Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF165 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:-2.0086,.4972,-2.9213;2.3309,.7461,3.2261;.0623,-2.6246,-.5482;-2.3886,-.0684,-.287;-2.0559,-.9305,.0475;2.5337,-.7759,2.2847;3.2506,-1.3929,2.4604;-2.7544,.401,.4934;2.4752,-.6853,1.3001;2.0783,1.5515,3.7199;1.96,1.2456,4.6243;.7883,-2.6735,-1.1999;.4182,-2.2828,-2.0132;-.4433,1.6865,2.6025;-.2092,1.6829,1.6543;.4173,1.7134,3.073;-.1041,-1.3332,-3.4917;-.3076,-1.7778,-4.3202;-.8487,-.7101,-3.3276;2.1467,-.4653,-.3467;1.7114,-1.3007,-.6393;1.3962,.1655,-.2498;-3.1977,1.2604,1.9976;-3.4812,2.1305,1.6991;-2.3108,1.4118,2.3643;2.0512,.4225,-3.2024;1.3503,-.217,-3.4312;2.2768,.1817,-2.2907;-.1582,-1.1974,2.8418;-.401,-.2561,2.7772;.8081,-1.1874,2.6947;-1.2111,-2.306,.6835;-.8153,-1.9239,1.5125;-1.7714,-3.0346,.9691;.2098,2.4107,-2.5724;-.6069,1.9625,-2.839;.913,1.7849,-2.8477;.0646,1.277,-.0801;-.7636,.7661,-.1918;-2.8339,.4215,-3.4105;.1299,1.8171,-.8996;-2.2342,.3182,-1.984; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520709/Gau-1932339.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520709/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF165/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 CONF165 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 8 9 10 10 12 12 13 14 14 14 14 15 17 17 17 20 20 22 23 23 26 26 26 29 29 29 32 32 35 35 35 38 38 19 40 42 6 10 12 32 5 8 39 42 32 7 9 31 23 20 11 16 13 21 17 15 16 25 30 38 18 19 27 21 22 38 24 25 27 28 37 30 31 33 33 34 36 37 41 39 41 1.7228 0.9624 0.9805 1.801 0.9779 0.9768 1.8 0.9828 0.9814 1.8292 1.7473 1.735 0.9621 0.9905 1.8208 1.7882 1.6936 0.962 1.7898 0.9752 1.7467 1.8331 0.9767 0.9812 1.9026 1.951 1.8022 0.962 0.9847 1.8343 0.9864 0.9852 1.7428 0.9625 0.9716 0.976 0.9696 1.8104 0.9742 0.9775 1.6512 0.995 0.9625 0.969 0.9808 1.7767 0.9795 0.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 40 5 5 5 8 8 39 2 2 2 7 7 9 2 2 11 3 3 13 15 15 15 16 16 25 13 13 13 18 18 19 9 9 21 8 8 24 14 27 27 28 30 30 31 3 3 3 5 5 33 36 36 37 15 15 15 22 22 39 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 39 42 39 42 42 7 9 31 9 31 31 11 16 16 13 21 21 16 25 30 25 30 30 18 19 27 19 27 27 21 22 22 24 25 25 23 28 37 37 31 33 33 5 33 34 33 34 34 37 41 41 22 39 41 39 41 41 113.7244 104.6229 105.9184 105.965 94.6913 119.6567 94.1049 134.3777 82.5945 122.0337 115.8235 88.0863 106.5106 121.345 100.8707 104.1582 97.569 104.7425 104.7309 98.0057 98.8202 104.7982 96.4997 94.4747 157.6558 88.0123 83.6094 121.0296 114.1339 93.5978 106.015 118.5137 102.0633 105.3073 97.7728 103.605 104.2741 99.5609 104.1822 164.9598 102.9959 95.0215 98.5624 103.0916 105.8136 106.0626 103.5287 110.8986 118.7442 101.2239 115.1759 105.9701 103.4112 93.8192 94.7841 110.6966 95.6723 133.489 107.5952 102.6088 104.3299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 12 4 4 6 12 14 10 1 12 20 17 14 6 29 26 4 35 1 6 12 4 4 6 12 14 10 1 12 20 17 14 6 29 26 4 35 1 2 3 5 8 9 13 15 16 19 21 22 27 30 31 33 37 39 41 42 2 3 5 8 9 13 15 16 19 21 22 27 30 31 33 37 39 41 42 10 32 32 23 20 17 38 14 17 20 38 26 29 29 32 35 38 38 4 10 32 32 23 20 17 38 14 17 20 38 26 29 29 32 35 38 38 4 4 1 2 2 8 4 2 3 2 1 2 6 1 1 8 2 3 13 12 4 1 2 2 8 4 2 3 2 1 2 6 1 1 8 2 3 13 12 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.359 170.7944 172.373 171.8984 179.3919 180.0417 170.2131 173.6981 173.9064 180.1114 169.587 182.0869 171.872 177.0976 175.3841 184.7477 166.3146 172.4678 176.2308 186.708 183.8237 179.7673 179.1716 171.1538 165.6813 182.1865 183.7221 178.5535 180.1704 187.34 166.5446 190.8492 177.8476 188.4428 183.3234 182.3929 176.038 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 19 19 19 40 40 40 40 40 40 42 42 42 5 5 39 39 42 42 8 8 8 39 39 39 42 42 42 5 5 5 8 8 8 42 42 42 7 7 9 9 31 31 2 2 7 7 31 31 2 2 7 7 9 9 2 2 2 11 11 11 3 3 3 21 21 21 3 3 13 13 13 13 13 21 21 21 15 15 16 16 25 25 16 16 16 25 25 25 30 30 30 15 16 30 13 13 18 18 19 19 9 9 9 21 21 21 8 24 27 27 28 28 30 30 30 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 20 20 20 20 20 20 23 23 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 4 4 4 4 4 4 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 20 20 20 20 20 20 29 29 29 29 29 29 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 25 25 25 26 26 26 26 26 26 38 38 38 38 38 38 25 25 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 5 8 39 5 8 39 13 18 27 13 18 27 24 25 24 25 24 25 3 33 34 3 33 34 3 33 34 15 22 41 15 22 41 15 22 41 11 16 11 16 11 16 21 22 21 22 21 22 30 33 30 33 30 33 15 25 30 15 25 30 18 19 27 18 19 27 9 22 9 22 5 33 34 5 33 34 31 33 31 33 31 33 22 39 41 22 39 41 22 39 41 23 23 23 28 37 28 37 28 37 15 39 41 15 39 41 14 14 36 41 36 41 3 5 34 3 5 34 15 22 39 15 22 39 -14.3298 161.6786 75.8994 106.0575 -77.9342 -163.7133 -122.4354 15.8306 140.2827 -6.4673 131.7988 -103.7491 176.8091 70.0147 82.009 -24.7855 2.8871 -103.9074 -152.6256 -38.8952 74.8223 -58.8123 54.9182 168.6357 21.7501 135.4805 -110.802 -85.1978 28.1316 138.2572 21.0878 134.4172 -115.4573 155.5172 -91.1534 18.9721 -58.344 -164.1611 166.6541 60.8369 66.8562 -38.961 -144.1775 -38.6475 73.6919 179.222 -53.5011 52.0289 36.0477 144.1416 162.5975 -89.3087 -79.3601 28.7337 -54.6908 90.6584 38.8108 -160.7752 -15.4261 -67.2736 -110.7458 20.2875 123.8231 149.9382 -79.0285 24.5071 55.7475 -45.6058 161.6251 60.2718 -25.41 -131.9644 104.3071 74.5411 -32.0133 -155.7418 67.136 -41.5401 -37.4482 -146.1243 163.5374 54.8614 37.9797 147.3582 -98.7893 -132.1707 -22.7922 91.0603 -48.7196 60.6588 174.5114 2.4796 -159.9549 -91.3193 -15.5748 -114.2589 -144.4923 116.8236 99.1773 0.4932 3.1778 -100.135 150.1897 111.0498 7.7369 -101.9384 26.4723 -81.0129 -5.6703 88.2428 -109.0977 -15.1846 103.6293 -4.6785 -125.0331 -4.8991 -113.2069 126.4384 -111.9916 108.8618 -0.4349 144.5654 5.4188 -103.8779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1298.1528965886 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= 1.24D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00172 0.00241 0.00297 0.00303 0.00332 0.00354 0.00366 0.00400 0.00429 0.00472 0.00513 0.00534 0.00556 0.00657 0.00732 0.00807 0.00903 0.00990 0.01313 0.01478 0.01507 0.01633 0.01901 0.02112 0.02219 0.02351 0.02562 0.02827 0.02928 0.03058 0.03149 0.03264 0.03427 0.03550 0.03751 0.03837 0.03894 0.03969 0.04034 0.04191 0.04364 0.04392 0.04566 0.04698 0.04809 0.04871 0.04997 0.05045 0.05103 0.05206 0.05252 0.05326 0.05496 0.05536 0.05657 0.05763 0.05818 0.05938 0.06045 0.06128 0.06133 0.06202 0.06223 0.06334 0.06387 0.06468 0.06572 0.06614 0.06689 0.06775 0.06864 0.06967 0.07001 0.07145 0.07274 0.07375 0.07423 0.07686 0.07943 0.08017 0.08154 0.08221 0.08621 0.08680 0.09777 0.09833 0.10795 0.11262 0.15170 0.17475 0.18916 0.38337 0.40561 0.41946 0.42211 0.45226 0.45390 0.46099 0.47429 0.47971 0.48447 0.48983 0.49451 0.49710 0.50012 0.50272 0.50625 0.51052 0.51738 0.52097 0.52964 0.54328 0.54946 0.54971 0.55017 0.55035 0.55046 0.55181 0.64446 -2.93908995e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.36029 1.82347 1.85708 3.40510 1.85436 1.85079 3.41058 1.85556 1.85602 3.42803 3.34429 3.36676 1.82322 1.86917 3.47089 3.42535 3.29537 1.82404 3.42216 1.84925 3.35852 3.45765 1.85092 1.85542 3.45719 3.70364 3.39946 1.82333 1.85914 3.49019 1.86366 1.86304 3.33774 1.82415 1.84866 1.84909 1.84424 3.51150 1.84512 1.85028 3.23969 1.87343 1.82357 1.84574 1.85289 3.47258 1.85710 1.85451 2.06143 1.87048 1.85615 1.84301 1.76130 2.07658 1.66156 2.36015 1.41461 2.12467 2.03002 1.48062 1.86030 2.17444 1.75510 1.83133 1.71234 1.89078 1.84415 1.74212 1.73878 1.84367 1.76719 1.66794 2.61196 1.51400 1.34054 2.08254 1.95254 1.55507 1.85510 2.15775 1.84055 1.81024 1.72859 1.81373 1.95054 1.73786 1.83297 2.91331 1.80776 1.60774 1.74860 1.80565 1.90717 1.86425 1.71637 1.94975 2.12403 1.68963 2.07977 1.85808 1.81526 1.57289 1.62425 1.86484 1.68712 2.38303 1.85592 1.79402 1.82762 3.00040 3.12156 2.96346 2.96332 2.98032 3.16335 3.17561 2.98520 2.97027 3.02917 3.18839 3.00568 3.22188 2.99110 3.06117 3.04336 3.19748 2.88607 2.98042 3.13429 3.26905 3.17822 3.16463 3.12243 2.99737 2.84092 3.16318 3.20442 3.13973 3.14119 3.31639 2.89791 3.29970 3.06832 3.29725 3.21207 3.19753 3.04766 -0.29031 2.87133 1.39182 1.93893 -1.18261 -2.66212 -2.24740 0.09675 2.42340 -0.13402 2.21013 -1.74640 -2.94070 1.42946 1.57547 -0.33756 0.23640 -1.67663 -2.66928 -0.70574 1.25402 -0.98410 0.97944 2.93920 0.45216 2.41570 -1.90773 -1.51316 0.39083 2.30965 0.34868 2.25268 -2.11169 2.70829 -1.67091 0.24791 -1.01642 -2.93828 2.92066 0.99879 1.20540 -0.71646 -2.49295 -0.64553 1.29921 -3.13654 -0.98120 0.86622 0.69737 2.65803 2.88348 -1.43904 -1.32124 0.63943 -0.97509 1.47462 0.66890 -2.85672 -0.40702 -1.21273 -1.83237 0.38969 2.22514 2.67075 -1.39038 0.44508 0.97795 -0.81462 2.85122 1.05865 -0.49727 -2.24249 1.82523 1.27626 -0.46896 -2.68442 1.18592 -0.74359 -0.64996 -2.57946 2.94362 1.01412 0.60413 2.48004 -1.77990 -2.21837 -0.34246 1.68078 -0.88296 0.99295 3.01620 0.23916 -2.41542 -1.38660 -0.30485 -2.04552 -2.50714 2.03537 1.64848 -0.09219 0.10442 -1.68706 2.68750 1.97111 0.17964 -1.72899 0.18307 -1.83717 0.06141 1.62884 -1.74821 -0.18078 1.67161 -0.07761 -2.22136 -0.25279 -2.00201 2.13743 -2.04775 1.84878 -0.03441 2.41999 0.03333 -1.84986 0.00001 0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00007 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 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0.00003 -0.00013 0.00003 -0.00044 -0.00025 0.00001 0.00004 0.00009 -0.00058 0.00003 0.00001 0.00005 -0.00039 0.00009 -0.00004 0.00004 0.00001 0.00000 0.00003 0.00007 0.00017 0.00003 0.00000 -0.00037 0.00002 0.00001 0.00008 0.00002 -0.00044 0.00001 0.00005 -0.00013 -0.00021 0.00001 0.00010 -0.00018 0.00004 0.00009 -0.00014 0.00001 -0.00013 0.00046 0.00007 0.00002 -0.00034 -0.00007 -0.00019 -0.00014 -0.00007 0.00001 -0.00002 -0.00001 -0.00000 0.00020 -0.00016 -0.00009 0.00017 0.00007 -0.00036 -0.00007 0.00021 0.00001 0.00029 -0.00005 -0.00011 -0.00021 -0.00006 -0.00047 -0.00018 -0.00003 0.00011 -0.00005 -0.00000 -0.00036 0.00002 0.00013 0.00002 -0.00005 0.00052 -0.00019 -0.00007 -0.00025 0.00009 -0.00002 -0.00016 0.00014 0.00073 0.00003 -0.00071 0.00009 0.00002 -0.00007 0.00036 0.00015 -0.00015 0.00004 -0.00001 -0.00000 0.00008 -0.00033 0.00010 -0.00028 -0.00045 -0.00019 0.00011 0.00018 0.00006 0.00020 0.00006 -0.00040 0.00002 -0.00099 -0.00007 -0.00002 0.00007 -0.00041 -0.00005 -0.00027 0.00031 0.00015 0.00019 0.00019 0.00004 -0.00013 -0.00000 -0.00052 -0.00001 -0.00012 -0.00025 -0.00037 0.00041 0.00019 0.00013 0.00025 0.00003 -0.00003 -0.00030 -0.00078 -0.00051 -0.00049 -0.00096 -0.00069 0.00001 0.00025 0.00017 0.00041 0.00000 0.00024 -0.00023 0.00028 0.00025 -0.00020 0.00030 0.00028 -0.00035 0.00016 0.00013 -0.00036 0.00047 0.00049 -0.00025 0.00058 0.00059 -0.00040 0.00043 0.00044 0.00055 0.00074 -0.00022 -0.00003 -0.00005 0.00014 0.00022 0.00008 -0.00000 -0.00014 0.00032 0.00018 -0.00018 0.00001 -0.00048 -0.00029 -0.00065 -0.00046 0.00084 0.00096 0.00074 0.00115 0.00127 0.00104 0.00026 -0.00013 -0.00011 0.00030 -0.00009 -0.00007 -0.00026 -0.00000 -0.00028 -0.00002 0.00029 0.00026 -0.00025 0.00031 0.00027 -0.00023 -0.00043 -0.00049 -0.00045 -0.00050 -0.00019 -0.00025 -0.00002 0.00014 -0.00047 -0.00010 0.00006 -0.00055 -0.00007 0.00010 -0.00052 0.00112 0.00066 0.00132 -0.00010 0.00026 0.00005 0.00041 -0.00014 0.00023 0.00006 -0.00021 -0.00024 -0.00022 -0.00049 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0.00012 -0.00007 0.00020 0.00023 0.00003 0.00017 0.00004 0.00018 0.00005 0.00022 0.00009 -0.00006 -0.00007 -0.00003 0.00010 0.00010 0.00014 -0.00001 -0.00002 0.00002 0.00011 0.00031 0.00017 0.00011 0.00004 0.00019 0.00011 0.00006 -0.00002 0.00008 -0.00005 -0.00012 0.00026 0.00013 0.00006 -0.00018 -0.00025 -0.00006 -0.00007 -0.00005 -0.00007 -0.00028 -0.00013 -0.00012 -0.00036 -0.00020 -0.00019 0.00003 0.00013 0.00013 0.00001 0.00011 0.00010 -0.00008 0.00002 0.00002 -0.00015 0.00008 0.00004 -0.00023 0.00002 0.00001 -0.00019 0.00017 0.00007 0.00002 0.00006 0.00019 0.00046 -0.00016 0.00004 0.00020 0.00005 -0.00037 -0.00021 0.00002 0.00003 0.00012 -0.00071 0.00010 0.00002 0.00006 -0.00024 0.00010 -0.00004 0.00012 0.00003 0.00002 0.00004 0.00010 0.00045 0.00005 0.00000 -0.00021 0.00002 0.00001 0.00010 0.00002 -0.00037 0.00002 0.00006 -0.00002 -0.00021 0.00005 0.00006 -0.00023 0.00013 0.00000 -0.00018 0.00006 -0.00022 0.00049 0.00022 0.00007 -0.00048 -0.00005 -0.00017 -0.00019 0.00009 0.00003 -0.00013 0.00010 -0.00001 0.00025 -0.00018 -0.00019 0.00015 -0.00005 -0.00046 -0.00012 0.00020 -0.00003 0.00043 0.00001 0.00004 -0.00021 -0.00007 -0.00038 -0.00023 -0.00004 0.00018 -0.00007 -0.00001 -0.00028 0.00002 0.00028 0.00010 -0.00018 0.00071 -0.00025 -0.00011 -0.00027 0.00017 0.00001 -0.00017 0.00014 0.00069 0.00016 -0.00090 0.00007 0.00016 -0.00005 0.00022 0.00039 -0.00019 0.00016 -0.00004 -0.00019 0.00014 -0.00023 0.00029 -0.00043 -0.00048 -0.00027 0.00015 -0.00001 0.00001 0.00023 0.00005 -0.00037 -0.00016 -0.00089 -0.00008 -0.00006 0.00006 -0.00044 0.00009 -0.00038 0.00057 0.00027 0.00013 0.00004 0.00004 -0.00009 -0.00005 -0.00063 -0.00015 -0.00011 -0.00023 -0.00024 0.00033 0.00005 0.00004 0.00025 -0.00004 -0.00005 -0.00037 -0.00102 -0.00060 -0.00041 -0.00105 -0.00064 0.00009 0.00033 0.00030 0.00054 0.00007 0.00031 -0.00019 0.00049 0.00052 -0.00027 0.00041 0.00044 -0.00038 0.00029 0.00032 -0.00046 0.00037 0.00053 -0.00042 0.00041 0.00058 -0.00060 0.00022 0.00039 0.00100 0.00105 0.00022 0.00027 0.00030 0.00035 -0.00009 -0.00021 -0.00028 -0.00040 0.00017 0.00006 -0.00022 0.00012 -0.00053 -0.00018 -0.00074 -0.00040 0.00058 0.00067 0.00049 0.00083 0.00091 0.00074 0.00042 -0.00023 -0.00013 0.00053 -0.00011 -0.00001 -0.00022 0.00002 -0.00023 0.00002 0.00038 0.00037 -0.00032 0.00051 0.00050 -0.00020 -0.00025 -0.00044 -0.00027 -0.00046 0.00003 -0.00016 -0.00009 0.00008 -0.00050 0.00000 0.00016 -0.00041 -0.00008 0.00008 -0.00049 0.00123 0.00097 0.00149 0.00001 0.00030 0.00024 0.00053 -0.00008 0.00021 0.00014 -0.00026 -0.00036 0.00005 -0.00036 -0.00045 -0.00137 -0.00086 0.00008 -0.00005 0.00015 0.00002 -0.00027 -0.00005 0.00016 -0.00034 -0.00013 0.00008 0.00030 0.00005 0.00001 0.00029 0.00004 -0.00000 3.36021 1.82349 1.85711 3.40495 1.85445 1.85084 3.41036 1.85559 1.85603 3.42785 3.34446 3.36684 1.82324 1.86924 3.47108 3.42581 3.29522 1.82408 3.42236 1.84930 3.35814 3.45744 1.85093 1.85545 3.45731 3.70293 3.39955 1.82336 1.85921 3.48995 1.86376 1.86301 3.33786 1.82417 1.84868 1.84913 1.84434 3.51195 1.84517 1.85028 3.23948 1.87345 1.82358 1.84584 1.85291 3.47221 1.85712 1.85457 2.06140 1.87026 1.85619 1.84307 1.76108 2.07671 1.66156 2.35997 1.41467 2.12445 2.03051 1.48083 1.86037 2.17395 1.75505 1.83115 1.71215 1.89086 1.84417 1.74199 1.73888 1.84366 1.76744 1.66776 2.61176 1.51415 1.34049 2.08209 1.95242 1.55527 1.85508 2.15818 1.84055 1.81028 1.72839 1.81366 1.95015 1.73763 1.83294 2.91349 1.80769 1.60773 1.74832 1.80567 1.90745 1.86435 1.71619 1.95046 2.12377 1.68953 2.07950 1.85825 1.81526 1.57271 1.62439 1.86553 1.68728 2.38213 1.85599 1.79419 1.82756 3.00062 3.12195 2.96327 2.96348 2.98028 3.16316 3.17575 2.98498 2.97056 3.02874 3.18791 3.00540 3.22203 2.99109 3.06118 3.04359 3.19753 2.88570 2.98026 3.13339 3.26898 3.17816 3.16469 3.12199 2.99745 2.84054 3.16375 3.20469 3.13986 3.14123 3.31643 2.89782 3.29965 3.06770 3.29711 3.21197 3.19730 3.04743 -0.28998 2.87138 1.39186 1.93918 -1.18265 -2.66216 -2.24777 0.09574 2.42280 -0.13443 2.20908 -1.74704 -2.94061 1.42979 1.57578 -0.33701 0.23647 -1.67632 -2.66946 -0.70525 1.25454 -0.98437 0.97985 2.93964 0.45178 2.41599 -1.90740 -1.51362 0.39120 2.31018 0.34827 2.25309 -2.11111 2.70768 -1.67068 0.24830 -1.01542 -2.93723 2.92088 0.99906 1.20571 -0.71611 -2.49304 -0.64573 1.29893 -3.13694 -0.98103 0.86628 0.69715 2.65815 2.88295 -1.43922 -1.32198 0.63903 -0.97450 1.47528 0.66940 -2.85589 -0.40611 -1.21200 -1.83195 0.38946 2.22502 2.67128 -1.39049 0.44506 0.97773 -0.81459 2.85099 1.05867 -0.49689 -2.24211 1.82491 1.27676 -0.46846 -2.68462 1.18566 -0.74403 -0.65022 -2.57992 2.94365 1.01395 0.60404 2.48011 -1.78040 -2.21837 -0.34230 1.68037 -0.88304 0.99303 3.01570 0.24040 -2.41445 -1.38511 -0.30484 -2.04522 -2.50691 2.03590 1.64840 -0.09198 0.10456 -1.68732 2.68714 1.97116 0.17928 -1.72944 0.18170 -1.83803 0.06149 1.62879 -1.74805 -0.18076 1.67135 -0.07766 -2.22120 -0.25313 -2.00214 2.13751 -2.04745 1.84883 -0.03440 2.42028 0.03337 -1.84986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.001605 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.455800e-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 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 8 9 10 10 12 12 13 14 14 14 14 15 17 17 17 20 20 22 23 23 26 26 26 29 29 29 32 32 35 35 35 38 38 19 40 42 6 10 12 32 5 8 39 42 32 7 9 31 23 20 11 16 13 21 17 15 16 25 30 38 18 19 27 21 22 38 24 25 27 28 37 30 31 33 33 34 36 37 41 39 41 1.7782 0.9649 0.9827 1.8019 0.9813 0.9794 1.8048 0.9819 0.9822 1.814 1.7697 1.7816 0.9648 0.9891 1.8367 1.8126 1.7438 0.9652 1.8109 0.9786 1.7773 1.8297 0.9795 0.9818 1.8295 1.9599 1.7989 0.9649 0.9838 1.8469 0.9862 0.9859 1.7663 0.9653 0.9783 0.9785 0.9759 1.8582 0.9764 0.9791 1.7144 0.9914 0.965 0.9767 0.9805 1.8376 0.9827 0.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 40 5 5 5 8 8 39 2 2 2 7 7 9 2 2 11 3 3 13 15 15 15 16 16 25 13 13 13 18 18 19 9 9 21 8 8 24 14 27 27 28 30 30 31 3 3 3 5 5 33 36 36 37 15 15 15 22 22 39 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 39 42 39 42 42 7 9 31 9 31 31 11 16 16 13 21 21 16 25 30 25 30 30 18 19 27 19 27 27 21 22 22 24 25 25 23 28 37 37 31 33 33 5 33 34 33 34 34 37 41 41 22 39 41 39 41 41 118.111 107.1703 106.3493 105.5964 100.9152 118.9792 95.2002 135.2268 81.051 121.7346 116.3116 84.833 106.5874 124.5862 100.5597 104.9273 98.1098 108.3336 105.6618 99.8163 99.6247 105.6344 101.2525 95.566 149.6541 86.7458 76.8071 119.321 111.8722 89.0989 106.2896 123.6298 105.4556 103.7192 99.0411 103.9189 111.7576 99.5719 105.0215 166.9204 103.5771 92.1169 100.1874 103.4563 109.2726 106.8136 98.3407 111.7123 121.6979 96.8088 119.1618 106.46 104.0065 90.1198 93.0627 106.8474 96.6649 136.5376 106.3364 102.7901 104.7147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 4 4 6 12 14 10 1 12 20 17 14 6 29 26 4 35 1 6 12 4 4 6 12 14 10 1 12 20 17 14 6 29 26 4 35 2 3 5 8 9 13 15 16 19 21 22 27 30 31 33 37 39 41 42 2 3 5 8 9 13 15 16 19 21 22 27 30 31 33 37 39 41 10 32 32 23 20 17 38 14 17 20 38 26 29 29 32 35 38 38 4 10 32 32 23 20 17 38 14 17 20 38 26 29 29 32 35 38 38 4 1 2 2 8 4 2 3 2 1 2 6 1 1 8 2 3 13 12 4 1 2 2 8 4 2 3 2 1 2 6 1 1 8 2 3 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8521 169.7936 169.7856 170.7598 181.2465 181.9491 171.0396 170.1838 173.5584 182.6813 172.2127 184.6003 171.3774 175.3921 174.3717 183.2021 165.3597 170.7653 179.5814 187.303 182.0986 181.32 178.9023 171.7365 162.7728 181.2367 183.5999 179.8934 179.9768 190.0153 166.038 189.0591 175.8019 188.9188 184.0383 183.2048 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 19 19 19 40 40 40 40 40 40 42 42 42 5 5 39 39 42 42 8 8 8 39 39 39 42 42 42 5 5 5 8 8 8 42 42 42 7 7 9 9 31 31 2 2 7 7 31 31 2 2 7 7 9 9 2 2 2 11 11 11 3 3 3 21 21 21 3 3 13 13 13 13 13 21 21 21 15 15 16 16 25 25 16 16 16 25 25 25 30 30 30 15 16 30 13 13 18 18 19 19 9 9 9 21 21 21 8 24 27 27 28 28 30 30 30 31 31 31 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 20 20 20 20 20 20 23 23 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 4 4 4 4 4 4 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 20 20 20 20 20 20 29 29 29 29 29 29 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 25 25 25 26 26 26 26 26 26 38 38 38 38 38 38 25 25 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 5 8 39 5 8 39 13 18 27 13 18 27 24 25 24 25 24 25 3 33 34 3 33 34 3 33 34 15 22 41 15 22 41 15 22 41 11 16 11 16 11 16 21 22 21 22 21 22 30 33 30 33 30 33 15 25 30 15 25 30 18 19 27 18 19 27 9 22 9 22 5 33 34 5 33 34 31 33 31 33 31 33 22 39 41 22 39 41 22 39 41 23 23 23 28 37 28 37 28 37 15 39 41 15 39 41 14 14 36 41 36 41 3 5 34 3 5 34 15 22 39 15 22 -16.6335 164.5153 79.7457 111.0927 -67.7585 -152.5281 -128.7667 5.5435 138.8508 -7.6789 126.6313 -100.0614 -168.4896 81.902 90.2679 -19.3405 13.5446 -96.0639 -152.9383 -40.4358 71.8502 -56.3848 56.1177 168.4037 25.9068 138.4093 -109.3047 -86.6977 22.393 132.3333 19.9781 129.0689 -120.9908 155.1734 -95.7359 14.2044 -58.2364 -168.3513 167.3413 57.2264 69.0645 -41.0504 -142.8357 -36.986 74.4395 -179.7108 -56.2188 49.6309 39.9562 152.294 165.2112 -82.451 -75.7013 36.6364 -55.8683 84.4893 38.3252 -163.678 -23.3204 -69.4845 -104.9869 22.3273 127.4913 153.0228 -79.663 25.501 56.0326 -46.6742 163.363 60.6563 -28.4917 -128.4852 104.5783 73.1241 -26.8694 -153.8059 67.9479 -42.6045 -37.2398 -147.7922 168.6571 58.1047 34.6141 142.0958 -101.9808 -127.1035 -19.6218 96.3017 -50.5899 56.8918 172.8153 13.703 -138.3935 -79.4461 -17.4665 -117.1996 -143.6488 116.6181 94.4511 -5.282 5.9827 -96.6614 153.9823 112.9364 10.2924 -99.0639 10.4892 -105.2622 3.5187 93.3257 -100.1649 -10.3579 95.7764 -4.4469 -127.2744 -14.4837 -114.7069 122.4655 -117.3273 105.9272 -1.9715 138.6552 1.9097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0463789642 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:-2.0086,.4972,-2.9212;2.3309,.7461,3.2261;.0623,-2.6246,-.5482;-2.3886,-.0684,-.287;-2.0559,-.9305,.0475;2.5337,-.7759,2.2847;3.2506,-1.3929,2.4604;-2.7544,.401,.4934;2.4752,-.6853,1.3001;2.0783,1.5515,3.7199;1.96,1.2456,4.6243;.7883,-2.6735,-1.1999;.4182,-2.2828,-2.0132;-.4433,1.6865,2.6025;-.2092,1.6829,1.6543;.4173,1.7134,3.073;-.1041,-1.3332,-3.4917;-.3076,-1.7778,-4.3202;-.8487,-.7101,-3.3276;2.1467,-.4653,-.3467;1.7114,-1.3007,-.6393;1.3962,.1655,-.2498;-3.1977,1.2604,1.9976;-3.4812,2.1305,1.6991;-2.3108,1.4118,2.3643;2.0512,.4225,-3.2024;1.3503,-.217,-3.4313;2.2768,.1817,-2.2907;-.1582,-1.1974,2.8418;-.401,-.2561,2.7772;.8081,-1.1874,2.6947;-1.2111,-2.306,.6835;-.8153,-1.9239,1.5125;-1.7714,-3.0346,.9691;.2098,2.4107,-2.5724;-.6069,1.9625,-2.839;.913,1.7849,-2.8477;.0646,1.277,-.0801;-.7636,.7661,-.1918;-2.8339,.4215,-3.4105;.1299,1.8171,-.8996;-2.2342,.3182,-1.984; 0.000000 7.528815 0.000000 4.434556 5.545549 0.000000 2.720920 5.939598 3.550896 0.000000 3.294559 5.670851 2.776955 0.982753 0.000000 7.025334 1.801013 4.189368 5.598471 5.108161 0.000000 7.758532 2.451018 4.553500 6.411204 5.847691 0.962110 0.000000 3.496451 5.783365 4.262936 0.981426 1.568302 5.705939 6.568715 0.000000 6.270773 2.403955 3.605444 5.153233 4.707461 0.990534 1.564763 5.401821 0.000000 7.868860 0.977927 6.302399 6.215482 6.061213 2.771954 3.410312 5.923599 3.319038 0.000000 8.558335 1.530368 6.733065 6.690126 6.466070 3.144669 3.648250 6.324844 3.878639 0.962006 0.000000 4.564963 5.801959 0.976826 4.208599 3.561400 4.334755 4.593609 4.987024 3.612320 6.612045 7.117136 0.000000 3.800307 6.346856 1.545858 3.970038 3.492347 5.021770 5.369165 4.852949 4.214411 7.094072 7.673518 0.975207 0.000000 5.863142 2.994894 5.363572 3.900417 3.997176 3.876415 4.811253 3.382654 3.979840 2.761352 3.171415 5.914798 6.148348 0.000000 5.057611 3.130521 4.845481 3.403737 3.580775 3.737138 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0.3913467 0.2536548 0.2284808 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= 485 485 485 485 485 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= 1.37D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 -5.41528226e-01 1.81590613e+00 2.55873114e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002746267 0.002497228 -0.000760391 0.000863769 -0.002815084 -0.002051513 -0.002224825 -0.000199293 0.002406101 0.000050666 0.000732089 -0.001338425 0.000332458 -0.001160911 0.000408018 -0.001449127 0.001085193 0.001775275 0.002161936 -0.001578210 0.000654644 -0.000548142 0.000115061 0.000461612 0.000238671 -0.000370212 -0.001282091 0.000091923 0.002659273 -0.000702810 -0.000140213 -0.000265445 0.003816157 0.001988696 -0.001827327 -0.000020038 -0.000637229 0.001279598 -0.003135905 -0.002983464 -0.000991974 0.001578250 0.000748965 0.000241236 -0.002720372 0.000729944 0.000421762 0.000412125 0.003001139 -0.000624696 0.001372858 -0.000488283 -0.001661278 -0.002457098 -0.001477240 0.001405449 -0.000002866 0.001212027 0.000796103 -0.001914957 0.000668881 -0.000403189 -0.000309534 -0.000581776 0.001191030 0.000202562 -0.001607093 -0.002258509 -0.000091337 -0.001850266 0.002919653 -0.000669192 0.004127742 0.000138514 0.001761965 0.001794395 0.002369759 -0.001692948 -0.002593117 -0.002550709 -0.000972615 0.001504165 -0.001061277 0.004267858 -0.000990662 -0.000889090 0.001460714 -0.001257843 0.003537338 0.000389505 0.002971547 0.000091402 0.000018735 0.000631207 -0.000428909 -0.001758180 -0.000070682 -0.000253051 0.000238011 -0.001567385 -0.002340878 0.000421214 0.000549749 0.002968762 -0.000185762 -0.003781272 -0.002163109 -0.000889848 0.001683288 -0.000785851 -0.000669964 0.000840427 0.001086706 0.001058146 -0.001968340 -0.000742011 -0.000549036 -0.002250411 -0.000005966 -0.001644819 0.000217551 0.000061423 0.000105594 -0.000688042 -0.000220600 0.003010356 0.004267858 0.001638776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74518423318 -1070.74518559985 -0.000001366667 -1070.74518559718 0.000000002670 -1070.74518561853 -0.000000021352 -1070.74518561886 -0.000000000331 -1070.74518561893 -0.000000000067 -1070.74518562 6 1.067088366264e+03 -5.118319801194e+03 1.686643461913e+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) PT35949.400S Tue Nov 5 03:07:12 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 -0.756781 0.411674 0.399703 -0.895077 0.437162 -0.797594 0.343187 0.447388 0.441288 -0.720540 0.307066 -0.784774 0.389732 -0.828149 0.358777 0.454464 -0.757712 0.347431 0.421413 -0.822883 0.407246 0.403219 -0.671798 0.300266 0.380570 -0.743724 0.383218 0.356017 -0.690899 0.339925 0.378766 -0.780885 0.418738 0.342819 -0.744303 0.351542 0.399828 -0.850527 0.429093 0.350791 0.433917 0.410404 -0.00000 -19.13245 -19.13008 -19.12865 -19.12865 -19.12659 -19.12401 -19.11946 -19.11939 -19.11873 -19.11567 -19.11453 -19.11445 -19.11335 -19.11181 -1.03077 -1.02552 -1.02128 -1.01928 -1.01571 -1.01482 -1.01099 -1.00689 -1.00448 -1.00265 -0.99778 -0.99412 -0.99204 -0.98607 -0.54771 -0.54468 -0.54203 -0.54075 -0.53842 -0.53227 -0.53144 -0.52821 -0.52784 -0.52411 -0.52309 -0.52175 -0.51874 -0.51411 -0.44096 -0.43849 -0.43288 -0.42630 -0.41365 -0.41051 -0.40269 -0.40075 -0.39794 -0.38977 -0.38565 -0.37896 -0.37572 -0.36685 -0.33304 -0.33021 -0.32759 -0.32724 -0.32687 -0.32501 -0.32300 -0.32095 -0.31892 -0.31762 -0.31651 -0.31624 -0.31366 -0.31101 0.00022 0.02514 0.03736 0.04411 0.05881 0.06290 0.06995 0.08162 0.09034 0.09643 0.10038 0.10972 0.11374 0.11847 0.12238 0.12624 0.12911 0.13333 0.14089 0.14984 0.15213 0.15843 0.15937 0.16369 0.16752 0.17016 0.17908 0.18406 0.18714 0.19044 0.19075 0.19709 0.19882 0.20683 0.20834 0.21376 0.21711 0.22067 0.22578 0.23284 0.23505 0.24078 0.24209 0.24636 0.25008 0.25603 0.26137 0.26211 0.26494 0.26618 0.26969 0.27168 0.27322 0.27794 0.28225 0.28454 0.28568 0.28912 0.29064 0.29588 0.29938 0.30536 0.30818 0.31152 0.31232 0.31840 0.34031 0.35247 0.36658 0.36715 0.40918 0.41787 0.42616 0.43815 0.44448 0.45272 0.45936 0.47470 0.48122 0.49562 0.50021 0.50447 0.51945 0.52475 0.53033 0.53730 0.53891 0.55173 0.55723 0.55873 0.56282 0.57216 0.57312 0.58862 0.59373 0.60140 0.60305 0.60744 0.61501 0.62148 0.62624 0.63053 0.64688 0.65660 0.66288 0.67058 0.68548 0.69173 0.70244 0.70907 0.72013 0.74453 0.93497 0.94526 0.94587 0.95608 0.97069 0.97398 0.97924 0.98767 0.99398 1.00864 1.01523 1.01987 1.02435 1.03056 1.03318 1.04040 1.04363 1.04625 1.06107 1.06156 1.06922 1.07355 1.08045 1.08520 1.08746 1.09097 1.09657 1.10261 1.10547 1.10998 1.11628 1.11827 1.12194 1.13278 1.13499 1.14534 1.15447 1.15969 1.17793 1.20136 1.20787 1.21369 1.23766 1.24252 1.25564 1.25889 1.27904 1.29032 1.29633 1.30159 1.30928 1.31946 1.32212 1.33334 1.34265 1.34603 1.35348 1.35921 1.36785 1.37740 1.38230 1.39210 1.40356 1.41065 1.41807 1.42678 1.43825 1.44378 1.45342 1.46461 1.46800 1.47660 1.47994 1.49014 1.49585 1.50804 1.52491 1.53221 1.53784 1.54134 1.56101 1.56304 1.57481 1.59205 1.59611 1.60193 1.60658 1.61765 1.63375 1.63525 1.65311 1.66616 1.67755 1.67927 1.69439 1.69691 1.70290 1.71785 1.73007 1.73600 1.75101 1.75763 1.77510 1.77874 1.79165 1.80110 1.81405 1.81839 1.83150 1.84071 1.85904 1.86985 2.02684 2.03502 2.04098 2.05151 2.05286 2.05639 2.18687 2.20005 2.23823 2.24031 2.27181 2.27841 2.28782 2.29360 2.30392 2.33023 2.34236 2.35070 2.36109 2.37281 2.37557 2.39937 2.41351 2.43031 2.43957 2.44800 2.47532 2.53417 2.55631 2.56209 2.57178 2.57907 2.58895 2.59723 2.67480 2.68129 2.68995 2.69636 2.71185 2.71497 2.72106 2.72966 2.73786 2.75186 2.76816 2.78302 2.78858 2.80894 2.81242 2.81711 2.82791 2.83597 2.86727 2.87519 2.89628 2.90508 3.07709 3.08051 3.08301 3.08965 3.09344 3.09863 3.10440 3.10828 3.11322 3.11684 3.12365 3.12825 3.13169 3.13484 3.13638 3.14159 3.15056 3.15589 3.16425 3.16953 3.17555 3.17657 3.18400 3.18854 3.19306 3.20383 3.20903 3.24675 3.29912 3.30265 3.30784 3.31771 3.31786 3.32650 3.33377 3.33896 3.34151 3.35105 3.37463 3.38282 3.38948 3.40950 3.68321 3.68470 3.70894 3.71404 3.71748 3.72854 3.73677 3.73805 3.75238 3.76313 3.78685 3.80905 3.81422 3.84573 3.89219 3.89791 3.90704 3.92301 3.92646 3.92985 3.93441 3.94183 3.94983 3.96178 3.96626 3.97498 3.99992 4.01876 5.00703 5.00980 5.01513 5.02767 5.02814 5.03361 5.04108 5.04568 5.05618 5.05925 5.06916 5.09764 5.15907 5.21243 5.36479 5.37716 5.39696 5.40174 5.41269 5.43258 5.45611 5.46464 5.47508 5.49261 5.50192 5.51161 5.53822 5.58020 5.64984 5.66337 5.66668 5.66962 5.67603 5.68220 5.70913 5.72998 5.73994 5.74277 5.75768 5.77586 5.77984 5.80732 49.87374 49.88704 49.89912 49.90662 49.91434 49.92457 49.92618 49.93064 49.94367 49.95018 49.95726 49.96893 49.97631 49.99808 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 -0.748625 0.410562 0.401582 -0.856898 0.420480 -0.784882 0.346997 0.434021 0.430919 -0.721629 0.308587 -0.790335 0.390601 -0.812282 0.363247 0.438274 -0.746502 0.354420 0.403219 -0.816863 0.400552 0.411623 -0.707682 0.315141 0.391907 -0.756824 0.377711 0.370998 -0.692421 0.338774 0.378076 -0.762256 0.399955 0.349614 -0.768786 0.379412 0.389502 -0.852033 0.427727 0.358251 0.425443 0.400423 -0.00000 -2.08832500e-01 2.13081635e+00 2.71323635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5308 5.4160 6.8964 8.7849 -79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431 14.9999 3.7698 -18.7697 -28.4238 -10.6229 -7.5431 -50.0666 55.9994 95.8941 28.9588 24.6831 76.4629 21.8379 35.6244 -1.8110 -22.6869 -2534.2175 -1554.6243 -1365.5030 -392.1257 -272.4524 -268.1231 -206.7760 -34.8267 97.9971 -810.9028 -996.7844 -552.4080 -130.7355 -4.1093 -8.1909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7451856 5.029E-9 1.929E-5 3.0030642,-9.4441006,6.4410365,-6.4212833,23.872689,4.7851415 C01[X(H28O14)] -2.7461131 -2.0859072 0.2312893 -0.000012300 0.000007150 -0.000017766 0.000018247 -0.000031688 -0.000006242 -0.000013169 0.000006472 -0.000004313 -0.000002258 -0.000010787 -0.000028851 0.000000050 0.000007908 0.000002301 -0.000011904 0.000015813 -0.000004652 -0.000004899 -0.000027944 0.000027088 0.000007326 0.000013808 -0.000003263 -0.000000879 0.000007811 -0.000036649 0.000004631 0.000027102 0.000008566 0.000006944 -0.000021335 0.000028794 0.000014114 -0.000006904 -0.000007569 -0.000006266 -0.000003997 -0.000027993 -0.000007225 -0.000000635 0.000010954 0.000010677 0.000013544 -0.000002142 -0.000009638 -0.000015121 0.000001410 0.000037276 0.000017605 -0.000011151 -0.000015236 -0.000016205 -0.000009801 -0.000016619 0.000010537 0.000010945 0.000012802 0.000008479 0.000036440 -0.000017075 -0.000029982 -0.000004409 -0.000003353 -0.000012935 0.000009294 -0.000013577 -0.000033558 0.000029593 -0.000009923 0.000021403 -0.000000686 0.000010315 0.000023199 -0.000018124 0.000011367 0.000028884 -0.000075573 -0.000002889 -0.000004150 -0.000000830 0.000023727 -0.000019467 0.000063012 -0.000003075 -0.000020506 -0.000014096 -0.000003925 0.000028777 0.000001348 -0.000000015 -0.000021448 0.000012199 0.000020836 -0.000000978 0.000024616 -0.000015923 -0.000000025 0.000007242 -0.000018699 -0.000014943 -0.000023818 0.000033266 0.000039146 0.000019118 -0.000037379 -0.000010079 0.000000736 0.000014901 0.000001678 0.000002277 0.000020343 -0.000037226 0.000015504 -0.000012411 -0.000015735 -0.000000381 -0.000007277 0.000016573 -0.000013471 -0.000004222 0.000044811 -0.000010400 0.000003312 0.000014948 0.000010744 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:-2.0012,.5321,-2.9088;2.3038,.6906,3.313;.012,-2.6116,-.5914;-2.3412,-.0685,-.2555;-2.0441,-.9567,.0396;2.5259,-.7988,2.3234;3.2436,-1.4202,2.4957;-2.7094,.3661,.5445;2.4815,-.6838,1.342;2.0591,1.5123,3.7903;1.9291,1.2383,4.7066;.7507,-2.6192,-1.2345;.3902,-2.2271,-2.0554;-.4102,1.7946,2.534;-.1536,1.8005,1.5887;.4327,1.7708,3.0368;-.0811,-1.3228,-3.5746;-.2996,-1.8201,-4.372;-.8339,-.7092,-3.4172;2.1347,-.4042,-.344;1.6908,-1.2362,-.6326;1.3934,.2382,-.2452;-3.0918,1.1245,2.1458;-3.579,1.9515,2.0428;-2.1913,1.3929,2.4179;2.1397,.3451,-3.1444;1.4404,-.2908,-3.3974;2.3068,.14,-2.205;-.2153,-1.1013,2.8143;-.4411,-.1571,2.7104;.7577,-1.1163,2.7055;-1.2456,-2.4116,.6876;-.8746,-1.9884,1.5037;-1.7877,-3.1521,.9859;.1731,2.3426,-2.7707;-.6275,1.81,-2.9425;.9126,1.729,-2.9654;.0474,1.3777,-.1482;-.7734,.8437,-.2314;-2.8349,.5967,-3.3904;.1143,1.8658,-.997;-2.2361,.3437,-1.9734; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF165 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:-2.0012,.5321,-2.9088;2.3038,.6906,3.313;.012,-2.6116,-.5914;-2.3412,-.0685,-.2555;-2.0441,-.9567,.0396;2.5259,-.7988,2.3234;3.2436,-1.4202,2.4957;-2.7094,.3661,.5445;2.4815,-.6838,1.342;2.0591,1.5123,3.7903;1.9291,1.2383,4.7066;.7507,-2.6192,-1.2345;.3902,-2.2271,-2.0554;-.4102,1.7946,2.534;-.1536,1.8005,1.5887;.4327,1.7708,3.0368;-.0811,-1.3228,-3.5746;-.2996,-1.8201,-4.372;-.8339,-.7092,-3.4172;2.1347,-.4042,-.344;1.6908,-1.2362,-.6326;1.3934,.2382,-.2452;-3.0918,1.1245,2.1458;-3.579,1.9515,2.0428;-2.1913,1.3929,2.4179;2.1397,.3451,-3.1444;1.4404,-.2908,-3.3974;2.3068,.14,-2.205;-.2153,-1.1013,2.8143;-.4411,-.1571,2.7104;.7577,-1.1163,2.7055;-1.2456,-2.4116,.6876;-.8746,-1.9884,1.5037;-1.7877,-3.1521,.9859;.1731,2.3426,-2.7707;-.6275,1.81,-2.9425;.9126,1.729,-2.9654;.0474,1.3777,-.1482;-.7734,.8438,-.2314;-2.8349,.5967,-3.3904;.1143,1.8658,-.997;-2.2361,.3437,-1.9734; Optimization 14H2O CONF165 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/CONF165/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 8 9 10 10 12 12 13 14 14 14 14 15 17 17 17 20 20 22 23 23 26 26 26 29 29 29 32 32 35 35 35 38 38 19 40 42 6 10 12 32 5 8 39 42 32 7 9 31 23 20 11 16 13 21 17 15 16 25 30 38 18 19 27 21 22 38 24 25 27 28 37 30 31 33 33 34 36 37 41 39 41 1.7782 0.9649 0.9827 1.8019 0.9813 0.9794 1.8048 0.9819 0.9822 1.814 1.7697 1.7816 0.9648 0.9891 1.8367 1.8126 1.7438 0.9652 1.8109 0.9786 1.7773 1.8297 0.9795 0.9818 1.8295 1.9599 1.7989 0.9649 0.9838 1.8469 0.9862 0.9859 1.7663 0.9653 0.9783 0.9785 0.9759 1.8582 0.9764 0.9791 1.7144 0.9914 0.965 0.9767 0.9805 1.8376 0.9827 0.9814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 19 19 40 5 5 5 8 8 39 2 2 2 7 7 9 2 2 11 3 3 13 15 15 15 16 16 25 13 13 13 18 18 19 9 9 21 8 8 24 14 27 27 28 30 30 31 3 3 3 5 5 33 36 36 37 15 15 15 22 22 39 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 39 42 39 42 42 7 9 31 9 31 31 11 16 16 13 21 21 16 25 30 25 30 30 18 19 27 19 27 27 21 22 22 24 25 25 23 28 37 37 31 33 33 5 33 34 33 34 34 37 41 41 22 39 41 39 41 41 118.111 107.1703 106.3493 105.5964 100.9152 118.9792 95.2002 135.2268 81.051 121.7346 116.3116 84.833 106.5874 124.5862 100.5597 104.9273 98.1098 108.3336 105.6618 99.8163 99.6247 105.6344 101.2525 95.566 149.6541 86.7458 76.8071 119.321 111.8722 89.0989 106.2896 123.6298 105.4556 103.7192 99.0411 103.9189 111.7576 99.5719 105.0215 166.9204 103.5771 92.1169 100.1874 103.4563 109.2726 106.8136 98.3407 111.7123 121.6979 96.8088 119.1618 106.46 104.0065 90.1198 93.0627 106.8474 96.6649 136.5376 106.3364 102.7901 104.7147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 12 4 4 6 12 14 10 1 12 20 17 14 6 29 26 4 35 1 6 12 4 4 6 12 14 10 1 12 20 17 14 6 29 26 4 35 1 2 3 5 8 9 13 15 16 19 21 22 27 30 31 33 37 39 41 42 2 3 5 8 9 13 15 16 19 21 22 27 30 31 33 37 39 41 42 10 32 32 23 20 17 38 14 17 20 38 26 29 29 32 35 38 38 4 10 32 32 23 20 17 38 14 17 20 38 26 29 29 32 35 38 38 4 4 1 2 2 8 4 2 3 2 1 2 6 1 1 8 2 3 13 12 4 1 2 2 8 4 2 3 2 1 2 6 1 1 8 2 3 13 12 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.9104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8521 169.7936 169.7856 170.7598 181.2465 181.9491 171.0396 170.1838 173.5584 182.6813 172.2127 184.6003 171.3774 175.3921 174.3717 183.2021 165.3597 170.7653 179.5814 187.303 182.0986 181.32 178.9023 171.7365 162.7728 181.2367 183.5999 179.8934 179.9768 190.0153 166.038 189.0591 175.8019 188.9188 184.0383 183.2048 174.6183 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 19 19 19 40 40 40 40 40 40 42 42 42 5 5 39 39 42 42 8 8 8 39 39 39 42 42 42 5 5 5 8 8 8 42 42 42 7 7 9 9 31 31 2 2 7 7 31 31 2 2 7 7 9 9 2 2 2 11 11 11 3 3 3 21 21 21 3 3 13 13 13 13 13 21 21 21 15 15 16 16 25 25 16 16 16 25 25 25 30 30 30 15 16 30 13 13 18 18 19 19 9 9 9 21 21 21 8 24 27 27 28 28 30 30 30 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 20 20 20 20 20 20 23 23 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 4 4 4 4 4 4 17 17 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 20 20 20 20 20 20 29 29 29 29 29 29 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 25 25 25 26 26 26 26 26 26 38 38 38 38 38 38 25 25 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 5 8 39 5 8 39 13 18 27 13 18 27 24 25 24 25 24 25 3 33 34 3 33 34 3 33 34 15 22 41 15 22 41 15 22 41 11 16 11 16 11 16 21 22 21 22 21 22 30 33 30 33 30 33 15 25 30 15 25 30 18 19 27 18 19 27 9 22 9 22 5 33 34 5 33 34 31 33 31 33 31 33 22 39 41 22 39 41 22 39 41 23 23 23 28 37 28 37 28 37 15 39 41 15 39 41 14 14 36 41 36 41 3 5 34 3 5 34 15 22 39 15 22 39 -16.6335 164.5153 79.7457 111.0927 -67.7585 -152.5281 -128.7667 5.5435 138.8508 -7.6789 126.6313 -100.0614 -168.4896 81.902 90.2679 -19.3405 13.5446 -96.0639 -152.9383 -40.4358 71.8502 -56.3848 56.1177 168.4037 25.9068 138.4093 -109.3047 -86.6977 22.393 132.3333 19.9781 129.0689 -120.9908 155.1734 -95.7359 14.2044 -58.2364 -168.3513 167.3413 57.2264 69.0645 -41.0504 -142.8357 -36.986 74.4395 -179.7108 -56.2188 49.6309 39.9562 152.294 165.2112 -82.451 -75.7013 36.6364 -55.8683 84.4893 38.3252 -163.678 -23.3204 -69.4845 -104.9869 22.3273 127.4913 153.0228 -79.663 25.501 56.0326 -46.6742 163.363 60.6563 -28.4917 -128.4852 104.5783 73.1241 -26.8694 -153.8059 67.9479 -42.6045 -37.2398 -147.7922 168.6571 58.1047 34.6141 142.0958 -101.9808 -127.1035 -19.6218 96.3017 -50.5899 56.8918 172.8153 13.703 -138.3935 -79.4461 -17.4665 -117.1996 -143.6488 116.6181 94.4511 -5.282 5.9827 -96.6614 153.9823 112.9364 10.2924 -99.0639 10.4892 -105.2622 3.5187 93.3257 -100.1649 -10.3579 95.7764 -4.4469 -127.2744 -14.4837 -114.7069 122.4655 -117.3273 105.9272 -1.9715 138.6552 1.9097 -105.989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00043 0.00058 0.00069 0.00078 0.00086 0.00115 0.00128 0.00147 0.00176 0.00182 0.00216 0.00230 0.00257 0.00291 0.00304 0.00315 0.00337 0.00347 0.00391 0.00434 0.00437 0.00459 0.00491 0.00516 0.00535 0.00561 0.00594 0.00616 0.00650 0.00689 0.00696 0.00704 0.00740 0.00759 0.00775 0.00793 0.00841 0.00875 0.00891 0.00915 0.00962 0.00969 0.00989 0.00998 0.01022 0.01063 0.01088 0.01146 0.01166 0.01181 0.01237 0.01252 0.01261 0.01300 0.01317 0.01355 0.01380 0.01388 0.01424 0.01487 0.01521 0.01536 0.01588 0.01651 0.01679 0.01689 0.01721 0.01791 0.01867 0.01919 0.01992 0.02110 0.02274 0.03303 0.03442 0.03668 0.03755 0.03946 0.04226 0.04415 0.04546 0.04685 0.04707 0.04874 0.05266 0.05295 0.05712 0.05938 0.06838 0.07974 0.12400 0.32634 0.35193 0.36238 0.36829 0.39828 0.40838 0.41062 0.42440 0.43013 0.43746 0.44290 0.44990 0.45097 0.45339 0.45677 0.45897 0.46080 0.46188 0.46400 0.46847 0.47554 0.48021 0.52626 0.52644 0.52710 0.52749 0.52784 0.52796 Angle between quadratic step and forces= 76.67 degrees. 