Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF287 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3847,3.0491,-.6427;-1.9446,3.6078,.4307;-.8358,5.1971,-.479;2.86,-2.2089,-1.1722;3.5279,-2.5114,-1.7959;3.6394,.2506,-.4731;3.2104,.6082,.335;3.1524,-1.3075,-.882;3.2891,.797,-1.1844;-2.7137,2.9872,.5049;-3.4911,3.5411,.6234;-.6213,4.615,.2565;.1223,4.0566,-.0747;-2.6553,1.2365,-1.6428;-2.7475,1.9146,-.9444;-2.9457,.411,-1.2077;-1.4181,-2.9124,-.6016;-.7924,-2.5274,-1.2568;-.9162,-2.9151,.2359;-2.4777,.6163,1.9548;-2.57,1.4908,1.5305;-2.8407,-.0054,1.2955;-3.2549,-1.0439,-.1718;-4.1175,-1.4648,-.2348;-2.5854,-1.7602,-.3348;2.3295,-3.9876,.8004;2.588,-3.3587,.09;1.9505,-4.7376,.331;-.0092,.7557,-1.2797;-.9581,.9642,-1.4576;.0045,.4326,-.3519;.1506,-2.7314,1.688;-.131,-3.1116,2.5257;.9764,-3.2117,1.425;.0785,-.0127,1.3729;.1414,-.9806,1.5133;-.8283,.2475,1.6664;.3538,-1.7642,-2.3435;.2176,-.8375,-2.0579;1.2315,-1.9875,-1.9808;2.3307,1.3952,1.6309;2.7039,1.3601,2.5169;.8907,2.2646,-.9634;1.492,.8794,1.6618;1.8095,2.7316,.1668; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372136/Gau-202939.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372136/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF287/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF287 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7122 0.981 0.9677 0.9911 1.6721 0.9622 0.9626 0.9911 1.7289 1.8316 0.9823 1.6829 0.9629 1.7529 0.9619 1.8034 1.8197 0.9871 0.9778 0.9773 1.7289 1.8126 0.9844 0.9764 1.6617 1.7541 1.8112 0.9765 0.9761 1.7145 1.8448 0.9618 0.9939 0.9833 0.9625 1.6803 0.9877 0.9825 1.7875 1.7851 1.7829 0.9621 0.9908 1.7595 0.98 0.9881 1.6962 0.9792 0.9756 0.962 0.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 7 7 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 42 44 44 101.9897 103.8394 103.4217 105.7153 111.9131 111.6414 115.9495 106.3543 105.2365 114.2366 104.0193 103.9181 106.0094 109.0779 119.7269 115.2323 117.9017 88.0137 105.525 106.8771 104.6941 103.8691 97.1983 96.3687 104.1996 106.3891 103.021 103.9883 102.1474 96.1477 87.9587 117.8227 111.7044 119.9845 112.6404 106.1436 104.4488 100.6544 102.9411 104.648 103.3959 109.74 96.6765 95.9434 140.0459 119.0503 103.239 91.0477 106.4694 118.5595 117.4086 112.8312 100.5742 93.8987 106.0479 116.2015 125.1463 98.0589 104.9481 103.4949 118.0208 102.4334 106.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 4 14 10 14 1 4 2 1 4 4 1 10 2 1 1 4 3 6 1 2 1 4 14 10 14 1 4 2 1 4 4 1 10 2 1 1 4 3 6 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3135 179.7201 178.6209 174.8044 174.2925 177.0856 172.4413 173.992 171.3249 177.7418 174.7362 179.7022 175.1295 176.801 180.4822 179.5971 176.8058 173.0031 177.5111 171.3587 178.6808 185.4653 183.208 179.1765 171.2702 171.0652 177.5629 182.7485 186.445 188.051 180.355 176.4532 174.3323 178.9294 174.1363 175.6552 188.3483 171.3813 182.4025 188.6268 188.1116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 43 43 45 45 13 13 13 45 45 45 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 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 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 42 17.219 -94.2193 -89.8468 158.7149 23.7347 -83.0372 172.7948 129.6725 22.9006 -81.2673 -164.0164 83.6006 -38.8052 -151.1881 78.0827 -34.3003 -64.6431 -169.8598 172.2959 67.0792 56.3857 -48.831 134.0055 -125.1727 -111.5901 -10.7682 10.976 111.7978 95.9326 -21.7212 -153.704 88.6421 -56.1769 -166.8825 68.3142 -42.3914 166.2891 55.5835 142.0573 45.1778 -96.9547 166.1658 22.2703 -74.6092 -130.7896 -32.7947 94.7429 -167.2622 -21.5484 76.4465 -20.0178 102.1372 -132.3261 77.5491 -160.296 -34.7592 61.1993 160.8728 -39.9226 -43.3914 56.2821 -144.5133 2.0744 -94.2254 132.132 111.0192 14.7194 -118.9232 -173.6993 -54.9323 62.9403 77.0057 -164.2274 -46.3547 -77.9735 27.9486 29.4746 135.3967 17.4477 -102.8294 128.7768 -85.0136 154.7092 26.3155 -46.3977 -162.1539 53.9175 58.6462 -57.11 158.9615 66.7157 -167.4181 -29.2208 -40.2133 85.653 -136.1497 102.319 -10.8584 -137.3164 -4.4896 -117.667 115.8751 -146.3523 100.4703 -25.9876 -62.7325 -168.7988 43.3887 -62.6776 147.2562 41.1899 -34.1222 73.5583 -141.2797 -157.5796 -49.8991 95.2628 70.7172 178.3977 -36.4403 -54.1455 -178.5813 61.5515 -62.8843 -157.3501 78.2141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1440.9502896634 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.39D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00087 0.00155 0.00201 0.00255 0.00279 0.00314 0.00318 0.00356 0.00370 0.00382 0.00452 0.00478 0.00486 0.00585 0.00651 0.00724 0.00764 0.00856 0.00921 0.00992 0.01069 0.01163 0.01221 0.01448 0.01552 0.01578 0.01838 0.01964 0.02129 0.02344 0.02481 0.02668 0.02918 0.03088 0.03191 0.03297 0.03395 0.03527 0.03617 0.03689 0.03794 0.03928 0.04013 0.04122 0.04147 0.04272 0.04401 0.04415 0.04547 0.04617 0.04676 0.04861 0.04920 0.05020 0.05153 0.05200 0.05303 0.05342 0.05464 0.05471 0.05637 0.05729 0.05804 0.05814 0.05906 0.06060 0.06081 0.06198 0.06344 0.06412 0.06544 0.06663 0.06679 0.06778 0.06813 0.06971 0.07080 0.07237 0.07324 0.07363 0.07392 0.07449 0.07560 0.07620 0.07725 0.08119 0.08166 0.08418 0.08486 0.08554 0.08854 0.09197 0.10024 0.10227 0.10567 0.11680 0.12394 0.18403 0.40087 0.41942 0.42763 0.44717 0.45525 0.45860 0.46463 0.47318 0.47695 0.48270 0.48610 0.48776 0.49271 0.49424 0.49795 0.50135 0.50261 0.50670 0.51029 0.51246 0.53775 0.54885 0.54976 0.54994 0.55011 0.55048 0.55074 0.55097 0.56085 0.68071 -3.91312278e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.28477 1.85577 1.84398 1.86788 3.27841 1.82376 1.82468 1.86961 3.32907 3.48408 1.85601 3.27092 1.82561 3.38082 1.82330 3.44850 3.44589 1.86870 1.84988 1.85015 3.37937 3.44884 1.86020 1.84989 3.24154 3.38532 3.43460 1.85012 1.85072 3.34391 3.44981 1.82309 1.87408 1.86130 1.82414 3.27765 1.86173 1.85943 3.41621 3.44785 3.40340 1.82360 1.86784 3.37397 1.85475 1.86315 3.27626 1.85595 1.84936 1.82244 1.86342 1.83993 1.85548 1.79498 1.84466 1.97587 2.00281 1.94136 1.71489 1.96252 1.97221 1.81582 1.85237 1.85626 1.98008 2.05204 2.07438 2.05151 1.43335 1.92114 1.85463 1.83659 1.82398 1.72533 1.68617 1.82283 1.87431 1.85250 1.82325 1.82943 1.67460 1.43507 2.12162 1.96891 2.10818 1.95029 1.85673 1.83517 1.79739 1.91212 1.82312 1.83017 1.88759 1.67530 1.63940 2.47481 2.13544 1.93414 1.52426 1.85776 2.03708 1.96149 1.99951 1.73237 1.58754 1.85168 2.03395 2.21240 1.69800 1.83306 1.81608 2.17378 1.81916 1.86796 3.06089 3.01637 3.08342 3.11393 3.06071 3.03418 3.08567 3.04111 3.06765 3.01247 3.08666 3.04764 3.12080 3.07794 3.03876 3.11514 3.13997 3.13679 3.01013 3.12268 2.95334 3.16147 3.20697 3.18898 3.10019 3.02944 3.02125 3.11267 3.17629 3.22117 3.22003 3.15329 3.13217 3.05353 3.09237 3.08048 3.10571 3.28487 2.99643 3.20110 3.34083 3.32236 0.21913 -1.82038 -1.67030 2.57337 0.40262 -1.43637 3.10610 2.30043 0.46144 -1.27928 -2.63889 1.67868 -0.45981 -2.42542 1.58482 -0.38080 -0.82915 -2.82099 -2.91572 1.37563 1.48438 -0.50746 2.32987 -2.20930 -2.01561 -0.27160 0.00475 1.74877 1.55953 -0.60445 -2.76272 1.35649 -0.91837 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-0.00007 -0.00016 -0.00006 -0.00001 -0.00010 -0.00000 -0.00010 -0.00009 -0.00006 -0.00010 -0.00009 -0.00005 0.00012 -0.00051 0.00009 -0.00005 -0.00068 -0.00008 0.00018 0.00010 0.00007 0.00011 0.00004 0.00001 0.00007 -0.00001 -0.00004 -0.00022 -0.00026 -0.00020 -0.00023 0.00009 0.00006 -0.00017 -0.00009 -0.00002 0.00010 0.00018 0.00025 -0.00048 -0.00040 -0.00033 0.00018 0.00015 0.00014 0.00011 0.00008 0.00005 3.28475 1.85576 1.84393 1.86787 3.27848 1.82376 1.82468 1.86959 3.32906 3.48438 1.85600 3.27101 1.82561 3.38085 1.82330 3.44880 3.44601 1.86869 1.84987 1.85013 3.37956 3.44902 1.86020 1.84989 3.24140 3.38531 3.43468 1.85011 1.85072 3.34397 3.44990 1.82309 1.87410 1.86129 1.82414 3.27765 1.86172 1.85942 3.41632 3.44783 3.40344 1.82360 1.86785 3.37408 1.85473 1.86315 3.27635 1.85594 1.84934 1.82244 1.86342 1.84000 1.85543 1.79504 1.84470 1.97616 2.00280 1.94144 1.71475 1.96223 1.97250 1.81582 1.85242 1.85626 1.98000 2.05223 2.07425 2.05158 1.43327 1.92114 1.85475 1.83660 1.82399 1.72528 1.68617 1.82282 1.87441 1.85256 1.82326 1.82937 1.67461 1.43503 2.12171 1.96892 2.10813 1.95027 1.85672 1.83523 1.79755 1.91211 1.82311 1.83018 1.88747 1.67541 1.63950 2.47481 2.13514 1.93384 1.52425 1.85775 2.03736 1.96189 1.99948 1.73243 1.58754 1.85170 2.03387 2.21242 1.69803 1.83310 1.81610 2.17391 1.81911 1.86790 3.06080 3.01633 3.08337 3.11383 3.06078 3.03415 3.08558 3.04111 3.06766 3.01247 3.08669 3.04757 3.12082 3.07785 3.03869 3.11493 3.14000 3.13684 3.01008 3.12270 2.95342 3.16152 3.20695 3.18904 3.10015 3.02947 3.02127 3.11276 3.17634 3.22108 3.22001 3.15326 3.13241 3.05342 3.09238 3.08062 3.10566 3.28493 2.99632 3.20113 3.34086 3.32242 0.21914 -1.82042 -1.67035 2.57328 0.40272 -1.43629 3.10587 2.30050 0.46149 -1.27953 -2.63886 1.67855 -0.45932 -2.42509 1.58491 -0.38087 -0.82930 -2.82127 -2.91613 1.37510 1.48427 -0.50769 2.33019 -2.20894 -2.01534 -0.27129 0.00494 1.74899 1.55909 -0.60483 -2.76299 1.35627 -0.91811 -2.89432 1.41617 -0.56004 3.01142 1.03521 2.42731 0.72014 -1.62390 2.95211 0.40537 -1.30181 -2.32314 -0.59625 1.67198 -2.88431 -0.37955 1.34733 -0.35277 1.75171 -2.26421 1.38257 -2.79614 -0.52888 1.07658 2.81228 -0.63797 -0.76493 0.97077 -2.47949 -0.05794 -1.61853 2.32230 1.87409 0.31350 -2.02886 -3.06239 -0.82692 1.13305 1.26975 -2.77796 -0.81800 -1.34513 0.51071 0.59873 2.45457 0.30874 -1.81560 2.24441 -1.53283 2.62602 0.40284 -0.81210 -2.85769 0.85419 1.03538 -1.01021 2.70167 0.79550 -3.10292 -0.83781 -1.13813 1.24664 -2.77143 1.77162 -0.19517 -2.41691 -0.10928 -2.07608 1.98537 -2.60747 1.70893 -0.51282 -1.09970 -2.95197 0.74905 -1.10322 2.51087 0.65859 -0.61396 1.26820 -2.42502 -2.79442 -0.91225 1.67771 1.32480 -3.07622 -0.48626 -0.82327 3.12378 1.19498 -1.14116 -2.54289 1.40417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.000922 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.956557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7382 0.982 0.9758 0.9884 1.7349 0.9651 0.9656 0.9894 1.7617 1.8437 0.9822 1.7309 0.9661 1.7891 0.9648 1.8249 1.8235 0.9889 0.9789 0.9791 1.7883 1.825 0.9844 0.9789 1.7153 1.7914 1.8175 0.979 0.9794 1.7695 1.8256 0.9647 0.9917 0.985 0.9653 1.7345 0.9852 0.984 1.8078 1.8245 1.801 0.965 0.9884 1.7854 0.9815 0.9859 1.7337 0.9821 0.9786 0.9644 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 7 7 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 42 44 44 105.4204 106.3114 102.8447 105.6913 113.2087 114.7525 111.2319 98.2558 112.4444 112.9995 104.0389 106.1329 106.3559 113.45 117.5733 118.853 117.5429 82.1251 110.0731 106.2622 105.2291 104.5066 98.8543 96.6104 104.4407 107.3903 106.1404 104.4643 104.8187 95.9478 82.2234 121.5597 112.8102 120.79 111.7435 106.3828 105.1473 102.9828 109.5565 104.4568 104.8609 108.1508 95.9873 93.9307 141.7963 122.3519 110.818 87.3337 106.4418 116.7159 112.3852 114.5634 99.2575 90.9591 106.0933 116.5369 126.7609 97.2885 105.0265 104.0537 124.5485 104.23 107.