Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF181 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8138,1.8372,.9831;-1.5128,3.3184,.1617;.2941,3.8129,-.8803;2.1804,1.306,-1.688;2.6506,.4525,-1.7073;3.1244,-1.348,-1.6379;3.8006,-1.7024,-2.2239;1.2439,1.0416,-1.7605;2.2664,-1.7086,-1.9676;-2.4421,2.9867,.1849;-2.9992,3.7685,.2486;.1032,3.8813,.0609;.7042,3.2275,.47;-2.9018,1.0967,-1.8208;-2.7825,1.8364,-1.1944;-3.2904,.3911,-1.271;-1.9828,-2.9433,-.1197;-1.7213,-2.9394,-1.0456;-1.1549,-2.7835,.3698;-2.7478,.8508,1.9494;-2.7012,1.6727,1.424;-3.1912,.2185,1.3505;-3.715,-.8767,.0086;-4.5945,-1.2657,.0356;-3.0851,-1.635,-.0219;2.9426,-2.2148,.9933;3.0577,-1.9705,.0539;3.172,-1.3966,1.4837;-.3698,.1416,-1.4981;-1.2651,.4861,-1.7202;-.3516,.1109,-.5153;.3514,-2.5148,1.4223;1.3288,-2.444,1.2375;.2772,-2.8921,2.3047;-.2445,.1127,1.2357;-.0789,-.8385,1.4165;-1.1403,.3377,1.5809;.6673,-2.2192,-2.3111;.5371,-2.8305,-1.5791;.1918,-1.4004,-2.0376;3.5842,.1397,2.294;3.0044,.7883,1.8439;2.0491,1.6595,.0434;3.2135,.0609,3.1782;1.0618,1.2254,1.1515; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372112/Gau-115944.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372112/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF181/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 15-agua/ CONF181 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 42 43 45 10 12 12 5 8 43 6 7 9 27 29 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 33 41 30 31 40 35 33 34 36 36 37 45 39 40 42 44 1.8514 1.8052 0.9848 0.984 0.9871 1.7142 0.9629 0.9746 0.9758 1.772 1.8631 0.9624 0.9874 1.804 1.8663 1.7134 0.962 1.828 1.8246 0.9777 0.9766 0.9753 1.7498 1.8506 0.9622 0.9749 1.7136 1.8572 0.9766 0.9773 1.7272 1.8096 0.9621 0.9863 0.9774 0.9812 1.6481 1.7851 0.9847 0.9835 1.7274 1.7543 0.9972 0.9625 1.7307 0.9824 0.9859 1.718 0.9624 0.9856 0.9794 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 13 13 42 42 43 5 5 8 5 5 5 7 7 9 4 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 39 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 42 43 45 43 45 45 8 43 43 7 9 27 9 27 27 29 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 33 33 30 31 40 31 40 40 33 34 36 34 36 36 36 37 45 37 45 45 39 40 40 42 44 44 164.5365 90.8187 93.2281 101.1029 93.5068 103.5158 102.9577 103.2865 93.1824 120.7905 96.8652 111.0365 105.8305 118.0341 98.9091 161.8189 105.8794 111.6562 113.0624 116.969 117.262 91.878 102.771 109.5891 103.8664 103.593 96.4953 95.0394 104.5837 103.0956 113.1088 103.6712 95.2108 95.7001 91.8175 120.4071 111.0292 119.2411 107.6619 105.8925 104.141 107.0058 105.7161 125.8585 98.0227 96.0542 104.6624 122.5101 106.1527 134.4442 113.5966 86.3614 105.8627 100.0334 111.3206 101.1252 107.1118 89.8953 108.0418 120.5238 124.0716 99.3848 98.4537 104.5599 102.9827 104.9373 104.3856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 9 17 2 14 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 9 17 2 14 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 -1 -1 -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 -2 -2 178.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.5399 172.4114 173.0041 176.2333 167.7111 181.1016 173.9903 167.8565 179.8594 173.2488 178.2026 174.3938 179.1074 176.1707 169.397 172.7875 170.2444 176.8279 171.6681 179.0494 178.1455 179.2872 185.5136 186.6346 170.228 178.6401 175.6843 190.5386 181.3658 178.4522 177.2923 182.6111 171.6807 182.9712 182.3054 175.8725 185.3006 178.2695 185.2622 184.9491 172.8192 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 13 13 42 42 45 45 42 42 43 43 45 45 13 13 13 42 42 42 43 43 43 13 13 43 43 45 45 8 8 8 43 43 43 5 5 7 7 9 9 5 5 7 7 27 27 11 11 15 15 21 21 5 43 4 4 4 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 33 33 8 8 8 30 30 30 40 40 40 8 8 30 30 31 31 19 19 19 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 8 8 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 5 8 5 8 5 8 2 3 2 3 2 3 31 36 37 31 36 37 31 36 37 28 44 28 44 28 44 7 9 27 7 9 27 28 33 28 33 28 33 39 40 39 40 39 40 3 13 3 13 3 13 29 29 30 31 40 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 8 31 40 8 31 40 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 34 36 19 34 36 42 44 42 44 36 37 45 36 37 45 36 37 45 9 39 9 39 9 39 31 37 45 31 37 45 31 37 45 -170.2153 -66.8672 18.6975 122.0455 -77.3287 26.0194 -118.2045 135.2352 104.25 -2.3103 0.8045 -105.7558 71.8896 173.247 -37.3002 -121.4796 -20.1222 129.3306 -19.3826 81.9748 -128.5724 159.5427 51.4922 -54.3997 -162.4503 49.6665 -58.384 126.8165 15.3754 -85.029 -139.1554 109.4036 8.9992 -31.5514 78.1402 114.2332 -136.0752 -131.7605 -22.069 -127.2395 -21.6013 107.2525 -147.1092 -15.6657 89.9726 -100.9898 149.3163 26.7893 -82.9047 128.4794 18.7854 44.8889 -59.5285 160.2765 45.6138 -61.6921 128.8047 33.3451 -106.6093 157.9312 14.4806 -80.9789 -128.6065 -32.921 105.2334 -159.081 -15.7634 79.9221 -12.3508 112.7584 -120.5823 84.1159 -150.7748 -24.1156 -56.9488 50.2496 166.9564 -160.8239 -53.6254 63.0814 -28.5234 -127.5209 103.3615 83.5971 -15.4004 -144.518 -6.1409 -153.644 94.7241 -118.9563 93.5406 -18.0913 14.2674 -112.0079 125.8008 -80.9216 152.8031 30.6118 -56.304 -163.5939 41.3702 47.6377 -59.6522 145.3119 18.4114 170.9802 -74.286 128.4477 -78.9834 35.7504 52.4727 161.4557 -59.4621 49.521 -109.5338 136.9966 11.4202 120.5348 7.0653 -118.5112 -11.3271 -124.7966 109.6269 22.1853 122.5761 161.4901 -98.1191 -76.9047 23.4861 -52.2009 58.7335 -144.5455 82.0835 -166.9821 -10.2611 -166.2447 -55.3103 101.4107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1460.0574081291 45 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= 510 RedAO= T EigKep= 8.58D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00085 0.00164 0.00250 0.00278 0.00314 0.00333 0.00351 0.00374 0.00396 0.00410 0.00451 0.00501 0.00521 0.00564 0.00636 0.00659 0.00750 0.00896 0.01016 0.01132 0.01154 0.01234 0.01357 0.01437 0.01503 0.01754 0.01976 0.02063 0.02311 0.02443 0.02599 0.02744 0.02836 0.02974 0.03053 0.03218 0.03348 0.03383 0.03474 0.03592 0.03726 0.03789 0.03943 0.04037 0.04050 0.04182 0.04248 0.04419 0.04483 0.04545 0.04626 0.04668 0.04919 0.04980 0.05079 0.05165 0.05257 0.05283 0.05333 0.05513 0.05570 0.05577 0.05712 0.05793 0.05874 0.05914 0.05944 0.06081 0.06197 0.06282 0.06306 0.06380 0.06451 0.06520 0.06583 0.06696 0.06724 0.06929 0.07028 0.07164 0.07178 0.07184 0.07319 0.07428 0.07580 0.07767 0.07977 0.08132 0.08313 0.08379 0.08591 0.08951 0.09485 0.09620 0.10254 0.10648 0.11316 0.12947 0.34904 0.39269 0.41924 0.42712 0.43870 0.44780 0.45731 0.46248 0.46722 0.47259 0.47900 0.48511 0.49158 0.49392 0.49443 0.50119 0.50236 0.50673 0.50972 0.51200 0.51390 0.52114 0.54917 0.54956 0.54993 0.55008 0.55033 0.55050 0.55061 0.56446 -1.14516209e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.40953 3.38943 1.86132 1.85932 1.86576 3.31168 1.82439 1.84651 1.85313 3.39734 3.53284 1.82357 1.86536 3.45315 3.44127 3.32386 1.82358 3.47460 3.44259 1.85939 1.84912 1.84894 3.39742 3.47252 1.82466 1.85154 3.30067 3.45206 1.85113 1.85044 3.35230 3.42598 1.82319 1.86501 1.84972 1.85536 3.25886 3.42073 1.85861 1.85903 3.33788 3.39059 1.87416 1.82411 3.39613 1.85222 1.86081 3.29931 1.82545 1.86234 1.85939 1.82377 2.69495 1.69686 1.67313 1.78602 1.66203 1.81626 1.80595 1.86183 1.59551 2.17162 1.67644 1.83506 1.85476 2.13325 1.65617 2.88700 1.85068 2.08146 1.95757 2.06703 2.03730 1.45265 1.89638 1.94017 1.83117 1.82479 1.69015 1.66344 1.82943 1.82841 2.03060 1.82536 1.68958 1.67990 1.45844 2.15110 1.93442 2.11708 1.91865 1.85703 1.82888 1.93491 1.89071 2.20971 1.74722 1.61287 1.82315 2.17670 1.82938 2.32611 1.97734 1.48894 1.84881 1.73322 2.03464 1.73225 1.80377 1.46890 1.88986 2.15052 2.20158 1.78520 1.75628 1.82706 1.76820 1.94217 1.83378 3.12402 2.87885 2.96780 3.07222 3.08122 2.96652 3.17013 3.04979 2.97101 3.10597 3.06613 3.10144 3.02394 3.15435 3.08476 2.86967 2.98771 2.99235 3.02967 3.01831 3.13463 3.16954 3.13705 3.27926 3.13064 3.03355 3.17611 3.04787 3.24245 3.11317 3.09312 3.03850 3.20174 2.98937 3.16079 3.18444 3.10488 3.22936 3.11820 3.20472 3.24755 3.07181 -3.09316 -1.28541 0.30748 2.11522 -1.40454 0.40321 -2.22501 2.02815 1.58541 -0.44462 -0.24355 -2.27358 1.38440 3.06596 -0.38314 -2.15161 -0.47004 2.36404 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0.00004 -0.00009 -0.00001 0.00005 0.00005 0.00019 0.00019 0.00001 0.00001 0.00035 0.00039 0.00007 0.00010 0.00011 0.00015 -0.00013 0.00004 -0.00021 -0.00037 -0.00021 -0.00046 -0.00003 0.00013 -0.00012 -0.00014 -0.00021 -0.00008 -0.00015 -0.00004 -0.00010 0.00018 0.00012 -0.00019 0.00028 0.00022 -0.00009 0.00001 0.00012 -0.00036 -0.00025 -0.00013 -0.00002 0.00038 0.00029 0.00061 0.00052 0.00047 0.00038 -0.00017 -0.00033 -0.00020 -0.00036 0.00003 -0.00013 -0.00112 -0.00073 0.00094 0.00091 0.00093 0.00023 0.00018 0.00022 0.00017 0.00022 0.00017 -0.00009 -0.00015 0.00003 -0.00004 0.00002 -0.00004 -0.00021 0.00025 0.00023 -0.00028 0.00018 0.00016 0.00030 0.00018 0.00010 0.00034 0.00021 0.00014 0.00015 0.00019 0.00029 0.00031 0.00035 0.00045 0.00059 0.00013 -0.00030 0.00047 -0.00000 -0.00043 -0.00007 -0.00064 -0.00030 0.00014 -0.00043 -0.00009 0.00019 0.00001 0.00023 0.00013 -0.00005 0.00017 -0.00053 -0.00035 0.00011 -0.00040 -0.00021 0.00024 -0.00001 -0.00000 -0.00011 -0.00011 -0.00018 -0.00030 -0.00018 -0.00030 -0.00042 -0.00030 -0.00018 -0.00029 -0.00018 -0.00008 -0.00021 0.00015 0.00002 -0.00010 -0.00023 0.00012 0.00034 -0.00002 0.00010 0.00032 -0.00004 0.00002 0.00024 -0.00012 3.40946 3.38927 1.86139 1.85931 1.86574 3.31167 1.82439 1.84654 1.85313 3.39657 3.53233 1.82357 1.86538 3.45341 3.44134 3.32365 1.82358 3.47415 3.44217 1.85939 1.84915 1.84894 3.39783 3.47249 1.82467 1.85155 3.30120 3.45175 1.85116 1.85047 3.35195 3.42555 1.82319 1.86495 1.84971 1.85540 3.25887 3.42012 1.85860 1.85904 3.33729 3.39046 1.87415 1.82411 3.39605 1.85222 1.86085 3.29958 1.82546 1.86240 1.85941 1.82377 2.69469 1.69677 1.67312 1.78633 1.66212 1.81626 1.80595 1.86143 1.59560 2.17135 1.67653 1.83514 1.85481 2.13324 1.65644 2.88689 1.85070 2.08147 1.95748 2.06693 2.03720 1.45292 1.89627 1.94054 1.83118 1.82475 1.69006 1.66351 1.82943 1.82831 2.03110 1.82533 1.68935 1.67984 1.45865 2.15141 1.93414 2.11727 1.91818 1.85701 1.82887 1.93494 1.89085 2.20981 1.74721 1.61290 1.82314 2.17660 1.82936 2.32609 1.97748 1.48865 1.84882 1.73286 2.03517 1.73238 1.80383 1.46891 1.88990 2.15052 2.20147 1.78510 1.75621 1.82703 1.76804 1.94230 1.83380 3.12395 2.87904 2.96762 3.07181 3.08130 2.96649 3.16989 3.05018 2.97121 3.10595 3.06605 3.10153 3.02366 3.15443 3.08498 2.86977 2.98773 2.99256 3.02961 3.01821 3.13468 3.16968 3.13695 3.27940 3.13058 3.03342 3.17597 3.04768 3.24246 3.11337 3.09301 3.03824 3.20187 2.98944 3.16091 3.18451 3.10504 3.22935 3.11787 3.20477 3.24746 3.07180 -3.09311 -1.28536 0.30767 2.11541 -1.40453 0.40322 -2.22466 2.02853 1.58547 -0.44452 -0.24345 -2.27344 1.38427 3.06600 -0.38335 -2.15198 -0.47025 2.36358 -0.33716 1.34457 -2.10478 2.87662 0.87375 -0.95413 -2.95700 0.87977 -1.12310 2.18782 0.22680 -1.43841 -2.48083 1.84133 0.17613 -0.62444 1.37757 2.00814 -2.27304 -2.31722 -0.31521 -2.14659 -0.28888 1.87520 -2.55027 -0.31182 1.54589 -1.40980 2.86726 0.99317 -1.01295 2.63367 0.62755 1.08477 -0.79146 2.58525 0.54947 -1.29209 2.16787 0.48940 -1.78625 2.81846 0.23823 -1.44025 -2.31010 -0.61750 1.81058 -2.78001 -0.24757 1.44503 -0.17436 1.97542 -2.06470 1.51629 -2.61711 -0.37404 -1.04625 0.86639 2.88299 -2.87657 -0.96392 1.05268 -0.58462 -2.15174 1.78721 1.41238 -0.15474 -2.49897 0.01994 -2.50224 1.74146 -2.02566 1.73535 -0.30413 0.19232 -1.99124 2.10069 -1.50178 2.59784 0.40659 -0.96976 -2.77870 0.56837 0.86377 -0.94517 2.40190 0.17354 2.77844 -1.40485 2.16204 -1.51625 0.58364 1.04495 2.98546 -1.00338 0.93713 -1.90464 2.43252 0.23757 2.07016 0.12413 -2.07082 -0.24713 -2.19315 1.89508 0.28538 2.10622 2.69713 -1.76521 -1.46524 0.35561 -0.90727 0.93561 -2.37470 1.41551 -3.02479 -0.05192 -2.90586 -1.06298 1.90990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001294 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.500749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 42 43 45 10 12 12 5 8 43 6 7 9 27 29 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 33 41 30 31 40 35 33 34 36 36 37 45 39 40 42 44 1.8042 1.7936 0.985 0.9839 0.9873 1.7525 0.9654 0.9771 0.9806 1.7978 1.8695 0.965 0.9871 1.8273 1.821 1.7589 0.965 1.8387 1.8217 0.9839 0.9785 0.9784 1.7978 1.8376 0.9656 0.9798 1.7466 1.8268 0.9796 0.9792 1.774 1.8129 0.9648 0.9869 0.9788 0.9818 1.7245 1.8102 0.9835 0.9838 1.7663 1.7942 0.9918 0.9653 1.7972 0.9802 0.9847 1.7459 0.966 0.9855 0.9839 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 13 13 42 42 43 5 5 8 5 5 5 7 7 9 4 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 39 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 42 43 45 43 45 45 8 43 43 7 9 27 9 27 27 29 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 33 33 30 31 40 31 40 40 33 34 36 34 36 36 36 37 45 37 45 45 39 40 40 42 44 44 154.4092 97.223 95.8633 102.3315 95.2272 104.0641 103.4735 106.6749 91.4162 124.4248 96.053 105.1412 106.2701 122.2262 94.8917 165.4128 106.036 119.2588 112.1606 118.4319 116.7287 83.2305 108.6544 111.1637 104.9182 104.5526 96.8384 95.3083 104.8188 104.7605 116.345 104.5852 96.806 96.2512 83.5625 123.2489 110.8339 121.2999 109.9304 106.3998 104.7871 110.8622 108.3299 126.6069 100.1083 92.4104 104.4591 124.7154 104.816 133.2762 113.293 85.3101 105.9292 99.3063 116.5766 99.2509 103.3481 84.162 108.2808 123.2155 126.1412 102.2843 100.6272 104.6829 101.3106 111.2781 105.