1 2 3 0.00322582 0.00001305 0.00000000 0.00001159 0.00000426 0.00000426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.36029 1.82347 1.85708 3.40510 1.85436 1.85079 3.41058 1.85556 1.85602 3.42803 3.34429 3.36676 1.82322 1.86917 3.47089 3.42535 3.29537 1.82404 3.42216 1.84925 3.35852 3.45765 1.85092 1.85542 3.45719 3.70364 3.39946 1.82333 1.85914 3.49019 1.86366 1.86304 3.33774 1.82415 1.84866 1.84909 1.84424 3.51150 1.84512 1.85028 3.23969 1.87343 1.82357 1.84574 1.85289 3.47258 1.85710 1.85451 2.06143 1.87048 1.85615 1.84301 1.76130 2.07658 1.66156 2.36015 1.41461 2.12467 2.03002 1.48062 1.86030 2.17444 1.75510 1.83133 1.71234 1.89078 1.84415 1.74212 1.73878 1.84367 1.76719 1.66794 2.61196 1.51400 1.34054 2.08254 1.95254 1.55507 1.85510 2.15775 1.84055 1.81024 1.72859 1.81373 1.95054 1.73786 1.83297 2.91331 1.80776 1.60774 1.74860 1.80565 1.90717 1.86425 1.71637 1.94975 2.12403 1.68963 2.07977 1.85808 1.81526 1.57289 1.62425 1.86484 1.68712 2.38303 1.85592 1.79402 1.82762 3.00040 3.12156 2.96346 2.96332 2.98032 3.16335 3.17561 2.98520 2.97027 3.02917 3.18839 3.00568 3.22188 2.99110 3.06117 3.04336 3.19748 2.88607 2.98042 3.13429 3.26905 3.17822 3.16463 3.12243 2.99737 2.84092 3.16318 3.20442 3.13973 3.14119 3.31639 2.89791 3.29970 3.06832 3.29725 3.21207 3.19753 3.04766 -0.29031 2.87133 1.39182 1.93893 -1.18261 -2.66212 -2.24740 0.09675 2.42340 -0.13402 2.21013 -1.74640 -2.94070 1.42946 1.57547 -0.33756 0.23640 -1.67663 -2.66928 -0.70574 1.25402 -0.98410 0.97944 2.93920 0.45216 2.41570 -1.90773 -1.51316 0.39083 2.30965 0.34868 2.25268 -2.11169 2.70829 -1.67091 0.24791 -1.01642 -2.93828 2.92066 0.99879 1.20540 -0.71646 -2.49295 -0.64553 1.29921 -3.13654 -0.98120 0.86622 0.69737 2.65803 2.88348 -1.43904 -1.32124 0.63943 -0.97509 1.47462 0.66890 -2.85672 -0.40702 -1.21273 -1.83237 0.38969 2.22514 2.67075 -1.39038 0.44508 0.97795 -0.81462 2.85122 1.05865 -0.49727 -2.24249 1.82523 1.27626 -0.46896 -2.68442 1.18592 -0.74359 -0.64996 -2.57946 2.94362 1.01412 0.60413 2.48004 -1.77990 -2.21837 -0.34246 1.68078 -0.88296 0.99295 3.01620 0.23916 -2.41542 -1.38660 -0.30485 -2.04552 -2.50714 2.03537 1.64848 -0.09219 0.10442 -1.68706 2.68750 1.97111 0.17964 -1.72899 0.18307 -1.83717 0.06141 1.62884 -1.74821 -0.18078 1.67161 -0.07761 -2.22136 -0.25279 -2.00201 2.13743 -2.04775 1.84878 -0.03441 2.41999 0.03333 -1.84986 0.00001 0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00007 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 0.00002 0.00004 0.00121 -0.00006 -0.00003 0.00102 -0.00002 -0.00002 0.00047 -0.00008 0.00077 0.00003 0.00005 -0.00200 0.00134 0.00018 0.00004 0.00294 0.00011 0.00099 0.00005 0.00018 -0.00015 -0.00005 0.00417 -0.00107 0.00004 0.00001 0.00120 -0.00001 0.00003 -0.00056 0.00004 0.00005 -0.00008 0.00008 0.00150 -0.00010 0.00019 0.00038 -0.00004 0.00001 0.00010 -0.00003 -0.00019 0.00003 0.00007 0.00131 -0.00150 0.00012 0.00007 -0.00212 0.00287 -0.00013 -0.00287 0.00078 0.00182 0.00449 0.00016 0.00029 -0.00881 0.00127 -0.00012 0.00018 0.00184 0.00012 -0.00155 0.00019 -0.00013 0.00013 -0.00357 -0.00227 -0.00128 -0.00193 -0.00704 -0.00002 0.00003 -0.00009 0.00670 0.00105 0.00253 -0.00271 -0.00029 -0.00060 -0.00024 0.00004 0.00126 0.00006 0.00013 0.00081 -0.00001 0.00161 -0.00082 -0.00159 0.00396 -0.00059 -0.00114 -0.00082 0.00031 0.00009 0.00045 -0.00047 0.00542 0.00085 -0.00747 0.00069 0.00161 -0.00013 -0.00033 0.00111 -0.00073 0.00085 -0.00155 0.00130 -0.00048 0.00003 0.00031 -0.00200 -0.00103 -0.00112 0.00027 0.00075 -0.00009 0.00028 0.00063 -0.00098 -0.00053 -0.00084 -0.00070 0.00014 -0.00011 -0.00220 0.00103 0.00033 0.00227 0.00073 -0.00049 0.00026 0.00068 -0.00131 -0.00167 -0.00100 -0.00045 -0.00062 -0.00059 0.00039 0.00141 0.00053 -0.00099 0.00184 0.00096 -0.00056 -0.00015 -0.00951 -0.00052 -0.00017 -0.00953 -0.00054 0.00320 0.00329 0.00534 0.00543 0.00321 0.00329 -0.00173 0.00189 0.00114 -0.00256 0.00106 0.00031 -0.00316 0.00045 -0.00029 -0.00429 0.00207 0.00406 -0.00447 0.00188 0.00387 -0.00739 -0.00103 0.00096 0.01331 0.01144 0.00372 0.00185 0.00268 0.00081 -0.00024 -0.00098 -0.00872 -0.00946 0.00047 -0.00027 0.00012 0.00205 -0.00073 0.00120 -0.00436 -0.00243 0.00412 -0.00343 0.00055 0.00363 -0.00392 0.00006 0.00400 -0.00291 -0.00164 0.00523 -0.00167 -0.00040 -0.00416 -0.00146 -0.00447 -0.00176 0.00453 0.00538 0.00141 0.00447 0.00532 0.00136 -0.00113 -0.00022 -0.00135 -0.00044 -0.00057 0.00034 -0.00358 -0.00192 -0.00561 0.00136 0.00302 -0.00067 -0.00089 0.00076 -0.00293 0.00511 0.01342 0.00923 0.00151 0.00075 0.00747 0.00671 0.00151 0.00075 0.00135 -0.00172 -0.00256 0.00298 -0.00009 -0.00093 -0.00904 -0.00831 -0.00045 -0.00006 -0.00058 -0.00020 -0.00195 -0.00017 0.00107 -0.00209 -0.00031 0.00092 0.00458 0.00100 0.00011 0.00445 0.00087 -0.00003 0.00090 0.00002 0.00003 0.00121 -0.00006 -0.00003 0.00102 -0.00002 -0.00003 0.00048 -0.00008 0.00077 0.00003 0.00005 -0.00200 0.00133 0.00018 0.00004 0.00294 0.00011 0.00099 0.00005 0.00019 -0.00015 -0.00006 0.00417 -0.00107 0.00004 0.00000 0.00120 -0.00001 0.00003 -0.00056 0.00004 0.00005 -0.00008 0.00008 0.00150 -0.00010 0.00019 0.00038 -0.00004 0.00001 0.00010 -0.00003 -0.00019 0.00003 0.00008 0.00131 -0.00150 0.00012 0.00007 -0.00212 0.00287 -0.00013 -0.00287 0.00078 0.00180 0.00448 0.00016 0.00027 -0.00881 0.00127 -0.00012 0.00019 0.00183 0.00012 -0.00155 0.00019 -0.00014 0.00013 -0.00357 -0.00228 -0.00128 -0.00193 -0.00703 -0.00002 0.00003 -0.00012 0.00670 0.00104 0.00253 -0.00271 -0.00029 -0.00060 -0.00025 0.00005 0.00126 0.00006 0.00013 0.00081 -0.00001 0.00161 -0.00082 -0.00158 0.00395 -0.00059 -0.00114 -0.00082 0.00031 0.00009 0.00045 -0.00047 0.00543 0.00084 -0.00747 0.00068 0.00162 -0.00014 -0.00033 0.00111 -0.00074 0.00085 -0.00155 0.00130 -0.00048 0.00004 0.00031 -0.00200 -0.00103 -0.00111 0.00027 0.00075 -0.00009 0.00028 0.00063 -0.00098 -0.00053 -0.00084 -0.00070 0.00014 -0.00012 -0.00220 0.00103 0.00034 0.00227 0.00073 -0.00049 0.00027 0.00069 -0.00131 -0.00167 -0.00101 -0.00046 -0.00062 -0.00059 0.00039 0.00141 0.00053 -0.00099 0.00184 0.00096 -0.00056 -0.00015 -0.00951 -0.00052 -0.00017 -0.00953 -0.00054 0.00320 0.00329 0.00534 0.00542 0.00321 0.00329 -0.00173 0.00189 0.00114 -0.00256 0.00106 0.00031 -0.00316 0.00045 -0.00030 -0.00429 0.00207 0.00406 -0.00448 0.00189 0.00387 -0.00739 -0.00103 0.00096 0.01331 0.01145 0.00372 0.00185 0.00268 0.00081 -0.00023 -0.00097 -0.00872 -0.00946 0.00047 -0.00027 0.00012 0.00205 -0.00073 0.00120 -0.00435 -0.00242 0.00412 -0.00342 0.00055 0.00362 -0.00392 0.00006 0.00399 -0.00291 -0.00165 0.00523 -0.00167 -0.00041 -0.00417 -0.00146 -0.00447 -0.00176 0.00453 0.00538 0.00141 0.00447 0.00533 0.00136 -0.00113 -0.00022 -0.00135 -0.00044 -0.00057 0.00034 -0.00358 -0.00192 -0.00561 0.00136 0.00302 -0.00066 -0.00090 0.00076 -0.00292 0.00511 0.01342 0.00923 0.00151 0.00076 0.00748 0.00672 0.00150 0.00075 0.00135 -0.00172 -0.00255 0.00297 -0.00009 -0.00092 -0.00904 -0.00831 -0.00045 -0.00006 -0.00058 -0.00020 -0.00195 -0.00017 0.00107 -0.00209 -0.00031 0.00093 0.00458 0.00100 0.00011 0.00444 0.00086 -0.00003 3.36119 1.82349 1.85712 3.40631 1.85430 1.85077 3.41161 1.85554 1.85599 3.42851 3.34420 3.36754 1.82325 1.86923 3.46889 3.42668 3.29556 1.82408 3.42510 1.84937 3.35951 3.45770 1.85110 1.85527 3.45714 3.70781 3.39839 1.82338 1.85915 3.49138 1.86365 1.86307 3.33718 1.82419 1.84871 1.84901 1.84432 3.51300 1.84502 1.85047 3.24007 1.87338 1.82358 1.84584 1.85286 3.47239 1.85713 1.85458 2.06274 1.86897 1.85626 1.84308 1.75918 2.07945 1.66143 2.35728 1.41539 2.12647 2.03450 1.48077 1.86057 2.16563 1.75637 1.83121 1.71252 1.89261 1.84427 1.74057 1.73897 1.84353 1.76731 1.66437 2.60968 1.51272 1.33860 2.07551 1.95252 1.55510 1.85499 2.16445 1.84158 1.81277 1.72589 1.81344 1.94993 1.73761 1.83302 2.91457 1.80782 1.60787 1.74941 1.80565 1.90877 1.86343 1.71479 1.95370 2.12344 1.68849 2.07895 1.85838 1.81535 1.57334 1.62378 1.87027 1.68796 2.37556 1.85660 1.79564 1.82748 3.00008 3.12266 2.96272 2.96417 2.97877 3.16464 3.17513 2.98524 2.97058 3.02716 3.18736 3.00457 3.22215 2.99185 3.06108 3.04364 3.19811 2.88509 2.97989 3.13345 3.26836 3.17836 3.16451 3.12023 2.99840 2.84126 3.16544 3.20515 3.13925 3.14145 3.31708 2.89660 3.29804 3.06732 3.29679 3.21145 3.19694 3.04805 -0.28890 2.87186 1.39084 1.94077 -1.18165 -2.66268 -2.24755 0.08724 2.42288 -0.13419 2.20060 -1.74694 -2.93750 1.43275 1.58081 -0.33213 0.23961 -1.67334 -2.67100 -0.70385 1.25516 -0.98666 0.98049 2.93951 0.44900 2.41615 -1.90802 -1.51745 0.39290 2.31371 0.34421 2.25456 -2.10781 2.70090 -1.67193 0.24888 -1.00310 -2.92683 2.92437 1.00064 1.20808 -0.71565 -2.49318 -0.64650 1.29049 3.13718 -0.98073 0.86595 0.69749 2.66008 2.88275 -1.43784 -1.32559 0.63700 -0.97097 1.47119 0.66945 -2.85310 -0.41094 -1.21268 -1.82838 0.38678 2.22350 2.67598 -1.39205 0.44467 0.97379 -0.81608 2.84676 1.05689 -0.49275 -2.23711 1.82665 1.28073 -0.46363 -2.68306 1.18478 -0.74381 -0.65131 -2.57990 2.94305 1.01446 0.60055 2.47811 -1.78551 -2.21701 -0.33944 1.68012 -0.88386 0.99371 3.01327 0.24428 -2.40200 -1.37736 -0.30334 -2.04476 -2.49967 2.04209 1.64999 -0.09144 0.10576 -1.68878 2.68495 1.97409 0.17954 -1.72991 0.17403 -1.84548 0.06097 1.62878 -1.74879 -0.18098 1.66966 -0.07778 -2.22029 -0.25488 -2.00232 2.13835 -2.04317 1.84978 -0.03430 2.42443 0.03419 -1.84988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.013942 0.003229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054717e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.8753550001 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) -0.0460723977 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.567633 0.000000 4.393938 5.603603 0.000000 2.741592 5.906441 3.481009 0.000000 3.303270 5.686125 2.713731 0.981921 0.000000 7.045753 1.801902 4.254619 5.556326 5.111293 0.000000 7.779998 2.450825 4.625188 6.370691 5.848619 0.964808 0.000000 3.529152 5.735998 4.190845 0.982162 1.564414 5.650675 6.514300 0.000000 6.296243 2.409407 3.681388 5.117490 4.717125 0.989124 1.566555 5.355725 0.000000 7.894609 0.981286 6.355773 6.183039 6.082702 2.776843 3.417385 5.881103 3.315913 0.000000 8.598923 1.543562 6.823910 6.675801 6.510393 3.191503 3.699138 6.292842 3.914108 0.965240 0.000000 4.506332 5.834908 0.979398 4.125960 3.492513 4.373092 4.643973 4.903977 3.657846 6.635469 7.180934 0.000000 3.749726 6.402690 1.560229 3.919101 3.453795 5.076960 5.431908 4.805428 4.277597 7.137266 7.752592 0.978583 0.000000 5.809411 3.031729 5.418522 3.870550 4.057180 3.923111 4.866871 3.359283 3.990619 2.784859 3.240733 5.918633 6.154441 0.000000 5.024992 3.200571 4.924093 3.417599 3.684493 3.804718 4.768254 3.111268 3.629909 3.134620 3.791442 5.321821 5.458670 0.979462 0.000000 6.542894 2.178016 5.704893 4.681594 4.749399 3.390121 4.286692 4.249451 3.618644 1.810928 2.304517 6.133255 6.474241 0.981847 1.562598 0.000000 2.751473 7.561743 3.251060 4.206786 4.129110 6.469743 6.921814 5.169866 5.581050 8.176753 8.898241 2.801557 1.829708 6.865909 6.034890 7.317442 0.000000 3.251105 8.493528 3.875127 4.917477 4.821937 7.338589 7.738151 5.895718 6.455641 9.126395 9.835779 3.403738 2.451094 7.795573 6.975720 8.265697 0.964866 0.000000 1.778189 7.556434 3.510014 3.560704 3.670891 6.652140 7.217597 4.513255 5.800206 8.077873 8.799068 3.305039 2.378431 6.470311 5.640984 7.029169 0.983817 1.559288 0.000000 4.955898 3.821082 3.072348 