Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF24 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4173,3.9054,-.9752;-.4432,.9061,2.8354;1.8776,-2.7685,-.1348;-1.9192,1.2162,-.0147;-1.0888,1.4906,.4307;.4553,2.0824,1.1195;1.0868,1.4239,.7879;-2.2363,.4486,.5028;.5153,2.8233,.4845;-.5782,.0593,3.2784;.2653,-.425,3.1134;2.1211,-2.2643,-.934;1.2811,-2.2231,-1.4382;2.3671,.2022,.0232;2.2902,-.7234,-.337;3.3106,.3634,.1282;-2.2259,3.5229,-1.593;-2.334,2.7638,-.9937;-2.1301,3.1144,-2.4595;1.7694,-1.1826,2.714;1.5071,-2.0378,2.3163;2.0414,-.6512,1.9521;-1.3986,-3.2034,.3059;-1.1284,-2.8411,-.5602;-1.7845,-2.441,.7835;1.5919,1.7006,-2.2922;1.2725,2.5396,-1.9152;1.916,1.2025,-1.5204;-2.3802,-.9759,1.5969;-3.2159,-1.0622,2.0667;-1.7275,-.6462,2.2675;1.031,-3.4472,1.3604;1.1815,-4.3571,1.6341;.0992,-3.406,1.0195;-.8539,.4299,-2.4398;-1.2611,.6908,-1.5869;.0222,.873,-2.4398;-.3714,-2.131,-2.0624;-.5681,-1.1695,-2.2323;-.5343,3.8654,-1.2227;-.5369,-2.5873,-2.8933;.6468,4.839,-.9398; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520717/Gau-2689159.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520717/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 5 6 6 7 8 10 10 11 12 12 13 14 14 14 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 9 27 40 42 10 12 32 5 8 18 36 6 7 9 14 29 11 31 20 13 15 38 15 16 28 18 19 40 21 22 32 24 25 34 38 29 27 28 37 30 31 33 34 36 37 39 39 41 1.8197 1.8657 0.9841 0.962 0.9652 0.9758 1.8474 0.9814 0.9786 1.8777 1.7835 1.7913 0.9707 0.9776 1.9279 1.8019 0.9866 1.6853 1.7308 0.9805 1.6612 1.7689 0.9961 0.963 1.8939 0.9732 0.9628 1.7652 0.979 0.9679 1.7682 0.9769 0.9788 1.6715 1.8259 1.7784 0.9736 0.9741 1.7806 0.9626 0.9922 0.962 0.9931 0.9805 0.9818 1.6379 0.9961 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 27 27 40 5 5 5 8 8 18 5 5 7 2 2 11 3 3 13 7 7 7 15 15 16 18 18 19 4 11 11 21 24 24 25 27 27 28 8 8 8 25 25 30 3 3 3 21 21 33 36 36 37 13 13 13 24 24 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 18 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 27 40 42 40 42 42 8 18 36 18 36 36 7 9 9 11 31 31 13 15 15 15 16 28 16 28 28 19 40 40 17 21 22 22 25 34 34 28 37 37 25 30 31 30 31 31 21 33 34 33 34 34 37 39 39 24 39 41 39 41 41 86.7975 103.2762 122.3252 106.665 128.2886 106.2262 104.6869 101.135 99.8022 148.2823 110.774 82.2225 101.845 93.0686 104.6194 103.552 100.8028 106.1021 103.2459 102.1394 103.4764 132.9184 120.0876 80.2334 105.7059 100.2376 103.5221 103.5494 97.3895 100.1287 159.958 104.0848 100.6971 103.596 104.6459 100.111 103.8522 104.0596 98.2454 96.9676 110.2945 115.8785 95.4569 116.116 111.2616 105.7238 91.2202 120.4017 97.8693 123.9154 113.9026 106.4773 104.5103 102.8321 106.5599 94.401 107.1547 116.1467 115.7143 117.0449 106.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 4 6 4 1 10 12 12 20 23 23 1 14 10 23 4 26 35 1 12 4 6 4 1 10 12 12 20 23 23 1 14 10 23 4 26 35 1 3 5 7 8 9 11 13 15 21 24 25 27 28 31 34 36 37 39 40 3 5 7 8 9 11 13 15 21 24 25 27 28 31 34 36 37 39 40 32 6 14 29 6 20 38 14 32 38 29 26 26 29 32 35 35 38 17 32 6 14 29 6 20 38 14 32 38 29 26 26 29 32 35 35 38 17 4 3 10 2 4 1 1 4 4 2 14 2 4 1 1 1 2 2 2 4 3 10 2 4 1 1 4 4 2 14 2 4 1 1 1 2 2 2 -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 -2 165.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4525 184.0894 167.8333 167.6018 175.1877 178.1044 178.5981 173.7789 175.6083 175.5264 168.851 174.4861 173.2728 174.1698 177.1864 175.203 177.3347 172.814 177.2059 175.1161 179.3141 188.5208 172.3287 180.1756 190.21 179.7763 173.6244 172.159 178.8832 174.1013 181.2427 180.3457 184.0148 178.4639 179.2494 181.1953 185.6851 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 27 27 40 40 42 42 9 9 27 27 42 42 9 9 40 40 42 42 8 8 18 18 36 36 5 5 5 18 18 18 36 36 36 5 5 8 8 18 18 5 5 5 9 9 9 2 2 31 31 2 2 2 11 11 11 3 3 3 13 13 13 13 13 13 15 15 15 5 8 36 3 3 3 15 15 15 7 7 15 15 16 16 19 40 11 11 11 22 22 22 24 24 24 34 34 34 24 24 24 25 25 25 25 25 25 34 34 34 27 27 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 35 35 35 35 35 35 6 6 6 6 6 6 17 17 17 17 17 17 26 26 26 26 26 26 6 6 6 6 6 6 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 20 20 20 20 29 29 29 29 29 29 14 14 14 14 14 14 32 32 32 32 32 32 18 18 18 38 38 38 38 38 38 26 26 26 26 26 26 18 18 32 32 32 32 32 32 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 38 38 38 38 38 38 5 7 5 7 5 7 18 19 18 19 18 19 28 37 28 37 28 37 7 9 7 9 7 9 25 30 31 25 30 31 25 30 31 37 39 37 39 37 39 15 16 28 15 16 28 21 22 21 22 8 25 30 8 25 30 7 16 28 7 16 28 21 33 34 21 33 34 17 17 17 24 39 41 24 39 41 27 37 27 37 27 37 4 4 3 33 34 3 33 34 8 30 31 8 30 31 3 21 33 3 21 33 13 39 41 13 39 41 36 39 36 39 13 24 41 13 24 41 -87.1342 13.9946 18.7548 119.8837 138.3113 -120.5599 -12.2294 -116.7864 76.463 -28.094 -142.328 113.115 -16.5997 80.8168 -118.6782 -21.2617 112.1613 -150.4222 77.3675 -177.3875 -120.7397 -15.4946 -37.5061 67.7389 -97.4584 124.5872 15.6037 124.9556 -12.9987 -121.9822 5.1411 -132.8132 118.2032 -18.7601 91.9323 -128.3902 -17.6977 81.3709 -167.9367 -22.1615 170.8919 71.524 -117.9483 75.1051 -24.2628 -126.8933 -20.2142 -22.3094 84.3696 4.0774 116.6753 -113.7552 -102.7722 9.8258 139.3953 -65.4173 101.2189 -151.2863 41.4152 -151.9486 -44.4538 -118.5315 108.557 -4.5667 -13.9802 -146.8917 99.9846 50.4627 -165.4437 -48.0623 8.0466 125.4657 -114.1125 -96.0583 21.3608 141.7826 23.8771 -75.4504 155.9594 56.6318 -94.5617 166.1108 68.4208 -33.9163 116.3659 -115.9115 18.4849 13.1528 140.8754 -84.7281 -0.1446 134.5401 -103.8433 103.325 -121.9903 -0.3737 0.7563 93.6279 -123.5149 -106.4309 -13.5593 129.2979 103.8038 -6.1324 -134.9921 -1.8576 -111.7938 119.3466 -41.5426 -148.8668 63.483 -43.8412 -92.2934 10.3561 142.8162 16.8665 119.516 -108.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1296.4806820627 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 37 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00122 0.00260 0.00272 0.00284 0.00296 0.00322 0.00336 0.00445 0.00464 0.00514 0.00541 0.00583 0.00598 0.00737 0.00900 0.01048 0.01074 0.01277 0.01328 0.01435 0.01573 0.01745 0.02073 0.02143 0.02452 0.02552 0.02781 0.02898 0.02994 0.03056 0.03063 0.03227 0.03289 0.03367 0.03580 0.03744 0.03838 0.03933 0.04132 0.04155 0.04302 0.04333 0.04439 0.04625 0.04685 0.04725 0.04866 0.04917 0.05079 0.05129 0.05134 0.05232 0.05378 0.05412 0.05471 0.05645 0.05674 0.05720 0.05905 0.05920 0.06017 0.06083 0.06242 0.06362 0.06373 0.06448 0.06472 0.06625 0.06687 0.06856 0.06981 0.06986 0.07107 0.07235 0.07369 0.07611 0.07721 0.07772 0.07974 0.08090 0.08379 0.08647 0.08921 0.09094 0.09330 0.09530 0.09902 0.10384 0.12881 0.14938 0.28884 0.39700 0.41876 0.43195 0.43680 0.44633 0.46657 0.47309 0.48055 0.48324 0.48660 0.48994 0.49445 0.50010 0.50417 0.50483 0.50658 0.51285 0.51485 0.53109 0.54170 0.54680 0.54820 0.54954 0.55023 0.55052 0.55368 0.56156 0.67883 -1.53821854e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 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1.94263 2.21615 1.86253 1.82919 1.77890 1.75919 2.47783 2.03202 1.46569 1.83994 1.62361 1.84139 1.79379 1.78177 1.85476 1.81220 1.80138 1.84861 2.29389 2.13185 1.31726 1.85344 1.73558 1.79849 1.83087 1.70482 1.89117 2.87637 1.86248 1.73835 1.81727 1.84623 1.78781 1.87102 1.82559 1.71515 1.74805 1.78568 2.11911 1.62926 2.08227 1.93998 1.85518 1.52118 2.16469 1.66645 2.22176 1.94387 1.86333 1.81237 1.77571 1.85998 1.56934 1.88521 2.08242 1.99351 2.06568 1.85687 2.90467 3.19422 3.15784 2.86540 2.92740 2.98828 3.09871 3.10020 3.03544 3.13607 3.10637 3.01074 3.07639 2.97972 2.99990 3.06352 3.03237 3.04008 2.97041 3.10287 3.04134 3.10109 3.29614 3.04071 3.14593 3.27271 3.08141 3.06041 3.01036 3.16526 3.04212 3.17049 3.09821 3.21994 3.06119 3.11614 3.15665 3.23542 -1.53922 0.28809 0.37774 2.20504 2.50172 -1.95416 -0.37869 -2.24974 1.05273 -0.81832 -2.69347 1.71866 -0.27723 1.48804 -2.02729 -0.26201 1.91741 -2.60050 1.45749 -2.96922 -2.15691 -0.30044 -0.67123 1.18524 -1.67316 2.16767 0.26732 2.45462 0.01226 -1.88810 0.13996 -2.30240 2.08043 -0.31468 1.59569 -2.26304 -0.35267 1.45242 -2.92040 -0.30308 2.93248 1.25752 -1.99721 1.23835 -0.43661 -2.11214 -0.24255 -0.27985 1.58975 -0.01650 1.76844 -2.16263 -1.86852 -0.08359 2.26853 -1.21826 1.79066 -2.61397 0.67059 -2.60368 -0.72512 -2.06803 1.84568 -0.12522 -0.19086 -2.56034 1.75195 0.43833 2.77598 -1.30350 0.22539 2.22661 -1.90613 -1.63193 0.36929 2.51973 0.38741 -1.36833 2.66773 0.91199 -1.70640 2.82105 1.86633 -0.07779 2.00490 -1.98809 0.36395 0.20835 2.49855 -1.43259 0.00486 2.40983 -1.71095 1.89282 -1.98540 0.17700 0.04460 1.56379 -2.17497 -1.87125 -0.35206 2.19237 1.82332 -0.07599 -2.32320 -0.11562 -2.01492 2.02105 -0.73444 -2.57740 1.11565 -0.72731 -1.59966 0.08138 2.41152 0.27865 1.95969 -1.99335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001179 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.163851e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 5 6 6 7 8 10 10 11 12 12 13 14 14 14 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 9 27 40 42 10 12 32 5 8 18 36 6 7 9 14 29 11 31 20 13 15 38 15 16 28 18 19 40 21 22 32 24 25 34 38 29 27 28 37 30 31 33 34 36 37 39 39 41 1.8204 1.8481 0.9854 0.9647 0.9733 0.9783 1.8511 0.9827 0.9786 1.8056 1.7976 1.8108 0.9758 0.9797 1.8669 1.8363 0.985 1.7394 1.7828 0.9815 1.7031 1.7976 0.9945 0.9657 1.8887 0.9801 0.9653 1.7802 0.9797 0.9752 1.8027 0.9794 0.9802 1.7251 1.8305 1.8027 0.9774 0.9772 1.814 0.9651 0.9901 0.9646 0.9906 0.9818 0.9827 1.7053 0.9923 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 27 27 40 5 5 5 8 8 18 5 5 7 2 2 11 3 3 13 7 7 7 15 15 16 18 18 19 4 11 11 21 24 24 25 27 27 28 8 8 8 25 25 30 3 3 3 21 21 33 36 36 37 13 13 13 24 24 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 18 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 27 40 42 40 42 42 8 18 36 18 36 36 7 9 9 11 31 31 13 15 15 15 16 28 16 28 28 19 40 40 17 21 22 22 25 34 34 28 37 37 25 30 31 30 31 31 21 33 34 33 34 34 37 39 39 24 39 41 39 41 41 80.3218 103.4253 124.6717 111.3112 126.9579 106.714 104.7999 101.9359 100.803 141.9351 116.4617 83.9732 105.4195 93.0259 105.5056 102.7736 102.0941 106.2629 103.8297 103.2077 105.9239 131.4298 122.1456 75.471 106.1945 99.4528 103.0417 104.9025 97.6836 108.3457 164.7907 106.7121 99.5861 104.1195 105.7826 102.432 107.2128 104.5988 98.2599 100.1548 102.283 121.4339 93.3388 119.3041 111.1657 106.3046 87.1606 124.0288 95.4859 127.2877 111.3761 106.7643 103.839 101.725 106.5721 89.9242 108.015 119.3147 114.2243 118.3428 106.