Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF172 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:.6295,.0408,-4.0325;-.5199,1.9727,-1.8768;-2.3628,.0795,-.1491;.464,-2.6302,-1.2321;-.2046,-2.4473,-1.9264;1.8776,2.2882,1.6813;1.3338,1.977,2.4313;1.0543,-1.843,-1.2594;2.4912,1.5491,1.5257;-1.0105,1.9127,-2.7245;-1.2505,2.8145,-2.959;-1.874,.1512,.6948;-1.4639,-.7302,.8522;1.4393,-1.2941,2.8454;.7481,-1.6553,2.2558;1.0424,-.4827,3.216;-2.8361,.0318,-1.8922;-3.7414,.2243,-2.1545;-2.2959,.7727,-2.2405;-.5674,-2.1611,1.1309;-1.0956,-2.9142,1.4124;-.2041,-2.3969,.2302;-2.2824,1.3138,3.1022;-2.2507,.9096,2.2084;-2.7032,.6477,3.6559;-1.2624,-1.9101,-3.27;-1.8962,-1.3312,-2.8123;-.608,-1.2852,-3.6382;.3398,1.1402,3.6945;-.6296,1.2221,3.5204;.4706,1.4252,4.6046;3.2351,-.1687,1.2072;2.6132,-.6416,1.8164;4.1216,-.417,1.4857;.2171,1.5729,-.347;.7903,1.9419,.366;-.4975,1.0744,.1068;1.9636,-.3601,-1.2511;2.5647,-.3942,-.4822;.0911,.7747,-3.6852;1.297,.3084,-.9828;1.2652,-.1295,-3.3276; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520720/Gau-1737994.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520720/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF172/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 CONF172 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 R49 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 12 13 14 14 14 15 16 17 17 17 20 20 23 23 23 26 26 29 29 32 32 32 35 35 35 38 38 28 40 42 10 35 12 17 5 8 22 26 7 9 36 29 38 32 11 19 40 13 24 37 20 15 16 33 20 29 18 19 27 21 22 24 25 30 27 28 30 31 33 34 39 36 37 41 39 41 1.8561 0.9743 0.9643 0.9812 1.7445 0.9779 1.8069 0.981 0.9844 1.6245 1.7925 0.9772 0.9732 1.7413 1.8121 1.7395 1.8989 0.9622 1.7849 1.8524 0.9848 1.7344 1.7587 1.7114 0.9777 0.9763 1.6919 1.8033 1.8321 0.9619 0.9809 1.8941 0.9619 0.9995 0.9815 0.963 1.7073 0.9728 0.9769 0.9883 0.9626 0.9907 0.9618 1.8316 0.9865 0.9824 1.7803 0.9766 0.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 28 28 40 10 12 5 5 8 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 24 15 15 16 3 3 3 18 18 19 13 13 13 15 15 21 24 24 25 5 5 27 7 7 7 16 16 30 9 9 9 33 33 34 2 2 2 36 36 37 8 8 39 32 1 1 1 2 3 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 39 40 42 42 35 17 8 22 22 9 36 36 32 11 19 40 19 40 40 13 24 37 24 37 37 16 33 33 18 19 27 19 27 27 15 21 22 21 22 22 25 30 30 27 28 28 16 30 31 30 31 31 33 34 39 34 39 39 36 37 41 37 41 41 39 41 41 38 95.3949 99.094 103.6901 162.7032 164.8883 103.8867 109.2668 99.018 103.3955 99.7234 96.9963 163.9362 106.1392 99.4897 100.8556 119.0105 126.7038 100.1676 106.2874 132.5837 98.1173 110.0174 101.3787 103.4296 104.3925 105.4356 101.0928 120.2788 100.2732 110.9547 105.6864 118.5921 95.6108 104.4299 114.4905 103.9405 115.9597 111.2921 106.1756 104.6405 99.7702 104.1901 102.1298 94.521 103.4823 90.9517 112.1481 116.6055 113.8005 117.1933 105.982 94.7425 123.1017 97.0454 106.1025 106.1762 124.9377 142.5265 102.3605 96.0761 106.1733 99.8693 104.2257 107.196 103.114 103.0985 161.313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 6 4 12 14 14 10 4 12 17 1 23 14 6 12 1 35 4 6 4 12 14 14 10 4 12 17 1 23 14 6 12 1 35 5 7 8 13 15 16 19 22 24 27 28 30 33 36 37 40 41 5 7 8 13 15 16 19 22 24 27 28 30 33 36 37 40 41 26 29 38 20 20 29 17 20 23 26 26 29 32 35 35 10 38 26 29 38 20 20 29 17 20 23 26 26 29 32 35 35 10 38 2 3 3 1 23 1 4 2 6 9 4 1 2 15 4 9 1 2 3 3 1 23 1 4 2 6 9 4 1 2 15 4 9 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 -2 173.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9443 174.3435 177.2639 175.7726 172.8895 167.6048 175.3589 170.6922 170.4636 174.0663 175.7822 174.9467 170.2289 177.3888 173.4938 185.8608 173.7997 172.2221 179.6656 173.5042 176.6119 182.7515 176.9118 183.8084 185.7604 186.5053 171.0714 181.0315 175.8117 183.917 172.2971 191.0243 176.9378 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 28 28 28 42 42 42 40 40 42 42 35 35 35 10 10 10 17 17 17 12 12 12 5 5 5 8 8 8 8 8 22 22 5 5 22 22 9 9 9 36 36 36 7 36 7 7 7 9 9 9 6 6 6 2 2 2 11 11 11 40 40 40 3 3 3 24 24 24 37 37 37 3 3 13 13 37 37 3 3 3 13 13 13 24 24 24 16 16 16 33 33 33 15 15 15 33 33 33 15 15 15 16 16 16 3 3 18 18 19 19 24 24 24 25 25 25 9 33 34 2 2 36 36 37 37 8 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 35 35 35 35 35 35 38 38 10 10 10 10 10 10 26 26 26 26 10 10 10 35 35 35 12 12 12 17 17 17 20 20 20 20 20 20 26 26 26 26 38 38 38 38 29 29 29 29 29 29 9 9 35 35 35 35 35 35 32 32 32 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 39 39 39 38 38 38 38 38 38 39 39 2 11 19 2 11 19 5 27 5 27 11 19 40 36 37 41 13 24 37 18 19 27 13 15 21 13 15 21 27 28 27 28 39 41 39 41 16 30 31 16 30 31 32 32 2 37 41 2 37 41 33 34 39 3 18 27 3 18 27 3 18 27 15 21 22 15 21 22 15 21 22 25 30 25 30 25 30 2 36 41 2 36 41 2 36 41 13 21 22 13 21 22 7 30 31 7 30 31 9 34 39 9 34 39 5 28 5 28 5 28 7 16 31 7 16 31 38 38 38 8 39 8 39 8 39 32 32 101.3934 -138.2452 0.6368 2.2912 122.6526 -98.4654 -106.5206 -4.1164 -2.3107 100.0935 160.0696 35.997 -66.3771 174.5324 -46.4805 59.5603 -82.8575 138.3032 21.5784 -155.1067 -40.0189 60.1068 -40.6703 -150.7346 81.1943 66.7319 -43.3324 -171.4035 -83.8544 20.2998 19.3816 123.5358 170.5799 62.8223 59.1635 -48.5941 -15.7045 -130.6704 104.5472 82.4858 -32.4801 -157.2625 52.4526 -49.3269 137.9495 -6.3669 -112.2423 -117.8831 97.8005 -8.0749 -40.0422 -152.7677 66.9313 8.7396 135.5313 -102.4255 -105.4001 21.3915 143.4347 110.6388 -122.5695 -0.5263 157.4947 -74.6004 41.718 -50.742 77.1628 -166.5188 56.3827 -175.7125 -59.3941 92.0667 -162.2717 -47.7502 57.9114 -153.6016 -47.94 12.7261 168.2811 -85.3692 120.6316 -83.8134 22.5363 -124.319 31.2359 137.5857 21.5223 -104.9414 132.2268 -83.2183 150.318 27.4862 -98.4857 15.1536 141.5325 9.1943 122.8336 -110.7875 99.2102 -135.0338 1.66 -8.4313 117.3247 -105.9815 -2.3501 -98.1096 -150.6288 113.6117 99.4063 3.6468 56.4519 -43.3227 -174.3451 164.0218 64.2471 -66.7752 -36.0972 60.9445 -175.3499 -85.9493 163.2768 128.2176 17.4437 19.2036 -91.5703 -93.8692 14.5435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1297.9925542358 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= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00129 0.00297 0.00321 0.00352 0.00364 0.00416 0.00463 0.00484 0.00563 0.00630 0.00688 0.00782 0.00843 0.00894 0.01010 0.01206 0.01246 0.01304 0.01674 0.01787 0.01838 0.02090 0.02233 0.02328 0.02667 0.02856 0.02955 0.03032 0.03140 0.03202 0.03393 0.03631 0.03711 0.03915 0.04018 0.04030 0.04158 0.04244 0.04386 0.04484 0.04623 0.04655 0.04861 0.04945 0.05051 0.05098 0.05197 0.05234 0.05362 0.05452 0.05478 0.05577 0.05640 0.05712 0.05763 0.05793 0.05829 0.06040 0.06167 0.06214 0.06227 0.06280 0.06356 0.06473 0.06504 0.06672 0.06766 0.06806 0.06907 0.06920 0.06989 0.07163 0.07223 0.07274 0.07329 0.07517 0.07604 0.07731 0.07933 0.07984 0.08386 0.08456 0.09113 0.09182 0.09449 0.09917 0.10742 0.11645 0.12497 0.13444 0.14477 0.39511 0.40651 0.41560 0.42209 0.42695 0.43936 0.46496 0.46783 0.47230 0.48222 0.48398 0.48798 0.49142 0.49332 0.49654 0.50021 0.50542 0.51085 0.51341 0.51602 0.52858 0.54576 0.54862 0.54948 0.55036 0.55060 0.55078 0.55569 -3.14921891e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.50408 1.84887 1.83807 1.85757 3.33742 1.85267 3.42118 1.85503 1.85969 3.21297 3.45401 1.85146 1.84690 3.37872 3.43540 3.37915 3.55049 1.82363 3.40557 3.49900 1.85684 3.30319 3.39232 3.34442 1.85162 1.85030 3.28024 3.42253 3.45674 1.82402 1.85792 3.53198 1.82357 1.87707 1.85867 1.82366 3.30807 1.84714 1.85321 1.86580 1.82357 1.87084 1.82310 3.46369 1.86014 1.85706 3.39815 1.85012 1.85880 1.65312 1.75607 1.80762 2.82089 2.92721 1.80838 1.89452 1.75311 1.81583 1.70446 1.71065 2.88602 1.85739 1.74238 1.76841 2.11526 2.16661 1.74269 1.86564 2.30446 1.69299 2.03241 1.85295 1.57236 1.84077 1.90785 1.80931 2.10638 1.78658 1.88161 1.85069 2.07101 1.69499 1.72492 2.07633 1.78333 2.07575 1.92196 1.85903 1.83702 1.77692 1.93331 1.81287 1.60291 1.80682 1.52624 1.92398 2.10952 1.96361 2.07343 1.85412 1.62566 2.16907 1.65281 1.85571 1.84119 2.21720 2.50244 1.84434 1.60019 1.86664 1.68633 1.80206 1.83823 1.83851 1.80583 2.83176 2.98356 2.99278 3.06730 3.08520 3.12739 3.08548 2.89059 3.01576 2.98600 2.97465 3.02585 3.02082 3.01320 3.01712 3.05461 3.02399 3.23125 3.02038 3.06336 3.15350 3.01097 3.09146 3.23424 3.08112 3.21387 3.18371 3.26392 2.99237 3.14045 3.04944 3.24182 2.96407 3.32872 3.10493 1.82331 -2.37574 0.05844 0.06723 2.15137 -1.69764 -1.94780 -0.13818 -0.13036 1.67926 2.85744 0.64426 -1.13989 2.86061 -0.76501 1.05476 -1.64516 1.94630 0.26243 -2.56837 -0.52077 1.25507 -0.76167 -2.54389 1.43912 1.10889 -0.67333 -2.97351 -1.39782 0.40773 0.41488 2.22043 3.01984 1.12238 1.07786 -0.81959 -0.29945 -2.25653 1.82534 1.42327 -0.53381 -2.73513 0.91759 -0.82801 2.60579 -0.20017 -2.01830 -1.84650 1.63072 -0.18741 -0.66132 -2.61987 1.18592 0.05181 2.30050 -1.83560 -1.97185 0.27684 2.42392 1.83655 -2.19795 -0.05086 2.65342 -1.36225 0.69653 -0.78769 1.47982 -2.74459 0.87928 -3.13639 -1.07761 1.56883 -2.71363 -1.15281 0.84792 -3.01521 -1.01448 0.17642 3.04023 -1.45551 2.07313 -1.34624 0.44121 -2.13530 0.72851 2.51596 0.39897 -1.87680 2.25057 -1.52134 2.48607 0.33026 -1.82641 0.09499 2.30829 0.16092 2.08231 -1.98757 1.81447 -2.26707 0.16854 -0.11634 2.08530 -1.76228 -0.07163 -1.69819 -2.59566 2.06097 1.74465 0.11808 1.17522 -0.45597 -2.78014 3.11406 1.48287 -0.84131 -0.72761 0.92316 3.10600 -1.56627 2.80541 2.19917 0.28767 0.30176 -1.60974 -1.58707 0.33879 0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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0.00000 0.00000 0.00000 -0.00029 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00019 -0.00002 -0.00002 -0.00073 0.00044 -0.00001 -0.00002 0.00012 0.00011 0.00024 0.00035 -0.00001 -0.00024 -0.00031 -0.00002 -0.00005 0.00100 0.00024 0.00001 0.00005 0.00023 0.00010 -0.00040 0.00000 0.00002 0.00026 0.00000 0.00010 -0.00000 -0.00000 -0.00027 -0.00001 0.00003 0.00006 0.00002 -0.00002 -0.00000 -0.00003 -0.00002 -0.00008 0.00003 0.00000 -0.00000 0.00004 -0.00007 -0.00000 0.00029 0.00018 0.00007 -0.00010 0.00023 0.00001 0.00008 -0.00018 0.00027 0.00011 -0.00001 0.00006 -0.00040 0.00044 -0.00020 -0.00030 -0.00016 -0.00007 0.00058 0.00012 -0.00027 -0.00003 -0.00012 0.00011 -0.00043 0.00030 -0.00018 0.00004 0.00035 0.00007 0.00030 -0.00014 -0.00017 -0.00016 0.00020 -0.00001 0.00007 0.00021 0.00035 -0.00029 0.00008 -0.00002 0.00009 0.00033 -0.00053 0.00004 0.00030 -0.00016 -0.00019 0.00012 -0.00036 0.00006 0.00074 -0.00023 -0.00000 0.00013 -0.00016 -0.00002 -0.00033 0.00046 -0.00011 -0.00005 0.00003 0.00015 0.00005 -0.00042 0.00026 -0.00012 -0.00046 0.00027 0.00005 0.00010 -0.00074 -0.00037 -0.00007 0.00017 -0.00047 -0.00021 -0.00046 -0.00017 0.00004 -0.00070 0.00007 -0.00051 -0.00024 -0.00026 0.00024 -0.00012 -0.00024 0.00035 0.00009 0.00008 -0.00035 0.00044 -0.00024 -0.00022 -0.00015 0.00052 -0.00007 0.00035 -0.00004 -0.00002 0.00040 0.00001 0.00037 0.00009 0.00037 0.00008 -0.00087 -0.00046 -0.00026 -0.00007 0.00027 0.00072 -0.00310 -0.00354 -0.00307 0.00337 0.00342 0.00355 -0.00005 -0.00040 -0.00037 0.00012 -0.00024 -0.00020 -0.00018 -0.00023 0.00011 0.00006 -0.00043 -0.00036 -0.00045 -0.00038 0.00054 0.00046 0.00084 0.00032 0.00024 0.00063 -0.00087 -0.00091 0.00022 -0.00002 -0.00041 0.00020 -0.00004 -0.00043 0.00028 0.00030 0.00098 -0.00019 -0.00057 -0.00005 -0.00009 -0.00046 0.00006 -0.00016 -0.00053 -0.00001 -0.00006 -0.00009 -0.00028 0.00031 0.00028 0.00008 0.00012 0.00008 -0.00011 -0.00021 0.00015 -0.00080 -0.00043 -0.00075 -0.00038 0.00021 0.00056 0.00035 -0.00017 0.00019 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0.00003 -0.00014 0.00031 -0.00011 0.00025 0.00002 -0.00008 0.00027 0.00005 0.00064 0.00034 0.00061 0.00031 -0.00087 -0.00037 -0.00017 -0.00010 0.00018 0.00054 -0.00323 -0.00382 -0.00328 0.00370 0.00368 0.00380 0.00029 -0.00007 -0.00001 0.00039 0.00004 0.00010 -0.00033 -0.00037 0.00003 -0.00001 -0.00065 -0.00051 -0.00054 -0.00040 0.00050 0.00037 0.00068 0.00006 -0.00007 0.00023 -0.00101 -0.00093 0.00000 0.00003 -0.00040 -0.00005 -0.00001 -0.00045 0.00048 0.00052 0.00115 -0.00028 -0.00066 -0.00004 0.00000 -0.00037 0.00025 -0.00037 -0.00075 -0.00013 -0.00005 -0.00009 -0.00039 0.00044 0.00040 0.00011 0.00026 0.00022 -0.00007 -0.00019 0.00024 -0.00086 -0.00043 -0.00083 -0.00040 0.00024 0.00060 0.00048 -0.00006 0.00029 0.00017 0.00025 0.00060 0.00048 -0.00058 -0.00051 -0.00078 -0.00032 -0.00025 -0.00052 -0.00018 0.00026 0.00051 -0.00031 0.00013 0.00038 0.00038 0.00054 0.00072 0.00049 0.00066 0.00083 -0.00043 -0.00037 0.00002 0.00009 -0.00019 -0.00013 0.00042 0.00021 -0.00030 0.00071 0.00050 -0.00001 0.00010 -0.00011 0.00056 -0.00005 0.00039 -0.00000 0.00044 0.00006 0.00050 0.00009 -0.00011 3.50399 1.84888 1.83808 1.85759 3.33735 1.85265 3.42164 1.85504 1.85966 3.21216 3.45428 1.85142 1.84686 3.37860 3.43593 3.37946 3.55114 1.82363 3.40536 3.49869 1.85685 3.30347 