29553 0.30005 0.30011 0.30637 0.30863 0.31096 0.31766 0.33145 0.33728 0.35038 0.35481 0.38009 0.38954 0.40446 0.41252 0.44491 0.45271 0.45681 0.46477 0.47176 0.48181 0.48815 0.49684 0.51276 0.51833 0.52324 0.53374 0.54066 0.54551 0.55474 0.56433 0.56909 0.57355 0.58042 0.58854 0.59550 0.60918 0.60994 0.61639 0.61995 0.62660 0.63164 0.63860 0.64605 0.65479 0.65783 0.66440 0.67905 0.68441 0.69752 0.70157 0.70405 0.72523 0.93706 0.94536 0.95428 0.95970 0.96904 0.98029 0.98724 0.98781 1.00139 1.00733 1.01547 1.02251 1.02601 1.03082 1.03869 1.04583 1.05054 1.05450 1.05586 1.06347 1.06480 1.07181 1.07531 1.08007 1.08527 1.09034 1.09502 1.10116 1.10481 1.11154 1.11852 1.12352 1.12985 1.13440 1.13727 1.14844 1.15249 1.15542 1.17330 1.18607 1.19156 1.19922 1.22558 1.24332 1.25379 1.26764 1.27765 1.28191 1.29135 1.30033 1.30917 1.31338 1.31963 1.32072 1.33057 1.33111 1.34156 1.34614 1.36199 1.36838 1.37575 1.37854 1.38613 1.39220 1.40183 1.41274 1.41663 1.43447 1.44043 1.44529 1.45721 1.46366 1.47194 1.48124 1.48369 1.50200 1.51102 1.51274 1.51984 1.54097 1.54812 1.55649 1.56679 1.58811 1.59857 1.60165 1.60577 1.61961 1.62994 1.63815 1.65137 1.65574 1.66625 1.68464 1.69691 1.70336 1.71341 1.72584 1.72827 1.73984 1.74248 1.75640 1.76737 1.77857 1.79191 1.79582 1.80777 1.81695 1.82829 1.83627 1.86594 1.87385 2.03127 2.03579 2.03940 2.04887 2.05194 2.05708 2.06576 2.21332 2.21533 2.22459 2.24590 2.27565 2.29374 2.31398 2.31809 2.32741 2.33160 2.35210 2.35765 2.36935 2.37278 2.39679 2.40640 2.43464 2.44338 2.45832 2.48078 2.49912 2.54344 2.55863 2.56589 2.57508 2.59181 2.59783 2.60852 2.68847 2.69046 2.69761 2.70555 2.71026 2.71485 2.72567 2.74793 2.74891 2.76141 2.76370 2.78712 2.80372 2.81912 2.82330 2.82908 2.84403 2.85743 2.87932 2.89818 2.90702 3.06497 3.07091 3.08173 3.08458 3.08639 3.08993 3.09451 3.09712 3.10629 3.10836 3.11293 3.11803 3.12419 3.12573 3.12895 3.13788 3.14974 3.15411 3.16041 3.16451 3.16893 3.17053 3.17657 3.18539 3.18946 3.19429 3.20376 3.21658 3.29848 3.30395 3.30671 3.30990 3.31808 3.32028 3.32984 3.33431 3.34978 3.35127 3.35331 3.35846 3.37725 3.39053 3.68105 3.68876 3.69912 3.70576 3.71479 3.72164 3.72844 3.73653 3.73948 3.74588 3.75440 3.77162 3.77983 3.79763 3.90092 3.91456 3.91836 3.92592 3.92703 3.93344 3.93699 3.93950 3.94335 3.95253 3.95775 3.96264 3.98180 3.99659 5.00698 5.01362 5.01699 5.02089 5.02473 5.03045 5.03217 5.04593 5.04760 5.05096 5.06447 5.07897 5.11677 5.15480 5.38193 5.38723 5.40595 5.40973 5.43082 5.44399 5.45985 5.46648 5.47589 5.48198 5.48865 5.50506 5.50973 5.56906 5.63570 5.65713 5.66695 5.67217 5.67744 5.68389 5.70105 5.70565 5.72439 5.72833 5.76100 5.76754 5.76995 5.77978 49.87984 49.89478 49.90047 49.91676 49.92184 49.92575 49.92768 49.93066 49.93735 49.94758 49.94975 49.95654 49.96691 49.98785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.777853 0.389429 0.305677 -0.765947 0.339629 -0.858745 0.430561 0.423520 0.446168 -0.781337 0.383421 -0.696506 0.400052 -0.726667 0.393293 0.321817 -0.741059 0.377540 0.372683 -0.771563 0.425407 0.344381 -0.772789 0.349145 0.402047 -0.778013 0.410352 0.352622 -0.748212 0.388059 0.376270 -0.794829 0.407945 0.388727 -0.751043 0.354254 0.403653 -0.855265 0.413589 0.392047 0.434822 0.392720 -0.00000 3.0223 -3.1285 4.1750 6.0293 -86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362 3.7948 10.5081 -14.3029 -6.5322 5.5748 -6.6362 14.1858 43.2979 48.1356 35.5547 -36.6429 -9.3007 1.1172 -67.2724 31.8875 -35.4434 -3744.5019 -1535.7192 -1237.7801 -116.2097 276.9010 -117.8086 -60.9550 69.2327 -48.6918 -657.3562 -669.7448 -518.8443 -2.3897 -131.5660 45.9297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF274 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7456703 RMSD=1.312e-09 Dipole=1.0284575,1.6370121,-1.3745686 Quadrupole=1.7832456,9.9867523,-11.7699979,4.9033585,-3.1226552,-1.2756412 PG=C01 [X(H28O14)] 0 0.3056843348 -1.6014710554 -2.2111981356 0 1.1612954629 -2.0836412458 1.1287345803 0 4.2872142255 -0.4453168586 0.6962067334 0 -2.2544144617 -2.1982382754 -1.3272503954 0 -2.6744267121 -3.01796558 -1.6156899326 0 0.7397249417 1.0007032876 1.3561885729 0 0.6806947237 0.9614481345 0.3734543992 0 -2.1710565308 -2.2655357422 -0.3402382115 0 1.5890936808 1.4572076445 1.5340734603 0 0.6466150211 -1.7119908094 1.8734531881 0 0.7160611561 -0.7395769047 1.7496442956 0 4.1294521589 -0.6473386498 -0.2346804506 0 3.7833501754 0.1897466788 -0.6147217331 0 3.2300516907 2.2733624511 1.5248810436 0 3.2794358064 2.2385827154 0.5472448852 0 3.1374835333 3.2090626453 1.742183002 0 -3.7786582132 0.1475092317 -1.0849571004 0 -3.2960739823 -0.6802055019 -1.287334515 0 -3.7926218148 0.1753687293 -0.1065335308 0 2.1548971297 -2.527791857 -0.3488109022 0 2.9045630839 -1.8850569558 -0.3214299835 0 2.5537764564 -3.4038405816 -0.4167703817 0 -3.4023266106 0.2642173126 1.6933915323 0 -4.0505445676 0.4236707901 2.3901380242 0 -2.7990248015 1.0479002654 1.6896968148 0 -2.0085832466 2.1973941913 -1.3724615665 0 -2.6824115016 1.4727304499 -1.3621323957 0 -2.3178422878 2.8482249593 -2.0142946151 0 -1.6852163921 2.3697019685 1.4257782489 0 -0.8036090936 1.9487239654 1.5140736735 0 -1.8044269274 2.4616235688 0.459518898 0 -2.0270841623 -2.1578171784 1.3616342602 0 -1.0755182613 -1.9963564425 1.5592242727 0 -2.4837572156 -1.3154660045 1.5609899314 0 3.0878785599 1.7328160591 -1.1929129762 0 3.4550644551 2.1524157918 -1.9801673797 0 2.1362280404 1.5615182462 -1.3787792898 0 0.4839361782 0.9973994271 -1.3935740677 0 0.3771020666 0.0734429875 -1.7253413353 0 -0.5841783305 -1.8817607174 -1.9089435545 0 -0.3844984746 1.4420460272 -1.4942243726 0 0.9375680516 -2.0043358134 -1.5800689066 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3057,-1.6015,-2.2112;1.1613,-2.0836,1.1287;4.2872,-.4453,.6962;-2.2544,-2.1982,-1.3273;-2.6744,-3.018,-1.6157;.7397,1.0007,1.3562;.6807,.9614,.3735;-2.1711,-2.2655,-.3402;1.5891,1.4572,1.5341;.6466,-1.712,1.8735;.7161,-.7396,1.7496;4.1295,-.6473,-.2347;3.7833,.1897,-.6147;3.2301,2.2734,1.5249;3.2794,2.2386,.5472;3.1375,3.2091,1.7422;-3.7787,.1475,-1.085;-3.2961,-.6802,-1.2873;-3.7926,.1754,-.1065;2.1549,-2.5278,-.3488;2.9046,-1.8851,-.3214;2.5538,-3.4038,-.4168;-3.4023,.2642,1.6934;-4.0505,.4237,2.3901;-2.799,1.0479,1.6897;-2.0086,2.1974,-1.3725;-2.6824,1.4727,-1.3621;-2.3178,2.8482,-2.0143;-1.6852,2.3697,1.4258;-.8036,1.9487,1.5141;-1.8044,2.4616,.4595;-2.0271,-2.1578,1.3616;-1.0755,-1.9964,1.5592;-2.4838,-1.3155,1.561;3.0879,1.7328,-1.1929;3.4551,2.1524,-1.9802;2.1362,1.5615,-1.3788;.4839,.9974,-1.3936;.3771,.0734,-1.7253;-.5842,-1.8818,-1.9089;-.3845,1.442,-1.4942;.9376,-2.0043,-1.5801; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF274/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF274 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1278.6732624777 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435708198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.481337 0.000000 5.063820 3.555637 0.000000 2.773373 4.208571 7.068240 0.000000 3.352931 4.808076 7.773534 0.965174 0.000000 4.436885 3.121320 3.887317 5.137990 6.052949 0.000000 3.659182 3.173956 3.884603 4.635826 5.572187 0.985288 0.000000 3.174227 3.646304 6.789453 0.992809 1.564068 4.692423 4.365234 0.000000 5.002971 3.589557 3.406094 6.026775 6.937275 0.980544 1.554993 5.613430 0.000000 4.100344 0.978584 4.030426 4.347058 4.990893 2.763140 3.065686 3.625757 3.323742 0.000000 4.074254 1.546050 3.734897 4.518705 5.292630 1.784361 2.188295 3.877062 2.373714 0.982721 0.000000 4.408876 3.568168 0.965532 6.659786 7.336200 4.091107 3.853823 6.505852 3.743131 4.208072 3.949341 0.000000 4.225087 3.883697 1.541336 6.531828 7.279714 3.715615 3.346414 6.446605 3.322430 4.432463 3.982729 0.982308 0.000000 6.125728 4.839439 3.032410 7.629498 8.527849 2.801758 3.089680 7.297413 1.832740 4.762215 3.930454 3.526397 3.037350 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2.338262 2.433928 5.890379 6.821952 5.828348 5.135898 5.024116 5.859488 5.919993 5.313389 5.623455 4.179275 3.729308 4.695344 4.328976 4.876110 3.767309 3.041542 2.156940 1.561696 3.692259 