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 9 17 2 14 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 9 17 2 14 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 -1 -1 -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 -2 178.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.946 170.0427 176.0251 176.5409 169.9691 181.6351 174.7398 170.2264 177.9592 175.676 177.6996 173.2593 180.7308 176.7438 164.4199 171.183 171.4489 173.5875 172.9365 179.6011 181.6013 179.7397 187.8879 179.3724 173.8095 181.9777 174.63 185.7784 178.3717 177.2229 174.0931 183.4462 171.2782 181.1001 182.4548 177.8964 185.0286 178.6596 183.6172 186.0708 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 42 42 45 45 42 42 43 43 45 45 13 13 13 42 42 42 43 43 43 13 13 43 43 45 45 8 8 8 43 43 43 5 5 7 7 9 9 5 5 7 7 27 27 11 11 15 15 21 21 5 43 4 4 4 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 33 33 8 8 8 30 30 30 40 40 40 8 8 30 30 31 31 19 19 19 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 8 8 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 5 8 5 8 5 8 2 3 2 3 2 3 31 36 37 31 36 37 31 36 37 28 44 28 44 28 44 7 9 27 7 9 27 28 33 28 33 28 33 39 40 39 40 39 40 3 13 3 13 3 13 29 29 30 31 40 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 8 31 40 8 31 40 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 34 36 19 34 36 42 44 42 44 36 37 45 36 37 45 36 37 45 9 39 9 39 9 39 31 37 45 31 37 45 31 37 -177.2248 -73.6484 17.6171 121.1934 -80.4741 23.1023 -127.4838 116.2042 90.8371 -25.475 -13.9546 -130.2666 79.3201 175.6668 -21.9521 -123.2782 -26.9315 135.4495 -19.3158 77.0309 -120.5881 164.8261 50.0742 -54.6628 -169.4147 50.409 -64.3429 125.3427 12.9878 -82.4039 -142.1569 105.4882 10.0965 -35.7782 78.9219 115.0786 -130.2213 -132.7593 -18.0592 -123.0121 -16.5682 107.4064 -146.1497 -17.8926 88.5513 -80.7659 164.301 56.9162 -58.0169 150.8965 35.9634 62.217 -45.3052 148.0699 31.4301 -74.0844 124.1967 28.0298 -102.3572 161.4759 13.6369 -82.5301 -132.3541 -35.3716 103.7369 -159.2807 -14.186 82.7965 -9.9785 113.1687 -118.3118 86.893 -149.9598 -21.4403 -59.9633 49.6305 165.1775 -164.8347 -55.2409 60.3061 -33.5051 -123.2965 102.3831 80.9054 -8.886 -143.2065 1.1083 -143.3751 99.7958 -116.0883 99.4283 -17.4008 11.0233 -114.0533 120.3779 -86.0536 148.8698 23.3009 -55.5736 -159.208 32.5521 49.4833 -54.151 137.609 9.9736 159.2125 -80.4982 123.8985 -86.8626 33.4267 59.8715 171.0547 -57.4833 53.6999 -109.1171 139.3902 13.6219 118.6287 7.1361 -118.6322 -14.1491 -125.6417 108.59 16.3555 120.69 154.5253 -101.1403 -83.9464 20.388 -51.9901 53.5868 -136.0594 81.0969 -173.3262 -2.9724 -166.4947 -60.9178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0500721865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9378,2.467,-.5001;2.7285,2.5961,.2093;1.2828,4.0638,1.1265;-1.504,1.5994,2.0739;-2.3038,1.0398,2.031;-3.5187,-.3554,1.7614;-4.2598,-.5541,2.3465;-.7696,.9555,1.9852;-2.8665,-1.0863,1.8831;3.4487,1.9214,.1818;4.2775,2.4155,.1957;1.4215,3.7636,.2195;.5699,3.3458,-.042;3.1511,-.4233,1.7058;3.3097,.4154,1.2274;3.2531,-1.1181,1.0244;.6849,-3.4562,-.3862;.4515,-3.5074,.5493;-.0333,-2.93,-.7953;3.002,.05,-1.8463;3.2258,.7335,-1.1812;3.1505,-.8009,-1.385;3.1634,-2.3061,-.3746;3.8156,-3.002,-.5202;2.2786,-2.7419,-.4088;-3.5663,-.6608,-1.0225;-3.6307,-.5469,-.0525;-3.4733,.2503,-1.3762;.3989,-.3165,1.4084;1.3554,-.3774,1.6289;.3806,-.1415,.4405;-1.3139,-2.0083,-1.7159;-2.1518,-1.5529,-1.4435;-1.4802,-2.3637,-2.5978;.3067,.1827,-1.3227;-.1799,-.6181,-1.6099;1.2445,.0939,-1.6096;-1.532,-2.2286,1.7939;-1.6725,-2.6419,.9322;-.7749,-1.6131,1.6553;-3.2704,1.9673,-1.9126;-2.4415,2.2186,-1.4458;-1.2193,2.2207,.4111;-3.0546,2.0176,-2.8519;-.4858,1.6606,-.8369; 0.3234797 0.2421695 0.1940691 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 9.38D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 8.50816555e-01 -2.18646961e+00 -5.64654629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001518442 0.001333398 0.000894977 0.000914596 0.000841542 0.000141129 0.000821414 0.000524271 -0.003333942 0.001255503 0.002959617 -0.000501335 0.001839342 -0.002839171 -0.000354382 0.000836608 0.001572921 0.001804773 0.002253519 -0.000800072 -0.001574162 -0.003332893 -0.001068256 -0.000086244 -0.000991964 -0.000385718 -0.000872192 -0.000794598 -0.002607495 0.000000018 -0.001945360 0.002340633 0.000195915 -0.001204871 0.001927261 0.001184663 0.002375309 -0.002386870 0.001645500 -0.000702021 0.000324978 -0.003166513 0.000271212 0.002394366 0.001996341 -0.001431295 -0.002500528 0.002051309 -0.001780435 -0.000631074 0.001099594 0.001043762 -0.000400772 -0.004011555 0.003501721 0.000307350 0.002380213 -0.000626248 0.000113463 0.003019062 0.000322683 0.002554395 -0.001788984 -0.001328797 -0.001837453 -0.001679503 0.000509769 0.002854406 -0.000269744 -0.002773493 -0.000955906 0.000108115 0.000618133 -0.001234021 0.000170642 0.000728996 -0.002059851 0.000669375 0.000896493 0.000857792 -0.002907418 0.000935945 0.001349369 0.001044514 0.001318224 0.000692719 -0.002437161 0.000124891 -0.000210897 -0.000048113 0.000059579 0.000474488 0.001776684 -0.001976637 -0.000618711 -0.002070604 -0.000361766 -0.000202124 0.000450195 -0.000301460 -0.001508163 0.002373790 0.000792728 0.001125495 0.000213227 -0.000483045 -0.000933120 0.000278954 0.000062797 -0.000372651 0.000146705 0.000275997 -0.000685007 -0.002398095 -0.001144098 -0.002933450 0.002504380 -0.000960382 0.002334013 0.000561314 0.002788300 -0.001784317 -0.000670415 -0.002375394 0.002802306 -0.001756630 0.000291204 0.000437844 -0.000525223 -0.000551797 -0.000297305 0.003552792 -0.001290610 -0.000869694 0.000188031 0.004011555 0.001610698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22704676127 -1147.22704711245 -0.000000351175 -1147.22704710898 0.000000003472 -1147.22704711848 -0.000000009501 -1147.22704711853 -0.000000000052 -1147.22704712 5 1.143303498878e+03 -5.607297031485e+03 1.868694082299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT56189.500S Thu Jul 18 13:59:30 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.854841 0.433706 0.301285 -0.731390 0.370843 -0.768148 0.349141 0.349635 0.409384 -0.791343 0.348748 -0.697269 0.409770 -0.770886 0.392197 0.385906 -0.658346 0.286448 0.405424 -0.743173 0.378567 0.380406 -0.771872 0.350172 0.406755 -0.768438 0.385032 0.393162 -0.870204 0.462749 0.409986 -0.821451 0.455694 0.335279 -0.892384 0.438037 0.451289 -0.677792 0.297810 0.402776 -0.727441 0.421975 0.412841 0.303219 0.416742 -0.00000 -19.12877 -19.12849 -19.12840 -19.12822 -19.12690 -19.12513 -19.12417 -19.12244 -19.11779 -19.11732 -19.11636 -19.11312 -19.11309 -19.11308 -19.11182 -1.02938 -1.02369 -1.02297 -1.01999 -1.01584 -1.01479 -1.01205 -1.00897 -1.00566 -1.00537 -0.99973 -0.99621 -0.99281 -0.99209 -0.98618 -0.54277 -0.54156 -0.54126 -0.53838 -0.53584 -0.53534 -0.53323 -0.53028 -0.52826 -0.52738 -0.52548 -0.52454 -0.52070 -0.52031 -0.51614 -0.44758 -0.44105 -0.43246 -0.42601 -0.41974 -0.40837 -0.40508 -0.40034 -0.39856 -0.39398 -0.38718 -0.38041 -0.37919 -0.37213 -0.36401 -0.33219 -0.33072 -0.32817 -0.32747 -0.32600 -0.32476 -0.32394 -0.32289 -0.32170 -0.31861 -0.31762 -0.31581 -0.31518 -0.31300 -0.31246 -0.00287 0.02434 0.02832 0.04260 0.05532 0.06068 0.07048 0.07562 0.07847 0.09247 0.09693 0.10484 0.10744 0.11210 0.11589 0.12536 0.12735 0.13358 0.13661 0.14227 0.14643 0.14839 0.15445 0.15695 0.16229 0.16647 0.16794 0.17304 0.17541 0.17940 0.18844 0.19123 0.19235 0.19822 0.19932 0.20437 0.20720 0.20906 0.21547 0.21958 0.22426 0.22854 0.23020 0.23207 0.23530 0.24084 0.24412 0.24968 0.25301 0.25541 0.25944 0.26319 0.26725 0.27214 0.27311 0.27467 0.27999 0.28069 0.28671 0.28927 0.29187 0.29315 0.29680 0.29819 0.30272 0.30381 0.31279 0.31649 0.31955 0.32530 0.32764 0.33930 0.35339 0.36764 0.37671 0.39686 0.40131 0.41843 0.43155 0.43668 0.44838 0.45013 0.45692 0.47058 0.47280 0.48367 0.50124 0.50594 0.51796 0.52645 0.53227 0.53732 0.54371 0.54721 0.55186 0.55631 0.56014 0.56712 0.57568 0.57997 0.59484 0.60310 0.60413 0.60885 0.61690 0.62410 0.62958 0.63464 0.63849 0.64740 0.66113 0.66295 0.67142 0.67638 0.68663 0.70882 0.70992 0.71944 0.73668 0.76715 0.92967 0.94637 0.95481 0.96994 0.97225 0.97315 0.98036 0.98563 0.98712 0.99279 1.01399 1.01536 1.01725 1.02401 1.02492 1.03207 1.04879 1.05187 1.05580 1.06125 1.06475 1.06841 1.07372 1.07997 1.08449 1.08519 1.09172 1.09504 1.09820 1.10208 1.10767 1.11387 1.11800 1.12952 1.13072 1.13549 1.14126 1.14831 1.15293 1.16600 1.16868 1.18031 1.19256 1.20962 1.22711 1.23533 1.25592 1.26688 1.27397 1.27496 1.28242 1.29255 1.29609 1.30393 1.31278 1.31462 1.32265 1.32524 1.33501 1.34192 1.34808 1.35517 1.36049 1.37168 1.37732 1.38268 1.39398 1.40067 1.40790 1.42433 1.43062 1.43619 1.44410 1.45091 1.46365 1.46789 1.47416 1.48300 1.48678 1.49305 1.50280 1.50664 1.52109 1.52735 1.53918 1.54846 1.56754 1.57065 1.58117 1.59303 1.60397 1.60621 1.60688 1.62630 1.63609 1.64101 1.65487 1.66013 1.67063 1.67843 1.68829 1.69616 1.70027 1.71170 1.72878 1.73418 1.75048 1.75625 1.75678 1.77464 1.78815 1.79812 1.80296 1.81472 1.81682 1.83032 1.83476 1.86083 1.87363 1.90884 2.03124 2.03652 2.03969 2.04563 2.05612 2.06550 2.07512 2.09582 2.17012 2.20547 2.24340 2.24629 2.25725 2.29307 2.31480 2.32268 2.33516 2.33921 2.35360 2.36213 2.37204 2.38299 2.39472 2.40888 2.42535 2.43183 2.44628 2.45016 2.49940 2.55254 2.55878 2.56722 2.57738 2.58899 2.59695 2.60735 2.61992 2.66061 2.68360 2.69351 2.70501 2.71366 2.73184 2.73443 2.73856 2.74561 2.74941 2.76831 2.77259 2.78474 2.78990 2.80336 2.81366 2.82324 2.83632 2.85110 2.86965 2.87682 2.88795 2.94610 3.07134 3.07320 3.07470 3.08250 3.08864 3.09070 3.09293 3.09746 3.10246 3.10444 3.11016 3.11252 3.12343 3.12499 3.13438 3.13711 3.14121 3.14639 3.15339 3.15972 3.16171 3.16587 3.17947 3.18024 3.18673 3.19029 3.19866 3.20277 3.21211 3.22153 3.29953 3.30379 3.30750 3.30869 3.31591 3.31992 3.32654 3.32806 3.33479 3.34906 3.35841 3.36791 3.38259 3.38512 3.40903 3.68829 3.70114 3.70423 3.71036 3.71714 3.72745 3.72768 3.73451 3.74027 3.74646 3.76190 3.76191 3.78848 3.79766 3.81301 3.90494 3.91266 3.91444 3.91832 3.92797 3.92964 3.93510 3.93601 3.94903 3.95789 3.96023 3.96303 3.97811 3.99385 4.00466 4.99724 5.00355 5.00928 5.01117 5.02400 5.03224 5.03421 5.04434 5.05323 5.05985 5.06951 5.07288 5.10982 5.16531 5.24140 5.36953 5.38772 5.39831 5.40880 5.41753 5.42053 5.44035 5.44967 5.46314 5.47077 5.47991 5.50278 5.52424 5.53817 5.58185 5.66592 5.66702 5.66996 5.67336 5.67758 5.68043 5.68366 5.69036 5.69889 5.71700 5.73969 5.76063 5.78178 5.79860 5.81287 49.87595 49.88853 49.89328 49.90225 49.91511 49.91941 49.92476 49.92932 49.93682 49.94450 49.95792 49.95985 49.97041 49.97985 50.00441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.838722 0.436559 0.307745 -0.747480 0.370743 -0.757302 0.354197 0.364821 0.395961 -0.789525 0.348186 -0.731184 0.426223 -0.783772 0.398154 0.391043 -0.666315 0.287439 0.408244 -0.771871 0.393765 0.386793 -0.769454 0.357215 0.400376 -0.766571 0.382781 0.388316 -0.837745 0.447104 0.401713 -0.801943 0.440544 0.342315 -0.873663 0.416387 0.454001 -0.666780 0.298472 0.386835 -0.728746 0.405629 0.412676 0.309702 0.417128 -0.00000 6.20740606e-01 -1.89073982e+00 -5.90878622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5778 -4.8058 -1.5019 5.2764 -101.6211 -102.0596 -109.1738 10.1647 -1.7756 7.7616 2.6638 2.2252 -4.8890 10.1647 -1.7756 7.7616 95.4799 -38.7814 -61.9100 66.4292 -27.6602 49.8382 -75.9076 -4.0940 10.7467 27.4491 -3438.5652 -2618.5363 -1259.1103 159.1965 -349.9464 17.8764 132.8439 98.8999 16.4583 -836.1993 -859.9705 -589.3422 38.9474 71.9930 32.5911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2270471 7.195E-9 8.835E-6 -2.9230139,8.2949014,-5.3718876,-4.5821273,-4.0860428,-3.3607064 C01 [X(H30O15)] -1.3320098 -1.5685612 0.2733482 0.000005969 0.000000200 0.000003638 -0.000011360 0.000003984 -0.000002292 0.000003133 0.000000749 0.000000001 0.000009529 -0.000023146 0.000003257 0.000005871 -0.000002850 0.000005424 -0.000026429 -0.000011657 -0.000003998 0.000001312 0.000001847 0.000001136 -0.000016507 0.000025775 0.000007457 0.000003337 0.000001084 -0.000009285 0.000016528 0.000003347 -0.000001787 0.000002615 0.000002779 0.000002788 0.000004889 -0.000011342 -0.000002000 0.000014362 0.000007215 0.000004882 -0.000009560 0.000001211 -0.000000421 0.000003790 0.000005009 0.000002942 0.000006007 0.000009544 -0.000002498 0.000005944 -0.000003088 0.000001791 -0.000007884 0.000002292 0.000000780 0.000009342 0.000004076 0.000000976 0.000002605 0.000008572 0.000002557 0.000003692 -0.000003429 0.000007747 0.000002606 -0.000002113 -0.000000733 -0.000000413 -0.000004253 0.000002789 0.000000223 0.000001511 0.000005324 -0.000020013 0.000023541 0.000001516 -0.000012196 -0.000010057 -0.000012192 0.000014582 -0.000001932 0.000008901 0.000003192 0.000013319 0.000006661 0.000015330 -0.000015713 -0.000012810 -0.000002842 -0.000009879 0.000005174 -0.000002808 0.000007346 0.000011554 -0.000012210 -0.000001447 0.000007767 -0.000003930 -0.000001039 -0.000000235 0.000006235 -0.000004623 -0.000001160 0.000004592 -0.000004389 -0.000001078 -0.000001216 -0.000002293 -0.000004466 -0.000006139 0.000004967 -0.000002298 0.000004256 -0.000014032 -0.000004192 -0.000003482 0.000001717 0.000003664 -0.000015139 0.000030102 0.000004714 -0.000001340 -0.000015381 -0.000007094 -0.000004397 0.000000479 0.000000968 0.000002109 -0.000006440 -0.000032128 0.000003412 -0.000004050 -0.000001412 0.000002402 -0.000007510 -0.000002329 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7756,1.8108,.9046;-1.508,3.4483,.1993;.4465,4.3607,-.4586;2.1453,1.1784,-1.7716;2.6673,.3535,-1.8139;3.239,-1.4258,-1.7644;3.8873,-1.8075,-2.3687;1.2171,.8627,-1.7933;2.3679,-1.8217,-2.0072;-2.4308,3.1081,.1123;-3.0064,3.8802,.1724;.1419,4.0082,.387;.7506,3.2605,.5837;-2.9426,1.0805,-1.7682;-2.803,1.8357,-1.1618;-3.3477,.3876,-1.2087;-1.965,-2.9401,-.1758;-1.7047,-2.9401,-1.1057;-1.1307,-2.7981,.318;-2.8699,.9346,1.8147;-2.7707,1.7408,1.2671;-3.2986,.2845,1.221;-3.8131,-.9336,-.0193;-4.6892,-1.3367,.0074;-3.165,-1.6773,-.0496;2.975,-2.1295,.9338;3.1445,-1.9087,-.0046;3.2112,-1.3155,1.4293;-.384,.0713,-1.4378;-1.2742,.4175,-1.6721;-.3673,.082,-.4542;.3375,-2.588,1.3844;1.3021,-2.4571,1.1951;.295,-3.1049,2.1986;-.2973,.0909,1.3386;-.1727,-.8684,1.4962;-1.2158,.3303,1.6007;.6966,-2.3596,-2.1132;.6097,-2.9163,-1.3286;.2227,-1.5269,-1.8825;3.6398,.2481,2.2345;3.0029,.8654,1.8085;2.0044,1.611,-.0323;3.3952,.2399,3.168;1.029,1.2018,1.1036; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF181 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7756,1.8108,.9046;-1.508,3.4483,.1993;.4465,4.3607,-.4586;2.1453,1.1784,-1.7716;2.6673,.3535,-1.8139;3.239,-1.4258,-1.7644;3.8873,-1.8075,-2.3687;1.2171,.8627,-1.7933;2.3679,-1.8217,-2.0072;-2.4308,3.1081,.1123;-3.0064,3.8802,.1724;.1419,4.0082,.387;.7506,3.2605,.5837;-2.9426,1.0805,-1.7682;-2.803,1.8357,-1.1618;-3.3477,.3876,-1.2087;-1.965,-2.9401,-.1758;-1.7047,-2.9401,-1.1057;-1.1307,-2.7981,.318;-2.8699,.9346,1.8147;-2.7707,1.7408,1.2671;-3.2986,.2845,1.221;-3.8131,-.9336,-.0193;-4.6892,-1.3367,.0073;-3.165,-1.6773,-.0496;2.975,-2.1295,.9338;3.1445,-1.9087,-.0046;3.2112,-1.3155,1.4293;-.384,.0713,-1.4378;-1.2742,.4175,-1.6721;-.3673,.082,-.4542;.3375,-2.588,1.3844;1.3021,-2.4571,1.1951;.295,-3.1049,2.1986;-.2973,.0909,1.3386;-.1727,-.8684,1.4962;-1.2158,.3303,1.6007;.6966,-2.3596,-2.1132;.6097,-2.9163,-1.3286;.2228,-1.5269,-1.8825;3.6398,.2481,2.2345;3.0029,.8654,1.8085;2.0044,1.611,-.0323;3.3952,.2399,3.168;1.029,1.2018,1.1036; Optimization 15-agua/ CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF181/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 42 43 45 10 12 12 5 8 43 6 7 9 27 29 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 33 41 30 31 40 35 33 34 36 36 37 45 39 40 42 44 1.8042 1.7936 0.985 0.9839 0.9873 1.7525 0.9654 0.9771 0.9806 1.7978 1.8695 0.965 0.9871 1.8273 1.821 1.7589 0.965 1.8387 1.8217 0.9839 0.9785 0.9784 1.7978 1.8376 0.9656 0.9798 1.7466 1.8268 0.9796 0.9792 1.774 1.8129 0.9648 0.9869 0.9788 0.9818 1.7245 1.8102 0.9835 0.9838 1.7663 1.7942 0.9918 0.9653 1.7972 0.9802 0.9847 1.7459 0.966 0.9855 0.9839 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 13 13 42 42 43 5 5 8 5 5 5 7 7 9 4 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 39 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 42 43 45 43 45 45 8 43 43 7 9 27 9 27 27 29 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 33 33 30 31 40 31 40 40 33 34 36 34 36 36 36 37 45 37 45 45 39 40 40 42 44 44 154.4092 97.223 95.8633 102.3315 95.2272 104.0641 103.4735 106.6749 91.4162 124.4248 96.053 105.1412 106.2701 122.2262 94.8917 165.4128 106.036 119.2588 112.1606 118.4319 116.7287 83.2305 108.6544 111.1637 104.9182 104.5526 96.8384 95.3083 104.8188 104.7605 116.345 104.5852 96.806 96.2512 83.5625 123.2489 110.8339 121.2999 109.9304 106.3998 104.7871 110.8622 108.3299 126.6069 100.1083 92.4104 104.4591 124.7154 104.816 133.2762 113.293 85.3101 105.9292 99.3063 116.5766 99.2509 103.3481 84.162 108.2808 123.2155 126.1412 102.2843 100.6272 104.6829 101.3106 111.2781 105.068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 9 17 2 14 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 9 17 2 14 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 -1 -1 -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 -2 -2 178.9934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.946 170.0427 176.0251 176.5409 169.9691 181.6351 174.7398 170.2264 177.9592 175.676 177.6996 173.2593 180.7308 176.7438 164.4199 171.183 171.4489 173.5875 172.9365 179.6011 181.6013 179.7397 187.8879 179.3724 173.8095 181.9777 174.63 185.7784 178.3717 177.2229 174.0931 183.4462 171.2782 181.1001 182.4548 177.8964 185.0286 178.6596 183.6172 186.0708 176.0016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 13 13 42 42 45 45 42 42 43 43 45 45 13 13 13 42 42 42 43 43 43 13 13 43 43 45 45 8 8 8 43 43 43 5 5 7 7 9 9 5 5 7 7 27 27 11 11 15 15 21 21 5 43 4 4 4 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 33 33 8 8 8 30 30 30 40 40 40 8 8 30 30 31 31 19 19 19 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 8 8 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 5 8 5 8 5 8 2 3 2 3 2 3 31 36 37 31 36 37 31 36 37 28 44 28 44 28 44 7 9 27 7 9 27 28 33 28 33 28 33 39 40 39 40 39 40 3 13 3 13 3 13 29 29 30 31 40 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 8 31 40 8 31 40 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 34 36 19 34 36 42 44 42 44 36 37 45 36 37 45 36 37 45 9 39 9 39 9 39 31 37 45 31 37 45 31 37 45 -177.2248 -73.6484 17.6171 121.1934 -80.4741 23.1023 -127.4838 116.2042 90.8371 -25.475 -13.9546 -130.2666 79.3201 175.6668 -21.9521 -123.2782 -26.9315 135.4495 -19.3158 77.0309 -120.5881 164.8261 50.0742 -54.6628 -169.4147 50.409 -64.3429 125.3427 12.9878 -82.4039 -142.1569 105.4882 10.0965 -35.7782 78.9219 115.0786 -130.2213 -132.7593 -18.0592 -123.0121 -16.5682 107.4064 -146.1497 -17.8926 88.5513 -80.7659 164.301 56.9162 -58.0169 150.8965 35.9634 62.217 -45.3052 148.0699 31.4301 -74.0844 124.1967 28.0298 -102.3572 161.4759 13.6369 -82.5301 -132.3541 -35.3716 103.7369 -159.2807 -14.186 82.7965 -9.9785 113.1687 -118.3118 86.893 -149.9598 -21.4403 -59.9633 49.6305 165.1775 -164.8347 -55.2409 60.3061 -33.5051 -123.2965 102.3831 80.9054 -8.886 -143.2065 1.1083 -143.3751 99.7958 -116.0883 99.4283 -17.4008 11.0233 -114.0533 120.3779 -86.0536 148.8698 23.3009 -55.5736 -159.208 32.5521 49.4833 -54.151 137.609 9.9736 159.2125 -80.4982 123.8985 -86.8626 33.4267 59.8715 171.0547 -57.4833 53.6999 -109.1171 139.3902 13.6219 118.6287 7.1361 -118.6322 -14.1491 -125.6417 108.59 16.3555 120.69 154.5253 -101.1403 -83.9464 20.388 -51.9901 53.5868 -136.0594 81.0969 -173.3262 -2.9724 -166.4947 -60.9178 109.436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00028 0.00056 0.00063 0.00074 0.00084 0.00099 0.00119 0.00126 0.00145 0.00156 0.00185 0.00188 0.00219 0.00243 0.00260 0.00279 0.00304 0.00307 0.00327 0.00354 0.00381 0.00409 0.00431 0.00448 0.00470 0.00476 0.00489 0.00507 0.00549 0.00580 0.00613 0.00627 0.00640 0.00656 0.00687 0.00710 0.00755 0.00785 0.00799 0.00810 0.00865 0.00890 0.00897 0.00938 0.00966 0.00971 0.00993 0.01010 0.01028 0.01041 0.01093 0.01114 0.01125 0.01158 0.01203 0.01233 0.01244 0.01282 0.01303 0.01324 0.01351 0.01362 0.01370 0.01409 0.01418 0.01453 0.01498 0.01517 0.01533 0.01587 0.01600 0.01607 0.01690 0.01755 0.01768 0.01787 0.01847 0.01929 0.02002 0.02073 0.02199 0.02458 0.03580 0.03692 0.03854 0.04084 0.04247 0.04318 0.04346 0.04410 0.04629 0.04785 0.04857 0.05253 0.05719 0.05787 0.06331 0.09632 0.29273 0.33433 0.35776 0.37946 0.39225 0.39442 0.40440 0.41562 0.42028 0.42658 0.43059 0.43679 0.44150 0.44721 0.44793 0.45151 0.45662 0.46004 0.46496 0.46797 0.46960 0.47925 0.52451 0.52569 0.52658 0.52674 0.52688 0.52750 0.52777 0.52823 Angle between quadratic step and forces= 69.77 degrees. 1 2 0.00084540 0.00000093 0.00000297 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.40953 3.38943 1.86132 1.85932 1.86576 3.31168 1.82439 1.84651 1.85313 3.39734 3.53284 1.82357 1.86536 3.45315 3.44127 3.32386 1.82358 3.47460 3.44259 1.85939 1.84912 1.84894 3.39742 3.47252 1.82466 1.85154 3.30067 3.45206 1.85113 1.85044 3.35230 3.42598 1.82319 1.86501 1.84972 1.85536 3.25886 3.42073 1.85861 1.85903 3.33788 3.39059 1.87416 1.82411 3.39613 1.85222 1.86081 3.29931 1.82545 1.86234 1.85939 1.82377 2.69495 1.69686 1.67313 1.78602 1.66203 1.81626 1.80595 1.86183 1.59551 2.17162 1.67644 1.83506 1.85476 2.13325 1.65617 2.88700 1.85068 2.08146 1.95757 2.06703 2.03730 1.45265 1.89638 1.94017 1.83117 1.82479 1.69015 1.66344 1.82943 1.82841 2.03060 1.82536 1.68958 1.67990 1.45844 2.15110 1.93442 2.11708 1.91865 1.85703 1.82888 1.93491 1.89071 2.20971 1.74722 1.61287 1.82315 2.17670 1.82938 2.32611 1.97734 1.48894 1.84881 1.73322 2.03464 1.73225 1.80377 1.46890 1.88986 2.15052 2.20158 1.78520 1.75628 1.82706 1.76820 1.94217 1.83378 3.12402 2.87885 2.96780 3.07222 3.08122 2.96652 3.17013 3.04979 2.97101 3.10597 3.06613 3.10144 3.02394 3.15435 3.08476 2.86967 2.98771 2.99235 3.02967 3.01831 3.13463 3.16954 3.13705 3.27926 3.13064 3.03355 3.17611 3.04787 3.24245 3.11317 3.09312 3.03850 3.20174 2.98937 3.16079 3.18444 3.10488 3.22936 3.11820 3.20472 3.24755 3.07181 -3.09316 -1.28541 0.30748 2.11522 -1.40454 0.40321 -2.22501 2.02815 1.58541 -0.44462 -0.24355 -2.27358 1.38440 3.06596 -0.38314 -2.15161 -0.47004 2.36404 -0.33712 1.34444 -2.10466 2.87676 0.87396 -0.95405 -2.95684 0.87980 -1.12300 2.18764 0.22668 -1.43822 -2.48111 1.84112 0.17622 -0.62445 1.37745 2.00850 -2.27279 -2.31709 -0.31519 -2.14697 -0.28917 1.87460 -2.55079 -0.31229 1.54551 -1.40963 2.86759 0.99337 -1.01259 2.63364 0.62768 1.08589 -0.79073 2.58431 0.54856 -1.29302 2.16764 0.48921 -1.78647 2.81829 0.23801 -1.44042 -2.31001 -0.61735 1.81055 -2.77997 -0.24759 1.44507 -0.17416 1.97517 -2.06493 1.51657 -2.61729 -0.37420 -1.04656 0.86622 2.88289 -2.87691 -0.96414 1.05254 -0.58477 -2.15193 1.78692 1.41207 -0.15509 -2.49942 0.01934 -2.50237 1.74177 -2.02612 1.73535 -0.30370 0.19239 -1.99060 2.10099 -1.50192 2.59827 0.40668 -0.96994 -2.77870 0.56814 0.86365 -0.94511 2.40173 0.17407 2.77878 -1.40496 2.16244 -1.51604 0.58341 1.04496 2.98547 -1.00327 0.93724 -1.90445 2.43282 0.23775 2.07046 0.12455 -2.07052 -0.24695 -2.19286 1.89525 0.28546 2.10644 2.69697 -1.76523 -1.46514 0.35584 -0.90740 0.93527 -2.37468 1.41541 -3.02511 -0.05188 -2.90588 -1.06322 1.91002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -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 -0.00000 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 -0.00001 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-2.78021 -0.24777 1.44494 -0.17431 1.97520 -2.06406 1.51589 -2.61779 -0.37386 -1.04574 0.86688 2.88297 -2.87606 -0.96344 1.05265 -0.58480 -2.15166 1.78833 1.41229 -0.15457 -2.49777 0.02009 -2.50200 1.74119 -2.02569 1.73541 -0.30458 0.19270 -1.99215 2.10085 -1.50153 2.59681 0.40663 -0.96923 -2.77918 0.56891 0.86434 -0.94562 2.40248 0.17333 2.77848 -1.40405 2.16179 -1.51624 0.58442 1.04442 2.98504 -1.00412 0.93650 -1.90504 2.43190 0.23693 2.06925 0.12300 -2.07196 -0.24690 -2.19314 1.89508 0.28536 2.10577 2.69793 -1.76484 -1.46533 0.35509 -0.90749 0.93592 -2.37523 1.41492 -3.02485 -0.05281 -2.90619 -1.06277 1.90926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004054 0.000846 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.759853e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1448.1070678204 45 45 45 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) -0.0492088787 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.736511 0.000000 3.182255 2.255104 0.000000 2.774679 4.731155 3.838894 0.000000 3.210843 5.573588 4.777749 0.977129 0.000000 4.443110 7.081487 6.556428 2.824511 1.869497 0.000000 5.316625 7.957906 7.316729 3.508079 2.542826 0.964989 0.000000 2.913730 4.252328 3.822487 0.980632 1.537184 3.053840 3.819823 0.000000 4.693148 6.904039 6.656798 3.017571 2.204220 0.987109 1.561835 2.928546 0.000000 4.472641 0.987315 3.189641 5.311580 6.106442 7.498252 8.380703 4.688264 7.198817 0.000000 5.261809 1.559612 3.542853 6.133439 6.969567 8.420803 9.291442 5.550451 8.133077 0.964996 0.000000 2.786622 1.752464 0.965424 4.084214 4.957680 6.614270 7.446080 3.975407 6.683987 2.739449 3.158267 0.000000 1.804246 2.298774 1.545732 3.439196 4.227707 5.802376 6.651383 3.408434 5.929449 3.219684 3.829902 0.983945 0.000000 5.471683 3.396389 4.894978 5.088819 5.657044 6.670334 7.439689 4.165473 6.056582 2.812304 3.407084 4.767657 4.891147 0.000000 5.023424 2.475897 4.174872 5.028850 5.704982 6.892442 7.712957 4.184098 6.389855 1.838680 2.449799 3.973818 4.207700 0.978512 0.000000 5.721977 3.838626 5.544787 5.578114 6.045546 6.854331 7.649183 4.626572 6.179636 3.160179 3.771245 5.275690 5.316251 0.978419 1.547875 0.000000 6.142588 6.415760 7.693985 6.033446 5.915180 5.647804 6.351435 5.215659 4.835183 6.072929 6.908176 7.282515 6.811674 4.433630 4.948021 3.748694 0.000000 6.222946 6.523285 7.638562 5.676879 5.519371 5.212136 5.843643 4.844633 4.318524 6.212116 7.060043 7.342775 6.879628 4.258716 4.900756 3.712645 0.965571 0.000000 5.480302 6.258977 7.371538 5.559738 5.376108 5.031262 5.777544 4.834366 4.312823 6.051071 6.938279 6.924623 6.349555 4.762249 5.143791 4.170719 