3.39334 3.34434 1.85162 1.85031 3.28040 3.42274 3.45687 1.82401 1.85793 3.53236 1.82357 1.87718 1.85863 1.82365 3.30767 1.84712 1.85322 1.86584 1.82358 1.87081 1.82309 3.46375 1.86016 1.85699 3.39852 1.85010 1.85878 1.65326 1.75602 1.80758 2.82107 2.92736 1.80839 1.89437 1.75334 1.81584 1.70448 1.71025 2.88631 1.85739 1.74228 1.76835 2.11486 2.16725 1.74253 1.86543 2.30451 1.69275 2.03276 1.85304 1.57211 1.84073 1.90768 1.80930 2.10596 1.78685 1.88133 1.85070 2.07148 1.69508 1.72520 2.07621 1.78305 2.07558 1.92227 1.85902 1.83710 1.77698 1.93368 1.81258 1.60294 1.80679 1.52631 1.92433 2.10886 1.96371 2.07369 1.85406 1.62548 2.16920 1.65249 1.85576 1.84191 2.21697 2.50246 1.84444 1.59992 1.86660 1.68617 1.80247 1.83795 1.83841 1.80586 2.83203 2.98403 2.99250 3.06716 3.08513 3.12694 3.08578 2.89074 3.01608 2.98572 2.97429 3.02580 3.02067 3.01297 3.01729 3.05418 3.02416 3.23161 3.01980 3.06335 3.15338 3.01090 3.09111 3.23445 3.08117 3.21378 3.18379 3.26396 2.99236 3.14019 3.04992 3.24154 2.96410 3.32858 3.10524 1.82320 -2.37549 0.05846 0.06715 2.15164 -1.69759 -1.94716 -0.13784 -0.12975 1.67957 2.85656 0.64389 -1.14005 2.86051 -0.76483 1.05530 -1.64839 1.94248 0.25916 -2.56468 -0.51709 1.25887 -0.76138 -2.54395 1.43911 1.10928 -0.67329 -2.97341 -1.39815 0.40737 0.41490 2.22042 3.01919 1.12187 1.07733 -0.81999 -0.29895 -2.25616 1.82601 1.42333 -0.53388 -2.73490 0.91658 -0.82894 2.60579 -0.20014 -2.01870 -1.84655 1.63071 -0.18785 -0.66084 -2.61935 1.18707 0.05153 2.29984 -1.83564 -1.97185 0.27646 2.42417 1.83618 -2.19869 -0.05099 2.65337 -1.36234 0.69614 -0.78725 1.48022 -2.74448 0.87954 -3.13617 -1.07768 1.56864 -2.71339 -1.15366 0.84749 -3.01603 -1.01488 0.17666 3.04083 -1.45503 2.07307 -1.34595 0.44138 -2.13506 0.72911 2.51644 0.39839 -1.87731 2.24979 -1.52166 2.48583 0.32974 -1.82659 0.09525 2.30880 0.16061 2.08244 -1.98719 1.81485 -2.26653 0.16926 -0.11585 2.08595 -1.76144 -0.07206 -1.69856 -2.59563 2.06105 1.74445 0.11796 1.17564 -0.45575 -2.78044 3.11477 1.48337 -0.84132 -0.72750 0.92305 3.10656 -1.56632 2.80581 2.19917 0.28811 0.30182 -1.60924 -1.58698 0.33868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001502 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.541530e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 12 13 14 14 14 15 16 17 17 17 20 20 23 23 23 26 26 29 29 32 32 32 35 35 35 38 38 28 40 42 10 35 12 17 5 8 22 26 7 9 36 29 38 32 11 19 40 13 24 37 20 15 16 33 20 29 18 19 27 21 22 24 25 30 27 28 30 31 33 34 39 36 37 41 39 41 1.8543 0.9784 0.9727 0.983 1.7661 0.9804 1.8104 0.9816 0.9841 1.7002 1.8278 0.9797 0.9773 1.7879 1.8179 1.7882 1.8788 0.965 1.8021 1.8516 0.9826 1.748 1.7951 1.7698 0.9798 0.9791 1.7358 1.8111 1.8292 0.9652 0.9832 1.869 0.965 0.9933 0.9836 0.965 1.7506 0.9775 0.9807 0.9873 0.965 0.99 0.9647 1.8329 0.9843 0.9827 1.7982 0.979 0.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 28 28 40 10 12 5 5 8 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 24 15 15 16 3 3 3 18 18 19 13 13 13 15 15 21 24 24 25 5 5 27 7 7 7 16 16 30 9 9 9 33 33 34 2 2 2 36 36 37 8 8 39 32 1 1 1 2 3 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 39 40 42 42 35 17 8 22 22 9 36 36 32 11 19 40 19 40 40 13 24 37 24 37 37 16 33 33 18 19 27 19 27 27 15 21 22 21 22 22 25 30 30 27 28 28 16 30 31 30 31 31 33 34 39 34 39 39 36 37 41 37 41 41 39 41 41 38 94.7169 100.6156 103.5692 161.6251 167.717 103.6127 108.5481 100.4458 104.0397 97.6582 98.013 165.357 106.4204 99.8311 101.3224 121.1955 124.1379 99.8486 106.8931 132.0358 97.0011 116.4485 106.1664 90.0895 105.4683 109.3115 103.6657 120.6867 102.3638 107.8086 106.0366 118.6601 97.1157 98.8306 118.9648 102.1773 118.9315 110.1201 106.5145 105.2537 101.8101 110.7707 103.8698 91.8397 103.5229 87.4469 110.2358 120.8668 112.5067 118.799 106.2332 93.1436 124.2788 94.6988 106.3245 105.4926 127.0363 143.379 105.6727 91.684 106.9508 96.6198 103.2505 105.323 105.339 103.4665 162.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 6 4 12 14 14 10 4 12 17 1 23 14 6 12 1 35 4 6 4 12 14 14 10 4 12 17 1 23 14 6 12 1 5 7 8 13 15 16 19 22 24 27 28 30 33 36 37 40 41 5 7 8 13 15 16 19 22 24 27 28 30 33 36 37 40 26 29 38 20 20 29 17 20 23 26 26 29 32 35 35 10 38 26 29 38 20 20 29 17 20 23 26 26 29 32 35 35 10 2 3 3 1 23 1 4 2 6 9 4 1 2 15 4 9 1 2 3 3 1 23 1 4 2 6 9 4 1 2 15 4 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.9452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4734 175.7432 176.7691 179.1862 176.7848 165.6188 172.7904 171.0853 170.4348 173.3687 173.0805 172.6439 172.8684 175.0164 173.2616 185.1367 173.0553 175.5178 180.6822 172.5161 177.1274 185.3083 176.5353 184.1411 182.4131 187.0091 171.4504 179.9344 174.7202 185.7424 169.8285 190.7214 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 28 28 28 42 42 42 40 40 42 42 35 35 35 10 10 10 17 17 17 12 12 12 5 5 5 8 8 8 8 8 22 22 5 5 22 22 9 9 9 36 36 36 7 36 7 7 7 9 9 9 6 6 6 2 2 2 11 11 11 40 40 40 3 3 3 24 24 24 37 37 37 3 3 13 13 37 37 3 3 3 13 13 13 24 24 24 16 16 16 33 33 33 15 15 15 33 33 33 15 15 15 16 16 16 3 3 18 18 19 19 24 24 24 25 25 25 9 33 34 2 2 36 36 37 37 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 35 35 35 35 35 35 38 10 10 10 10 10 10 26 26 26 26 10 10 10 35 35 35 12 12 12 17 17 17 20 20 20 20 20 20 26 26 26 26 38 38 38 38 29 29 29 29 29 29 9 9 35 35 35 35 35 35 32 32 32 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 39 39 39 38 38 38 38 38 38 39 2 11 19 2 11 19 5 27 5 27 11 19 40 36 37 41 13 24 37 18 19 27 13 15 21 13 15 21 27 28 27 28 39 41 39 41 16 30 31 16 30 31 32 32 2 37 41 2 37 41 33 34 39 3 18 27 3 18 27 3 18 27 15 21 22 15 21 22 15 21 22 25 30 25 30 25 30 2 36 41 2 36 41 2 36 41 13 21 22 13 21 22 7 30 31 7 30 31 9 34 39 9 34 39 5 28 5 28 5 28 7 16 31 7 16 31 38 38 38 8 39 8 39 8 39 32 104.4677 -136.1197 3.3483 3.8521 123.2647 -97.2673 -111.6008 -7.9172 -7.4688 96.2147 163.719 36.9135 -65.3106 163.9009 -43.8319 60.4333 -94.2606 111.5148 15.0363 -147.157 -29.838 71.9102 -43.6404 -145.754 82.4555 63.5345 -38.5791 -170.3697 -80.089 23.3614 23.7707 127.2211 173.024 64.3078 61.7569 -46.9593 -17.1571 -129.2897 104.5841 81.5474 -30.5852 -156.7114 52.5742 -47.4418 149.3008 -11.469 -115.6401 -105.7968 93.4335 -10.7376 -37.8909 -150.1075 67.9479 2.9687 131.809 -105.172 -112.9787 15.8616 138.8806 105.2266 -125.9331 -2.914 152.03 -78.0513 39.9083 -45.1314 84.7873 -157.2532 50.3793 -179.702 -61.7425 89.8874 -155.4794 -66.051 48.5822 -172.7586 -58.1253 10.108 174.1925 -83.3943 118.7818 -77.1337 25.2794 -122.3439 41.7405 144.1537 22.8594 -107.5329 128.948 -87.1663 142.4414 18.9223 -104.6454 5.4426 132.2555 9.2198 119.3077 -113.8793 103.9615 -129.8938 9.6566 -6.666 119.4786 -100.971 -4.1039 -97.2991 -148.7201 118.0847 99.9609 6.7656 67.3352 -26.125 -159.2904 178.4222 84.9621 -48.2033 -41.6887 52.893 177.9605 -89.7408 160.7384 126.0031 16.4823 17.2894 -92.2314 -90.9323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0456057931 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:.6295,.0408,-4.0325;-.5199,1.9727,-1.8768;-2.3628,.0795,-.1491;.464,-2.6302,-1.2321;-.2046,-2.4473,-1.9264;1.8776,2.2882,1.6813;1.3338,1.977,2.4313;1.0543,-1.843,-1.2594;2.4912,1.5491,1.5257;-1.0105,1.9127,-2.7245;-1.2505,2.8145,-2.959;-1.874,.1512,.6948;-1.4639,-.7302,.8522;1.4393,-1.2941,2.8454;.7481,-1.6553,2.2558;1.0424,-.4827,3.216;-2.8361,.0318,-1.8923;-3.7413,.2242,-2.1545;-2.2959,.7727,-2.2406;-.5674,-2.1611,1.131;-1.0956,-2.9142,1.4124;-.2041,-2.3969,.2302;-2.2824,1.3138,3.1022;-2.2507,.9096,2.2084;-2.7032,.6477,3.6559;-1.2624,-1.9101,-3.27;-1.8962,-1.3312,-2.8123;-.608,-1.2852,-3.6382;.3398,1.1402,3.6945;-.6296,1.2221,3.5204;.4706,1.4252,4.6046;3.2351,-.1687,1.2072;2.6132,-.6416,1.8164;4.1216,-.417,1.4857;.2171,1.5729,-.347;.7903,1.9419,.366;-.4975,1.0744,.1068;1.9636,-.3601,-1.2511;2.5647,-.3942,-.4822;.0911,.7747,-3.6852;1.297,.3084,-.9828;1.2652,-.1295,-3.3276; 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0.4032766 0.2524797 0.2317142 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= 1.66D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 2.18723029e+00 3.23955489e+00 7.32182109e-02 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 -0.000527902 -0.001858756 -0.003521124 0.001485363 0.000278727 0.002559049 -0.000849375 -0.000210896 -0.001849964 0.000945085 -0.002738890 -0.000296443 -0.001026096 -0.000245793 -0.001466062 0.000673168 0.003498484 -0.000500892 -0.001819544 -0.000821287 0.002470331 0.001541294 0.001524286 -0.000274262 0.002609439 -0.002909570 -0.001042890 -0.000380267 -0.002211836 -0.001748939 -0.000758689 0.002606129 -0.001236922 -0.000361960 0.001585547 0.001249127 0.000350642 -0.001195137 0.000432795 0.001678734 -0.001395489 0.001299188 -0.002384605 -0.001285751 -0.001728886 -0.001231723 0.002627102 0.001113163 0.001164566 -0.002498837 0.001068029 -0.003378962 0.000282909 -0.000830587 0.001606017 0.001804204 -0.001102679 0.001425499 0.001010572 0.001052264 -0.001759326 -0.002547958 0.001281500 -0.000355713 -0.000401811 0.000408458 -0.000412765 0.002182743 0.001378922 0.000353784 -0.001258244 -0.003141034 -0.001883509 -0.001094186 0.001798121 -0.000301534 -0.003344874 -0.000638452 -0.002900392 0.002139528 0.001882136 0.001902782 0.001882180 -0.001430916 0.002029867 -0.000394755 -0.001193644 -0.000587222 0.000222765 -0.000028977 0.000443495 0.000684140 0.002388570 -0.000525946 0.002048697 -0.002157443 -0.000007796 -0.000670672 0.000728649 0.002761397 -0.000650049 0.000751779 0.000846058 0.000955099 -0.001440612 -0.000275825 -0.000363792 -0.000463050 -0.001691268 -0.000275914 0.000958950 0.000700796 -0.001104534 -0.004102440 0.000982648 0.000259599 0.001992121 -0.002526418 0.002835116 0.001116238 -0.001185724 0.002191760 0.000392815 0.003631926 -0.001140555 0.003874013 0.004102440 0.001681668 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74626788464 -1070.74626926051 -0.000001375871 -1070.74626924775 0.000000012762 -1070.74626928269 -0.000000034940 -1070.74626928294 -0.000000000260 -1070.74626928302 -0.000000000076 -1070.74626928 6 1.067093258509e+03 -5.119983362836e+03 1.687750158886e+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) PT29432.900S Tue Nov 5 05:05:02 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 -0.700276 0.391323 0.417634 -0.824115 0.400325 -0.728607 0.387455 0.411937 0.358706 -0.732559 0.353481 -0.804557 0.406102 -0.744618 0.388285 0.378199 -0.732042 0.350516 0.395107 -0.810321 0.342387 0.466868 -0.728824 0.417635 0.311578 -0.767411 0.376191 0.375826 -0.790445 0.440070 0.341106 -0.782966 0.414413 0.346392 -0.889987 0.453613 0.410830 -0.829424 0.427527 0.369026 0.389081 0.344538 -0.00000 -19.13239 -19.13211 -19.12863 -19.12780 -19.12604 -19.12457 -19.11931 -19.11700 -19.11662 -19.11514 -19.11385 -19.11306 -19.11207 -19.11101 -1.03089 -1.02523 -1.02046 -1.02004 -1.01535 -1.01279 -1.01140 -1.00823 -1.00203 -1.00008 -0.99645 -0.99499 -0.98949 -0.98580 -0.55324 -0.54248 -0.54090 -0.53908 -0.53794 -0.53324 -0.53235 -0.53051 -0.52818 -0.52440 -0.52066 -0.52006 -0.51772 -0.51486 -0.44167 -0.43744 -0.43344 -0.42021 -0.41394 -0.41181 -0.40204 -0.39857 -0.39623 -0.39517 -0.38415 -0.37895 -0.37575 -0.36388 -0.33321 -0.33024 -0.32798 -0.32715 -0.32595 -0.32383 -0.32274 -0.31989 -0.31934 -0.31660 -0.31610 -0.31428 -0.31282 -0.31060 0.00003 0.02632 0.03711 0.04235 0.06216 0.06557 0.06889 0.07770 0.09374 0.09470 0.10354 0.11038 0.11208 0.11609 0.12010 0.12288 0.13125 0.13198 0.13963 0.14602 0.14861 0.15372 0.16113 0.16446 0.17079 0.17362 0.17994 0.18045 0.18761 0.19082 0.19532 0.19857 0.20346 0.20509 0.21316 0.21578 0.22227 0.22329 0.22956 0.23217 0.23457 0.24021 0.24266 0.24505 0.25160 0.25411 0.25771 0.26068 0.26701 0.26721 0.27106 0.27323 0.27869 0.28137 0.28278 0.28431 0.28851 0.29115 0.29368 0.29537 0.30084 0.30197 0.30459 0.30870 0.31182 0.32155 0.33614 0.34816 0.35801 0.37734 0.39572 0.40392 0.42424 0.44504 0.45575 0.45786 0.46754 0.47167 0.48190 0.48660 0.49776 0.50847 0.51513 0.51821 0.52552 0.53801 0.54596 0.54861 0.55360 0.55542 0.57096 0.58139 0.58283 0.58969 0.59209 0.59457 0.61088 0.61562 0.62732 0.62791 0.63562 0.63835 0.65221 0.65903 0.67208 0.67415 0.68336 0.69031 0.69631 0.70317 0.70649 0.72673 0.94187 0.95236 0.96321 0.96746 0.96794 0.97285 0.98143 0.98736 0.99600 1.00723 1.01408 1.02020 1.02768 1.03837 1.04189 1.04592 1.05332 1.05534 1.06438 1.06475 1.07252 1.07561 1.08282 1.08637 1.08976 1.09131 1.09997 1.10026 1.10437 1.10942 1.11788 1.12487 1.12657 1.13615 1.14183 1.15153 1.15378 1.16084 1.16597 1.17337 1.19858 1.21798 1.24429 1.25441 1.25877 1.26579 1.27795 1.28413 1.29395 1.29754 1.30582 1.31687 1.32435 1.33209 1.34137 1.34315 1.34988 1.35790 1.36252 1.37395 1.38057 1.38707 1.39744 1.39884 1.40786 1.41838 1.41901 1.43520 1.44954 1.45915 1.46066 1.46697 1.47324 1.49161 1.49406 1.51630 1.52474 1.53013 1.53771 1.54892 1.56293 1.56781 1.57225 1.58131 1.59636 1.60369 1.61240 1.61569 1.62356 1.63795 1.64518 1.65288 1.67738 1.68194 1.69033 1.70189 