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1951,2.0541,1.8313;.9708,1.9334,-1.5604;4.2394,.7001,-.8988;-2.4175,2.2313,.918;-2.9092,3.0513,1.0498;.8356,-1.1593,-1.1604;.7825,-.9298,-.2037;-2.3501,2.1071,-.0647;1.7221,-1.5645,-1.2679;.4859,1.376,-2.2022;.6466,.4581,-1.8901;4.0723,1.0692,-.0224;3.8091,.2975,.5254;3.4318,-2.2126,-1.1427;3.4869,-1.9789,-.1931;3.4246,-3.1773,-1.1676;-3.7193,-.242,1.1877;-3.3139,.6492,1.2086;-3.7398,-.466,.235;1.9326,2.7507,-.2283;2.7385,2.185,-.1486;2.249,3.6547,-.3464;-3.3599,-.8776,-1.5218;-3.997,-1.2302,-2.1549;-2.6864,-1.5877,-1.3796;-1.7637,-2.0268,1.8264;-2.5021,-1.3819,1.6914;-2.0051,-2.5612,2.5928;-1.4521,-2.7253,-.8901;-.6143,-2.2535,-1.0844;-1.5531,-2.6325,.0782;-2.2127,1.6747,-1.7148;-1.2522,1.5626,-1.9028;-2.591,.7722,-1.7306;3.2656,-1.1547,1.417;3.6775,-1.374,2.2613;2.3039,-1.0353,1.5916;.6065,-.6293,1.5402;.4174,.329,1.6851;-.7197,2.1878,1.5043;-.2158,-1.1205,1.751;.7809,2.3774,1.1155; 0.3981867 0.2493981 0.2173048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.45D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74567029491 -1070.74567029 1 1.067093292569e+03 -5.089135685841e+03 1.672652504053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT9769.800S Tue Nov 5 04:49:42 2024 -19.13162 -19.12816 -19.12804 -19.12713 -19.12657 -19.12555 -19.12537 -19.11728 -19.11674 -19.11486 -19.11429 -19.11079 -19.11070 -19.10917 -1.02947 -1.02497 -1.02130 -1.01728 -1.01614 -1.01509 -1.00981 -1.00603 -1.00365 -1.00015 -0.99906 -0.99087 -0.98872 -0.98576 -0.54843 -0.54181 -0.53942 -0.53706 -0.53617 -0.53552 -0.53234 -0.53088 -0.52635 -0.52562 -0.52439 -0.52082 -0.51958 -0.51687 -0.44113 -0.43687 -0.43334 -0.42129 -0.41304 -0.40741 -0.40466 -0.40247 -0.39344 -0.38962 -0.38538 -0.37915 -0.37386 -0.36262 -0.33162 -0.32886 -0.32760 -0.32671 -0.32515 -0.32439 -0.32323 -0.32131 -0.31921 -0.31748 -0.31636 -0.31420 -0.31342 -0.31045 -0.00038 0.02293 0.03609 0.04639 0.05665 0.06320 0.06780 0.08184 0.08679 0.09417 0.10106 0.10752 0.11324 0.11339 0.11655 0.12047 0.13307 0.13560 0.14022 0.14523 0.14624 0.15166 0.15592 0.15835 0.17169 0.17631 0.17855 0.18464 0.18711 0.19166 0.19348 0.19721 0.19909 0.20589 0.20912 0.21142 0.21974 0.22442 0.22707 0.22949 0.23111 0.23345 0.23941 0.24729 0.24870 0.25443 0.26018 0.26198 0.26517 0.26540 0.26902 0.27739 0.28047 0.28126 0.28303 0.28520 0.29073 0.29192 0.29446 0.29553 0.30005 0.30011 0.30637 0.30863 0.31096 0.31766 0.33145 0.33728 0.35038 0.35481 0.38009 0.38954 0.40446 0.41252 0.44491 0.45271 0.45681 0.46477 0.47176 0.48181 0.48815 0.49684 0.51276 0.51833 0.52324 0.53374 0.54066 0.54551 0.55474 0.56433 0.56909 0.57355 0.58042 0.58854 0.59550 0.60918 0.60994 0.61639 0.61995 0.62660 0.63164 0.63860 0.64605 0.65479 0.65783 0.66440 0.67905 0.68441 0.69752 0.70157 0.70405 0.72523 0.93706 0.94536 0.95428 0.95970 0.96904 0.98029 0.98724 0.98781 1.00139 1.00733 1.01547 1.02251 1.02601 1.03082 1.03869 1.04583 1.05054 1.05450 1.05586 1.06347 1.06480 1.07181 1.07531 1.08007 1.08527 1.09034 1.09502 1.10116 1.10481 1.11154 1.11852 1.12352 1.12985 1.13440 1.13727 1.14844 1.15249 1.15542 1.17330 1.18607 1.19156 1.19922 1.22558 1.24332 1.25379 1.26764 1.27765 1.28191 1.29135 1.30033 1.30917 1.31338 1.31963 1.32072 1.33057 1.33111 1.34156 1.34614 1.36199 1.36838 1.37575 1.37854 1.38613 1.39220 1.40183 1.41274 1.41663 1.43447 1.44043 1.44529 1.45721 1.46366 1.47194 1.48124 1.48369 1.50200 1.51102 1.51274 1.51984 1.54097 1.54812 1.55649 1.56679 1.58811 1.59857 1.60165 1.60577 1.61961 1.62994 1.63815 1.65137 1.65574 1.66625 1.68464 1.69691 1.70336 1.71341 1.72584 1.72827 1.73984 1.74248 1.75640 1.76737 1.77857 1.79191 1.79582 1.80777 1.81695 1.82829 1.83627 1.86594 1.87385 2.03127 2.03579 2.03940 2.04887 2.05194 2.05708 2.06576 2.21332 2.21533 2.22459 2.24590 2.27565 2.29374 2.31398 2.31809 2.32741 2.33160 2.35210 2.35765 2.36935 2.37278 2.39679 2.40640 2.43464 2.44338 2.45832 2.48078 2.49912 2.54344 2.55863 2.56589 2.57508 2.59181 2.59783 2.60852 2.68847 2.69046 2.69761 2.70555 2.71026 2.71485 2.72567 2.74793 2.74891 2.76141 2.76370 2.78712 2.80372 2.81912 2.82330 2.82908 2.84403 2.85743 2.87932 2.89818 2.90702 3.06497 3.07091 3.08173 3.08458 3.08639 3.08993 3.09451 3.09712 3.10629 3.10836 3.11293 3.11803 3.12419 3.12573 3.12895 3.13788 3.14974 3.15411 3.16041 3.16451 3.16893 3.17053 3.17657 3.18539 3.18946 3.19429 3.20376 3.21658 3.29848 3.30395 3.30671 3.30990 3.31808 3.32028 3.32984 3.33431 3.34978 3.35127 3.35331 3.35846 