0.979794 1.541511 0.000000 4.814265 3.283776 5.282492 6.170310 6.645699 7.463221 8.407123 5.452171 7.045527 2.795530 3.375276 4.533939 4.475819 3.586587 3.110615 3.109411 4.449085 4.989889 4.381559 0.000000 4.561295 2.377061 4.493619 5.806613 6.402298 7.438638 8.374869 5.102901 7.058219 1.821738 2.414808 3.794640 3.895618 3.111068 2.431010 2.879911 4.964071 5.355059 4.918529 0.979577 0.000000 5.308234 3.776211 5.784640 6.276119 6.693808 7.387611 8.300534 5.459961 6.853229 3.155122 3.756876 5.137951 5.065384 3.113767 2.886079 2.432376 3.758670 4.283852 3.875239 0.979208 1.549682 0.000000 6.294392 4.956027 6.809299 6.559918 6.846360 7.281393 8.098090 5.628147 6.553279 4.273515 4.884679 6.342588 6.227424 2.805868 3.161391 1.837580 2.732426 3.106671 3.284106 2.782661 3.145425 1.812949 0.000000 7.246127 5.749190 7.684603 7.496677 7.764810 8.124209 8.912001 6.554686 7.355072 4.986717 5.484081 7.214704 7.145452 3.470764 3.871535 2.500314 3.166375 3.566090 3.859417 3.425629 3.839075 2.456621 0.964788 0.000000 6.122678 5.392514 7.047504 6.270457 6.422817 6.634323 7.424955 5.356716 5.870813 4.844025 5.564172 6.591721 6.333570 3.257079 3.702566 2.375019 1.746638 2.200555 2.351520 3.222462 3.684035 2.341072 0.986919 1.562847 0.000000 4.118884 7.193656 7.103101 4.353067 3.716109 2.800966 3.441332 4.413628 3.018777 7.571554 8.513101 6.782017 5.841425 7.254137 7.314295 7.134613 5.127523 5.168703 4.205109 6.657833 6.935570 6.728047 6.958162 7.760553 6.234611 0.000000 4.066428 7.098308 6.840406 3.694697 2.935773 1.827331 2.480122 3.820343 2.149684 7.501034 8.448499 6.646714 5.726972 7.007050 7.122682 6.990869 5.215339 5.078417 4.378634 6.896907 7.065802 6.915577 7.025587 7.854563 6.313875 0.978831 0.000000 3.479945 6.817510 6.589898 4.195379 3.687767 3.195794 3.889001 4.371062 3.574567 7.289336 8.199651 6.232841 5.263978 7.337219 7.267383 7.271867 5.657679 5.764694 4.720806 6.495504 6.719393 6.706768 7.182302 8.027420 6.555475 0.981812 1.553264 0.000000 3.630036 3.917664 4.477487 2.781050 3.087345 3.933656 4.758188 1.821039 3.388346 3.976698 4.896726 4.371026 3.942714 2.770248 3.006822 2.989378 3.627750 3.304945 3.445824 4.183737 3.974941 3.950847 3.844521 4.754541 3.566286 4.663722 4.292395 4.803031 0.000000 4.228782 3.569645 4.470143 3.504549 3.944655 4.876002 5.663718 2.533697 4.288616 3.429339 4.288663 4.374723 4.155833 1.797837 2.146774 2.124851 3.740289 3.432145 3.784356 3.869225 3.553759 3.533447 3.317032 4.190436 3.255083 5.597644 5.264719 5.722026 0.983536 0.000000 3.070448 3.613964 4.355427 3.041443 3.336362 4.122502 5.033581 2.216484 3.676612 3.706213 4.667360 4.047481 3.525612 3.058734 3.083643 3.089626 3.429765 3.368346 3.078013 3.483964 3.389835 3.382260 3.618558 4.572164 3.329534 4.241202 4.061743 4.278614 0.983757 1.555088 0.000000 4.652777 6.422438 7.189783 5.235835 4.930497 4.436746 5.224622 4.772713 4.026591 6.459596 7.381613 6.674033 5.917491 5.844305 5.992893 5.399935 2.803498 3.239558 1.826750 4.783387 5.330325 4.636638 4.683428 5.359975 3.892662 2.714727 3.204729 3.143249 3.944247 4.579628 3.317548 0.000000 4.303947 6.615369 7.067488 4.767472 4.337889 3.684268 4.450395 4.467533 3.434355 6.788094 7.731192 6.618095 5.776600 6.270094 6.390265 5.957546 3.575883 3.816780 2.608547 5.412336 5.849374 5.355692 5.473710 6.209860 4.702406 1.724513 2.265906 2.236705 4.020947 4.808556 3.457511 0.991764 0.000000 5.294399 7.084656 7.925777 6.126293 5.804122 5.214547 5.953812 5.703199 4.861306 7.098065 7.987226 7.341702 6.582783 6.613214 6.730422 6.089031 3.282116 3.865693 2.379775 5.145961 5.809116 5.035556 5.148747 5.724494 4.366170 3.119816 3.795309 3.506883 4.875636 5.463655 4.199033 0.965277 1.562316 0.000000 2.728301 3.746464 4.691916 4.101467 4.335484 4.943147 5.904193 3.563397 4.685800 3.893379 4.801853 4.055043 3.422581 4.198685 3.946461 3.985205 3.776492 4.140287 3.175362 2.748912 2.973966 3.009757 3.905644 4.806127 3.643758 3.975165 4.201087 3.781045 2.777816 3.182009 1.794224 2.753494 3.011883 3.362062 0.000000 3.365163 4.700997 5.616775 4.498965 4.529414 4.752048 5.683597 3.968501 4.431474 4.777689 5.686103 5.011033 4.328148 4.703945 4.614722 4.356046 3.209373 3.661761 2.455593 3.259917 3.689130 3.343033 3.943788 4.778577 3.463738 3.437201 3.786634 3.414003 3.088047 3.592366 2.178384 1.797155 2.188565 2.390348 0.980152 0.000000 3.409635 3.431025 4.821696 4.836210 5.171011 5.852639 6.809458 4.209763 5.521972 3.377540 4.224760 4.104135 3.672515 3.859340 3.523800 3.527249 3.796432 4.273013 3.382248 1.773961 2.125648 2.117564 3.311746 4.169169 3.248528 4.904871 5.157787 4.726178 3.160981 3.274512 2.237108 3.312957 3.778112 3.799992 0.984700 1.592426 0.000000 5.259690 6.628747 6.925518 3.838274 3.366597 2.730749 3.248145 3.279677 1.758913 6.680470 7.607353 6.863490 6.233936 5.019709 5.545542 4.972140 3.342855 2.668035 3.072813 6.245012 6.345234 5.836911 5.172549 5.877954 4.431275 3.811594 3.262140 4.468019 2.744635 3.433861 3.137747 3.523461 3.364728 4.394116 4.348353 4.000936 4.968546 0.000000 5.356523 6.879505 7.330622 4.395474 3.893656 3.053574 3.613002 3.855567 2.179429 6.900236 7.843577 7.149148 6.467566 5.365327 5.852839 5.156698 2.821075 2.325225 2.398782 6.067698 6.312912 5.658596 5.020584 5.688440 4.173644 3.366286 3.032010 4.115408 3.150368 3.844690 3.272399 2.746325 2.656953 3.546170 4.120672 3.575678 4.738525 0.965987 0.000000 4.617336 5.664099 6.061447 3.320645 3.084870 3.020201 3.707310 2.589724 2.168953 5.701118 6.624695 5.982807 5.411071 4.102569 4.580545 4.107016 3.113837 2.513061 2.879196 5.412215 5.436728 5.031091 4.484533 5.266383 3.854701 3.983614 3.494097 4.465838 1.766331 2.462925 2.230782 3.436808 3.391453 4.376061 3.641842 3.464882 4.201334 0.985510 1.544979 0.000000 2.772315 6.394059 5.862005 4.375780 4.164860 4.353622 5.047395 4.740269 4.888169 7.038119 7.849646 5.457698 4.488574 7.748723 7.454202 7.791099 6.883920 7.062908 5.975844 6.559281 6.652700 7.012114 7.875395 8.766098 7.431649 2.790454 3.148159 1.810172 5.450498 6.279962 4.828429 4.435291 3.723337 4.736218 4.040862 4.040671 4.897530 5.862172 5.647149 5.637033 0.000000 1.793608 5.441496 4.887935 3.694688 3.673791 4.251085 5.037487 4.020241 4.710031 6.118140 6.919398 4.481389 3.508509 6.941802 6.593410 7.047209 6.565066 6.718322 5.721056 5.873242 5.864627 6.355423 7.282542 8.201369 6.925385 3.120151 3.317176 2.223404 4.758211 5.532581 4.134279 4.383011 3.782619 4.821649 3.422337 3.631572 4.257638 5.576743 5.465374 5.203460 0.983947 0.000000 0.984966 3.970698 3.188934 1.797796 2.279250 3.707674 4.548692 2.069022 3.976998 4.683223 5.504476 3.064451 2.161559 5.269478 4.943392 5.614801 6.040659 5.968394 5.421467 5.256211 4.950427 5.608182 6.349653 7.314017 6.126628 3.983315 3.699932 3.486738 3.170265 3.855210 2.853216 4.734736 4.306923 5.489861 3.080269 3.636447 3.831075 4.669720 4.911413 4.055089 3.109757 2.223011 0.000000 3.195860 6.568784 6.231179 5.180971 5.036069 5.208470 5.923643 5.454024 5.664717 7.176729 7.950222 5.702402 4.774563 8.077154 7.727309 8.040196 7.072867 7.374631 6.151127 6.447133 6.624487 6.971314 7.968399 8.822296 7.554094 3.283628 3.839945 2.340104 5.960208 6.727673 5.225116 4.530791 3.942979 4.662480 4.123552 4.093058 4.870932 6.475431 6.159529 6.220386 0.965098 1.547027 3.749189 0.000000 0.983910 3.507291 3.571884 3.084358 3.451897 4.473689 5.411365 2.922707 4.540028 4.072617 4.932071 3.029222 2.141514 4.902556 4.496402 5.016480 5.268388 5.432157 4.613092 3.972173 3.841155 4.425216 5.409798 6.351602 5.216103 3.861730 3.921606 3.347392 3.119782 3.691070 2.372807 3.862569 3.670214 4.503868 1.745921 2.425648 2.458817 4.810578 4.800996 4.124555 3.000848 2.122891 1.552174 3.284224 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9378,2.467,-.5001;2.7285,2.5961,.2093;1.2828,4.0638,1.1265;-1.504,1.5994,2.0739;-2.3038,1.0398,2.031;-3.5187,-.3554,1.7614;-4.2598,-.5541,2.3465;-.7696,.9555,1.9852;-2.8665,-1.0863,1.8831;3.4487,1.9214,.1818;4.2775,2.4155,.1957;1.4215,3.7636,.2195;.5699,3.3458,-.042;3.1511,-.4233,1.7058;3.3097,.4154,1.2274;3.2531,-1.1181,1.0244;.6849,-3.4562,-.3862;.4515,-3.5074,.5493;-.0333,-2.93,-.7953;3.002,.05,-1.8463;3.2258,.7335,-1.1812;3.1505,-.8009,-1.385;3.1634,-2.3061,-.3746;3.8156,-3.002,-.5202;2.2786,-2.7419,-.4088;-3.5663,-.6608,-1.0225;-3.6307,-.5469,-.0525;-3.4733,.2503,-1.3762;.3989,-.3165,1.4084;1.3554,-.3774,1.6289;.3806,-.1415,.4405;-1.3139,-2.0083,-1.7159;-2.1518,-1.5529,-1.4435;-1.4802,-2.3637,-2.5978;.3067,.1827,-1.3227;-.1799,-.6181,-1.6099;1.2445,.0939,-1.6096;-1.532,-2.2286,1.7939;-1.6725,-2.6419,.9322;-.7749,-1.6131,1.6553;-3.2704,1.9673,-1.9126;-2.4415,2.2186,-1.4458;-1.2193,2.2207,.4111;-3.0546,2.0176,-2.8519;-.4858,1.6606,-.8369; 0.3234797 0.2421695 0.1940691 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= 510 RedAO= T EigKep= 9.38D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22704711850 -1147.22704712 1 1.143303487593e+03 -5.607297057759e+03 1.868694119857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13768 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.75D+01 1.37D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.15D+00 1.33D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.09D-02 1.00D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.98D-05 6.20D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.06D-07 2.04D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.14D-10 6.52D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.76D-14 2.51D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.40D-16 2.42D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.60D-15 3.10D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 9.19D-16 2.21D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 3.95D-15 4.63D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 6.20D-16 1.91D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.65D-15 3.52D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 1.81D-15 3.03D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-15 2.45D-09. 3 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 2.24D-15 3.07D-09. 3 vectors produced by pass 16 Test12= 3.26D-14 1.00D-09 XBig12= 1.45D-15 2.65D-09. 2 vectors produced by pass 17 Test12= 3.26D-14 1.00D-09 XBig12= 9.93D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 789 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.348 -0.048 168.798 -0.024 1.223 162.489 161.651 -0.057 155.319 -0.632 2.051 152.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19940.300S Thu Jul 18 14:22:40 2024 -19.12877 -19.12849 -19.12840 -19.12822 -19.12690 -19.12513 -19.12417 -19.12244 -19.11779 -19.11732 -19.11636 -19.11312 -19.11309 -19.11308 -19.11182 -1.02938 -1.02369 -1.02297 -1.01999 -1.01584 -1.01479 -1.01205 -1.00897 -1.00566 -1.00537 -0.99973 -0.99621 -0.99281 -0.99209 -0.98618 -0.54277 -0.54156 -0.54126 -0.53838 -0.53584 -0.53534 -0.53323 -0.53028 -0.52826 -0.52738 -0.52548 -0.52454 -0.52070 -0.52031 -0.51614 -0.44758 -0.44105 -0.43246 -0.42601 -0.41974 -0.40837 -0.40508 -0.40034 -0.39856 -0.39398 -0.38718 -0.38041 -0.37919 -0.37213 -0.36401 -0.33219 -0.33072 -0.32817 -0.32747 -0.32600 -0.32476 -0.32394 -0.32289 -0.32170 -0.31861 -0.31762 -0.31581 -0.31518 -0.31300 -0.31245 -0.00287 0.02434 0.02832 0.04260 0.05532 0.06068 0.07048 0.07562 0.07847 0.09247 0.09693 0.10484 0.10744 0.11210 0.11589 0.12536 0.12735 0.13358 0.13661 0.14227 0.14643 0.14839 0.15445 0.15695 0.16229 0.16647 0.16794 0.17304 0.17541 0.17940 0.18844 0.19123 0.19235 0.19822 0.19932 0.20437 0.20720 0.20906 0.21547 0.21958 0.22426 0.22854 0.23020 0.23207 0.23530 0.24084 0.24412 0.24968 0.25301 0.25541 0.25944 0.26319 0.26725 0.27214 0.27311 0.27467 0.27999 0.28069 0.28671 0.28927 0.29187 0.29315 0.29680 0.29819 0.30272 0.30381 0.31279 0.31649 0.31955 0.32530 0.32764 0.33930 0.35339 0.36764 0.37671 0.39686 0.40131 0.41843 0.43155 0.43668 0.44838 0.45013 0.45692 0.47058 0.47280 0.48367 0.50124 0.50594 0.51796 0.52645 0.53227 0.53732 0.54371 0.54721 0.55186 0.55631 0.56014 0.56712 0.57568 0.57997 0.59484 0.60310 0.60413 0.60885 0.61690 0.62410 0.62958 0.63464 0.63849 0.64740 0.66113 0.66295 0.67142 0.67638 0.68663 0.70882 0.70992 0.71944 0.73668 0.76715 0.92967 0.94637 0.95481 0.96994 0.97225 0.97315 0.98036 0.98563 0.98712 0.99279 1.01399 1.01536 1.01725 1.02401 1.02492 1.03207 1.04879 1.05187 1.05580 1.06125 1.06475 1.06841 1.07372 1.07997 1.08449 1.08519 1.09172 1.09504 1.09820 1.10208 1.10767 1.11387 1.11800 1.12952 1.13072 1.13549 1.14126 1.14831 1.15293 1.16600 1.16868 1.18031 1.19256 1.20962 1.22711 1.23533 1.25592 1.26688 1.27397 1.27496 1.28242 1.29255 1.29609 1.30393 1.31278 1.31462 1.32265 1.32524 1.33501 1.34192 1.34808 1.35517 1.36049 1.37168 1.37732 1.38268 1.39398 1.40067 1.40790 1.42433 1.43062 1.43620 1.44410 1.45091 1.46365 1.46789 1.47416 1.48300 1.48678 1.49305 1.50280 1.50664 1.52109 1.52735 1.53918 1.54846 1.56754 1.57065 1.58117 1.59303 1.60397 1.60621 1.60688 1.62630 1.63609 1.64101 1.65487 1.66013 1.67063 1.67843 1.68829 1.69616 1.70027 1.71170 1.72878 1.73418 1.75048 1.75625 1.75678 1.77464 1.78815 1.79812 1.80296 1.81472 1.81682 1.83032 1.83476 1.86083 1.87363 1.90884 2.03124 2.03652 2.03969 2.04563 2.05612 2.06550 2.07512 2.09582 2.17012 2.20547 2.24340 2.24629 2.25725 2.29307 2.31480 2.32268 2.33516 2.33921 2.35360 2.36213 2.37204 2.38299 2.39472 2.40888 2.42535 2.43183 2.44628 2.45016 2.49940 