4.489302 4.232520 2.724654 3.213348 4.984811 1.743837 4.557512 5.314967 2.759449 3.048788 4.426509 3.719214 4.365456 4.023716 4.914796 4.283696 0.000000 4.683938 4.433473 2.170567 4.214508 3.805089 3.102663 3.497284 4.828519 2.197570 5.220303 5.889567 1.777250 2.167442 4.860745 4.190174 4.908060 3.435499 4.276185 3.795515 0.986207 0.000000 4.324869 3.700596 3.185749 3.747134 3.650299 2.992627 3.699463 4.180085 2.133835 4.283909 5.080174 3.091300 3.218797 3.660517 2.863128 3.747491 3.961723 4.912520 3.989930 0.985880 1.553167 0.000000 5.204801 5.537396 5.575363 2.784502 3.140927 5.940499 6.836312 1.812617 5.914202 5.420917 5.637407 6.340859 6.403777 2.791151 3.065974 3.692411 6.912073 7.677885 6.277603 5.987702 6.013778 5.159428 0.000000 5.387304 6.148946 6.376212 3.300798 3.850510 6.701662 7.623671 2.348306 6.645666 5.918947 6.159809 7.097722 7.071827 3.210405 3.458602 4.136950 7.383179 8.132041 6.665360 6.625117 6.714856 5.735409 0.965296 0.000000 5.399173 4.636795 5.472327 3.050504 3.346428 5.202352 6.120241 2.198253 5.225418 4.468032 4.715919 6.171861 6.307072 1.829467 2.237323 2.722366 6.909239 7.746292 6.349005 5.437987 5.593555 4.612528 0.978270 1.542177 0.000000 4.151831 6.468660 4.448193 5.347384 5.416258 5.599459 6.012049 6.092818 4.615479 7.032631 7.904433 3.789957 3.295822 6.391137 5.457085 6.569138 2.810463 3.484989 3.166686 2.898877 3.001875 2.995553 7.480796 7.886111 7.126985 0.000000 3.572175 6.836480 3.911468 4.921430 4.939352 5.844967 6.265391 5.761157 4.868252 7.436141 8.261463 3.251913 2.579281 6.553961 5.636990 6.831144 1.846928 2.513162 2.312464 3.133375 2.932696 3.196559 7.298688 7.734181 7.059818 0.978494 0.000000 4.382764 5.545348 3.929518 5.044578 5.017077 4.629842 5.040615 5.724845 3.645548 6.155266 7.008487 3.313109 3.049433 5.707674 4.816973 5.800701 3.117357 3.915553 3.471989 1.946545 2.178562 2.164392 7.003149 7.481177 6.570662 0.975932 1.535658 0.000000 6.213871 3.131331 3.732460 3.874284 3.326316 2.801198 3.488118 3.677766 3.100757 3.599515 3.695035 4.430541 5.034718 2.915974 3.150618 2.952675 6.394157 7.222669 6.274435 3.997905 3.941072 3.707139 3.698073 4.607522 3.206721 6.568391 6.479433 5.752844 0.000000 5.872373 2.935257 4.139008 3.523490 3.215900 3.060139 3.901032 3.179641 3.269735 3.194354 3.398517 4.800420 5.262020 1.959880 2.274390 2.141654 6.402289 7.276395 6.164954 4.003093 4.109058 3.501008 2.997964 3.839039 2.356146 6.417979 6.392358 5.639137 0.976397 0.000000 6.469095 2.454437 3.696098 4.412273 3.870658 1.836715 2.513205 4.346008 2.240036 3.127313 3.304700 4.216880 4.902571 3.141095 3.253472 2.924092 6.339208 7.190540 6.339260 3.420895 3.468067 3.308379 4.489193 5.353187 3.882665 6.185963 6.196142 5.300065 0.979125 1.535244 0.000000 4.708558 5.395699 1.804803 2.753101 1.781615 4.415981 4.940085 3.143031 4.159851 5.995337 6.289093 2.778921 3.199054 4.668876 4.443602 5.082049 4.550573 5.181142 4.462867 4.064432 3.427250 3.854234 4.247227 5.130073 4.285131 5.808848 5.329024 5.243750 2.702048 3.133915 3.124492 0.000000 5.205089 4.533411 2.358809 2.988592 2.139106 3.694615 4.273868 3.135312 3.604332 5.107768 5.341396 3.246102 3.784751 3.948108 3.857753 4.265003 5.182867 5.906208 5.084673 3.870295 3.422023 3.627648 3.875370 4.809035 3.741987 6.011272 5.679901 5.329705 1.714368 2.235485 2.206543 0.991375 0.000000 5.365395 6.076281 2.453315 3.369796 2.404341 5.092538 5.531054 3.663568 4.944193 6.664738 6.850837 3.414247 3.853341 5.363132 5.249878 5.776736 5.201594 5.717981 5.124915 4.970318 4.288248 4.809188 4.619032 5.511096 4.782308 6.686767 6.149760 6.146885 3.165609 3.709053 3.685126 0.964991 1.567217 0.000000 2.832747 6.654299 5.414705 4.296601 4.868092 6.430676 7.163858 4.817251 5.603709 6.876921 7.759691 5.226147 4.630403 5.364670 4.405106 5.841366 3.761067 4.485085 3.277973 4.157116 4.436542 3.506496 6.026190 6.115597 5.780398 2.827964 2.988931 3.118384 6.572926 6.055365 6.503355 6.047632 6.174550 6.938814 0.000000 1.876541 6.998265 5.048480 3.699366 4.307434 6.669252 7.415698 4.310297 5.851587 7.255038 8.085248 4.943103 4.256846 5.480754 4.555908 6.072689 3.242282 3.915260 2.571827 4.391395 4.470964 3.718805 5.695043 5.795219 5.599349 3.137524 2.982694 3.455860 6.464231 5.988230 6.510067 5.601873 5.852979 6.434288 0.976722 0.000000 3.150580 6.513951 5.028658 4.600165 4.998457 6.079772 6.721153 5.224590 5.180370 6.855667 7.754598 4.682806 4.092837 5.656614 4.677834 6.021540 3.266743 4.005505 3.032953 3.593839 3.852287 3.138931 6.521153 6.730996 6.223088 1.858207 2.131832 2.246524 6.533591 6.132224 6.346516 5.928401 6.081583 6.835822 0.980505 1.542386 0.000000 3.540197 4.188455 4.014003 2.794360 3.139878 4.121781 5.003400 3.017181 3.520689 4.424535 5.208608 4.201172 4.092641 2.752679 1.798915 3.232256 4.364547 5.309162 3.977210 2.751445 3.125384 1.766257 3.896317 4.275553 3.405391 3.797508 3.909158 3.296557 3.871850 3.281125 3.855908 4.090093 3.861265 5.017219 2.797151 2.906916 2.967924 0.000000 2.962015 4.696255 3.561724 1.814038 2.220243 4.484450 5.357089 2.139707 3.924683 4.964219 5.642957 3.914201 3.756502 2.946698 2.147608 3.604892 4.043547 4.946293 3.544705 3.166570 3.249528 2.249864 3.332389 3.777592 3.054575 4.149755 4.026375 3.725362 3.656635 3.125060 3.848495 3.415314 3.322890 4.298469 3.096837 2.881845 3.331858 0.982733 0.000000 0.964939 8.446921 5.121782 3.242510 3.847529 7.958238 8.698394 3.943727 7.231830 8.737959 9.416469 5.276936 4.489665 6.512501 5.781917 7.305191 3.361752 3.637636 2.389562 5.914333 5.607761 5.281957 5.567309 5.648878 5.897875 4.987020 4.366404 5.296346 6.945831 6.596868 7.280170 5.310910 5.871818 5.856768 3.532727 2.558447 3.937840 4.407916 3.780285 0.000000 3.147932 4.974971 4.496861 3.212595 3.701257 4.892902 5.726112 3.549493 4.192180 5.179237 6.018138 4.536104 4.236514 3.570393 2.600365 4.047469 4.104771 5.014801 3.658832 3.108237 3.498637 2.202314 4.550371 4.784153 4.147356 3.320547 3.488742 3.040504 4.841304 4.259683 4.797357 4.794012 4.699546 5.720830 1.837609 2.082858 2.128552 0.981362 1.555239 4.004654 0.000000 0.982726 6.976788 3.962027 1.769721 2.404145 6.514890 7.287669 2.562106 5.856832 7.282382 7.922813 4.271446 3.676013 5.074898 4.375741 5.853278 3.159888 3.766417 2.271445 4.724150 4.440028 4.021226 4.278977 4.529702 4.515065 4.529723 3.993303 4.553349 5.393840 5.040857 5.743295 3.956429 4.402553 4.602023 3.230317 2.382583 3.580101 3.100714 2.328922 1.559077 2.965505 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:-3.0019,1.9057,-.3429;3.5533,-1.8423,-.8435;-.8349,-.7039,2.4501;-.4583,2.2364,.6252;-.226,1.7401,1.44;2.447,-2.4954,.42;2.6195,-3.3366,.86;.3454,2.7499,.3906;1.4812,-2.4808,.2072;4.0851,-1.3682,-1.5183;4.956,-1.2589,-1.1168;-1.4098,-1.4565,2.2003;-2.2169,-1.0567,1.8176;2.6542,1.013,-1.3233;1.7396,.7113,-1.5016;3.2231,.223,-1.4511;-3.6763,-.4602,.8891;-4.5339,-.4234,1.3297;-3.5257,.4322,.5034;-.1934,-2.1739,-.1704;-.5982,-1.975,.7066;-.0971,-1.2886,-.5934;1.9737,3.4068,-.0595;1.9097,4.0821,-.7463;2.347,2.6223,-.5093;-2.8972,-2.152,-1.2155;-3.2698,-1.6545,-.4598;-1.9712,-2.3104,-.9513;2.6687,.1015,1.4465;2.6376,.5545,.5821;2.643,-.8476,1.2074;.3444,.636,2.7166;1.2266,.4341,2.3118;.5219,.9875,3.5976;-2.5026,.2781,-2.607;-2.7933,.9045,-1.9163;-2.6914,-.6038,-2.2223;-.0064,.3071,-1.3451;-.2111,.9579,-.6378;-3.5449,2.6984,-.2541;-.795,.3173,-1.9291;-2.1127,2.1392,.0044; 0.3913467 0.2536548 0.2284808 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= 1.37D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74518561896 -1070.74518562 1 1.067088356094e+03 -5.118319766085e+03 1.686643436974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.21D+01 1.47D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.08D+00 1.44D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.27D-02 1.12D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.58D-05 5.26D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.96D-08 2.47D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.23D-10 7.38D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 1.02D-13 2.84D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.09D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.791 -1.011 156.827 -0.629 -0.639 153.041 149.523 -1.426 145.912 -0.382 -0.830 141.821 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15377.300S Tue Nov 5 03:39:38 2024 -19.13245 -19.13008 -19.12865 -19.12865 -19.12659 -19.12401 -19.11946 -19.11939 -19.11873 -19.11567 -19.11453 -19.11445 -19.11335 -19.11182 -1.03077 -1.02552 -1.02128 -1.01928 -1.01571 -1.01482 -1.01099 -1.00689 -1.00448 -1.00265 -0.99778 -0.99412 -0.99204 -0.98607 -0.54771 -0.54468 -0.54203 -0.54075 -0.53842 -0.53227 -0.53144 -0.52821 -0.52784 -0.52411 -0.52309 -0.52175 -0.51874 -0.51411 -0.44095 -0.43849 -0.43288 -0.42630 -0.41365 -0.41051 -0.40269 -0.40075 -0.39794 -0.38977 -0.38565 -0.37896 -0.37572 -0.36685 -0.33304 -0.33021 -0.32759 -0.32724 -0.32687 -0.32500 -0.32300 -0.32095 -0.31892 -0.31762 -0.31651 -0.31624 -0.31366 -0.31101 0.00022 0.02514 0.03736 0.04411 0.05881 0.06290 0.06995 0.08162 0.09034 0.09643 0.10038 0.10972 0.11374 0.11847 0.12238 0.12624 0.12911 0.13333 0.14089 0.14984 0.15213 0.15843 0.15937 0.16369 0.16752 0.17016 0.17908 0.18406 0.18714 0.19044 0.19075 0.19709 0.19882 0.20683 0.20834 0.21376 0.21711 0.22067 0.22578 0.23284 0.23505 0.24078 0.24209 0.24636 0.25008 0.25603 0.26137 0.26211 0.26494 0.26618 0.26969 0.27168 0.27322 0.27794 0.28225 0.28454 0.28568 0.28912 0.29064 0.29588 0.29938 0.30536 0.30818 0.31152 0.31232 0.31840 0.34031 0.35247 0.36658 0.36715 0.40918 0.41787 0.42616 0.43815 0.44448 0.45272 0.45936 0.47470 0.48122 0.49562 0.50021 0.50447 0.51945 0.52475 0.53033 0.53730 0.53891 0.55173 0.55723 0.55873 0.56282 0.57216 0.57312 0.58862 0.59373 0.60140 0.60305 0.60744 0.61501 0.62148 0.62624 0.63053 0.64688 0.65660 0.66288 0.67058 0.68548 0.69173 0.70244 0.70907 0.72013 0.74453 0.93497 0.94526 0.94587 0.95608 0.97069 0.97398 0.97924 0.98767 0.99398 1.00864 1.01523 1.01987 1.02435 1.03056 1.03318 1.04040 1.04363 1.04625 1.06107 1.06157 1.06922 1.07355 1.08045 1.08520 1.08746 1.09097 1.09657 1.10261 1.10547 1.10998 1.11628 1.11827 1.12194 1.13278 1.13499 1.14534 1.15447 1.15969 1.17793 1.20136 1.20787 1.21369 1.23766 1.24252 1.25564 1.25889 1.27904 1.29032 1.29633 1.30159 1.30928 1.31946 1.32212 1.33334 1.34265 1.34603 1.35348 1.35921 1.36785 1.37740 1.38230 1.39210 1.40356 1.41065 1.41807 1.42678 1.43825 1.44378 1.45342 1.46461 1.46800 1.47660 1.47994 1.49014 1.49585 1.50804 1.52491 1.53221 1.53784 1.54134 1.56101 1.56304 1.57481 1.59205 1.59611 1.60193 1.60658 1.61765 1.63375 1.63525 1.65311 1.66616 1.67755 1.67927 1.69439 1.69691 1.70290 1.71785 1.73007 1.73600 1.75101 1.75763 1.77510 1.77874 1.79165 1.80110 1.81405 1.81839 1.83150 1.84071 1.85904 1.86985 2.02684 2.03502 2.04098 2.05151 2.05286 2.05639 2.18687 2.20005 2.23823 2.24031 2.27181 2.27841 2.28782 2.29360 2.30392 2.33023 2.34236 2.35070 2.36109 2.37281 2.37557 2.39937 2.41351 2.43031 2.43957 2.44800 2.47532 2.53417 2.55631 2.56209 2.57178 2.57907 2.58895 2.59723 2.67480 2.68129 2.68995 2.69636 2.71185 2.71497 2.72106 2.72966 2.73786 2.75186 2.76816 2.78302 2.78858 2.80894 2.81242 2.81711 2.82791 2.83597 2.86727 2.87519 2.89628 2.90508 3.07709 3.08051 3.08301 3.08965 3.09344 3.09863 3.10440 3.10828 3.11322 3.11684 3.12365 3.12825 3.13169 3.13484 3.13638 3.14159 3.15056 3.15589 3.16425 3.16953 3.17555 3.17657 3.18400 3.18854 3.19306 3.20383 3.20903 3.24675 3.29912 3.30265 3.30784 3.31771 3.31786 3.32650 3.33377 3.33896 3.34151 3.35105 3.37463 3.38282 3.38948 3.40950 3.68321 3.68470 3.70894 3.71404 3.71748 3.72854 3.73677 3.73805 3.75238 3.76313 3.78685 3.80905 3.81422 3.84573 3.89219 3.89791 3.90704 3.92301 3.92646 3.92985 3.93441 3.94183 3.94983 3.96178 3.96626 3.97498 3.99992 4.01876 5.00703 5.00980 5.01513 5.02767 5.02814 5.03361 5.04108 5.04568 5.05618 5.05925 5.06916 5.09764 5.15907 5.21243 5.36479 5.37716 5.39696 5.40174 5.41269 5.43258 5.45611 5.46464 5.47508 5.49261 5.50192 5.51161 5.53822 5.58020 5.64984 5.66337 5.66668 5.66962 5.67603 5.68220 5.70913 5.72998 5.73994 5.74277 5.75768 5.77586 5.77984 5.80732 49.87374 49.88704 49.89912 49.90662 49.91434 49.92457 49.92618 49.93064 49.94367 49.95018 49.95726 49.96893 49.97631 49.99808 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 -0.748624 0.410561 0.401582 -0.856898 0.420480 -0.784882 0.346997 0.434021 0.430919 -0.721629 0.308587 -0.790335 0.390601 -0.812282 0.363247 0.438274 -0.746502 0.354420 0.403219 -0.816863 0.400552 0.411623 -0.707682 0.315141 0.391907 -0.756824 0.377711 0.370998 -0.692421 0.338774 0.378076 -0.762256 0.399955 0.349614 -0.768786 0.379412 0.389502 -0.852033 0.427727 0.358251 0.425443 0.400423 -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 0.010050 -0.002398 -0.006965 -0.002480 0.001848 -0.010761 0.011137 -0.004688 -0.000634 -0.008115 0.024429 -0.012688 0.000128 0.001137 -0.00000 -2.08832370e-01 2.13081622e+00 2.71323617e+00 1.61791023e+02 -1.01087248e+00 