3.37725 3.39053 3.68105 3.68876 3.69912 3.70576 3.71479 3.72164 3.72844 3.73653 3.73948 3.74588 3.75440 3.77162 3.77983 3.79763 3.90092 3.91456 3.91836 3.92592 3.92703 3.93344 3.93699 3.93950 3.94335 3.95253 3.95775 3.96264 3.98180 3.99659 5.00698 5.01362 5.01699 5.02089 5.02473 5.03045 5.03217 5.04593 5.04760 5.05096 5.06447 5.07897 5.11677 5.15480 5.38193 5.38723 5.40595 5.40973 5.43082 5.44399 5.45985 5.46648 5.47589 5.48198 5.48865 5.50506 5.50973 5.56906 5.63570 5.65713 5.66695 5.67217 5.67744 5.68389 5.70105 5.70565 5.72439 5.72833 5.76100 5.76754 5.76995 5.77978 49.87984 49.89478 49.90047 49.91676 49.92184 49.92575 49.92768 49.93066 49.93735 49.94758 49.94975 49.95654 49.96691 49.98785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.777853 0.389429 0.305677 -0.765947 0.339629 -0.858745 0.430561 0.423520 0.446168 -0.781337 0.383421 -0.696506 0.400052 -0.726667 0.393293 0.321817 -0.741059 0.377540 0.372683 -0.771563 0.425407 0.344381 -0.772789 0.349145 0.402047 -0.778013 0.410352 0.352622 -0.748212 0.388059 0.376270 -0.794829 0.407945 0.388727 -0.751043 0.354254 0.403653 -0.855265 0.413589 0.392047 0.434822 0.392720 -0.00000 3.0223 -3.1285 4.1750 6.0293 -86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362 3.7948 10.5081 -14.3029 -6.5322 5.5748 -6.6362 14.1858 43.2979 48.1356 35.5547 -36.6429 -9.3007 1.1172 -67.2724 31.8875 -35.4434 -3744.5019 -1535.7192 -1237.7801 -116.2097 276.9010 -117.8086 -60.9550 69.2327 -48.6918 -657.3562 -669.7448 -518.8443 -2.3897 -131.5660 45.9297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF274 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7456703 RMSD=1.312e-09 Dipole=1.0284575,1.6370121,-1.3745686 Quadrupole=1.7832456,9.9867523,-11.7699979,4.9033585,-3.1226552,-1.2756412 PG=C01 [X(H28O14)] 0 0.3056843348 -1.6014710554 -2.2111981356 0 1.1612954629 -2.0836412458 1.1287345803 0 4.2872142255 -0.4453168586 0.6962067334 0 -2.2544144617 -2.1982382754 -1.3272503954 0 -2.6744267121 -3.01796558 -1.6156899326 0 0.7397249417 1.0007032876 1.3561885729 0 0.6806947237 0.9614481345 0.3734543992 0 -2.1710565308 -2.2655357422 -0.3402382115 0 1.5890936808 1.4572076445 1.5340734603 0 0.6466150211 -1.7119908094 1.8734531881 0 0.7160611561 -0.7395769047 1.7496442956 0 4.1294521589 -0.6473386498 -0.2346804506 0 3.7833501754 0.1897466788 -0.6147217331 0 3.2300516907 2.2733624511 1.5248810436 0 3.2794358064 2.2385827154 0.5472448852 0 3.1374835333 3.2090626453 1.742183002 0 -3.7786582132 0.1475092317 -1.0849571004 0 -3.2960739823 -0.6802055019 -1.287334515 0 -3.7926218148 0.1753687293 -0.1065335308 0 2.1548971297 -2.527791857 -0.3488109022 0 2.9045630839 -1.8850569558 -0.3214299835 0 2.5537764564 -3.4038405816 -0.4167703817 0 -3.4023266106 0.2642173126 1.6933915323 0 -4.0505445676 0.4236707901 2.3901380242 0 -2.7990248015 1.0479002654 1.6896968148 0 -2.0085832466 2.1973941913 -1.3724615665 0 -2.6824115016 1.4727304499 -1.3621323957 0 -2.3178422878 2.8482249593 -2.0142946151 0 -1.6852163921 2.3697019685 1.4257782489 0 -0.8036090936 1.9487239654 1.5140736735 0 -1.8044269274 2.4616235688 0.459518898 0 -2.0270841623 -2.1578171784 1.3616342602 0 -1.0755182613 -1.9963564425 1.5592242727 0 -2.4837572156 -1.3154660045 1.5609899314 0 3.0878785599 1.7328160591 -1.1929129762 0 3.4550644551 2.1524157918 -1.9801673797 0 2.1362280404 1.5615182462 -1.3787792898 0 0.4839361782 0.9973994271 -1.3935740677 0 0.3771020666 0.0734429875 -1.7253413353 0 -0.5841783305 -1.8817607174 -1.9089435545 0 -0.3844984746 1.4420460272 -1.4942243726 0 0.9375680516 -2.0043358134 -1.5800689066 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3057,-1.6015,-2.2112;1.1613,-2.0836,1.1287;4.2872,-.4453,.6962;-2.2544,-2.1982,-1.3273;-2.6744,-3.018,-1.6157;.7397,1.0007,1.3562;.6807,.9614,.3735;-2.1711,-2.2655,-.3402;1.5891,1.4572,1.5341;.6466,-1.712,1.8735;.7161,-.7396,1.7496;4.1295,-.6473,-.2347;3.7833,.1897,-.6147;3.2301,2.2734,1.5249;3.2794,2.2386,.5472;3.1375,3.2091,1.7422;-3.7787,.1475,-1.085;-3.2961,-.6802,-1.2873;-3.7926,.1754,-.1065;2.1549,-2.5278,-.3488;2.9046,-1.8851,-.3214;2.5538,-3.4038,-.4168;-3.4023,.2642,1.6934;-4.0505,.4237,2.3901;-2.799,1.0479,1.6897;-2.0086,2.1974,-1.3725;-2.6824,1.4727,-1.3621;-2.3178,2.8482,-2.0143;-1.6852,2.3697,1.4258;-.8036,1.9487,1.5141;-1.8044,2.4616,.4595;-2.0271,-2.1578,1.3616;-1.0755,-1.9964,1.5592;-2.4838,-1.3155,1.561;3.0879,1.7328,-1.1929;3.4551,2.1524,-1.9802;2.1362,1.5615,-1.3788;.4839,.9974,-1.3936;.3771,.0734,-1.7253;-.5842,-1.8818,-1.9089;-.3845,1.442,-1.4942;.9376,-2.0043,-1.5801; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF274/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF274 