1.70677 1.72742 1.74250 1.74809 1.75425 1.76861 1.77974 1.78537 1.79222 1.79898 1.81518 1.82834 1.85169 1.85310 1.87628 1.88680 2.02632 2.03388 2.04381 2.05027 2.05462 2.05977 2.20569 2.21813 2.24451 2.25583 2.27091 2.28488 2.29676 2.31102 2.31251 2.33287 2.33489 2.34237 2.36096 2.36872 2.39013 2.39837 2.40921 2.41904 2.42937 2.44392 2.47738 2.49462 2.54736 2.56629 2.57091 2.57362 2.60108 2.60302 2.67119 2.68414 2.68919 2.69175 2.70474 2.71367 2.72826 2.73469 2.74157 2.74802 2.74961 2.77718 2.78918 2.79195 2.81778 2.82233 2.83947 2.85489 2.87223 2.89598 2.90287 2.92175 3.06983 3.07495 3.07717 3.08458 3.09018 3.09606 3.10097 3.10365 3.10816 3.11316 3.11992 3.12747 3.13206 3.13413 3.13734 3.14079 3.15329 3.15466 3.15874 3.16606 3.16805 3.17487 3.17826 3.18206 3.18731 3.19089 3.20458 3.21249 3.29377 3.30673 3.31287 3.31653 3.32218 3.32402 3.33562 3.34108 3.35343 3.35763 3.36152 3.36581 3.37964 3.41885 3.68373 3.68903 3.69809 3.71258 3.71766 3.72441 3.72792 3.73522 3.74205 3.75719 3.76844 3.78013 3.79240 3.81594 3.90821 3.91203 3.91807 3.92526 3.92635 3.93144 3.93573 3.94051 3.94684 3.95550 3.96303 3.97490 3.99391 4.03547 4.99803 5.02219 5.02610 5.02890 5.03512 5.03744 5.04352 5.04572 5.05747 5.06652 5.07275 5.08027 5.12141 5.12444 5.36030 5.38892 5.40803 5.42254 5.43150 5.43896 5.45122 5.47035 5.47884 5.49607 5.50803 5.52420 5.54248 5.57720 5.64803 5.65312 5.66430 5.67066 5.67207 5.67867 5.70373 5.72272 5.73068 5.74995 5.76134 5.77223 5.78026 5.78836 49.87833 49.90305 49.91377 49.91690 49.91881 49.92636 49.92847 49.93634 49.94187 49.95902 49.95994 49.96482 49.96799 49.99028 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 -0.719067 0.384794 0.411902 -0.791245 0.382710 -0.742238 0.383561 0.396466 0.367194 -0.725634 0.354815 -0.802773 0.396535 -0.758919 0.395628 0.384821 -0.728733 0.352891 0.389406 -0.785215 0.348523 0.435225 -0.747321 0.426085 0.321777 -0.774533 0.383896 0.374127 -0.774523 0.427657 0.344532 -0.767262 0.399498 0.353825 -0.873842 0.448420 0.412012 -0.844414 0.441901 0.364861 0.389339 0.363316 0.00000 2.33282371e+00 3.42781179e+00 4.55161012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9294 8.7126 1.1569 10.6022 -105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542 -10.1388 13.9544 -3.8156 -19.9951 19.0258 6.0542 215.7773 29.4591 33.1473 23.2331 116.9646 -23.2331 -22.8870 57.1042 4.9642 38.4504 -3473.0096 -1344.1281 -1127.7102 -95.0446 127.6776 -267.8057 125.7740 214.4022 -25.2423 -652.3822 -962.1137 -524.8064 13.7580 57.7524 -52.7236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7462693 5.426E-9 2.301E-5 15.3129979,-10.842221,-4.4707769,-4.0818746,4.5552709,-17.4403404 C01 [X(H28O14)] -2.6916572 1.2023585 2.9510079 -0.000016166 0.000004461 -0.000014828 0.000020094 0.000017443 0.000031363 0.000071761 -0.000086409 0.000019652 0.000011429 0.000000820 0.000031657 -0.000014024 0.000017481 -0.000006199 0.000009738 0.000006968 0.000038220 0.000032956 0.000015341 -0.000025387 -0.000006983 -0.000021562 0.000000405 -0.000045061 0.000014426 -0.000029577 -0.000002547 -0.000015835 -0.000071580 -0.000010822 0.000004745 0.000025763 -0.000074911 0.000042948 -0.000035017 0.000015398 -0.000018602 0.000024064 -0.000017184 0.000006171 0.000005609 0.000004734 0.000007948 0.000015270 0.000018703 -0.000035180 -0.000018899 -0.000027740 0.000035755 -0.000041639 0.000005263 0.000013821 0.000012401 -0.000006957 -0.000003479 0.000008768 -0.000005632 0.000004723 -0.000003341 0.000005474 0.000005352 0.000002462 -0.000012405 -0.000000507 -0.000027194 0.000000057 -0.000021461 -0.000002002 0.000020691 0.000015290 0.000046362 -0.000001963 0.000008615 -0.000009666 -0.000004160 0.000004861 0.000002029 0.000019417 -0.000013261 0.000004264 -0.000005819 -0.000013698 0.000006159 -0.000067344 0.000010823 0.000021089 0.000011995 -0.000007651 0.000000667 0.000022237 0.000006833 -0.000012679 0.000016494 -0.000036230 0.000011892 0.000012039 0.000017462 -0.000007520 -0.000005307 -0.000002066 -0.000004142 -0.000014873 0.000002675 0.000002362 0.000015570 -0.000006507 0.000025381 0.000015729 0.000016354 -0.000019885 0.000021188 0.000018253 -0.000004969 -0.000033525 0.000005289 0.000002262 0.000010922 -0.000005078 0.000019025 0.000010097 -0.000021490 -0.000029837 0.000001439 0.000004158 0.000007232 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:.693,.0515,-3.8905;-.5701,2.0155,-1.8164;-2.3625,-.0631,-.1721;.5257,-2.6524,-1.289;-.1666,-2.4901,-1.9658;1.9561,2.2566,1.7164;1.4417,1.9491,2.4914;1.0505,-1.8199,-1.2903;2.5511,1.508,1.5146;-1.0201,1.9326,-2.6863;-1.2228,2.8307,-2.9753;-1.9174,-.0236,.7005;-1.5138,-.9059,.8554;1.4069,-1.2559,2.7721;.7075,-1.6709,2.2255;1.0017,-.4458,3.1438;-2.8506,.0107,-1.914;-3.7672,.1844,-2.1618;-2.3298,.7756,-2.2463;-.5686,-2.3731,1.1491;-1.0259,-3.1753,1.4292;-.191,-2.5626,.2502;-2.2046,1.5282,2.92;-2.2021,.9617,2.116;-2.8446,1.1203,3.5161;-1.2687,-1.8908,-3.2951;-1.9123,-1.3227,-2.8276;-.5919,-1.2565,-3.6135;.3775,1.1667,3.7405;-.5735,1.31,3.5171;.4704,1.3838,4.6762;3.2848,-.1781,1.1289;2.6606,-.6491,1.7361;4.1727,-.4557,1.3843;.104,1.6171,-.2333;.7187,1.9355,.4664;-.5738,1.0619,.2117;1.8886,-.2404,-1.2759;2.5282,-.2936,-.5366;.1269,.7871,-3.5812;1.2203,.4059,-.9545;1.2836,-.1149,-3.1358; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF172 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:.693,.0515,-3.8905;-.5701,2.0155,-1.8164;-2.3625,-.0631,-.1721;.5257,-2.6524,-1.289;-.1666,-2.4901,-1.9658;1.9561,2.2566,1.7164;1.4417,1.9491,2.4914;1.0505,-1.8199,-1.2903;2.5511,1.508,1.5146;-1.0201,1.9326,-2.6863;-1.2228,2.8307,-2.9753;-1.9174,-.0236,.7005;-1.5138,-.9059,.8554;1.4069,-1.2559,2.7721;.7075,-1.6709,2.2255;1.0017,-.4458,3.1438;-2.8506,.0107,-1.914;-3.7672,.1844,-2.1618;-2.3298,.7756,-2.2463;-.5686,-2.3731,1.1491;-1.0259,-3.1753,1.4292;-.191,-2.5626,.2502;-2.2046,1.5282,2.92;-2.2021,.9617,2.116;-2.8446,1.1203,3.5161;-1.2687,-1.8908,-3.2951;-1.9123,-1.3227,-2.8276;-.5919,-1.2565,-3.6135;.3775,1.1667,3.7405;-.5735,1.31,3.5171;.4704,1.3838,4.6762;3.2848,-.1781,1.1289;2.6606,-.6491,1.7361;4.1727,-.4557,1.3843;.104,1.6171,-.2333;.7187,1.9355,.4664;-.5738,1.0619,.2117;1.8886,-.2404,-1.2759;2.5282,-.2936,-.5366;.1269,.7871,-3.5812;1.2203,.4059,-.9545;1.2836,-.1149,-3.1358; Optimization 14H2O CONF172 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/CONF172/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 12 13 14 14 14 15 16 17 17 17 20 20 23 23 23 26 26 29 29 32 32 32 35 35 35 38 38 28 40 42 10 35 12 17 5 8 22 26 7 9 36 29 38 32 11 19 40 13 24 37 20 15 16 33 20 29 18 19 27 21 22 24 25 30 27 28 30 31 33 34 39 36 37 41 39 41 1.8543 0.9784 0.9727 0.983 1.7661 0.9804 1.8104 0.9816 0.9841 1.7002 1.8278 0.9797 0.9773 1.7879 1.8179 1.7882 1.8788 0.965 1.8021 1.8516 0.9826 1.748 1.7951 1.7698 0.9798 0.9791 1.7358 1.8111 1.8292 0.9652 0.9832 1.869 0.965 0.9933 0.9836 0.965 1.7506 0.9775 0.9807 0.9873 0.965 0.99 0.9647 1.8329 0.9843 0.9827 1.7982 0.979 0.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 28 28 40 10 12 5 5 8 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 24 15 15 16 3 3 3 18 18 19 13 13 13 15 15 21 24 24 25 5 5 27 7 7 7 16 16 30 9 9 9 33 33 34 2 2 2 36 36 37 8 8 39 32 1 1 1 2 3 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 39 40 42 42 35 17 8 22 22 9 36 36 32 11 19 40 19 40 40 13 24 37 24 37 37 16 33 33 18 19 27 19 27 27 15 21 22 21 22 22 25 30 30 27 28 28 16 30 31 30 31 31 33 34 39 34 39 39 36 37 41 37 41 41 39 41 41 38 94.7169 100.6156 103.5692 161.6251 167.717 103.6127 108.5481 100.4458 104.0397 97.6582 98.013 165.357 106.4204 99.8311 101.3224 121.1955 124.1379 99.8486 106.8931 132.0358 97.0011 116.4485 106.1664 90.0895 105.4683 109.3115 103.6657 120.6867 102.3638 107.8086 106.0366 118.6601 97.1157 98.8306 118.9648 102.1773 118.9315 110.1201 106.5145 105.2537 101.8101 110.7707 103.8698 91.8397 103.5229 87.4469 110.2358 120.8668 112.5067 118.799 106.2332 93.1436 124.2788 94.6988 106.3245 105.4926 127.0363 143.379 105.6727 91.684 106.9508 96.6198 103.2505 105.323 105.339 103.4665 162.248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 6 4 12 14 14 10 4 12 17 1 23 14 6 12 1 35 4 6 4 12 14 14 10 4 12 17 1 23 14 6 12 1 35 5 7 8 13 15 16 19 22 24 27 28 30 33 36 37 40 41 5 7 8 13 15 16 19 22 24 27 28 30 33 36 37 40 41 26 29 38 20 20 29 17 20 23 26 26 29 32 35 35 10 38 26 29 38 20 20 29 17 20 23 26 26 29 32 35 35 10 38 2 3 3 1 23 1 4 2 6 9 4 1 2 15 4 9 1 2 3 3 1 23 1 4 2 6 9 4 1 2 15 4 9 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 -2 170.9452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4734 175.7432 176.7691 179.1862 176.7848 165.6188 172.7904 171.0853 170.4348 173.3687 173.0805 172.6439 172.8684 175.0164 173.2616 185.1367 173.0553 175.5178 180.6822 172.5161 177.1274 185.3083 176.5353 184.1411 182.4131 187.0091 171.4504 179.9344 174.7202 185.7424 169.8285 190.7214 177.8994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 28 28 28 42 42 42 40 40 42 42 35 35 35 10 10 10 17 17 17 12 12 12 5 5 5 8 8 8 8 8 22 22 5 5 22 22 9 9 9 36 36 36 7 36 7 7 7 9 9 9 6 6 6 2 2 2 11 11 11 40 40 40 3 3 3 24 24 24 37 37 37 3 3 13 13 37 37 3 3 3 13 13 13 24 24 24 16 16 16 33 33 33 15 15 15 33 33 33 15 15 15 16 16 16 3 3 18 18 19 19 24 24 24 25 25 25 9 33 34 2 2 36 36 37 37 8 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 35 35 35 35 35 35 38 38 10 10 10 10 10 10 26 26 26 26 10 10 10 35 35 35 12 12 12 17 17 17 20 20 20 20 20 20 26 26 26 26 38 38 38 38 29 29 29 29 29 29 9 9 35 35 35 35 35 35 32 32 32 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 39 39 39 38 38 38 38 38 38 39 39 2 11 19 2 11 19 5 27 5 27 11 19 40 36 37 41 13 24 37 18 19 27 13 15 21 13 15 21 27 28 27 28 39 41 39 41 16 30 31 16 30 31 32 32 2 37 41 2 37 41 33 34 39 3 18 27 3 18 27 3 18 27 15 21 22 15 21 22 15 21 22 25 30 25 30 25 30 2 36 41 2 36 41 2 36 41 13 21 22 13 21 22 7 30 31 7 30 31 9 34 39 9 34 39 5 28 5 28 5 28 7 16 31 7 16 31 38 38 38 8 39 8 39 8 39 32 32 104.4677 -136.1197 3.3483 3.8521 123.2647 -97.2673 -111.6008 -7.9172 -7.4688 96.2147 163.719 36.9135 -65.3106 163.9009 -43.8319 60.4333 -94.2606 111.5148 15.0363 -147.157 -29.838 71.9102 -43.6404 -145.754 82.4555 63.5345 -38.5791 -170.3697 -80.089 23.3614 23.7707 127.2211 173.024 64.3078 61.7569 -46.9593 -17.1571 -129.2897 104.5841 81.5474 -30.5852 -156.7114 52.5742 -47.4418 149.3008 -11.469 -115.6401 -105.7968 93.4335 -10.7376 -37.8909 -150.1075 67.9479 2.9687 131.809 -105.172 -112.9787 15.8616 138.8806 105.2266 -125.9331 -2.914 152.03 -78.0513 39.9083 -45.1314 84.7873 -157.2532 50.3793 -179.702 -61.7425 89.8874 -155.4794 -66.051 48.5822 -172.7586 -58.1253 10.108 174.1925 -83.3943 118.7818 -77.1337 25.2794 -122.3439 41.7405 144.1537 22.8594 -107.5329 128.948 -87.1663 142.4414 18.9223 -104.6454 5.4426 132.2555 9.2198 119.3077 -113.8793 103.9615 -129.8938 9.6566 -6.666 119.4786 -100.971 -4.1039 -97.2991 -148.7201 118.0847 99.9609 6.7656 67.3352 -26.125 -159.2904 178.4222 84.9621 -48.2033 -41.6887 52.893 177.9605 -89.7408 160.7384 126.0031 16.4823 17.2894 -92.2314 -90.9323 19.4111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00014 0.00022 0.00027 0.00035 0.00045 0.00060 0.00086 0.00091 0.00101 0.00113 0.00133 0.00135 0.00157 0.00180 0.00202 0.00225 0.00238 0.00270 0.00306 0.00315 0.00345 0.00381 0.00413 0.00417 0.00432 0.00485 0.00508 0.00519 0.00559 0.00591 0.00623 0.00651 0.00659 0.00686 0.00706 0.00760 0.00781 0.00820 0.00842 0.00896 0.00917 0.00937 0.00943 0.00976 0.00982 0.01019 0.01035 0.01067 0.01087 0.01097 0.01135 0.01152 0.01187 0.01201 0.01225 0.01247 0.01298 0.01306 0.01321 0.01350 0.01378 0.01433 0.01445 0.01486 0.01507 0.01526 0.01546 0.01599 0.01638 0.01718 0.01751 0.01857 0.01920 0.01964 0.02051 0.02079 0.02344 0.02963 0.03817 0.03866 0.03883 0.04202 0.04318 0.04468 0.04701 0.04712 0.04962 0.05290 0.05473 0.05553 0.05877 0.07296 0.33071 0.34666 0.35731 0.36401 0.37073 0.38956 0.41194 0.41665 0.42546 0.42993 0.43595 0.44041 0.44322 0.44546 0.44667 0.45638 0.46253 0.46669 0.46754 0.47142 0.47642 0.48411 0.52656 0.52712 0.52716 0.52731 0.52774 0.52812 Angle between quadratic step and forces= 77.04 degrees. 