1.56826990e+02 -6.29408396e-01 -6.38629598e-01 1.53041252e+02 -9.9013 -0.0010 -0.0005 0.0008 1.7270 10.3412 32.9724 35.6413 45.1382 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 32.9063 35.6046 45.1201 48.4593 54.0836 57.9661 62.5354 64.5862 69.3254 71.5734 73.6672 81.2331 87.3741 98.4229 125.4322 138.3487 146.5172 148.4663 154.7250 157.9106 168.4870 174.0744 186.7913 195.1507 197.6658 203.0227 208.5482 210.9501 218.0172 219.9262 228.0596 237.4336 244.0241 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF165/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 CONF165 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 1293.8753550001 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) -0.0460723977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.567633 0.000000 4.393938 5.603603 0.000000 2.741592 5.906441 3.481009 0.000000 3.303270 5.686125 2.713731 0.981921 0.000000 7.045753 1.801902 4.254619 5.556326 5.111293 0.000000 7.779998 2.450825 4.625188 6.370691 5.848619 0.964808 0.000000 3.529152 5.735998 4.190845 0.982162 1.564414 5.650675 6.514300 0.000000 6.296243 2.409407 3.681388 5.117490 4.717125 0.989124 1.566555 5.355725 0.000000 7.894609 0.981286 6.355773 6.183039 6.082702 2.776843 3.417385 5.881103 3.315913 0.000000 8.598923 1.543562 6.823910 6.675801 6.510393 3.191503 3.699138 6.292842 3.914108 0.965240 0.000000 4.506332 5.834908 0.979398 4.125960 3.492513 4.373092 4.643973 4.903977 3.657846 6.635469 7.180934 0.000000 3.749726 6.402690 1.560229 3.919101 3.453795 5.076960 5.431908 4.805428 4.277597 7.137266 7.752592 0.978583 0.000000 5.809411 3.031729 5.418522 3.870550 4.057180 3.923111 4.866871 3.359283 3.990619 2.784859 3.240733 5.918633 6.154441 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3.102663 3.497284 4.828519 2.197570 5.220303 5.889567 1.777250 2.167442 4.860745 4.190174 4.908060 3.435499 4.276185 3.795515 0.986207 0.000000 4.324869 3.700596 3.185749 3.747134 3.650299 2.992627 3.699463 4.180085 2.133835 4.283909 5.080174 3.091300 3.218797 3.660517 2.863128 3.747491 3.961723 4.912520 3.989930 0.985880 1.553167 0.000000 5.204801 5.537396 5.575363 2.784502 3.140927 5.940499 6.836312 1.812617 5.914202 5.420917 5.637407 6.340859 6.403777 2.791151 3.065974 3.692411 6.912073 7.677885 6.277603 5.987702 6.013778 5.159428 0.000000 5.387304 6.148946 6.376212 3.300798 3.850510 6.701662 7.623671 2.348306 6.645666 5.918947 6.159809 7.097722 7.071827 3.210405 3.458602 4.136950 7.383179 8.132041 6.665360 6.625117 6.714856 5.735409 0.965296 0.000000 5.399173 4.636795 5.472327 3.050504 3.346428 5.202352 6.120241 2.198253 5.225418 4.468032 4.715919 6.171861 6.307072 1.829467 2.237323 2.722366 6.909239 7.746292 6.349005 5.437987 5.593555 4.612528 0.978270 1.542177 0.000000 4.151831 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3.422023 3.627648 3.875370 4.809035 3.741987 6.011272 5.679901 5.329705 1.714368 2.235485 2.206543 0.991375 0.000000 5.365395 6.076281 2.453315 3.369796 2.404341 5.092538 5.531054 3.663568 4.944193 6.664738 6.850837 3.414247 3.853341 5.363132 5.249878 5.776736 5.201594 5.717981 5.124915 4.970318 4.288248 4.809188 4.619032 5.511096 4.782308 6.686767 6.149760 6.146885 3.165609 3.709053 3.685126 0.964991 1.567217 0.000000 2.832747 6.654299 5.414705 4.296601 4.868092 6.430676 7.163858 4.817251 5.603709 6.876921 7.759691 5.226147 4.630403 5.364670 4.405106 5.841366 3.761067 4.485085 3.277973 4.157116 4.436542 3.506496 6.026190 6.115597 5.780398 2.827964 2.988931 3.118384 6.572926 6.055365 6.503355 6.047632 6.174550 6.938814 0.000000 1.876541 6.998265 5.048480 3.699366 4.307434 6.669252 7.415698 4.310297 5.851587 7.255038 8.085248 4.943103 4.256846 5.480754 4.555908 6.072689 3.242282 3.915260 2.571827 4.391395 4.470964 3.718805 5.695043 5.795219 5.599349 3.137524 2.982694 3.455860 6.464231 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3.125060 3.848495 3.415314 3.322890 4.298469 3.096837 2.881845 3.331858 0.982733 0.000000 0.964939 8.446921 5.121782 3.242510 3.847529 7.958238 8.698394 3.943727 7.231830 8.737959 9.416469 5.276936 4.489665 6.512501 5.781917 7.305191 3.361752 3.637636 2.389562 5.914333 5.607761 5.281957 5.567309 5.648878 5.897875 4.987020 4.366404 5.296346 6.945831 6.596868 7.280170 5.310910 5.871818 5.856768 3.532727 2.558447 3.937840 4.407916 3.780285 0.000000 3.147932 4.974971 4.496861 3.212595 3.701257 4.892902 5.726112 3.549493 4.192180 5.179237 6.018138 4.536104 4.236514 3.570393 2.600365 4.047469 4.104771 5.014801 3.658832 3.108237 3.498637 2.202314 4.550371 4.784153 4.147356 3.320547 3.488742 3.040504 4.841304 4.259683 4.797357 4.794012 4.699546 5.720830 1.837609 2.082858 2.128552 0.981362 1.555239 4.004654 0.000000 0.982726 6.976788 3.962027 1.769721 2.404145 6.514890 7.287669 2.562106 5.856832 7.282382 7.922813 4.271446 3.676013 5.074898 4.375741 5.853278 3.159888 3.766417 2.271445 4.724150 4.440028 4.021226 4.278977 4.529702 4.515065 4.529723 3.993303 4.553349 5.393840 5.040857 5.743295 3.956429 4.402553 4.602023 3.230317 2.382583 3.580101 3.100714 2.328922 1.559077 2.965505 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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0.3913467 0.2536548 0.2284808 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= 1.37D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74518561898 -1070.74518562 1 1.067088370791e+03 -5.118319769816e+03 1.686643426008e+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. PT197.500S Tue Nov 5 03:40:04 2024 -19.13245 -19.13008 -19.12865 -19.12865 -19.12659 -19.12401 -19.11946 -19.11939 -19.11873 -19.11567 -19.11453 -19.11445 -19.11335 -19.11181 -1.03077 -1.02552 -1.02128 -1.01928 -1.01571 -1.01482 -1.01099 -1.00689 -1.00448 -1.00265 -0.99778 -0.99412 -0.99204 -0.98607 -0.54771 -0.54468 -0.54203 -0.54075 -0.53842 -0.53227 -0.53144 -0.52821 -0.52784 -0.52411 -0.52309 -0.52175 -0.51874 -0.51411 -0.44096 -0.43849 -0.43288 -0.42630 -0.41365 -0.41051 -0.40269 -0.40075 -0.39794 -0.38977 -0.38565 -0.37896 -0.37572 -0.36685 -0.33304 -0.33021 -0.32759 -0.32724 -0.32687 -0.32501 -0.32300 -0.32095 -0.31892 -0.31762 -0.31651 -0.31624 -0.31366 -0.31101 0.00022 0.02514 0.03736 0.04411 0.05881 0.06290 0.06995 0.08162 0.09034 0.09643 0.10038 0.10972 0.11374 0.11847 0.12238 0.12624 0.12911 0.13333 0.14089 0.14984 0.15213 0.15843 0.15937 0.16369 0.16752 0.17016 0.17908 0.18406 0.18714 0.19044 0.19075 0.19709 0.19882 0.20683 0.20834 0.21376 0.21711 0.22067 0.22578 0.23284 0.23505 0.24078 0.24209 0.24636 0.25008 0.25603 0.26137 0.26211 0.26494 0.26618 0.26969 0.27168 0.27322 0.27794 0.28225 0.28454 0.28568 0.28912 0.29064 0.29588 0.29938 0.30536 0.30818 0.31152 0.31232 0.31840 0.34031 0.35247 0.36658 0.36715 0.40918 0.41787 0.42616 0.43815 0.44448 0.45272 0.45936 0.47470 0.48122 0.49562 0.50021 0.50447 0.51945 0.52475 0.53033 0.53730 0.53891 0.55173 0.55723 0.55873 0.56282 0.57216 0.57312 0.58862 0.59373 0.60140 0.60305 0.60744 0.61501 0.62148 0.62624 0.63053 0.64688 0.65660 0.66288 0.67058 0.68548 0.69173 0.70244 0.70907 0.72013 0.74453 0.93497 0.94526 0.94587 0.95608 0.97069 0.97398 0.97924 0.98767 0.99398 1.00864 1.01523 1.01987 1.02435 1.03056 1.03318 1.04040 1.04363 1.04625 1.06107 1.06156 1.06922 1.07355 1.08045 1.08520 1.08746 1.09097 1.09657 1.10261 1.10547 1.10998 1.11628 1.11827 1.12194 1.13278 1.13499 1.14534 1.15447 1.15969 1.17793 1.20136 1.20787 1.21369 1.23766 1.24252 1.25564 1.25889 1.27904 1.29032 1.29633 1.30159 1.30928 1.31946 1.32212 1.33334 1.34265 1.34603 1.35348 1.35921 1.36785 1.37740 1.38230 1.39210 1.40356 1.41065 1.41807 1.42678 1.43825 1.44378 1.45342 1.46461 1.46800 1.47660 1.47994 1.49014 1.49585 1.50804 1.52491 1.53221 1.53784 1.54134 1.56101 1.56304 1.57481 1.59205 1.59611 1.60193 1.60658 1.61765 1.63375 1.63525 1.65311 1.66616 1.67755 1.67927 1.69439 1.69691 1.70290 1.71785 1.73007 1.73600 1.75101 1.75763 1.77510 1.77874 1.79165 1.80110 1.81405 1.81839 1.83150 1.84071 1.85904 1.86985 2.02684 2.03502 2.04098 2.05151 2.05286 2.05639 2.18687 2.20005 2.23823 2.24031 2.27181 2.27841 2.28782 2.29360 2.30392 2.33023 2.34236 2.35070 2.36109 2.37281 2.37557 2.39937 2.41351 2.43031 2.43957 2.44800 2.47532 2.53417 2.55631 2.56209 2.57178 2.57907 2.58895 2.59723 2.67480 2.68129 2.68995 2.69636 2.71185 2.71497 2.72106 2.72966 2.73786 2.75186 2.76816 2.78302 2.78858 2.80894 2.81242 2.81711 2.82791 2.83597 2.86727 2.87519 2.89628 2.90508 3.07709 3.08051 3.08301 3.08965 3.09344 3.09863 3.10440 3.10828 3.11322 3.11684 3.12365 3.12825 3.13169 3.13484 3.13638 3.14159 3.15056 3.15589 3.16425 3.16953 3.17555 3.17657 3.18400 3.18854 3.19306 3.20383 3.20903 3.24675 3.29912 3.30265 3.30784 3.31771 3.31786 3.32650 3.33377 3.33896 3.34151 3.35105 3.37463 3.38282 3.38948 3.40950 3.68321 3.68470 3.70894 3.71404 3.71748 3.72854 3.73677 3.73805 3.75238 3.76313 3.78685 3.80905 3.81422 3.84573 3.89219 3.89791 3.90704 3.92301 3.92646 3.92985 3.93441 3.94183 3.94983 3.96178 3.96626 3.97498 3.99992 4.01876 5.00703 5.00980 5.01513 5.02767 5.02814 5.03361 5.04108 5.04568 5.05618 5.05925 5.06916 5.09764 5.15907 5.21243 5.36479 5.37716 5.39696 5.40174 5.41269 5.43258 5.45611 5.46464 5.47508 5.49261 5.50192 5.51161 5.53822 5.58020 5.64984 5.66337 5.66668 5.66962 5.67603 5.68220 5.70913 5.72998 5.73994 5.74277 5.75768 5.77586 5.77984 5.80732 49.87374 49.88704 49.89912 49.90662 49.91434 49.92457 49.92618 49.93064 49.94367 49.95018 49.95726 49.96893 49.97631 49.99808 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 -0.748625 0.410562 0.401582 -0.856898 0.420480 -0.784881 0.346997 0.434021 0.430919 -0.721629 0.308588 -0.790335 0.390601 -0.812282 0.363247 0.438274 -0.746502 0.354420 0.403219 -0.816863 0.400552 0.411623 -0.707682 0.315141 0.391907 -0.756824 0.377711 0.370998 -0.692421 0.338774 0.378076 -0.762257 0.399955 0.349614 -0.768786 0.379412 0.389502 -0.852033 0.427727 0.358252 0.425443 0.400423 -0.00000 -0.5308 5.4160 6.8964 8.7849 -79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431 14.9999 3.7698 -18.7697 -28.4238 -10.6229 -7.5431 -50.0666 55.9994 95.8941 28.9588 24.6831 76.4629 21.8379 35.6244 -1.8109 -22.6869 -2534.2173 -1554.6243 -1365.5030 -392.1257 -272.4524 -268.1231 -206.7760 -34.8267 97.9971 -810.9027 -996.7844 -552.4080 -130.7355 -4.1093 -8.1909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7451856 RMSD=1.995e-09 Dipole=-2.7461131,-2.0859072,0.2312893 Quadrupole=3.0030646,-9.4441021,6.4410375,-6.4212833,23.8726885,4.7851414 PG=C01 [X(H28O14)] 0 -2.0012357911 0.5321114077 -2.9088350622 0 2.3037601714 0.6905958128 3.3129781828 0 0.0120372054 -2.6115827941 -0.5913773223 0 -2.3411758078 -0.0685475939 -0.2555399078 0 -2.0440527231 -0.9566812225 0.0395978594 0 2.5259193452 -0.7987740956 2.3233961492 0 3.2435921663 -1.420158562 2.4956807861 0 -2.7094339387 0.3660782097 0.5445405098 0 2.4814926462 -0.6837568537 1.3419867439 0 2.0590898029 1.5123430769 3.7902509448 0 1.9291217483 1.238333479 4.7066111296 0 0.7506660486 -2.6191786741 -1.2344877433 0 0.3902037926 -2.2270862654 -2.0554359774 0 -0.4102303086 1.7945801085 2.5339700481 0 -0.1536329443 1.8004863391 1.5887348491 0 0.4327259624 1.7707508077 3.0368414741 0 -0.081118431 -1.322750036 -3.5746011354 0 -0.2995550567 -1.8201429096 -4.3720044705 0 -0.8338708737 -0.7091595655 -3.4172267102 0 2.1346854066 -0.4042114256 -0.3439988068 0 1.6907519725 -1.236234944 -0.6325541082 0 1.3933697449 0.2381724415 -0.2452390252 0 -3.091814343 1.1245210959 2.1458300655 0 -3.5789654285 1.9514889896 2.042849475 0 -2.1912823888 1.3929253835 2.417885529 0 2.1396875648 0.3450692382 -3.1443632466 0 1.4403531313 -0.2908308353 -3.397371565 0 2.3068337438 0.1400235658 -2.2049694361 0 -0.2152793483 -1.1013319259 2.8143127892 0 -0.4410571942 -0.1571005404 2.7103816989 0 0.7576635549 -1.1162765483 2.7054758213 0 -1.2455517934 -2.4115511922 0.6875957608 0 -0.8745574839 -1.988352603 1.5037393565 0 -1.7876649345 -3.1520602209 0.9858709159 0 0.1730537463 2.3425886142 -2.7706643549 0 -0.6274766038 1.8100244185 -2.9424549326 0 0.9126076841 1.7289691491 -2.9654003972 0 0.0473860594 1.3777239934 -0.148204645 0 -0.7734185133 0.8437495544 -0.2313589066 0 -2.8348998142 0.5966635584 -3.3904404167 0 0.1143136198 1.865782117 -0.9969637563 0 -2.2360556426 0.3437292318 -1.9733554346 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:-2.0012,.5321,-2.9088;2.3038,.6906,3.313;.012,-2.6116,-.5914;-2.3412,-.0685,-.2555;-2.0441,-.9567,.0396;2.5259,-.7988,2.3234;3.2436,-1.4202,2.4957;-2.7094,.3661,.5445;2.4815,-.6838,1.342;2.0591,1.5123,3.7903;1.9291,1.2383,4.7066;.7507,-2.6192,-1.2345;.3902,-2.2271,-2.0554;-.4102,1.7946,2.534;-.1536,1.8005,1.5887;.4327,1.7708,3.0368;-.0811,-1.3228,-3.5746;-.2996,-1.8201,-4.372;-.8339,-.7092,-3.4172;2.1347,-.4042,-.344;1.6908,-1.2362,-.6326;1.3934,.2382,-.2452;-3.0918,1.1245,2.1458;-3.579,1.9515,2.0428;-2.1913,1.3929,2.4179;2.1397,.3451,-3.1444;1.4404,-.2908,-3.3974;2.3068,.14,-2.205;-.2153,-1.1013,2.8143;-.4411,-.1571,2.7104;.7577,-1.1163,2.7055;-1.2456,-2.4116,.6876;-.8746,-1.9884,1.5037;-1.7877,-3.1521,.9859;.1731,2.3426,-2.7707;-.6275,1.81,-2.9425;.9126,1.729,-2.9654;.0474,1.3777,-.1482;-.7734,.8438,-.2314;-2.8349,.5967,-3.3904;.1143,1.8658,-.997;-2.2361,.3437,-1.9734; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF165/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 