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 12 4 6 4 1 10 12 12 20 23 23 1 14 10 23 4 26 35 1 12 4 6 4 1 10 12 12 20 23 23 1 14 10 23 4 26 35 3 5 7 8 9 11 13 15 21 24 25 27 28 31 34 36 37 39 40 3 5 7 8 9 11 13 15 21 24 25 27 28 31 34 36 37 39 32 6 14 29 6 20 38 14 32 38 29 26 26 29 32 35 35 38 17 32 6 14 29 6 20 38 14 32 38 29 26 26 29 32 35 35 38 4 3 10 2 4 1 1 4 4 2 14 2 4 1 1 1 2 2 2 4 3 10 2 4 1 1 4 4 2 14 2 4 1 1 1 2 2 -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 -2 166.4325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0279 180.9218 164.1836 167.7258 171.2125 177.5376 177.6256 173.9415 179.6962 177.9801 172.5137 176.2676 170.7413 171.8624 175.5226 173.7552 174.1797 170.1932 177.7876 174.2521 177.6694 188.8615 174.2229 180.2486 187.5294 176.5649 175.3583 172.479 181.3685 174.298 181.6556 177.515 184.4825 175.3646 178.5362 180.8656 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 27 27 40 40 42 42 9 9 27 27 42 42 9 9 40 40 42 42 8 8 18 18 36 36 5 5 5 18 18 18 36 36 36 5 5 8 8 18 18 5 5 5 9 9 9 2 2 31 31 2 2 2 11 11 11 3 3 3 13 13 13 13 13 13 15 15 15 5 8 36 3 3 3 15 15 15 7 7 15 15 16 16 19 40 11 11 11 22 22 22 24 24 24 34 34 34 24 24 24 25 25 25 25 25 25 34 34 34 27 27 28 28 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 35 35 35 35 35 6 6 6 6 6 6 17 17 17 17 17 17 26 26 26 26 26 26 6 6 6 6 6 6 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 20 20 20 20 29 29 29 29 29 29 14 14 14 14 14 14 32 32 32 32 32 32 18 18 18 38 38 38 38 38 38 26 26 26 26 26 26 18 18 32 32 32 32 32 32 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 38 38 38 38 38 5 7 5 7 5 7 18 19 18 19 18 19 28 37 28 37 28 37 7 9 7 9 7 9 25 30 31 25 30 31 25 30 31 37 39 37 39 37 39 15 16 28 15 16 28 21 22 21 22 8 25 30 8 25 30 7 16 28 7 16 28 21 33 34 21 33 34 17 17 17 24 39 41 24 39 41 27 37 27 37 27 37 4 4 3 33 34 3 33 34 8 30 31 8 30 31 3 21 33 3 21 33 13 39 41 13 39 41 36 39 36 39 13 24 41 13 24 -88.1951 16.5001 21.6436 126.3387 143.3583 -111.9466 -21.6817 -128.8866 60.3204 -46.8846 -154.3422 98.4528 -15.8682 85.2718 -116.1382 -14.9982 109.8955 -148.9644 83.5384 -170.0931 -123.5944 -17.2259 -38.4739 67.8946 -95.8731 124.2112 15.3182 140.649 0.7333 -108.1596 8.0268 -131.8888 119.2182 -18.0155 91.4332 -129.6554 -20.2067 83.2449 -167.3063 -17.3712 168.0223 72.0609 -114.4374 70.9562 -25.0053 -121.0024 -13.8911 -16.0159 91.0954 -0.9324 101.306 -123.9166 -107.0448 -4.8064 129.971 -69.7902 102.6113 -149.7585 38.4323 -149.1662 -41.536 -118.4858 105.7656 -7.1707 -10.925 -146.6737 100.39 25.2015 159.1013 -74.605 12.9187 127.5856 -109.1968 -93.4908 21.1761 144.3936 22.1782 -78.4071 152.8277 52.2424 -97.7885 161.6261 106.8378 -4.5427 114.8748 -113.9072 20.847 11.9501 143.1681 -82.0777 0.2812 138.0728 -98.0078 108.4554 -113.753 10.1664 2.5505 89.5977 -124.6286 -107.2213 -20.1741 125.5996 104.4758 -4.3519 -133.1007 -6.6314 -115.459 115.7922 -42.078 -147.6579 63.9231 -41.6567 -91.6811 4.644 138.1404 15.9305 112.2556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0456928474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4173,3.9054,-.9752;-.4432,.9061,2.8355;1.8776,-2.7685,-.1348;-1.9192,1.2162,-.0147;-1.0888,1.4906,.4307;.4553,2.0824,1.1195;1.0868,1.4239,.7879;-2.2363,.4486,.5028;.5153,2.8233,.4845;-.5782,.0593,3.2784;.2653,-.425,3.1134;2.1211,-2.2643,-.934;1.2811,-2.2231,-1.4382;2.3671,.2022,.0232;2.2902,-.7234,-.337;3.3106,.3634,.1282;-2.2259,3.5229,-1.593;-2.334,2.7638,-.9937;-2.1301,3.1144,-2.4595;1.7694,-1.1826,2.714;1.5071,-2.0378,2.3163;2.0414,-.6512,1.9521;-1.3986,-3.2034,.3059;-1.1284,-2.8411,-.5602;-1.7845,-2.441,.7835;1.5919,1.7006,-2.2922;1.2725,2.5396,-1.9152;1.916,1.2025,-1.5204;-2.3802,-.9759,1.5969;-3.2159,-1.0622,2.0667;-1.7275,-.6461,2.2675;1.031,-3.4472,1.3604;1.1815,-4.3571,1.6341;.0992,-3.406,1.0195;-.8539,.4299,-2.4398;-1.2611,.6908,-1.5869;.0222,.873,-2.4398;-.3714,-2.131,-2.0624;-.5681,-1.1695,-2.2323;-.5343,3.8654,-1.2227;-.5369,-2.5873,-2.8933;.6468,4.839,-.9398; 0.000000 4.925156 0.000000 6.883321 5.264167 0.000000 3.689640 3.224577 5.505263 0.000000 3.174301 2.557583 5.221053 0.981409 0.000000 2.777119 2.266181 5.208397 2.770331 1.791344 0.000000 3.116854 2.607935 4.364948 3.118152 2.205703 0.970739 0.000000 4.601743 2.977549 5.261243 0.978612 1.551725 3.208518 3.474970 0.000000 1.819690 3.181387 5.788604 2.959481 2.086172 0.977604 1.541782 3.634711 0.000000 5.820361 0.965179 5.067261 3.739081 3.227775 3.134029 3.291924 3.256438 4.079378 0.000000 5.957535 1.533352 4.317673 4.153378 3.563721 3.209201 3.082377 3.719752 4.186300 0.986577 0.000000 6.400836 5.553042 0.975801 5.411379 5.124981 5.087806 4.199727 5.330238 5.520428 5.516299 4.817530 0.000000 6.206447 5.570437 1.533655 4.908911 4.785527 5.075567 4.277151 4.824740 5.454370 5.559910 4.998233 0.980533 0.000000 4.302650 4.037620 3.014845 4.404761 3.710732 2.896930 1.927876 4.634916 3.242322 4.392238 3.789506 2.657123 3.032659 0.000000 5.034003 4.493449 2.096074 4.645939 4.112032 3.655209 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0.3974974 0.2502200 0.2417349 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= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.63D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. 1 -3.53161353e-01 -2.58106617e-01 -7.29944952e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001123139 -0.002096680 0.000110982 0.000658184 0.003618660 -0.002016382 -0.000637236 -0.001546391 0.002514521 -0.001270570 0.001418455 -0.001806543 0.001127283 0.000559331 0.001647840 -0.002245233 -0.000297997 0.002859107 0.003548944 -0.002946855 -0.000932634 -0.000574734 -0.001094454 0.000622688 0.000319173 0.001276625 -0.001775466 -0.000768062 -0.000673974 0.001689403 0.001217936 -0.000464738 0.000133280 0.002301140 -0.000383268 -0.000967233 -0.002047951 -0.000166476 -0.001131952 -0.003016736 0.001326812 0.001407083 0.000505968 0.000785154 0.000040068 0.002394271 0.000631566 0.000615915 -0.000071906 0.002840110 0.000718185 -0.000023814 -0.003369558 0.002348870 -0.000417702 -0.000787541 -0.003687043 0.000415461 0.000554589 0.002677311 -0.000453548 -0.002629280 -0.001261485 0.001372149 0.002809542 -0.003837922 -0.000791383 -0.001937964 0.000201263 0.001067483 0.000972446 -0.002890497 -0.001580384 0.001841022 0.001345002 0.000321891 -0.000487411 -0.002734565 -0.001042031 0.003014028 0.001344327 0.001446703 -0.002156991 0.003330433 0.000370476 -0.000661190 -0.001283957 -0.002657484 -0.000512028 0.001021621 -0.000128388 0.000032018 0.000535338 0.001802329 0.001217812 0.000134547 0.000549847 -0.002551966 0.001077308 -0.000400014 -0.000686477 -0.000112801 -0.001337874 0.000030309 -0.002173303 -0.001539445 0.001291004 0.001734474 0.001159026 0.001054183 -0.000335735 0.000148016 -0.001532422 0.001760747 -0.000143153 0.000213110 -0.000557171 -0.001269297 0.000170988 0.000109513 -0.000451728 -0.001593510 -0.002418372 0.001019252 0.002919409 -0.000056766 0.003837922 0.001619570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74675246139 -1070.74675318672 -0.000000725333 -1070.74675318724 -0.000000000523 -1070.74675319539 -0.000000008144 -1070.74675319556 -0.000000000175 -1070.74675320 5 1.067087687767e+03 -5.120938220421e+03 1.687892077445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41529.100S Tue Nov 5 04:57:56 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.785725 0.335516 0.376106 -0.836567 0.372634 -0.771505 0.374169 0.439345 0.418254 -0.745533 0.411886 -0.762280 0.400150 -0.791762 0.442025 0.317470 -0.646356 0.363865 0.300888 -0.742338 0.407926 0.353085 -0.775022 0.388965 0.408285 -0.758707 0.383453 0.392656 -0.787530 0.339272 0.448482 -0.799059 0.348972 0.428959 -0.825770 0.405699 0.415425 -0.808631 0.457244 0.415490 0.337556 0.353007 -0.00000 -19.13188 -19.13022 -19.12828 -19.12681 -19.12646 -19.12626 -19.12041 -19.11942 -19.11562 -19.11533 -19.11525 -19.11452 -19.11319 -19.11164 -1.03030 -1.02486 -1.02238 -1.01913 -1.01680 -1.01207 -1.00954 -1.00744 -1.00580 -1.00019 -0.99782 -0.99210 -0.99147 -0.98887 -0.54934 -0.54139 -0.54012 -0.53888 -0.53579 -0.53478 -0.53345 -0.52922 -0.52631 -0.52516 -0.52282 -0.52076 -0.51974 -0.51582 -0.44966 -0.44187 -0.43161 -0.42605 -0.41709 -0.40934 -0.40394 -0.39803 -0.39301 -0.38641 -0.38212 -0.38174 -0.37383 -0.36252 -0.33139 -0.32939 -0.32849 -0.32718 -0.32613 -0.32589 -0.32461 -0.32102 -0.31927 -0.31874 -0.31579 -0.31517 -0.31423 -0.31355 -0.00101 0.02657 0.03756 0.04178 0.05520 0.06609 0.07585 0.08415 0.09072 0.09192 0.10165 0.10754 0.11527 0.11706 0.12174 0.12304 0.12731 0.13242 0.13642 0.15159 0.15445 0.15935 0.16219 0.16555 0.17269 0.17720 0.17835 0.18331 0.18519 0.18904 0.19194 0.19847 0.20029 0.20521 0.21124 0.21881 0.22028 0.22225 0.22958 0.23265 0.23406 0.23696 0.24401 0.24627 0.25135 0.25379 0.25768 0.25941 0.26353 0.26966 0.27042 0.27380 0.27503 0.27982 0.28115 0.28751 0.29029 0.29138 0.29272 0.29593 0.29968 0.30182 0.30451 0.30858 0.31769 0.32286 0.33176 0.33926 0.35313 0.37689 0.38515 0.39598 0.40225 0.42299 0.44052 0.44306 0.45341 0.46064 0.47422 0.48152 0.48942 0.50250 0.51261 0.51994 0.52525 0.53623 0.53779 0.55127 0.56014 0.56891 0.57124 0.57831 0.58308 0.59109 0.59326 0.60053 0.61094 0.61677 0.62708 0.63210 0.63682 0.65078 0.66046 0.66254 0.66929 0.67975 0.68395 0.68710 0.69276 0.70258 0.71088 0.71269 0.93623 0.95066 0.95208 0.96115 0.96951 0.97537 0.97820 0.98318 0.99357 1.00092 1.01047 1.02043 1.02758 1.03452 1.03965 1.04258 1.04450 1.05639 1.06036 1.06744 1.07154 1.07819 1.08051 1.08214 1.08664 1.09017 1.09638 1.09798 1.10138 1.10675 1.10748 1.12031 1.13014 1.13247 1.13894 1.15014 1.15519 1.16114 1.16420 1.16698 1.18067 1.20710 1.24574 1.25506 1.27149 1.27529 1.28455 1.29013 1.30190 1.30469 1.31516 1.31911 1.32427 1.32710 1.33900 1.34483 1.35374 1.36167 1.36430 1.37160 1.37905 1.38943 1.38992 1.39710 1.39979 1.41552 1.43189 1.43470 1.44196 1.44960 1.45698 1.46268 1.48824 1.49596 1.50883 1.51641 1.51735 1.52757 1.53709 1.54224 1.55366 1.57210 1.57438 1.59031 1.60729 1.61011 1.61587 1.62557 1.63804 1.64805 1.65907 1.66979 1.67728 1.69407 1.69665 1.70692 1.71841 1.73207 1.74133 1.74462 1.75778 1.76947 1.77732 1.78676 1.78814 1.80866 1.81161 1.81600 1.84013 1.84387 1.85399 1.89334 2.02218 2.02516 2.04515 2.05300 2.05768 2.06372 2.15407 2.18909 2.20893 2.21958 2.23441 2.25718 2.30191 2.31960 2.33429 2.34404 2.34946 2.36492 2.37663 2.38348 2.39193 2.40821 2.41570 2.43551 2.45556 2.46720 2.47310 2.51480 2.53685 2.54843 2.57247 2.59087 2.61399 2.66031 2.67006 2.68701 2.69692 2.71394 2.71829 2.72196 2.73406 2.74351 2.75049 2.76245 2.77253 2.78416 2.79253 2.81209 2.82032 2.83159 2.83495 2.84360 2.86093 2.86942 2.90320 2.90612 3.07029 3.07597 3.07891 3.08266 3.08834 3.09424 3.10073 3.10162 3.10910 3.11031 3.11270 3.11962 3.12108 3.12638 3.13262 3.13959 3.14818 3.15081 3.15467 3.16039 3.16577 3.17082 3.17654 3.18293 3.18991 3.19228 3.20018 3.21739 3.30260 3.30533 3.30785 3.31708 3.32095 3.32686 3.33711 3.34220 3.35203 3.36137 3.36501 3.37400 3.38382 3.39653 3.68401 3.68715 3.69244 3.70914 3.71598 3.72414 3.73228 3.73844 3.74073 3.75883 3.76207 3.78106 3.79051 3.81900 3.90585 3.91954 3.91981 3.92443 3.93102 3.93579 3.93812 3.94452 3.95249 3.95364 3.96679 3.97297 4.00154 4.00395 5.00671 5.01416 5.01572 5.02212 5.02886 5.03544 5.03837 5.04334 5.05274 5.06135 5.06609 5.07994 5.10281 5.13988 5.37875 5.39122 5.40955 5.42076 5.43246 5.44499 5.46051 5.47388 5.47779 5.48270 5.49401 5.51373 5.55237 5.57136 5.65088 5.66152 5.66828 5.67112 5.67513 5.67798 5.69912 5.70818 5.72014 5.75175 5.77691 5.78926 5.79607 5.85630 49.88518 49.90819 49.91259 49.91922 49.92010 49.92799 49.93140 49.93551 49.93881 49.94634 49.95282 49.96187 49.96526 49.99010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.779226 0.353622 0.374723 -0.791432 0.360306 -0.795782 0.383646 0.425570 0.429587 -0.746820 0.391568 -0.772130 0.403196 -0.784038 0.445466 0.325183 -0.688878 0.378804 0.306978 -0.767526 0.404556 0.374382 -0.787930 0.394544 0.412860 -0.758477 0.379673 0.388113 -0.776058 0.347675 0.428729 -0.785433 0.358224 0.412952 -0.791083 0.377400 0.404991 -0.794824 0.438634 0.416997 0.343644 0.357617 -0.00000 -4.16161144e-01 -3.96569814e-01 2.67474216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0578 -1.0080 0.6799 1.6116 -83.2225 -111.6676 -94.2573 -2.3108 11.9469 10.2463 13.1600 -15.2851 2.1252 -2.3108 11.9469 10.2463 -3.9665 38.2375 3.8292 31.8395 -19.6652 -29.8037 -42.8180 -48.8663 61.6983 11.5082 -2462.5065 -1740.1937 -1408.6756 113.8543 159.8229 -0.4889 97.8654 67.3236 80.2087 -998.5549 -812.9388 -436.8971 -50.6632 100.1879 -71.