1 2 3 0.00242003 0.00002090 0.00000000 0.00001737 0.00000783 0.00000783 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.50408 1.84887 1.83807 1.85757 3.33742 1.85267 3.42118 1.85503 1.85969 3.21297 3.45401 1.85146 1.84690 3.37872 3.43540 3.37915 3.55049 1.82363 3.40557 3.49900 1.85684 3.30319 3.39232 3.34442 1.85162 1.85030 3.28024 3.42253 3.45674 1.82402 1.85792 3.53198 1.82357 1.87707 1.85867 1.82366 3.30807 1.84714 1.85321 1.86580 1.82357 1.87084 1.82310 3.46369 1.86014 1.85706 3.39815 1.85012 1.85880 1.65312 1.75607 1.80762 2.82089 2.92721 1.80838 1.89452 1.75311 1.81583 1.70446 1.71065 2.88602 1.85739 1.74238 1.76841 2.11526 2.16661 1.74269 1.86564 2.30446 1.69299 2.03241 1.85295 1.57236 1.84077 1.90785 1.80931 2.10638 1.78658 1.88161 1.85069 2.07101 1.69499 1.72492 2.07633 1.78333 2.07575 1.92196 1.85903 1.83702 1.77692 1.93331 1.81287 1.60291 1.80682 1.52624 1.92398 2.10952 1.96361 2.07343 1.85412 1.62566 2.16907 1.65281 1.85571 1.84119 2.21720 2.50244 1.84434 1.60019 1.86664 1.68633 1.80206 1.83823 1.83851 1.80583 2.83176 2.98356 2.99278 3.06730 3.08520 3.12739 3.08548 2.89059 3.01576 2.98600 2.97465 3.02585 3.02082 3.01320 3.01712 3.05461 3.02399 3.23125 3.02038 3.06336 3.15350 3.01097 3.09146 3.23424 3.08112 3.21387 3.18371 3.26392 2.99237 3.14045 3.04944 3.24182 2.96407 3.32872 3.10493 1.82331 -2.37574 0.05844 0.06723 2.15137 -1.69764 -1.94780 -0.13818 -0.13036 1.67926 2.85744 0.64426 -1.13989 2.86061 -0.76501 1.05476 -1.64516 1.94630 0.26243 -2.56837 -0.52077 1.25507 -0.76167 -2.54389 1.43912 1.10889 -0.67333 -2.97351 -1.39782 0.40773 0.41488 2.22043 3.01984 1.12238 1.07786 -0.81959 -0.29945 -2.25653 1.82534 1.42327 -0.53381 -2.73513 0.91759 -0.82801 2.60579 -0.20017 -2.01830 -1.84650 1.63072 -0.18741 -0.66132 -2.61987 1.18592 0.05181 2.30050 -1.83560 -1.97185 0.27684 2.42392 1.83655 -2.19795 -0.05086 2.65342 -1.36225 0.69653 -0.78769 1.47982 -2.74459 0.87928 -3.13639 -1.07761 1.56883 -2.71363 -1.15281 0.84792 -3.01521 -1.01448 0.17642 3.04023 -1.45551 2.07313 -1.34624 0.44121 -2.13530 0.72851 2.51596 0.39897 -1.87680 2.25057 -1.52134 2.48607 0.33026 -1.82641 0.09499 2.30829 0.16092 2.08231 -1.98757 1.81447 -2.26707 0.16854 -0.11634 2.08530 -1.76228 -0.07163 -1.69819 -2.59566 2.06097 1.74465 0.11808 1.17522 -0.45597 -2.78014 3.11406 1.48287 -0.84131 -0.72761 0.92316 3.10600 -1.56627 2.80541 2.19917 0.28767 0.30176 -1.60974 -1.58707 0.33879 0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00004 0.00007 0.00000 -0.00008 0.00092 0.00011 -0.00010 -0.00158 -0.00131 -0.00006 -0.00010 -0.00020 0.00093 0.00148 0.00169 0.00001 -0.00008 -0.00027 0.00005 0.00177 0.00171 -0.00039 0.00001 -0.00014 0.00025 -0.00045 0.00160 -0.00003 0.00000 0.00001 -0.00001 0.00016 -0.00018 -0.00002 -0.00031 -0.00008 -0.00001 -0.00007 -0.00003 -0.00007 -0.00002 -0.00190 0.00004 -0.00012 0.00265 0.00008 -0.00020 0.00148 0.00003 -0.00013 0.00015 0.00182 -0.00008 -0.00013 0.00172 0.00007 -0.00001 -0.00141 0.00123 -0.00024 -0.00097 0.00127 -0.00356 0.00470 -0.00144 0.00013 0.00330 -0.00122 -0.00283 0.00085 -0.00054 -0.00021 -0.00198 -0.00021 -0.00310 0.00083 -0.00600 0.00005 0.00710 0.00206 0.00148 0.00005 -0.00226 -0.00040 0.00087 0.00005 -0.00001 0.00045 0.00196 0.00111 -0.00006 -0.00014 -0.00012 0.00128 -0.00301 0.00051 0.00113 0.00027 -0.00004 0.00104 -0.00227 0.00008 0.00322 -0.00113 0.00085 0.00089 -0.00256 -0.00009 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0.00015 0.00329 -0.00123 -0.00283 0.00085 -0.00053 -0.00021 -0.00198 -0.00021 -0.00309 0.00081 -0.00599 0.00003 0.00709 0.00206 0.00149 0.00005 -0.00226 -0.00040 0.00087 0.00005 -0.00002 0.00045 0.00196 0.00111 -0.00006 -0.00014 -0.00012 0.00128 -0.00301 0.00051 0.00113 0.00027 -0.00004 0.00104 -0.00227 0.00008 0.00322 -0.00113 0.00085 0.00089 -0.00257 -0.00009 -0.00040 -0.00078 -0.00333 -0.00097 -0.00015 0.00328 0.00099 0.00023 -0.00004 -0.00054 -0.00016 -0.00068 0.00114 0.00024 0.00100 -0.00082 -0.00024 -0.00098 0.00004 0.00100 0.00052 -0.00000 0.00262 -0.00029 0.00077 0.00008 0.00109 -0.00089 -0.00106 0.00152 -0.00012 0.00034 0.00137 -0.00030 -0.00027 0.00046 0.00001 0.00056 -0.00030 0.00079 -0.00243 0.00140 -0.00138 -0.00269 0.00114 -0.00164 0.00126 0.00235 0.00133 0.00242 -0.00648 -0.00189 -0.00042 -0.00092 0.00453 0.00304 -0.03158 -0.03221 -0.03108 0.03530 0.03427 0.03507 -0.00013 -0.00123 -0.00141 0.00046 -0.00063 -0.00081 0.00044 0.00034 0.00259 0.00249 -0.00331 -0.00157 -0.00364 -0.00190 0.00381 0.00315 0.00436 0.00242 0.00176 0.00298 -0.00753 -0.00715 0.00350 -0.00211 -0.00130 0.00340 -0.00221 -0.00140 0.00492 0.00449 0.00797 -0.00470 -0.00805 0.00100 -0.00215 -0.00549 0.00355 -0.00365 -0.00700 0.00205 -0.00125 -0.00009 -0.00215 0.00045 0.00161 -0.00045 -0.00012 0.00104 -0.00101 -0.00115 0.00121 -0.00211 0.00025 -0.00273 -0.00037 0.00151 0.00503 0.00403 0.00150 0.00503 0.00402 -0.00158 0.00194 0.00094 -0.00034 -0.00152 -0.00210 0.00103 -0.00014 -0.00072 0.00043 0.00183 0.00364 -0.00205 -0.00066 0.00116 -0.00022 0.00103 0.00213 0.00074 0.00199 0.00309 -0.00428 -0.00411 -0.00037 -0.00020 -0.00376 -0.00358 -0.00248 -0.00272 -0.00529 -0.00165 -0.00188 -0.00445 0.00027 -0.00009 0.00265 -0.00257 0.00204 -0.00284 0.00177 -0.00226 0.00236 0.00154 -0.00076 3.50416 1.84882 1.83803 1.85765 3.33743 1.85259 3.42210 1.85513 1.85959 3.21138 3.45269 1.85140 1.84680 3.37852 3.43633 3.38063 3.55218 1.82364 3.40549 3.49873 1.85690 3.30496 3.39402 3.34403 1.85162 1.85016 3.28050 3.42208 3.45834 1.82399 1.85793 3.53199 1.82356 1.87722 1.85849 1.82364 3.30776 1.84706 1.85320 1.86573 1.82355 1.87078 1.82308 3.46179 1.86018 1.85693 3.40081 1.85021 1.85861 1.65460 1.75610 1.80749 2.82103 2.92897 1.80830 1.89438 1.75483 1.81590 1.70445 1.70924 2.88725 1.85714 1.74142 1.76968 2.11171 2.17131 1.74124 1.86579 2.30775 1.69175 2.02958 1.85380 1.57182 1.84056 1.90587 1.80909 2.10329 1.78739 1.87563 1.85072 2.07810 1.69705 1.72641 2.07638 1.78107 2.07535 1.92283 1.85908 1.83701 1.77737 1.93528 1.81398 1.60285 1.80668 1.52612 1.92526 2.10651 1.96412 2.07456 1.85439 1.62562 2.17012 1.65054 1.85580 1.84441 2.21607 2.50329 1.84522 1.59762 1.86655 1.68593 1.80128 1.83490 1.83754 1.80568 2.83505 2.98454 2.99300 3.06726 3.08466 3.12723 3.08480 2.89173 3.01601 2.98700 2.97382 3.02561 3.01985 3.01325 3.01812 3.05513 3.02399 3.23386 3.02009 3.06414 3.15358 3.01206 3.09057 3.23318 3.08264 3.21375 3.18405 3.26530 2.99207 3.14018 3.04991 3.24183 2.96463 3.32842 3.10572 1.82088 -2.37434 0.05706 0.06454 2.15251 -1.69927 -1.94655 -0.13584 -0.12902 1.68169 2.85095 0.64238 -1.14031 2.85969 -0.76048 1.05780 -1.67673 1.91409 0.23135 -2.53307 -0.48650 1.29014 -0.76180 -2.54512 1.43771 1.10935 -0.67397 -2.97432 -1.39738 0.40807 0.41747 2.22292 3.01653 1.12081 1.07422 -0.82149 -0.29564 -2.25338 1.82970 1.42569 -0.53205 -2.73215 0.91006 -0.83516 2.60929 -0.20228 -2.01960 -1.84310 1.62851 -0.18880 -0.65641 -2.61538 1.19389 0.04711 2.29245 -1.83460 -1.97400 0.27134 2.42748 1.83290 -2.20495 -0.04881 2.65217 -1.36234 0.69438 -0.78725 1.48142 -2.74504 0.87917 -3.13535 -1.07862 1.56768 -2.71241 -1.15492 0.84817 -3.01793 -1.01484 0.17793 3.04527 -1.45147 2.07463 -1.34121 0.44523 -2.13689 0.73045 2.51690 0.39863 -1.87832 2.24847 -1.52031 2.48593 0.32953 -1.82598 0.09682 2.31194 0.15886 2.08165 -1.98641 1.81425 -2.26604 0.17066 -0.11560 2.08729 -1.75919 -0.07591 -1.70230 -2.59603 2.06077 1.74089 0.11450 1.17274 -0.45869 -2.78543 3.11241 1.48099 -0.84576 -0.72734 0.92306 3.10864 -1.56884 2.80746 2.19633 0.28944 0.29950 -1.60739 -1.58552 0.33803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.015184 0.002436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299018e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.4250537753 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) -0.0452699836 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.123236 0.000000 4.814047 3.199528 0.000000 3.755848 4.823690 4.036512 0.000000 3.301978 4.526111 3.732199 0.981641 0.000000 6.155922 4.349759 5.253467 5.931052 6.371521 0.000000 6.700005 4.754864 5.061206 6.025310 6.493056 0.979748 0.000000 3.223448 4.196829 3.998175 0.984107 1.544932 5.145765 5.353501 0.000000 5.898190 4.592887 5.427505 5.410331 5.956862 0.977339 1.542623 4.603751 0.000000 2.814774 0.982982 3.479389 5.036244 4.561552 5.324206 5.733237 4.507469 5.530054 0.000000 3.497403 1.560076 4.187016 5.997107 5.517787 5.696286 6.145108 5.443847 6.012596 0.965026 0.000000 5.281715 3.508216 0.980393 4.103359 4.032122 4.608248 4.287484 3.999843 4.793399 4.012762 4.705419 0.000000 5.320643 4.069819 1.576875 3.436256 3.504746 4.773200 4.422948 3.466243 4.773389 4.565584 5.359239 0.982599 0.000000 6.827028 5.971972 4.929514 4.383962 5.142608 3.708653 3.217447 4.116814 3.244994 6.771347 7.526533 4.106286 3.510941 0.000000 6.353895 5.617672 4.214114 3.653565 4.359163 4.152520 3.703182 3.535694 3.742964 6.332114 7.144164 3.453920 2.719641 0.979834 0.000000 7.058606 5.756045 4.739227 4.974508 5.626028 3.201831 2.520853 4.642445 2.978731 6.613264 7.288909 3.830087 3.431662 0.979137 1.559017 0.000000 4.057730 3.037995 1.810412 4.345361 3.668885 6.428730 6.448922 4.354182 6.570822 2.764209 3.424693 2.776208 3.208845 6.456785 5.711685 6.374173 0.000000 4.785294 3.700497 2.448033 5.218981 4.489482 7.217397 7.204077 5.290253 7.428908 3.298159 3.760149 3.414276 3.920439 7.293063 6.535527 7.161618 0.965228 0.000000 3.516403 2.195207 2.237510 4.563040 3.927209 6.022117 6.168250 4.367736 6.205182 1.802148 2.445527 3.080911 3.621275 6.578310 5.933584 6.453224 0.983171 1.556473 0.000000 5.733033 5.296586 3.209344 2.687024 3.142923 5.303805 4.952172 2.979684 4.992932 5.783892 6.672236 2.746058 1.769790 2.790100 1.811124 3.187312 4.502534 5.266286 4.954277 0.000000 6.454927 6.138925 3.746566 3.173302 3.568466 6.203345 5.785928 3.680320 5.893782 6.559625 7.450607 3.355514 2.391126 3.377303 2.429475 3.808070 4.965632 5.630059 5.551508 0.964994 0.000000 4.975883 5.037153 3.337835 1.700228 2.217256 5.475829 5.295637 2.113282 5.068307 5.432930 6.368355 3.103203 2.204640 3.258931 2.346166 3.778414 4.287071 5.113945 4.685095 0.993304 1.569334 0.000000 7.547123 5.034109 3.481194 6.530508 6.646119 4.392147 3.695433 6.287475 4.959109 5.744370 6.116820 2.723369 3.265718 4.562493 4.381373 3.771882 5.107575 5.483782 5.222305 4.586101 5.072946 5.283646 0.000000 6.729595 4.386055 2.512279 5.665360 5.720028 4.373520 3.793846 5.469886 4.822212 5.040072 5.511259 1.747972 2.356031 4.286416 3.925294 3.647169 4.191108 4.620908 4.368092 3.837138 4.355427 4.466102 0.983567 0.000000 8.277282 5.865964 3.903298 6.977159 7.089219 5.251416 4.484340 6.849678 5.768079 6.516018 6.906076 3.177352 3.599440 4.927042 4.698245 4.169589 5.542221 5.827911 5.795524 4.794387 5.110266 5.592064 0.965039 1.548596 0.000000 2.823971 4.234804 3.780143 2.797155 1.827785 7.260540 7.454813 3.066372 7.019652 3.879464 4.732517 4.457782 4.272735 6.661248 5.867778 6.978690 2.832973 3.439957 3.055411 4.524810 4.901859 3.765839 7.154899 6.187682 7.611940 0.000000 3.131347 3.737343 2.973323 3.174713 2.269976 6.958755 7.088418 3.374664 6.840281 3.378287 4.212858 3.759665 3.727832 6.509817 5.702491 6.702091 1.869041 2.481022 2.217024 4.327022 4.726344 3.737997 6.422463 5.453569 6.861440 0.977465 0.000000 1.854280 3.733123 4.049963 2.932675 2.101811 6.873312 7.188967 2.900328 6.619528 3.348609 4.184582 4.678414 4.576410 6.691081 5.996184 6.989858 3.097775 3.777083 3.003207 4.891827 5.412889 4.098092 7.282996 6.351389 7.845664 0.980674 1.538004 0.000000 7.718514 5.700635 4.932469 6.316973 6.799305 2.788755 1.817933 5.889198 3.129914 6.621506 7.101579 3.990647 4.024531 2.804835 3.233588 1.829229 6.612877 7.278746 6.582110 4.487835 5.115197 5.139408 2.733291 3.055383 3.230232 7.845892 7.387861 7.803424 0.000000 7.619664 5.379869 4.323931 6.325137 6.683415 3.246164 2.349763 5.961956 3.716555 6.250531 6.699634 3.393768 3.588744 3.325864 3.492089 2.388224 6.030695 6.611768 6.048645 4.378619 4.968112 5.080930 1.750554 2.176380 2.279018 7.558675 6.998436 7.578400 0.987340 0.000000 8.672501 6.605660 5.798744 7.202625 7.715493 3.424854 2.456859 6.797046 3.786953 7.531898 7.969070 4.846503 4.876310 3.386909 3.923390 2.444999 7.506293 8.133453 7.492094 5.256788 5.793750 5.966660 3.203187 3.724911 3.522012 8.791384 8.325205 8.764619 0.964994 1.561649 0.000000 5.653684 5.324133 5.796380 4.425037 5.180204 2.835218 3.127037 3.679689 1.878838 6.127220 6.798235 5.222096 4.861118 2.718072 3.173826 3.056802 6.851106 7.790377 6.620054 4.434720 5.258865 4.305654 6.021019 5.690285 6.704768 6.575610 6.631222 6.219450 4.133009 4.775387 4.789973 0.000000 6.001724 5.491563 5.405239 4.209820 5.008653 2.989945 2.967584 3.622516 2.171209 6.306375 7.027615 4.735192 4.273983 1.735830 2.257902 2.185155 6.643179 7.563363 6.541665 3.707348 4.479579 3.741792 5.460044 5.136599 6.050311 6.503376 6.495555 6.290135 3.539431 4.179633 4.192112 0.990005 0.000000 6.339484 6.232582 6.729510 5.027256 5.847402 3.518533 3.803548 4.331647 2.550007 7.017053 7.675830 6.143640 5.728764 3.196236 3.767252 3.626498 7.773253 8.719318 7.548533 5.119771 5.867263 4.976684 6.853048 6.571359 7.501419 7.318817 7.451108 6.951313 4.752693 5.494834 5.284669 0.964742 1.564528 0.000000 4.021560 1.766086 2.985096 4.418294 4.465902 2.764211 3.053509 3.718408 3.009251 2.716679 3.278982 2.765870 3.188778 4.357131 4.149833 4.057940 3.759627 4.556054 3.268588 4.276157 5.196990 4.217914 3.909082 3.356640 4.795725 4.854285 4.408893 4.490847 4.008634 3.823435 4.928689 3.898209 3.943434 4.844367 0.000000 4.746878 2.622693 3.727829 4.916102 5.126985 1.787944 2.150240 4.159296 2.153859 3.600475 4.051732 3.292760 3.634467 3.996892 4.012569 3.594372 4.702275 5.486105 4.242401 4.548367 5.485618 4.594280 3.838211 3.492978 4.760510 5.721837 5.328131 5.343466 3.380434 3.371584 4.253029 3.389842 3.473213 4.300052 0.984343 