CONF165 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 1293.8753550001 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) -0.0460723977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.567633 0.000000 4.393938 5.603603 0.000000 2.741592 5.906441 3.481009 0.000000 3.303270 5.686125 2.713731 0.981921 0.000000 7.045753 1.801902 4.254619 5.556326 5.111293 0.000000 7.779998 2.450825 4.625188 6.370691 5.848619 0.964808 0.000000 3.529152 5.735998 4.190845 0.982162 1.564414 5.650675 6.514300 0.000000 6.296243 2.409407 3.681388 5.117490 4.717125 0.989124 1.566555 5.355725 0.000000 7.894609 0.981286 6.355773 6.183039 6.082702 2.776843 3.417385 5.881103 3.315913 0.000000 8.598923 1.543562 6.823910 6.675801 6.510393 3.191503 3.699138 6.292842 3.914108 0.965240 0.000000 4.506332 5.834908 0.979398 4.125960 3.492513 4.373092 4.643973 4.903977 3.657846 6.635469 7.180934 0.000000 3.749726 6.402690 1.560229 3.919101 3.453795 5.076960 5.431908 4.805428 4.277597 7.137266 7.752592 0.978583 0.000000 5.809411 3.031729 5.418522 3.870550 4.057180 3.923111 4.866871 3.359283 3.990619 2.784859 3.240733 5.918633 6.154441 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0019,1.9057,-.3429;3.5533,-1.8423,-.8435;-.8349,-.7039,2.4501;-.4583,2.2364,.6252;-.226,1.7401,1.44;2.447,-2.4954,.42;2.6195,-3.3366,.86;.3454,2.7499,.3906;1.4812,-2.4808,.2072;4.0851,-1.3682,-1.5183;4.956,-1.2589,-1.1168;-1.4098,-1.4565,2.2003;-2.2169,-1.0567,1.8176;2.6542,1.013,-1.3233;1.7396,.7113,-1.5016;3.2231,.223,-1.4511;-3.6763,-.4602,.8891;-4.5339,-.4234,1.3297;-3.5257,.4322,.5034;-.1934,-2.1739,-.1704;-.5982,-1.975,.7066;-.0971,-1.2886,-.5934;1.9737,3.4068,-.0595;1.9097,4.0821,-.7463;2.347,2.6223,-.5093;-2.8972,-2.152,-1.2155;-3.2698,-1.6545,-.4598;-1.9712,-2.3104,-.9513;2.6687,.1015,1.4465;2.6376,.5545,.5821;2.643,-.8476,1.2074;.3444,.636,2.7166;1.2266,.4341,2.3118;.5219,.9875,3.5976;-2.5026,.2781,-2.607;-2.7933,.9045,-1.9163;-2.6914,-.6038,-2.2223;-.0064,.3071,-1.3451;-.2111,.9579,-.6378;-3.5449,2.6984,-.2541;-.795,.3173,-1.9291;-2.1127,2.1392,.0044; 0.3913467 0.2536548 0.2284808 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= 1.37D-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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74518561898 -1070.74518562 1 1.067088370791e+03 -5.118319769816e+03 1.686643426008e+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. PT11766.200S Tue Nov 5 04:08:08 2024 -19.13245 -19.13008 -19.12865 -19.12865 -19.12659 -19.12401 -19.11946 -19.11939 -19.11873 -19.11567 -19.11453 -19.11445 -19.11335 -19.11181 -1.03077 -1.02552 -1.02128 -1.01928 -1.01571 -1.01482 -1.01099 -1.00689 -1.00448 -1.00265 -0.99778 -0.99412 -0.99204 -0.98607 -0.54771 -0.54468 -0.54203 -0.54075 -0.53842 -0.53227 -0.53144 -0.52821 -0.52784 -0.52411 -0.52309 -0.52175 -0.51874 -0.51411 -0.44096 -0.43849 -0.43288 -0.42630 -0.41365 -0.41051 -0.40269 -0.40075 -0.39794 -0.38977 -0.38565 -0.37896 -0.37572 -0.36685 -0.33304 -0.33021 -0.32759 -0.32724 -0.32687 -0.32501 -0.32300 -0.32095 -0.31892 -0.31762 -0.31651 -0.31624 -0.31366 -0.31101 0.00022 0.02514 0.03736 0.04411 0.05881 0.06290 0.06995 0.08162 0.09034 0.09643 0.10038 0.10972 0.11374 0.11847 0.12238 0.12624 0.12911 0.13333 0.14089 0.14984 0.15213 0.15843 0.15937 0.16369 0.16752 0.17016 0.17908 0.18406 0.18714 0.19044 0.19075 0.19709 0.19882 0.20683 0.20834 0.21376 0.21711 0.22067 0.22578 0.23284 0.23505 0.24078 0.24209 0.24636 0.25008 0.25603 0.26137 0.26211 0.26494 0.26618 0.26969 0.27168 0.27322 0.27794 0.28225 0.28454 0.28568 0.28912 0.29064 0.29588 0.29938 0.30536 0.30818 0.31152 0.31232 0.31840 0.34031 0.35247 0.36658 0.36715 0.40918 0.41787 0.42616 0.43815 0.44448 0.45272 0.45936 0.47470 0.48122 0.49562 0.50021 0.50447 0.51945 0.52475 0.53033 0.53730 0.53891 0.55173 0.55723 0.55873 0.56282 0.57216 0.57312 0.58862 0.59373 0.60140 0.60305 0.60744 0.61501 0.62148 0.62624 0.63053 0.64688 0.65660 0.66288 0.67058 0.68548 0.69173 0.70244 0.70907 0.72013 0.74453 0.93497 0.94526 0.94587 0.95608 0.97069 0.97398 0.97924 0.98767 0.99398 1.00864 1.01523 1.01987 1.02435 1.03056 1.03318 1.04040 1.04363 1.04625 1.06107 1.06156 1.06922 1.07355 1.08045 1.08520 1.08746 1.09097 1.09657 1.10261 1.10547 1.10998 1.11628 1.11827 1.12194 1.13278 1.13499 1.14534 1.15447 1.15969 1.17793 1.20136 1.20787 1.21369 1.23766 1.24252 1.25564 1.25889 1.27904 1.29032 1.29633 1.30159 1.30928 1.31946 1.32212 1.33334 1.34265 1.34603 1.35348 1.35921 1.36785 1.37740 1.38230 1.39210 1.40356 1.41065 1.41807 1.42678 1.43825 1.44378 1.45342 1.46461 1.46800 1.47660 1.47994 1.49014 1.49585 1.50804 1.52491 1.53221 1.53784 1.54134 1.56101 1.56304 1.57481 1.59205 1.59611 1.60193 1.60658 1.61765 1.63375 1.63525 1.65311 1.66616 1.67755 1.67927 1.69439 1.69691 1.70290 1.71785 1.73007 1.73600 1.75101 1.75763 1.77510 1.77874 1.79165 1.80110 1.81405 1.81839 1.83150 1.84071 1.85904 1.86985 2.02684 2.03502 2.04098 2.05151 2.05286 2.05639 2.18687 2.20005 2.23823 2.24031 2.27181 2.27841 2.28782 2.29360 2.30392 2.33023 2.34236 2.35070 2.36109 2.37281 2.37557 2.39937 2.41351 2.43031 2.43957 2.44800 2.47532 2.53417 2.55631 2.56209 2.57178 2.57907 2.58895 2.59723 2.67480 2.68129 2.68995 2.69636 2.71185 2.71497 2.72106 2.72966 2.73786 2.75186 2.76816 2.78302 2.78858 2.80894 2.81242 2.81711 2.82791 2.83597 2.86727 2.87519 2.89628 2.90508 3.07709 3.08051 3.08301 3.08965 3.09344 3.09863 3.10440 3.10828 3.11322 3.11684 3.12365 3.12825 3.13169 3.13484 3.13638 3.14159 3.15056 3.15589 3.16425 3.16953 3.17555 3.17657 3.18400 3.18854 3.19306 3.20383 3.20903 3.24675 3.29912 3.30265 3.30784 3.31771 3.31786 3.32650 3.33377 3.33896 3.34151 3.35105 3.37463 3.38282 3.38948 3.40950 3.68321 3.68470 3.70894 3.71404 3.71748 3.72854 3.73677 3.73805 3.75238 3.76313 3.78685 3.80905 3.81422 3.84573 3.89219 3.89791 3.90704 3.92301 3.92646 3.92985 3.93441 3.94183 3.94983 3.96178 3.96626 3.97498 3.99992 4.01876 5.00703 5.00980 5.01513 5.02767 5.02814 5.03361 5.04108 5.04568 5.05618 5.05925 5.06916 5.09764 5.15907 5.21243 5.36479 5.37716 5.39696 5.40174 5.41269 5.43258 5.45611 5.46464 5.47508 5.49261 5.50192 5.51161 5.53822 5.58020 5.64984 5.66337 5.66668 5.66962 5.67603 5.68220 5.70913 5.72998 5.73994 5.74277 5.75768 5.77586 5.77984 5.80732 49.87374 49.88704 49.89912 49.90662 49.91434 49.92457 49.92618 49.93064 49.94367 49.95018 49.95726 49.96893 49.97631 49.99808 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 -0.748625 0.410562 0.401582 -0.856898 0.420480 -0.784881 0.346997 0.434021 0.430919 -0.721629 0.308588 -0.790335 0.390601 -0.812282 0.363247 0.438274 -0.746502 0.354420 0.403219 -0.816863 0.400552 0.411623 -0.707682 0.315141 0.391907 -0.756824 0.377711 0.370998 -0.692421 0.338774 0.378076 -0.762257 0.399955 0.349614 -0.768786 0.379412 0.389502 -0.852033 0.427727 0.358252 0.425443 0.400423 -0.00000 -0.5308 5.4160 6.8964 8.7849 -79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431 14.9999 3.7698 -18.7697 -28.4238 -10.6229 -7.5431 -50.0666 55.9994 95.8941 28.9588 24.6831 76.4629 21.8379 35.6244 -1.8109 -22.6869 -2534.2173 -1554.6243 -1365.5030 -392.1257 -272.4524 -268.1231 -206.7760 -34.8267 97.9971 -810.9027 -996.7844 -552.4080 -130.7355 -4.1093 -8.1909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7451856 RMSD=1.995e-09 Dipole=-2.7461131,-2.0859072,0.2312893 Quadrupole=3.0030646,-9.4441021,6.4410375,-6.4212833,23.8726885,4.7851414 PG=C01 [X(H28O14)] 0 -2.0012357911 0.5321114077 -2.9088350622 0 2.3037601714 0.6905958128 3.3129781828 0 0.0120372054 -2.6115827941 -0.5913773223 0 -2.3411758078 -0.0685475939 -0.2555399078 0 -2.0440527231 -0.9566812225 0.0395978594 0 2.5259193452 -0.7987740956 2.3233961492 0 3.2435921663 -1.420158562 2.4956807861 0 -2.7094339387 0.3660782097 0.5445405098 0 2.4814926462 -0.6837568537 1.3419867439 0 2.0590898029 1.5123430769 3.7902509448 0 1.9291217483 1.238333479 4.7066111296 0 0.7506660486 -2.6191786741 -1.2344877433 0 0.3902037926 -2.2270862654 -2.0554359774 0 -0.4102303086 1.7945801085 2.5339700481 0 -0.1536329443 1.8004863391 1.5887348491 0 0.4327259624 1.7707508077 3.0368414741 0 -0.081118431 -1.322750036 -3.5746011354 0 -0.2995550567 -1.8201429096 -4.3720044705 0 -0.8338708737 -0.7091595655 -3.4172267102 0 2.1346854066 -0.4042114256 -0.3439988068 0 1.6907519725 -1.236234944 -0.6325541082 0 1.3933697449 0.2381724415 -0.2452390252 0 -3.091814343 1.1245210959 2.1458300655 0 -3.5789654285 1.9514889896 2.042849475 0 -2.1912823888 1.3929253835 2.417885529 0 2.1396875648 0.3450692382 -3.1443632466 0 1.4403531313 -0.2908308353 -3.397371565 0 2.3068337438 0.1400235658 -2.2049694361 0 -0.2152793483 -1.1013319259 2.8143127892 0 -0.4410571942 -0.1571005404 2.7103816989 0 0.7576635549 -1.1162765483 2.7054758213 0 -1.2455517934 -2.4115511922 0.6875957608 0 -0.8745574839 -1.988352603 1.5037393565 0 -1.7876649345 -3.1520602209 0.9858709159 0 0.1730537463 2.3425886142 -2.7706643549 0 -0.6274766038 1.8100244185 -2.9424549326 0 0.9126076841 1.7289691491 -2.9654003972 0 0.0473860594 1.3777239934 -0.148204645 0 -0.7734185133 0.8437495544 -0.2313589066 0 -2.8348998142 0.5966635584 -3.3904404167 0 0.1143136198 1.865782117 -0.9969637563 0 -2.2360556426 0.3437292318 -1.9733554346 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:-2.0012,.5321,-2.9088;2.3038,.6906,3.313;.012,-2.6116,-.5914;-2.3412,-.0685,-.2555;-2.0441,-.9567,.0396;2.5259,-.7988,2.3234;3.2436,-1.4202,2.4957;-2.7094,.3661,.5445;2.4815,-.6838,1.342;2.0591,1.5123,3.7903;1.9291,1.2383,4.7066;.7507,-2.6192,-1.2345;.3902,-2.2271,-2.0554;-.4102,1.7946,2.534;-.1536,1.8005,1.5887;.4327,1.7708,3.0368;-.0811,-1.3228,-3.5746;-.2996,-1.8201,-4.372;-.8339,-.7092,-3.4172;2.1347,-.4042,-.344;1.6908,-1.2362,-.6326;1.3934,.2382,-.2452;-3.0918,1.1245,2.1458;-3.579,1.9515,2.0428;-2.1913,1.3929,2.4179;2.1397,.3451,-3.1444;1.4404,-.2908,-3.3974;2.3068,.14,-2.205;-.2153,-1.1013,2.8143;-.4411,-.1571,2.7104;.7577,-1.1163,2.7055;-1.2456,-2.4116,.6876;-.8746,-1.9884,1.5037;-1.7877,-3.1521,.9859;.1731,2.3426,-2.7707;-.6275,1.81,-2.9425;.9126,1.729,-2.9654;.0474,1.3777,-.1482;-.7734,.8438,-.2314;-2.8349,.5967,-3.3904;.1143,1.8658,-.997;-2.2361,.3437,-1.9734; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF165/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 CONF165 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 1293.8753550001 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) -0.0460723977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.567633 0.000000 4.393938 5.603603 0.000000 2.741592 5.906441 3.481009 0.000000 3.303270 5.686125 2.713731 0.981921 0.000000 7.045753 1.801902 4.254619 5.556326 5.111293 0.000000 7.779998 2.450825 4.625188 6.370691 5.848619 0.964808 0.000000 3.529152 5.735998 4.190845 0.982162 1.564414 5.650675 6.514300 0.000000 6.296243 2.409407 3.681388 5.117490 4.717125 0.989124 1.566555 5.355725 0.000000 7.894609 0.981286 6.355773 6.183039 6.082702 2.776843 3.417385 5.881103 3.315913 0.000000 8.598923 1.543562 6.823910 6.675801 6.510393 3.191503 3.699138 6.292842 3.914108 0.965240 0.000000 4.506332 5.834908 0.979398 4.125960 3.492513 4.373092 4.643973 4.903977 3.657846 6.635469 7.180934 0.000000 3.749726 6.402690 1.560229 3.919101 3.453795 5.076960 5.431908 4.805428 4.277597 7.137266 7.752592 0.978583 0.000000 5.809411 3.031729 5.418522 3.870550 4.057180 3.923111 4.866871 3.359283 3.990619 2.784859 3.240733 5.918633 6.154441 0.000000 5.024992 3.200571 4.924093 3.417599 3.684493 3.804718 4.768254 3.111268 3.629909 3.134620 3.791442 5.321821 5.458670 0.979462 0.000000 6.542894 2.178016 5.704893 4.681594 4.749399 3.390121 4.286692 4.249451 3.618644 1.810928 2.304517 6.133255 6.474241 0.981847 1.562598 0.000000 2.751473 7.561743 3.251060 4.206786 4.129110 6.469743 6.921814 5.169866 5.581050 8.176753 8.898241 2.801557 1.829708 6.865909 6.034890 7.317442 0.000000 3.251105 8.493528 3.875127 4.917477 4.821937 7.338589 7.738151 5.895718 6.455641 9.126395 9.835779 3.403738 2.451094 7.795573 6.975720 8.265697 0.964866 0.000000 1.778189 7.556434 3.510014 3.560704 3.670891 6.652140 7.217597 4.513255 5.800206 8.077873 8.799068 3.305039 2.378431 6.470311 5.640984 7.029169 0.983817 1.559288 0.000000 4.955898 3.821082 3.072348 4.489302 4.232520 2.724654 3.213348 4.984811 1.743837 4.557512 5.314967 2.759449 3.048788 4.426509 3.719214 4.365456 4.023716 4.914796 4.283696 0.000000 4.683938 4.433473 2.170567 4.214508 3.805089 3.102663 3.497284 4.828519 2.197570 5.220303 5.889567 1.777250 2.167442 4.860745 4.190174 4.908060 3.435499 4.276185 3.795515 0.986207 0.000000 4.324869 3.700596 3.185749 3.747134 3.650299 2.992627 3.699463 4.180085 2.133835 4.283909 5.080174 3.091300 3.218797 3.660517 2.863128 