2.55254 2.55878 2.56722 2.57738 2.58899 2.59695 2.60735 2.61992 2.66061 2.68360 2.69351 2.70501 2.71366 2.73184 2.73443 2.73856 2.74561 2.74941 2.76831 2.77259 2.78474 2.78990 2.80336 2.81366 2.82324 2.83632 2.85110 2.86965 2.87682 2.88795 2.94610 3.07134 3.07320 3.07470 3.08250 3.08864 3.09070 3.09293 3.09746 3.10246 3.10444 3.11016 3.11252 3.12343 3.12499 3.13438 3.13711 3.14121 3.14639 3.15339 3.15972 3.16171 3.16587 3.17947 3.18024 3.18673 3.19029 3.19866 3.20277 3.21211 3.22153 3.29953 3.30379 3.30750 3.30869 3.31591 3.31992 3.32654 3.32806 3.33479 3.34906 3.35841 3.36791 3.38259 3.38513 3.40903 3.68829 3.70114 3.70423 3.71036 3.71714 3.72745 3.72768 3.73451 3.74027 3.74646 3.76190 3.76191 3.78848 3.79766 3.81301 3.90494 3.91266 3.91444 3.91832 3.92797 3.92964 3.93510 3.93601 3.94903 3.95789 3.96023 3.96303 3.97811 3.99385 4.00466 4.99724 5.00355 5.00928 5.01117 5.02400 5.03224 5.03421 5.04434 5.05323 5.05985 5.06951 5.07288 5.10982 5.16531 5.24140 5.36953 5.38772 5.39831 5.40880 5.41753 5.42053 5.44035 5.44967 5.46314 5.47077 5.47991 5.50278 5.52424 5.53817 5.58185 5.66592 5.66702 5.66996 5.67336 5.67758 5.68043 5.68366 5.69036 5.69889 5.71700 5.73969 5.76063 5.78178 5.79860 5.81287 49.87595 49.88853 49.89328 49.90225 49.91511 49.91941 49.92476 49.92932 49.93681 49.94450 49.95792 49.95985 49.97041 49.97985 50.00441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.838722 0.436559 0.307746 -0.747481 0.370744 -0.757301 0.354197 0.364821 0.395960 -0.789524 0.348186 -0.731185 0.426224 -0.783772 0.398154 0.391043 -0.666316 0.287440 0.408245 -0.771870 0.393765 0.386793 -0.769454 0.357215 0.400376 -0.766571 0.382781 0.388316 -0.837744 0.447104 0.401712 -0.801943 0.440544 0.342314 -0.873663 0.416387 0.454001 -0.666780 0.298472 0.386835 -0.728746 0.405630 0.412676 0.309703 0.417128 -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 41 O O O O O O O O O O O O O O O -0.008918 -0.011916 -0.007144 -0.004779 0.002785 0.005426 0.029369 0.008687 -0.011863 0.004527 0.011072 -0.019084 -0.003275 0.018527 -0.013414 0.00000 6.20740094e-01 -1.89074067e+00 -5.90879065e-01 1.75347788e+02 -4.75694364e-02 1.68798493e+02 -2.39766119e-02 1.22281677e+00 1.62488570e+02 -0.0006 0.0009 0.0010 7.5114 9.8976 13.3913 24.8175 37.8034 40.3935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7132 37.7998 40.2287 44.5756 47.2057 53.3434 56.3086 60.4357 62.2984 64.7737 68.6096 73.3759 76.0675 81.0752 89.5105 91.7247 115.8472 142.0360 150.6189 155.6513 165.7907 173.4500 179.9266 184.9759 189.9265 191.9294 206.9300 207.1118 212.6279 214.6534 227.3188 230.8990 234.9936 236.3697 242.2633 247.8622 252.1436 257.0755 262.7478 268.6178 272.7298 282.8161 287.6977 289.4635 296.2173 299.1349 348.8162 422.4960 446.7040 451.0808 463.9827 469.1100 498.7354 502.3472 529.1404 538.3704 553.9969 559.6150 578.4568 584.4224 601.5386 610.4405 616.6611 627.2670 635.4484 648.0247 655.4524 662.1175 686.9088 701.2711 730.6238 735.7339 738.0248 749.2510 785.3091 786.4844 794.2786 809.0479 832.7303 840.8921 848.1714 850.4010 868.4506 905.3980 1601.4349 1607.2637 1611.5901 1612.0508 1617.7016 1618.8128 1625.8644 1628.6169 1635.1272 1649.6971 1652.1789 1652.6033 1656.1069 1670.7365 1690.3843 3239.9655 3321.8960 3326.4284 3342.9677 3350.4294 3360.1455 3373.9797 3393.5383 3401.0620 3421.3472 3444.0840 3456.1341 3478.5905 3494.1801 3502.2406 3509.5119 3518.8527 3523.4384 3529.7152 3536.0976 3563.0227 3572.6368 3820.3920 3824.3073 3825.1984 3828.3676 3829.5975 3832.9159 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF181/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 15-agua/ CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1448.1070678204 45 45 45 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) -0.0492088787 PCM SMD-Coulomb. 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3.571884 3.084358 3.451897 4.473689 5.411365 2.922707 4.540028 4.072617 4.932071 3.029222 2.141514 4.902556 4.496402 5.016480 5.268388 5.432157 4.613092 3.972173 3.841155 4.425216 5.409798 6.351602 5.216103 3.861730 3.921606 3.347392 3.119782 3.691070 2.372807 3.862569 3.670214 4.503868 1.745921 2.425648 2.458817 4.810578 4.800996 4.124555 3.000848 2.122891 1.552174 3.284224 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9378,2.467,-.5001;2.7285,2.5961,.2093;1.2828,4.0638,1.1265;-1.504,1.5994,2.0739;-2.3038,1.0398,2.031;-3.5187,-.3554,1.7614;-4.2598,-.5541,2.3465;-.7696,.9555,1.9852;-2.8665,-1.0863,1.8831;3.4487,1.9214,.1818;4.2775,2.4155,.1957;1.4215,3.7636,.2195;.5699,3.3458,-.042;3.1511,-.4233,1.7058;3.3097,.4154,1.2274;3.2531,-1.1181,1.0244;.6849,-3.4562,-.3862;.4515,-3.5074,.5493;-.0333,-2.93,-.7953;3.002,.05,-1.8463;3.2258,.7335,-1.1812;3.1505,-.8009,-1.385;3.1634,-2.3061,-.3746;3.8156,-3.002,-.5202;2.2786,-2.7419,-.4088;-3.5663,-.6608,-1.0225;-3.6307,-.5469,-.0525;-3.4733,.2503,-1.3762;.3989,-.3165,1.4084;1.3554,-.3774,1.6289;.3806,-.1415,.4405;-1.3139,-2.0083,-1.7159;-2.1518,-1.5529,-1.4435;-1.4802,-2.3637,-2.5978;.3067,.1827,-1.3227;-.1799,-.6181,-1.6099;1.2445,.0939,-1.6096;-1.532,-2.2286,1.7939;-1.6725,-2.6419,.9322;-.7749,-1.6131,1.6553;-3.2704,1.9673,-1.9126;-2.4415,2.2186,-1.4458;-1.2193,2.2207,.4111;-3.0546,2.0176,-2.8519;-.4858,1.6606,-.8369; 0.3234797 0.2421695 0.1940691 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= 510 RedAO= T EigKep= 9.38D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22704711850 -1147.22704712 1 1.143303503299e+03 -5.607297058093e+03 1.868694104486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT288.900S Thu Jul 18 14:23:01 2024 -19.12877 -19.12849 -19.12840 -19.12822 -19.12690 -19.12513 -19.12417 -19.12244 -19.11779 -19.11732 -19.11636 -19.11312 -19.11309 -19.11308 -19.11182 -1.02938 -1.02369 -1.02297 -1.01999 -1.01584 -1.01479 -1.01205 -1.00897 -1.00566 -1.00537 -0.99973 -0.99621 -0.99281 -0.99209 -0.98618 -0.54277 -0.54156 -0.54126 -0.53838 -0.53584 -0.53534 -0.53323 -0.53028 -0.52826 -0.52738 -0.52548 -0.52454 -0.52070 -0.52031 -0.51614 -0.44758 -0.44105 -0.43246 -0.42601 -0.41974 -0.40837 -0.40508 -0.40034 -0.39856 -0.39398 -0.38718 -0.38041 -0.37919 -0.37213 -0.36401 -0.33219 -0.33072 -0.32817 -0.32747 -0.32600 -0.32476 -0.32394 -0.32289 -0.32170 -0.31861 -0.31762 -0.31581 -0.31518 -0.31300 -0.31246 -0.00287 0.02434 0.02832 0.04260 0.05532 0.06068 0.07048 0.07562 0.07847 0.09247 0.09693 0.10484 0.10744 0.11210 0.11589 0.12536 0.12735 0.13358 0.13661 0.14227 0.14643 0.14839 0.15445 0.15695 0.16229 0.16647 0.16794 0.17304 0.17541 0.17940 0.18844 0.19123 0.19235 0.19822 0.19932 0.20437 0.20720 0.20906 0.21547 0.21958 0.22426 0.22854 0.23020 0.23207 0.23530 0.24084 0.24412 0.24968 0.25301 0.25541 0.25944 0.26319 0.26725 0.27214 0.27311 0.27467 0.27999 0.28069 0.28671 0.28927 0.29187 0.29315 0.29680 0.29819 0.30272 0.30381 0.31279 0.31649 0.31955 0.32530 0.32764 0.33930 0.35339 0.36764 0.37671 0.39686 0.40131 0.41843 0.43155 0.43668 0.44838 0.45013 0.45692 0.47058 0.47280 0.48367 0.50124 0.50594 0.51796 0.52645 0.53227 0.53732 0.54371 0.54721 0.55186 0.55631 0.56014 0.56712 0.57568 0.57997 0.59484 0.60310 0.60413 0.60885 0.61690 0.62410 0.62958 0.63464 0.63849 0.64740 0.66113 0.66295 0.67142 0.67638 0.68663 0.70882 0.70992 0.71944 0.73668 0.76715 0.92967 0.94637 0.95481 0.96994 0.97225 0.97315 0.98036 0.98563 0.98712 0.99279 1.01399 1.01536 1.01725 1.02401 1.02492 1.03207 1.04879 1.05187 1.05580 1.06125 1.06475 1.06841 1.07372 1.07997 1.08449 1.08519 1.09172 1.09504 1.09820 1.10208 1.10767 1.11387 1.11800 1.12952 1.13072 1.13549 1.14126 1.14831 1.15293 1.16600 1.16868 1.18031 1.19256 1.20962 1.22711 1.23533 1.25592 1.26688 1.27397 1.27496 1.28242 1.29255 1.29609 1.30393 1.31278 1.31462 1.32265 1.32524 1.33501 1.34192 1.34808 1.35517 1.36049 1.37168 1.37732 1.38268 1.39398 1.40067 1.40790 1.42433 1.43062 1.43619 1.44410 1.45091 1.46365 1.46789 1.47416 1.48300 1.48678 1.49305 1.50280 1.50664 1.52109 1.52735 1.53918 1.54846 1.56754 1.57065 1.58117 1.59303 1.60397 1.60621 1.60688 1.62630 1.63609 1.64101 1.65487 1.66013 1.67063 1.67843 1.68829 1.69616 1.70027 1.71170 1.72878 1.73418 1.75048 1.75625 1.75678 1.77464 1.78815 1.79812 1.80296 1.81472 1.81682 1.83032 1.83476 1.86083 1.87363 1.90884 2.03124 2.03652 2.03969 2.04563 2.05612 2.06550 2.07512 2.09582 2.17012 2.20547 2.24340 2.24629 2.25725 2.29307 2.31480 2.32268 2.33516 2.33921 2.35360 2.36213 2.37204 2.38299 2.39472 2.40888 2.42535 2.43183 2.44628 2.45016 2.49940 2.55254 2.55878 2.56722 2.57738 2.58899 2.59695 2.60735 2.61992 2.66061 2.68360 2.69351 2.70501 2.71366 2.73184 2.73443 2.73856 2.74561 2.74941 2.76831 2.77259 2.78474 2.78990 2.80336 2.81366 2.82324 2.83632 2.85110 2.86965 2.87682 2.88795 2.94610 3.07134 3.07320 3.07470 3.08249 3.08864 3.09070 3.09293 3.09746 3.10246 3.10444 3.11016 3.11252 3.12343 3.12499 3.13438 3.13711 3.14121 3.14639 3.15339 3.15972 3.16171 3.16587 3.17947 3.18024 3.18673 3.19029 3.19866 3.20277 3.21211 3.22153 3.29953 3.30379 3.30750 3.30869 3.31591 3.31992 3.32654 3.32806 3.33479 3.34906 3.35841 3.36791 3.38259 3.38512 3.40903 3.68829 3.70114 3.70424 3.71036 3.71714 3.72745 3.72768 3.73451 3.74027 3.74646 3.76190 3.76191 3.78848 3.79766 3.81301 3.90494 3.91266 3.91444 3.91832 3.92797 3.92964 3.93510 3.93601 3.94903 3.95789 3.96023 3.96303 3.97811 3.99385 4.00466 4.99724 5.00355 5.00928 5.01117 5.02400 5.03224 5.03421 5.04434 5.05323 5.05985 5.06951 5.07288 5.10982 5.16531 5.24140 5.36953 5.38772 5.39831 5.40880 5.41753 5.42053 5.44035 5.44967 5.46314 5.47077 5.47991 5.50278 5.52424 5.53817 5.58185 5.66592 5.66702 5.66996 5.67336 5.67758 5.68043 5.68366 5.69036 5.69889 5.71700 5.73969 5.76063 5.78178 5.79860 5.81287 49.87595 49.88853 49.89328 49.90225 49.91511 49.91941 49.92476 49.92932 49.93682 49.94450 49.95792 49.95985 49.97041 49.97985 50.00441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.838722 0.436559 0.307745 -0.747480 0.370743 -0.757302 0.354198 0.364821 0.395961 -0.789525 0.348187 -0.731183 0.426223 -0.783771 0.398154 0.391043 -0.666315 0.287439 0.408244 -0.771872 0.393766 0.386794 -0.769454 0.357215 0.400376 -0.766571 0.382781 0.388317 -0.837745 0.447104 0.401713 -0.801943 0.440545 0.342315 -0.873663 0.416387 0.454001 -0.666779 0.298472 0.386835 -0.728746 0.405629 0.412676 0.309702 0.417128 -0.00000 1.5778 -4.8058 -1.5019 5.2764 -101.6210 -102.0596 -109.1738 10.1647 -1.7756 7.7616 2.6638 2.2252 -4.8890 10.1647 -1.7756 7.7616 95.4799 -38.7815 -61.9100 66.4292 -27.6602 49.8382 -75.9076 -4.0940 10.7467 27.4491 -3438.5648 -2618.5366 -1259.1102 159.1966 -349.9464 17.8765 132.8439 98.8999 16.4583 -836.1992 -859.9704 -589.3422 38.9474 71.9929 32.5911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF181water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270471 RMSD=5.980e-09 Dipole=-1.3320098,-1.5685611,0.2733478 Quadrupole=-2.9230155,8.2949056,-5.3718901,-4.5821268,-4.0860394,-3.3607058 PG=C01 [X(H30O15)] 0 1.7756453026 1.8108435967 0.9046403202 0 -1.5080387534 3.4483381016 0.1992727593 0 0.4465207724 4.3607058065 -0.4585835615 0 2.1452773507 1.1783534964 -1.7715835585 0 2.6673413158 0.3534658014 -1.8138960607 0 3.2389519676 -1.4258132732 -1.7644435509 0 3.8873016443 -1.8075127036 -2.3687223759 0 1.2170968677 0.8626810951 -1.793291165 0 2.3679387609 -1.8217493392 -2.0072479502 0 -2.4307688056 3.1080554896 0.1122778156 0 -3.0064209352 3.8802134334 0.1723904252 0 0.1419463813 4.0081919847 0.3870001751 0 0.7505615376 3.2605053898 0.5837247888 0 -2.9426001037 1.0805299133 -1.7682070321 0 -2.802995978 1.8356973605 -1.1618084879 0 -3.3477423803 0.3876061277 -1.2087249521 0 -1.9649760584 -2.9401261238 -0.1758345313 0 -1.7046698367 -2.9400686098 -1.1056559727 0 -1.1307099953 -2.7981276155 0.3179589704 0 -2.8699065609 0.9345791416 1.8146721907 0 -2.7706828606 1.7407587986 1.267132134 0 -3.2985552034 0.2844851533 1.2209662045 0 -3.8130699915 -0.9335836791 -0.0193435482 0 -4.6891993351 -1.3366977405 0.0073503602 0 -3.1649743573 -1.6772682115 -0.0495843639 0 2.9749626476 -2.1294600383 0.9338149258 0 3.14449546 -1.9087444457 -0.0046161997 0 3.2112447184 -1.3154602915 1.4293248588 0 -0.3839884777 0.0712677414 -1.437798198 0 -1.2742427618 0.4175373105 -1.6720783317 0 -0.3672834182 0.0819852146 -0.4542409591 0 0.337455474 -2.5879918456 1.3844249487 0 1.3021471508 -2.4571034862 1.1951273666 0 0.2949832158 -3.1048541482 2.1985563338 0 -0.2973323616 0.0909391047 1.3385962103 0 -0.1726986658 -0.8683949021 1.4962134442 0 -1.215829063 0.3302598294 1.6007487844 0 0.6966312083 -2.3595907675 -2.113231422 0 0.6097216601 -2.9162781518 -1.3285811057 0 0.2227498889 -1.5268781982 -1.8824590271 0 3.6398338606 0.2481209095 2.234463715 0 3.0029248065 0.8654400903 1.8085349674 0 2.0043874157 1.6110403523 -0.0323297914 0 3.3951933547 0.2399314578 3.1680047351 0 1.0289522379 1.2017836082 1.1035742961 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7756,1.8108,.9046;-1.508,3.4483,.1993;.4465,4.3607,-.4586;2.1453,1.1784,-1.7716;2.6673,.3535,-1.8139;3.239,-1.4258,-1.7644;3.8873,-1.8075,-2.3687;1.2171,.8627,-1.7933;2.3679,-1.8217,-2.0072;-2.4308,3.1081,.1123;-3.0064,3.8802,.1724;.1419,4.0082,.387;.7506,3.2605,.5837;-2.9426,1.0805,-1.7682;-2.803,1.8357,-1.1618;-3.3477,.3876,-1.2087;-1.965,-2.9401,-.1758;-1.7047,-2.9401,-1.1057;-1.1307,-2.7981,.318;-2.8699,.9346,1.8147;-2.7707,1.7408,1.2671;-3.2986,.2845,1.221;-3.8131,-.9336,-.0193;-4.6892,-1.3367,.0073;-3.165,-1.6773,-.0496;2.975,-2.1295,.9338;3.1445,-1.9087,-.0046;3.2112,-1.3155,1.4293;-.384,.0713,-1.4378;-1.2742,.4175,-1.6721;-.3673,.082,-.4542;.3375,-2.588,1.3844;1.3021,-2.4571,1.1951;.295,-3.1049,2.1986;-.2973,.0909,1.3386;-.1727,-.8684,1.4962;-1.2158,.3303,1.6007;.6966,-2.3596,-2.1132;.6097,-2.9163,-1.3286;.2228,-1.5269,-1.8825;3.6398,.2481,2.2345;3.0029,.8654,1.8085;2.0044,1.611,-.0323;3.3952,.2399,3.168;1.029,1.2018,1.1036; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF181/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 