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1278.6732624777 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0435708198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.481337 0.000000 5.063820 3.555637 0.000000 2.773373 4.208571 7.068240 0.000000 3.352931 4.808076 7.773534 0.965174 0.000000 4.436885 3.121320 3.887317 5.137990 6.052949 0.000000 3.659182 3.173956 3.884603 4.635826 5.572187 0.985288 0.000000 3.174227 3.646304 6.789453 0.992809 1.564068 4.692423 4.365234 0.000000 5.002971 3.589557 3.406094 6.026775 6.937275 0.980544 1.554993 5.613430 0.000000 4.100344 0.978584 4.030426 4.347058 4.990893 2.763140 3.065686 3.625757 3.323742 0.000000 4.074254 1.546050 3.734897 4.518705 5.292630 1.784361 2.188295 3.877062 2.373714 0.982721 0.000000 4.408876 3.568168 0.965532 6.659786 7.336200 4.091107 3.853823 6.505852 3.743131 4.208072 3.949341 0.000000 4.225087 3.883697 1.541336 6.531828 7.279714 3.715615 3.346414 6.446605 3.322430 4.432463 3.982729 0.982308 0.000000 6.125728 4.839439 3.032410 7.629498 8.527849 2.801758 3.089680 7.297413 1.832740 4.762215 3.930454 3.526397 3.037350 0.000000 5.585537 4.848326 2.870736 7.336390 8.231529 2.938855 2.900816 7.126189 2.107518 4.929260 4.109269 3.108453 2.408698 0.979500 0.000000 6.840288 5.682812 3.971201 8.229999 9.155845 3.282543 3.600139 7.904954 2.347300 5.517103 4.631965 4.445652 3.884381 0.965051 1.545917 0.000000 4.583580 5.855050 8.281442 2.807945 3.394295 5.206046 4.761858 2.993622 6.114523 5.638526 5.387429 7.993307 7.576733 7.775122 7.540117 8.074580 0.000000 3.830785 5.260719 7.841930 1.841486 2.441185 5.108947 4.611717 2.162389 6.032723 5.157515 5.032295 7.499840 7.164319 7.695611 7.424442 8.105248 0.979263 0.000000 4.937903 5.583038 8.143304 3.080624 3.704767 4.833518 4.567151 2.939746 5.770404 5.214336 4.960922 7.965709 7.593011 7.508731 7.395828 7.787645 0.978920 1.540408 0.000000 2.783190 1.835117 3.158408 4.528574 5.016734 4.166535 3.856130 4.333904 4.443603 2.806939 3.109900 2.729102 3.179243 5.264766 4.978537 6.184596 6.550284 5.831594 6.537489 0.000000 3.225805 2.276268 2.240571 5.265435 5.838126 3.978510 3.678457 5.089895 4.042782 3.153695 3.223510 1.743509 2.272245 4.561497 4.230784 5.501164 7.027072 6.390034 7.010265 0.987855 0.000000 3.394470 2.463842 3.605050 5.039955 5.377771 5.082733 4.815458 4.860622 5.325992 3.427061 3.894721 3.180285 3.803276 6.038045 5.769995 6.980851 7.290973 6.511284 7.292719 0.964979 1.561680 0.000000 5.698768 5.163131 7.786325 4.062717 4.717264 4.220510 4.347347 3.471502 5.134480 4.509074 4.239326 7.827904 7.547641 6.932063 7.061000 7.172420 2.806148 3.128570 1.843897 6.545887 6.961016 7.306339 0.000000 6.652084 5.919546 8.552354 4.890753 5.457584 4.934440 5.171155 4.268403 5.797117 5.185684 4.948122 8.657314 8.393677 7.561555 7.772951 7.736020 3.496637 3.913001 2.522211 7.397329 7.813856 8.132997 0.964918 0.000000 5.645828 5.079898 7.309686 4.464973 5.241409 3.554744 3.721346 3.936221 4.409913 4.418506 3.943919 7.387886 7.026694 6.154566 6.298460 6.317872 3.077189 3.477948 2.230469 6.440686 6.721442 7.273767 0.989012 1.564155 0.000000 4.526664 5.884843 7.134450 4.402733 5.263315 4.053492 3.436277 4.583626 4.683919 5.733178 5.079078 6.860214 6.176675 5.986958 5.625843 6.099712 2.723573 3.153642 2.978918 6.380424 6.473800 7.287133 3.883188 4.633881 3.364959 0.000000 4.370394 5.798817 7.516073 3.695999 4.497856 4.395804 3.818921 3.909013 5.160814 5.629732 5.111465 7.222695 6.634059 6.628203 6.306812 6.820763 1.742066 2.239935 2.119491 6.358502 6.600915 7.217501 3.363779 4.129388 3.083462 0.989590 0.000000 5.169280 6.804876 7.862634 5.093412 5.890520 4.911437 4.272294 5.382802 5.458021 6.685668 6.020310 7.546761 6.800799 6.605707 6.185683 6.633393 3.208039 