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7467532 9.072E-9 1.453E-5 2.271039,13.3073251,-15.5783642,5.3481484,0.6826411,-3.468303 C01 [X(H28O14)] -0.0586941 0.2102515 -0.5952726 0.000017330 -0.000021904 -0.000009059 -0.000002062 -0.000000880 -0.000012762 -0.000016820 -0.000017878 0.000039426 -0.000035430 0.000003616 0.000029409 0.000018791 0.000027789 -0.000013538 -0.000000181 -0.000009048 -0.000002524 -0.000021394 0.000009867 0.000017557 0.000000619 -0.000016350 -0.000000480 0.000008945 0.000007882 -0.000016471 0.000018772 0.000013627 0.000006641 0.000003319 0.000001403 -0.000003772 -0.000001695 0.000002339 -0.000024093 -0.000004372 0.000000041 0.000005210 0.000013655 -0.000003477 0.000014400 -0.000000707 0.000002594 -0.000002134 0.000005853 -0.000011731 0.000001197 -0.000008212 0.000030628 0.000022394 0.000025450 -0.000022241 -0.000026623 0.000010136 -0.000003569 -0.000013753 -0.000004436 0.000009499 0.000007509 -0.000007417 -0.000015775 -0.000002488 0.000000786 0.000007523 -0.000004596 0.000007722 0.000002724 -0.000007374 -0.000012232 -0.000005052 0.000015047 -0.000004020 0.000012002 0.000012096 -0.000000474 -0.000012269 0.000006452 0.000002196 0.000004989 0.000004372 -0.000002632 -0.000002743 -0.000028871 0.000011518 -0.000013208 -0.000068239 -0.000001605 0.000023234 0.000036184 -0.000024617 0.000001764 0.000012730 0.000026609 0.000017746 0.000007590 -0.000011795 -0.000007872 0.000003031 -0.000016047 0.000007789 0.000002952 0.000001823 0.000008160 -0.000005823 0.000002184 -0.000007276 0.000013985 0.000005418 -0.000010784 -0.000005655 -0.000006530 -0.000007943 -0.000012290 0.000007638 -0.000004676 0.000009917 -0.000001498 -0.000000731 -0.000010770 -0.000005211 -0.000004659 0.000002259 0.000000623 0.000004848 0.000000959 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3741,3.9167,-.924;-.3444,1.0203,2.5407;1.8656,-2.8265,-.0813;-1.9027,1.1334,-.1083;-1.0726,1.3808,.3559;.4786,1.9809,1.072;1.1645,1.3596,.7629;-2.2883,.4161,.4344;.5244,2.7463,.4622;-.5304,.267,3.1281;.2748,-.2915,3.0278;2.1114,-2.3218,-.8825;1.2809,-2.2916,-1.4047;2.4397,.1649,.1059;2.3486,-.7428,-.2901;3.3879,.3298,.1861;-2.3169,3.5518,-1.3796;-2.3367,2.674,-.944;-2.4594,3.3673,-2.3163;1.7939,-1.1384,2.6363;1.5435,-2.017,2.2823;2.0634,-.6322,1.8475;-1.3838,-3.1122,.294;-1.0989,-2.7648,-.5763;-1.7913,-2.3543,.7632;1.6338,1.7207,-2.1599;1.27,2.5418,-1.774;1.9511,1.207,-1.3915;-2.4716,-.9433,1.6553;-3.2823,-1.0542,2.167;-1.8032,-.5555,2.2741;1.0424,-3.5211,1.4242;1.1503,-4.4305,1.7274;.1199,-3.4452,1.0712;-.8105,.431,-2.5612;-1.2599,.6617,-1.7194;.0656,.8699,-2.4879;-.3534,-2.1917,-2.1468;-.5357,-1.24,-2.3607;-.5886,3.9004,-1.1338;-.5384,-2.6918,-2.9511;.6349,4.8448,-.8894; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF24 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3741,3.9167,-.924;-.3444,1.0203,2.5407;1.8656,-2.8265,-.0813;-1.9027,1.1334,-.1083;-1.0726,1.3808,.3559;.4786,1.9809,1.072;1.1645,1.3596,.7629;-2.2883,.4161,.4344;.5244,2.7463,.4622;-.5304,.267,3.1281;.2748,-.2915,3.0278;2.1114,-2.3218,-.8825;1.2809,-2.2916,-1.4047;2.4397,.1649,.1059;2.3487,-.7428,-.2901;3.3879,.3298,.1861;-2.3169,3.5518,-1.3796;-2.3367,2.674,-.944;-2.4594,3.3673,-2.3163;1.7939,-1.1384,2.6363;1.5435,-2.017,2.2823;2.0634,-.6322,1.8475;-1.3838,-3.1122,.294;-1.0989,-2.7648,-.5763;-1.7913,-2.3543,.7632;1.6338,1.7207,-2.1599;1.27,2.5418,-1.774;1.9511,1.207,-1.3915;-2.4716,-.9433,1.6553;-3.2823,-1.0542,2.167;-1.8032,-.5555,2.2741;1.0424,-3.5211,1.4242;1.1503,-4.4305,1.7274;.1199,-3.4452,1.0712;-.8105,.431,-2.5612;-1.2599,.6617,-1.7194;.0656,.8699,-2.4879;-.3534,-2.1917,-2.1468;-.5357,-1.24,-2.3607;-.5886,3.9004,-1.1338;-.5384,-2.6918,-2.9511;.6349,4.8448,-.8894; Optimization 14H2O CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 5 6 6 7 8 10 10 11 12 12 13 14 14 14 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 9 27 40 42 10 12 32 5 8 18 36 6 7 9 14 29 11 31 20 13 15 38 15 16 28 18 19 40 21 22 32 24 25 34 38 29 27 28 37 30 31 33 34 36 37 39 39 41 1.8204 1.8481 0.9854 0.9647 0.9733 0.9783 1.8511 0.9827 0.9786 1.8056 1.7976 1.8108 0.9758 0.9797 1.8669 1.8363 0.985 1.7394 1.7828 0.9815 1.7031 1.7976 0.9945 0.9657 1.8887 0.9801 0.9653 1.7802 0.9797 0.9752 1.8027 0.9794 0.9802 1.7251 1.8305 1.8027 0.9774 0.9772 1.814 0.9651 0.9901 0.9646 0.9906 0.9818 0.9827 1.7053 0.9923 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 27 27 40 5 5 5 8 8 18 5 5 7 2 2 11 3 3 13 7 7 7 15 15 16 18 18 19 4 11 11 21 24 24 25 27 27 28 8 8 8 25 25 30 3 3 3 21 21 33 36 36 37 13 13 13 24 24 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 18 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 27 40 42 40 42 42 8 18 36 18 36 36 7 9 9 11 31 31 13 15 15 15 16 28 16 28 28 19 40 40 17 21 22 22 25 34 34 28 37 37 25 30 31 30 31 31 21 33 34 33 34 34 37 39 39 24 39 41 39 41 41 80.3218 103.4253 124.6717 111.3112 126.9579 106.714 104.7999 101.9359 100.803 141.9351 116.4617 83.9732 105.4195 93.0259 105.5056 102.7736 102.0941 106.2629 103.8297 103.2077 105.9239 131.4298 122.1456 75.471 106.1945 99.4528 103.0417 104.9025 97.6836 108.3457 164.7907 106.7121 99.5861 104.1195 105.7826 102.432 107.2128 104.5988 98.2599 100.1548 102.283 121.4339 93.3388 119.3041 111.1657 106.3046 87.1606 124.0288 95.4859 127.2877 111.3761 106.7643 103.839 101.725 106.5721 89.9242 108.015 119.3147 114.2243 118.3428 106.3913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 4 6 4 1 10 12 12 20 23 23 1 14 10 23 4 26 35 1 12 4 6 4 1 10 12 12 20 23 23 1 14 10 23 4 26 35 1 3 5 7 8 9 11 13 15 21 24 25 27 28 31 34 36 37 39 40 3 5 7 8 9 11 13 15 21 24 25 27 28 31 34 36 37 39 40 32 6 14 29 6 20 38 14 32 38 29 26 26 29 32 35 35 38 17 32 6 14 29 6 20 38 14 32 38 29 26 26 29 32 35 35 38 17 4 3 10 2 4 1 1 4 4 2 14 2 4 1 1 1 2 2 2 4 3 10 2 4 1 1 4 4 2 14 2 4 1 1 1 2 2 2 -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 -2 166.4325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0279 180.9218 164.1836 167.7258 171.2125 177.5376 177.6256 173.9415 179.6962 177.9801 172.5137 176.2676 170.7413 171.8624 175.5226 173.7552 174.1797 170.1932 177.7876 174.2521 177.6694 188.8615 174.2229 180.2486 187.5294 176.5649 175.3583 172.479 181.3685 174.298 181.6556 177.515 184.4825 175.3646 178.5362 180.8656 185.374 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 27 27 40 40 42 42 9 9 27 27 42 42 9 9 40 40 42 42 8 8 18 18 36 36 5 5 5 18 18 18 36 36 36 5 5 8 8 18 18 5 5 5 9 9 9 2 2 31 31 2 2 2 11 11 11 3 3 3 13 13 13 13 13 13 15 15 15 5 8 36 3 3 3 15 15 15 7 7 15 15 16 16 19 40 11 11 11 22 22 22 24 24 24 34 34 34 24 24 24 25 25 25 25 25 25 34 34 34 27 27 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 35 35 35 35 35 35 6 6 6 6 6 6 17 17 17 17 17 17 26 26 26 26 26 26 6 6 6 6 6 6 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 20 20 20 20 29 29 29 29 29 29 14 14 14 14 14 14 32 32 32 32 32 32 18 18 18 38 38 38 38 38 38 26 26 26 26 26 26 18 18 32 32 32 32 32 32 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 38 38 38 38 38 38 5 7 5 7 5 7 18 19 18 19 18 19 28 37 28 37 28 37 7 9 7 9 7 9 25 30 31 25 30 31 25 30 31 37 39 37 39 37 39 15 16 28 15 16 28 21 22 21 22 8 25 30 8 25 30 7 16 28 7 16 28 21 33 34 21 33 34 17 17 17 24 39 41 24 39 41 27 37 27 37 27 37 4 4 3 33 34 3 33 34 8 30 31 8 30 31 3 21 33 3 21 33 13 39 41 13 39 41 36 39 36 39 13 24 41 13 24 41 -88.1951 16.5001 21.6436 126.3387 143.3583 -111.9466 -21.6817 -128.8866 60.3204 -46.8846 -154.3422 98.4528 -15.8682 85.2718 -116.1382 -14.9982 109.8955 -148.9644 83.5384 -170.0931 -123.5944 -17.2259 -38.4739 67.8946 -95.8731 124.2112 15.3182 140.649 0.7333 -108.1596 8.0268 -131.8888 119.2182 -18.0155 91.4332 -129.6554 -20.2067 83.2449 -167.3063 -17.3712 168.0223 72.0609 -114.4374 70.9562 -25.0053 -121.0024 -13.8911 -16.0159 91.0954 -0.9324 101.306 -123.9166 -107.0448 -4.8064 129.971 -69.7902 102.6113 -149.7585 38.4323 -149.1662 -41.536 -118.4858 105.7656 -7.1707 -10.925 -146.6737 100.39 25.2015 159.1013 -74.605 12.9187 127.5856 -109.1968 -93.4908 21.1761 144.3936 22.1782 -78.4071 152.8277 52.2424 -97.7885 161.6261 106.8378 -4.5427 114.8748 -113.9072 20.847 11.9501 143.1681 -82.0777 0.2812 138.0728 -98.0078 108.4554 -113.753 10.1664 2.5505 89.5977 -124.6286 -107.2213 -20.1741 125.5996 104.4758 -4.3519 -133.1007 -6.6314 -115.459 115.7922 -42.078 -147.6579 63.9231 -41.6567 -91.6811 4.644 138.1404 15.9305 112.2556 -114.248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00055 0.00078 0.00081 0.00114 0.00129 0.00146 0.00154 0.00161 0.00204 0.00208 0.00242 0.00260 0.00266 0.00309 0.00331 0.00359 0.00381 0.00400 0.00415 0.00442 0.00468 0.00496 0.00540 0.00552 0.00554 0.00596 0.00621 0.00637 0.00646 0.00673 0.00702 0.00751 0.00768 0.00791 0.00806 0.00831 0.00863 0.00889 0.00912 0.00946 0.00987 0.00990 0.01035 0.01051 0.01080 0.01113 0.01141 0.01169 0.01176 0.01203 0.01217 0.01262 0.01281 0.01317 0.01350 0.01363 0.01367 0.01420 0.01470 0.01505 0.01557 0.01600 0.01652 0.01673 0.01742 0.01817 0.01844 0.01917 0.01954 0.01987 0.02132 0.02300 0.02312 0.02856 0.03464 0.03784 0.04192 0.04231 0.04271 0.04314 0.04471 0.04487 0.04633 0.04725 0.04851 0.05169 0.05341 0.05494 0.06374 0.08356 0.25622 0.33744 0.35958 0.37462 0.38778 0.39539 0.41625 0.42100 0.43209 0.43469 0.43924 0.44353 0.44786 0.45509 0.45771 0.45842 0.46294 0.46617 0.46877 0.47381 0.47788 0.48455 0.51570 0.52533 0.52635 0.52736 0.52763 0.52811 0.52848 Angle between quadratic step and forces= 74.50 degrees. 1 2 3 0.00171340 0.00000594 0.00000000 0.00000425 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.44007 3.49245 1.86210 1.82296 1.83924 1.84870 3.49802 1.85709 1.84936 3.41217 3.39689 3.42196 1.84394 1.85135 3.52787 3.47007 1.86142 3.28708 3.36897 1.85474 3.21832 3.39706 1.87931 1.82500 3.56904 1.85208 1.82412 3.36404 1.85138 1.84291 3.40670 1.85078 1.85227 3.26001 3.45920 3.40652 1.84696 1.84667 3.42788 1.82371 1.87096 1.82285 1.87198 1.85531 1.85695 3.22258 1.87520 1.82346 1.40188 1.80511 2.17593 1.94275 2.21583 1.86251 1.82910 1.77912 1.75934 2.47723 2.03264 1.46561 1.83992 1.62361 1.84142 1.79374 1.78188 1.85464 1.81217 1.80131 1.84872 2.29388 2.13184 1.31722 1.85344 1.73578 1.79842 1.83089 1.70490 1.89099 2.87614 1.86248 1.73810 1.81723 1.84625 1.78778 1.87122 1.82559 1.71496 1.74803 1.78518 2.11942 1.62907 2.08225 1.94021 1.85537 1.52124 2.16471 1.66654 2.22159 1.94388 1.86339 1.81233 1.77544 1.86003 1.56947 1.88522 2.08243 1.99359 2.06547 1.85688 2.90479 3.19444 3.15768 2.86554 2.92737 2.98822 3.09862 3.10015 3.03585 3.13629 3.10634 3.01093 3.07645 2.98000 2.99956 3.06345 3.03260 3.04001 2.97043 3.10298 3.04127 3.10092 3.29626 3.04076 3.14593 3.27301 3.08164 3.06058 3.01033 3.16548 3.04207 3.17049 3.09822 3.21983 3.06069 3.11605 3.15670 3.23539 -1.53929 0.28798 0.37775 2.20503 2.50207 -1.95384 -0.37842 -2.24950 1.05279 -0.81829 -2.69378 1.71833 -0.27695 1.48827 -2.02699 -0.26177 1.91804 -2.59992 1.45802 -2.96869 -2.15713 -0.30065 -0.67150 1.18498 -1.67330 2.16789 0.26735 2.45479 0.01280 -1.88774 0.14009 -2.30189 2.08075 -0.31443 1.59581 -2.26291 -0.35267 1.45290 -2.92005 -0.30318 2.93254 1.25770 -1.99731 1.23842 -0.43642 -2.11189 -0.24245 -0.27953 1.58991 -0.01627 1.76812 -2.16275 -1.86828 -0.08389 2.26842 -1.21807 1.79091 -2.61378 0.67077 -2.60344 -0.72494 -2.06797 1.84596 -0.12515 -0.19068 -2.55994 1.75214 0.43985 2.77684 -1.30210 0.22547 2.22679 -1.90584 -1.63172 0.36959 2.52014 0.38708 -1.36846 2.66735 0.91180 -1.70673 2.82091 1.86467 -0.07928 2.00494 -1.98806 0.36385 0.20857 2.49876 -1.43253 0.00491 2.40983 -1.71056 1.89290 -1.98536 0.17744 0.04452 1.56378 -2.17518 -1.87137 -0.35210 2.19213 1.82345 -0.07595 -2.32305 -0.11574 -2.01514 2.02095 -0.73440 -2.57712 1.11567 -0.72705 -1.60014 0.08105 2.41101 0.27804 1.95923 -1.99400 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00143 -0.00040 0.00003 0.00001 -0.00001 0.00012 -0.00118 0.00003 0.00006 0.00078 0.00026 -0.00029 -0.00009 0.00012 0.00202 -0.00076 0.00003 0.00065 -0.00052 -0.00004 0.00050 0.00042 -0.00004 0.00001 0.00112 -0.00006 0.00003 -0.00024 0.00003 0.00006 -0.00046 -0.00004 0.00005 -0.00041 0.00018 -0.00071 -0.00000 -0.00007 -0.00020 0.00006 -0.00000 0.00002 0.00008 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00040 -0.00281 0.00047 0.00218 0.00001 0.00011 -0.00072 -0.00197 0.00436 -0.00352 -0.00037 0.00155 -0.00008 -0.00011 0.00013 -0.00047 0.00062 0.00009 -0.00056 0.00071 -0.00101 0.00122 -0.00014 -0.00008 -0.00139 0.00014 -0.00002 0.00033 -0.00079 0.00037 -0.00020 -0.00039 -0.00001 -0.00017 0.00044 0.00058 -0.00003 0.00046 -0.00016 0.00355 -0.00183 -0.00049 0.00031 -0.00145 -0.00055 0.00054 -0.00110 -0.00060 0.00092 -0.00006 -0.00011 0.00021 0.00166 -0.00010 -0.00072 -0.00086 0.00115 -0.00063 0.00084 0.00001 0.00058 -0.00070 0.00092 0.00059 0.00076 0.00048 0.00009 0.00013 -0.00050 -0.00096 -0.00077 -0.00029 -0.00047 -0.00009 0.00056 -0.00001 0.00073 0.00083 0.00015 0.00012 0.00054 0.00068 -0.00082 0.00032 -0.00015 -0.00023 -0.00042 -0.00010 0.00032 -0.00077 -0.00049 -0.00022 0.00058 0.00030 0.00133 0.00011 0.00020 0.00026 -0.00103 0.00066 -0.00048 0.00121 -0.00297 -0.00128 -0.00101 -0.00096 -0.00105 -0.00100 0.00268 0.00273 -0.00180 -0.00194 -0.00130 -0.00145 -0.00482 -0.00497 -0.00420 -0.00411 0.00149 0.00158 0.00085 0.00094 0.00226 -0.00056 0.00086 -0.00279 -0.00560 -0.00419 -0.00038 -0.00320 -0.00178 -0.00068 -0.00003 0.00148 0.00212 -0.00139 -0.00075 0.00154 -0.00064 -0.00044 0.00121 -0.00097 -0.00077 -0.00012 -0.00025 -0.00033 -0.00046 -0.00156 0.00199 0.00085 -0.00172 0.00183 0.00068 -0.00163 -0.00016 -0.00049 -0.00154 -0.00006 -0.00040 -0.00012 -0.00114 -0.00015 0.00064 -0.00038 0.00062 -0.01227 -0.00682 -0.01023 -0.00077 -0.00173 -0.00172 -0.00042 -0.00138 -0.00137 0.00206 0.00172 0.00132 0.00098 0.00088 0.00054 0.01035 0.01109 -0.00162 -0.00208 -0.00116 -0.00103 -0.00148 -0.00056 -0.00178 -0.00047 -0.00212 -0.00135 -0.00003 -0.00169 0.00053 0.00091 0.00221 0.00031 0.00069 0.00199 0.00107 0.00252 0.00233 0.00044 0.00189 0.00169 0.00073 -0.00130 0.00082 -0.00121 0.00030 -0.00088 -0.00029 0.00120 0.00001 0.00061 -0.00143 -0.00040 0.00003 0.00001 -0.00001 0.00012 -0.00118 0.00003 0.00006 0.00078 0.00026 -0.00029 -0.00009 0.00012 0.00202 -0.00076 0.00003 0.00065 -0.00052 -0.00004 0.00050 0.00042 -0.00004 0.00001 0.00112 -0.00007 0.00003 -0.00024 0.00003 0.00006 -0.00046 -0.00003 0.00005 -0.00041 0.00019 -0.00071 -0.00000 -0.00007 -0.00020 0.00006 -0.00000 0.00002 0.00008 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00040 -0.00281 0.00047 0.00218 0.00000 0.00010 -0.00073 -0.00198 0.00436 -0.00352 -0.00036 0.00154 -0.00008 -0.00011 0.00013 -0.00047 0.00062 0.00009 -0.00056 0.00071 -0.00101 0.00122 -0.00015 -0.00008 -0.00139 0.00014 -0.00002 0.00032 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-0.00025 -0.00033 -0.00046 -0.00156 0.00199 0.00085 -0.00172 0.00183 0.00068 -0.00163 -0.00016 -0.00049 -0.00154 -0.00006 -0.00040 -0.00012 -0.00114 -0.00015 0.00064 -0.00038 0.00061 -0.01227 -0.00682 -0.01023 -0.00077 -0.00173 -0.00172 -0.00042 -0.00138 -0.00137 0.00206 0.00172 0.00132 0.00098 0.00088 0.00054 0.01035 0.01109 -0.00162 -0.00208 -0.00116 -0.00103 -0.00148 -0.00056 -0.00178 -0.00046 -0.00212 -0.00135 -0.00003 -0.00169 0.00053 0.00091 0.00221 0.00031 0.00069 0.00199 0.00107 0.00252 0.00233 0.00044 0.00188 0.00169 0.00073 -0.00130 0.00082 -0.00121 0.00030 -0.00088 -0.00029 0.00120 0.00001 0.00060 3.43864 3.49205 1.86213 1.82297 1.83923 1.84882 3.49684 1.85712 1.84942 3.41295 3.39715 3.42167 1.84385 1.85148 3.52989 3.46931 1.86145 3.28773 3.36844 1.85471 3.21882 3.39748 1.87927 1.82500 3.57016 1.85201 1.82414 3.36380 1.85141 1.84297 3.40624 1.85075 1.85232 3.25960 3.45939 3.40582 1.84696 1.84660 3.42768 1.82377 1.87096 1.82287 1.87206 1.85535 1.85695 3.22259 1.87520 1.82346 1.40190 1.80471 2.17312 1.94322 2.21801 1.86251 1.82920 1.77839 1.75737 2.48160 2.02912 1.46525 1.84146 1.62353 1.84131 1.79387 1.78140 1.85526 1.81226 1.80075 1.84943 2.29288 2.13306 1.31707 1.85337 1.73438 1.79856 1.83087 1.70522 1.89019 2.87651 1.86228 1.73771 1.81722 1.84609 1.78822 1.87180 1.82557 1.71542 1.74787 1.78872 2.11759 1.62858 2.08256 1.93875 1.85481 1.52178 2.16361 1.66594 2.22251 1.94382 1.86327 1.81254 1.77709 1.85993 1.56875 1.88436 2.08358 1.99296 2.06631 1.85689 2.90538 3.19374 3.15861 2.86614 2.92813 2.98870 3.09871 3.10028 3.03535 3.13533 3.10557 3.01064 3.07598 2.97991 3.00013 3.06344 3.03333 3.04084 2.97058 3.10310 3.04181 3.10160 3.29544 3.04109 3.14578 3.27278 3.08122 3.06048 3.01065 3.16470 3.04159 3.17027 3.09880 3.22013 3.06203 3.11615 3.15690 3.23564 -1.54032 0.28864 0.37727 2.20624 2.49911 -1.95511 -0.37942 -2.25045 1.05174 -0.81929 -2.69110 1.72106 -0.27875 1.48633 -2.02830 -0.26322 1.91321 -2.60490 1.45383 -2.97279 -2.15564 -0.29907 -0.67065 1.18592 -1.67104 2.16734 0.26822 2.45200 0.00719 -1.89193 0.13972 -2.30509 2.07897 -0.31510 1.59578 -2.26144 -0.35055 1.45150 -2.92080 -0.30165 2.93190 1.25726 -1.99610 1.23744 -0.43719 -2.11201 -0.24270 -0.27986 1.58945 -0.01783 1.77012 -2.16191 -1.87000 -0.08206 2.26911 -1.21970 1.79075 -2.61427 0.66923 -2.60351 -0.72534 -2.06809 1.84481 -0.12530 -0.19004 -2.56032 1.75275 0.42758 2.77003 -1.31233 0.22471 2.22506 -1.90757 -1.63214 0.36821 2.51877 0.38915 -1.36674 2.66867 0.91278 -1.70585 2.82145 1.87502 -0.06819 2.00332 -1.99014 0.36269 0.20754 2.49727 -1.43309 0.00312 2.40936 -1.71268 1.89155 -1.98540 0.17575 0.04504 1.56469 -2.17297 -1.87106 -0.35142 2.19411 1.82452 -0.07344 -2.32072 -0.11530 -2.01326 2.02265 -0.73367 -2.57842 1.11649 -0.72825 -1.59984 0.08017 2.41071 0.27924 1.95924 -1.99340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007602 0.001714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.219166e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1295.2437686033 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0455293564 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.572656 0.000000 6.957431 5.153411 0.000000 3.687241 3.075425 5.466418 0.000000 3.187732 2.330988 5.150374 0.982728 0.000000 2.782476 1.938312 5.134761 2.789602 1.810825 0.000000 3.163677 2.356424 4.327595 3.196537 2.273945 0.975772 0.000000 4.603010 2.929251 5.294863 0.978638 1.553971 3.242065 3.594472 0.000000 1.820407 2.837958 5.757668 2.969445 2.103850 0.979694 1.556614 3.652663 0.000000 5.527976 0.973286 5.060763 3.620542 3.036425 2.860672 3.108280 3.220049 3.790406 0.000000 5.773649 1.530192 4.315516 4.075097 3.427945 3.005054 2.940693 3.714245 3.984056 0.985020 0.000000 6.476026 5.377670 0.978290 5.352619 5.037978 4.999987 4.142073 5.346735 5.478369 5.455845 4.773434 0.000000 6.292526 5.401528 1.542534 4.852426 4.703757 5.003207 4.247709 4.842799 5.425646 5.511214 4.965812 0.981489 0.000000 4.404959 3.796265 3.051736 4.454244 3.725261 2.842115 1.866869 4.746076 3.234074 4.238676 3.665080 2.695971 3.107852 0.000000 5.100159 4.286605 2.149144 4.650474 4.078271 3.573715 2.632718 4.834178 4.008466 4.581861 3.938690 1.703062 2.186537 0.994488 0.000000 4.814666 4.466638 3.514451 5.359330 4.585790 3.460497 2.517227 5.682268 3.757016 4.900269 4.260576 3.130904 3.720455 0.965746 1.567607 0.000000 2.753538 5.066282 7.737032 2.763380 3.045171 4.036381 4.638499 3.622670 3.480459 5.856682 6.396226 7.372642 6.862174 6.025192 6.434089 6.736226 0.000000 2.982115 4.341318 6.975675 1.805642 2.227122 3.531367 4.110922 2.645855 3.188801 5.063484 5.602578 6.689390 6.160890 5.496584 5.835661 6.288363 0.980079 0.000000 3.204501 5.794128 7.878154 3.189940 3.606952 4.694089 5.161874 4.037992 4.124141 6.555536 7.030046 7.437386 6.844300 6.334368 6.641996 7.048367 0.965281 1.542376 0.000000 6.343935 3.040014 3.199984 5.134019 4.445595 3.729247 3.185282 4.891713 4.629189 2.760337 1.782780 3.725961 4.233435 2.918661 3.004682 3.271059 7.417753 6.664436 7.932215 0.000000 6.845156 3.585543 2.519080 5.245520 4.701043 4.310685 3.722063 4.900700 5.200015 3.198876 2.267740 3.229767 3.706495 3.209455 2.981495 3.647379 7.702098 6.889854 8.133926 0.979707 0.000000 5.588156 3.001511 2.928228 4.761553 4.013953 3.153024 2.439640 4.693967 3.962577 3.029291 2.169891 3.210920 3.733976 1.951976 2.159431 2.332353 6.863427 6.171286 7.334133 0.975226 1.541765 0.000000 7.347036 4.817297 3.283453 4.296064 4.504245 5.478500 5.168285 3.645101 6.163737 4.492184 4.263933 3.771606 3.264855 5.039229 4.459403 5.884561 6.933980 5.993428 7.067892 4.413572 3.704285 4.521864 0.000000 6.850739 4.961082 3.006232 4.007581 4.249225 5.265674 4.891560 3.543159 5.838291 4.820544 4.581885 3.255173 2.563918 4.644380 4.006998 5.503579 6.482861 5.589983 6.517782 4.618853 3.963962 4.519211 0.979390 0.000000 6.845436 4.079318 3.782728 3.596599 3.825341 4.903197 4.746533 2.833711 5.609677 3.748781 3.694824 4.235574 3.760554 4.967820 4.565644 5.861808 6.304668 5.338127 6.531953 4.223694 3.679895 4.358868 0.980181 1.562743 0.000000 2.817120 5.147704 5.005197 4.130394 3.710665 3.441957 2.982074 4.880031 3.026118 5.895766 5.727767 4.266405 4.098005 2.864237 3.174279 3.242725 4.423689 4.260476 4.414720 5.585984 5.806159 4.666893 6.203571 5.485910 6.072945 0.000000 1.848124 4.851572 5.660277 3.850196 3.372268 3.006784 2.800759 4.696494 2.366063 5.696261 5.663467 5.015701 4.847453 3.248362 3.762157 3.635969 3.747195 3.703356 3.858001 5.767909 6.108239 4.880466 6.579256 5.933450 6.307124 0.977369 0.000000 3.169795 4.556994 4.241886 4.062420 3.496604 2.972544 2.298508 4.683118 2.800141 5.241056 4.958370 3.568979 3.562246 1.888654 2.274415 2.307134 4.869629 4.553826 4.997442 4.663554 4.904812 3.726465 5.711202 5.073685 5.597360 0.977218 1.546503 0.000000 6.194334 3.027381 5.037292 2.783212 3.007823 4.194633 4.395623 1.836282 4.900264 2.720742 3.138707 5.417093 5.026202 5.267841 5.201928 6.173596 5.425795 4.456338 5.861268 4.381227 4.203228 4.549801 2.782260 3.190948 1.802655 6.205344 6.156720 5.785049 0.000000 6.901683 3.615938 5.890433 3.444680 3.753959 4.955351 5.250976 2.480256 5.642817 3.200377 3.738416 6.324415 5.925421 6.202915 6.151606 7.094441 5.892784 4.946908 6.350334 5.098545 4.922234 5.371899 3.368676 3.901120 2.425670 7.112634 7.013276 6.720431 0.965066 0.000000 5.913444 2.163881 4.915898 2.922007 2.821806 3.617313 3.841744 2.136336 4.427482 1.739448 2.226117 5.329946 5.104834 4.818988 4.883489 5.664883 5.521119 4.590271 6.073796 3.661947 3.651863 3.890846 3.260978 3.674515 2.349177 6.054258 5.951884 5.535136 0.990070 1.564635 0.000000 7.828228 4.877989 1.851074 5.717172 5.444573 5.542050 4.926843 5.251152 6.361926 4.441497 3.686655 2.810977 3.093670 4.156532 3.516245 4.675859 8.316915 7.443524 8.585115 2.776877 1.802747 3.093144 2.707551 3.026397 3.134957 6.377444 6.858457 5.577526 4.364317 5.033944 4.197009 0.000000 8.792424 5.710245 2.520989 6.606546 6.371275 6.479693 5.869869 6.081496 7.314238 5.181965 4.425919 3.490161 3.794908 5.040698 4.370914 5.481078 9.240673 8.352774 9.496661 3.475280 2.507458 3.908310 3.195928 3.624959 3.727325 7.292547 7.802920 6.492267 5.028350 5.589320 4.902816 0.964610 0.000000 7.631670 4.723996 2.181373 5.142497 5.022366 5.437955 4.926709 4.595038 6.234495 4.293498 3.714585 3.007442 2.967905 4.398379 3.758084 5.070853 7.803938 6.894969 8.033577 3.251561 2.352239 3.506107 1.725122 2.159333 2.222063 6.278382 6.727654 5.573232 3.649251 4.300323 3.673682 0.990611 1.569398 0.000000 4.029073 5.156960 4.891140 2.775435 3.079062 4.155037 3.976486 3.340339 4.035254 5.698621 5.739046 4.351278 3.622708 4.212837 4.063957 5.018403 3.661242 3.158468 3.376540 6.021594 5.915521 5.369045 4.586428 3.773104 4.446528 2.792621 3.066483 3.097820 4.735697 5.538204 5.033826 5.910635 6.772770 5.393044 0.000000 3.727893 4.372107 4.961917 1.797555 2.204350 3.543258 3.539297 2.399312 3.505480 4.918003 5.079331 4.579077 3.908581 4.155228 4.127638 5.034220 3.095945 2.410390 3.019154 5.615878 5.572085 5.043988 4.279230 3.615763 3.942332 3.112692 3.152456 3.273418 3.928436 4.705149 4.210122 5.716543 6.604528 5.153465 0.981789 0.000000 3.438525 5.047521 4.763979 3.099372 3.105461 3.752027 3.466210 3.779776 3.526183 5.679670 5.640484 4.117000 3.556034 3.586208 3.555714 4.298752 3.754611 3.377824 3.555624 5.768629 5.768259 5.004309 5.069228 4.268676 4.940966 1.813954 2.180616 2.206908 5.185666 6.048046 5.310481 5.961480 6.858478 5.593755 0.982658 1.546305 0.000000 6.271907 5.682462 3.097305 4.196685 4.420877 5.335165 4.835512 4.148156 5.653423 5.822521 5.548144 2.773169 1.797647 4.292940 3.584322 5.079135 6.118145 5.390348 5.947042 5.347691 4.821365 4.922153 2.804738 1.830532 3.249974 4.388177 5.017972 4.175194 4.527869 5.336805 4.931960 4.057984 4.720402 3.485788 2.694327 3.024365 3.108947 0.000000 5.429826 5.400855 3.671341 3.546101 3.812741 4.815229 4.405121 3.691431 4.998272 5.691926 5.530981 3.219037 2.306422 4.112216 3.585171 4.934029 5.205430 4.535462 4.993051 5.514180 5.146209 4.983307 3.357307 2.413745 3.546364 3.675970 4.231593 3.620914 4.468076 5.298873 4.853517 4.692378 5.452817 4.131596 1.705314 2.133652 2.197641 0.992316 0.000000 0.985383 4.675082 7.237621 3.230342 2.966805 3.112701 3.623035 4.181984 2.262259 5.600854 5.969596 6.787464 6.473760 4.966078 5.558681 5.504891 1.780174 2.143856 2.276510 6.729010 7.157588 6.038714 7.200574 6.707947 6.645771 3.277599 2.389611 3.710886 5.897976 6.534510 5.739720 8.017638 8.978505 7.702082 3.758157 3.358991 3.383136 6.180287 5.285105 0.000000 6.972313 6.631521 3.746052 4.957261 5.273306 6.249284 5.753858 4.917548 6.507859 6.760992 6.493777 3.381876 2.420988 5.135583 4.383350 5.864076 