15-agua/ CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1448.1070678204 45 45 45 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) -0.0492088787 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.736511 0.000000 3.182255 2.255104 0.000000 2.774679 4.731155 3.838894 0.000000 3.210843 5.573588 4.777749 0.977129 0.000000 4.443110 7.081487 6.556428 2.824511 1.869497 0.000000 5.316625 7.957906 7.316729 3.508079 2.542826 0.964989 0.000000 2.913730 4.252328 3.822487 0.980632 1.537184 3.053840 3.819823 0.000000 4.693148 6.904039 6.656798 3.017571 2.204220 0.987109 1.561835 2.928546 0.000000 4.472641 0.987315 3.189641 5.311580 6.106442 7.498252 8.380703 4.688264 7.198817 0.000000 5.261809 1.559612 3.542853 6.133439 6.969567 8.420803 9.291442 5.550451 8.133077 0.964996 0.000000 2.786622 1.752464 0.965424 4.084214 4.957680 6.614270 7.446080 3.975407 6.683987 2.739449 3.158267 0.000000 1.804246 2.298774 1.545732 3.439196 4.227707 5.802376 6.651383 3.408434 5.929449 3.219684 3.829902 0.983945 0.000000 5.471683 3.396389 4.894978 5.088819 5.657044 6.670334 7.439689 4.165473 6.056582 2.812304 3.407084 4.767657 4.891147 0.000000 5.023424 2.475897 4.174872 5.028850 5.704982 6.892442 7.712957 4.184098 6.389855 1.838680 2.449799 3.973818 4.207700 0.978512 0.000000 5.721977 3.838626 5.544787 5.578114 6.045546 6.854331 7.649183 4.626572 6.179636 3.160179 3.771245 5.275690 5.316251 0.978419 1.547875 0.000000 6.142588 6.415760 7.693985 6.033446 5.915180 5.647804 6.351435 5.215659 4.835183 6.072929 6.908176 7.282515 6.811674 4.433630 4.948021 3.748694 0.000000 6.222946 6.523285 7.638562 5.676879 5.519371 5.212136 5.843643 4.844633 4.318524 6.212116 7.060043 7.342775 6.879628 4.258716 4.900756 3.712645 0.965571 0.000000 5.480302 6.258977 7.371538 5.559738 5.376108 5.031262 5.777544 4.834366 4.312823 6.051071 6.938279 6.924623 6.349555 4.762249 5.143791 4.170719 0.979794 1.541511 0.000000 4.814265 3.283776 5.282492 6.170310 6.645699 7.463221 8.407123 5.452171 7.045527 2.795530 3.375276 4.533939 4.475819 3.586587 3.110615 3.109411 4.449085 4.989889 4.381559 0.000000 4.561295 2.377061 4.493619 5.806613 6.402298 7.438638 8.374869 5.102901 7.058219 1.821738 2.414808 3.794640 3.895618 3.111068 2.431010 2.879911 4.964071 5.355059 4.918529 0.979577 0.000000 5.308234 3.776211 5.784640 6.276119 6.693808 7.387611 8.300534 5.459961 6.853229 3.155122 3.756876 5.137951 5.065384 3.113767 2.886079 2.432376 3.758670 4.283852 3.875239 0.979208 1.549682 0.000000 6.294392 4.956027 6.809299 6.559918 6.846360 7.281393 8.098090 5.628147 6.553279 4.273515 4.884679 6.342588 6.227424 2.805868 3.161391 1.837580 2.732426 3.106671 3.284106 2.782661 3.145425 1.812949 0.000000 7.246127 5.749190 7.684603 7.496677 7.764810 8.124209 8.912001 6.554686 7.355072 4.986717 5.484081 7.214704 7.145452 3.470764 3.871535 2.500314 3.166375 3.566090 3.859417 3.425629 3.839075 2.456621 0.964788 0.000000 6.122678 5.392514 7.047504 6.270457 6.422817 6.634323 7.424955 5.356716 5.870813 4.844025 5.564172 6.591721 6.333570 3.257079 3.702566 2.375019 1.746638 2.200555 2.351520 3.222462 3.684035 2.341072 0.986919 1.562847 0.000000 4.118884 7.193656 7.103101 4.353067 3.716109 2.800966 3.441332 4.413628 3.018777 7.571554 8.513101 6.782017 5.841425 7.254137 7.314295 7.134613 5.127523 5.168703 4.205109 6.657833 6.935570 6.728047 6.958162 7.760553 6.234611 0.000000 4.066428 7.098308 6.840406 3.694697 2.935773 1.827331 2.480122 3.820343 2.149684 7.501034 8.448499 6.646714 5.726972 7.007050 7.122682 6.990869 5.215339 5.078417 4.378634 6.896907 7.065802 6.915577 7.025587 7.854563 6.313875 0.978831 0.000000 3.479945 6.817510 6.589898 4.195379 3.687767 3.195794 3.889001 4.371062 3.574567 7.289336 8.199651 6.232841 5.263978 7.337219 7.267383 7.271867 5.657679 5.764694 4.720806 6.495504 6.719393 6.706768 7.182302 8.027420 6.555475 0.981812 1.553264 0.000000 3.630036 3.917664 4.477487 2.781050 3.087345 3.933656 4.758188 1.821039 3.388346 3.976698 4.896726 4.371026 3.942714 2.770248 3.006822 2.989378 3.627750 3.304945 3.445824 4.183737 3.974941 3.950847 3.844521 4.754541 3.566286 4.663722 4.292395 4.803031 0.000000 4.228782 3.569645 4.470143 3.504549 3.944655 4.876002 5.663718 2.533697 4.288616 3.429339 4.288663 4.374723 4.155833 1.797837 2.146774 2.124851 3.740289 3.432145 3.784356 3.869225 3.553759 3.533447 3.317032 4.190436 3.255083 5.597644 5.264719 5.722026 0.983536 0.000000 3.070448 3.613964 4.355427 3.041443 3.336362 4.122502 5.033581 2.216484 3.676612 3.706213 4.667360 4.047481 3.525612 3.058734 3.083643 3.089626 3.429765 3.368346 3.078013 3.483964 3.389835 3.382260 3.618558 4.572164 3.329534 4.241202 4.061743 4.278614 0.983757 1.555088 0.000000 4.652777 6.422438 7.189783 5.235835 4.930497 4.436746 5.224622 4.772713 4.026591 6.459596 7.381613 6.674033 5.917491 5.844305 5.992893 5.399935 2.803498 3.239558 1.826750 4.783387 5.330325 4.636638 4.683428 5.359975 3.892662 2.714727 3.204729 3.143249 3.944247 4.579628 3.317548 0.000000 4.303947 6.615369 7.067488 4.767472 4.337889 3.684268 4.450395 4.467533 3.434355 6.788094 7.731192 6.618095 5.776600 6.270094 6.390265 5.957546 3.575883 3.816780 2.608547 5.412336 5.849374 5.355692 5.473710 6.209860 4.702406 1.724513 2.265906 2.236705 4.020947 4.808556 3.457511 0.991764 0.000000 5.294399 7.084656 7.925777 6.126293 5.804122 5.214547 5.953812 5.703199 4.861306 7.098065 7.987226 7.341702 6.582783 6.613214 6.730422 6.089031 3.282116 3.865693 2.379775 5.145961 5.809116 5.035556 5.148747 5.724494 4.366170 3.119816 3.795309 3.506883 4.875636 5.463655 4.199033 0.965277 1.562316 0.000000 2.728301 3.746464 4.691916 4.101467 4.335484 4.943147 5.904193 3.563397 4.685800 3.893379 4.801853 4.055043 3.422581 4.198685 3.946461 3.985205 3.776492 4.140287 3.175362 2.748912 2.973966 3.009757 3.905644 4.806127 3.643758 3.975165 4.201087 3.781045 2.777816 3.182009 1.794224 2.753494 3.011883 3.362062 0.000000 3.365163 4.700997 5.616775 4.498965 4.529414 4.752048 5.683597 3.968501 4.431474 4.777689 5.686103 5.011033 4.328148 4.703945 4.614722 4.356046 3.209373 3.661761 2.455593 3.259917 3.689130 3.343033 3.943788 4.778577 3.463738 3.437201 3.786634 3.414003 3.088047 3.592366 2.178384 1.797155 2.188565 2.390348 0.980152 0.000000 3.409635 3.431025 4.821696 4.836210 5.171011 5.852639 6.809458 4.209763 5.521972 3.377540 4.224760 4.104135 3.672515 3.859340 3.523800 3.527249 3.796432 4.273013 3.382248 1.773961 2.125648 2.117564 3.311746 4.169169 3.248528 4.904871 5.157787 4.726178 3.160981 3.274512 2.237108 3.312957 3.778112 3.799992 0.984700 1.592426 0.000000 5.259690 6.628747 6.925518 3.838274 3.366597 2.730749 3.248145 3.279677 1.758913 6.680470 7.607353 6.863490 6.233936 5.019709 5.545542 4.972140 3.342855 2.668035 3.072813 6.245012 6.345234 5.836911 5.172549 5.877954 4.431275 3.811594 3.262140 4.468019 2.744635 3.433861 3.137747 3.523461 3.364728 4.394116 4.348353 4.000936 4.968546 0.000000 5.356523 6.879505 7.330622 4.395474 3.893656 3.053574 3.613002 3.855567 2.179429 6.900236 7.843577 7.149148 6.467566 5.365327 5.852839 5.156698 2.821075 2.325225 2.398782 6.067698 6.312912 5.658596 5.020584 5.688440 4.173644 3.366286 3.032010 4.115408 3.150368 3.844690 3.272399 2.746325 2.656953 3.546170 4.120672 3.575678 4.738525 0.965987 0.000000 4.617336 5.664099 6.061447 3.320645 3.084870 3.020201 3.707310 2.589724 2.168953 5.701118 6.624695 5.982807 5.411071 4.102569 4.580545 4.107016 3.113837 2.513061 2.879196 5.412215 5.436728 5.031091 4.484533 5.266383 3.854701 3.983614 3.494097 4.465838 1.766331 2.462925 2.230782 3.436808 3.391453 4.376061 3.641842 3.464882 4.201334 0.985510 1.544979 0.000000 2.772315 6.394059 5.862005 4.375780 4.164860 4.353622 5.047395 4.740269 4.888169 7.038119 7.849646 5.457698 4.488574 7.748723 7.454202 7.791099 6.883920 7.062908 5.975844 6.559281 6.652700 7.012114 7.875395 8.766098 7.431649 2.790454 3.148159 1.810172 5.450498 6.279962 4.828429 4.435291 3.723337 4.736218 4.040862 4.040671 4.897530 5.862172 5.647149 5.637033 0.000000 1.793608 5.441496 4.887935 3.694688 3.673791 4.251085 5.037487 4.020241 4.710031 6.118140 6.919398 4.481389 3.508509 6.941802 6.593410 7.047209 6.565066 6.718322 5.721056 5.873242 5.864627 6.355423 7.282542 8.201369 6.925385 3.120151 3.317176 2.223404 4.758211 5.532581 4.134279 4.383011 3.782619 4.821649 3.422337 3.631572 4.257638 5.576743 5.465374 5.203460 0.983947 0.000000 0.984966 3.970698 3.188934 1.797796 2.279250 3.707674 4.548692 2.069022 3.976998 4.683223 5.504476 3.064451 2.161559 5.269478 4.943392 5.614801 6.040659 5.968394 5.421467 5.256211 4.950427 5.608182 6.349653 7.314017 6.126628 3.983315 3.699932 3.486738 3.170265 3.855210 2.853216 4.734736 4.306923 5.489861 3.080269 3.636447 3.831075 4.669720 4.911413 4.055089 3.109757 2.223011 0.000000 3.195860 6.568784 6.231179 5.180971 5.036069 5.208470 5.923643 5.454024 5.664717 7.176729 7.950222 5.702402 4.774563 8.077154 7.727309 8.040196 7.072867 7.374631 6.151127 6.447133 6.624487 6.971314 7.968399 8.822296 7.554094 3.283628 3.839945 2.340104 5.960208 6.727673 5.225116 4.530791 3.942979 4.662480 4.123552 4.093058 4.870932 6.475431 6.159529 6.220386 0.965098 1.547027 3.749189 0.000000 0.983910 3.507291 3.571884 3.084358 3.451897 4.473689 5.411365 2.922707 4.540028 4.072617 4.932071 3.029222 2.141514 4.902556 4.496402 5.016480 5.268388 5.432157 4.613092 3.972173 3.841155 4.425216 5.409798 6.351602 5.216103 3.861730 3.921606 3.347392 3.119782 3.691070 2.372807 3.862569 3.670214 4.503868 1.745921 2.425648 2.458817 4.810578 4.800996 4.124555 3.000848 2.122891 1.552174 3.284224 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9378,2.467,-.5001;2.7285,2.5961,.2093;1.2828,4.0638,1.1265;-1.504,1.5994,2.0739;-2.3038,1.0398,2.031;-3.5187,-.3554,1.7614;-4.2598,-.5541,2.3465;-.7696,.9555,1.9852;-2.8665,-1.0863,1.8831;3.4487,1.9214,.1818;4.2775,2.4155,.1957;1.4215,3.7636,.2195;.5699,3.3458,-.042;3.1511,-.4233,1.7058;3.3097,.4154,1.2274;3.2531,-1.1181,1.0244;.6849,-3.4562,-.3862;.4515,-3.5074,.5493;-.0333,-2.93,-.7953;3.002,.05,-1.8463;3.2258,.7335,-1.1812;3.1505,-.8009,-1.385;3.1634,-2.3061,-.3746;3.8156,-3.002,-.5202;2.2786,-2.7419,-.4088;-3.5663,-.6608,-1.0225;-3.6307,-.5469,-.0525;-3.4733,.2503,-1.3762;.3989,-.3165,1.4084;1.3554,-.3774,1.6289;.3806,-.1415,.4405;-1.3139,-2.0083,-1.7159;-2.1518,-1.5529,-1.4435;-1.4802,-2.3637,-2.5978;.3067,.1827,-1.3227;-.1799,-.6181,-1.6099;1.2445,.0939,-1.6096;-1.532,-2.2286,1.7939;-1.6725,-2.6419,.9322;-.7749,-1.6131,1.6553;-3.2704,1.9673,-1.9126;-2.4415,2.2186,-1.4458;-1.2193,2.2207,.4111;-3.0546,2.0176,-2.8519;-.4858,1.6606,-.8369; 0.3234797 0.2421695 0.1940691 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= 510 RedAO= T EigKep= 9.38D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22704711850 -1147.22704712 1 1.143303503299e+03 -5.607297058093e+03 1.868694104486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT19452.700S Thu Jul 18 14:44:48 2024 -19.12877 -19.12849 -19.12840 -19.12822 -19.12690 -19.12513 -19.12417 -19.12244 -19.11779 -19.11732 -19.11636 -19.11312 -19.11309 -19.11308 -19.11182 -1.02938 -1.02369 -1.02297 -1.01999 -1.01584 -1.01479 -1.01205 -1.00897 -1.00566 -1.00537 -0.99973 -0.99621 -0.99281 -0.99209 -0.98618 -0.54277 -0.54156 -0.54126 -0.53838 -0.53584 -0.53534 -0.53323 -0.53028 -0.52826 -0.52738 -0.52548 -0.52454 -0.52070 -0.52031 -0.51614 -0.44758 -0.44105 -0.43246 -0.42601 -0.41974 -0.40837 -0.40508 -0.40034 -0.39856 -0.39398 -0.38718 -0.38041 -0.37919 -0.37213 -0.36401 -0.33219 -0.33072 -0.32817 -0.32747 -0.32600 -0.32476 -0.32394 -0.32289 -0.32170 -0.31861 -0.31762 -0.31581 -0.31518 -0.31300 -0.31246 -0.00287 0.02434 0.02832 0.04260 0.05532 0.06068 0.07048 0.07562 0.07847 0.09247 0.09693 0.10484 0.10744 0.11210 0.11589 0.12536 0.12735 0.13358 0.13661 0.14227 0.14643 0.14839 0.15445 0.15695 0.16229 0.16647 0.16794 0.17304 0.17541 0.17940 0.18844 0.19123 0.19235 0.19822 0.19932 0.20437 0.20720 0.20906 0.21547 0.21958 0.22426 0.22854 0.23020 0.23207 0.23530 0.24084 0.24412 0.24968 0.25301 0.25541 0.25944 0.26319 0.26725 0.27214 0.27311 0.27467 0.27999 0.28069 0.28671 0.28927 0.29187 0.29315 0.29680 0.29819 0.30272 0.30381 0.31279 0.31649 0.31955 0.32530 0.32764 0.33930 0.35339 0.36764 0.37671 0.39686 0.40131 0.41843 0.43155 0.43668 0.44838 0.45013 0.45692 0.47058 0.47280 0.48367 0.50124 0.50594 0.51796 0.52645 0.53227 0.53732 0.54371 0.54721 0.55186 0.55631 0.56014 0.56712 0.57568 0.57997 0.59484 0.60310 0.60413 0.60885 0.61690 0.62410 0.62958 0.63464 0.63849 0.64740 0.66113 0.66295 0.67142 0.67638 0.68663 0.70882 0.70992 0.71944 0.73668 0.76715 0.92967 0.94637 0.95481 0.96994 0.97225 0.97315 0.98036 0.98563 0.98712 0.99279 1.01399 1.01536 1.01725 1.02401 1.02492 1.03207 1.04879 1.05187 1.05580 1.06125 1.06475 1.06841 1.07372 1.07997 1.08449 1.08519 1.09172 1.09504 1.09820 1.10208 1.10767 