3.747491 3.961723 4.912520 3.989930 0.985880 1.553167 0.000000 5.204801 5.537396 5.575363 2.784502 3.140927 5.940499 6.836312 1.812617 5.914202 5.420917 5.637407 6.340859 6.403777 2.791151 3.065974 3.692411 6.912073 7.677885 6.277603 5.987702 6.013778 5.159428 0.000000 5.387304 6.148946 6.376212 3.300798 3.850510 6.701662 7.623671 2.348306 6.645666 5.918947 6.159809 7.097722 7.071827 3.210405 3.458602 4.136950 7.383179 8.132041 6.665360 6.625117 6.714856 5.735409 0.965296 0.000000 5.399173 4.636795 5.472327 3.050504 3.346428 5.202352 6.120241 2.198253 5.225418 4.468032 4.715919 6.171861 6.307072 1.829467 2.237323 2.722366 6.909239 7.746292 6.349005 5.437987 5.593555 4.612528 0.978270 1.542177 0.000000 4.151831 6.468660 4.448193 5.347384 5.416258 5.599459 6.012049 6.092818 4.615479 7.032631 7.904433 3.789957 3.295822 6.391137 5.457085 6.569138 2.810463 3.484989 3.166686 2.898877 3.001875 2.995553 7.480796 7.886111 7.126985 0.000000 3.572175 6.836480 3.911468 4.921430 4.939352 5.844967 6.265391 5.761157 4.868252 7.436141 8.261463 3.251913 2.579281 6.553961 5.636990 6.831144 1.846928 2.513162 2.312464 3.133375 2.932696 3.196559 7.298688 7.734181 7.059818 0.978494 0.000000 4.382764 5.545348 3.929518 5.044578 5.017077 4.629842 5.040615 5.724845 3.645548 6.155266 7.008487 3.313109 3.049433 5.707674 4.816973 5.800701 3.117357 3.915553 3.471989 1.946545 2.178562 2.164392 7.003149 7.481177 6.570662 0.975932 1.535658 0.000000 6.213871 3.131331 3.732460 3.874284 3.326316 2.801198 3.488118 3.677766 3.100757 3.599515 3.695035 4.430541 5.034718 2.915974 3.150618 2.952675 6.394157 7.222669 6.274435 3.997905 3.941072 3.707139 3.698073 4.607522 3.206721 6.568391 6.479433 5.752844 0.000000 5.872373 2.935257 4.139008 3.523490 3.215900 3.060139 3.901032 3.179641 3.269735 3.194354 3.398517 4.800420 5.262020 1.959880 2.274390 2.141654 6.402289 7.276395 6.164954 4.003093 4.109058 3.501008 2.997964 3.839039 2.356146 6.417979 6.392358 5.639137 0.976397 0.000000 6.469095 2.454437 3.696098 4.412273 3.870658 1.836715 2.513205 4.346008 2.240036 3.127313 3.304700 4.216880 4.902571 3.141095 3.253472 2.924092 6.339208 7.190540 6.339260 3.420895 3.468067 3.308379 4.489193 5.353187 3.882665 6.185963 6.196142 5.300065 0.979125 1.535244 0.000000 4.708558 5.395699 1.804803 2.753101 1.781615 4.415981 4.940085 3.143031 4.159851 5.995337 6.289093 2.778921 3.199054 4.668876 4.443602 5.082049 4.550573 5.181142 4.462867 4.064432 3.427250 3.854234 4.247227 5.130073 4.285131 5.808848 5.329024 5.243750 2.702048 3.133915 3.124492 0.000000 5.205089 4.533411 2.358809 2.988592 2.139106 3.694615 4.273868 3.135312 3.604332 5.107768 5.341396 3.246102 3.784751 3.948108 3.857753 4.265003 5.182867 5.906208 5.084673 3.870295 3.422023 3.627648 3.875370 4.809035 3.741987 6.011272 5.679901 5.329705 1.714368 2.235485 2.206543 0.991375 0.000000 5.365395 6.076281 2.453315 3.369796 2.404341 5.092538 5.531054 3.663568 4.944193 6.664738 6.850837 3.414247 3.853341 5.363132 5.249878 5.776736 5.201594 5.717981 5.124915 4.970318 4.288248 4.809188 4.619032 5.511096 4.782308 6.686767 6.149760 6.146885 3.165609 3.709053 3.685126 0.964991 1.567217 0.000000 2.832747 6.654299 5.414705 4.296601 4.868092 6.430676 7.163858 4.817251 5.603709 6.876921 7.759691 5.226147 4.630403 5.364670 4.405106 5.841366 3.761067 4.485085 3.277973 4.157116 4.436542 3.506496 6.026190 6.115597 5.780398 2.827964 2.988931 3.118384 6.572926 6.055365 6.503355 6.047632 6.174550 6.938814 0.000000 1.876541 6.998265 5.048480 3.699366 4.307434 6.669252 7.415698 4.310297 5.851587 7.255038 8.085248 4.943103 4.256846 5.480754 4.555908 6.072689 3.242282 3.915260 2.571827 4.391395 4.470964 3.718805 5.695043 5.795219 5.599349 3.137524 2.982694 3.455860 6.464231 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3.125060 3.848495 3.415314 3.322890 4.298469 3.096837 2.881845 3.331858 0.982733 0.000000 0.964939 8.446921 5.121782 3.242510 3.847529 7.958238 8.698394 3.943727 7.231830 8.737959 9.416469 5.276936 4.489665 6.512501 5.781917 7.305191 3.361752 3.637636 2.389562 5.914333 5.607761 5.281957 5.567309 5.648878 5.897875 4.987020 4.366404 5.296346 6.945831 6.596868 7.280170 5.310910 5.871818 5.856768 3.532727 2.558447 3.937840 4.407916 3.780285 0.000000 3.147932 4.974971 4.496861 3.212595 3.701257 4.892902 5.726112 3.549493 4.192180 5.179237 6.018138 4.536104 4.236514 3.570393 2.600365 4.047469 4.104771 5.014801 3.658832 3.108237 3.498637 2.202314 4.550371 4.784153 4.147356 3.320547 3.488742 3.040504 4.841304 4.259683 4.797357 4.794012 4.699546 5.720830 1.837609 2.082858 2.128552 0.981362 1.555239 4.004654 0.000000 0.982726 6.976788 3.962027 1.769721 2.404145 6.514890 7.287669 2.562106 5.856832 7.282382 7.922813 4.271446 3.676013 5.074898 4.375741 5.853278 3.159888 3.766417 2.271445 4.724150 4.440028 4.021226 4.278977 4.529702 4.515065 4.529723 3.993303 4.553349 5.393840 5.040857 5.743295 3.956429 4.402553 4.602023 3.230317 2.382583 3.580101 3.100714 2.328922 1.559077 2.965505 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:-3.0019,1.9057,-.3429;3.5533,-1.8423,-.8435;-.8349,-.7039,2.4501;-.4583,2.2364,.6252;-.226,1.7401,1.44;2.447,-2.4954,.42;2.6195,-3.3366,.86;.3454,2.7499,.3906;1.4812,-2.4808,.2072;4.0851,-1.3682,-1.5183;4.956,-1.2589,-1.1168;-1.4098,-1.4565,2.2003;-2.2169,-1.0567,1.8176;2.6542,1.013,-1.3233;1.7396,.7113,-1.5016;3.2231,.223,-1.4511;-3.6763,-.4602,.8891;-4.5339,-.4234,1.3297;-3.5257,.4322,.5034;-.1934,-2.1739,-.1704;-.5982,-1.975,.7066;-.0971,-1.2886,-.5934;1.9737,3.4068,-.0595;1.9097,4.0821,-.7463;2.347,2.6223,-.5093;-2.8972,-2.152,-1.2155;-3.2698,-1.6545,-.4598;-1.9712,-2.3104,-.9513;2.6687,.1015,1.4465;2.6376,.5545,.5821;2.643,-.8476,1.2074;.3444,.636,2.7166;1.2266,.4341,2.3118;.5219,.9875,3.5976;-2.5026,.2781,-2.607;-2.7933,.9045,-1.9163;-2.6914,-.6038,-2.2223;-.0064,.3071,-1.3451;-.2111,.9579,-.6378;-3.5449,2.6984,-.2541;-.795,.3173,-1.9291;-2.1127,2.1392,.0044; 0.3913467 0.2536548 0.2284808 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= 7.12D-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= 871 865 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75619528380 -1070.78261658729 -0.026421303491 -1070.78272427689 -0.000107689591 -1070.78274397973 -0.000019702841 -1070.78275422950 -0.000010249775 -1070.78275431108 -0.000000081574 -1070.78275433283 -0.000000021755 -1070.78275433323 -0.000000000398 -1070.78275433 8 1.066988901545e+03 -5.118656634699e+03 1.687042191422e+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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1.94498 1.95581 1.96393 1.98003 1.98253 2.02886 2.05579 2.06166 2.07781 2.09163 2.09991 2.11282 2.12945 2.15134 2.16933 2.17844 2.21464 2.22369 2.22633 2.24681 2.26611 2.26880 2.26901 2.29831 2.31567 2.32740 2.33251 2.33304 2.36170 2.38589 2.39832 2.43840 2.69559 2.71544 2.72587 2.74645 2.75093 2.75703 2.76953 2.78005 2.78962 2.80243 2.80743 2.81527 2.82185 2.83104 2.85102 2.86825 2.87785 2.89238 2.90790 2.94048 2.95918 2.97307 2.97773 2.99237 3.01801 3.02199 3.04157 3.10616 3.11822 3.13590 3.13751 3.14726 3.16907 3.17994 3.19402 3.19759 3.21324 3.22339 3.22867 3.24329 3.25216 3.26029 3.26761 3.27262 3.28385 3.29483 3.29929 3.30793 3.32290 3.33603 3.33915 3.34430 3.35205 3.35664 3.36618 3.37165 3.37599 3.38508 3.39050 3.39538 3.41044 3.41590 3.41742 3.42004 3.43046 3.43831 3.44506 3.45214 3.46155 3.46929 3.47401 3.48149 3.48344 3.49174 3.49438 3.50283 3.50559 3.51325 3.51708 3.52096 3.53561 3.53786 3.54707 3.55362 3.56258 3.56374 3.57008 3.57623 3.58871 3.59840 3.60892 3.61685 3.63030 3.65423 3.66731 3.67366 3.69506 3.78245 3.78461 3.79030 3.79395 3.82318 3.85945 3.89299 3.91370 3.93881 3.94336 3.97010 3.98045 3.98480 4.00057 4.01599 4.02487 4.03075 4.04344 4.04730 4.05749 4.07958 4.12345 4.14177 4.14439 4.14763 4.15613 4.16762 4.17697 4.18326 4.19051 4.19361 4.19728 4.20535 4.21450 4.21870 4.23281 4.24211 4.26410 4.27470 4.28542 4.29381 4.29692 4.30812 4.32528 4.33197 4.34233 4.35787 4.36221 4.36788 4.38105 4.40076 4.41697 4.43183 4.43372 4.44213 4.47527 4.48486 4.63701 4.64118 4.64779 4.65239 4.65594 4.66645 4.72252 4.75562 4.76154 4.76217 4.76565 4.78440 4.79677 4.82652 4.83023 4.85017 4.86313 4.87335 4.88736 4.89884 4.90846 4.91130 4.92099 4.93154 4.94408 4.95490 4.96889 4.98610 5.02011 5.02934 5.03406 5.04961 5.06702 5.07473 5.08733 5.11003 5.11564 5.14710 5.15154 5.16691 5.16889 5.17290 5.18221 5.19413 5.20608 5.20940 5.22859 5.23414 5.24755 5.25176 5.25682 5.26601 5.27175 5.27461 5.27812 5.28663 5.29013 5.29818 5.30344 5.30547 5.31557 5.32652 5.33354 5.33481 5.34589 5.35044 5.35243 5.35811 5.36464 5.37678 5.38023 5.38480 5.38694 5.39558 5.41075 5.41766 5.42218 5.43080 5.43515 5.44373 5.45051 5.45220 5.45429 5.46899 5.47380 5.47837 5.49365 5.49793 5.50136 5.50902 5.51934 5.52696 5.53669 5.54284 5.54730 5.57022 5.57831 5.58108 5.58587 5.58630 5.59274 5.59579 5.60224 5.60622 5.61123 5.61310 5.61629 5.62579 5.63037 5.63283 5.63832 5.64744 5.66200 5.67585 5.68350 5.69673 5.69951 5.70801 5.73448 5.73683 5.73921 5.75463 5.77049 5.77795 5.78192 5.79444 5.79806 5.81220 5.84777 5.86110 5.87711 5.88943 5.90389 5.93246 5.93842 5.95021 5.97323 5.98057 5.99351 6.03706 6.94444 6.95422 6.96032 6.96975 6.97655 6.98273 6.99068 6.99741 7.00114 7.00332 7.01153 7.01870 7.01988 7.02679 7.03871 7.04925 7.05173 7.06079 7.06920 7.08163 7.08391 7.10586 7.10796 7.11209 7.14052 7.15106 7.15843 7.19084 14.36477 14.36550 14.37024 14.37426 14.38003 14.38213 14.38338 14.38586 14.38907 14.39155 14.39348 14.39402 14.39833 14.40346 14.40632 14.40730 14.41447 14.41668 14.42089 14.42477 14.43085 14.43444 14.43779 14.44158 14.44534 14.44702 14.45111 14.45406 14.45771 14.46797 14.47284 14.47610 14.48704 14.48898 14.50038 14.50928 14.51787 14.52077 14.52894 14.53167 14.55840 14.61412 14.67039 14.67361 14.67645 14.67772 14.68052 14.68714 14.69337 14.69997 14.71323 14.71927 14.72539 14.74681 14.75171 14.80579 15.05589 15.06068 15.06380 15.06766 15.07129 15.07234 15.07725 15.07955 15.08618 15.08833 15.09139 15.09469 15.09813 15.12889 50.00881 50.01040 50.01963 50.03365 50.04828 50.05083 50.05864 50.07150 50.07446 50.09171 50.09799 50.10863 50.11051 50.14788 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 -0.728837 0.463393 0.444442 -0.886323 0.435542 -0.783946 0.300069 0.443546 0.495475 -0.756140 0.283628 -0.899521 0.438100 -0.839046 0.382269 0.454657 -0.746048 0.314735 0.444657 -0.929343 0.457610 0.479110 -0.722831 0.285757 0.426495 -0.789291 0.404430 0.368153 -0.795462 0.392277 0.405017 -0.799338 0.487750 0.307342 -0.846184 0.400285 0.418194 -0.894194 0.504056 0.315183 0.428603 0.435731 -0.00000 -0.5036 5.2566 6.6462 8.4887 -79.3169 -89.9635 -111.8361 -27.4536 -10.2012 -7.1405 14.3886 3.7420 -18.1306 -27.4536 -10.2012 -7.1405 -49.2087 54.5754 92.0121 27.6898 24.0569 73.6085 21.3337 34.0386 -1.3852 -21.7705 -2528.0516 -1541.2632 -1345.4563 -379.0934 -268.4780 -258.5144 -200.7283 -30.6288 96.6250 -803.7391 -980.4397 -545.6796 -126.0082 -1.1221 -6.8875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7827543 RMSD=6.466e-09 Dipole=-2.6602965,-2.0062238,0.2268607 Quadrupole=3.0195231,-9.1798756,6.1603525,-6.1328565,23.0233901,4.5715966 PG=C01 [X(H28O14)] 0 -2.0012357911 0.5321114077 -2.9088350622 0 2.3037601714 0.6905958128 3.3129781828 0 0.0120372054 -2.6115827941 -0.5913773223 0 -2.3411758078 -0.0685475939 -0.2555399078 0 -2.0440527231 -0.9566812225 0.0395978594 0 2.5259193452 -0.7987740956 2.3233961492 0 3.2435921663 -1.420158562 2.4956807861 0 -2.7094339387 0.3660782097 0.5445405098 0 2.4814926462 -0.6837568537 1.3419867439 0 2.0590898029 1.5123430769 3.7902509448 0 1.9291217483 1.238333479 4.7066111296 0 0.7506660486 -2.6191786741 -1.2344877433 0 0.3902037926 -2.2270862654 -2.0554359774 0 -0.4102303086 1.7945801085 2.5339700481 0 -0.1536329443 1.8004863391 1.5887348491 0 0.4327259624 1.7707508077 3.0368414741 0 -0.081118431 -1.322750036 -3.5746011354 0 -0.2995550567 -1.8201429096 -4.3720044705 0 -0.8338708737 -0.7091595655 -3.4172267102 0 2.1346854066 -0.4042114256 -0.3439988068 0 1.6907519725 -1.236234944 -0.6325541082 0 1.3933697449 0.2381724415 -0.2452390252 0 -3.091814343 1.1245210959 2.1458300655 0 -3.5789654285 1.9514889896 2.042849475 0 -2.1912823888 1.3929253835 2.417885529 0 2.1396875648 0.3450692382 -3.1443632466 0 1.4403531313 -0.2908308353 -3.397371565 0 2.3068337438 0.1400235658 -2.2049694361 0 -0.2152793483 -1.1013319259 2.8143127892 0 -0.4410571942 -0.1571005404 2.7103816989 0 0.7576635549 -1.1162765483 2.7054758213 0 -1.2455517934 -2.4115511922 0.6875957608 0 -0.8745574839 -1.988352603 1.5037393565 0 -1.7876649345 -3.1520602209 0.9858709159 0 0.1730537463 2.3425886142 -2.7706643549 0 -0.6274766038 1.8100244185 -2.9424549326 0 0.9126076841 1.7289691491 -2.9654003972 0 0.0473860594 1.3777239934 -0.148204645 0 -0.7734185133 0.8437495544 -0.2313589066 0 -2.8348998142 0.5966635584 -3.3904404167 0 0.1143136198 1.865782117 -0.9969637563 0 -2.2360556426 0.3437292318 -1.9733554346