6.679418 6.004513 6.387986 6.250624 5.672514 5.834162 3.379600 2.441120 3.934407 4.981414 5.660881 4.881611 5.292736 6.033662 5.785010 4.725361 5.268983 4.144802 3.158777 3.644690 3.642136 0.964933 1.567228 6.838306 0.000000 0.964667 5.229769 7.811330 4.563290 4.057717 3.474627 3.893154 5.469053 2.498488 6.201175 6.469517 7.317134 7.184054 5.113672 5.875151 5.396361 3.259596 3.680413 3.713949 7.040748 7.613716 6.287170 8.293913 7.810860 7.774516 3.517317 2.547530 3.900996 7.044631 7.712560 6.716733 8.689445 9.651043 8.534187 4.936133 4.666578 4.321885 7.215954 6.368637 1.564709 7.901062 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8532,-.1976,-1.2174;-.0962,2.4061,-1.3416;2.8968,-1.6888,-.4296;-1.4353,1.2373,1.1682;-1.3422,1.1697,.1922;-1.3482,.9501,-1.6053;-.763,.1881,-1.7755;-.6561,1.7532,1.4586;-2.2584,.5876,-1.61;.769,2.8346,-1.2188;1.3934,2.1805,-1.6095;2.1938,-2.3687,-.4056;1.8257,-2.2936,.5011;.3318,-1.3013,-2.0371;1.0042,-1.7355,-1.4469;.385,-1.757,-2.8869;-4.1802,.9354,1.2708;-3.2247,1.1233,1.3813;-4.3727,.2418,1.914;2.3099,.8261,-2.3193;2.9412,.5233,-1.634;1.6144,.1425,-2.3208;2.6908,.441,2.0609;2.1144,-.3465,2.144;2.0894,1.1941,1.8826;-2.0517,-2.3276,-.8248;-2.7327,-1.6538,-1.0188;-1.248,-2.0024,-1.2757;.9908,2.5653,1.4794;1.1252,3.4197,1.9074;.9808,2.7408,.5051;3.9184,-.1526,-.2782;4.8792,-.1496,-.1922;3.5519,.1186,.6012;-1.4672,-1.4723,1.7685;-1.4606,-.501,1.6253;-1.6806,-1.8391,.8822;1.1663,-1.9123,2.1294;.185,-1.7933,2.043;-4.0915,.1926,-.3445;1.3023,-2.5368,2.8523;-4.642,-.1439,-1.77; 0.3974974 0.2502200 0.2417349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.63D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74675319561 -1070.74675320 1 1.067087751992e+03 -5.120938182625e+03 1.687891975424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.19D+01 1.43D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.12D+00 1.46D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.85D-02 1.21D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.33D-05 6.28D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.97D-08 1.63D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.24D-11 5.98D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.28D-14 1.79D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 5.60D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.996 0.419 153.267 0.123 1.776 157.294 150.528 0.990 141.776 0.597 1.518 145.426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14825S Tue Nov 5 05:31:05 2024 -19.13188 -19.13022 -19.12828 -19.12681 -19.12646 -19.12626 -19.12041 -19.11942 -19.11562 -19.11533 -19.11525 -19.11452 -19.11319 -19.11164 -1.03030 -1.02486 -1.02238 -1.01913 -1.01680 -1.01207 -1.00954 -1.00744 -1.00580 -1.00019 -0.99782 -0.99210 -0.99147 -0.98887 -0.54934 -0.54139 -0.54012 -0.53889 -0.53579 -0.53478 -0.53345 -0.52922 -0.52631 -0.52516 -0.52282 -0.52076 -0.51974 -0.51582 -0.44966 -0.44187 -0.43161 -0.42605 -0.41709 -0.40934 -0.40394 -0.39803 -0.39301 -0.38641 -0.38212 -0.38174 -0.37383 -0.36252 -0.33139 -0.32939 -0.32849 -0.32718 -0.32613 -0.32589 -0.32461 -0.32102 -0.31927 -0.31874 -0.31579 -0.31517 -0.31423 -0.31355 -0.00101 0.02657 0.03756 0.04178 0.05520 0.06609 0.07585 0.08415 0.09072 0.09192 0.10165 0.10754 0.11527 0.11706 0.12174 0.12304 0.12731 0.13242 0.13642 0.15159 0.15445 0.15935 0.16219 0.16555 0.17269 0.17720 0.17835 0.18331 0.18519 0.18904 0.19194 0.19847 0.20029 0.20521 0.21124 0.21881 0.22028 0.22225 0.22958 0.23265 0.23406 0.23696 0.24401 0.24627 0.25135 0.25379 0.25768 0.25941 0.26353 0.26966 0.27042 0.27380 0.27503 0.27982 0.28115 0.28751 0.29029 0.29138 0.29272 0.29593 0.29968 0.30182 0.30451 0.30858 0.31769 0.32286 0.33176 0.33926 0.35313 0.37688 0.38515 0.39598 0.40225 0.42299 0.44052 0.44306 0.45341 0.46064 0.47422 0.48152 0.48942 0.50250 0.51261 0.51994 0.52525 0.53623 0.53779 0.55127 0.56014 0.56891 0.57124 0.57831 0.58308 0.59109 0.59326 0.60053 0.61094 0.61677 0.62708 0.63210 0.63682 0.65078 0.66046 0.66254 0.66929 0.67975 0.68395 0.68710 0.69276 0.70258 0.71088 0.71268 0.93623 0.95066 0.95208 0.96115 0.96951 0.97537 0.97820 0.98318 0.99357 1.00092 1.01047 1.02043 1.02758 1.03452 1.03965 1.04258 1.04450 1.05639 1.06036 1.06744 1.07154 1.07819 1.08051 1.08214 1.08664 1.09017 1.09638 1.09798 1.10138 1.10675 1.10748 1.12031 1.13014 1.13247 1.13894 1.15014 1.15519 1.16114 1.16420 1.16698 1.18067 1.20710 1.24574 1.25506 1.27149 1.27529 1.28455 1.29013 1.30190 1.30469 1.31516 1.31911 1.32427 1.32710 1.33900 1.34483 1.35374 1.36167 1.36430 1.37160 1.37905 1.38943 1.38992 1.39710 1.39979 1.41552 1.43189 1.43470 1.44196 1.44960 1.45698 1.46268 1.48824 1.49596 1.50883 1.51641 1.51735 1.52757 1.53709 1.54224 1.55366 1.57210 1.57438 1.59031 1.60729 1.61011 1.61587 1.62557 1.63804 1.64805 1.65907 1.66979 1.67728 1.69407 1.69665 1.70692 1.71841 1.73207 1.74133 1.74462 1.75778 1.76947 1.77732 1.78676 1.78814 1.80866 1.81161 1.81600 1.84013 1.84387 1.85399 1.89334 2.02217 2.02516 2.04515 2.05300 2.05768 2.06372 2.15407 2.18909 2.20893 2.21958 2.23441 2.25718 2.30191 2.31960 2.33429 2.34404 2.34946 2.36492 2.37663 2.38348 2.39193 2.40821 2.41570 2.43551 2.45556 2.46720 2.47310 2.51480 2.53685 2.54843 2.57247 2.59087 2.61399 2.66031 2.67006 2.68701 2.69692 2.71394 2.71829 2.72196 2.73406 2.74351 2.75049 2.76245 2.77253 2.78416 2.79253 2.81209 2.82032 2.83159 2.83495 2.84360 2.86093 2.86942 2.90320 2.90612 3.07029 3.07597 3.07891 3.08266 3.08834 3.09424 3.10073 3.10162 3.10910 3.11031 3.11270 3.11962 3.12108 3.12638 3.13261 3.13959 3.14818 3.15081 3.15467 3.16039 3.16577 3.17082 3.17654 3.18293 3.18991 3.19228 3.20018 3.21739 3.30260 3.30533 3.30784 3.31708 3.32095 3.32686 3.33711 3.34220 3.35203 3.36137 3.36501 3.37400 3.38382 3.39652 3.68401 3.68714 3.69244 3.70914 3.71598 3.72414 3.73228 3.73844 3.74073 3.75883 3.76207 3.78106 3.79051 3.81900 3.90585 3.91954 3.91981 3.92443 3.93102 3.93579 3.93812 3.94452 3.95249 3.95364 3.96679 3.97297 4.00154 4.00395 5.00670 5.01416 5.01572 5.02212 5.02886 5.03544 5.03837 5.04334 5.05274 5.06135 5.06609 5.07994 5.10281 5.13988 5.37875 5.39122 5.40955 5.42076 5.43246 5.44499 5.46051 5.47388 5.47779 5.48270 5.49401 5.51373 5.55237 5.57136 5.65088 5.66152 5.66828 5.67112 5.67513 5.67798 5.69912 5.70818 5.72014 5.75175 5.77691 5.78926 5.79607 5.85630 49.88518 49.90819 49.91259 49.91922 49.92010 49.92799 49.93140 49.93551 49.93881 49.94634 49.95282 49.96187 49.96526 49.99010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.779227 0.353622 0.374722 -0.791432 0.360306 -0.795782 0.383646 0.425570 0.429587 -0.746821 0.391568 -0.772130 0.403195 -0.784040 0.445466 0.325184 -0.688879 0.378805 0.306978 -0.767526 0.404556 0.374382 -0.787929 0.394543 0.412859 -0.758476 0.379673 0.388113 -0.776058 0.347675 0.428729 -0.785434 0.358224 0.412952 -0.791085 0.377400 0.404991 -0.794825 0.438634 0.416998 0.343645 0.357618 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.004611 -0.005555 0.017452 -0.001631 0.005788 -0.013390 -0.003096 0.011411 0.019474 0.009310 0.000346 -0.014258 -0.008693 -0.012546 0.00000 -4.16159712e-01 -3.96570732e-01 2.67474217e-01 1.61996119e+02 4.19159182e-01 1.53266825e+02 1.22748366e-01 1.77588775e+00 1.57294149e+02 -5.3109 -0.0007 0.0006 0.0007 3.9975 14.3963 33.0450 37.3553 52.5908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0161 37.1941 52.5277 54.5180 56.5798 59.4290 61.2340 69.3910 69.6325 75.6222 79.1593 91.2813 104.2935 106.9733 125.7752 136.0880 147.7731 162.6642 170.6687 172.8940 177.9034 183.1536 189.2650 200.0020 204.3288 205.6602 211.1491 212.3661 223.6024 226.5286 235.6978 238.4462 257.4613 262.1638 264.2474 271.6166 276.0709 278.1251 281.5306 292.4138 304.8501 316.6768 390.8269 420.9867 446.4202 452.6241 467.6146 474.7725 485.4891 512.9510 525.7764 538.4300 542.8327 561.9197 576.7503 580.9797 595.5523 601.8163 616.1123 630.1709 632.0501 652.0221 656.3802 681.1679 692.0220 698.6743 704.9484 712.8098 735.6745 746.5111 766.4424 771.0474 789.5464 820.0855 863.0913 889.2289 898.7595 921.3047 1597.1173 1601.2688 1605.0177 1613.1975 1616.6830 1619.2397 1622.3267 1634.1669 1648.7067 1657.1131 1659.3553 1663.3951 1669.1619 1675.2541 3191.5618 3221.9051 3257.7388 3276.5742 3369.8695 3396.3368 3415.2189 3432.5597 3464.6594 3467.0573 3480.9720 3494.5937 3505.3581 3513.8755 3525.4507 3546.6375 3549.0316 3552.3522 3572.5342 3595.3194 3629.4256 3668.1191 3821.3289 3828.8087 3830.9973 3831.4570 3835.5665 3836.0325 5.2210 6.4560 6.6956 6.7666 6.7083 6.7285 6.9332 6.4615 6.5348 6.7911 6.5608 6.6815 7.6889 6.4619 5.8869 5.3471 5.7148 3.4720 5.1136 4.2557 3.0364 4.2734 6.9533 4.0077 5.0829 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1295.2437686033 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0455293564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.572656 0.000000 6.957431 5.153411 0.000000 3.687241 3.075425 5.466418 0.000000 3.187732 2.330988 5.150374 0.982728 0.000000 2.782476 1.938312 5.134761 2.789602 1.810825 0.000000 3.163677 2.356424 4.327595 3.196537 2.273945 0.975772 0.000000 4.603010 2.929251 5.294863 0.978638 1.553971 3.242065 3.594472 0.000000 1.820407 2.837958 5.757668 2.969445 2.103850 0.979694 1.556614 3.652663 0.000000 5.527976 0.973286 5.060763 3.620542 3.036425 2.860672 3.108280 3.220049 3.790406 0.000000 5.773649 1.530192 4.315516 4.075097 3.427945 3.005054 2.940693 3.714245 3.984056 0.985020 0.000000 6.476026 5.377670 0.978290 5.352619 5.037978 4.999987 4.142073 5.346735 5.478369 5.455845 4.773434 0.000000 6.292526 5.401528 1.542534 4.852426 4.703757 5.003207 4.247709 4.842799 5.425646 5.511214 4.965812 0.981489 0.000000 4.404959 3.796265 3.051736 4.454244 3.725261 2.842115 1.866869 4.746076 3.234074 4.238676 3.665080 2.695971 3.107852 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4.310685 3.722063 4.900700 5.200015 3.198876 2.267740 3.229767 3.706495 3.209455 2.981495 3.647379 7.702098 6.889854 8.133926 0.979707 0.000000 5.588156 3.001511 2.928228 4.761553 4.013953 3.153024 2.439640 4.693967 3.962577 3.029291 2.169891 3.210920 3.733976 1.951976 2.159431 2.332353 6.863427 6.171286 7.334133 0.975226 1.541765 0.000000 7.347036 4.817297 3.283453 4.296064 4.504245 5.478500 5.168285 3.645101 6.163737 4.492184 4.263933 3.771606 3.264855 5.039229 4.459403 5.884561 6.933980 5.993428 7.067892 4.413572 3.704285 4.521864 0.000000 6.850739 4.961082 3.006232 4.007581 4.249225 5.265674 4.891560 3.543159 5.838291 4.820544 4.581885 3.255173 2.563918 4.644380 4.006998 5.503579 6.482861 5.589983 6.517782 4.618853 3.963962 4.519211 0.979390 0.000000 6.845436 4.079318 3.782728 3.596599 3.825341 4.903197 4.746533 2.833711 5.609677 3.748781 3.694824 4.235574 3.760554 4.967820 4.565644 5.861808 6.304668 5.338127 6.531953 4.223694 3.679895 4.358868 0.980181 1.562743 0.000000 2.817120 5.147704 5.005197 4.130394 3.710665 3.441957 2.982074 4.880031 3.026118 5.895766 5.727767 4.266405 4.098005 2.864237 3.174279 3.242725 4.423689 4.260476 4.414720 5.585984 5.806159 4.666893 6.203571 5.485910 6.072945 0.000000 1.848124 4.851572 5.660277 3.850196 3.372268 3.006784 2.800759 4.696494 2.366063 5.696261 5.663467 5.015701 4.847453 3.248362 3.762157 3.635969 3.747195 3.703356 3.858001 5.767909 6.108239 4.880466 6.579256 5.933450 6.307124 0.977369 0.000000 3.169795 4.556994 4.241886 4.062420 3.496604 2.972544 2.298508 4.683118 2.800141 5.241056 4.958370 3.568979 3.562246 1.888654 2.274415 2.307134 4.869629 4.553826 4.997442 4.663554 4.904812 3.726465 5.711202 5.073685 5.597360 0.977218 1.546503 0.000000 6.194334 3.027381 5.037292 2.783212 3.007823 4.194633 4.395623 1.836282 4.900264 2.720742 3.138707 5.417093 5.026202 5.267841 5.201928 6.173596 5.425795 4.456338 5.861268 4.381227 4.203228 4.549801 2.782260 3.190948 1.802655 6.205344 6.156720 5.785049 0.000000 6.901683 3.615938 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2.507458 3.908310 3.195928 3.624959 3.727325 7.292547 7.802920 6.492267 5.028350 5.589320 4.902816 0.964610 0.000000 7.631670 4.723996 2.181373 5.142497 5.022366 5.437955 4.926709 4.595038 6.234495 4.293498 3.714585 3.007442 2.967905 4.398379 3.758084 5.070853 7.803938 6.894969 8.033577 3.251561 2.352239 