1.11387 1.11800 1.12952 1.13072 1.13549 1.14126 1.14831 1.15293 1.16600 1.16868 1.18031 1.19256 1.20962 1.22711 1.23533 1.25592 1.26688 1.27397 1.27496 1.28242 1.29255 1.29609 1.30393 1.31278 1.31462 1.32265 1.32524 1.33501 1.34192 1.34808 1.35517 1.36049 1.37168 1.37732 1.38268 1.39398 1.40067 1.40790 1.42433 1.43062 1.43619 1.44410 1.45091 1.46365 1.46789 1.47416 1.48300 1.48678 1.49305 1.50280 1.50664 1.52109 1.52735 1.53918 1.54846 1.56754 1.57065 1.58117 1.59303 1.60397 1.60621 1.60688 1.62630 1.63609 1.64101 1.65487 1.66013 1.67063 1.67843 1.68829 1.69616 1.70027 1.71170 1.72878 1.73418 1.75048 1.75625 1.75678 1.77464 1.78815 1.79812 1.80296 1.81472 1.81682 1.83032 1.83476 1.86083 1.87363 1.90884 2.03124 2.03652 2.03969 2.04563 2.05612 2.06550 2.07512 2.09582 2.17012 2.20547 2.24340 2.24629 2.25725 2.29307 2.31480 2.32268 2.33516 2.33921 2.35360 2.36213 2.37204 2.38299 2.39472 2.40888 2.42535 2.43183 2.44628 2.45016 2.49940 2.55254 2.55878 2.56722 2.57738 2.58899 2.59695 2.60735 2.61992 2.66061 2.68360 2.69351 2.70501 2.71366 2.73184 2.73443 2.73856 2.74561 2.74941 2.76831 2.77259 2.78474 2.78990 2.80336 2.81366 2.82324 2.83632 2.85110 2.86965 2.87682 2.88795 2.94610 3.07134 3.07320 3.07470 3.08249 3.08864 3.09070 3.09293 3.09746 3.10246 3.10444 3.11016 3.11252 3.12343 3.12499 3.13438 3.13711 3.14121 3.14639 3.15339 3.15972 3.16171 3.16587 3.17947 3.18024 3.18673 3.19029 3.19866 3.20277 3.21211 3.22153 3.29953 3.30379 3.30750 3.30869 3.31591 3.31992 3.32654 3.32806 3.33479 3.34906 3.35841 3.36791 3.38259 3.38512 3.40903 3.68829 3.70114 3.70424 3.71036 3.71714 3.72745 3.72768 3.73451 3.74027 3.74646 3.76190 3.76191 3.78848 3.79766 3.81301 3.90494 3.91266 3.91444 3.91832 3.92797 3.92964 3.93510 3.93601 3.94903 3.95789 3.96023 3.96303 3.97811 3.99385 4.00466 4.99724 5.00355 5.00928 5.01117 5.02400 5.03224 5.03421 5.04434 5.05323 5.05985 5.06951 5.07288 5.10982 5.16531 5.24140 5.36953 5.38772 5.39831 5.40880 5.41753 5.42053 5.44035 5.44967 5.46314 5.47077 5.47991 5.50278 5.52424 5.53817 5.58185 5.66592 5.66702 5.66996 5.67336 5.67758 5.68043 5.68366 5.69036 5.69889 5.71700 5.73969 5.76063 5.78178 5.79860 5.81287 49.87595 49.88853 49.89328 49.90225 49.91511 49.91941 49.92476 49.92932 49.93682 49.94450 49.95792 49.95985 49.97041 49.97985 50.00441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.838722 0.436559 0.307745 -0.747480 0.370743 -0.757302 0.354198 0.364821 0.395961 -0.789525 0.348187 -0.731183 0.426223 -0.783771 0.398154 0.391043 -0.666315 0.287439 0.408244 -0.771872 0.393766 0.386794 -0.769454 0.357215 0.400376 -0.766571 0.382781 0.388317 -0.837745 0.447104 0.401713 -0.801943 0.440545 0.342315 -0.873663 0.416387 0.454001 -0.666779 0.298472 0.386835 -0.728746 0.405629 0.412676 0.309702 0.417128 -0.00000 1.5778 -4.8058 -1.5019 5.2764 -101.6210 -102.0596 -109.1738 10.1647 -1.7756 7.7616 2.6638 2.2252 -4.8890 10.1647 -1.7756 7.7616 95.4799 -38.7815 -61.9100 66.4292 -27.6602 49.8382 -75.9076 -4.0940 10.7467 27.4491 -3438.5648 -2618.5366 -1259.1102 159.1966 -349.9464 17.8765 132.8439 98.8999 16.4583 -836.1992 -859.9704 -589.3422 38.9474 71.9929 32.5911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF181 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270471 RMSD=5.980e-09 Dipole=-1.3320098,-1.5685611,0.2733478 Quadrupole=-2.9230155,8.2949056,-5.3718901,-4.5821268,-4.0860394,-3.3607058 PG=C01 [X(H30O15)] 0 1.7756453026 1.8108435967 0.9046403202 0 -1.5080387534 3.4483381016 0.1992727593 0 0.4465207724 4.3607058065 -0.4585835615 0 2.1452773507 1.1783534964 -1.7715835585 0 2.6673413158 0.3534658014 -1.8138960607 0 3.2389519676 -1.4258132732 -1.7644435509 0 3.8873016443 -1.8075127036 -2.3687223759 0 1.2170968677 0.8626810951 -1.793291165 0 2.3679387609 -1.8217493392 -2.0072479502 0 -2.4307688056 3.1080554896 0.1122778156 0 -3.0064209352 3.8802134334 0.1723904252 0 0.1419463813 4.0081919847 0.3870001751 0 0.7505615376 3.2605053898 0.5837247888 0 -2.9426001037 1.0805299133 -1.7682070321 0 -2.802995978 1.8356973605 -1.1618084879 0 -3.3477423803 0.3876061277 -1.2087249521 0 -1.9649760584 -2.9401261238 -0.1758345313 0 -1.7046698367 -2.9400686098 -1.1056559727 0 -1.1307099953 -2.7981276155 0.3179589704 0 -2.8699065609 0.9345791416 1.8146721907 0 -2.7706828606 1.7407587986 1.267132134 0 -3.2985552034 0.2844851533 1.2209662045 0 -3.8130699915 -0.9335836791 -0.0193435482 0 -4.6891993351 -1.3366977405 0.0073503602 0 -3.1649743573 -1.6772682115 -0.0495843639 0 2.9749626476 -2.1294600383 0.9338149258 0 3.14449546 -1.9087444457 -0.0046161997 0 3.2112447184 -1.3154602915 1.4293248588 0 -0.3839884777 0.0712677414 -1.437798198 0 -1.2742427618 0.4175373105 -1.6720783317 0 -0.3672834182 0.0819852146 -0.4542409591 0 0.337455474 -2.5879918456 1.3844249487 0 1.3021471508 -2.4571034862 1.1951273666 0 0.2949832158 -3.1048541482 2.1985563338 0 -0.2973323616 0.0909391047 1.3385962103 0 -0.1726986658 -0.8683949021 1.4962134442 0 -1.215829063 0.3302598294 1.6007487844 0 0.6966312083 -2.3595907675 -2.113231422 0 0.6097216601 -2.9162781518 -1.3285811057 0 0.2227498889 -1.5268781982 -1.8824590271 0 3.6398338606 0.2481209095 2.234463715 0 3.0029248065 0.8654400903 1.8085349674 0 2.0043874157 1.6110403523 -0.0323297914 0 3.3951933547 0.2399314578 3.1680047351 0 1.0289522379 1.2017836082 1.1035742961 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7756,1.8108,.9046;-1.508,3.4483,.1993;.4465,4.3607,-.4586;2.1453,1.1784,-1.7716;2.6673,.3535,-1.8139;3.239,-1.4258,-1.7644;3.8873,-1.8075,-2.3687;1.2171,.8627,-1.7933;2.3679,-1.8217,-2.0072;-2.4308,3.1081,.1123;-3.0064,3.8802,.1724;.1419,4.0082,.387;.7506,3.2605,.5837;-2.9426,1.0805,-1.7682;-2.803,1.8357,-1.1618;-3.3477,.3876,-1.2087;-1.965,-2.9401,-.1758;-1.7047,-2.9401,-1.1057;-1.1307,-2.7981,.318;-2.8699,.9346,1.8147;-2.7707,1.7408,1.2671;-3.2986,.2845,1.221;-3.8131,-.9336,-.0193;-4.6892,-1.3367,.0073;-3.165,-1.6773,-.0496;2.975,-2.1295,.9338;3.1445,-1.9087,-.0046;3.2112,-1.3155,1.4293;-.384,.0713,-1.4378;-1.2742,.4175,-1.6721;-.3673,.082,-.4542;.3375,-2.588,1.3844;1.3021,-2.4571,1.1951;.295,-3.1049,2.1986;-.2973,.0909,1.3386;-.1727,-.8684,1.4962;-1.2158,.3303,1.6007;.6966,-2.3596,-2.1132;.6097,-2.9163,-1.3286;.2228,-1.5269,-1.8825;3.6398,.2481,2.2345;3.0029,.8654,1.8085;2.0044,1.611,-.0323;3.3952,.2399,3.168;1.029,1.2018,1.1036; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF181/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 15-agua/ CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1448.1070678204 45 45 45 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) -0.0492088787 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.736511 0.000000 3.182255 2.255104 0.000000 2.774679 4.731155 3.838894 0.000000 3.210843 5.573588 4.777749 0.977129 0.000000 4.443110 7.081487 6.556428 2.824511 1.869497 0.000000 5.316625 7.957906 7.316729 3.508079 2.542826 0.964989 0.000000 2.913730 4.252328 3.822487 0.980632 1.537184 3.053840 3.819823 0.000000 4.693148 6.904039 6.656798 3.017571 2.204220 0.987109 1.561835 2.928546 0.000000 4.472641 0.987315 3.189641 5.311580 6.106442 7.498252 8.380703 4.688264 7.198817 0.000000 5.261809 1.559612 3.542853 6.133439 6.969567 8.420803 9.291442 5.550451 8.133077 0.964996 0.000000 2.786622 1.752464 0.965424 4.084214 4.957680 6.614270 7.446080 3.975407 6.683987 2.739449 3.158267 0.000000 1.804246 2.298774 1.545732 3.439196 4.227707 5.802376 6.651383 3.408434 5.929449 3.219684 3.829902 0.983945 0.000000 5.471683 3.396389 4.894978 5.088819 5.657044 6.670334 7.439689 4.165473 6.056582 2.812304 3.407084 4.767657 4.891147 0.000000 5.023424 2.475897 4.174872 5.028850 5.704982 6.892442 7.712957 4.184098 6.389855 1.838680 2.449799 3.973818 4.207700 0.978512 0.000000 5.721977 3.838626 5.544787 5.578114 6.045546 6.854331 7.649183 4.626572 6.179636 3.160179 3.771245 5.275690 5.316251 0.978419 1.547875 0.000000 6.142588 6.415760 7.693985 6.033446 5.915180 5.647804 6.351435 5.215659 4.835183 6.072929 6.908176 7.282515 6.811674 4.433630 4.948021 3.748694 0.000000 6.222946 6.523285 7.638562 5.676879 5.519371 5.212136 5.843643 4.844633 4.318524 6.212116 7.060043 7.342775 6.879628 4.258716 4.900756 3.712645 0.965571 0.000000 5.480302 6.258977 7.371538 5.559738 5.376108 5.031262 5.777544 4.834366 4.312823 6.051071 6.938279 6.924623 6.349555 4.762249 5.143791 4.170719 0.979794 1.541511 0.000000 4.814265 3.283776 5.282492 6.170310 6.645699 7.463221 8.407123 5.452171 7.045527 2.795530 3.375276 4.533939 4.475819 3.586587 3.110615 3.109411 4.449085 4.989889 4.381559 0.000000 4.561295 2.377061 4.493619 5.806613 6.402298 7.438638 8.374869 5.102901 7.058219 1.821738 2.414808 3.794640 3.895618 3.111068 2.431010 2.879911 4.964071 5.355059 4.918529 0.979577 0.000000 5.308234 3.776211 5.784640 6.276119 6.693808 7.387611 8.300534 5.459961 6.853229 3.155122 3.756876 5.137951 5.065384 3.113767 2.886079 2.432376 3.758670 4.283852 3.875239 0.979208 1.549682 0.000000 6.294392 4.956027 6.809299 6.559918 6.846360 7.281393 8.098090 5.628147 6.553279 4.273515 4.884679 6.342588 6.227424 2.805868 3.161391 1.837580 2.732426 3.106671 3.284106 2.782661 3.145425 1.812949 0.000000 7.246127 5.749190 7.684603 7.496677 7.764810 8.124209 8.912001 6.554686 7.355072 4.986717 5.484081 7.214704 7.145452 3.470764 3.871535 2.500314 3.166375 3.566090 3.859417 3.425629 3.839075 2.456621 0.964788 0.000000 6.122678 5.392514 7.047504 6.270457 6.422817 6.634323 7.424955 5.356716 5.870813 4.844025 5.564172 6.591721 6.333570 3.257079 3.702566 2.375019 1.746638 2.200555 2.351520 3.222462 3.684035 2.341072 0.986919 1.562847 0.000000 4.118884 7.193656 7.103101 4.353067 3.716109 2.800966 3.441332 4.413628 3.018777 7.571554 8.513101 6.782017 5.841425 7.254137 7.314295 7.134613 5.127523 5.168703 4.205109 6.657833 6.935570 6.728047 6.958162 7.760553 6.234611 0.000000 4.066428 7.098308 6.840406 3.694697 2.935773 1.827331 2.480122 3.820343 2.149684 7.501034 8.448499 6.646714 5.726972 7.007050 7.122682 6.990869 5.215339 5.078417 4.378634 6.896907 7.065802 6.915577 7.025587 7.854563 6.313875 0.978831 0.000000 3.479945 6.817510 6.589898 4.195379 3.687767 3.195794 3.889001 4.371062 3.574567 7.289336 8.199651 6.232841 5.263978 7.337219 7.267383 7.271867 5.657679 5.764694 4.720806 6.495504 6.719393 6.706768 7.182302 8.027420 6.555475 0.981812 1.553264 0.000000 3.630036 3.917664 4.477487 2.781050 3.087345 3.933656 4.758188 1.821039 3.388346 3.976698 4.896726 4.371026 3.942714 2.770248 3.006822 2.989378 3.627750 3.304945 3.445824 4.183737 3.974941 3.950847 3.844521 4.754541 3.566286 4.663722 4.292395 4.803031 0.000000 4.228782 3.569645 4.470143 3.504549 3.944655 4.876002 5.663718 2.533697 4.288616 3.429339 4.288663 4.374723 4.155833 1.797837 2.146774 2.124851 3.740289 3.432145 3.784356 3.869225 3.553759 3.533447 3.317032 4.190436 3.255083 5.597644 5.264719 5.722026 0.983536 0.000000 3.070448 3.613964 4.355427 3.041443 3.336362 4.122502 5.033581 2.216484 3.676612 3.706213 4.667360 4.047481 3.525612 3.058734 3.083643 3.089626 3.429765 3.368346 3.078013 3.483964 3.389835 3.382260 3.618558 4.572164 3.329534 4.241202 4.061743 4.278614 0.983757 1.555088 0.000000 4.652777 6.422438 7.189783 5.235835 4.930497 4.436746 5.224622 4.772713 4.026591 6.459596 7.381613 6.674033 5.917491 5.844305 5.992893 5.399935 2.803498 3.239558 1.826750 4.783387 5.330325 4.636638 4.683428 5.359975 3.892662 2.714727 3.204729 3.143249 3.944247 4.579628 3.317548 0.000000 4.303947 6.615369 7.067488 4.767472 4.337889 3.684268 4.450395 4.467533 3.434355 6.788094 7.731192 6.618095 5.776600 6.270094 6.390265 5.957546 3.575883 3.816780 2.608547 5.412336 5.849374 5.355692 5.473710 6.209860 4.702406 1.724513 2.265906 2.236705 4.020947 4.808556 3.457511 0.991764 0.000000 5.294399 7.084656 7.925777 6.126293 5.804122 5.214547 5.953812 5.703199 4.861306 7.098065 7.987226 7.341702 6.582783 6.613214 6.730422 6.089031 3.282116 3.865693 2.379775 5.145961 5.809116 5.035556 5.148747 5.724494 4.366170 3.119816 3.795309 3.506883 4.875636 5.463655 4.199033 0.965277 1.562316 0.000000 2.728301 3.746464 4.691916 4.101467 4.335484 4.943147 5.904193 3.563397 4.685800 3.893379 4.801853 4.055043 3.422581 4.198685 3.946461 3.985205 3.776492 4.140287 3.175362 2.748912 2.973966 3.009757 3.905644 4.806127 3.643758 3.975165 4.201087 3.781045 2.777816 3.182009 1.794224 2.753494 3.011883 3.362062 0.000000 3.365163 4.700997 5.616775 4.498965 4.529414 4.752048 5.683597 3.968501 4.431474 4.777689 5.686103 5.011033 4.328148 4.703945 4.614722 4.356046 3.209373 3.661761 2.455593 3.259917 3.689130 3.343033 3.943788 4.778577 3.463738 3.437201 3.786634 3.414003 3.088047 3.592366 2.178384 1.797155 2.188565 2.390348 0.980152 0.000000 3.409635 3.431025 4.821696 4.836210 5.171011 5.852639 6.809458 4.209763 5.521972 3.377540 4.224760 4.104135 3.672515 3.859340 3.523800 3.527249 3.796432 4.273013 3.382248 1.773961 2.125648 2.117564 3.311746 4.169169 3.248528 4.904871 5.157787 4.726178 3.160981 3.274512 2.237108 3.312957 3.778112 3.799992 0.984700 1.592426 0.000000 5.259690 6.628747 6.925518 3.838274 3.366597 2.730749 3.248145 3.279677 1.758913 6.680470 7.607353 6.863490 6.233936 5.019709 5.545542 4.972140 3.342855 2.668035 3.072813 6.245012 6.345234 5.836911 5.172549 5.877954 4.431275 3.811594 3.262140 4.468019 2.744635 3.433861 3.137747 3.523461 3.364728 4.394116 4.348353 4.000936 4.968546 0.000000 5.356523 6.879505 7.330622 