3.732992 3.599818 7.188935 7.248673 8.085362 4.647595 5.317871 4.146355 0.964972 1.565315 0.000000 5.741211 5.293688 6.642781 5.363696 6.265463 2.785559 2.947558 4.984003 3.400806 4.722083 3.941908 6.757960 6.230655 4.917211 5.043489 4.905413 3.952775 4.388369 3.406499 6.471560 6.497829 7.395799 2.730046 3.211200 1.748537 2.822127 3.093768 3.530340 0.000000 5.264225 4.502145 5.684788 5.232137 6.161443 1.818117 2.116337 4.802954 2.442747 3.953876 3.097072 5.842326 5.354061 4.046718 4.205952 4.143995 4.341688 4.579469 3.834756 5.679990 5.640699 6.606826 3.102104 3.692677 2.196363 3.137815 3.468289 3.943525 0.980943 0.000000 5.300381 5.468344 6.753845 5.010923 5.923621 3.067737 2.904094 4.808333 3.698581 5.042408 4.273753 6.734870 6.126881 5.149409 5.089509 5.160075 3.411469 3.891991 3.082255 6.420585 6.455858 7.359721 2.984011 3.595217 2.121598 1.862163 2.251040 2.555936 0.977915 1.541684 0.000000 4.303076 3.197735 6.576155 2.698780 3.165970 4.198990 4.247162 1.711345 5.116139 2.758512 3.112363 6.537026 6.571011 6.877462 6.939072 7.457947 3.790561 3.287964 3.273591 4.533373 5.218069 5.069475 2.804925 3.437483 3.313630 5.142323 4.585764 6.044989 4.540861 4.287634 4.711966 0.000000 4.034816 2.279534 5.648843 3.124466 3.698685 3.509800 3.638536 2.209212 4.362097 1.773513 2.196705 5.668303 5.754450 6.063795 6.158282 6.699197 4.346817 3.842658 3.856655 3.789275 4.403441 4.365472 3.246880 3.923994 3.500714 5.201244 4.811548 6.146818 4.410443 3.954698 4.649112 0.985185 0.000000 4.700233 3.750113 6.881211 3.028831 3.609176 3.974597 4.075332 2.148274 4.927125 3.170819 3.256697 6.885155 6.802648 6.747489 6.846410 7.218209 3.289088 3.029252 2.591592 5.160832 5.736021 5.800827 1.832130 2.483326 2.387773 4.601208 4.044521 5.490584 3.773117 3.671517 3.992635 0.978697 1.564210 0.000000 4.460379 4.864886 3.122730 6.634104 7.480162 3.542278 2.973726 6.661101 3.123903 5.218148 4.516291 2.769155 1.788589 2.774673 1.822263 3.285811 7.047991 6.825426 7.137727 4.442493 3.725868 5.222347 7.253296 8.093775 6.590461 5.120741 5.778627 5.580378 5.481387 4.745321 5.215011 6.915604 6.230157 6.922364 0.000000 4.905470 5.733309 3.821474 7.207818 8.027226 4.453177 3.828194 7.338999 4.039189 6.137705 5.456854 3.367514 2.413355 3.514345 2.534972 3.882429 7.559616 7.354021 7.742621 5.124071 4.399505 5.841962 8.005257 8.855636 7.334950 5.497524 6.205848 5.814789 6.170103 5.512487 5.806025 7.733027 7.089837 7.735348 0.964707 0.000000 3.748108 4.530486 3.599958 5.780672 6.646066 3.121664 2.355628 5.854708 2.965628 4.848899 4.135087 3.187625 2.275643 3.183460 2.339852 3.668422 6.088648 5.877380 6.220232 4.217065 3.686083 5.074899 6.465045 7.333184 5.834044 4.193309 4.819486 4.679555 4.808549 4.142604 4.440528 6.219043 5.621890 6.185753 0.984646 1.565298 0.000000 2.730277 4.039018 4.573132 4.208927 5.113487 2.761636 1.778313 4.336502 3.162897 4.247438 3.598721 4.163891 3.484974 4.205545 3.622448 4.665377 4.357438 4.136922 4.541052 4.038640 3.913756 4.960776 5.016966 5.933562 4.504103 2.766421 3.201982 3.414793 3.812766 3.319218 3.288542 4.883829 4.484807 4.783931 2.713230 3.241259 1.746000 0.000000 1.745421 3.662475 4.628389 3.499127 4.345188 3.238384 2.299057 3.725915 3.742661 4.026380 3.584888 4.101430 3.584624 4.852104 4.275046 5.429138 4.205463 3.775190 4.474095 3.438286 3.492098 4.306016 5.099825 6.055071 4.764434 3.213594 3.383866 3.878870 4.410841 3.924865 3.903343 4.504226 4.145184 4.573134 3.222624 3.723025 2.330021 0.987511 0.000000 0.980702 3.509262 5.707946 1.796723 2.397102 4.552187 3.859155 2.264134 5.265566 3.981231 4.047280 5.152210 5.004144 6.603374 6.159351 7.286836 3.873189 3.030596 4.215990 3.217748 3.832953 3.793424 5.052128 5.984381 5.141855 4.353877 3.994270 5.038795 5.514308 5.141771 5.095450 3.585368 3.504673 3.996189 5.202102 5.709215 4.420165 3.113846 2.186456 0.000000 3.202093 4.658311 5.494090 4.095868 5.015000 3.095725 2.203142 4.274300 3.614676 4.727832 4.061206 5.131055 4.439903 4.782369 4.269248 5.099121 3.655632 3.608882 3.891717 4.849754 4.823172 5.768621 4.544828 5.437394 4.015301 1.795279 2.301911 2.446555 3.328487 3.079324 2.621612 4.879860 4.650126 4.620075 3.497533 3.934846 2.526195 0.980826 1.583201 