0.000000 4.410628 2.241088 2.147725 4.154172 4.186194 3.176779 3.169581 3.633099 3.414905 3.058768 3.702327 1.795138 2.273820 3.981326 3.628371 3.654123 3.287479 4.074472 3.034378 3.560612 4.431820 3.644841 3.195578 2.507533 4.009823 4.636696 4.088457 4.473002 3.656266 3.314623 4.596224 4.155397 3.963888 5.119309 0.982714 1.580730 0.000000 2.889762 3.380298 4.395688 2.770477 3.124305 3.897903 4.380219 1.788167 3.358956 3.895088 4.690499 4.294082 4.069588 4.201114 3.962485 4.512526 4.788593 5.740509 4.446267 4.057977 4.942296 3.470761 6.122746 5.448307 6.871536 4.095044 4.245699 3.556643 5.424784 5.607000 6.330638 2.781394 3.136110 3.512852 2.778922 3.023092 3.157932 0.000000 3.838724 4.070577 4.909756 3.184356 3.758914 3.450690 3.921646 2.254184 2.730160 4.708300 5.457055 4.622478 4.318602 3.623607 3.583454 3.987360 5.560752 6.519370 5.259965 4.093439 4.980040 3.627843 6.137341 5.566715 6.876841 4.957488 5.101550 4.486599 5.005241 5.350217 5.849950 1.832904 2.304137 2.533851 3.101639 3.041331 3.467006 0.979043 0.000000 0.978380 2.260377 4.305977 4.152460 3.665474 5.793957 6.321018 3.591290 5.688855 1.851589 2.522925 4.813398 5.024029 6.795279 6.332152 6.892808 3.499688 4.188292 2.796001 5.731152 6.491054 5.099045 6.946239 6.157296 7.701387 3.033205 3.029407 2.166553 7.335806 7.151830 8.286005 5.752252 6.062634 6.524487 3.449283 4.248781 3.866844 3.077923 4.025398 0.000000 3.003908 2.557209 3.697161 3.153937 3.366449 3.331766 3.782209 2.257355 3.013668 3.217069 3.991559 3.573369 3.531543 4.084577 3.832548 4.191615 4.201106 5.136326 3.795924 3.917675 4.853135 3.500662 5.291667 4.631428 6.084436 4.116780 4.038508 3.621835 4.830415 4.902086 5.764008 2.990577 3.229044 3.863795 1.798223 2.147242 2.238173 0.983636 1.540973 2.870569 0.000000 0.972662 3.116962 4.698931 3.228613 3.018918 5.442429 5.995855 2.523321 5.085868 3.114629 3.870950 4.997165 4.937632 6.018282 5.612173 6.294632 4.312802 5.152537 3.826361 5.185617 5.961509 4.430596 7.179105 6.394536 7.925564 3.113399 3.430361 2.246983 7.053166 7.052611 7.995885 4.711274 5.090850 5.375340 3.579889 4.183191 4.005052 1.959830 2.887359 1.532919 2.243437 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:-3.5028,-1.3124,-1.2391;-1.5006,.9104,-2.1362;-.7719,2.1276,.7316;-1.5628,-1.635,1.9607;-2.3531,-1.0641,1.8463;2.5435,-.6894,-2.2131;3.0928,-.1842,-1.5783;-1.2797,-1.8264,1.0378;2.3685,-1.5347,-1.7549;-2.4568,1.138,-2.1472;-2.6209,1.5864,-2.9858;.1778,1.8898,.7847;.2686,1.238,1.5143;2.7717,-1.2231,1.4498;1.9991,-.8241,1.9013;3.1677,-.5,.9216;-2.5376,2.2875,.3653;-2.9757,3.1461,.4172;-2.5822,2.0165,-.5787;.5241,-.0912,2.6545;.5285,.0991,3.6006;-.2676,-.6669,2.486;2.4928,3.0976,.0111;1.6275,2.7519,.3258;2.8219,3.6508,.7301;-3.7889,-.0814,1.2863;-3.4066,.7934,1.0765;-3.804,-.5391,.4191;3.8662,.7459,-.2212;3.437,1.6298,-.1249;4.8179,.9054,-.2097;1.8851,-2.8688,-.5234;2.2174,-2.3502,.2517;2.3043,-3.736,-.4693;.1032,.4373,-1.5679;.9823,.11,-1.8662;.2526,.9464,-.7407;-.7668,-2.0415,-.6616;.0891,-2.5145,-.6157;-3.2208,-.4788,-1.6666;-.5155,-1.143,-.9733;-2.6652,-1.7772,-1.0705; 0.4032766 0.2524797 0.2317142 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= 1.66D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74626928303 -1070.74626928 1 1.067093260793e+03 -5.119983366873e+03 1.687750160639e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.12D+01 1.02D+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= 1.94D+00 1.16D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.96D-02 1.43D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.94D-05 5.57D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.40D-08 2.06D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.07D-10 5.65D-07. 7 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.23D-14 2.49D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.23D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.955 -0.843 158.798 -0.383 1.746 153.301 147.553 -1.317 147.615 -0.257 1.592 142.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14866S Tue Nov 5 05:36:27 2024 -19.13239 -19.13211 -19.12863 -19.12780 -19.12604 -19.12457 -19.11931 -19.11700 -19.11662 -19.11514 -19.11385 -19.11306 -19.11207 -19.11101 -1.03089 -1.02523 -1.02046 -1.02004 -1.01535 -1.01279 -1.01140 -1.00823 -1.00203 -1.00008 -0.99645 -0.99499 -0.98949 -0.98580 -0.55324 -0.54248 -0.54090 -0.53908 -0.53794 -0.53324 -0.53235 -0.53051 -0.52818 -0.52440 -0.52066 -0.52006 -0.51772 -0.51486 -0.44167 -0.43744 -0.43344 -0.42021 -0.41394 -0.41181 -0.40204 -0.39857 -0.39623 -0.39517 -0.38415 -0.37895 -0.37575 -0.36388 -0.33321 -0.33024 -0.32798 -0.32715 -0.32595 -0.32383 -0.32274 -0.31989 -0.31934 -0.31660 -0.31610 -0.31428 -0.31282 -0.31060 0.00003 0.02632 0.03711 0.04235 0.06216 0.06557 0.06889 0.07770 0.09374 0.09470 0.10354 0.11038 0.11208 0.11609 0.12010 0.12288 0.13125 0.13198 0.13963 0.14602 0.14861 0.15372 0.16113 0.16446 0.17079 0.17362 0.17994 0.18045 0.18761 0.19082 0.19532 0.19857 0.20346 0.20509 0.21316 0.21578 0.22227 0.22329 0.22956 0.23217 0.23457 0.24021 0.24266 0.24505 0.25160 0.25411 0.25771 0.26068 0.26701 0.26721 0.27106 0.27323 0.27869 0.28137 0.28278 0.28431 0.28851 0.29115 0.29368 0.29537 0.30084 0.30197 0.30459 0.30870 0.31182 0.32155 0.33614 0.34816 0.35801 0.37734 0.39572 0.40392 0.42424 0.44504 0.45575 0.45786 0.46754 0.47167 0.48190 0.48660 0.49776 0.50847 0.51513 0.51821 0.52552 0.53801 0.54596 0.54861 0.55360 0.55542 0.57096 0.58139 0.58283 0.58969 0.59209 0.59457 0.61088 0.61562 0.62732 0.62791 0.63562 0.63835 0.65221 0.65903 0.67208 0.67415 0.68336 0.69031 0.69631 0.70317 0.70649 0.72673 0.94187 0.95236 0.96321 0.96746 0.96794 0.97285 0.98143 0.98736 0.99600 1.00723 1.01408 1.02020 1.02768 1.03837 1.04189 1.04592 1.05332 1.05534 1.06438 1.06475 1.07252 1.07561 1.08282 1.08637 1.08976 1.09131 1.09997 1.10026 1.10437 1.10942 1.11788 1.12487 1.12657 1.13615 1.14183 1.15153 1.15378 1.16084 1.16597 1.17337 1.19858 1.21798 1.24429 1.25441 1.25877 1.26579 1.27795 1.28413 1.29395 1.29754 1.30582 1.31687 1.32435 1.33209 1.34137 1.34315 1.34988 1.35790 1.36252 1.37395 1.38057 1.38707 1.39744 1.39884 1.40786 1.41838 1.41901 1.43520 1.44954 1.45915 1.46066 1.46697 1.47324 1.49161 1.49406 1.51630 1.52474 1.53013 1.53771 1.54892 1.56293 1.56781 1.57225 1.58131 1.59636 1.60369 1.61240 1.61569 1.62356 1.63795 1.64518 1.65288 1.67738 1.68194 1.69033 1.70189 1.70677 1.72742 1.74250 1.74809 1.75425 1.76861 1.77974 1.78537 1.79222 1.79898 1.81518 1.82834 1.85169 1.85310 1.87628 1.88680 2.02632 2.03388 2.04381 2.05027 2.05462 2.05977 2.20569 2.21813 2.24451 2.25583 2.27091 2.28488 2.29676 2.31102 2.31251 2.33287 2.33489 2.34237 2.36096 2.36872 2.39013 2.39837 2.40921 2.41904 2.42937 2.44392 2.47738 2.49462 2.54736 2.56629 2.57091 2.57362 2.60108 2.60302 2.67119 2.68414 2.68919 2.69175 2.70474 2.71367 2.72826 2.73469 2.74157 2.74802 2.74961 2.77718 2.78918 2.79195 2.81778 2.82233 2.83947 2.85489 2.87223 2.89598 2.90287 2.92175 3.06983 3.07495 3.07717 3.08458 3.09018 3.09606 3.10097 3.10365 3.10816 3.11316 3.11992 3.12747 3.13206 3.13413 3.13734 3.14079 3.15329 3.15466 3.15874 3.16606 3.16805 3.17487 3.17826 3.18206 3.18731 3.19089 3.20458 3.21249 3.29377 3.30673 3.31287 3.31653 3.32218 3.32402 3.33562 3.34108 3.35343 3.35763 3.36152 3.36581 3.37964 3.41885 3.68373 3.68903 3.69809 3.71258 3.71766 3.72441 3.72792 3.73522 3.74205 3.75719 3.76844 3.78013 3.79240 3.81594 3.90821 3.91203 3.91807 3.92526 3.92635 3.93144 3.93573 3.94051 3.94684 3.95550 3.96303 3.97490 3.99391 4.03547 4.99803 5.02219 5.02610 5.02890 5.03512 5.03744 5.04352 5.04572 5.05747 5.06652 5.07275 5.08027 5.12141 5.12444 5.36030 5.38892 5.40803 5.42254 5.43150 5.43896 5.45122 5.47035 5.47884 5.49607 5.50803 5.52420 5.54248 5.57720 5.64803 5.65312 5.66430 5.67066 5.67207 5.67867 5.70373 5.72272 5.73068 5.74995 5.76134 5.77223 5.78026 5.78836 49.87833 49.90305 49.91377 49.91690 49.91881 49.92636 49.92847 49.93634 49.94187 49.95902 49.95994 49.96482 49.96799 49.99028 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 -0.719067 0.384794 0.411903 -0.791245 0.382710 -0.742238 0.383561 0.396466 0.367194 -0.725634 0.354815 -0.802773 0.396535 -0.758919 0.395628 0.384821 -0.728733 0.352891 0.389406 -0.785215 0.348524 0.435225 -0.747321 0.426085 0.321777 -0.774533 0.383896 0.374128 -0.774523 0.427658 0.344532 -0.767262 0.399498 0.353825 -0.873843 0.448421 0.412012 -0.844414 0.441901 0.364861 0.389339 0.363316 -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 0.009110 -0.012068 0.008517 0.013975 0.005664 0.021531 0.013564 -0.001467 0.000541 -0.016510 -0.002334 -0.013939 -0.013410 -0.013174 0.00000 2.33282388e+00 3.42781163e+00 4.55161130e-01 1.59954718e+02 -8.43169160e-01 1.58797768e+02 -3.83416675e-01 1.74577605e+00 1.53301485e+02 -12.3544 -8.0166 -0.0003 0.0004 0.0009 5.9320 28.3556 33.8297 38.6282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6863 33.5069 38.5363 45.7176 48.8754 54.8614 56.4705 61.6870 63.2881 65.4343 70.6859 73.7738 86.3483 96.0613 129.5747 148.7340 153.5621 164.3485 167.4928 171.5351 183.4145 185.4057 190.9365 193.9710 198.9222 204.1046 207.2883 211.4181 217.8274 219.7556 226.4437 238.1640 243.9830 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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/CONF172/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 CONF172 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 1294.4250537753 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) -0.0452699836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.123236 0.000000 4.814047 3.199528 0.000000 3.755848 4.823690 4.036512 0.000000 3.301978 4.526111 3.732199 0.981641 0.000000 6.155922 4.349759 5.253467 5.931052 6.371521 0.000000 6.700005 4.754864 5.061206 6.025310 6.493056 0.979748 0.000000 3.223448 4.196829 3.998175 0.984107 1.544932 5.145765 5.353501 0.000000 5.898190 4.592887 5.427505 5.410331 5.956862 0.977339 1.542623 4.603751 0.000000 2.814774 0.982982 3.479389 5.036244 4.561552 5.324206 5.733237 4.507469 5.530054 0.000000 3.497403 1.560076 4.187016 5.997107 5.517787 5.696286 6.145108 5.443847 6.012596 0.965026 0.000000 5.281715 3.508216 0.980393 4.103359 4.032122 4.608248 4.287484 3.999843 4.793399 4.012762 4.705419 0.000000 5.320643 4.069819 1.576875 3.436256 3.504746 4.773200 4.422948 3.466243 4.773389 4.565584 5.359239 0.982599 0.000000 6.827028 5.971972 4.929514 4.383962 5.142608 3.708653 3.217447 4.116814 3.244994 6.771347 7.526533 4.106286 3.510941 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6.203345 5.785928 3.680320 5.893782 6.559625 7.450607 3.355514 2.391126 3.377303 2.429475 3.808070 4.965632 5.630059 5.551508 0.964994 0.000000 4.975883 5.037153 3.337835 1.700228 2.217256 5.475829 5.295637 2.113282 5.068307 5.432930 6.368355 3.103203 2.204640 3.258931 2.346166 3.778414 4.287071 5.113945 4.685095 0.993304 1.569334 0.000000 7.547123 5.034109 3.481194 6.530508 6.646119 4.392147 3.695433 6.287475 4.959109 5.744370 6.116820 2.723369 3.265718 4.562493 4.381373 3.771882 5.107575 5.483782 5.222305 4.586101 5.072946 5.283646 0.000000 6.729595 4.386055 2.512279 5.665360 5.720028 4.373520 3.793846 5.469886 4.822212 5.040072 5.511259 1.747972 2.356031 4.286416 3.925294 3.647169 4.191108 4.620908 4.368092 3.837138 4.355427 4.466102 0.983567 0.000000 8.277282 5.865964 3.903298 6.977159 7.089219 5.251416 4.484340 6.849678 5.768079 6.516018 6.906076 3.177352 3.599440 4.927042 4.698245 4.169589 5.542221 5.827911 5.795524 4.794387 5.110266 5.592064 0.965039 1.548596 0.000000 2.823971 4.234804 3.780143 2.797155 1.827785 7.260540 7.454813 3.066372 7.019652 3.879464 4.732517 4.457782 4.272735 6.661248 5.867778 6.978690 2.832973 3.439957 3.055411 4.524810 4.901859 3.765839 7.154899 6.187682 7.611940 0.000000 3.131347 3.737343 2.973323 3.174713 2.269976 6.958755 7.088418 3.374664 6.840281 3.378287 4.212858 3.759665 3.727832 6.509817 5.702491 6.702091 1.869041 2.481022 2.217024 4.327022 4.726344 3.737997 6.422463 5.453569 6.861440 0.977465 0.000000 1.854280 3.733123 4.049963 2.932675 2.101811 6.873312 7.188967 2.900328 6.619528 3.348609 4.184582 4.678414 4.576410 6.691081 5.996184 6.989858 3.097775 3.777083 3.003207 4.891827 5.412889 4.098092 7.282996 6.351389 7.845664 0.980674 1.538004 0.000000 7.718514 5.700635 4.932469 6.316973 6.799305 2.788755 1.817933 5.889198 3.129914 6.621506 7.101579 3.990647 4.024531 2.804835 3.233588 1.829229 6.612877 7.278746 6.582110 4.487835 5.115197 5.139408 2.733291 3.055383 3.230232 7.845892 7.387861 7.803424 0.000000 7.619664 5.379869 4.323931 6.325137 6.683415 3.246164 2.349763 5.961956 3.716555 6.250531 6.699634 3.393768 3.588744 3.325864 3.492089 2.388224 6.030695 6.611768 6.048645 4.378619 4.968112 5.080930 1.750554 2.176380 2.279018 7.558675 6.998436 7.578400 0.987340 0.000000 8.672501 6.605660 5.798744 7.202625 7.715493 3.424854 2.456859 6.797046 3.786953 7.531898 7.969070 4.846503 4.876310 3.386909 3.923390 2.444999 7.506293 8.133453 7.492094 5.256788 