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 4 14 10 14 1 4 2 1 4 4 1 10 2 1 1 4 3 6 1 2 1 4 14 10 14 1 4 2 1 4 4 1 10 2 1 1 4 3 6 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8253 176.6668 178.4151 175.3658 173.8458 176.7959 174.2428 175.7633 172.6018 176.8525 174.6171 178.8085 176.3531 174.1083 178.4843 179.9073 179.725 172.4675 178.9162 169.2141 181.1387 183.7459 182.7152 177.6279 173.5739 173.1052 178.3427 181.9882 184.5597 184.4944 180.6702 179.4601 174.9541 177.1796 176.4986 177.944 188.2092 171.6828 183.4097 191.4155 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 43 43 45 45 13 13 13 45 45 45 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 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 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 12.5554 -104.3003 -95.7013 147.4431 23.0682 -82.2981 177.9663 131.8048 26.4384 -73.2971 -151.1974 96.1811 -26.345 -138.9666 90.8034 -21.8182 -47.5066 -161.6308 -167.0582 78.8176 85.0486 -29.0756 133.4917 -126.5835 -115.4862 -15.5614 0.2721 100.1969 89.3542 -34.6326 -158.2921 77.721 -52.6187 -165.8426 81.137 -32.0869 172.5433 59.3193 139.0692 41.2552 -93.036 169.1499 23.2303 -74.5837 -133.1158 -34.1728 95.8037 -165.2533 -21.7503 77.1927 -20.2194 100.3619 -129.7388 79.2114 -160.2073 -30.308 61.6849 161.1273 -36.5479 -43.8267 55.6157 -142.0595 -3.312 -92.7291 133.0581 107.3817 17.9646 -116.2482 -175.4946 -47.3737 64.9012 72.7256 -159.1535 -46.8786 -77.0736 29.2559 34.2964 140.6259 17.6936 -104.0169 128.5987 -87.8242 150.4653 23.0809 -46.5239 -163.7284 48.945 59.3286 -57.8759 154.7974 45.5716 -177.7547 -48.0081 -65.2071 71.4665 -158.7869 101.4963 -11.1885 -138.483 -6.2679 -118.9527 113.7528 -149.4006 97.9147 -29.3799 -62.9955 -169.1209 42.9288 -63.1967 143.8566 37.7311 -35.1677 72.6678 -138.9425 -160.1142 -52.2787 96.1111 75.9329 -176.2316 -27.8418 -47.1805 178.9711 68.4589 -65.3896 -145.7013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0480291468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7293,2.8251,-.5429;-4.1951,.3758,.3463;-4.8377,2.4607,-.2285;3.6098,1.1295,-1.1069;4.2886,1.525,-1.6684;1.6972,3.0243,-.7295;1.2235,2.9285,.1256;2.9445,1.8442,-.9477;1.0235,2.8288,-1.3937;-4.1171,-.6093,.3243;-5.0099,-.9553,.4436;-4.1881,2.11,.3931;-3.3096,2.393,.0381;-2.4669,-1.5217,-1.7427;-3.1121,-1.2273,-1.0679;-1.9664,-2.2411,-1.3061;1.6935,-2.7953,-.5523;1.7626,-2.062,-1.2054;1.952,-2.3885,.2998;-2.0123,-1.7966,1.7366;-2.7796,-1.3723,1.301;-1.6683,-2.4248,1.0686;-.9389,-3.3736,-.3099;-1.0466,-4.3309,-.362;.0321,-3.1958,-.405;4.5138,.1164,1.2773;4.2447,.4992,.4106;5.2942,-.4184,1.0854;-.5366,.4214,-1.3206;-1.2329,-.247,-1.5182;-.2846,.2447,-.386;2.3683,-1.4659,1.8094;2.4663,-1.8967,2.6673;3.1823,-.9215,1.6751;.0524,-.0203,1.3632;.872,-.5274,1.5485;-.697,-.6234,1.5795;1.819,-.6675,-2.3285;.973,-.2515,-2.0532;2.5057,-.0742,-1.9621;.1668,2.6706,1.546;.3347,3.0301,2.425;-1.3601,2.0023,-.9316;.1207,1.69,1.639;-1.1739,2.9596,.248; 0.3376030 0.2279442 0.1797561 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= 519 519 519 519 519 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.08D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 45 MxSgA2= 45. 1 5.81492497e-01 -2.44272144e-01 1.48458131e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000775842 0.002842501 -0.001454495 0.000149696 0.000329037 0.000136751 -0.000835000 0.002701100 -0.001970704 -0.001933041 -0.000795091 0.000701407 0.002042085 -0.000931102 -0.001858813 0.001987460 -0.001138635 0.000021556 -0.000859788 0.001295002 0.002025406 0.000308455 0.000058092 -0.000056525 -0.000765809 0.002225864 -0.002541245 0.000088801 -0.002551500 0.000163715 -0.002638766 0.001518602 0.000618956 0.000073366 0.000994897 0.002406581 0.001906083 -0.000948729 -0.000703641 -0.000645897 0.000830724 -0.002914619 -0.000303558 0.001876218 0.001899524 -0.000802203 -0.002540825 0.001204670 -0.001712428 -0.001888184 -0.001079722 0.001090916 0.000221172 -0.001103738 0.001703118 0.000023993 0.002624632 -0.000484822 -0.000155950 0.003044605 -0.000595546 0.002733282 -0.001471883 -0.001083908 -0.001928863 -0.002436642 0.000473962 0.002840529 0.001007047 -0.002754176 -0.001189293 -0.000021648 0.000059994 -0.000472760 -0.000553091 0.001511327 -0.000350456 0.002567953 0.000663271 0.001890617 -0.001986537 -0.000668730 -0.003226504 -0.000989183 0.001076632 0.000648553 -0.001827054 0.000371245 -0.000144933 -0.000156827 0.000502990 -0.000323343 0.001868018 -0.000724737 0.001133464 -0.001487025 -0.000856979 -0.000930509 0.002690696 0.000054768 -0.000296438 0.000440936 0.000758724 0.001118188 -0.000547506 -0.000328862 -0.001597229 0.000264959 0.000340626 -0.000433644 0.000022151 -0.001825222 -0.002057035 -0.002735836 -0.000519642 0.002998537 0.000896541 0.003206457 -0.000772335 0.000986194 0.001267502 0.002496949 -0.002554330 0.001131675 0.000196223 0.002363194 -0.001293153 -0.002991761 -0.000945136 -0.002338979 -0.001044773 -0.000007363 0.002426251 -0.002263652 0.003448071 0.003448071 0.001581836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22709284439 -1147.22709353101 -0.000000686616 -1147.22709353298 -0.000000001976 -1147.22709353842 -0.000000005436 -1147.22709353856 -0.000000000144 -1147.22709354 5 1.143321446365e+03 -5.574860666010e+03 1.853246966281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52464.400S Thu Jul 18 19:47:07 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.743012 0.455346 0.314462 -0.786099 0.332708 -0.689026 0.408876 0.451171 0.294029 -0.803004 0.342720 -0.760999 0.442884 -0.782740 0.392149 0.392378 -0.778521 0.404750 0.389139 -0.749704 0.394536 0.371988 -0.790535 0.345627 0.422241 -0.722525 0.421919 0.307388 -0.837542 0.455736 0.392709 -0.811077 0.340930 0.456558 -0.871812 0.447021 0.442946 -0.803550 0.388242 0.398149 -0.780380 0.355404 0.385445 0.410392 0.352684 -0.00000 -19.12978 -19.12894 -19.12814 -19.12735 -19.12556 -19.12514 -19.12482 -19.12228 -19.11696 -19.11557 -19.11504 -19.11226 -19.11172 -19.11105 -19.11005 -1.02919 -1.02420 -1.02253 -1.02000 -1.01736 -1.01231 -1.01030 -1.00781 -1.00553 -1.00384 -0.99929 -0.99661 -0.99141 -0.98948 -0.98558 -0.54541 -0.54174 -0.53828 -0.53765 -0.53615 -0.53216 -0.53213 -0.52972 -0.52881 -0.52798 -0.52453 -0.52303 -0.52048 -0.51926 -0.51568 -0.44720 -0.44262 -0.43154 -0.42738 -0.41931 -0.41391 -0.40613 -0.39565 -0.39467 -0.39087 -0.38799 -0.38377 -0.37772 -0.37211 -0.36201 -0.33208 -0.32979 -0.32896 -0.32829 -0.32552 -0.32522 -0.32267 -0.32225 -0.32058 -0.31919 -0.31683 -0.31445 -0.31344 -0.31166 -0.31028 -0.00154 0.02215 0.03129 0.04446 0.04854 0.06320 0.07269 0.07588 0.07816 0.08923 0.09283 0.10218 0.10926 0.11482 0.11531 0.11773 0.12457 0.12996 0.13555 0.13938 0.14101 0.14487 0.14999 0.15865 0.16103 0.16419 0.16950 0.17494 0.17607 0.18162 0.18453 0.18712 0.19062 0.19212 0.20264 0.20323 0.20968 0.21277 0.21513 0.22068 0.22204 0.22751 0.22838 0.23111 0.23598 0.24037 0.24384 0.24960 0.25268 0.25765 0.26192 0.26389 0.26676 0.27132 0.27514 0.27809 0.28012 0.28112 0.28467 0.28941 0.29012 0.29565 0.29625 0.30003 0.30131 0.30477 0.30643 0.31077 0.31729 0.32544 0.33156 0.33857 0.34009 0.35426 0.36834 0.37557 0.37994 0.40145 0.40772 0.41936 0.43464 0.44506 0.45108 0.46787 0.46981 0.49202 0.49624 0.51026 0.51635 0.51876 0.52534 0.52920 0.53815 0.54384 0.55056 0.55368 0.55872 0.57223 0.57772 0.58558 0.59036 0.59262 0.59320 0.60341 0.60915 0.61396 0.62650 0.62732 0.63355 0.64518 0.65044 0.65340 0.65927 0.66904 0.67807 0.69102 0.69861 0.71030 0.73685 0.75131 0.93583 0.94885 0.95417 0.96007 0.96786 0.97353 0.98327 0.99157 1.00165 1.00618 1.00947 1.01545 1.01657 1.02932 1.03012 1.04024 1.04419 1.05320 1.05981 1.06208 1.07028 1.07305 1.07971 1.08306 1.08576 1.08825 1.09403 1.09926 1.10296 1.10677 1.11164 1.11387 1.12110 1.13010 1.13205 1.13436 1.13845 1.14032 1.15219 1.15441 1.16743 1.16972 1.19034 1.19427 1.22474 1.24139 1.24592 1.25219 1.25861 1.27049 1.27749 1.28281 1.29156 1.30119 1.30978 1.31392 1.32311 1.32504 1.32615 1.33280 1.33737 1.34466 1.35795 1.36379 1.37265 1.37791 1.38818 1.39689 1.40444 1.41102 1.41444 1.41611 1.43071 1.44010 1.44748 1.45774 1.46648 1.48197 1.48530 1.49670 1.50345 1.50832 1.52124 1.53381 1.53622 1.55267 1.56650 1.57450 1.58089 1.58960 1.59534 1.59903 1.60695 1.61311 1.61673 1.63499 1.63777 1.65056 1.65884 1.67183 1.67649 1.68162 1.69438 1.70874 1.71850 1.72352 1.72923 1.75018 1.75795 1.76292 1.77160 1.77751 1.78713 1.80872 1.81169 1.83374 1.83734 1.84894 1.87173 1.88979 2.02087 2.03000 2.03532 2.05159 2.05657 2.05909 2.06477 2.08088 2.17105 2.19887 2.21371 2.24319 2.25960 2.30472 2.31839 2.32129 2.33188 2.34282 2.35428 2.36234 2.37670 2.38177 2.38725 2.38978 2.42061 2.42996 2.43895 2.45401 2.47633 2.52990 2.54517 2.56128 2.57478 2.58140 2.59014 2.59727 2.61021 2.62822 2.67638 2.69806 2.70664 2.71441 2.72675 2.72758 2.73178 2.74667 2.76137 2.76363 2.77886 2.78490 2.79221 2.80376 2.81687 2.82054 2.83996 2.85565 2.87493 2.88835 2.90546 2.93665 3.07073 3.07760 3.08373 3.08477 3.08653 3.08938 3.09808 3.10291 3.10540 3.10946 3.11288 3.11776 3.12225 3.12401 3.12702 3.12972 3.13225 3.14098 3.14957 3.15561 3.15774 3.15860 3.16251 3.17583 3.17729 3.18070 3.18641 3.19013 3.20007 3.21233 3.30385 3.30823 3.30991 3.31234 3.31751 3.31824 3.32307 3.32614 3.33271 3.33869 3.34852 3.35461 3.37939 3.38618 3.40823 3.67871 3.69002 3.70037 3.70417 3.71813 3.71934 3.72821 3.73789 3.73866 3.74292 3.74932 3.76188 3.76928 3.78558 3.81433 3.90679 3.90819 3.91377 3.91839 3.92144 3.92537 3.92795 3.93722 3.94264 3.94809 3.95809 3.96420 3.96834 3.99620 4.00835 4.99139 4.99888 5.00884 5.01551 5.01897 5.02482 5.03111 5.03771 5.04543 5.05337 5.05596 5.07558 5.07773 5.13190 5.23144 5.38759 5.40120 5.40583 5.41653 5.42187 5.43000 5.43575 5.45699 5.45915 5.46651 5.47126 5.51831 5.51879 5.54757 5.55771 5.65626 5.66079 5.66518 5.66889 5.67280 5.67371 5.67721 5.68233 5.68754 5.72501 5.74172 5.76049 5.78466 5.80020 5.80566 49.87671 49.87890 49.89840 49.90186 49.91055 49.91843 49.91971 49.92144 49.92902 49.94060 49.94945 49.95504 49.95821 49.96865 49.99793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749534 0.443105 0.319061 -0.763747 0.333761 -0.683492 0.394940 0.437294 0.302602 -0.791405 0.343794 -0.763890 0.437650 -0.785366 0.393844 0.388559 -0.781847 0.402649 0.393558 -0.772205 0.399664 0.381550 -0.778707 0.350167 0.411679 -0.739197 0.419111 0.317684 -0.836722 0.459180 0.393951 -0.792527 0.340850 0.442729 -0.873080 0.453574 0.444152 -0.806192 0.391053 0.393390 -0.761125 0.362462 0.369675 0.390893 0.366454 -0.00000 9.05865082e-01 -1.12101638e-01 1.89651070e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3025 -0.2849 4.8204 5.3497 -63.4512 -105.2396 -113.9442 4.1899 6.7600 -8.2537 30.7605 -11.0279 -19.7325 4.1899 6.7600 -8.2537 1.9010 -81.5251 