3.506107 1.725122 2.159333 2.222063 6.278382 6.727654 5.573232 3.649251 4.300323 3.673682 0.990611 1.569398 0.000000 4.029073 5.156960 4.891140 2.775435 3.079062 4.155037 3.976486 3.340339 4.035254 5.698621 5.739046 4.351278 3.622708 4.212837 4.063957 5.018403 3.661242 3.158468 3.376540 6.021594 5.915521 5.369045 4.586428 3.773104 4.446528 2.792621 3.066483 3.097820 4.735697 5.538204 5.033826 5.910635 6.772770 5.393044 0.000000 3.727893 4.372107 4.961917 1.797555 2.204350 3.543258 3.539297 2.399312 3.505480 4.918003 5.079331 4.579077 3.908581 4.155228 4.127638 5.034220 3.095945 2.410390 3.019154 5.615878 5.572085 5.043988 4.279230 3.615763 3.942332 3.112692 3.152456 3.273418 3.928436 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7.613716 6.287170 8.293913 7.810860 7.774516 3.517317 2.547530 3.900996 7.044631 7.712560 6.716733 8.689445 9.651043 8.534187 4.936133 4.666578 4.321885 7.215954 6.368637 1.564709 7.901062 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8532,-.1976,-1.2174;-.0962,2.4061,-1.3416;2.8968,-1.6888,-.4296;-1.4353,1.2373,1.1682;-1.3422,1.1697,.1922;-1.3482,.9501,-1.6053;-.763,.1881,-1.7755;-.6561,1.7532,1.4586;-2.2584,.5876,-1.61;.769,2.8346,-1.2188;1.3934,2.1805,-1.6095;2.1938,-2.3687,-.4056;1.8257,-2.2936,.5011;.3318,-1.3013,-2.0371;1.0042,-1.7355,-1.4469;.385,-1.757,-2.8869;-4.1802,.9354,1.2708;-3.2247,1.1233,1.3813;-4.3727,.2418,1.914;2.3099,.8261,-2.3193;2.9412,.5233,-1.634;1.6144,.1425,-2.3208;2.6908,.441,2.0609;2.1144,-.3465,2.144;2.0894,1.1941,1.8826;-2.0517,-2.3276,-.8248;-2.7327,-1.6538,-1.0188;-1.248,-2.0024,-1.2757;.9908,2.5653,1.4794;1.1252,3.4197,1.9074;.9808,2.7408,.5051;3.9184,-.1526,-.2782;4.8792,-.1496,-.1922;3.5519,.1186,.6012;-1.4672,-1.4723,1.7685;-1.4606,-.501,1.6253;-1.6806,-1.8391,.8822;1.1663,-1.9123,2.1294;.185,-1.7933,2.043;-4.0915,.1926,-.3445;1.3023,-2.5368,2.8523;-4.642,-.1439,-1.77; 0.3974974 0.2502200 0.2417349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.63D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74675319553 -1070.74675319557 -0.000000000038 -1070.74675320 2 1.067087709833e+03 -5.120938105728e+03 1.687891940686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT288.400S Tue Nov 5 05:31:42 2024 -19.13188 -19.13022 -19.12828 -19.12681 -19.12646 -19.12626 -19.12041 -19.11942 -19.11562 -19.11533 -19.11525 -19.11452 -19.11319 -19.11164 -1.03030 -1.02486 -1.02238 -1.01913 -1.01680 -1.01207 -1.00954 -1.00744 -1.00580 -1.00019 -0.99782 -0.99210 -0.99147 -0.98887 -0.54934 -0.54139 -0.54012 -0.53889 -0.53579 -0.53478 -0.53345 -0.52922 -0.52631 -0.52516 -0.52282 -0.52076 -0.51974 -0.51582 -0.44966 -0.44187 -0.43161 -0.42605 -0.41709 -0.40934 -0.40394 -0.39803 -0.39301 -0.38641 -0.38212 -0.38174 -0.37383 -0.36252 -0.33139 -0.32939 -0.32849 -0.32718 -0.32613 -0.32589 -0.32461 -0.32102 -0.31927 -0.31874 -0.31579 -0.31517 -0.31423 -0.31355 -0.00101 0.02657 0.03756 0.04178 0.05520 0.06609 0.07585 0.08415 0.09072 0.09192 0.10165 0.10754 0.11527 0.11706 0.12174 0.12304 0.12731 0.13242 0.13642 0.15159 0.15445 0.15935 0.16219 0.16555 0.17269 0.17720 0.17835 0.18331 0.18519 0.18904 0.19194 0.19847 0.20029 0.20521 0.21124 0.21881 0.22028 0.22225 0.22958 0.23265 0.23406 0.23696 0.24401 0.24627 0.25135 0.25379 0.25768 0.25941 0.26353 0.26966 0.27042 0.27380 0.27503 0.27982 0.28115 0.28751 0.29029 0.29138 0.29272 0.29593 0.29968 0.30182 0.30451 0.30858 0.31769 0.32286 0.33176 0.33926 0.35313 0.37689 0.38515 0.39598 0.40225 0.42299 0.44052 0.44306 0.45341 0.46064 0.47422 0.48152 0.48942 0.50250 0.51261 0.51994 0.52525 0.53623 0.53779 0.55127 0.56014 0.56891 0.57124 0.57831 0.58308 0.59109 0.59326 0.60053 0.61094 0.61677 0.62708 0.63210 0.63682 0.65078 0.66046 0.66254 0.66929 0.67975 0.68395 0.68710 0.69276 0.70258 0.71088 0.71269 0.93623 0.95066 0.95208 0.96115 0.96951 0.97537 0.97820 0.98318 0.99357 1.00092 1.01047 1.02043 1.02758 1.03452 1.03965 1.04258 1.04450 1.05639 1.06036 1.06744 1.07154 1.07819 1.08051 1.08214 1.08664 1.09017 1.09638 1.09798 1.10138 1.10675 1.10748 1.12031 1.13014 1.13247 1.13894 1.15014 1.15519 1.16114 1.16420 1.16698 1.18067 1.20710 1.24574 1.25506 1.27149 1.27529 1.28455 1.29013 1.30190 1.30469 1.31516 1.31911 1.32427 1.32710 1.33900 1.34483 1.35374 1.36167 1.36430 1.37160 1.37905 1.38943 1.38992 1.39710 1.39979 1.41552 1.43189 1.43470 1.44196 1.44960 1.45698 1.46268 1.48824 1.49596 1.50883 1.51641 1.51735 1.52757 1.53709 1.54224 1.55366 1.57210 1.57438 1.59031 1.60729 1.61011 1.61587 1.62557 1.63804 1.64805 1.65907 1.66979 1.67728 1.69407 1.69665 1.70692 1.71841 1.73207 1.74133 1.74462 1.75778 1.76947 1.77732 1.78676 1.78814 1.80866 1.81161 1.81600 1.84013 1.84387 1.85399 1.89334 2.02217 2.02516 2.04515 2.05300 2.05768 2.06372 2.15407 2.18909 2.20893 2.21958 2.23441 2.25718 2.30191 2.31960 2.33429 2.34404 2.34946 2.36492 2.37663 2.38348 2.39193 2.40821 2.41570 2.43551 2.45556 2.46720 2.47310 2.51480 2.53685 2.54843 2.57247 2.59087 2.61399 2.66031 2.67006 2.68701 2.69692 2.71394 2.71829 2.72196 2.73406 2.74351 2.75049 2.76245 2.77253 2.78416 2.79253 2.81209 2.82032 2.83159 2.83495 2.84360 2.86093 2.86942 2.90320 2.90612 3.07029 3.07597 3.07891 3.08266 3.08834 3.09424 3.10073 3.10162 3.10910 3.11031 3.11270 3.11962 3.12108 3.12638 3.13262 3.13959 3.14818 3.15081 3.15467 3.16039 3.16577 3.17082 3.17654 3.18293 3.18991 3.19228 3.20018 3.21739 3.30260 3.30533 3.30785 3.31708 3.32095 3.32686 3.33711 3.34220 3.35203 3.36137 3.36501 3.37400 3.38382 3.39653 3.68401 3.68715 3.69244 3.70914 3.71598 3.72414 3.73228 3.73844 3.74073 3.75883 3.76207 3.78106 3.79051 3.81900 3.90585 3.91954 3.91981 3.92443 3.93102 3.93579 3.93812 3.94452 3.95249 3.95364 3.96679 3.97297 4.00154 4.00395 5.00671 5.01416 5.01572 5.02212 5.02886 5.03544 5.03837 5.04334 5.05274 5.06135 5.06609 5.07994 5.10281 5.13988 5.37875 5.39122 5.40955 5.42076 5.43246 5.44499 5.46051 5.47388 5.47779 5.48270 5.49401 5.51373 5.55237 5.57136 5.65088 5.66152 5.66828 5.67112 5.67513 5.67798 5.69912 5.70818 5.72014 5.75175 5.77691 5.78926 5.79607 5.85630 49.88518 49.90819 49.91259 49.91922 49.92010 49.92799 49.93140 49.93551 49.93881 49.94634 49.95282 49.96187 49.96526 49.99010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.779227 0.353622 0.374723 -0.791432 0.360306 -0.795782 0.383646 0.425570 0.429587 -0.746821 0.391568 -0.772130 0.403195 -0.784039 0.445466 0.325183 -0.688878 0.378805 0.306978 -0.767526 0.404556 0.374382 -0.787930 0.394544 0.412860 -0.758476 0.379673 0.388113 -0.776058 0.347675 0.428729 -0.785434 0.358224 0.412952 -0.791084 0.377400 0.404991 -0.794824 0.438634 0.416998 0.343644 0.357618 -0.00000 -1.0578 -1.0080 0.6799 1.6116 -83.2225 -111.6676 -94.2573 -2.3108 11.9469 10.2463 13.1600 -15.2851 2.1251 -2.3108 11.9469 10.2463 -3.9665 38.2374 3.8292 31.8395 -19.6653 -29.8037 -42.8180 -48.8663 61.6983 11.5082 -2462.5060 -1740.1935 -1408.6754 113.8543 159.8230 -0.4889 97.8654 67.3236 80.2088 -998.5547 -812.9388 -436.8970 -50.6632 100.1879 -71.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7467532 RMSD=6.423e-09 Dipole=-0.0586939,0.210251,-0.5952729 Quadrupole=2.2710411,13.3073288,-15.5783699,5.3481479,0.6826356,-3.4683033 PG=C01 [X(H28O14)] 0 0.3740808654 3.9166658798 -0.9240169432 0 -0.3443894183 1.0203472345 2.5407078761 0 1.8656257781 -2.8265493593 -0.0812892301 0 -1.9026704746 1.133367524 -0.1082971521 0 -1.0726020506 1.3808260364 0.3559273542 0 0.4785877378 1.980921889 1.0720154862 0 1.1645367229 1.3596154568 0.7628511458 0 -2.2882968343 0.4160687514 0.4343888039 0 0.52439904 2.7462871496 0.4621643482 0 -0.5304179319 0.2669600355 3.128149177 0 0.2747747482 -0.2914793297 3.027776221 0 2.1113944962 -2.3218377127 -0.8824858261 0 1.2808924878 -2.2915987905 -1.4046658517 0 2.4397256504 0.1648511171 0.1058659672 0 2.3486499167 -0.742830366 -0.2901453978 0 3.3878896619 0.3298050095 0.1861166121 0 -2.3168850672 3.5517564988 -1.3795524053 0 -2.3367146496 2.674008242 -0.9439853459 0 -2.4594138616 3.3673342238 -2.3162706636 0 1.7938746367 -1.1384452073 2.6362566474 0 1.5434541295 -2.0169856281 2.282305053 0 2.0634320173 -0.6322068225 1.8475062662 0 -1.3837792463 -3.1122299613 0.293970611 0 -1.0989299773 -2.7647970097 -0.5762918031 0 -1.791253318 -2.3542613926 0.7632278951 0 1.6337506453 1.7207358546 -2.1598527434 0 1.2700016609 2.5417508148 -1.7740143707 0 1.951057252 1.2070152834 -1.3915023466 0 -2.4716499865 -0.9432657723 1.655258041 0 -3.2823276357 -1.0542235907 2.1669632978 0 -1.8031907368 -0.5554777585 2.2741444666 0 1.0423986716 -3.5211171256 1.4241500486 0 1.1503158047 -4.4304525876 1.7273596367 0 0.1199239198 -3.4451925401 1.0711837241 0 -0.8104743384 0.4310066751 -2.5612214314 0 -1.2599271126 0.6617356931 -1.7193987508 0 0.0656490198 0.869921154 -2.4878810378 0 -0.3533566689 -2.191722825 -2.1468181668 0 -0.5356581458 -1.2400244844 -2.3606566639 0 -0.5885793483 3.9004336091 -1.1337809021 0 -0.5383672115 -2.6917901355 -2.9510567321 0 0.6348600819 4.8447685936 -0.8893591225 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3741,3.9167,-.924;-.3444,1.0203,2.5407;1.8656,-2.8265,-.0813;-1.9027,1.1334,-.1083;-1.0726,1.3808,.3559;.4786,1.9809,1.072;1.1645,1.3596,.7629;-2.2883,.4161,.4344;.5244,2.7463,.4622;-.5304,.267,3.1281;.2748,-.2915,3.0278;2.1114,-2.3218,-.8825;1.2809,-2.2916,-1.4047;2.4397,.1649,.1059;2.3487,-.7428,-.2901;3.3879,.3298,.1861;-2.3169,3.5518,-1.3796;-2.3367,2.674,-.944;-2.4594,3.3673,-2.3163;1.7939,-1.1384,2.6363;1.5435,-2.017,2.2823;2.0634,-.6322,1.8475;-1.3838,-3.1122,.294;-1.0989,-2.7648,-.5763;-1.7913,-2.3543,.7632;1.6338,1.7207,-2.1599;1.27,2.5418,-1.774;1.9511,1.207,-1.3915;-2.4716,-.9433,1.6553;-3.2823,-1.0542,2.167;-1.8032,-.5555,2.2741;1.0424,-3.5211,1.4242;1.1503,-4.4305,1.7274;.1199,-3.4452,1.0712;-.8105,.431,-2.5612;-1.2599,.6617,-1.7194;.0656,.8699,-2.4879;-.3534,-2.1917,-2.1468;-.5357,-1.24,-2.3607;-.5886,3.9004,-1.1338;-.5384,-2.6918,-2.9511;.6349,4.8448,-.8894; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1295.2437686033 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0455293564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.572656 0.000000 6.957431 5.153411 0.000000 3.687241 3.075425 5.466418 0.000000 3.187732 2.330988 5.150374 0.982728 0.000000 2.782476 1.938312 5.134761 2.789602 1.810825 0.000000 3.163677 2.356424 4.327595 3.196537 2.273945 0.975772 0.000000 4.603010 2.929251 5.294863 0.978638 1.553971 3.242065 3.594472 0.000000 1.820407 2.837958 5.757668 2.969445 2.103850 0.979694 1.556614 3.652663 0.000000 5.527976 0.973286 5.060763 3.620542 3.036425 2.860672 3.108280 3.220049 3.790406 0.000000 5.773649 1.530192 4.315516 4.075097 3.427945 3.005054 2.940693 3.714245 3.984056 0.985020 0.000000 6.476026 5.377670 0.978290 5.352619 5.037978 4.999987 4.142073 5.346735 5.478369 5.455845 4.773434 0.000000 6.292526 5.401528 1.542534 4.852426 4.703757 5.003207 4.247709 4.842799 5.425646 5.511214 4.965812 0.981489 0.000000 4.404959 3.796265 3.051736 4.454244 3.725261 2.842115 1.866869 4.746076 3.234074 4.238676 3.665080 2.695971 3.107852 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7.613716 6.287170 8.293913 7.810860 7.774516 3.517317 2.547530 3.900996 7.044631 7.712560 6.716733 8.689445 9.651043 8.534187 4.936133 4.666578 4.321885 7.215954 6.368637 1.564709 7.901062 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8532,-.1976,-1.2174;-.0962,2.4061,-1.3416;2.8968,-1.6888,-.4296;-1.4353,1.2373,1.1682;-1.3422,1.1697,.1922;-1.3482,.9501,-1.6053;-.763,.1881,-1.7755;-.6561,1.7532,1.4586;-2.2584,.5876,-1.61;.769,2.8346,-1.2188;1.3934,2.1805,-1.6095;2.1938,-2.3687,-.4056;1.8257,-2.2936,.5011;.3318,-1.3013,-2.0371;1.0042,-1.7355,-1.4469;.385,-1.757,-2.8869;-4.1802,.9354,1.2708;-3.2247,1.1233,1.3813;-4.3727,.2418,1.914;2.3099,.8261,-2.3193;2.9412,.5233,-1.634;1.6144,.1425,-2.3208;2.6908,.441,2.0609;2.1144,-.3465,2.144;2.0894,1.1941,1.8826;-2.0517,-2.3276,-.8248;-2.7327,-1.6538,-1.0188;-1.248,-2.0024,-1.2757;.9908,2.5653,1.4794;1.1252,3.4197,1.9074;.9808,2.7408,.5051;3.9184,-.1526,-.2782;4.8792,-.1496,-.1922;3.5519,.1186,.6012;-1.4672,-1.4723,1.7685;-1.4606,-.501,1.6253;-1.6806,-1.8391,.8822;1.1663,-1.9123,2.1294;.185,-1.7933,2.043;-4.0915,.1926,-.3445;1.3023,-2.5368,2.8523;-4.642,-.1439,-1.77; 