5.793750 5.966660 3.203187 3.724911 3.522012 8.791384 8.325205 8.764619 0.964994 1.561649 0.000000 5.653684 5.324133 5.796380 4.425037 5.180204 2.835218 3.127037 3.679689 1.878838 6.127220 6.798235 5.222096 4.861118 2.718072 3.173826 3.056802 6.851106 7.790377 6.620054 4.434720 5.258865 4.305654 6.021019 5.690285 6.704768 6.575610 6.631222 6.219450 4.133009 4.775387 4.789973 0.000000 6.001724 5.491563 5.405239 4.209820 5.008653 2.989945 2.967584 3.622516 2.171209 6.306375 7.027615 4.735192 4.273983 1.735830 2.257902 2.185155 6.643179 7.563363 6.541665 3.707348 4.479579 3.741792 5.460044 5.136599 6.050311 6.503376 6.495555 6.290135 3.539431 4.179633 4.192112 0.990005 0.000000 6.339484 6.232582 6.729510 5.027256 5.847402 3.518533 3.803548 4.331647 2.550007 7.017053 7.675830 6.143640 5.728764 3.196236 3.767252 3.626498 7.773253 8.719318 7.548533 5.119771 5.867263 4.976684 6.853048 6.571359 7.501419 7.318817 7.451108 6.951313 4.752693 5.494834 5.284669 0.964742 1.564528 0.000000 4.021560 1.766086 2.985096 4.418294 4.465902 2.764211 3.053509 3.718408 3.009251 2.716679 3.278982 2.765870 3.188778 4.357131 4.149833 4.057940 3.759627 4.556054 3.268588 4.276157 5.196990 4.217914 3.909082 3.356640 4.795725 4.854285 4.408893 4.490847 4.008634 3.823435 4.928689 3.898209 3.943434 4.844367 0.000000 4.746878 2.622693 3.727829 4.916102 5.126985 1.787944 2.150240 4.159296 2.153859 3.600475 4.051732 3.292760 3.634467 3.996892 4.012569 3.594372 4.702275 5.486105 4.242401 4.548367 5.485618 4.594280 3.838211 3.492978 4.760510 5.721837 5.328131 5.343466 3.380434 3.371584 4.253029 3.389842 3.473213 4.300052 0.984343 0.000000 4.410628 2.241088 2.147725 4.154172 4.186194 3.176779 3.169581 3.633099 3.414905 3.058768 3.702327 1.795138 2.273820 3.981326 3.628371 3.654123 3.287479 4.074472 3.034378 3.560612 4.431820 3.644841 3.195578 2.507533 4.009823 4.636696 4.088457 4.473002 3.656266 3.314623 4.596224 4.155397 3.963888 5.119309 0.982714 1.580730 0.000000 2.889762 3.380298 4.395688 2.770477 3.124305 3.897903 4.380219 1.788167 3.358956 3.895088 4.690499 4.294082 4.069588 4.201114 3.962485 4.512526 4.788593 5.740509 4.446267 4.057977 4.942296 3.470761 6.122746 5.448307 6.871536 4.095044 4.245699 3.556643 5.424784 5.607000 6.330638 2.781394 3.136110 3.512852 2.778922 3.023092 3.157932 0.000000 3.838724 4.070577 4.909756 3.184356 3.758914 3.450690 3.921646 2.254184 2.730160 4.708300 5.457055 4.622478 4.318602 3.623607 3.583454 3.987360 5.560752 6.519370 5.259965 4.093439 4.980040 3.627843 6.137341 5.566715 6.876841 4.957488 5.101550 4.486599 5.005241 5.350217 5.849950 1.832904 2.304137 2.533851 3.101639 3.041331 3.467006 0.979043 0.000000 0.978380 2.260377 4.305977 4.152460 3.665474 5.793957 6.321018 3.591290 5.688855 1.851589 2.522925 4.813398 5.024029 6.795279 6.332152 6.892808 3.499688 4.188292 2.796001 5.731152 6.491054 5.099045 6.946239 6.157296 7.701387 3.033205 3.029407 2.166553 7.335806 7.151830 8.286005 5.752252 6.062634 6.524487 3.449283 4.248781 3.866844 3.077923 4.025398 0.000000 3.003908 2.557209 3.697161 3.153937 3.366449 3.331766 3.782209 2.257355 3.013668 3.217069 3.991559 3.573369 3.531543 4.084577 3.832548 4.191615 4.201106 5.136326 3.795924 3.917675 4.853135 3.500662 5.291667 4.631428 6.084436 4.116780 4.038508 3.621835 4.830415 4.902086 5.764008 2.990577 3.229044 3.863795 1.798223 2.147242 2.238173 0.983636 1.540973 2.870569 0.000000 0.972662 3.116962 4.698931 3.228613 3.018918 5.442429 5.995855 2.523321 5.085868 3.114629 3.870950 4.997165 4.937632 6.018282 5.612173 6.294632 4.312802 5.152537 3.826361 5.185617 5.961509 4.430596 7.179105 6.394536 7.925564 3.113399 3.430361 2.246983 7.053166 7.052611 7.995885 4.711274 5.090850 5.375340 3.579889 4.183191 4.005052 1.959830 2.887359 1.532919 2.243437 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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0.4032766 0.2524797 0.2317142 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= 1.66D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74626928301 -1070.74626928 1 1.067093257555e+03 -5.119983366067e+03 1.687750163071e+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. PT182S Tue Nov 5 05:36:51 2024 -19.13239 -19.13211 -19.12863 -19.12780 -19.12604 -19.12457 -19.11931 -19.11700 -19.11662 -19.11514 -19.11385 -19.11306 -19.11207 -19.11102 -1.03089 -1.02523 -1.02046 -1.02004 -1.01535 -1.01279 -1.01140 -1.00823 -1.00203 -1.00008 -0.99645 -0.99499 -0.98949 -0.98580 -0.55324 -0.54248 -0.54090 -0.53908 -0.53794 -0.53324 -0.53235 -0.53051 -0.52818 -0.52440 -0.52066 -0.52006 -0.51772 -0.51486 -0.44167 -0.43744 -0.43344 -0.42021 -0.41394 -0.41181 -0.40204 -0.39857 -0.39623 -0.39517 -0.38415 -0.37895 -0.37575 -0.36388 -0.33321 -0.33024 -0.32798 -0.32715 -0.32595 -0.32383 -0.32274 -0.31989 -0.31934 -0.31660 -0.31610 -0.31428 -0.31282 -0.31060 0.00003 0.02632 0.03711 0.04235 0.06216 0.06557 0.06889 0.07770 0.09374 0.09470 0.10354 0.11038 0.11208 0.11609 0.12010 0.12288 0.13125 0.13198 0.13963 0.14602 0.14861 0.15372 0.16113 0.16446 0.17079 0.17362 0.17994 0.18045 0.18761 0.19082 0.19532 0.19857 0.20346 0.20509 0.21316 0.21578 0.22227 0.22329 0.22956 0.23217 0.23457 0.24021 0.24266 0.24505 0.25160 0.25411 0.25771 0.26068 0.26701 0.26721 0.27106 0.27323 0.27869 0.28137 0.28278 0.28431 0.28851 0.29115 0.29368 0.29537 0.30084 0.30197 0.30459 0.30870 0.31182 0.32155 0.33614 0.34816 0.35801 0.37734 0.39572 0.40392 0.42424 0.44504 0.45575 0.45786 0.46754 0.47167 0.48190 0.48660 0.49776 0.50847 0.51513 0.51821 0.52552 0.53801 0.54596 0.54861 0.55360 0.55542 0.57096 0.58139 0.58283 0.58969 0.59209 0.59457 0.61088 0.61562 0.62732 0.62791 0.63562 0.63835 0.65221 0.65903 0.67208 0.67415 0.68336 0.69031 0.69631 0.70317 0.70649 0.72673 0.94187 0.95236 0.96321 0.96746 0.96794 0.97285 0.98143 0.98736 0.99600 1.00723 1.01408 1.02020 1.02768 1.03837 1.04189 1.04592 1.05332 1.05534 1.06438 1.06475 1.07252 1.07561 1.08282 1.08637 1.08976 1.09131 1.09997 1.10026 1.10437 1.10942 1.11788 1.12487 1.12657 1.13615 1.14183 1.15153 1.15378 1.16084 1.16597 1.17337 1.19858 1.21798 1.24429 1.25441 1.25877 1.26579 1.27795 1.28413 1.29395 1.29754 1.30582 1.31687 1.32435 1.33209 1.34137 1.34315 1.34988 1.35790 1.36252 1.37395 1.38057 1.38707 1.39744 1.39884 1.40786 1.41838 1.41901 1.43520 1.44954 1.45915 1.46066 1.46697 1.47324 1.49161 1.49406 1.51630 1.52474 1.53013 1.53771 1.54892 1.56293 1.56781 1.57225 1.58131 1.59636 1.60369 1.61240 1.61569 1.62356 1.63795 1.64518 1.65288 1.67738 1.68194 1.69033 1.70189 1.70677 1.72742 1.74250 1.74809 1.75425 1.76861 1.77974 1.78537 1.79222 1.79898 1.81518 1.82834 1.85169 1.85310 1.87628 1.88680 2.02632 2.03388 2.04381 2.05027 2.05462 2.05977 2.20569 2.21813 2.24451 2.25583 2.27091 2.28488 2.29676 2.31102 2.31251 2.33287 2.33489 2.34237 2.36096 2.36872 2.39013 2.39837 2.40921 2.41904 2.42937 2.44392 2.47738 2.49462 2.54736 2.56629 2.57091 2.57362 2.60108 2.60302 2.67119 2.68414 2.68919 2.69175 2.70474 2.71367 2.72826 2.73469 2.74157 2.74802 2.74961 2.77718 2.78918 2.79195 2.81778 2.82233 2.83947 2.85489 2.87223 2.89598 2.90287 2.92175 3.06983 3.07495 3.07717 3.08458 3.09018 3.09606 3.10097 3.10365 3.10816 3.11316 3.11992 3.12747 3.13206 3.13413 3.13734 3.14079 3.15329 3.15466 3.15874 3.16606 3.16805 3.17487 3.17826 3.18206 3.18731 3.19089 3.20458 3.21249 3.29377 3.30673 3.31287 3.31653 3.32218 3.32402 3.33562 3.34108 3.35343 3.35763 3.36152 3.36581 3.37964 3.41885 3.68373 3.68903 3.69809 3.71258 3.71766 3.72441 3.72792 3.73522 3.74205 3.75719 3.76844 3.78013 3.79240 3.81594 3.90821 3.91203 3.91807 3.92526 3.92635 3.93144 3.93573 3.94051 3.94684 3.95550 3.96303 3.97490 3.99391 4.03547 4.99803 5.02219 5.02610 5.02890 5.03512 5.03744 5.04352 5.04572 5.05747 5.06652 5.07275 5.08027 5.12141 5.12444 5.36030 5.38892 5.40803 5.42254 5.43150 5.43896 5.45122 5.47035 5.47884 5.49607 5.50803 5.52420 5.54248 5.57720 5.64803 5.65312 5.66430 5.67066 5.67207 5.67867 5.70373 5.72272 5.73068 5.74995 5.76134 5.77223 5.78026 5.78836 49.87833 49.90305 49.91377 49.91690 49.91881 49.92636 49.92847 49.93634 49.94187 49.95902 49.95994 49.96482 49.96799 49.99028 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 -0.719067 0.384794 0.411903 -0.791245 0.382710 -0.742238 0.383561 0.396466 0.367194 -0.725634 0.354815 -0.802773 0.396535 -0.758919 0.395628 0.384821 -0.728732 0.352891 0.389406 -0.785215 0.348523 0.435225 -0.747321 0.426085 0.321777 -0.774533 0.383896 0.374127 -0.774523 0.427657 0.344532 -0.767262 0.399498 0.353825 -0.873842 0.448420 0.412012 -0.844414 0.441901 0.364861 0.389339 0.363316 -0.00000 5.9294 8.7126 1.1569 10.6022 -105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542 -10.1388 13.9544 -3.8156 -19.9951 19.0258 6.0542 215.7773 29.4591 33.1472 23.2331 116.9646 -23.2331 -22.8870 57.1042 4.9642 38.4504 -3473.0096 -1344.1281 -1127.7102 -95.0445 127.6776 -267.8057 125.7740 214.4022 -25.2423 -652.3822 -962.1137 -524.8064 13.7580 57.7524 -52.7236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF172 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7462693 RMSD=1.326e-09 Dipole=-2.6916571,1.2023585,2.9510077 Quadrupole=15.3129971,-10.8422219,-4.4707753,-4.081874,4.5552699,-17.4403405 PG=C01 [X(H28O14)] 0 0.6929623026 0.0514717999 -3.8904598809 0 -0.5700887652 2.0154947691 -1.8163524422 0 -2.3625344331 -0.0631355609 -0.1721464051 0 0.5256772789 -2.6523952305 -1.2890148453 0 -0.1666348407 -2.490122405 -1.965764872 0 1.9561383776 2.2566327257 1.7164131601 0 1.4416964762 1.9490675113 2.4914356313 0 1.0505003007 -1.8199141333 -1.2903259092 0 2.5511483776 1.5080279298 1.5145590726 0 -1.020086688 1.9325637104 -2.6863392439 0 -1.2228119579 2.8307096701 -2.9753230055 0 -1.9174251995 -0.0235732303 0.7004834413 0 -1.5137621211 -0.9059364255 0.8553781088 0 1.4069439844 -1.2559287613 2.7720655646 0 0.7075048052 -1.6708517535 2.2255331252 0 1.001703171 -0.4458192547 3.1438342318 0 -2.8506171669 0.0107318385 -1.9139586185 0 -3.7671890133 0.1843961137 -2.1617541902 0 -2.3298422864 0.7755822026 -2.2462568497 0 -0.56859799 -2.3730833012 1.1491492822 0 -1.02592694 -3.1753383467 1.4292387055 0 -0.1909863295 -2.5625686356 0.2501730499 0 -2.204589771 1.5281834333 2.9200158819 0 -2.2021105523 0.961652395 2.1160010253 0 -2.844626943 1.1202796388 3.5160581015 0 -1.2686769778 -1.8907699173 -3.2950793815 0 -1.9122676132 -1.3227224943 -2.8275847741 0 -0.5918774715 -1.2565136587 -3.6134869085 0 0.3774612531 1.1667409572 3.7405351916 0 -0.5735218542 1.3100235984 3.5170598645 0 0.4703685841 1.383819043 4.6761950577 0 3.2847728086 -0.1781188029 1.1288975223 0 2.6605943374 -0.6490724751 1.7361152885 0 4.1727324763 -0.4556508192 1.3842988883 0 0.1039827724 1.6171477759 -0.2333156209 0 0.7187318814 1.9355483757 0.4664243077 0 -0.5737845485 1.0619112929 0.2117356002 0 1.8886272113 -0.2403960327 -1.2759004965 0 2.5282472828 -0.2936454835 -0.5365928598 0 0.126891549 0.7870808212 -3.5811533705 0 1.2203339033 0.4058531118 -0.9545177859 0 1.283589919 -0.1148741849 -3.1357680013 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:.693,.0515,-3.8905;-.5701,2.0155,-1.8164;-2.3625,-.0631,-.1721;.5257,-2.6524,-1.289;-.1666,-2.4901,-1.9658;1.9561,2.2566,1.7164;1.4417,1.9491,2.4914;1.0505,-1.8199,-1.2903;2.5511,1.508,1.5146;-1.0201,1.9326,-2.6863;-1.2228,2.8307,-2.9753;-1.9174,-.0236,.7005;-1.5138,-.9059,.8554;1.4069,-1.2559,2.7721;.7075,-1.6709,2.2255;1.0017,-.4458,3.1438;-2.8506,.0107,-1.914;-3.7672,.1844,-2.1618;-2.3298,.7756,-2.2463;-.5686,-2.3731,1.1491;-1.0259,-3.1753,1.4292;-.191,-2.5626,.2502;-2.2046,1.5282,2.92;-2.2021,.9617,2.116;-2.8446,1.1203,3.5161;-1.2687,-1.8908,-3.2951;-1.9123,-1.3227,-2.8276;-.5919,-1.2565,-3.6135;.3775,1.1667,3.7405;-.5735,1.31,3.5171;.4704,1.3838,4.6762;3.2848,-.1781,1.1289;2.6606,-.6491,1.7361;4.1727,-.4557,1.3843;.104,1.6171,-.2333;.7187,1.9355,.4664;-.5738,1.0619,.2117;1.8886,-.2404,-1.2759;2.5282,-.2936,-.5366;.1269,.7871,-3.5812;1.2203,.4059,-.9545;1.2836,-.1149,-3.1358; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF172/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 CONF172 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 1294.4250537753 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) -0.0452699836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.123236 0.000000 4.814047 3.199528 0.000000 3.755848 4.823690 4.036512 0.000000 3.301978 4.526111 3.732199 0.981641 0.000000 6.155922 4.349759 5.253467 5.931052 6.371521 0.000000 6.700005 4.754864 5.061206 6.025310 6.493056 0.979748 0.000000 3.223448 4.196829 3.998175 0.984107 1.544932 5.145765 5.353501 0.000000 5.898190 4.592887 5.427505 5.410331 5.956862 0.977339 1.542623 4.603751 0.000000 2.814774 0.982982 3.479389 5.036244 4.561552 5.324206 5.733237 4.507469 5.530054 0.000000 3.497403 1.560076 4.187016 5.997107 5.517787 5.696286 6.145108 5.443847 6.012596 0.965026 0.000000 5.281715 3.508216 0.980393 4.103359 4.032122 4.608248 4.287484 3.999843 4.793399 4.012762 4.705419 0.000000 5.320643 4.069819 1.576875 3.436256 