65.5196 -22.5907 -6.3456 -25.7618 49.0215 39.8161 33.9689 -27.6922 -2293.8414 -2389.1097 -1183.1418 -68.8238 -49.5052 131.0133 78.9119 76.3790 -42.5644 -1087.9774 -944.2185 -559.9404 -261.4765 88.7502 -43.1516 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2270935 7.577E-9 7.712E-6 3.8735397,11.0812853,-14.954825,-15.5674525,-3.265381,-6.4516314 C01 [X(H30O15)] 0.4463497 -0.8744377 1.8617309 0.000010590 -0.000023302 0.000018297 -0.000005832 -0.000002366 0.000002492 -0.000005400 -0.000000848 0.000002211 0.000019824 0.000005946 -0.000013923 -0.000005776 0.000005450 -0.000007533 -0.000008481 -0.000012350 -0.000004628 -0.000000998 0.000017305 -0.000005062 -0.000000654 -0.000002749 0.000002948 -0.000004160 0.000010345 0.000000434 0.000002615 0.000005524 0.000013861 -0.000004866 -0.000007113 0.000004243 -0.000006026 -0.000004077 0.000007925 -0.000000702 0.000001128 0.000005171 0.000003049 -0.000004918 0.000011841 -0.000007454 -0.000004822 -0.000004294 -0.000002890 0.000005149 0.000001211 0.000005330 -0.000000920 0.000002668 0.000002033 0.000000008 -0.000002447 -0.000004132 -0.000004312 -0.000004133 0.000000097 -0.000000619 0.000001502 0.000001860 -0.000010403 0.000008464 0.000002813 -0.000002740 0.000005174 -0.000000771 -0.000006700 0.000000553 0.000001714 -0.000005278 0.000006131 0.000001756 -0.000004618 0.000001199 0.000004534 0.000004920 -0.000010490 0.000004327 0.000005867 0.000001386 0.000002071 0.000002514 -0.000006025 0.000005932 0.000000166 0.000015508 -0.000005527 0.000001814 -0.000003621 -0.000002592 0.000003632 -0.000013683 0.000017430 0.000018876 -0.000000097 0.000001617 -0.000008067 -0.000005524 0.000006010 -0.000010067 -0.000000781 -0.000013441 -0.000010081 0.000003922 0.000009105 -0.000001611 0.000000344 0.000000911 0.000003278 0.000002673 0.000001078 0.000003791 0.000005463 -0.000002963 0.000000531 -0.000007744 -0.000007610 0.000002463 -0.000009459 0.000011641 0.000002767 -0.000021304 -0.000008030 -0.000003208 0.000006711 -0.000007548 0.000006599 -0.000005120 0.000005627 0.000001636 0.000008843 -0.000016115 0.000021462 -0.000015307 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3923,3.0251,-.492;-1.9865,3.7159,.496;-.6085,5.4134,-.0608;2.8875,-2.3498,-1.2497;3.5773,-2.6835,-1.8372;3.4324,.2766,-.8069;3.1124,.5945,.0655;3.1241,-1.4066,-1.0679;2.8844,.7519,-1.4449;-2.768,3.1111,.4741;-3.5437,3.6638,.6277;-.5315,4.6598,.5372;.1784,4.0915,.1488;-2.674,1.2926,-1.6501;-2.766,1.9734,-.9527;-2.9913,.467,-1.2303;-1.4316,-2.9176,-.6119;-.7956,-2.5539,-1.2694;-.9302,-2.9356,.2287;-2.5747,.6593,1.8106;-2.6504,1.5461,1.4026;-2.9268,.047,1.1322;-3.3522,-1.0422,-.2697;-4.2129,-1.4757,-.3148;-2.6736,-1.7533,-.4015;2.5907,-3.7314,1.1023;2.7434,-3.2709,.2451;2.5668,-4.6711,.8831;.0182,.7329,-1.3064;-.9268,.9541,-1.4758;.0301,.3979,-.3813;.1041,-2.8221,1.7188;-.1826,-3.1655,2.5739;1.0023,-3.1997,1.5526;.0335,-.0807,1.355;.0628,-1.0493,1.5112;-.8765,.2083,1.601;.3755,-1.803,-2.398;.266,-.876,-2.0927;1.2563,-2.0623,-2.0593;2.3503,1.2942,1.5251;2.7631,1.3252,2.3962;.8978,2.2767,-.8917;1.5073,.7921,1.6228;1.8274,2.6114,.2772; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF287 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3923,3.0251,-.492;-1.9865,3.7159,.496;-.6085,5.4134,-.0608;2.8875,-2.3498,-1.2497;3.5773,-2.6835,-1.8372;3.4324,.2766,-.8069;3.1124,.5945,.0655;3.1241,-1.4066,-1.0679;2.8844,.7519,-1.4449;-2.768,3.1111,.4741;-3.5437,3.6638,.6278;-.5315,4.6598,.5372;.1784,4.0915,.1488;-2.674,1.2926,-1.6501;-2.766,1.9734,-.9527;-2.9913,.467,-1.2303;-1.4316,-2.9176,-.6119;-.7956,-2.5539,-1.2694;-.9302,-2.9356,.2287;-2.5747,.6593,1.8106;-2.6504,1.5461,1.4026;-2.9268,.047,1.1322;-3.3522,-1.0422,-.2697;-4.2129,-1.4757,-.3148;-2.6736,-1.7533,-.4015;2.5907,-3.7314,1.1023;2.7434,-3.2709,.2451;2.5668,-4.6711,.8831;.0182,.7329,-1.3064;-.9268,.9541,-1.4758;.0301,.3979,-.3813;.1041,-2.8221,1.7188;-.1826,-3.1655,2.5739;1.0023,-3.1997,1.5526;.0335,-.0807,1.355;.0628,-1.0493,1.5112;-.8765,.2083,1.601;.3755,-1.803,-2.398;.266,-.876,-2.0927;1.2563,-2.0623,-2.0593;2.3503,1.2942,1.5251;2.7631,1.3252,2.3962;.8978,2.2767,-.8917;1.5073,.7921,1.6228;1.8274,2.6114,.2772; Optimization 15-agua/ CONF287 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF287/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7382 0.982 0.9758 0.9884 1.7349 0.9651 0.9656 0.9894 1.7617 1.8437 0.9822 1.7309 0.9661 1.7891 0.9648 1.8249 1.8235 0.9889 0.9789 0.9791 1.7883 1.825 0.9844 0.9789 1.7153 1.7914 1.8175 0.979 0.9794 1.7695 1.8256 0.9647 0.9917 0.985 0.9653 1.7345 0.9852 0.984 1.8078 1.8245 1.801 0.965 0.9884 1.7854 0.9815 0.9859 1.7337 0.9821 0.9786 0.9644 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 7 7 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 42 44 44 105.4204 106.3114 102.8447 105.6913 113.2087 114.7525 111.2319 98.2558 112.4444 112.9995 104.0389 106.1329 106.3559 113.45 117.5733 118.853 117.5429 82.1251 110.0731 106.2622 105.2291 104.5066 98.8543 96.6104 104.4407 107.3903 106.1404 104.4643 104.8187 95.9478 82.2234 121.5597 112.8102 120.79 111.7435 106.3828 105.1473 102.9828 109.5565 104.4568 104.8609 108.1508 95.9873 93.9307 141.7963 122.3519 110.818 87.3337 106.4418 116.7159 112.3852 114.5634 99.2575 90.9591 106.0933 116.5369 126.7609 97.2885 105.0265 104.0537 124.5485 104.23 107.0264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 4 14 10 14 1 4 2 1 4 4 1 10 2 1 1 4 3 6 1 2 1 4 14 10 14 1 4 2 1 4 4 1 10 2 1 1 4 3 6 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8253 176.6668 178.4151 175.3658 173.8458 176.7959 174.2428 175.7633 172.6018 176.8525 174.6171 178.8085 176.3531 174.1083 178.4843 179.9073 179.725 172.4675 178.9162 169.2141 181.1387 183.7459 182.7152 177.6279 173.5739 173.1052 178.3427 181.9882 184.5597 184.4944 180.6702 179.4601 174.9541 177.1796 176.4986 177.944 188.2092 171.6828 183.4097 191.4155 190.3574 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 43 43 45 45 13 13 13 45 45 45 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 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 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 42 12.5554 -104.3003 -95.7013 147.4431 23.0682 -82.2981 177.9663 131.8048 26.4384 -73.2971 -151.1974 96.1811 -26.345 -138.9666 90.8034 -21.8182 -47.5066 -161.6308 -167.0582 78.8176 85.0486 -29.0756 133.4917 -126.5835 -115.4862 -15.5614 0.2721 100.1969 89.3542 -34.6326 -158.2921 77.721 -52.6187 -165.8426 81.137 -32.0869 172.5433 59.3193 139.0692 41.2552 -93.036 169.1499 23.2303 -74.5837 -133.1158 -34.1728 95.8037 -165.2533 -21.7503 77.1927 -20.2194 100.3619 -129.7388 79.2114 -160.2073 -30.308 61.6849 161.1273 -36.5479 -43.8267 55.6157 -142.0595 -3.312 -92.7291 133.0581 107.3817 17.9646 -116.2482 -175.4946 -47.3737 64.9012 72.7256 -159.1535 -46.8786 -77.0736 29.2559 34.2964 140.6259 17.6936 -104.0169 128.5987 -87.8242 150.4653 23.0809 -46.5239 -163.7284 48.945 59.3286 -57.8759 154.7974 45.5716 -177.7547 -48.0081 -65.2071 71.4665 -158.7869 101.4963 -11.1885 -138.483 -6.2679 -118.9527 113.7528 -149.4006 97.9147 -29.3799 -62.9955 -169.1209 42.9288 -63.1967 143.8566 37.7311 -35.1677 72.6678 -138.9425 -160.1142 -52.2787 96.1111 75.9329 -176.2316 -27.8418 -47.1805 178.9711 68.4589 -65.3896 -145.7013 80.4502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00026 0.00058 0.00072 0.00083 0.00095 0.00098 0.00108 0.00147 0.00148 0.00184 0.00205 0.00212 0.00224 0.00239 0.00274 0.00292 0.00315 0.00340 0.00351 0.00377 0.00388 0.00434 0.00445 0.00473 0.00490 0.00535 0.00548 0.00564 0.00598 0.00618 0.00656 0.00673 0.00677 0.00697 0.00735 0.00772 0.00800 0.00811 0.00852 0.00869 0.00872 0.00893 0.00916 0.00950 0.00980 0.01007 0.01029 0.01047 0.01087 0.01114 0.01153 0.01181 0.01189 0.01227 0.01252 0.01276 0.01300 0.01324 0.01344 0.01355 0.01426 0.01437 0.01474 0.01482 0.01522 0.01576 0.01583 0.01611 0.01654 0.01679 0.01701 0.01778 0.01831 0.01834 0.01873 0.01906 0.01965 0.02002 0.02064 0.02106 0.03230 0.03368 0.03751 0.04083 0.04135 0.04328 0.04410 0.04431 0.04621 0.04712 0.04870 0.05201 0.05503 0.05559 0.06192 0.06530 0.08365 0.14473 0.34174 0.36823 0.37485 0.39888 0.40427 0.40825 0.41410 0.42306 0.42625 0.43090 0.43670 0.44052 0.44385 0.44718 0.44859 0.45163 0.45762 0.46123 0.46318 0.46724 0.46999 0.47718 0.52358 0.52558 0.52570 0.52648 0.52711 0.52782 0.52835 0.52958 Angle between quadratic step and forces= 74.71 degrees. 1 2 3 0.00187256 0.00000360 0.00000000 0.00000254 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.28477 1.85577 1.84398 1.86788 3.27841 1.82376 1.82468 1.86961 3.32907 3.48408 1.85601 3.27092 1.82561 3.38082 1.82330 3.44850 3.44589 1.86870 1.84988 1.85015 3.37937 3.44884 1.86020 1.84989 3.24154 3.38532 3.43460 1.85012 1.85072 3.34391 3.44981 1.82309 1.87408 1.86130 1.82414 3.27765 1.86173 1.85943 3.41621 3.44785 3.40340 1.82360 1.86784 3.37397 1.85475 1.86315 3.27626 1.85595 1.84936 1.82244 1.86342 1.83993 1.85548 1.79498 1.84466 1.97587 2.00281 1.94136 1.71489 1.96252 1.97221 1.81582 1.85237 1.85626 1.98008 2.05204 2.07438 2.05151 1.43335 1.92114 1.85463 1.83659 1.82398 1.72533 1.68617 1.82283 1.87431 1.85250 1.82325 1.82943 1.67460 1.43507 2.12162 1.96891 2.10818 1.95029 1.85673 1.83517 1.79739 1.91212 1.82312 1.83017 1.88759 1.67530 1.63940 2.47481 2.13544 1.93414 1.52426 1.85776 2.03708 1.96149 1.99951 1.73237 1.58754 1.85168 2.03395 2.21240 1.69800 1.83306 1.81608 2.17378 1.81916 1.86796 3.06089 3.01637 3.08342 3.11393 3.06071 3.03418 3.08567 3.04111 3.06765 3.01247 3.08666 3.04764 3.12080 3.07794 3.03876 3.11514 3.13997 3.13679 3.01013 3.12268 2.95334 3.16147 3.20697 3.18898 3.10019 3.02944 3.02125 3.11267 3.17629 3.22117 3.22003 3.15329 3.13217 3.05353 3.09237 3.08048 3.10571 3.28487 2.99643 3.20110 3.34083 3.32236 0.21913 -1.82038 -1.67030 2.57337 0.40262 -1.43637 3.10610 2.30043 0.46144 -1.27928 -2.63889 1.67868 -0.45981 -2.42542 1.58482 -0.38080 -0.82915 -2.82099 -2.91572 1.37563 1.48438 -0.50746 2.32987 -2.20930 -2.01561 -0.27160 0.00475 1.74877 1.55953 -0.60445 -2.76272 1.35649 -0.91837 -2.89450 1.41611 -0.56002 3.01145 1.03532 2.42722 0.72004 -1.62378 2.95222 0.40545 -1.30173 -2.32331 -0.59643 1.67209 -2.88421 -0.37961 1.34727 -0.35290 1.75165 -2.26437 1.38250 -2.79614 -0.52897 1.07660 2.81220 -0.63788 -0.76492 0.97068 -2.47941 -0.05781 -1.61843 2.32230 1.87416 0.31354 -2.02891 -3.06296 -0.82683 1.13274 1.26930 -2.77775 -0.81819 -1.34519 0.51061 0.59859 2.45438 0.30881 -1.81544 2.24447 -1.53282 2.62611 0.40284 -0.81200 -2.85760 0.85425 1.03548 -1.01013 2.70172 0.79537 -3.10240 -0.83790 -1.13808 1.24733 -2.77135 1.77144 -0.19528 -2.41698 -0.10940 -2.07612 1.98536 -2.60753 1.70893 -0.51278 -1.09948 -2.95172 0.74925 -1.10299 2.51077 0.65853 -0.61379 1.26829 -2.42500 -2.79452 -0.91244 1.67745 1.32528 -3.07582 -0.48593 -0.82345 3.12363 1.19483 -1.14126 -2.54297 1.40412 -0.00000 -0.00000 -0.00003 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0.10000e-05 F 525 A 510 A 510 780 525 75 75 1431.0970803127 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473517159 PCM SMD-Coulomb. 