3.355526 0.000000 0.979745 2.719184 4.339597 3.207845 3.751696 4.206068 3.560634 3.356926 4.701558 3.478065 3.568707 3.720166 3.720802 5.761501 5.292652 6.561746 5.207529 4.445530 5.412681 1.808837 2.338262 2.433928 5.890379 6.821952 5.828348 5.135898 5.024116 5.859488 5.919993 5.313389 5.623455 4.179275 3.729308 4.695344 4.328976 4.876110 3.767309 3.041542 2.156940 1.561696 3.692259 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1951,2.0541,1.8313;.9708,1.9334,-1.5604;4.2394,.7001,-.8988;-2.4175,2.2313,.918;-2.9092,3.0513,1.0498;.8356,-1.1593,-1.1604;.7825,-.9298,-.2037;-2.3501,2.1071,-.0647;1.7221,-1.5645,-1.2679;.4859,1.376,-2.2022;.6466,.4581,-1.8901;4.0723,1.0692,-.0224;3.8091,.2975,.5254;3.4318,-2.2126,-1.1427;3.4869,-1.9789,-.1931;3.4246,-3.1773,-1.1676;-3.7193,-.242,1.1877;-3.3139,.6492,1.2086;-3.7398,-.466,.235;1.9326,2.7507,-.2283;2.7385,2.185,-.1486;2.249,3.6547,-.3464;-3.3599,-.8776,-1.5218;-3.997,-1.2302,-2.1549;-2.6864,-1.5877,-1.3796;-1.7637,-2.0268,1.8264;-2.5021,-1.3819,1.6914;-2.0051,-2.5612,2.5928;-1.4521,-2.7253,-.8901;-.6143,-2.2535,-1.0844;-1.5531,-2.6325,.0782;-2.2127,1.6747,-1.7148;-1.2522,1.5626,-1.9028;-2.591,.7722,-1.7306;3.2656,-1.1547,1.417;3.6775,-1.374,2.2613;2.3039,-1.0353,1.5916;.6065,-.6293,1.5402;.4174,.329,1.6851;-.7197,2.1878,1.5043;-.2158,-1.1205,1.751;.7809,2.3774,1.1155; 0.3981867 0.2493981 0.2173048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.39D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 868 862 862 862 868 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75662513303 -1070.78236072195 -0.025735588913 -1070.78246112032 -0.000100398375 -1070.78247898334 -0.000017863018 -1070.78248868232 -0.000009698981 -1070.78248875868 -0.000000076356 -1070.78248878430 -0.000000025624 -1070.78248878462 -0.000000000326 -1070.78248878 8 1.066999401417e+03 -5.089431004394e+03 1.673004895269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.90096 1.91121 1.91306 1.96193 1.98946 2.01971 2.04009 2.05631 2.07705 2.09650 2.10921 2.12331 2.13422 2.15226 2.17957 2.18605 2.20560 2.21853 2.23338 2.24664 2.25708 2.26335 2.28127 2.28401 2.29455 2.32304 2.32599 2.34323 2.34741 2.38314 2.39788 2.45261 2.70661 2.72452 2.72748 2.73615 2.75054 2.76036 2.77174 2.77737 2.78240 2.78420 2.79240 2.79991 2.80656 2.81337 2.83179 2.85992 2.86950 2.87972 2.90244 2.90527 2.92176 2.94674 2.96539 2.97225 2.98440 3.00249 3.04267 3.08149 3.10774 3.11623 3.13030 3.14659 3.15678 3.16415 3.16973 3.18331 3.19716 3.21086 3.22469 3.24441 3.24739 3.25477 3.26967 3.27491 3.28393 3.29168 3.29522 3.30079 3.31417 3.32177 3.32630 3.33618 3.34139 3.34367 3.35162 3.36463 3.37379 3.38216 3.39112 3.40420 3.40869 3.41345 3.41980 3.42440 3.42863 3.44204 3.44707 3.45361 3.45467 3.46263 3.46749 3.46925 3.47502 3.48746 3.49582 3.50174 3.50391 3.51249 3.51717 3.52483 3.52801 3.53137 3.54448 3.54620 3.55460 3.55990 3.56512 3.57228 3.57932 3.58841 3.61049 3.61454 3.62531 3.63809 3.64157 3.66024 3.67071 3.71692 3.78751 3.80987 3.81620 3.82174 3.83613 3.84210 3.87552 3.91772 3.94810 3.95695 3.97735 3.98647 3.99814 4.01920 4.02749 4.03148 4.03435 4.04148 4.04895 4.05604 4.06026 4.11029 4.11554 4.13349 4.14663 4.15399 4.17030 4.17879 4.18636 4.19021 4.19493 4.20669 4.21797 4.23086 4.23434 4.25098 4.26451 4.27024 4.28785 4.29298 4.30628 4.31451 4.32713 4.33282 4.33937 4.35333 4.35568 4.36244 4.36578 4.38762 4.39337 4.40362 4.41988 4.43233 4.44018 4.49049 4.63272 4.63745 4.64320 4.65024 4.66118 4.66399 4.66468 4.71634 4.74533 4.75594 4.76103 4.78187 4.79154 4.81034 4.82042 4.84399 4.85771 4.86438 4.87207 4.88295 4.88897 4.89478 4.90582 4.91697 4.92106 4.92964 4.95145 4.96268 5.02633 5.04070 5.04624 5.04928 5.05369 5.07092 5.08065 5.12631 5.14129 5.14919 5.15770 5.16399 5.18084 5.18601 5.19498 5.20221 5.21680 5.22150 5.23282 5.24032 5.24478 5.25185 5.25834 5.26176 5.27931 5.28424 5.29621 5.29892 5.30285 5.30377 5.30597 5.31671 5.32104 5.32450 5.33089 5.33559 5.34250 5.36088 5.36375 5.36956 5.37092 5.38511 5.39536 5.39962 5.40635 5.41381 5.41595 5.42130 5.42427 5.43263 5.43765 5.44297 5.44953 5.45525 5.46012 5.46399 5.47212 5.47736 5.48093 5.48599 5.49237 5.50051 5.50802 5.52613 5.53816 5.55067 5.56144 5.57493 