3.504746 4.773200 4.422948 3.466243 4.773389 4.565584 5.359239 0.982599 0.000000 6.827028 5.971972 4.929514 4.383962 5.142608 3.708653 3.217447 4.116814 3.244994 6.771347 7.526533 4.106286 3.510941 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5.961509 4.430596 7.179105 6.394536 7.925564 3.113399 3.430361 2.246983 7.053166 7.052611 7.995885 4.711274 5.090850 5.375340 3.579889 4.183191 4.005052 1.959830 2.887359 1.532919 2.243437 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:-3.5028,-1.3124,-1.2391;-1.5006,.9104,-2.1362;-.7719,2.1276,.7316;-1.5628,-1.635,1.9607;-2.3531,-1.0641,1.8463;2.5435,-.6894,-2.2131;3.0928,-.1842,-1.5783;-1.2797,-1.8264,1.0378;2.3685,-1.5347,-1.7549;-2.4568,1.138,-2.1472;-2.6209,1.5864,-2.9858;.1778,1.8898,.7847;.2686,1.238,1.5143;2.7717,-1.2231,1.4498;1.9991,-.8241,1.9013;3.1677,-.5,.9216;-2.5376,2.2875,.3653;-2.9757,3.1461,.4172;-2.5822,2.0165,-.5787;.5241,-.0912,2.6545;.5285,.0991,3.6006;-.2676,-.6669,2.486;2.4928,3.0976,.0111;1.6275,2.7519,.3258;2.8219,3.6508,.7301;-3.7889,-.0814,1.2863;-3.4066,.7934,1.0765;-3.804,-.5391,.4191;3.8662,.7459,-.2212;3.437,1.6298,-.1249;4.8179,.9054,-.2097;1.8851,-2.8688,-.5234;2.2174,-2.3502,.2517;2.3043,-3.736,-.4693;.1032,.4373,-1.5679;.9823,.11,-1.8662;.2526,.9464,-.7407;-.7668,-2.0415,-.6616;.0891,-2.5145,-.6157;-3.2208,-.4788,-1.6666;-.5155,-1.143,-.9733;-2.6652,-1.7772,-1.0705; 0.4032766 0.2524797 0.2317142 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= 1.66D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74626928301 -1070.74626928 1 1.067093257555e+03 -5.119983366067e+03 1.687750163071e+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. PT10779.800S Tue Nov 5 06:02:48 2024 -19.13239 -19.13211 -19.12863 -19.12780 -19.12604 -19.12457 -19.11931 -19.11700 -19.11662 -19.11514 -19.11385 -19.11306 -19.11207 -19.11102 -1.03089 -1.02523 -1.02046 -1.02004 -1.01535 -1.01279 -1.01140 -1.00823 -1.00203 -1.00008 -0.99645 -0.99499 -0.98949 -0.98580 -0.55324 -0.54248 -0.54090 -0.53908 -0.53794 -0.53324 -0.53235 -0.53051 -0.52818 -0.52440 -0.52066 -0.52006 -0.51772 -0.51486 -0.44167 -0.43744 -0.43344 -0.42021 -0.41394 -0.41181 -0.40204 -0.39857 -0.39623 -0.39517 -0.38415 -0.37895 -0.37575 -0.36388 -0.33321 -0.33024 -0.32798 -0.32715 -0.32595 -0.32383 -0.32274 -0.31989 -0.31934 -0.31660 -0.31610 -0.31428 -0.31282 -0.31060 0.00003 0.02632 0.03711 0.04235 0.06216 0.06557 0.06889 0.07770 0.09374 0.09470 0.10354 0.11038 0.11208 0.11609 0.12010 0.12288 0.13125 0.13198 0.13963 0.14602 0.14861 0.15372 0.16113 0.16446 0.17079 0.17362 0.17994 0.18045 0.18761 0.19082 0.19532 0.19857 0.20346 0.20509 0.21316 0.21578 0.22227 0.22329 0.22956 0.23217 0.23457 0.24021 0.24266 0.24505 0.25160 0.25411 0.25771 0.26068 0.26701 0.26721 0.27106 0.27323 0.27869 0.28137 0.28278 0.28431 0.28851 0.29115 0.29368 0.29537 0.30084 0.30197 0.30459 0.30870 0.31182 0.32155 0.33614 0.34816 0.35801 0.37734 0.39572 0.40392 0.42424 0.44504 0.45575 0.45786 0.46754 0.47167 0.48190 0.48660 0.49776 0.50847 0.51513 0.51821 0.52552 0.53801 0.54596 0.54861 0.55360 0.55542 0.57096 0.58139 0.58283 0.58969 0.59209 0.59457 0.61088 0.61562 0.62732 0.62791 0.63562 0.63835 0.65221 0.65903 0.67208 0.67415 0.68336 0.69031 0.69631 0.70317 0.70649 0.72673 0.94187 0.95236 0.96321 0.96746 0.96794 0.97285 0.98143 0.98736 0.99600 1.00723 1.01408 1.02020 1.02768 1.03837 1.04189 1.04592 1.05332 1.05534 1.06438 1.06475 1.07252 1.07561 1.08282 1.08637 1.08976 1.09131 1.09997 1.10026 1.10437 1.10942 1.11788 1.12487 1.12657 1.13615 1.14183 1.15153 1.15378 1.16084 1.16597 1.17337 1.19858 1.21798 1.24429 1.25441 1.25877 1.26579 1.27795 1.28413 1.29395 1.29754 1.30582 1.31687 1.32435 1.33209 1.34137 1.34315 1.34988 1.35790 1.36252 1.37395 1.38057 1.38707 1.39744 1.39884 1.40786 1.41838 1.41901 1.43520 1.44954 1.45915 1.46066 1.46697 1.47324 1.49161 1.49406 1.51630 1.52474 1.53013 1.53771 1.54892 1.56293 1.56781 1.57225 1.58131 1.59636 1.60369 1.61240 1.61569 1.62356 1.63795 1.64518 1.65288 1.67738 1.68194 1.69033 1.70189 1.70677 1.72742 1.74250 1.74809 1.75425 1.76861 1.77974 1.78537 1.79222 1.79898 1.81518 1.82834 1.85169 1.85310 1.87628 1.88680 2.02632 2.03388 2.04381 2.05027 2.05462 2.05977 2.20569 2.21813 2.24451 2.25583 2.27091 2.28488 2.29676 2.31102 2.31251 2.33287 2.33489 2.34237 2.36096 2.36872 2.39013 2.39837 2.40921 2.41904 2.42937 2.44392 2.47738 2.49462 2.54736 2.56629 2.57091 2.57362 2.60108 2.60302 2.67119 2.68414 2.68919 2.69175 2.70474 2.71367 2.72826 2.73469 2.74157 2.74802 2.74961 2.77718 2.78918 2.79195 2.81778 2.82233 2.83947 2.85489 2.87223 2.89598 2.90287 2.92175 3.06983 3.07495 3.07717 3.08458 3.09018 3.09606 3.10097 3.10365 3.10816 3.11316 3.11992 3.12747 3.13206 3.13413 3.13734 3.14079 3.15329 3.15466 3.15874 3.16606 3.16805 3.17487 3.17826 3.18206 3.18731 3.19089 3.20458 3.21249 3.29377 3.30673 3.31287 3.31653 3.32218 3.32402 3.33562 3.34108 3.35343 3.35763 3.36152 3.36581 3.37964 3.41885 3.68373 3.68903 3.69809 3.71258 3.71766 3.72441 3.72792 3.73522 3.74205 3.75719 3.76844 3.78013 3.79240 3.81594 3.90821 3.91203 3.91807 3.92526 3.92635 3.93144 3.93573 3.94051 3.94684 3.95550 3.96303 3.97490 3.99391 4.03547 4.99803 5.02219 5.02610 5.02890 5.03512 5.03744 5.04352 5.04572 5.05747 5.06652 5.07275 5.08027 5.12141 5.12444 5.36030 5.38892 5.40803 5.42254 5.43150 5.43896 5.45122 5.47035 5.47884 5.49607 5.50803 5.52420 5.54248 5.57720 5.64803 5.65312 5.66430 5.67066 5.67207 5.67867 5.70373 5.72272 5.73068 5.74995 5.76134 5.77223 5.78026 5.78836 49.87833 49.90305 49.91377 49.91690 49.91881 49.92636 49.92847 49.93634 49.94187 49.95902 49.95994 49.96482 49.96799 49.99028 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 -0.719067 0.384794 0.411903 -0.791245 0.382710 -0.742238 0.383561 0.396466 0.367194 -0.725634 0.354815 -0.802773 0.396535 -0.758919 0.395628 0.384821 -0.728732 0.352891 0.389406 -0.785215 0.348523 0.435225 -0.747321 0.426085 0.321777 -0.774533 0.383896 0.374127 -0.774523 0.427657 0.344532 -0.767262 0.399498 0.353825 -0.873842 0.448420 0.412012 -0.844414 0.441901 0.364861 0.389339 0.363316 -0.00000 5.9294 8.7126 1.1569 10.6022 -105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542 -10.1388 13.9544 -3.8156 -19.9951 19.0258 6.0542 215.7773 29.4591 33.1472 23.2331 116.9646 -23.2331 -22.8870 57.1042 4.9642 38.4504 -3473.0096 -1344.1281 -1127.7102 -95.0445 127.6776 -267.8057 125.7740 214.4022 -25.2423 -652.3822 -962.1137 -524.8064 13.7580 57.7524 -52.7236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF172water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7462693 RMSD=1.326e-09 Dipole=-2.6916571,1.2023585,2.9510077 Quadrupole=15.3129971,-10.8422219,-4.4707753,-4.081874,4.5552699,-17.4403405 PG=C01 [X(H28O14)] 0 0.6929623026 0.0514717999 -3.8904598809 0 -0.5700887652 2.0154947691 -1.8163524422 0 -2.3625344331 -0.0631355609 -0.1721464051 0 0.5256772789 -2.6523952305 -1.2890148453 0 -0.1666348407 -2.490122405 -1.965764872 0 1.9561383776 2.2566327257 1.7164131601 0 1.4416964762 1.9490675113 2.4914356313 0 1.0505003007 -1.8199141333 -1.2903259092 0 2.5511483776 1.5080279298 1.5145590726 0 -1.020086688 1.9325637104 -2.6863392439 0 -1.2228119579 2.8307096701 -2.9753230055 0 -1.9174251995 -0.0235732303 0.7004834413 0 -1.5137621211 -0.9059364255 0.8553781088 0 1.4069439844 -1.2559287613 2.7720655646 0 0.7075048052 -1.6708517535 2.2255331252 0 1.001703171 -0.4458192547 3.1438342318 0 -2.8506171669 0.0107318385 -1.9139586185 0 -3.7671890133 0.1843961137 -2.1617541902 0 -2.3298422864 0.7755822026 -2.2462568497 0 -0.56859799 -2.3730833012 1.1491492822 0 -1.02592694 -3.1753383467 1.4292387055 0 -0.1909863295 -2.5625686356 0.2501730499 0 -2.204589771 1.5281834333 2.9200158819 0 -2.2021105523 0.961652395 2.1160010253 0 -2.844626943 1.1202796388 3.5160581015 0 -1.2686769778 -1.8907699173 -3.2950793815 0 -1.9122676132 -1.3227224943 -2.8275847741 0 -0.5918774715 -1.2565136587 -3.6134869085 0 0.3774612531 1.1667409572 3.7405351916 0 -0.5735218542 1.3100235984 3.5170598645 0 0.4703685841 1.383819043 4.6761950577 0 3.2847728086 -0.1781188029 1.1288975223 0 2.6605943374 -0.6490724751 1.7361152885 0 4.1727324763 -0.4556508192 1.3842988883 0 0.1039827724 1.6171477759 -0.2333156209 0 0.7187318814 1.9355483757 0.4664243077 0 -0.5737845485 1.0619112929 0.2117356002 0 1.8886272113 -0.2403960327 -1.2759004965 0 2.5282472828 -0.2936454835 -0.5365928598 0 0.126891549 0.7870808212 -3.5811533705 0 1.2203339033 0.4058531118 -0.9545177859 0 1.283589919 -0.1148741849 -3.1357680013 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:.693,.0515,-3.8905;-.5701,2.0155,-1.8164;-2.3625,-.0631,-.1721;.5257,-2.6524,-1.289;-.1666,-2.4901,-1.9658;1.9561,2.2566,1.7164;1.4417,1.9491,2.4914;1.0505,-1.8199,-1.2903;2.5511,1.508,1.5146;-1.0201,1.9326,-2.6863;-1.2228,2.8307,-2.9753;-1.9174,-.0236,.7005;-1.5138,-.9059,.8554;1.4069,-1.2559,2.7721;.7075,-1.6709,2.2255;1.0017,-.4458,3.1438;-2.8506,.0107,-1.914;-3.7672,.1844,-2.1618;-2.3298,.7756,-2.2463;-.5686,-2.3731,1.1491;-1.0259,-3.1753,1.4292;-.191,-2.5626,.2502;-2.2046,1.5282,2.92;-2.2021,.9617,2.116;-2.8446,1.1203,3.5161;-1.2687,-1.8908,-3.2951;-1.9123,-1.3227,-2.8276;-.5919,-1.2565,-3.6135;.3775,1.1667,3.7405;-.5735,1.31,3.5171;.4704,1.3838,4.6762;3.2848,-.1781,1.1289;2.6606,-.6491,1.7361;4.1727,-.4557,1.3843;.104,1.6171,-.2333;.7187,1.9355,.4664;-.5738,1.0619,.2117;1.8886,-.2404,-1.2759;2.5282,-.2936,-.5366;.1269,.7871,-3.5812;1.2203,.4059,-.9545;1.2836,-.1149,-3.1358; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF172/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 CONF172 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 1294.4250537753 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) -0.0452699836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.123236 0.000000 4.814047 3.199528 0.000000 3.755848 4.823690 4.036512 0.000000 3.301978 4.526111 3.732199 0.981641 0.000000 6.155922 4.349759 5.253467 5.931052 6.371521 0.000000 6.700005 4.754864 5.061206 6.025310 6.493056 0.979748 0.000000 3.223448 4.196829 3.998175 0.984107 1.544932 5.145765 5.353501 0.000000 5.898190 4.592887 5.427505 5.410331 5.956862 0.977339 1.542623 4.603751 0.000000 2.814774 0.982982 3.479389 5.036244 4.561552 5.324206 5.733237 4.507469 5.530054 0.000000 3.497403 1.560076 4.187016 5.997107 5.517787 5.696286 6.145108 5.443847 6.012596 0.965026 0.000000 5.281715 3.508216 0.980393 4.103359 4.032122 4.608248 4.287484 3.999843 4.793399 4.012762 4.705419 0.000000 5.320643 4.069819 1.576875 3.436256 3.504746 4.773200 4.422948 3.466243 4.773389 4.565584 5.359239 0.982599 0.000000 6.827028 5.971972 4.929514 4.383962 5.142608 3.708653 3.217447 4.116814 3.244994 6.771347 7.526533 4.106286 3.510941 0.000000 6.353895 5.617672 4.214114 3.653565 4.359163 4.152520 3.703182 3.535694 3.742964 6.332114 7.144164 3.453920 2.719641 0.979834 0.000000 7.058606 5.756045 4.739227 4.974508 5.626028 3.201831 2.520853 4.642445 2.978731 6.613264 7.288909 3.830087 3.431662 0.979137 1.559017 0.000000 4.057730 3.037995 1.810412 4.345361 3.668885 6.428730 6.448922 4.354182 6.570822 2.764209 3.424693 2.776208 3.208845 6.456785 5.711685 6.374173 0.000000 4.785294 3.700497 2.448033 5.218981 4.489482 7.217397 7.204077 5.290253 7.428908 3.298159 3.760149 3.414276 3.920439 7.293063 6.535527 7.161618 0.965228 0.000000 3.516403 2.195207 2.237510 4.563040 3.927209 6.022117 6.168250 4.367736 6.205182 1.802148 2.445527 3.080911 3.621275 6.578310 5.933584 6.453224 0.983171 1.556473 0.000000 5.733033 5.296586 3.209344 2.687024 3.142923 5.303805 4.952172 2.979684 4.992932 5.783892 6.672236 2.746058 1.769790 2.790100 1.811124 3.187312 4.502534 5.266286 4.954277 0.000000 6.454927 6.138925 3.746566 3.173302 3.568466 6.203345 5.785928 3.680320 5.893782 6.559625 7.450607 3.355514 2.391126 3.377303 2.429475 3.808070 4.965632 5.630059 5.551508 0.964994 0.000000 4.975883 5.037153 3.337835 1.700228 2.217256 5.475829 5.295637 2.113282 5.068307 5.432930 6.368355 3.103203 2.204640 3.258931 2.346166 3.778414 4.287071 5.113945 4.685095 0.993304 1.569334 0.000000 7.547123 5.034109 3.481194 6.530508 6.646119 4.392147 3.695433 6.287475 4.959109 5.744370 6.116820 2.723369 3.265718 4.562493 4.381373 3.771882 5.107575 5.483782 5.222305 4.586101 5.072946 5.283646 0.000000 6.729595 4.386055 2.512279 5.665360 5.720028 4.373520 3.793846 5.469886 4.822212 5.040072 5.511259 1.747972 2.356031 4.286416 3.925294 3.647169 4.191108 4.620908 4.368092 3.837138 4.355427 4.466102 0.983567 0.000000 8.277282 5.865964 3.903298 6.977159 7.089219 5.251416 4.484340 6.849678 5.768079 6.516018 6.906076 3.177352 3.599440 4.927042 4.698245 4.169589 5.542221 5.827911 5.795524 4.794387 5.110266 5.592064 0.965039 1.548596 0.000000 2.823971 4.234804 3.780143 2.797155 1.827785 7.260540 7.454813 3.066372 7.019652 3.879464 4.732517 4.457782 4.272735 6.661248 5.867778 6.978690 2.832973 3.439957 3.055411 4.524810 4.901859 3.765839 7.154899 6.187682 7.611940 0.000000 3.131347 3.737343 2.973323 3.174713 2.269976 