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0.3376030 0.2279442 0.1797561 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.08D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 519 519 519 519 519 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22709353864 -1147.22709354 1 1.143321485260e+03 -5.574860652400e+03 1.853246913776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13775 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.72D+01 1.35D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.25D+00 1.42D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.37D-02 1.40D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.91D-05 6.16D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.33D-07 1.90D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.63D-10 6.97D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.25D-13 2.47D-08. 2 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 5.51D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 760 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.380 -0.106 169.644 -0.466 -0.615 162.309 162.088 -0.321 156.353 0.162 -0.598 151.160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17188.700S Thu Jul 18 20:05:38 2024 -19.12978 -19.12894 -19.12814 -19.12735 -19.12556 -19.12514 -19.12482 -19.12228 -19.11696 -19.11557 -19.11504 -19.11226 -19.11171 -19.11105 -19.11005 -1.02919 -1.02420 -1.02253 -1.02000 -1.01736 -1.01231 -1.01030 -1.00781 -1.00553 -1.00384 -0.99929 -0.99661 -0.99141 -0.98948 -0.98558 -0.54541 -0.54174 -0.53828 -0.53765 -0.53615 -0.53216 -0.53213 -0.52972 -0.52881 -0.52798 -0.52453 -0.52303 -0.52048 -0.51926 -0.51568 -0.44720 -0.44262 -0.43154 -0.42738 -0.41931 -0.41391 -0.40613 -0.39565 -0.39467 -0.39087 -0.38799 -0.38377 -0.37772 -0.37211 -0.36201 -0.33208 -0.32979 -0.32896 -0.32829 -0.32552 -0.32522 -0.32267 -0.32225 -0.32058 -0.31919 -0.31683 -0.31445 -0.31344 -0.31166 -0.31028 -0.00154 0.02215 0.03129 0.04446 0.04854 0.06320 0.07269 0.07588 0.07816 0.08923 0.09283 0.10218 0.10926 0.11482 0.11531 0.11773 0.12457 0.12996 0.13555 0.13938 0.14101 0.14487 0.14999 0.15865 0.16103 0.16419 0.16950 0.17494 0.17607 0.18162 0.18453 0.18712 0.19062 0.19212 0.20264 0.20323 0.20968 0.21277 0.21513 0.22068 0.22204 0.22751 0.22838 0.23111 0.23598 0.24037 0.24384 0.24960 0.25268 0.25765 0.26192 0.26389 0.26676 0.27132 0.27514 0.27809 0.28012 0.28112 0.28467 0.28941 0.29012 0.29565 0.29625 0.30003 0.30131 0.30477 0.30643 0.31077 0.31728 0.32544 0.33156 0.33857 0.34009 0.35426 0.36834 0.37557 0.37994 0.40145 0.40772 0.41936 0.43464 0.44506 0.45108 0.46787 0.46981 0.49202 0.49624 0.51026 0.51635 0.51876 0.52534 0.52920 0.53815 0.54384 0.55056 0.55368 0.55872 0.57223 0.57772 0.58558 0.59036 0.59262 0.59320 0.60341 0.60915 0.61396 0.62650 0.62732 0.63355 0.64518 0.65044 0.65340 0.65927 0.66904 0.67807 0.69102 0.69861 0.71030 0.73685 0.75131 0.93583 0.94885 0.95417 0.96007 0.96786 0.97353 0.98327 0.99157 1.00165 1.00618 1.00947 1.01545 1.01657 1.02932 1.03012 1.04024 1.04419 1.05320 1.05981 1.06208 1.07028 1.07305 1.07971 1.08306 1.08576 1.08825 1.09403 1.09925 1.10296 1.10677 1.11164 1.11387 1.12110 1.13010 1.13205 1.13436 1.13845 1.14032 1.15219 1.15441 1.16743 1.16972 1.19034 1.19427 1.22474 1.24139 1.24592 1.25219 1.25861 1.27049 1.27749 1.28281 1.29156 1.30119 1.30978 1.31392 1.32311 1.32504 1.32615 1.33280 1.33737 1.34466 1.35795 1.36379 1.37265 1.37791 1.38818 1.39689 1.40444 1.41102 1.41444 1.41611 1.43071 1.44010 1.44748 1.45774 1.46648 1.48197 1.48530 1.49670 1.50345 1.50832 1.52124 1.53381 1.53622 1.55267 1.56650 1.57450 1.58089 1.58960 1.59534 1.59903 1.60695 1.61311 1.61673 1.63499 1.63777 1.65056 1.65884 1.67183 1.67649 1.68162 1.69438 1.70874 1.71850 1.72352 1.72923 1.75018 1.75795 1.76292 1.77160 1.77751 1.78713 1.80872 1.81169 1.83374 1.83734 1.84894 1.87173 1.88979 2.02087 2.03000 2.03532 2.05159 2.05657 2.05909 2.06477 2.08088 2.17105 2.19887 2.21371 2.24319 2.25960 2.30472 2.31839 2.32129 2.33188 2.34282 2.35428 2.36234 2.37670 2.38177 2.38725 2.38978 2.42061 2.42996 2.43895 2.45401 2.47633 2.52990 2.54517 2.56128 2.57478 2.58140 2.59014 2.59727 2.61021 2.62822 2.67638 2.69806 2.70664 2.71441 2.72675 2.72758 2.73178 2.74667 2.76137 2.76363 2.77886 2.78490 2.79221 2.80376 2.81687 2.82054 2.83996 2.85565 2.87493 2.88835 2.90546 2.93665 3.07073 3.07760 3.08373 3.08477 3.08653 3.08938 3.09808 3.10291 3.10540 3.10946 3.11288 3.11776 3.12225 3.12401 3.12702 3.12972 3.13225 3.14098 3.14957 3.15561 3.15774 3.15860 3.16251 3.17583 3.17729 3.18070 3.18641 3.19013 3.20007 3.21233 3.30385 3.30823 3.30991 3.31234 3.31751 3.31824 3.32307 3.32614 3.33271 3.33869 3.34852 3.35461 3.37939 3.38618 3.40823 3.67871 3.69002 3.70037 3.70417 3.71813 3.71934 3.72821 3.73789 3.73866 3.74292 3.74932 3.76188 3.76928 3.78558 3.81432 3.90679 3.90819 3.91377 3.91839 3.92144 3.92537 3.92795 3.93722 3.94264 3.94809 3.95809 3.96420 3.96835 3.99620 4.00835 4.99139 4.99888 5.00884 5.01551 5.01897 5.02481 5.03111 5.03771 5.04543 5.05337 5.05596 5.07558 5.07773 5.13191 5.23144 5.38759 5.40120 5.40583 5.41653 5.42187 5.43000 5.43575 5.45699 5.45915 5.46651 5.47126 5.51831 5.51879 5.54757 5.55771 5.65626 5.66079 5.66518 5.66889 5.67280 5.67371 5.67721 5.68233 5.68754 5.72501 5.74172 5.76049 5.78466 5.80020 5.80566 49.87671 49.87890 49.89840 49.90186 49.91055 49.91843 49.91971 49.92144 49.92902 49.94060 49.94945 49.95504 49.95821 49.96865 49.99793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749535 0.443105 0.319061 -0.763747 0.333761 -0.683491 0.394940 0.437293 0.302602 -0.791405 0.343794 -0.763892 0.437650 -0.785365 0.393844 0.388558 -0.781847 0.402649 0.393558 -0.772205 0.399664 0.381550 -0.778708 0.350167 0.411679 -0.739196 0.419111 0.317684 -0.836724 0.459181 0.393952 -0.792528 0.340850 0.442730 -0.873079 0.453574 0.444152 -0.806192 0.391053 0.393390 -0.761126 0.362462 0.369676 0.390893 0.366454 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.013404 0.007307 0.014051 -0.004506 -0.007180 -0.002963 0.014361 0.009009 -0.016861 -0.002401 0.016409 -0.008947 0.024647 -0.021749 -0.007770 0.00000 9.05865899e-01 -1.12102304e-01 1.89651063e+00 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF287/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF287 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1431.0970803127 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473517159 PCM SMD-Coulomb. 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3.730181 2.382554 1.785429 2.380791 2.347100 0.981489 0.000000 4.178775 3.841350 5.470498 5.370103 6.326134 4.936466 4.291590 5.073023 4.870057 3.643285 4.472341 4.589853 4.277947 3.869956 3.634102 3.543344 3.869927 3.984335 3.430771 1.769519 2.230672 2.109383 3.345472 4.199692 3.329770 5.271718 5.200664 6.015041 3.086785 3.166206 2.187920 3.187283 3.579196 3.891913 0.985939 1.572223 0.000000 5.289309 6.664242 7.649008 2.815687 3.367686 4.025003 4.394046 3.079216 3.705459 6.502168 7.375722 7.155857 6.424168 4.409261 5.120378 4.225083 2.774557 1.791437 3.144377 5.699016 5.900609 5.175883 4.359346 5.049722 3.644905 4.569254 3.840302 4.877893 2.783871 3.185537 3.005085 4.249802 5.185336 4.236933 4.143452 3.993433 4.648069 0.000000 4.364494 5.732363 6.667065 3.123366 3.781161 3.606594 3.862916 3.082343 3.150506 5.629353 6.521055 6.180415 5.450466 3.679984 4.314024 3.627240 3.040189 2.149473 3.325880 5.065756 5.156433 4.630903 4.054858 4.855968 3.502968 4.874976 4.163951 5.343422 1.807781 2.269850 2.146474 4.282661 5.217263 4.385243 3.545813 3.613702 4.015443 0.982125 0.000000 5.325033 7.101568 7.959746 1.843695 2.412949 3.431334 3.875393 2.214018 3.308745 7.026821 7.940304 7.424620 6.626194 5.183630 5.804242 5.012591 3.170377 2.253011 3.283029 6.087657 6.345681 5.668584 5.047875 5.770507 4.276401 3.816083 2.997124 4.145052 3.148434 3.768877 3.220553 4.022362 4.975356 3.795352 4.132718 3.898571 4.806449 0.978639 1.545670 0.000000 2.825341 5.072617 5.313910 4.611654 5.351025 2.764919 1.789051 3.823181 3.066059 5.531976 6.415630 4.539637 3.799512 5.943634 5.725156 6.067095 6.050592 5.702130 5.507647 4.973979 5.008630 5.436738 6.418659 7.357555 6.183797 5.049081 4.757468 6.003726 3.710981 4.456518 3.133902 4.693293 5.234986 4.691870 2.699506 3.274866 3.405508 5.374374 4.705617 5.031049 0.000000 3.620831 5.646663 5.841084 5.178162 5.886786 3.436139 2.467318 4.426315 3.885545 6.121844 6.955077 5.042841 4.402725 6.777652 6.496612 6.855732 6.681739 6.414672 6.040942 5.410972 5.508441 5.967137 7.078739 7.991181 6.845590 5.222312 5.074598 6.187395 4.646959 5.361433 4.005436 4.972813 5.373588 4.928173 3.242176 3.703075 3.889310 6.202457 5.588425 5.796283 0.964392 0.000000 0.982031 3.509389 3.577478 5.048970 5.716435 3.229854 2.941164 4.307456 2.564746 3.999890 4.894847 3.124733 2.212145 3.781712 3.676748 4.302809 5.699562 5.132696 5.635998 4.687848 4.288040 4.867699 5.428074 6.366451 5.407005 6.552766 5.956049 7.362594 1.824526 2.327960 2.131482 5.782918 6.541774 5.998070 3.369249 4.187193 3.693161 4.380122 3.432311 4.507601 2.986007 3.898071 0.000000 3.077634 4.693036 5.354215 4.475271 5.323234 3.142469 2.245077 3.832508 3.362911 4.997518 5.894900 4.504948 3.850277 5.333523 5.127328 5.336976 5.233863 4.986374 4.667006 4.088470 4.231307 4.522965 5.528208 6.451189 5.296890 4.680444 4.464774 5.613994 3.286500 3.943623 2.520700 3.878217 4.407179 4.024279 1.733721 2.342989 2.454358 4.917589 4.257729 4.665700 0.986082 1.568223 2.982988 0.000000 0.975790 3.976609 3.728168 5.298034 5.963996 3.033596 2.400778 4.431120 2.746071 4.626652 5.484473 3.134982 2.219536 5.071179 4.797782 5.485500 6.479326 5.996024 6.194823 5.053723 4.738410 5.468937 6.362086 7.317087 6.306371 6.441590 5.953290 7.345007 3.051190 3.661311 2.926347 5.879680 6.533566 6.006390 3.409873 4.246954 3.852039 5.362060 4.496239 5.256312 1.888302 2.649505 1.530559 2.285359 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7293,2.8251,-.5429;-4.1951,.3758,.3463;-4.8377,2.4607,-.2285;3.6098,1.1295,-1.1069;4.2886,1.525,-1.6684;1.6972,3.0243,-.7295;1.2235,2.9285,.1256;2.9445,1.8442,-.9477;1.0235,2.8288,-1.3937;-4.1171,-.6093,.3243;-5.0099,-.9553,.4436;-4.1881,2.11,.3931;-3.3096,2.393,.0381;-2.4669,-1.5217,-1.7427;-3.1121,-1.2273,-1.0679;-1.9664,-2.2411,-1.3061;1.6935,-2.7953,-.5523;1.7626,-2.062,-1.2054;1.952,-2.3885,.2998;-2.0123,-1.7966,1.7366;-2.7796,-1.3723,1.301;-1.6683,-2.4248,1.0686;-.9389,-3.3736,-.3099;-1.0466,-4.3309,-.362;.0321,-3.1958,-.405;4.5138,.1164,1.2773;4.2447,.4992,.4106;5.2942,-.4184,1.0854;-.5366,.4214,-1.3206;-1.2329,-.247,-1.5182;-.2846,.2447,-.386;2.3683,-1.4659,1.8094;2.4663,-1.8967,2.6673;3.1823,-.9215,1.6751;.0524,-.0203,1.3632;.872,-.5274,1.5485;-.697,-.6234,1.5795;1.819,-.6675,-2.3285;.973,-.2515,-2.0532;2.5057,-.0742,-1.9621;.1668,2.6706,1.546;.3347,3.0301,2.425;-1.3601,2.0023,-.9316;.1207,1.69,1.639;-1.1739,2.9596,.248; 