5.57622 5.58072 5.58260 5.58554 5.58928 5.59238 5.59542 5.59726 5.60010 5.60389 5.60721 5.60850 5.61461 5.62081 5.63655 5.64160 5.65393 5.65979 5.66990 5.69491 5.70121 5.70526 5.71333 5.72814 5.73308 5.74392 5.75719 5.76579 5.77871 5.78994 5.79693 5.81210 5.82293 5.87829 5.90026 5.90608 5.91597 5.92497 5.94169 5.95797 5.96648 5.98071 6.00465 6.02973 6.93515 6.94874 6.95227 6.95999 6.96375 6.97950 6.98094 6.98711 6.99376 7.00545 7.00804 7.01252 7.01683 7.02139 7.02826 7.03246 7.04217 7.05164 7.05343 7.07325 7.09211 7.09310 7.11645 7.12314 7.13213 7.15102 7.15578 7.20002 14.35764 14.37744 14.37910 14.38021 14.38253 14.38807 14.38830 14.39139 14.39402 14.39838 14.39977 14.40388 14.40735 14.40847 14.41264 14.41362 14.41534 14.41938 14.42403 14.42848 14.42995 14.43729 14.43987 14.44366 14.45132 14.45644 14.45782 14.46658 14.46984 14.47245 14.47731 14.47955 14.48346 14.49110 14.49691 14.50300 14.50753 14.51297 14.52224 14.52512 14.55757 14.60090 14.66467 14.66891 14.66994 14.67998 14.68125 14.68386 14.68843 14.69462 14.69744 14.70157 14.70781 14.71587 14.72487 14.74575 15.05158 15.05799 15.06000 15.06200 15.06330 15.06826 15.07151 15.07220 15.07502 15.07714 15.08397 15.08495 15.08707 15.08940 50.00081 50.01771 50.02714 50.02750 50.03075 50.04037 50.05547 50.06035 50.07059 50.08474 50.09543 50.10299 50.11377 50.14644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.912434 0.426495 0.291518 -0.816067 0.299608 -0.983834 0.555013 0.520291 0.467459 -0.895252 0.454126 -0.753672 0.457069 -0.756649 0.441921 0.287176 -0.839846 0.421366 0.412639 -0.783045 0.489561 0.303825 -0.775693 0.311451 0.471071 -0.778479 0.475765 0.315852 -0.839668 0.437275 0.398537 -0.916023 0.473594 0.431569 -0.738620 0.306908 0.447393 -0.927224 0.464131 0.458313 0.446568 0.450012 -0.00000 2.9676 -3.0123 4.0716 5.8701 -85.6111 -79.4791 -103.2500 -6.1460 5.2744 -6.3335 3.8356 9.9676 -13.8033 -6.1460 5.2744 -6.3335 13.7068 42.7105 46.9216 33.8026 -34.8746 -8.8531 1.0262 -65.7005 30.3550 -34.1370 -3705.6098 -1527.9398 -1224.8194 -108.2019 268.7869 -111.1429 -59.1710 65.9906 -47.5031 -655.6722 -660.1659 -510.7973 -0.5442 -128.4808 43.4036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF274 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7824888 RMSD=6.899e-09 Dipole=1.0122305,1.5823254,-1.3436194 Quadrupole=1.8726932,9.4716379,-11.3443311,4.6291261,-2.9636875,-1.2018233 PG=C01 [X(H28O14)] 0 0.3056843348 -1.6014710554 -2.2111981356 0 1.1612954629 -2.0836412458 1.1287345803 0 4.2872142255 -0.4453168586 0.6962067334 0 -2.2544144617 -2.1982382754 -1.3272503954 0 -2.6744267121 -3.01796558 -1.6156899326 0 0.7397249417 1.0007032876 1.3561885729 0 0.6806947237 0.9614481345 0.3734543992 0 -2.1710565308 -2.2655357422 -0.3402382115 0 1.5890936808 1.4572076445 1.5340734603 0 0.6466150211 -1.7119908094 1.8734531881 0 0.7160611561 -0.7395769047 1.7496442956 0 4.1294521589 -0.6473386498 -0.2346804506 0 3.7833501754 0.1897466788 -0.6147217331 0 3.2300516907 2.2733624511 1.5248810436 0 3.2794358064 2.2385827154 0.5472448852 0 3.1374835333 3.2090626453 1.742183002 0 -3.7786582132 0.1475092317 -1.0849571004 0 -3.2960739823 -0.6802055019 -1.287334515 0 -3.7926218148 0.1753687293 -0.1065335308 0 2.1548971297 -2.527791857 -0.3488109022 0 2.9045630839 -1.8850569558 -0.3214299835 0 2.5537764564 -3.4038405816 -0.4167703817 0 -3.4023266106 0.2642173126 1.6933915323 0 -4.0505445676 0.4236707901 2.3901380242 0 -2.7990248015 1.0479002654 1.6896968148 0 -2.0085832466 2.1973941913 -1.3724615665 0 -2.6824115016 1.4727304499 -1.3621323957 0 -2.3178422878 2.8482249593 -2.0142946151 0 -1.6852163921 2.3697019685 1.4257782489 0 -0.8036090936 1.9487239654 1.5140736735 0 -1.8044269274 2.4616235688 0.459518898 0 -2.0270841623 -2.1578171784 1.3616342602 0 -1.0755182613 -1.9963564425 1.5592242727 0 -2.4837572156 -1.3154660045 1.5609899314 0 3.0878785599 1.7328160591 -1.1929129762 0 3.4550644551 2.1524157918 -1.9801673797 0 2.1362280404 1.5615182462 -1.3787792898 0 0.4839361782 0.9973994271 -1.3935740677 0 0.3771020666 0.0734429875 -1.7253413353 0 -0.5841783305 -1.8817607174 -1.9089435545 0 -0.3844984746 1.4420460272 -1.4942243726 0 0.9375680516 -2.0043358134 -1.5800689066