0.3974974 0.2502200 0.2417349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.63D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74675319554 -1070.74675319561 -0.000000000072 -1070.74675320 2 1.067087709833e+03 -5.120938105728e+03 1.687891940686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11068.800S Tue Nov 5 05:58:06 2024 -19.13188 -19.13022 -19.12828 -19.12681 -19.12646 -19.12626 -19.12041 -19.11942 -19.11562 -19.11533 -19.11525 -19.11452 -19.11319 -19.11164 -1.03030 -1.02486 -1.02238 -1.01913 -1.01680 -1.01207 -1.00954 -1.00744 -1.00580 -1.00019 -0.99782 -0.99210 -0.99147 -0.98887 -0.54934 -0.54139 -0.54012 -0.53889 -0.53579 -0.53478 -0.53345 -0.52922 -0.52631 -0.52516 -0.52282 -0.52076 -0.51974 -0.51582 -0.44966 -0.44187 -0.43161 -0.42605 -0.41709 -0.40934 -0.40394 -0.39803 -0.39301 -0.38641 -0.38212 -0.38174 -0.37383 -0.36252 -0.33139 -0.32939 -0.32849 -0.32718 -0.32613 -0.32589 -0.32461 -0.32102 -0.31927 -0.31874 -0.31579 -0.31517 -0.31423 -0.31355 -0.00101 0.02657 0.03756 0.04178 0.05520 0.06609 0.07585 0.08415 0.09072 0.09192 0.10165 0.10754 0.11527 0.11706 0.12174 0.12304 0.12731 0.13242 0.13642 0.15159 0.15445 0.15935 0.16219 0.16555 0.17269 0.17720 0.17835 0.18331 0.18519 0.18904 0.19194 0.19847 0.20029 0.20521 0.21124 0.21881 0.22028 0.22225 0.22958 0.23265 0.23406 0.23696 0.24401 0.24627 0.25135 0.25379 0.25768 0.25941 0.26353 0.26966 0.27042 0.27380 0.27503 0.27982 0.28115 0.28751 0.29029 0.29138 0.29272 0.29593 0.29968 0.30182 0.30451 0.30858 0.31769 0.32286 0.33176 0.33926 0.35313 0.37689 0.38515 0.39598 0.40225 0.42299 0.44052 0.44306 0.45341 0.46064 0.47422 0.48152 0.48942 0.50250 0.51261 0.51994 0.52525 0.53623 0.53779 0.55127 0.56014 0.56891 0.57124 0.57831 0.58308 0.59109 0.59326 0.60053 0.61094 0.61677 0.62708 0.63210 0.63682 0.65078 0.66046 0.66254 0.66929 0.67975 0.68395 0.68710 0.69276 0.70258 0.71088 0.71269 0.93623 0.95066 0.95208 0.96115 0.96951 0.97537 0.97820 0.98318 0.99357 1.00092 1.01047 1.02043 1.02758 1.03452 1.03965 1.04258 1.04450 1.05639 1.06036 1.06744 1.07154 1.07819 1.08051 1.08214 1.08664 1.09017 1.09638 1.09798 1.10138 1.10675 1.10748 1.12031 1.13014 1.13247 1.13894 1.15014 1.15519 1.16114 1.16420 1.16698 1.18067 1.20710 1.24574 1.25506 1.27149 1.27529 1.28455 1.29013 1.30190 1.30469 1.31516 1.31911 1.32427 1.32710 1.33900 1.34483 1.35374 1.36167 1.36430 1.37160 1.37905 1.38943 1.38992 1.39710 1.39979 1.41552 1.43189 1.43470 1.44196 1.44960 1.45698 1.46268 1.48824 1.49596 1.50883 1.51641 1.51735 1.52757 1.53709 1.54224 1.55366 1.57210 1.57438 1.59031 1.60729 1.61011 1.61587 1.62557 1.63804 1.64805 1.65907 1.66979 1.67728 1.69407 1.69665 1.70692 1.71841 1.73207 1.74133 1.74462 1.75778 1.76947 1.77732 1.78676 1.78814 1.80866 1.81161 1.81600 1.84013 1.84387 1.85399 1.89334 2.02217 2.02516 2.04515 2.05300 2.05768 2.06372 2.15407 2.18909 2.20893 2.21958 2.23441 2.25718 2.30191 2.31960 2.33429 2.34404 2.34946 2.36492 2.37663 2.38348 2.39193 2.40821 2.41570 2.43551 2.45556 2.46720 2.47310 2.51480 2.53685 2.54843 2.57247 2.59087 2.61399 2.66031 2.67006 2.68701 2.69692 2.71394 2.71829 2.72196 2.73406 2.74351 2.75049 2.76245 2.77253 2.78416 2.79253 2.81209 2.82032 2.83159 2.83495 2.84360 2.86093 2.86942 2.90320 2.90612 3.07029 3.07597 3.07891 3.08266 3.08834 3.09424 3.10073 3.10162 3.10910 3.11031 3.11270 3.11962 3.12108 3.12638 3.13262 3.13959 3.14818 3.15081 3.15467 3.16039 3.16577 3.17082 3.17654 3.18293 3.18991 3.19228 3.20018 3.21739 3.30260 3.30533 3.30785 3.31708 3.32095 3.32686 3.33711 3.34220 3.35203 3.36137 3.36501 3.37400 3.38382 3.39653 3.68401 3.68715 3.69244 3.70914 3.71598 3.72414 3.73228 3.73844 3.74073 3.75883 3.76207 3.78106 3.79051 3.81900 3.90585 3.91954 3.91981 3.92443 3.93102 3.93579 3.93812 3.94452 3.95249 3.95364 3.96679 3.97297 4.00154 4.00395 5.00671 5.01416 5.01572 5.02212 5.02886 5.03544 5.03837 5.04334 5.05274 5.06135 5.06609 5.07994 5.10281 5.13988 5.37875 5.39122 5.40955 5.42076 5.43246 5.44499 5.46051 5.47388 5.47779 5.48270 5.49401 5.51373 5.55237 5.57136 5.65088 5.66152 5.66828 5.67112 5.67513 5.67798 5.69912 5.70818 5.72014 5.75175 5.77691 5.78926 5.79607 5.85630 49.88518 49.90819 49.91259 49.91922 49.92010 49.92799 49.93140 49.93551 49.93881 49.94634 49.95282 49.96187 49.96526 49.99010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.779227 0.353622 0.374723 -0.791432 0.360306 -0.795782 0.383646 0.425570 0.429587 -0.746821 0.391568 -0.772130 0.403195 -0.784039 0.445466 0.325183 -0.688878 0.378805 0.306978 -0.767526 0.404556 0.374382 -0.787930 0.394544 0.412860 -0.758476 0.379673 0.388113 -0.776058 0.347675 0.428729 -0.785434 0.358224 0.412952 -0.791084 0.377400 0.404991 -0.794824 0.438634 0.416998 0.343644 0.357618 -0.00000 -1.0578 -1.0080 0.6799 1.6116 -83.2225 -111.6676 -94.2573 -2.3108 11.9469 10.2463 13.1600 -15.2851 2.1251 -2.3108 11.9469 10.2463 -3.9665 38.2374 3.8292 31.8395 -19.6653 -29.8037 -42.8180 -48.8663 61.6983 11.5082 -2462.5060 -1740.1935 -1408.6754 113.8543 159.8230 -0.4889 97.8654 67.3236 80.2088 -998.5547 -812.9388 -436.8970 -50.6632 100.1879 -71.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7467532 RMSD=6.423e-09 Dipole=-0.0586939,0.210251,-0.5952729 Quadrupole=2.2710411,13.3073288,-15.5783699,5.3481479,0.6826356,-3.4683033 PG=C01 [X(H28O14)] 0 0.3740808654 3.9166658798 -0.9240169432 0 -0.3443894183 1.0203472345 2.5407078761 0 1.8656257781 -2.8265493593 -0.0812892301 0 -1.9026704746 1.133367524 -0.1082971521 0 -1.0726020506 1.3808260364 0.3559273542 0 0.4785877378 1.980921889 1.0720154862 0 1.1645367229 1.3596154568 0.7628511458 0 -2.2882968343 0.4160687514 0.4343888039 0 0.52439904 2.7462871496 0.4621643482 0 -0.5304179319 0.2669600355 3.128149177 0 0.2747747482 -0.2914793297 3.027776221 0 2.1113944962 -2.3218377127 -0.8824858261 0 1.2808924878 -2.2915987905 -1.4046658517 0 2.4397256504 0.1648511171 0.1058659672 0 2.3486499167 -0.742830366 -0.2901453978 0 3.3878896619 0.3298050095 0.1861166121 0 -2.3168850672 3.5517564988 -1.3795524053 0 -2.3367146496 2.674008242 -0.9439853459 0 -2.4594138616 3.3673342238 -2.3162706636 0 1.7938746367 -1.1384452073 2.6362566474 0 1.5434541295 -2.0169856281 2.282305053 0 2.0634320173 -0.6322068225 1.8475062662 0 -1.3837792463 -3.1122299613 0.293970611 0 -1.0989299773 -2.7647970097 -0.5762918031 0 -1.791253318 -2.3542613926 0.7632278951 0 1.6337506453 1.7207358546 -2.1598527434 0 1.2700016609 2.5417508148 -1.7740143707 0 1.951057252 1.2070152834 -1.3915023466 0 -2.4716499865 -0.9432657723 1.655258041 0 -3.2823276357 -1.0542235907 2.1669632978 0 -1.8031907368 -0.5554777585 2.2741444666 0 1.0423986716 -3.5211171256 1.4241500486 0 1.1503158047 -4.4304525876 1.7273596367 0 0.1199239198 -3.4451925401 1.0711837241 0 -0.8104743384 0.4310066751 -2.5612214314 0 -1.2599271126 0.6617356931 -1.7193987508 0 0.0656490198 0.869921154 -2.4878810378 0 -0.3533566689 -2.191722825 -2.1468181668 0 -0.5356581458 -1.2400244844 -2.3606566639 0 -0.5885793483 3.9004336091 -1.1337809021 0 -0.5383672115 -2.6917901355 -2.9510567321 0 0.6348600819 4.8447685936 -0.8893591225 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3741,3.9167,-.924;-.3444,1.0203,2.5407;1.8656,-2.8265,-.0813;-1.9027,1.1334,-.1083;-1.0726,1.3808,.3559;.4786,1.9809,1.072;1.1645,1.3596,.7629;-2.2883,.4161,.4344;.5244,2.7463,.4622;-.5304,.267,3.1281;.2748,-.2915,3.0278;2.1114,-2.3218,-.8825;1.2809,-2.2916,-1.4047;2.4397,.1649,.1059;2.3487,-.7428,-.2901;3.3879,.3298,.1861;-2.3169,3.5518,-1.3796;-2.3367,2.674,-.944;-2.4594,3.3673,-2.3163;1.7939,-1.1384,2.6363;1.5435,-2.017,2.2823;2.0634,-.6322,1.8475;-1.3838,-3.1122,.294;-1.0989,-2.7648,-.5763;-1.7913,-2.3543,.7632;1.6338,1.7207,-2.1599;1.27,2.5418,-1.774;1.9511,1.207,-1.3915;-2.4716,-.9433,1.6553;-3.2823,-1.0542,2.167;-1.8032,-.5555,2.2741;1.0424,-3.5211,1.4242;1.1503,-4.4305,1.7274;.1199,-3.4452,1.0712;-.8105,.431,-2.5612;-1.2599,.6617,-1.7194;.0656,.8699,-2.4879;-.3534,-2.1917,-2.1468;-.5357,-1.24,-2.3607;-.5886,3.9004,-1.1338;-.5384,-2.6918,-2.9511;.6349,4.8448,-.8894; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1295.2437686033 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0455293564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.572656 0.000000 6.957431 5.153411 0.000000 3.687241 3.075425 5.466418 0.000000 3.187732 2.330988 5.150374 0.982728 0.000000 2.782476 1.938312 5.134761 2.789602 1.810825 0.000000 3.163677 2.356424 4.327595 3.196537 2.273945 0.975772 0.000000 4.603010 2.929251 5.294863 0.978638 1.553971 3.242065 3.594472 0.000000 1.820407 2.837958 5.757668 2.969445 2.103850 0.979694 1.556614 3.652663 0.000000 5.527976 0.973286 5.060763 3.620542 3.036425 2.860672 3.108280 3.220049 3.790406 0.000000 5.773649 1.530192 4.315516 4.075097 3.427945 3.005054 2.940693 3.714245 3.984056 0.985020 0.000000 6.476026 5.377670 0.978290 5.352619 5.037978 4.999987 4.142073 5.346735 5.478369 5.455845 4.773434 0.000000 6.292526 5.401528 1.542534 4.852426 4.703757 5.003207 4.247709 4.842799 5.425646 5.511214 4.965812 0.981489 0.000000 4.404959 3.796265 3.051736 4.454244 3.725261 2.842115 1.866869 4.746076 3.234074 4.238676 3.665080 2.695971 3.107852 0.000000 5.100159 4.286605 2.149144 4.650474 4.078271 3.573715 2.632718 4.834178 4.008466 4.581861 3.938690 1.703062 2.186537 0.994488 0.000000 4.814666 4.466638 3.514451 5.359330 4.585790 3.460497 2.517227 5.682268 3.757016 4.900269 4.260576 3.130904 3.720455 0.965746 1.567607 0.000000 2.753538 5.066282 7.737032 2.763380 3.045171 4.036381 4.638499 3.622670 3.480459 5.856682 6.396226 7.372642 6.862174 6.025192 6.434089 6.736226 0.000000 2.982115 4.341318 6.975675 1.805642 2.227122 3.531367 4.110922 2.645855 3.188801 5.063484 5.602578 6.689390 6.160890 5.496584 5.835661 6.288363 0.980079 0.000000 3.204501 5.794128 7.878154 3.189940 3.606952 4.694089 5.161874 4.037992 4.124141 6.555536 7.030046 7.437386 6.844300 6.334368 6.641996 7.048367 0.965281 1.542376 0.000000 6.343935 3.040014 3.199984 5.134019 4.445595 3.729247 3.185282 4.891713 4.629189 2.760337 1.782780 3.725961 4.233435 2.918661 3.004682 3.271059 7.417753 6.664436 7.932215 0.000000 6.845156 3.585543 2.519080 5.245520 4.701043 4.310685 3.722063 4.900700 5.200015 3.198876 2.267740 3.229767 3.706495 3.209455 2.981495 3.647379 7.702098 6.889854 8.133926 0.979707 0.000000 5.588156 3.001511 2.928228 4.761553 4.013953 3.153024 2.439640 4.693967 3.962577 3.029291 2.169891 3.210920 3.733976 1.951976 2.159431 2.332353 6.863427 6.171286 7.334133 0.975226 1.541765 0.000000 7.347036 4.817297 3.283453 4.296064 4.504245 5.478500 5.168285 3.645101 6.163737 4.492184 4.263933 3.771606 3.264855 5.039229 4.459403 5.884561 6.933980 5.993428 7.067892 4.413572 3.704285 4.521864 0.000000 6.850739 4.961082 3.006232 4.007581 4.249225 5.265674 4.891560 3.543159 5.838291 4.820544 4.581885 3.255173 2.563918 4.644380 4.006998 5.503579 6.482861 5.589983 6.517782 4.618853 3.963962 4.519211 0.979390 0.000000 6.845436 4.079318 3.782728 3.596599 3.825341 4.903197 4.746533 2.833711 5.609677 3.748781 3.694824 4.235574 3.760554 4.967820 4.565644 5.861808 6.304668 5.338127 6.531953 4.223694 3.679895 4.358868 0.980181 1.562743 0.000000 2.817120 5.147704 5.005197 4.130394 3.710665 3.441957 2.982074 4.880031 3.026118 5.895766 5.727767 4.266405 4.098005 2.864237 3.174279 3.242725 4.423689 4.260476 4.414720 5.585984 5.806159 4.666893 6.203571 5.485910 6.072945 0.000000 1.848124 4.851572 5.660277 3.850196 3.372268 3.006784 2.800759 4.696494 2.366063 5.696261 5.663467 5.015701 4.847453 3.248362 3.762157 3.635969 3.747195 3.703356 3.858001 5.767909 6.108239 4.880466 6.579256 5.933450 6.307124 0.977369 0.000000 3.169795 4.556994 4.241886 4.062420 3.496604 2.972544 2.298508 4.683118 2.800141 5.241056 4.958370 3.568979 3.562246 1.888654 2.274415 2.307134 4.869629 4.553826 4.997442 4.663554 4.904812 3.726465 5.711202 5.073685 5.597360 0.977218 1.546503 0.000000 6.194334 3.027381 5.037292 2.783212 3.007823 4.194633 4.395623 1.836282 4.900264 2.720742 3.138707 5.417093 5.026202 5.267841 5.201928 6.173596 5.425795 4.456338 5.861268 4.381227 4.203228 4.549801 2.782260 3.190948 1.802655 6.205344 6.156720 5.785049 0.000000 