0.3376030 0.2279442 0.1797561 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.08D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22709353862 -1147.22709354 1 1.143321428696e+03 -5.574860636567e+03 1.853246954507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT225.100S Thu Jul 18 20:05:54 2024 -19.12978 -19.12894 -19.12814 -19.12735 -19.12556 -19.12514 -19.12482 -19.12228 -19.11696 -19.11557 -19.11504 -19.11226 -19.11172 -19.11105 -19.11005 -1.02919 -1.02420 -1.02253 -1.02000 -1.01736 -1.01231 -1.01030 -1.00781 -1.00553 -1.00384 -0.99929 -0.99661 -0.99141 -0.98948 -0.98558 -0.54541 -0.54174 -0.53828 -0.53765 -0.53615 -0.53216 -0.53213 -0.52972 -0.52881 -0.52798 -0.52453 -0.52303 -0.52048 -0.51926 -0.51568 -0.44720 -0.44262 -0.43154 -0.42738 -0.41931 -0.41391 -0.40613 -0.39565 -0.39467 -0.39087 -0.38799 -0.38377 -0.37772 -0.37211 -0.36201 -0.33208 -0.32979 -0.32896 -0.32829 -0.32552 -0.32522 -0.32267 -0.32225 -0.32058 -0.31919 -0.31683 -0.31445 -0.31344 -0.31166 -0.31028 -0.00154 0.02215 0.03129 0.04446 0.04854 0.06320 0.07269 0.07588 0.07816 0.08923 0.09283 0.10218 0.10926 0.11482 0.11531 0.11773 0.12457 0.12996 0.13555 0.13938 0.14101 0.14487 0.14999 0.15865 0.16103 0.16419 0.16950 0.17494 0.17607 0.18162 0.18453 0.18712 0.19062 0.19212 0.20264 0.20323 0.20968 0.21277 0.21513 0.22068 0.22204 0.22751 0.22838 0.23111 0.23598 0.24037 0.24384 0.24960 0.25268 0.25765 0.26192 0.26389 0.26676 0.27132 0.27514 0.27809 0.28012 0.28112 0.28467 0.28941 0.29012 0.29565 0.29625 0.30003 0.30131 0.30477 0.30643 0.31077 0.31729 0.32544 0.33156 0.33857 0.34009 0.35426 0.36834 0.37557 0.37994 0.40145 0.40772 0.41936 0.43464 0.44506 0.45108 0.46787 0.46981 0.49202 0.49624 0.51026 0.51635 0.51876 0.52534 0.52920 0.53815 0.54384 0.55056 0.55368 0.55872 0.57223 0.57772 0.58558 0.59036 0.59262 0.59320 0.60341 0.60915 0.61396 0.62650 0.62732 0.63355 0.64518 0.65044 0.65340 0.65927 0.66904 0.67807 0.69102 0.69861 0.71030 0.73685 0.75131 0.93583 0.94885 0.95417 0.96007 0.96786 0.97353 0.98327 0.99157 1.00165 1.00618 1.00947 1.01545 1.01657 1.02932 1.03012 1.04024 1.04419 1.05320 1.05981 1.06208 1.07028 1.07305 1.07971 1.08306 1.08576 1.08825 1.09403 1.09926 1.10296 1.10677 1.11164 1.11387 1.12110 1.13010 1.13205 1.13436 1.13845 1.14032 1.15219 1.15441 1.16743 1.16972 1.19034 1.19427 1.22474 1.24139 1.24592 1.25219 1.25861 1.27049 1.27749 1.28281 1.29156 1.30119 1.30978 1.31392 1.32311 1.32504 1.32615 1.33280 1.33737 1.34466 1.35795 1.36379 1.37265 1.37791 1.38818 1.39689 1.40444 1.41102 1.41444 1.41611 1.43071 1.44010 1.44748 1.45774 1.46648 1.48197 1.48530 1.49670 1.50345 1.50832 1.52124 1.53381 1.53622 1.55267 1.56650 1.57450 1.58089 1.58960 1.59534 1.59903 1.60695 1.61311 1.61673 1.63499 1.63777 1.65056 1.65884 1.67183 1.67649 1.68162 1.69438 1.70874 1.71850 1.72352 1.72923 1.75018 1.75795 1.76292 1.77160 1.77751 1.78713 1.80872 1.81169 1.83374 1.83734 1.84894 1.87173 1.88979 2.02087 2.03000 2.03532 2.05159 2.05657 2.05909 2.06477 2.08088 2.17105 2.19887 2.21371 2.24319 2.25960 2.30472 2.31839 2.32129 2.33188 2.34282 2.35428 2.36234 2.37670 2.38177 2.38725 2.38978 2.42061 2.42996 2.43895 2.45401 2.47633 2.52990 2.54517 2.56128 2.57478 2.58140 2.59014 2.59727 2.61021 2.62822 2.67638 2.69806 2.70664 2.71441 2.72675 2.72758 2.73178 2.74667 2.76137 2.76363 2.77886 2.78490 2.79221 2.80376 2.81687 2.82054 2.83996 2.85565 2.87493 2.88835 2.90546 2.93665 3.07073 3.07760 3.08373 3.08477 3.08653 3.08938 3.09808 3.10291 3.10540 3.10946 3.11288 3.11776 3.12225 3.12401 3.12702 3.12972 3.13225 3.14098 3.14957 3.15561 3.15774 3.15860 3.16251 3.17583 3.17729 3.18071 3.18641 3.19013 3.20007 3.21233 3.30385 3.30823 3.30991 3.31234 3.31751 3.31824 3.32307 3.32614 3.33271 3.33869 3.34852 3.35461 3.37939 3.38618 3.40823 3.67871 3.69002 3.70037 3.70417 3.71813 3.71934 3.72821 3.73789 3.73866 3.74292 3.74932 3.76188 3.76928 3.78558 3.81433 3.90679 3.90819 3.91377 3.91839 3.92144 3.92537 3.92795 3.93722 3.94264 3.94809 3.95809 3.96420 3.96834 3.99620 4.00835 4.99139 4.99888 5.00884 5.01551 5.01897 5.02482 5.03111 5.03771 5.04543 5.05337 5.05596 5.07558 5.07772 5.13190 5.23144 5.38759 5.40120 5.40583 5.41653 5.42187 5.43000 5.43575 5.45699 5.45915 5.46651 5.47126 5.51831 5.51879 5.54757 5.55771 5.65626 5.66079 5.66518 5.66889 5.67280 5.67371 5.67721 5.68233 5.68754 5.72501 5.74172 5.76049 5.78466 5.80020 5.80566 49.87671 49.87890 49.89840 49.90186 49.91055 49.91843 49.91971 49.92144 49.92902 49.94060 49.94945 49.95504 49.95821 49.96865 49.99793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749534 0.443105 0.319060 -0.763747 0.333761 -0.683492 0.394940 0.437294 0.302602 -0.791406 0.343794 -0.763890 0.437649 -0.785367 0.393845 0.388559 -0.781847 0.402649 0.393558 -0.772205 0.399664 0.381550 -0.778707 0.350167 0.411679 -0.739197 0.419112 0.317684 -0.836721 0.459180 0.393951 -0.792526 0.340850 0.442729 -0.873080 0.453575 0.444152 -0.806192 0.391053 0.393390 -0.761124 0.362462 0.369675 0.390892 0.366454 -0.00000 2.3025 -0.2849 4.8204 5.3497 -63.4513 -105.2396 -113.9442 4.1899 6.7599 -8.2537 30.7604 -11.0279 -19.7325 4.1899 6.7599 -8.2537 1.9009 -81.5252 65.5196 -22.5907 -6.3456 -25.7618 49.0215 39.8161 33.9689 -27.6922 -2293.8418 -2389.1101 -1183.1420 -68.8235 -49.5055 131.0136 78.9119 76.3790 -42.5644 -1087.9776 -944.2186 -559.9405 -261.4765 88.7502 -43.1515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF287 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270935 RMSD=9.840e-09 Dipole=0.4463498,-0.8744365,1.8617307 Quadrupole=3.8735388,11.0812863,-14.9548251,-15.5674479,-3.26539,-6.4516221 PG=C01 [X(H30O15)] 0 1.3923002258 3.0250716143 -0.4920204089 0 -1.9864748055 3.7158825572 0.4960369385 0 -0.6085113498 5.4134219682 -0.0607668082 0 2.8875062227 -2.3498451826 -1.249674612 0 3.5772593326 -2.6835313007 -1.8372466296 0 3.4323573789 0.2765527609 -0.8069013389 0 3.1123643055 0.5945220547 0.0655261818 0 3.1241329016 -1.4065647048 -1.0678763963 0 2.8844085066 0.7518878347 -1.4449486327 0 -2.7679738067 3.1110733163 0.4741030216 0 -3.5437212396 3.6638288985 0.6277497248 0 -0.5314896633 4.6598470836 0.5372257026 0 0.178420396 4.0915031397 0.1487939125 0 -2.674041092 1.2926265393 -1.6501400325 0 -2.7659548964 1.9733717183 -0.9527048277 0 -2.9912755607 0.4670037274 -1.2303074527 0 -1.431598388 -2.9176205059 -0.611901376 0 -0.7956416315 -2.5538753289 -1.2693558861 0 -0.9302004131 -2.9355920246 0.2286687236 0 -2.5746816631 0.6593361889 1.8105906338 0 -2.6504483016 1.5460891099 1.4026089712 0 -2.9267961708 0.0470394279 1.1321696731 0 -3.3521797122 -1.0422249112 -0.2696928329 0 -4.2128619846 -1.4757137957 -0.3148020117 0 -2.6735904109 -1.7533147845 -0.4015011845 0 2.5906692967 -3.7313726213 1.1022984494 0 2.7433815667 -3.2709146348 0.2450938941 0 2.5668010619 -4.6711401367 0.8830643108 0 0.0182007179 0.7328885392 -1.3063699551 0 -0.9267772383 0.9540591021 -1.4757566277 0 0.0300731564 0.3979103122 -0.3812537418 0 0.104127187 -2.8220777666 1.7188471137 0 -0.1826320537 -3.1655065627 2.5738718114 0 1.0023067105 -3.1997313576 1.5526409435 0 0.0334675446 -0.0807112974 1.3549830839 0 0.062844598 -1.0492501295 1.5111563344 0 -0.8764978722 0.2083098406 1.6009610912 0 0.3754703499 -1.8029722283 -2.3980219977 0 0.2659678337 -0.875967474 -2.0926685465 0 1.2562619179 -2.0622653432 -2.0593355729 0 2.3503448458 1.2942291915 1.5251283658 0 2.7631442201 1.3251797085 2.3961571455 0 0.8977523 2.2766891842 -0.8916844499 0 1.5073148564 0.792117989 1.6228134195 0 1.8274014999 2.6113987066 0.2772182431 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3923,3.0251,-.492;-1.9865,3.7159,.496;-.6085,5.4134,-.0608;2.8875,-2.3498,-1.2497;3.5773,-2.6835,-1.8372;3.4324,.2766,-.8069;3.1124,.5945,.0655;3.1241,-1.4066,-1.0679;2.8844,.7519,-1.4449;-2.768,3.1111,.4741;-3.5437,3.6638,.6278;-.5315,4.6598,.5372;.1784,4.0915,.1488;-2.674,1.2926,-1.6501;-2.766,1.9734,-.9527;-2.9913,.467,-1.2303;-1.4316,-2.9176,-.6119;-.7956,-2.5539,-1.2694;-.9302,-2.9356,.2287;-2.5747,.6593,1.8106;-2.6504,1.5461,1.4026;-2.9268,.047,1.1322;-3.3522,-1.0422,-.2697;-4.2129,-1.4757,-.3148;-2.6736,-1.7533,-.4015;2.5907,-3.7314,1.1023;2.7434,-3.2709,.2451;2.5668,-4.6711,.8831;.0182,.7329,-1.3064;-.9268,.9541,-1.4758;.0301,.3979,-.3813;.1041,-2.8221,1.7188;-.1826,-3.1655,2.5739;1.0023,-3.1997,1.5526;.0335,-.0807,1.355;.0628,-1.0493,1.5112;-.8765,.2083,1.601;.3755,-1.803,-2.398;.266,-.876,-2.0927;1.2563,-2.0623,-2.0593;2.3503,1.2942,1.5251;2.7631,1.3252,2.3962;.8978,2.2767,-.8917;1.5073,.7921,1.6228;1.8274,2.6114,.2772; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF287/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF287 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1431.0970803127 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473517159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.587422 0.000000 3.145385 2.256203 0.000000 5.630223 7.974726 8.596741 0.000000 6.258740 8.794990 9.286399 0.965581 0.000000 3.437345 6.549075 6.578204 2.718617 3.137627 0.000000 3.029365 5.993863 6.089554 3.232586 3.818679 0.982156 0.000000 4.792729 7.402945 7.839587 0.989354 1.558171 1.730894 2.299802 0.000000 2.881289 6.023138 5.987182 3.107875 3.526478 0.966072 1.535663 2.204216 0.000000 4.271846 0.988441 3.201589 8.048447 8.898414 6.936828 6.409239 7.583118 6.418562 0.000000 5.101588 1.563673 3.485769 9.002760 9.852591 7.886541 7.351205 8.546597 7.355021 0.964847 0.000000 2.726317 1.734862 0.965092 8.001146 8.743291 6.060696 5.479693 7.262319 5.556035 2.721130 3.173923 0.000000 1.738224 2.224509 1.552626 7.126418 7.835659 5.104440 4.565505 6.355018 4.584258 3.122228 3.777121 0.988871 0.000000 4.569216 3.309228 4.875805 6.660239 7.411046 6.247524 6.075636 6.422109 5.588458 2.797853 3.401136 4.551183 4.382512 0.000000 4.313860 2.396411 4.157410 7.123203 7.918682 6.428027 6.123125 6.791934 5.801804 1.824870 2.441394 3.798668 3.790663 0.978917 0.000000 5.128793 3.813804 5.613595 6.518826 7.310260 6.440389 6.240983 6.398036 5.886501 3.153725 3.738618 5.172490 5.008582 0.979056 1.548217 0.000000 6.580605 6.748243 8.389725 4.402702 5.161872 5.822270 5.782876 4.821399 5.726009 6.269805 7.022341 7.716781 7.231779 4.510852 5.081187 3.777658 0.000000 6.042846 6.621522 8.060616 3.688847 4.411527 5.108930 5.192959 4.089199 4.949916 6.246710 7.057676 7.441190 6.864474 4.297553 4.947562 3.734708 0.984377 0.000000 6.437617 6.740127 8.360221 4.135636 4.964749 5.515631 5.369418 4.522894 5.563249 6.324540 7.109298 7.612153 7.114456 4.944566 5.372482 4.237251 0.978918 1.551738 0.000000 5.160975 3.378833 5.474407 6.946646 7.894799 6.563711 5.949113 6.710440 6.356789 2.799031 3.371220 4.669066 4.703287 3.519600 3.065791 3.075322 4.468750 4.793306 4.257970 0.000000 4.703278 2.443509 4.611642 7.271991 8.195773 6.595012 5.991935 6.940263 6.274869 1.823489 2.425524 3.864500 4.006705 3.063344 2.396542 2.865805 5.046638 5.233490 4.941948 0.979041 0.000000 