6.958755 7.088418 3.374664 6.840281 3.378287 4.212858 3.759665 3.727832 6.509817 5.702491 6.702091 1.869041 2.481022 2.217024 4.327022 4.726344 3.737997 6.422463 5.453569 6.861440 0.977465 0.000000 1.854280 3.733123 4.049963 2.932675 2.101811 6.873312 7.188967 2.900328 6.619528 3.348609 4.184582 4.678414 4.576410 6.691081 5.996184 6.989858 3.097775 3.777083 3.003207 4.891827 5.412889 4.098092 7.282996 6.351389 7.845664 0.980674 1.538004 0.000000 7.718514 5.700635 4.932469 6.316973 6.799305 2.788755 1.817933 5.889198 3.129914 6.621506 7.101579 3.990647 4.024531 2.804835 3.233588 1.829229 6.612877 7.278746 6.582110 4.487835 5.115197 5.139408 2.733291 3.055383 3.230232 7.845892 7.387861 7.803424 0.000000 7.619664 5.379869 4.323931 6.325137 6.683415 3.246164 2.349763 5.961956 3.716555 6.250531 6.699634 3.393768 3.588744 3.325864 3.492089 2.388224 6.030695 6.611768 6.048645 4.378619 4.968112 5.080930 1.750554 2.176380 2.279018 7.558675 6.998436 7.578400 0.987340 0.000000 8.672501 6.605660 5.798744 7.202625 7.715493 3.424854 2.456859 6.797046 3.786953 7.531898 7.969070 4.846503 4.876310 3.386909 3.923390 2.444999 7.506293 8.133453 7.492094 5.256788 5.793750 5.966660 3.203187 3.724911 3.522012 8.791384 8.325205 8.764619 0.964994 1.561649 0.000000 5.653684 5.324133 5.796380 4.425037 5.180204 2.835218 3.127037 3.679689 1.878838 6.127220 6.798235 5.222096 4.861118 2.718072 3.173826 3.056802 6.851106 7.790377 6.620054 4.434720 5.258865 4.305654 6.021019 5.690285 6.704768 6.575610 6.631222 6.219450 4.133009 4.775387 4.789973 0.000000 6.001724 5.491563 5.405239 4.209820 5.008653 2.989945 2.967584 3.622516 2.171209 6.306375 7.027615 4.735192 4.273983 1.735830 2.257902 2.185155 6.643179 7.563363 6.541665 3.707348 4.479579 3.741792 5.460044 5.136599 6.050311 6.503376 6.495555 6.290135 3.539431 4.179633 4.192112 0.990005 0.000000 6.339484 6.232582 6.729510 5.027256 5.847402 3.518533 3.803548 4.331647 2.550007 7.017053 7.675830 6.143640 5.728764 3.196236 3.767252 3.626498 7.773253 8.719318 7.548533 5.119771 5.867263 4.976684 6.853048 6.571359 7.501419 7.318817 7.451108 6.951313 4.752693 5.494834 5.284669 0.964742 1.564528 0.000000 4.021560 1.766086 2.985096 4.418294 4.465902 2.764211 3.053509 3.718408 3.009251 2.716679 3.278982 2.765870 3.188778 4.357131 4.149833 4.057940 3.759627 4.556054 3.268588 4.276157 5.196990 4.217914 3.909082 3.356640 4.795725 4.854285 4.408893 4.490847 4.008634 3.823435 4.928689 3.898209 3.943434 4.844367 0.000000 4.746878 2.622693 3.727829 4.916102 5.126985 1.787944 2.150240 4.159296 2.153859 3.600475 4.051732 3.292760 3.634467 3.996892 4.012569 3.594372 4.702275 5.486105 4.242401 4.548367 5.485618 4.594280 3.838211 3.492978 4.760510 5.721837 5.328131 5.343466 3.380434 3.371584 4.253029 3.389842 3.473213 4.300052 0.984343 0.000000 4.410628 2.241088 2.147725 4.154172 4.186194 3.176779 3.169581 3.633099 3.414905 3.058768 3.702327 1.795138 2.273820 3.981326 3.628371 3.654123 3.287479 4.074472 3.034378 3.560612 4.431820 3.644841 3.195578 2.507533 4.009823 4.636696 4.088457 4.473002 3.656266 3.314623 4.596224 4.155397 3.963888 5.119309 0.982714 1.580730 0.000000 2.889762 3.380298 4.395688 2.770477 3.124305 3.897903 4.380219 1.788167 3.358956 3.895088 4.690499 4.294082 4.069588 4.201114 3.962485 4.512526 4.788593 5.740509 4.446267 4.057977 4.942296 3.470761 6.122746 5.448307 6.871536 4.095044 4.245699 3.556643 5.424784 5.607000 6.330638 2.781394 3.136110 3.512852 2.778922 3.023092 3.157932 0.000000 3.838724 4.070577 4.909756 3.184356 3.758914 3.450690 3.921646 2.254184 2.730160 4.708300 5.457055 4.622478 4.318602 3.623607 3.583454 3.987360 5.560752 6.519370 5.259965 4.093439 4.980040 3.627843 6.137341 5.566715 6.876841 4.957488 5.101550 4.486599 5.005241 5.350217 5.849950 1.832904 2.304137 2.533851 3.101639 3.041331 3.467006 0.979043 0.000000 0.978380 2.260377 4.305977 4.152460 3.665474 5.793957 6.321018 3.591290 5.688855 1.851589 2.522925 4.813398 5.024029 6.795279 6.332152 6.892808 3.499688 4.188292 2.796001 5.731152 6.491054 5.099045 6.946239 6.157296 7.701387 3.033205 3.029407 2.166553 7.335806 7.151830 8.286005 5.752252 6.062634 6.524487 3.449283 4.248781 3.866844 3.077923 4.025398 0.000000 3.003908 2.557209 3.697161 3.153937 3.366449 3.331766 3.782209 2.257355 3.013668 3.217069 3.991559 3.573369 3.531543 4.084577 3.832548 4.191615 4.201106 5.136326 3.795924 3.917675 4.853135 3.500662 5.291667 4.631428 6.084436 4.116780 4.038508 3.621835 4.830415 4.902086 5.764008 2.990577 3.229044 3.863795 1.798223 2.147242 2.238173 0.983636 1.540973 2.870569 0.000000 0.972662 3.116962 4.698931 3.228613 3.018918 5.442429 5.995855 2.523321 5.085868 3.114629 3.870950 4.997165 4.937632 6.018282 5.612173 6.294632 4.312802 5.152537 3.826361 5.185617 5.961509 4.430596 7.179105 6.394536 7.925564 3.113399 3.430361 2.246983 7.053166 7.052611 7.995885 4.711274 5.090850 5.375340 3.579889 4.183191 4.005052 1.959830 2.887359 1.532919 2.243437 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:-3.5028,-1.3124,-1.2391;-1.5006,.9104,-2.1362;-.7719,2.1276,.7316;-1.5628,-1.635,1.9607;-2.3531,-1.0641,1.8463;2.5435,-.6894,-2.2131;3.0928,-.1842,-1.5783;-1.2797,-1.8264,1.0378;2.3685,-1.5347,-1.7549;-2.4568,1.138,-2.1472;-2.6209,1.5864,-2.9858;.1778,1.8898,.7847;.2686,1.238,1.5143;2.7717,-1.2231,1.4498;1.9991,-.8241,1.9013;3.1677,-.5,.9216;-2.5376,2.2875,.3653;-2.9757,3.1461,.4172;-2.5822,2.0165,-.5787;.5241,-.0912,2.6545;.5285,.0991,3.6006;-.2676,-.6669,2.486;2.4928,3.0976,.0111;1.6275,2.7519,.3258;2.8219,3.6508,.7301;-3.7889,-.0814,1.2863;-3.4066,.7934,1.0765;-3.804,-.5391,.4191;3.8662,.7459,-.2212;3.437,1.6298,-.1249;4.8179,.9054,-.2097;1.8851,-2.8688,-.5234;2.2174,-2.3502,.2517;2.3043,-3.736,-.4693;.1032,.4373,-1.5679;.9823,.11,-1.8662;.2526,.9464,-.7407;-.7668,-2.0415,-.6616;.0891,-2.5145,-.6157;-3.2208,-.4788,-1.6666;-.5155,-1.143,-.9733;-2.6652,-1.7772,-1.0705; 0.4032766 0.2524797 0.2317142 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= 8.05D-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= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75730047703 -1070.78309536676 -0.025794889731 -1070.78319759734 -0.000102230581 -1070.78321532813 -0.000017730794 -1070.78322477821 -0.000009450076 -1070.78322485915 -0.000000080942 -1070.78322487852 -0.000000019370 -1070.78322487905 -0.000000000528 -1070.78322488 8 1.066997813219e+03 -5.120283860040e+03 1.688109145784e+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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1.92413 1.94307 1.95905 1.98238 2.00735 2.04643 2.05145 2.05941 2.08064 2.09214 2.12553 2.14019 2.15439 2.16524 2.19044 2.20886 2.21734 2.22362 2.23355 2.24538 2.24667 2.25915 2.27883 2.28968 2.30215 2.31320 2.33639 2.35650 2.36321 2.37296 2.38340 2.41955 2.72086 2.73155 2.73559 2.73824 2.74724 2.75008 2.75987 2.77014 2.77675 2.78602 2.80594 2.81404 2.82696 2.84001 2.85550 2.86339 2.86979 2.88852 2.89785 2.90351 2.93896 2.97112 2.97668 2.99280 3.02275 3.06246 3.07896 3.09381 3.12036 3.14111 3.14789 3.16814 3.18018 3.18392 3.19351 3.20222 3.20843 3.21402 3.22540 3.22800 3.24031 3.25364 3.25675 3.27315 3.27918 3.29507 3.30503 3.31488 3.31875 3.32713 3.33789 3.34540 3.35088 3.35869 3.36888 3.37894 3.38365 3.39171 3.39880 3.40561 3.40945 3.41909 3.42708 3.43059 3.43791 3.44966 3.45530 3.45900 3.46186 3.46579 3.47225 3.47646 3.48226 3.48802 3.49423 3.50325 3.50557 3.51674 3.52025 3.52712 3.53688 3.54100 3.54529 3.54834 3.55288 3.56110 3.56454 3.57942 3.58730 3.59706 3.60484 3.61290 3.61757 3.62356 3.64519 3.65522 3.68617 3.71447 3.81165 3.81568 3.82065 3.85313 3.86018 3.86873 3.90481 3.93830 3.96410 3.97535 3.98014 4.00126 4.01487 4.02476 4.03208 4.04336 4.05150 4.06538 4.06655 4.08874 4.10596 4.13018 4.13773 4.14725 4.15478 4.16103 4.16675 4.17184 4.18014 4.18465 4.18849 4.19079 4.19614 4.21992 4.23338 4.24456 4.24677 4.26536 4.27275 4.28641 4.30721 4.32072 4.32754 4.35320 4.35981 4.36706 4.37589 4.38338 4.39072 4.39561 4.41220 4.41929 4.43123 4.44429 4.47432 4.49414 4.64158 4.64617 4.64944 4.65365 4.65988 4.66592 4.72543 4.73376 4.75080 4.77627 4.78210 4.79427 4.79759 4.80780 4.84666 4.85116 4.85575 4.86110 4.86768 4.88152 4.89538 4.90206 4.90887 4.91301 4.92288 4.94554 4.95139 4.97675 5.02111 5.03558 5.03703 5.04645 5.06694 5.07257 5.08115 5.14465 5.15338 5.16439 5.17606 5.18527 5.19986 5.20039 5.20513 5.20996 5.21343 5.23035 5.23433 5.23695 5.24396 5.24543 5.25571 5.26258 5.27175 5.27435 5.28332 5.29294 5.29685 5.29961 5.30272 5.30985 5.31705 5.32112 5.33060 5.34059 5.34567 5.35093 5.35582 5.37708 5.38161 5.38551 5.39550 5.40273 5.40922 5.41065 5.41547 5.41872 5.42451 5.42601 5.42887 5.43957 5.44354 5.44975 5.45412 5.45753 5.46525 5.47043 5.47471 5.48475 5.49654 5.50553 5.52063 5.52806 5.53624 5.55606 5.56082 5.56368 5.57074 5.57753 5.58335 5.58393 5.58941 5.59149 5.59479 5.60160 5.60948 5.61146 5.61528 5.61722 5.62271 5.62760 5.63712 5.64809 5.65125 5.66759 5.67198 5.68825 5.70690 5.71561 5.73183 5.74479 5.74813 5.74973 5.75988 5.77414 5.78642 5.80055 5.81692 5.82600 5.83907 5.87569 5.89171 5.89555 5.90142 5.92206 5.93438 5.95031 5.96366 5.98216 6.00794 6.01990 6.93297 6.94071 6.96419 6.97013 6.97893 6.98601 6.98871 6.99884 7.00616 7.01509 7.01571 7.01758 7.02469 7.02741 7.03639 7.04113 7.04782 7.05183 7.07070 7.08770 7.09270 7.10541 7.11400 7.13260 7.14970 7.15298 7.17492 7.21140 14.36790 14.36925 14.37210 14.37534 14.37805 14.37985 14.38615 14.38898 14.39191 14.39356 14.39579 14.39707 14.39909 14.40573 14.40768 14.41206 14.41467 14.42127 14.42816 14.43314 14.43526 14.43764 14.44452 14.44607 14.45107 14.45286 14.45471 14.46416 14.46798 14.47150 14.47504 14.48281 14.48760 14.49355 14.49968 14.50250 14.50790 14.51607 14.52998 14.53792 14.56915 14.61332 14.67045 14.67185 14.67566 14.67782 14.68035 14.68418 14.68737 14.69784 14.70224 14.70503 14.71027 14.71878 14.73214 14.74252 15.05000 15.05733 15.06024 15.06280 15.06496 15.06600 15.07538 15.07946 15.08214 15.08726 15.09108 15.09505 15.10107 15.13671 50.01677 50.01831 50.02580 50.03968 50.04469 50.05159 50.05445 50.06319 50.07731 50.07967 50.09037 50.10950 50.12071 50.15568 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 -0.750779 0.416800 0.428835 -0.921987 0.428436 -0.810553 0.419370 0.469572 0.379017 -0.721747 0.314475 -0.856156 0.430352 -0.872187 0.442330 0.434580 -0.730750 0.308735 0.434445 -0.816915 0.307518 0.515257 -0.813413 0.501181 0.297805 -0.832085 0.402980 0.410713 -0.754140 0.474618 0.298074 -0.757235 0.465269 0.316313 -0.907012 0.462314 0.444790 -0.894090 0.417105 0.392881 0.480531 0.344754 -0.00000 5.7030 8.4569 1.1033 10.2597 -103.4601 -80.3465 -97.5073 -19.3345 18.2184 5.7255 -9.6888 13.4248 -3.7360 -19.3345 18.2184 5.7255 207.9589 27.6904 32.4807 22.6971 113.6040 -22.6783 -22.6991 55.3892 4.5754 37.0605 -3431.1902 -1337.9628 -1116.6687 -85.9741 122.9781 -261.2509 122.8402 205.3800 -26.8896 -646.8009 -946.8230 -520.1702 11.8210 55.2445 -52.4479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF172 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7832249 RMSD=6.433e-09 Dipole=-2.6156019,1.1704592,2.8428401 Quadrupole=14.7341772,-10.4110062,-4.323171,-3.9685809,4.4934519,-16.7273132 PG=C01 [X(H28O14)] 0 0.6929623026 0.0514717999 -3.8904598809 0 -0.5700887652 2.0154947691 -1.8163524422 0 -2.3625344331 -0.0631355609 -0.1721464051 0 0.5256772789 -2.6523952305 -1.2890148453 0 -0.1666348407 -2.490122405 -1.965764872 0 1.9561383776 2.2566327257 1.7164131601 0 1.4416964762 1.9490675113 2.4914356313 0 1.0505003007 -1.8199141333 -1.2903259092 0 2.5511483776 1.5080279298 1.5145590726 0 -1.020086688 1.9325637104 -2.6863392439 0 -1.2228119579 2.8307096701 -2.9753230055 0 -1.9174251995 -0.0235732303 0.7004834413 0 -1.5137621211 -0.9059364255 0.8553781088 0 1.4069439844 -1.2559287613 2.7720655646 0 0.7075048052 -1.6708517535 2.2255331252 0 1.001703171 -0.4458192547 3.1438342318 0 -2.8506171669 0.0107318385 -1.9139586185 0 -3.7671890133 0.1843961137 -2.1617541902 0 -2.3298422864 0.7755822026 -2.2462568497 0 -0.56859799 -2.3730833012 1.1491492822 0 -1.02592694 -3.1753383467 1.4292387055 0 -0.1909863295 -2.5625686356 0.2501730499 0 -2.204589771 1.5281834333 2.9200158819 0 -2.2021105523 0.961652395 2.1160010253 0 -2.844626943 1.1202796388 3.5160581015 0 -1.2686769778 -1.8907699173 -3.2950793815 0 -1.9122676132 -1.3227224943 -2.8275847741 0 -0.5918774715 -1.2565136587 -3.6134869085 0 0.3774612531 1.1667409572 3.7405351916 0 -0.5735218542 1.3100235984 3.5170598645 0 0.4703685841 1.383819043 4.6761950577 0 3.2847728086 -0.1781188029 1.1288975223 0 2.6605943374 -0.6490724751 1.7361152885 0 4.1727324763 -0.4556508192 1.3842988883 0 0.1039827724 1.6171477759 -0.2333156209 0 0.7187318814 1.9355483757 0.4664243077 0 -0.5737845485 1.0619112929 0.2117356002 0 1.8886272113 -0.2403960327 -1.2759004965 0 2.5282472828 -0.2936454835 -0.5365928598 0 0.126891549 0.7870808212 -3.5811533705 0 1.2203339033 0.4058531118 -0.9545177859 0 1.283589919 -0.1148741849 -3.1357680013