6.901683 3.615938 5.890433 3.444680 3.753959 4.955351 5.250976 2.480256 5.642817 3.200377 3.738416 6.324415 5.925421 6.202915 6.151606 7.094441 5.892784 4.946908 6.350334 5.098545 4.922234 5.371899 3.368676 3.901120 2.425670 7.112634 7.013276 6.720431 0.965066 0.000000 5.913444 2.163881 4.915898 2.922007 2.821806 3.617313 3.841744 2.136336 4.427482 1.739448 2.226117 5.329946 5.104834 4.818988 4.883489 5.664883 5.521119 4.590271 6.073796 3.661947 3.651863 3.890846 3.260978 3.674515 2.349177 6.054258 5.951884 5.535136 0.990070 1.564635 0.000000 7.828228 4.877989 1.851074 5.717172 5.444573 5.542050 4.926843 5.251152 6.361926 4.441497 3.686655 2.810977 3.093670 4.156532 3.516245 4.675859 8.316915 7.443524 8.585115 2.776877 1.802747 3.093144 2.707551 3.026397 3.134957 6.377444 6.858457 5.577526 4.364317 5.033944 4.197009 0.000000 8.792424 5.710245 2.520989 6.606546 6.371275 6.479693 5.869869 6.081496 7.314238 5.181965 4.425919 3.490161 3.794908 5.040698 4.370914 5.481078 9.240673 8.352774 9.496661 3.475280 2.507458 3.908310 3.195928 3.624959 3.727325 7.292547 7.802920 6.492267 5.028350 5.589320 4.902816 0.964610 0.000000 7.631670 4.723996 2.181373 5.142497 5.022366 5.437955 4.926709 4.595038 6.234495 4.293498 3.714585 3.007442 2.967905 4.398379 3.758084 5.070853 7.803938 6.894969 8.033577 3.251561 2.352239 3.506107 1.725122 2.159333 2.222063 6.278382 6.727654 5.573232 3.649251 4.300323 3.673682 0.990611 1.569398 0.000000 4.029073 5.156960 4.891140 2.775435 3.079062 4.155037 3.976486 3.340339 4.035254 5.698621 5.739046 4.351278 3.622708 4.212837 4.063957 5.018403 3.661242 3.158468 3.376540 6.021594 5.915521 5.369045 4.586428 3.773104 4.446528 2.792621 3.066483 3.097820 4.735697 5.538204 5.033826 5.910635 6.772770 5.393044 0.000000 3.727893 4.372107 4.961917 1.797555 2.204350 3.543258 3.539297 2.399312 3.505480 4.918003 5.079331 4.579077 3.908581 4.155228 4.127638 5.034220 3.095945 2.410390 3.019154 5.615878 5.572085 5.043988 4.279230 3.615763 3.942332 3.112692 3.152456 3.273418 3.928436 4.705149 4.210122 5.716543 6.604528 5.153465 0.981789 0.000000 3.438525 5.047521 4.763979 3.099372 3.105461 3.752027 3.466210 3.779776 3.526183 5.679670 5.640484 4.117000 3.556034 3.586208 3.555714 4.298752 3.754611 3.377824 3.555624 5.768629 5.768259 5.004309 5.069228 4.268676 4.940966 1.813954 2.180616 2.206908 5.185666 6.048046 5.310481 5.961480 6.858478 5.593755 0.982658 1.546305 0.000000 6.271907 5.682462 3.097305 4.196685 4.420877 5.335165 4.835512 4.148156 5.653423 5.822521 5.548144 2.773169 1.797647 4.292940 3.584322 5.079135 6.118145 5.390348 5.947042 5.347691 4.821365 4.922153 2.804738 1.830532 3.249974 4.388177 5.017972 4.175194 4.527869 5.336805 4.931960 4.057984 4.720402 3.485788 2.694327 3.024365 3.108947 0.000000 5.429826 5.400855 3.671341 3.546101 3.812741 4.815229 4.405121 3.691431 4.998272 5.691926 5.530981 3.219037 2.306422 4.112216 3.585171 4.934029 5.205430 4.535462 4.993051 5.514180 5.146209 4.983307 3.357307 2.413745 3.546364 3.675970 4.231593 3.620914 4.468076 5.298873 4.853517 4.692378 5.452817 4.131596 1.705314 2.133652 2.197641 0.992316 0.000000 0.985383 4.675082 7.237621 3.230342 2.966805 3.112701 3.623035 4.181984 2.262259 5.600854 5.969596 6.787464 6.473760 4.966078 5.558681 5.504891 1.780174 2.143856 2.276510 6.729010 7.157588 6.038714 7.200574 6.707947 6.645771 3.277599 2.389611 3.710886 5.897976 6.534510 5.739720 8.017638 8.978505 7.702082 3.758157 3.358991 3.383136 6.180287 5.285105 0.000000 6.972313 6.631521 3.746052 4.957261 5.273306 6.249284 5.753858 4.917548 6.507859 6.760992 6.493777 3.381876 2.420988 5.135583 4.383350 5.864076 6.679418 6.004513 6.387986 6.250624 5.672514 5.834162 3.379600 2.441120 3.934407 4.981414 5.660881 4.881611 5.292736 6.033662 5.785010 4.725361 5.268983 4.144802 3.158777 3.644690 3.642136 0.964933 1.567228 6.838306 0.000000 0.964667 5.229769 7.811330 4.563290 4.057717 3.474627 3.893154 5.469053 2.498488 6.201175 6.469517 7.317134 7.184054 5.113672 5.875151 5.396361 3.259596 3.680413 3.713949 7.040748 7.613716 6.287170 8.293913 7.810860 7.774516 3.517317 2.547530 3.900996 7.044631 7.712560 6.716733 8.689445 9.651043 8.534187 4.936133 4.666578 4.321885 7.215954 6.368637 1.564709 7.901062 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8532,-.1976,-1.2174;-.0962,2.4061,-1.3416;2.8968,-1.6888,-.4296;-1.4353,1.2373,1.1682;-1.3422,1.1697,.1922;-1.3482,.9501,-1.6053;-.763,.1881,-1.7755;-.6561,1.7532,1.4586;-2.2584,.5876,-1.61;.769,2.8346,-1.2188;1.3934,2.1805,-1.6095;2.1938,-2.3687,-.4056;1.8257,-2.2936,.5011;.3318,-1.3013,-2.0371;1.0042,-1.7355,-1.4469;.385,-1.757,-2.8869;-4.1802,.9354,1.2708;-3.2247,1.1233,1.3813;-4.3727,.2418,1.914;2.3099,.8261,-2.3193;2.9412,.5233,-1.634;1.6144,.1425,-2.3208;2.6908,.441,2.0609;2.1144,-.3465,2.144;2.0894,1.1941,1.8826;-2.0517,-2.3276,-.8248;-2.7327,-1.6538,-1.0188;-1.248,-2.0024,-1.2757;.9908,2.5653,1.4794;1.1252,3.4197,1.9074;.9808,2.7408,.5051;3.9184,-.1526,-.2782;4.8792,-.1496,-.1922;3.5519,.1186,.6012;-1.4672,-1.4723,1.7685;-1.4606,-.501,1.6253;-1.6806,-1.8391,.8822;1.1663,-1.9123,2.1294;.185,-1.7933,2.043;-4.0915,.1926,-.3445;1.3023,-2.5368,2.8523;-4.642,-.1439,-1.77; 0.3974974 0.2502200 0.2417349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 9.27D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 854 854 854 854 854 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75760829756 -1070.78373852007 -0.026130222509 -1070.78384097240 -0.000102452335 -1070.78385875513 -0.000017782731 -1070.78386830581 -0.000009550678 -1070.78386838421 -0.000000078399 -1070.78386840980 -0.000000025589 -1070.78386841034 -0.000000000540 -1070.78386841 8 1.066990066503e+03 -5.121289067156e+03 1.688303430230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.92027 1.94884 1.97646 1.98651 2.01930 2.03239 2.06651 2.08254 2.09866 2.10038 2.10657 2.11426 2.13076 2.14466 2.18227 2.20239 2.21230 2.21849 2.23406 2.25057 2.27599 2.27841 2.28534 2.30056 2.30528 2.32164 2.33105 2.35013 2.36573 2.38504 2.40335 2.43020 2.70986 2.72694 2.73266 2.74208 2.74322 2.75846 2.76552 2.77064 2.78836 2.79213 2.79688 2.81288 2.82437 2.84557 2.85352 2.86428 2.87343 2.88463 2.89807 2.91063 2.93344 2.95007 2.95557 2.97275 2.98258 3.01968 3.06358 3.07527 3.11686 3.14359 3.14748 3.15483 3.17260 3.17905 3.19870 3.20113 3.20662 3.21014 3.22836 3.23153 3.25160 3.25534 3.27358 3.28196 3.29141 3.29512 3.30740 3.32430 3.33228 3.33598 3.34171 3.34589 3.35175 3.35952 3.37018 3.38110 3.38402 3.38714 3.39495 3.40739 3.41148 3.41619 3.42462 3.42840 3.43541 3.44348 3.44591 3.45210 3.45732 3.45892 3.46946 3.48021 3.48327 3.49016 3.49353 3.50114 3.50982 3.51200 3.51738 3.52530 3.53834 3.54128 3.55032 3.55552 3.56276 3.57196 3.57945 3.58207 3.60406 3.60929 3.61823 3.62346 3.62890 3.64120 3.65080 3.67682 3.68891 3.74330 3.80775 3.81910 3.82207 3.82476 3.83752 3.85598 3.92562 3.93810 3.95283 3.97350 3.98724 3.99074 4.00772 4.02280 4.02982 4.03870 4.04624 4.05179 4.06665 4.08012 4.11271 4.11855 4.13822 4.15715 4.16738 4.17049 4.17327 4.18421 4.19386 4.19564 4.20018 4.21372 4.21516 4.22625 4.23835 4.24309 4.25110 4.26441 4.27618 4.29007 4.29516 4.30724 4.32670 4.34141 4.34733 4.35171 4.36287 4.36355 4.37988 4.39007 4.39944 4.40228 4.41319 4.43059 4.47751 4.48277 4.64040 4.64460 4.64877 4.65455 4.65749 4.68365 4.71495 4.73026 4.74904 4.76583 4.78325 4.79202 4.81840 4.83256 4.85160 4.86004 4.86752 4.87118 4.88481 4.88551 4.89616 4.90195 4.91016 4.92866 4.93707 4.95064 4.98330 5.02775 5.03187 5.03527 5.05197 5.05452 5.06036 5.06733 5.07361 5.07477 5.10412 5.15297 5.15671 5.17596 5.18471 5.19168 5.19411 5.20539 5.20572 5.21569 5.21993 5.22490 5.23619 5.24901 5.25902 5.26156 5.27511 5.28034 5.28735 5.29425 5.30382 5.30520 5.31282 5.31823 5.32519 5.33362 5.33519 5.33837 5.34955 5.35427 5.35552 5.36151 5.37130 5.37705 5.38590 5.39465 5.39673 5.40430 5.40986 5.41718 5.42596 5.42784 5.44016 5.44402 5.44495 5.45553 5.46513 5.46689 5.47506 5.47711 5.48222 5.48870 5.50137 5.50694 5.50872 5.51652 5.54033 5.54581 5.55636 5.56290 5.56901 5.57366 5.58293 5.58316 5.58529 5.58863 5.59110 5.59683 5.60034 5.60192 5.60756 5.61199 5.62131 5.62574 5.63015 5.63920 5.65421 5.66258 5.67326 5.68946 5.70628 5.71741 5.72742 5.73828 5.74457 5.75337 5.75805 5.77956 5.78479 5.79377 5.82241 5.82623 5.84521 5.86275 5.88764 5.89055 5.91540 5.93506 5.93684 5.95863 5.96695 5.98881 6.00928 6.05329 6.93956 6.94839 6.95666 6.96205 6.96735 6.97907 6.98987 6.99389 7.00798 7.00979 7.01497 7.02247 7.02951 7.03601 7.04208 7.05316 7.05993 7.06417 7.07774 7.08188 7.09319 7.10421 7.11423 7.12347 7.13199 7.14932 7.16670 7.19814 14.36742 14.37442 14.37514 14.37925 14.38238 14.38339 14.38696 14.38981 14.39318 14.39426 14.39685 14.39912 14.40302 14.40558 14.41214 14.41324 14.41507 14.41814 14.42161 14.42391 14.42982 14.43306 14.43698 14.43928 14.44614 14.44913 14.45345 14.46090 14.46703 14.47164 14.47571 14.48040 14.48573 14.48644 14.49539 14.49831 14.50803 14.53307 14.53840 14.54388 14.57193 14.61117 14.67305 14.67670 14.67753 14.67841 14.68054 14.68901 14.69348 14.69611 14.69750 14.70819 14.71038 14.71256 14.72813 14.78381 15.05524 15.05693 15.06250 15.06891 15.07148 15.07409 15.07609 15.08204 15.08340 15.08763 15.08876 15.08962 15.10746 15.13217 50.02056 50.02493 50.02945 50.03524 50.04277 50.05146 50.05489 50.06188 50.06574 50.08781 50.09629 50.11195 50.12767 50.13852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.755130 0.345237 0.405497 -0.858503 0.473385 -0.819334 0.407792 0.426723 0.424628 -0.816551 0.449346 -0.880178 0.457692 -0.853674 0.557802 0.286258 -0.726029 0.411484 0.285109 -0.858078 0.433156 0.430884 -0.916432 0.451349 0.465537 -0.823688 0.398619 0.431911 -0.796701 0.307027 0.497289 -0.789815 0.314144 0.488984 -0.899706 0.427336 0.438087 -0.816797 0.515446 0.462966 0.305587 0.311338 -0.00000 -1.0404 -0.9457 0.6414 1.5454 -81.9883 -109.8178 -93.1983 -2.2376 11.5591 9.8988 13.0132 -14.8164 1.8032 -2.2376 11.5591 9.8988 -5.1460 36.8671 3.5878 30.8897 -18.2020 -29.3254 -40.7575 -47.4255 60.0571 11.2229 -2436.2085 -1714.7528 -1398.1602 107.0297 155.5477 1.6408 95.2658 65.7906 76.3100 -985.6156 -803.1884 -431.7814 -49.3726 96.3853 -67.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7838684 RMSD=6.796e-09 Dipole=-0.0596965,0.2140574,-0.5659373 Quadrupole=2.0695342,13.0276103,-15.0971446,5.0873304,0.6134826,-3.455116 PG=C01 [X(H28O14)] 0 0.3740808654 3.9166658798 -0.9240169432 0 -0.3443894183 1.0203472345 2.5407078761 0 1.8656257781 -2.8265493593 -0.0812892301 0 -1.9026704746 1.133367524 -0.1082971521 0 -1.0726020506 1.3808260364 0.3559273542 0 0.4785877378 1.980921889 1.0720154862 0 1.1645367229 1.3596154568 0.7628511458 0 -2.2882968343 0.4160687514 0.4343888039 0 0.52439904 2.7462871496 0.4621643482 0 -0.5304179319 0.2669600355 3.128149177 0 0.2747747482 -0.2914793297 3.027776221 0 2.1113944962 -2.3218377127 -0.8824858261 0 1.2808924878 -2.2915987905 -1.4046658517 0 2.4397256504 0.1648511171 0.1058659672 0 2.3486499167 -0.742830366 -0.2901453978 0 3.3878896619 0.3298050095 0.1861166121 0 -2.3168850672 3.5517564988 -1.3795524053 0 -2.3367146496 2.674008242 -0.9439853459 0 -2.4594138616 3.3673342238 -2.3162706636 0 1.7938746367 -1.1384452073 2.6362566474 0 1.5434541295 -2.0169856281 2.282305053 0 2.0634320173 -0.6322068225 1.8475062662 0 -1.3837792463 -3.1122299613 0.293970611 0 -1.0989299773 -2.7647970097 -0.5762918031 0 -1.791253318 -2.3542613926 0.7632278951 0 1.6337506453 1.7207358546 -2.1598527434 0 1.2700016609 2.5417508148 -1.7740143707 0 1.951057252 1.2070152834 -1.3915023466 0 -2.4716499865 -0.9432657723 1.655258041 0 -3.2823276357 -1.0542235907 2.1669632978 0 -1.8031907368 -0.5554777585 2.2741444666 0 1.0423986716 -3.5211171256 1.4241500486 0 1.1503158047 -4.4304525876 1.7273596367 0 0.1199239198 -3.4451925401 1.0711837241 0 -0.8104743384 0.4310066751 -2.5612214314 0 -1.2599271126 0.6617356931 -1.7193987508 0 0.0656490198 0.869921154 -2.4878810378 0 -0.3533566689 -2.191722825 -2.1468181668 0 -0.5356581458 -1.2400244844 -2.3606566639 0 -0.5885793483 3.9004336091 -1.1337809021 0 -0.5383672115 -2.6917901355 -2.9510567321 0 0.6348600819 4.8447685936 -0.8893591225