5.491927 3.840479 5.966205 6.724905 7.653508 6.652181 6.157022 6.600523 6.395971 3.137926 3.703539 5.231582 5.192984 3.058859 2.843119 2.400380 3.750548 4.132058 3.701189 0.979360 1.548114 0.000000 6.253193 5.009100 7.017602 6.450110 7.291655 6.932367 6.676949 6.535477 6.595081 4.259626 4.794688 6.412569 6.244632 2.795897 3.147060 1.825049 2.706076 3.133736 3.114352 2.797748 3.160441 1.825559 0.000000 7.190711 5.706744 7.779207 7.214799 8.028864 7.858879 7.621645 7.375866 7.524007 4.873263 5.267927 7.205800 7.105785 3.437267 3.794292 2.470744 3.146870 3.708234 3.633521 3.429193 3.810765 2.463020 0.964739 0.000000 6.274762 5.584785 7.466108 5.656946 6.480725 6.447272 6.261607 5.846186 6.185158 4.943467 5.582287 6.826306 6.526767 3.291938 3.768362 2.391162 1.715348 2.218279 2.198705 3.274755 3.760507 2.378557 0.991719 1.566504 0.000000 7.044677 8.762386 9.757804 2.743813 3.272958 4.518512 4.478887 3.224744 5.164724 8.713711 9.620029 8.971051 8.241693 7.780338 8.090771 7.363798 4.447394 4.298645 3.713895 6.816220 7.443863 6.687280 6.665683 7.306450 5.821216 0.000000 6.481373 8.440963 9.313777 1.761668 2.318731 3.763762 3.887158 2.311853 4.365670 8.435476 9.368285 8.585284 7.797018 7.332550 7.700003 7.002509 4.276648 3.915659 3.688891 6.795546 7.323713 6.629226 6.510601 7.205939 5.662577 0.984958 0.000000 7.905820 9.551139 10.614698 3.168570 3.517344 5.299513 5.356604 3.843728 5.910140 9.444041 10.338055 9.838004 9.111939 8.333670 8.715381 7.858694 4.614862 4.519042 3.958457 7.463855 8.132869 7.245887 7.037912 7.590090 6.133964 0.965296 1.548812 0.000000 2.793818 4.020653 4.883819 4.211814 4.961920 3.480543 3.387491 3.779015 2.869619 4.072912 5.001851 4.372872 3.663805 2.771218 3.068452 3.022156 3.988787 3.386226 4.088222 4.055107 3.888644 3.884568 3.947808 4.874733 3.774352 5.687610 5.085675 6.363373 0.000000 3.261127 3.555081 4.689286 5.051302 5.800783 4.461887 4.338143 4.706249 3.816669 3.441608 4.314625 4.235707 3.701916 1.788286 2.166831 2.135327 3.998874 3.516447 4.246700 3.688161 3.406836 3.409405 3.364865 4.248525 3.396359 6.400943 5.855066 7.029366 0.985186 0.000000 2.961403 3.980583 5.066148 4.058231 4.919119 3.430953 3.120703 3.647024 3.066590 3.990233 4.945333 4.395801 3.734379 3.118144 3.259817 3.139142 3.630761 3.191170 3.522268 3.414275 3.418432 3.340155 3.677781 4.638683 3.455138 5.080212 4.605934 5.807647 0.983967 1.556535 0.000000 6.382514 6.972145 8.455669 4.096623 4.972690 5.201734 4.843151 4.346256 5.523839 6.708251 7.520923 7.601279 7.090006 5.999924 6.194425 5.394172 2.792843 3.132231 1.817512 4.393709 5.173836 4.214561 4.366718 4.958308 3.654291 2.718426 3.055989 3.190976 4.668737 5.052471 3.845027 0.000000 7.085433 7.411124 8.984470 4.970972 5.816103 6.028727 5.593444 5.224069 6.395595 7.105524 7.856471 8.093565 7.659997 6.627544 6.746730 5.962834 3.430818 3.939578 2.472185 4.575360 5.446201 4.464235 4.758174 5.238567 4.129407 3.190131 3.741106 3.561621 5.504007 5.824437 4.634215 0.965009 0.000000 6.563605 7.607558 8.909783 3.482708 4.288144 4.853570 4.589141 3.818993 5.305011 7.429974 8.284338 8.071962 7.470721 6.629828 6.872958 6.094132 3.269361 3.407846 2.357383 5.268186 5.990654 5.114310 5.190114 5.801514 4.407155 1.734459 2.178552 2.249671 4.960636 5.490586 4.198596 0.988420 1.564661 0.000000 3.860536 4.385440 5.709815 4.480931 5.433550 4.043987 3.405620 4.144918 4.081752 4.337224 5.229410 4.843635 4.345489 4.271700 4.169106 4.016564 3.750081 3.700151 3.216766 2.749125 3.138814 2.971385 3.876427 4.771324 3.634694 4.464354 4.330460 5.264269 2.782980 3.163212 1.801002 2.766312 3.323906 3.272003 0.000000 4.730779 5.285515 6.684893 4.158419 5.121893 4.299391 3.753852 4.018777 4.465857 5.137831 6.000070 5.821990 5.319467 4.792570 4.817568 4.375191 3.198678 3.275995 2.487810 3.156814 3.756265 3.206779 3.851476 4.668797 3.412044 3.708213 3.704590 4.447739 3.334136 3.730181 2.382554 1.785429 2.380791 2.347100 0.981489 0.000000 4.178775 3.841350 5.470498 5.370103 6.326134 4.936466 4.291590 5.073023 4.870057 3.643285 4.472341 4.589853 4.277947 3.869956 3.634102 3.543344 3.869927 3.984335 3.430771 1.769519 2.230672 2.109383 3.345472 4.199692 3.329770 5.271718 5.200664 6.015041 3.086785 3.166206 2.187920 3.187283 3.579196 3.891913 0.985939 1.572223 0.000000 5.289309 6.664242 7.649008 2.815687 3.367686 4.025003 4.394046 3.079216 3.705459 6.502168 7.375722 7.155857 6.424168 4.409261 5.120378 4.225083 2.774557 1.791437 3.144377 5.699016 5.900609 5.175883 4.359346 5.049722 3.644905 4.569254 3.840302 4.877893 2.783871 3.185537 3.005085 4.249802 5.185336 4.236933 4.143452 3.993433 4.648069 0.000000 4.364494 5.732363 6.667065 3.123366 3.781161 3.606594 3.862916 3.082343 3.150506 5.629353 6.521055 6.180415 5.450466 3.679984 4.314024 3.627240 3.040189 2.149473 3.325880 5.065756 5.156433 4.630903 4.054858 4.855968 3.502968 4.874976 4.163951 5.343422 1.807781 2.269850 2.146474 4.282661 5.217263 4.385243 3.545813 3.613702 4.015443 0.982125 0.000000 5.325033 7.101568 7.959746 1.843695 2.412949 3.431334 3.875393 2.214018 3.308745 7.026821 7.940304 7.424620 6.626194 5.183630 5.804242 5.012591 3.170377 2.253011 3.283029 6.087657 6.345681 5.668584 5.047875 5.770507 4.276401 3.816083 2.997124 4.145052 3.148434 3.768877 3.220553 4.022362 4.975356 3.795352 4.132718 3.898571 4.806449 0.978639 1.545670 0.000000 2.825341 5.072617 5.313910 4.611654 5.351025 2.764919 1.789051 3.823181 3.066059 5.531976 6.415630 4.539637 3.799512 5.943634 5.725156 6.067095 6.050592 5.702130 5.507647 4.973979 5.008630 5.436738 6.418659 7.357555 6.183797 5.049081 4.757468 6.003726 3.710981 4.456518 3.133902 4.693293 5.234986 4.691870 2.699506 3.274866 3.405508 5.374374 4.705617 5.031049 0.000000 3.620831 5.646663 5.841084 5.178162 5.886786 3.436139 2.467318 4.426315 3.885545 6.121844 6.955077 5.042841 4.402725 6.777652 6.496612 6.855732 6.681739 6.414672 6.040942 5.410972 5.508441 5.967137 7.078739 7.991181 6.845590 5.222312 5.074598 6.187395 4.646959 5.361433 4.005436 4.972813 5.373588 4.928173 3.242176 3.703075 3.889310 6.202457 5.588425 5.796283 0.964392 0.000000 0.982031 3.509389 3.577478 5.048970 5.716435 3.229854 2.941164 4.307456 2.564746 3.999890 4.894847 3.124733 2.212145 3.781712 3.676748 4.302809 5.699562 5.132696 5.635998 4.687848 4.288040 4.867699 5.428074 6.366451 5.407005 6.552766 5.956049 7.362594 1.824526 2.327960 2.131482 5.782918 6.541774 5.998070 3.369249 4.187193 3.693161 4.380122 3.432311 4.507601 2.986007 3.898071 0.000000 3.077634 4.693036 5.354215 4.475271 5.323234 3.142469 2.245077 3.832508 3.362911 4.997518 5.894900 4.504948 3.850277 5.333523 5.127328 5.336976 5.233863 4.986374 4.667006 4.088470 4.231307 4.522965 5.528208 6.451189 5.296890 4.680444 4.464774 5.613994 3.286500 3.943623 2.520700 3.878217 4.407179 4.024279 1.733721 2.342989 2.454358 4.917589 4.257729 4.665700 0.986082 1.568223 2.982988 0.000000 0.975790 3.976609 3.728168 5.298034 5.963996 3.033596 2.400778 4.431120 2.746071 4.626652 5.484473 3.134982 2.219536 5.071179 4.797782 5.485500 6.479326 5.996024 6.194823 5.053723 4.738410 5.468937 6.362086 7.317087 6.306371 6.441590 5.953290 7.345007 3.051190 3.661311 2.926347 5.879680 6.533566 6.006390 3.409873 4.246954 3.852039 5.362060 4.496239 5.256312 1.888302 2.649505 1.530559 2.285359 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7293,2.8251,-.5429;-4.1951,.3758,.3463;-4.8377,2.4607,-.2285;3.6098,1.1295,-1.1069;4.2886,1.525,-1.6684;1.6972,3.0243,-.7295;1.2235,2.9285,.1256;2.9445,1.8442,-.9477;1.0235,2.8288,-1.3937;-4.1171,-.6093,.3243;-5.0099,-.9553,.4436;-4.1881,2.11,.3931;-3.3096,2.393,.0381;-2.4669,-1.5217,-1.7427;-3.1121,-1.2273,-1.0679;-1.9664,-2.2411,-1.3061;1.6935,-2.7953,-.5523;1.7626,-2.062,-1.2054;1.952,-2.3885,.2998;-2.0123,-1.7966,1.7366;-2.7796,-1.3723,1.301;-1.6683,-2.4248,1.0686;-.9389,-3.3736,-.3099;-1.0466,-4.3309,-.362;.0321,-3.1958,-.405;4.5138,.1164,1.2773;4.2447,.4992,.4106;5.2942,-.4184,1.0854;-.5366,.4214,-1.3206;-1.2329,-.247,-1.5182;-.2846,.2447,-.386;2.3683,-1.4659,1.8094;2.4663,-1.8967,2.6673;3.1823,-.9215,1.6751;.0524,-.0203,1.3632;.872,-.5274,1.5485;-.697,-.6234,1.5795;1.819,-.6675,-2.3285;.973,-.2515,-2.0532;2.5057,-.0742,-1.9621;.1668,2.6706,1.546;.3347,3.0301,2.425;-1.3601,2.0023,-.9316;.1207,1.69,1.639;-1.1739,2.9596,.248; 0.3376030 0.2279442 0.1797561 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.08D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22709353862 -1147.22709354 1 1.143321428696e+03 -5.574860636567e+03 1.853246954507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16653.599S Thu Jul 18 20:24:29 2024 -19.12978 -19.12894 -19.12814 -19.12735 -19.12556 -19.12514 -19.12482 -19.12228 -19.11696 -19.11557 -19.11504 -19.11226 -19.11172 -19.11105 -19.11005 -1.02919 -1.02420 -1.02253 -1.02000 -1.01736 -1.01231 -1.01030 -1.00781 -1.00553 -1.00384 -0.99929 -0.99661 -0.99141 -0.98948 -0.98558 -0.54541 -0.54174 -0.53828 -0.53765 -0.53615 -0.53216 -0.53213 -0.52972 -0.52881 -0.52798 -0.52453 -0.52303 -0.52048 -0.51926 -0.51568 -0.44720 -0.44262 -0.43154 -0.42738 -0.41931 -0.41391 -0.40613 -0.39565 -0.39467 -0.39087 -0.38799 -0.38377 -0.37772 -0.37211 -0.36201 -0.33208 -0.32979 -0.32896 -0.32829 -0.32552 -0.32522 -0.32267 -0.32225 -0.32058 -0.31919 -0.31683 -0.31445 -0.31344 -0.31166 -0.31028 -0.00154 0.02215 0.03129 0.04446 0.04854 0.06320 0.07269 0.07588 0.07816 0.08923 0.09283 0.10218 0.10926 0.11482 0.11531 0.11773 0.12457 0.12996 0.13555 0.13938 0.14101 0.14487 0.14999 0.15865 0.16103 0.16419 0.16950 0.17494 0.17607 0.18162 0.18453 0.18712 0.19062 0.19212 0.20264 0.20323 0.20968 0.21277 0.21513 0.22068 0.22204 0.22751 0.22838 0.23111 0.23598 0.24037 0.24384 0.24960 0.25268 0.25765 0.26192 0.26389 0.26676 0.27132 0.27514 0.27809 0.28012 0.28112 0.28467 0.28941 0.29012 0.29565 0.29625 0.30003 0.30131 0.30477 0.30643 0.31077 0.31729 0.32544 0.33156 0.33857 0.34009 0.35426 0.36834 0.37557 0.37994 0.40145 0.40772 0.41936 0.43464 0.44506 0.45108 0.46787 0.46981 0.49202 0.49624 0.51026 0.51635 0.51876 0.52534 0.52920 0.53815 0.54384 0.55056 0.55368 0.55872 0.57223 0.57772 0.58558 0.59036 0.59262 0.59320 0.60341 0.60915 0.61396 0.62650 0.62732 0.63355 0.64518 0.65044 0.65340 0.65927 0.66904 0.67807 0.69102 0.69861 0.71030 0.73685 0.75131 0.93583 0.94885 0.95417 0.96007 0.96786 0.97353 0.98327 0.99157 1.00165 1.00618 1.00947 1.01545 1.01657 1.02932 1.03012 1.04024 1.04419 1.05320 1.05981 1.06208 1.07028 1.07305 1.07971 1.08306 1.08576 1.08825 1.09403 1.09926 1.10296 1.10677 1.11164 1.11387 1.12110 1.13010 1.13205 1.13436 1.13845 1.14032 1.15219 1.15441 1.16743 1.16972 1.19034 1.19427 1.22474 1.24139 1.24592 1.25219 1.25861 1.27049 1.27749 1.28281 1.29156 1.30119 1.30978 1.31392 1.32311 1.32504 1.32615 1.33280 1.33737 1.34466 1.35795 1.36379 1.37265 1.37791 1.38818 1.39689 1.40444 1.41102 1.41444 1.41611 1.43071 1.44010 1.44748 1.45774 1.46648 1.48197 1.48530 1.49670 1.50345 1.50832 1.52124 1.53381 1.53622 1.55267 1.56650 