4.395474 3.893656 3.053574 3.613002 3.855567 2.179429 6.900236 7.843577 7.149148 6.467566 5.365327 5.852839 5.156698 2.821075 2.325225 2.398782 6.067698 6.312912 5.658596 5.020584 5.688440 4.173644 3.366286 3.032010 4.115408 3.150368 3.844690 3.272399 2.746325 2.656953 3.546170 4.120672 3.575678 4.738525 0.965987 0.000000 4.617336 5.664099 6.061447 3.320645 3.084870 3.020201 3.707310 2.589724 2.168953 5.701118 6.624695 5.982807 5.411071 4.102569 4.580545 4.107016 3.113837 2.513061 2.879196 5.412215 5.436728 5.031091 4.484533 5.266383 3.854701 3.983614 3.494097 4.465838 1.766331 2.462925 2.230782 3.436808 3.391453 4.376061 3.641842 3.464882 4.201334 0.985510 1.544979 0.000000 2.772315 6.394059 5.862005 4.375780 4.164860 4.353622 5.047395 4.740269 4.888169 7.038119 7.849646 5.457698 4.488574 7.748723 7.454202 7.791099 6.883920 7.062908 5.975844 6.559281 6.652700 7.012114 7.875395 8.766098 7.431649 2.790454 3.148159 1.810172 5.450498 6.279962 4.828429 4.435291 3.723337 4.736218 4.040862 4.040671 4.897530 5.862172 5.647149 5.637033 0.000000 1.793608 5.441496 4.887935 3.694688 3.673791 4.251085 5.037487 4.020241 4.710031 6.118140 6.919398 4.481389 3.508509 6.941802 6.593410 7.047209 6.565066 6.718322 5.721056 5.873242 5.864627 6.355423 7.282542 8.201369 6.925385 3.120151 3.317176 2.223404 4.758211 5.532581 4.134279 4.383011 3.782619 4.821649 3.422337 3.631572 4.257638 5.576743 5.465374 5.203460 0.983947 0.000000 0.984966 3.970698 3.188934 1.797796 2.279250 3.707674 4.548692 2.069022 3.976998 4.683223 5.504476 3.064451 2.161559 5.269478 4.943392 5.614801 6.040659 5.968394 5.421467 5.256211 4.950427 5.608182 6.349653 7.314017 6.126628 3.983315 3.699932 3.486738 3.170265 3.855210 2.853216 4.734736 4.306923 5.489861 3.080269 3.636447 3.831075 4.669720 4.911413 4.055089 3.109757 2.223011 0.000000 3.195860 6.568784 6.231179 5.180971 5.036069 5.208470 5.923643 5.454024 5.664717 7.176729 7.950222 5.702402 4.774563 8.077154 7.727309 8.040196 7.072867 7.374631 6.151127 6.447133 6.624487 6.971314 7.968399 8.822296 7.554094 3.283628 3.839945 2.340104 5.960208 6.727673 5.225116 4.530791 3.942979 4.662480 4.123552 4.093058 4.870932 6.475431 6.159529 6.220386 0.965098 1.547027 3.749189 0.000000 0.983910 3.507291 3.571884 3.084358 3.451897 4.473689 5.411365 2.922707 4.540028 4.072617 4.932071 3.029222 2.141514 4.902556 4.496402 5.016480 5.268388 5.432157 4.613092 3.972173 3.841155 4.425216 5.409798 6.351602 5.216103 3.861730 3.921606 3.347392 3.119782 3.691070 2.372807 3.862569 3.670214 4.503868 1.745921 2.425648 2.458817 4.810578 4.800996 4.124555 3.000848 2.122891 1.552174 3.284224 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9378,2.467,-.5001;2.7285,2.5961,.2093;1.2828,4.0638,1.1265;-1.504,1.5994,2.0739;-2.3038,1.0398,2.031;-3.5187,-.3554,1.7614;-4.2598,-.5541,2.3465;-.7696,.9555,1.9852;-2.8665,-1.0863,1.8831;3.4487,1.9214,.1818;4.2775,2.4155,.1957;1.4215,3.7636,.2195;.5699,3.3458,-.042;3.1511,-.4233,1.7058;3.3097,.4154,1.2274;3.2531,-1.1181,1.0244;.6849,-3.4562,-.3862;.4515,-3.5074,.5493;-.0333,-2.93,-.7953;3.002,.05,-1.8463;3.2258,.7335,-1.1812;3.1505,-.8009,-1.385;3.1634,-2.3061,-.3746;3.8156,-3.002,-.5202;2.2786,-2.7419,-.4088;-3.5663,-.6608,-1.0225;-3.6307,-.5469,-.0525;-3.4733,.2503,-1.3762;.3989,-.3165,1.4084;1.3554,-.3774,1.6289;.3806,-.1415,.4405;-1.3139,-2.0083,-1.7159;-2.1518,-1.5529,-1.4435;-1.4802,-2.3637,-2.5978;.3067,.1827,-1.3227;-.1799,-.6181,-1.6099;1.2445,.0939,-1.6096;-1.532,-2.2286,1.7939;-1.6725,-2.6419,.9322;-.7749,-1.6131,1.6553;-3.2704,1.9673,-1.9126;-2.4415,2.2186,-1.4458;-1.2193,2.2207,.4111;-3.0546,2.0176,-2.8519;-.4858,1.6606,-.8369; 0.3234797 0.2421695 0.1940691 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= 855 RedAO= T EigKep= 5.34D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23872961543 -1147.26704356061 -0.028313945174 -1147.26715711775 -0.000113557138 -1147.26717796597 -0.000020848227 -1147.26718911831 -0.000011152336 -1147.26718920014 -0.000000081835 -1147.26718923495 -0.000000034809 -1147.26718923533 -0.000000000376 -1147.26718923537 -0.000000000043 -1147.26718924 9 1.143198829920e+03 -5.607687701034e+03 1.869149278689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. PT4326.800S Thu Jul 18 14:49:34 2024 -19.12853 -19.12825 -19.12802 -19.12796 -19.12676 -19.12496 -19.12398 -19.12224 -19.11757 -19.11691 -19.11592 -19.11308 -19.11301 -19.11294 -19.11178 -1.02843 -1.02275 -1.02206 -1.01904 -1.01493 -1.01381 -1.01103 -1.00793 -1.00459 -1.00438 -0.99869 -0.99514 -0.99177 -0.99106 -0.98511 -0.54173 -0.54046 -0.54026 -0.53739 -0.53489 -0.53419 -0.53211 -0.52918 -0.52725 -0.52631 -0.52436 -0.52345 -0.51965 -0.51926 -0.51508 -0.44764 -0.44099 -0.43247 -0.42595 -0.41973 -0.40854 -0.40506 -0.40050 -0.39857 -0.39422 -0.38727 -0.38045 -0.37924 -0.37229 -0.36421 -0.33245 -0.33102 -0.32839 -0.32769 -0.32625 -0.32494 -0.32413 -0.32312 -0.32187 -0.31872 -0.31770 -0.31606 -0.31539 -0.31319 -0.31264 -0.00360 0.02325 0.02717 0.04101 0.05385 0.05925 0.06882 0.07455 0.07704 0.09146 0.09596 0.10354 0.10584 0.11088 0.11443 0.12386 0.12590 0.13171 0.13523 0.14055 0.14502 0.14660 0.15273 0.15544 0.16039 0.16449 0.16616 0.17050 0.17300 0.17718 0.18540 0.18840 0.19004 0.19574 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0.88433 0.88581 0.89452 0.89634 0.90374 0.90466 0.90989 0.91292 0.92427 0.92951 0.93332 0.93641 0.94269 0.94454 0.95163 0.95479 0.95906 0.96209 0.97689 0.97873 0.98058 0.98539 0.99131 0.99425 0.99717 1.00228 1.00763 1.01420 1.01961 1.02120 1.02349 1.02743 1.03099 1.03948 1.04106 1.04935 1.05209 1.05893 1.06105 1.06688 1.07016 1.07399 1.07790 1.08311 1.08641 1.09528 1.09544 1.10137 1.10643 1.10768 1.11460 1.11787 1.12471 1.12879 1.12972 1.13239 1.13539 1.13934 1.14968 1.15805 1.16660 1.16901 1.17205 1.17510 1.18480 1.18869 1.19620 1.19968 1.20715 1.21120 1.22329 1.22750 1.23325 1.24117 1.24344 1.24954 1.25804 1.26297 1.26762 1.28222 1.28981 1.29100 1.29951 1.30259 1.30495 1.31786 1.32238 1.33168 1.33665 1.33735 1.34668 1.35760 1.36142 1.37673 1.38411 1.39217 1.39991 1.40211 1.41424 1.42268 1.42442 1.42917 1.43819 1.44706 1.45167 1.45916 1.46397 1.46701 1.47671 1.47990 1.49255 1.50024 1.50978 1.52367 1.52450 1.52717 1.53621 1.54537 1.55420 1.55669 1.56492 1.57132 1.57633 1.58037 1.58485 1.59213 1.60290 1.61195 1.61661 1.62763 1.63721 1.64128 1.65059 1.66134 1.66500 1.68151 1.69737 1.71454 1.72175 1.73913 1.74393 1.76189 1.77856 1.79167 1.79588 1.81714 1.82993 1.84072 1.85893 1.86574 1.88711 1.89267 1.92259 1.94513 1.95634 1.96262 1.98260 2.01226 2.02285 2.04582 2.05954 2.06906 2.08801 2.10428 2.11226 2.12519 2.15953 2.18797 2.19432 2.19899 2.20758 2.22227 2.22814 2.24918 2.26092 2.28944 2.29612 2.30433 2.31737 2.33393 2.33873 2.36939 2.37885 2.38837 2.41213 2.48076 2.70119 2.70791 2.71447 2.72849 2.73991 2.75048 2.75400 2.76313 2.77013 2.77698 2.78840 2.79606 2.80051 2.81437 2.82424 2.83427 2.84797 2.86579 2.87729 2.88911 2.89934 2.93595 2.94027 2.97391 2.99263 3.01326 3.03460 3.05234 3.07133 3.10699 3.11381 3.12264 3.13186 3.14900 3.15980 3.16429 3.17294 3.18121 3.19683 3.20374 3.21030 3.21591 3.23515 3.25091 3.25634 3.26552 3.27923 3.28274 3.29003 3.29946 3.31488 3.31640 3.32189 3.32826 3.33823 3.34300 3.34552 3.36061 3.36535 3.36944 3.37842 3.38288 3.39442 3.40355 3.41125 3.41387 3.41795 3.41924 3.42610 3.42851 3.43366 3.44145 3.45251 3.45775 3.46753 3.47615 3.48298 3.48918 3.49068 3.49640 3.50361 3.51396 3.51611 3.52554 3.53247 3.53360 3.54017 3.54273 3.54409 3.55684 3.56732 3.57620 3.58188 3.58470 3.59471 3.60010 3.60420 3.61737 3.62446 3.63283 3.65551 3.66080 3.69929 3.71664 3.79546 3.80044 3.82807 3.83743 3.84626 3.84951 3.87751 3.89702 3.90609 3.92041 3.92467 3.96988 3.98020 3.99423 4.00683 4.01167 4.01600 4.02773 4.03548 4.05207 4.06937 4.08200 4.08818 4.10041 4.12490 4.13145 4.13650 4.14747 4.14967 4.15661 4.16437 4.17282 4.19200 4.20028 4.20443 4.21284 4.22628 4.23397 4.24674 4.25380 4.25982 4.26763 4.28328 4.28550 4.30017 4.30627 4.30919 4.33332 4.34089 4.35126 4.35971 4.37033 4.37637 4.38227 4.38365 4.40436 4.40777 4.42253 4.43958 4.47482 4.53159 4.63507 4.64230 4.64989 4.65167 4.65571 4.66145 4.68007 4.68099 4.70920 4.74720 4.76625 4.77663 4.79565 4.81934 4.82437 4.82732 4.84692 4.85178 4.86340 4.86781 4.87860 4.89315 4.90052 4.90498 4.90880 4.93458 4.93585 4.94256 4.95551 4.97066 5.03759 5.03910 5.04383 5.04681 5.04858 5.06300 5.08623 5.09672 5.09995 5.13277 5.14535 5.15748 5.15973 5.16199 5.16527 5.17052 5.19369 5.19997 5.21277 5.21938 5.22449 5.24138 5.24374 5.25001 5.26275 5.27468 5.27557 5.27985 5.28608 5.28789 5.29034 5.29539 5.29972 5.30849 5.31952 5.32200 5.32563 5.33602 5.33836 5.34821 5.35279 5.35483 5.36302 5.37308 5.37568 5.38083 5.39815 5.40548 5.40894 5.41328 5.41473 5.41870 5.42614 5.42702 5.43706 5.43785 5.44739 5.45396 5.45884 5.46265 5.46859 5.47911 5.48638 5.49116 5.49391 5.49682 5.52343 5.53085 5.54297 5.55482 5.56381 5.56713 5.57212 5.57400 5.57867 5.58108 5.58335 5.58523 5.58932 5.59171 5.59808 5.60035 5.60616 5.60811 5.61498 5.61745 5.62614 5.62903 5.63508 5.64269 5.64538 5.66289 5.66718 5.68062 5.69251 5.69586 5.71407 5.71859 5.72683 5.72781 5.74717 5.75691 5.75991 5.77815 5.79626 5.81040 5.81484 5.83489 5.86637 5.88577 5.90497 5.90945 5.91527 5.94296 5.95072 5.96021 5.98640 6.00286 6.01187 6.01863 6.93614 6.95242 6.95484 6.96862 6.96967 6.97784 6.98339 6.98700 7.00296 7.00493 7.01293 7.01420 7.02000 7.02166 7.02730 7.03123 7.03194 7.03910 7.04657 7.05639 7.06762 7.07405 7.08694 7.10210 7.10949 7.11752 7.13384 7.14840 7.15007 7.20005 14.36656 14.37558 14.37682 14.38028 14.38172 14.38466 14.38571 14.38931 14.39234 14.39453 14.39543 14.39666 14.40091 14.40511 14.40796 14.40984 14.41227 14.41515 14.41994 14.42113 14.42433 14.42905 14.43367 14.43476 14.43788 14.44301 14.44618 14.44777 14.45317 14.45610 14.45856 14.46138 14.46528 14.46993 14.47774 14.48304 14.49126 14.50037 14.51312 14.52825 14.53021 14.53613 14.54824 14.55579 14.63172 14.65937 14.66654 14.66902 14.67698 14.67773 14.68323 14.68853 14.69301 14.70526 14.70667 14.71064 14.72097 14.72645 14.75909 14.79727 15.05828 15.06197 15.06530 15.06915 15.07117 15.07271 15.07506 15.07737 15.07922 15.08178 15.08386 15.08695 15.08871 15.08975 15.09907 50.01444 50.01989 50.02666 50.03087 50.03762 50.04014 50.05578 50.05647 50.06664 50.07304 50.09197 50.10063 50.10671 50.12944 50.14957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.906043 0.490696 0.287080 -0.841064 0.389182 -0.765460 0.308136 0.422720 0.466633 -0.776916 0.298842 -0.776561 0.483545 -0.867451 0.432085 0.412981 -0.699850 0.277760 0.439603 -0.875194 0.439838 0.424014 -0.761159 0.309840 0.461249 -0.852007 0.423850 0.436909 -0.912041 0.472686 0.484484 -0.808749 0.497447 0.297092 -0.904997 0.434216 0.470664 -0.748988 0.286141 0.457374 -0.777222 0.474934 0.435869 0.289307 0.468526 -0.00000 1.4778 -4.6472 -1.4758 5.0949 -100.2649 -100.4952 -107.6574 9.8161 -1.7980 7.6298 2.5409 2.3106 -4.8516 9.8161 -1.7980 7.6298 90.1430 -37.5492 -60.0687 65.5013 -26.0468 48.4726 -73.5625 -4.6661 10.1471 26.4064 -3408.5742 -2589.3618 -1245.7421 152.3670 -340.1885 17.7377 131.2366 96.8565 15.7940 -827.2961 -847.0341 -582.5174 37.7121 68.0550 31.9419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF181 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2671892 RMSD=3.122e-09 Dipole=-1.2713167,-1.5254185,0.2736017 Quadrupole=-2.8126453,8.1241632,-5.3115179,-4.3574332,-4.0247837,-3.2774837 PG=C01 [X(H30O15)] 0 1.7756453026 1.8108435967 0.9046403202 0 -1.5080387534 3.4483381016 0.1992727593 0 0.4465207724 4.3607058065 -0.4585835615 0 2.1452773507 1.1783534964 -1.7715835585 0 2.6673413158 0.3534658014 -1.8138960607 0 3.2389519676 -1.4258132732 -1.7644435509 0 3.8873016443 -1.8075127036 -2.3687223759 0 1.2170968677 0.8626810951 -1.793291165 0 2.3679387609 -1.8217493392 -2.0072479502 0 -2.4307688056 3.1080554896 0.1122778156 0 -3.0064209352 3.8802134334 0.1723904252 0 0.1419463813 4.0081919847 0.3870001751 0 0.7505615376 3.2605053898 0.5837247888 0 -2.9426001037 1.0805299133 -1.7682070321 0 -2.802995978 1.8356973605 -1.1618084879 0 -3.3477423803 0.3876061277 -1.2087249521 0 -1.9649760584 -2.9401261238 -0.1758345313 0 -1.7046698367 -2.9400686098 -1.1056559727 0 -1.1307099953 -2.7981276155 0.3179589704 0 -2.8699065609 0.9345791416 1.8146721907 0 -2.7706828606 1.7407587986 1.267132134 0 -3.2985552034 0.2844851533 1.2209662045 0 -3.8130699915 -0.9335836791 -0.0193435482 0 -4.6891993351 -1.3366977405 0.0073503602 0 -3.1649743573 -1.6772682115 -0.0495843639 0 2.9749626476 -2.1294600383 0.9338149258 0 3.14449546 -1.9087444457 -0.0046161997 0 3.2112447184 -1.3154602915 1.4293248588 0 -0.3839884777 0.0712677414 -1.437798198 0 -1.2742427618 0.4175373105 -1.6720783317 0 -0.3672834182 0.0819852146 -0.4542409591 0 0.337455474 -2.5879918456 1.3844249487 0 1.3021471508 -2.4571034862 1.1951273666 0 0.2949832158 -3.1048541482 2.1985563338 0 -0.2973323616 0.0909391047 1.3385962103 0 -0.1726986658 -0.8683949021 1.4962134442 0 -1.215829063 0.3302598294 1.6007487844 0 0.6966312083 -2.3595907675 -2.113231422 0 0.6097216601 -2.9162781518 -1.3285811057 0 0.2227498889 -1.5268781982 -1.8824590271 0 3.6398338606 0.2481209095 2.234463715 0 3.0029248065 0.8654400903 1.8085349674 0 2.0043874157 1.6110403523 -0.0323297914 0 3.3951933547 0.2399314578 3.1680047351 0 1.0289522379 1.2017836082 1.1035742961