1.57450 1.58089 1.58960 1.59534 1.59903 1.60695 1.61311 1.61673 1.63499 1.63777 1.65056 1.65884 1.67183 1.67649 1.68162 1.69438 1.70874 1.71850 1.72352 1.72923 1.75018 1.75795 1.76292 1.77160 1.77751 1.78713 1.80872 1.81169 1.83374 1.83734 1.84894 1.87173 1.88979 2.02087 2.03000 2.03532 2.05159 2.05657 2.05909 2.06477 2.08088 2.17105 2.19887 2.21371 2.24319 2.25960 2.30472 2.31839 2.32129 2.33188 2.34282 2.35428 2.36234 2.37670 2.38177 2.38725 2.38978 2.42061 2.42996 2.43895 2.45401 2.47633 2.52990 2.54517 2.56128 2.57478 2.58140 2.59014 2.59727 2.61021 2.62822 2.67638 2.69806 2.70664 2.71441 2.72675 2.72758 2.73178 2.74667 2.76137 2.76363 2.77886 2.78490 2.79221 2.80376 2.81687 2.82054 2.83996 2.85565 2.87493 2.88835 2.90546 2.93665 3.07073 3.07760 3.08373 3.08477 3.08653 3.08938 3.09808 3.10291 3.10540 3.10946 3.11288 3.11776 3.12225 3.12401 3.12702 3.12972 3.13225 3.14098 3.14957 3.15561 3.15774 3.15860 3.16251 3.17583 3.17729 3.18071 3.18641 3.19013 3.20007 3.21233 3.30385 3.30823 3.30991 3.31234 3.31751 3.31824 3.32307 3.32614 3.33271 3.33869 3.34852 3.35461 3.37939 3.38618 3.40823 3.67871 3.69002 3.70037 3.70417 3.71813 3.71934 3.72821 3.73789 3.73866 3.74292 3.74932 3.76188 3.76928 3.78558 3.81433 3.90679 3.90819 3.91377 3.91839 3.92144 3.92537 3.92795 3.93722 3.94264 3.94809 3.95809 3.96420 3.96834 3.99620 4.00835 4.99139 4.99888 5.00884 5.01551 5.01897 5.02482 5.03111 5.03771 5.04543 5.05337 5.05596 5.07558 5.07772 5.13190 5.23144 5.38759 5.40120 5.40583 5.41653 5.42187 5.43000 5.43575 5.45699 5.45915 5.46651 5.47126 5.51831 5.51879 5.54757 5.55771 5.65626 5.66079 5.66518 5.66889 5.67280 5.67371 5.67721 5.68233 5.68754 5.72501 5.74172 5.76049 5.78466 5.80020 5.80566 49.87671 49.87890 49.89840 49.90186 49.91055 49.91843 49.91971 49.92144 49.92902 49.94060 49.94945 49.95504 49.95821 49.96865 49.99793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749534 0.443105 0.319060 -0.763747 0.333761 -0.683492 0.394940 0.437294 0.302602 -0.791406 0.343794 -0.763890 0.437649 -0.785367 0.393845 0.388559 -0.781847 0.402649 0.393558 -0.772205 0.399664 0.381550 -0.778707 0.350167 0.411679 -0.739197 0.419112 0.317684 -0.836721 0.459180 0.393951 -0.792526 0.340850 0.442729 -0.873080 0.453575 0.444152 -0.806192 0.391053 0.393390 -0.761124 0.362462 0.369675 0.390892 0.366454 -0.00000 2.3025 -0.2849 4.8204 5.3497 -63.4513 -105.2396 -113.9442 4.1899 6.7599 -8.2537 30.7604 -11.0279 -19.7325 4.1899 6.7599 -8.2537 1.9009 -81.5252 65.5196 -22.5907 -6.3456 -25.7618 49.0215 39.8161 33.9689 -27.6922 -2293.8418 -2389.1101 -1183.1420 -68.8235 -49.5055 131.0136 78.9119 76.3790 -42.5644 -1087.9776 -944.2186 -559.9405 -261.4765 88.7502 -43.1515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF287water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270935 RMSD=9.840e-09 Dipole=0.4463498,-0.8744365,1.8617307 Quadrupole=3.8735388,11.0812863,-14.9548251,-15.5674479,-3.26539,-6.4516221 PG=C01 [X(H30O15)] 0 1.3923002258 3.0250716143 -0.4920204089 0 -1.9864748055 3.7158825572 0.4960369385 0 -0.6085113498 5.4134219682 -0.0607668082 0 2.8875062227 -2.3498451826 -1.249674612 0 3.5772593326 -2.6835313007 -1.8372466296 0 3.4323573789 0.2765527609 -0.8069013389 0 3.1123643055 0.5945220547 0.0655261818 0 3.1241329016 -1.4065647048 -1.0678763963 0 2.8844085066 0.7518878347 -1.4449486327 0 -2.7679738067 3.1110733163 0.4741030216 0 -3.5437212396 3.6638288985 0.6277497248 0 -0.5314896633 4.6598470836 0.5372257026 0 0.178420396 4.0915031397 0.1487939125 0 -2.674041092 1.2926265393 -1.6501400325 0 -2.7659548964 1.9733717183 -0.9527048277 0 -2.9912755607 0.4670037274 -1.2303074527 0 -1.431598388 -2.9176205059 -0.611901376 0 -0.7956416315 -2.5538753289 -1.2693558861 0 -0.9302004131 -2.9355920246 0.2286687236 0 -2.5746816631 0.6593361889 1.8105906338 0 -2.6504483016 1.5460891099 1.4026089712 0 -2.9267961708 0.0470394279 1.1321696731 0 -3.3521797122 -1.0422249112 -0.2696928329 0 -4.2128619846 -1.4757137957 -0.3148020117 0 -2.6735904109 -1.7533147845 -0.4015011845 0 2.5906692967 -3.7313726213 1.1022984494 0 2.7433815667 -3.2709146348 0.2450938941 0 2.5668010619 -4.6711401367 0.8830643108 0 0.0182007179 0.7328885392 -1.3063699551 0 -0.9267772383 0.9540591021 -1.4757566277 0 0.0300731564 0.3979103122 -0.3812537418 0 0.104127187 -2.8220777666 1.7188471137 0 -0.1826320537 -3.1655065627 2.5738718114 0 1.0023067105 -3.1997313576 1.5526409435 0 0.0334675446 -0.0807112974 1.3549830839 0 0.062844598 -1.0492501295 1.5111563344 0 -0.8764978722 0.2083098406 1.6009610912 0 0.3754703499 -1.8029722283 -2.3980219977 0 0.2659678337 -0.875967474 -2.0926685465 0 1.2562619179 -2.0622653432 -2.0593355729 0 2.3503448458 1.2942291915 1.5251283658 0 2.7631442201 1.3251797085 2.3961571455 0 0.8977523 2.2766891842 -0.8916844499 0 1.5073148564 0.792117989 1.6228134195 0 1.8274014999 2.6113987066 0.2772182431 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3923,3.0251,-.492;-1.9865,3.7159,.496;-.6085,5.4134,-.0608;2.8875,-2.3498,-1.2497;3.5773,-2.6835,-1.8372;3.4324,.2766,-.8069;3.1124,.5945,.0655;3.1241,-1.4066,-1.0679;2.8844,.7519,-1.4449;-2.768,3.1111,.4741;-3.5437,3.6638,.6278;-.5315,4.6598,.5372;.1784,4.0915,.1488;-2.674,1.2926,-1.6501;-2.766,1.9734,-.9527;-2.9913,.467,-1.2303;-1.4316,-2.9176,-.6119;-.7956,-2.5539,-1.2694;-.9302,-2.9356,.2287;-2.5747,.6593,1.8106;-2.6504,1.5461,1.4026;-2.9268,.047,1.1322;-3.3522,-1.0422,-.2697;-4.2129,-1.4757,-.3148;-2.6736,-1.7533,-.4015;2.5907,-3.7314,1.1023;2.7434,-3.2709,.2451;2.5668,-4.6711,.8831;.0182,.7329,-1.3064;-.9268,.9541,-1.4758;.0301,.3979,-.3813;.1041,-2.8221,1.7188;-.1826,-3.1655,2.5739;1.0023,-3.1997,1.5526;.0335,-.0807,1.355;.0628,-1.0493,1.5112;-.8765,.2083,1.601;.3755,-1.803,-2.398;.266,-.876,-2.0927;1.2563,-2.0623,-2.0593;2.3503,1.2942,1.5251;2.7631,1.3252,2.3962;.8978,2.2767,-.8917;1.5073,.7921,1.6228;1.8274,2.6114,.2772; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF287/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF287 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1431.0970803127 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0473517159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.587422 0.000000 3.145385 2.256203 0.000000 5.630223 7.974726 8.596741 0.000000 6.258740 8.794990 9.286399 0.965581 0.000000 3.437345 6.549075 6.578204 2.718617 3.137627 0.000000 3.029365 5.993863 6.089554 3.232586 3.818679 0.982156 0.000000 4.792729 7.402945 7.839587 0.989354 1.558171 1.730894 2.299802 0.000000 2.881289 6.023138 5.987182 3.107875 3.526478 0.966072 1.535663 2.204216 0.000000 4.271846 0.988441 3.201589 8.048447 8.898414 6.936828 6.409239 7.583118 6.418562 0.000000 5.101588 1.563673 3.485769 9.002760 9.852591 7.886541 7.351205 8.546597 7.355021 0.964847 0.000000 2.726317 1.734862 0.965092 8.001146 8.743291 6.060696 5.479693 7.262319 5.556035 2.721130 3.173923 0.000000 1.738224 2.224509 1.552626 7.126418 7.835659 5.104440 4.565505 6.355018 4.584258 3.122228 3.777121 0.988871 0.000000 4.569216 3.309228 4.875805 6.660239 7.411046 6.247524 6.075636 6.422109 5.588458 2.797853 3.401136 4.551183 4.382512 0.000000 4.313860 2.396411 4.157410 7.123203 7.918682 6.428027 6.123125 6.791934 5.801804 1.824870 2.441394 3.798668 3.790663 0.978917 0.000000 5.128793 3.813804 5.613595 6.518826 7.310260 6.440389 6.240983 6.398036 5.886501 3.153725 3.738618 5.172490 5.008582 0.979056 1.548217 0.000000 6.580605 6.748243 8.389725 4.402702 5.161872 5.822270 5.782876 4.821399 5.726009 6.269805 7.022341 7.716781 7.231779 4.510852 5.081187 3.777658 0.000000 6.042846 6.621522 8.060616 3.688847 4.411527 5.108930 5.192959 4.089199 4.949916 6.246710 7.057676 7.441190 6.864474 4.297553 4.947562 3.734708 0.984377 0.000000 6.437617 6.740127 8.360221 4.135636 4.964749 5.515631 5.369418 4.522894 5.563249 6.324540 7.109298 7.612153 7.114456 4.944566 5.372482 4.237251 0.978918 1.551738 0.000000 5.160975 3.378833 5.474407 6.946646 7.894799 6.563711 5.949113 6.710440 6.356789 2.799031 3.371220 4.669066 4.703287 3.519600 3.065791 3.075322 4.468750 4.793306 4.257970 0.000000 4.703278 2.443509 4.611642 7.271991 8.195773 6.595012 5.991935 6.940263 6.274869 1.823489 2.425524 3.864500 4.006705 3.063344 2.396542 2.865805 5.046638 5.233490 4.941948 0.979041 0.000000 5.491927 3.840479 5.966205 6.724905 7.653508 6.652181 6.157022 6.600523 6.395971 3.137926 3.703539 5.231582 5.192984 3.058859 2.843119 2.400380 3.750548 4.132058 3.701189 0.979360 1.548114 0.000000 6.253193 5.009100 7.017602 6.450110 7.291655 6.932367 6.676949 6.535477 6.595081 4.259626 4.794688 6.412569 6.244632 2.795897 3.147060 1.825049 2.706076 3.133736 3.114352 2.797748 3.160441 1.825559 0.000000 7.190711 5.706744 7.779207 7.214799 8.028864 7.858879 7.621645 7.375866 7.524007 4.873263 5.267927 7.205800 7.105785 3.437267 3.794292 2.470744 3.146870 3.708234 3.633521 3.429193 3.810765 2.463020 0.964739 0.000000 6.274762 5.584785 7.466108 5.656946 6.480725 6.447272 6.261607 5.846186 6.185158 4.943467 5.582287 6.826306 6.526767 3.291938 3.768362 2.391162 1.715348 2.218279 2.198705 3.274755 3.760507 2.378557 0.991719 1.566504 0.000000 7.044677 8.762386 9.757804 2.743813 3.272958 4.518512 4.478887 3.224744 5.164724 8.713711 9.620029 8.971051 8.241693 7.780338 8.090771 7.363798 4.447394 4.298645 3.713895 6.816220 7.443863 6.687280 6.665683 7.306450 5.821216 0.000000 6.481373 8.440963 9.313777 1.761668 2.318731 3.763762 3.887158 2.311853 4.365670 8.435476 9.368285 8.585284 7.797018 7.332550 7.700003 7.002509 4.276648 3.915659 3.688891 6.795546 7.323713 6.629226 6.510601 7.205939 5.662577 0.984958 0.000000 7.905820 9.551139 10.614698 3.168570 3.517344 5.299513 5.356604 3.843728 5.910140 9.444041 10.338055 9.838004 9.111939 8.333670 8.715381 7.858694 4.614862 4.519042 3.958457 7.463855 8.132869 7.245887 7.037912 7.590090 6.133964 0.965296 1.548812 0.000000 2.793818 4.020653 4.883819 4.211814 4.961920 3.480543 3.387491 3.779015 2.869619 4.072912 5.001851 4.372872 3.663805 2.771218 3.068452 3.022156 3.988787 3.386226 4.088222 4.055107 3.888644 3.884568 3.947808 4.874733 3.774352 5.687610 5.085675 6.363373 0.000000 3.261127 3.555081 4.689286 5.051302 5.800783 4.461887 4.338143 4.706249 3.816669 3.441608 4.314625 4.235707 3.701916 1.788286 2.166831 2.135327 3.998874 3.516447 4.246700 3.688161 3.406836 3.409405 3.364865 4.248525 3.396359 6.400943 5.855066 7.029366 0.985186 0.000000 2.961403 3.980583 5.066148 4.058231 4.919119 3.430953 3.120703 3.647024 3.066590 3.990233 4.945333 4.395801 3.734379 3.118144 3.259817 3.139142 3.630761 3.191170 3.522268 3.414275 3.418432 3.340155 3.677781 4.638683 3.455138 5.080212 4.605934 5.807647 0.983967 1.556535 0.000000 6.382514 6.972145 8.455669 4.096623 4.972690 5.201734 4.843151 4.346256 5.523839 6.708251 7.520923 7.601279 7.090006 5.999924 6.194425 5.394172 2.792843 3.132231 1.817512 4.393709 5.173836 4.214561 4.366718 4.958308 3.654291 2.718426 3.055989 3.190976 4.668737 5.052471 3.845027 0.000000 7.085433 7.411124 8.984470 4.970972 5.816103 6.028727 5.593444 5.224069 6.395595 7.105524 7.856471 8.093565 7.659997 6.627544 6.746730 5.962834 3.430818 3.939578 2.472185 4.575360 5.446201 4.464235 4.758174 5.238567 4.129407 3.190131 3.741106 3.561621 5.504007 5.824437 4.634215 0.965009 0.000000 6.563605 7.607558 8.909783 3.482708 4.288144 4.853570 4.589141 3.818993 5.305011 7.429974 8.284338 8.071962 7.470721 6.629828 6.872958 6.094132 3.269361 3.407846 2.357383 5.268186 5.990654 5.114310 5.190114 5.801514 4.407155 1.734459 2.178552 2.249671 4.960636 5.490586 4.198596 0.988420 1.564661 0.000000 3.860536 4.385440 5.709815 4.480931 5.433550 4.043987 3.405620 4.144918 4.081752 4.337224 5.229410 4.843635 4.345489 4.271700 4.169106 4.016564 3.750081 3.700151 3.216766 2.749125 3.138814 2.971385 3.876427 4.771324 3.634694 4.464354 4.330460 5.264269 2.782980 3.163212 1.801002 2.766312 3.323906 3.272003 0.000000 4.730779 5.285515 6.684893 4.158419 5.121893 4.299391 3.753852 4.018777 4.465857 5.137831 6.000070 5.821990 5.319467 4.792570 4.817568 4.375191 3.198678 3.275995 2.487810 3.156814 3.756265 3.206779 3.851476 4.668797 3.412044 3.708213 3.704590 4.447739 3.334136 3.730181 2.382554 1.785429 2.380791 2.347100 0.981489 0.000000 4.178775 3.841350 5.470498 5.370103 6.326134 4.936466 4.291590 5.073023 4.870057 3.643285 4.472341 4.589853 4.277947 3.869956 3.634102 3.543344 3.869927 3.984335 3.430771 1.769519 2.230672 2.109383 3.345472 4.199692 3.329770 5.271718 5.200664 6.015041 3.086785 3.166206 2.187920 3.187283 3.579196 3.891913 0.985939 1.572223 0.000000 5.289309 6.664242 7.649008 2.815687 3.367686 4.025003 4.394046 3.079216 3.705459 6.502168 7.375722 7.155857 6.424168 4.409261 5.120378 4.225083 2.774557 1.791437 3.144377 5.699016 5.900609 5.175883 4.359346 5.049722 3.644905 4.569254 3.840302 4.877893 2.783871 3.185537 3.005085 4.249802 5.185336 4.236933 4.143452 3.993433 4.648069 0.000000 4.364494 5.732363 6.667065 3.123366 3.781161 3.606594 3.862916 3.082343 3.150506 5.629353 6.521055 6.180415 5.450466 3.679984 4.314024 3.627240 3.040189 2.149473 3.325880 5.065756 5.156433 4.630903 4.054858 4.855968 3.502968 4.874976 4.163951 5.343422 1.807781 2.269850 2.146474 4.282661 5.217263 4.385243 3.545813 3.613702 4.015443 0.982125 0.000000 5.325033 7.101568 7.959746 1.843695 2.412949 3.431334 3.875393 2.214018 3.308745 7.026821 7.940304 7.424620 6.626194 5.183630 5.804242 5.012591 3.170377 2.253011 3.283029 6.087657 6.345681 5.668584 5.047875 5.770507 4.276401 3.816083 2.997124 4.145052 3.148434 3.768877 3.220553 4.022362 4.975356 3.795352 4.132718 3.898571 4.806449 0.978639 1.545670 0.000000 2.825341 5.072617 5.313910 4.611654 5.351025 2.764919 1.789051 3.823181 3.066059 5.531976 6.415630 4.539637 3.799512 5.943634 5.725156 6.067095 6.050592 5.702130 5.507647 4.973979 5.008630 5.436738 6.418659 7.357555 6.183797 5.049081 4.757468 6.003726 3.710981 4.456518 3.133902 4.693293 5.234986 4.691870 2.699506 3.274866 3.405508 5.374374 4.705617 5.031049 0.000000 3.620831 5.646663 5.841084 5.178162 5.886786 3.436139 2.467318 4.426315 3.885545 6.121844 6.955077 5.042841 4.402725 6.777652 6.496612 6.855732 6.681739 6.414672 6.040942 5.410972 5.508441 5.967137 7.078739 7.991181 6.845590 5.222312 5.074598 6.187395 4.646959 5.361433 4.005436 4.972813 5.373588 4.928173 3.242176 3.703075 3.889310 6.202457 5.588425 5.796283 0.964392 0.000000 0.982031 3.509389 3.577478 5.048970 5.716435 3.229854 2.941164 4.307456 2.564746 3.999890 4.894847 3.124733 2.212145 3.781712 3.676748 4.302809 5.699562 5.132696 5.635998 4.687848 4.288040 4.867699 5.428074 6.366451 5.407005 6.552766 5.956049 7.362594 1.824526 2.327960 2.131482 5.782918 6.541774 5.998070 3.369249 4.187193 3.693161 4.380122 3.432311 4.507601 2.986007 3.898071 0.000000 3.077634 4.693036 5.354215 4.475271 5.323234 3.142469 2.245077 3.832508 3.362911 4.997518 5.894900 4.504948 3.850277 5.333523 5.127328 5.336976 5.233863 4.986374 4.667006 4.088470 4.231307 4.522965 5.528208 6.451189 5.296890 4.680444 4.464774 5.613994 3.286500 3.943623 2.520700 3.878217 4.407179 4.024279 1.733721 2.342989 2.454358 4.917589 4.257729 4.665700 0.986082 1.568223 2.982988 0.000000 0.975790 3.976609 3.728168 5.298034 5.963996 3.033596 2.400778 4.431120 2.746071 4.626652 5.484473 3.134982 2.219536 5.071179 4.797782 5.485500 6.479326 5.996024 6.194823 5.053723 4.738410 5.468937 6.362086 7.317087 6.306371 6.441590 5.953290 7.345007 3.051190 3.661311 2.926347 5.879680 6.533566 6.006390 3.409873 4.246954 3.852039 5.362060 4.496239 5.256312 1.888302 2.649505 1.530559 2.285359 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7293,2.8251,-.5429;-4.1951,.3758,.3463;-4.8377,2.4607,-.2285;3.6098,1.1295,-1.1069;4.2886,1.525,-1.6684;1.6972,3.0243,-.7295;1.2235,2.9285,.1256;2.9445,1.8442,-.9477;1.0235,2.8288,-1.3937;-4.1171,-.6093,.3243;-5.0099,-.9553,.4436;-4.1881,2.11,.3931;-3.3096,2.393,.0381;-2.4669,-1.5217,-1.7427;-3.1121,-1.2273,-1.0679;-1.9664,-2.2411,-1.3061;1.6935,-2.7953,-.5523;1.7626,-2.062,-1.2054;1.952,-2.3885,.2998;-2.0123,-1.7966,1.7366;-2.7796,-1.3723,1.301;-1.6683,-2.4248,1.0686;-.9389,-3.3736,-.3099;-1.0466,-4.3309,-.362;.0321,-3.1958,-.405;4.5138,.1164,1.2773;4.2447,.4992,.4106;5.2942,-.4184,1.0854;-.5366,.4214,-1.3206;-1.2329,-.247,-1.5182;-.2846,.2447,-.386;2.3683,-1.4659,1.8094;2.4663,-1.8967,2.6673;3.1823,-.9215,1.6751;.0524,-.0203,1.3632;.872,-.5274,1.5485;-.697,-.6234,1.5795;1.819,-.6675,-2.3285;.973,-.2515,-2.0532;2.5057,-.0742,-1.9621;.1668,2.6706,1.546;.3347,3.0301,2.425;-1.3601,2.0023,-.9316;.1207,1.69,1.639;-1.1739,2.9596,.248; 0.3376030 0.2279442 0.1797561 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.75D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 927 927 927 927 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23885723356 -1147.26631834790 -0.027461114340 -1147.26642380784 -0.000105459943 -1147.26644255978 -0.000018751939 -1147.26645278677 -0.000010226985 -1147.26645286557 -0.000000078805 -1147.26645289372 -0.000000028154 -1147.26645289414 -0.000000000418 -1147.26645289 8 1.143220634622e+03 -5.575166576738e+03 1.853614329397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3659.200S Thu Jul 18 20:28:28 2024 -19.12948 -19.12866 -19.12802 -19.12707 -19.12531 -19.12499 -19.12470 -19.12210 -19.11672 -19.11522 -19.11502 -19.11221 -19.11166 -19.11090 -19.10998 -1.02836 -1.02334 -1.02171 -1.01921 -1.01652 -1.01135 -1.00940 -1.00688 -1.00455 -1.00293 -0.99830 -0.99563 -0.99045 -0.98850 -0.98455 -0.54451 -0.54077 -0.53733 -0.53667 -0.53520 -0.53121 -0.53118 -0.52873 -0.52776 -0.52700 -0.52354 -0.52200 -0.51951 -0.51823 -0.51468 -0.44725 -0.44261 -0.43155 -0.42745 -0.41929 -0.41397 -0.40620 -0.39578 -0.39484 -0.39093 -0.38817 -0.38386 -0.37786 -0.37223 -0.36220 -0.33237 -0.33011 -0.32925 -0.32855 -0.32582 -0.32549 -0.32289 -0.32249 -0.32081 -0.31931 -0.31712 -0.31468 -0.31361 -0.31186 -0.31047 -0.00245 0.02077 0.03002 0.04291 0.04678 0.06160 0.07097 0.07467 0.07691 0.08767 0.09120 0.10112 0.10832 0.11308 0.11436 0.11663 0.12306 0.12862 0.13374 0.13763 0.13961 0.14376 0.14849 0.15631 0.15953 0.16168 0.16789 0.17213 0.17328 0.17960 0.18197 0.18382 0.18738 0.18904 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0.88449 0.88638 0.88935 0.89791 0.90567 0.91017 0.91445 0.91907 0.92114 0.92374 0.93114 0.93291 0.93905 0.94525 0.94826 0.95405 0.96044 0.96328 0.96830 0.97570 0.98067 0.98354 0.98655 0.99214 0.99791 1.00206 1.00336 1.00617 1.01481 1.01551 1.02719 1.02962 1.03598 1.03967 1.04494 1.04905 1.05392 1.05673 1.06101 1.06418 1.06864 1.07092 1.07308 1.07568 1.07932 1.08380 1.08919 1.09489 1.10043 1.10480 1.11182 1.11430 1.11989 1.12362 1.13162 1.13321 1.13840 1.14308 1.14805 1.15224 1.15735 1.15954 1.16602 1.16878 1.17263 1.17847 1.18931 1.19530 1.20737 1.21277 1.21815 1.22166 1.23100 1.23358 1.24208 1.25083 1.25599 1.26014 1.26578 1.27023 1.27651 1.28378 1.28821 1.29333 1.29766 1.30233 1.30937 1.31650 1.32306 1.33275 1.33763 1.34355 1.35259 1.35971 1.36578 1.37826 1.38237 1.38532 1.38917 1.40121 1.41542 1.41901 1.42723 1.43120 1.44317 1.45472 1.45574 1.45806 1.47205 1.47912 1.49666 1.49821 1.51257 1.52126 1.53165 1.53700 1.54133 1.55196 1.55703 1.56220 1.56693 1.56909 1.57177 1.58023 1.58471 1.58565 1.59032 1.60440 1.61297 1.61942 1.61983 1.64115 1.64643 1.65059 1.65621 1.66522 1.67770 1.69504 1.70976 1.72762 1.73070 1.74389 1.76749 1.78263 1.80419 1.81502 1.83313 1.84244 1.86177 1.87338 1.87481 1.88902 1.92482 1.93541 1.95191 1.97282 1.98140 1.99591 2.02460 2.04309 2.04970 2.05249 2.06111 2.08115 2.10137 2.11978 2.13459 2.15205 2.19377 2.21581 2.22488 2.22867 2.24897 2.25658 2.26224 2.28306 2.28725 2.31006 2.31888 2.33349 2.33831 2.34610 2.35393 2.37202 2.39947 2.44264 2.67829 2.71060 2.72291 2.73270 2.73630 2.73891 2.75127 2.76537 2.76634 2.78284 2.78844 2.80764 2.81108 2.82440 2.82770 2.83821 2.85585 2.87161 2.88206 2.88546 2.89203 2.91782 2.93370 2.95799 2.96640 3.00668 3.02615 3.03933 3.04632 3.06907 3.12186 3.12514 3.13422 3.15240 3.15888 3.16599 3.18106 3.18975 3.20024 3.20699 3.21260 3.21545 3.22899 3.23933 3.24984 3.25269 3.26621 3.27239 3.28276 3.29445 3.30432 3.31198 3.31708 3.32553 3.32985 3.33692 3.34365 3.35126 3.36185 3.37228 3.37703 3.38265 3.39316 3.39730 3.39934 3.40753 3.41042 3.41997 3.43051 3.43249 3.43797 3.44043 3.44853 3.45654 3.46109 3.46373 3.46999 3.47585 3.48085 3.49184 3.50080 3.50463 3.51044 3.51336 3.51692 3.52418 3.53213 3.53776 3.54691 3.55736 3.55777 3.56994 3.57771 3.58758 3.59920 3.60345 3.60999 3.61626 3.61985 3.62139 3.64932 3.65551 3.66437 3.68663 3.78666 3.80134 3.80400 3.83782 3.85281 3.86247 3.87034 3.88670 3.90610 3.92288 3.95566 3.98193 3.99478 4.00397 4.00622 4.00958 4.01837 4.02450 4.02742 4.03312 4.04289 4.04919 4.06237 4.09478 4.10472 4.12568 4.13289 4.13455 4.14524 4.15540 4.16374 4.17662 4.17998 4.19417 4.19845 4.20917 4.22430 4.22999 4.24103 4.24870 4.25616 4.26376 4.28622 4.30238 4.31020 4.31617 4.31857 4.32560 4.33293 4.33623 4.37182 4.37790 4.38196 4.39288 4.40378 4.41148 4.41524 4.42492 4.43978 4.46070 4.49976 4.63155 4.64286 4.64584 4.64863 4.65160 4.65524 4.66618 4.67664 4.68146 4.73676 4.75273 4.78055 4.79403 4.81406 4.82043 4.82557 4.84491 4.84848 4.85974 4.86248 4.86771 4.87968 4.89180 4.89916 4.91506 4.92720 4.93792 4.95406 4.95679 4.97011 5.02949 5.03412 5.03902 5.05162 5.05571 5.06159 5.07930 5.08732 5.09032 5.11521 5.14840 5.15171 5.15919 5.17118 5.17825 5.18686 5.20059 5.21003 5.21517 5.21727 5.22612 5.23264 5.24796 5.26645 5.26792 5.28199 5.28513 5.29012 5.29577 5.29714 5.29960 5.30942 5.31735 5.31950 5.33088 5.33271 5.33880 5.34736 5.35192 5.36073 5.36182 5.36951 5.37148 5.38407 5.38902 5.39474 5.40016 5.40797 5.41131 5.41244 5.41537 5.42461 5.42983 5.43616 5.44198 5.45112 5.45544 5.45712 5.46034 5.46825 5.47219 5.47607 5.48246 5.49149 5.49289 5.50198 5.50557 5.50812 5.51558 5.53825 5.55974 5.56619 5.56667 5.57192 5.57401 5.57746 5.58148 5.58308 5.58351 5.58622 5.58907 5.59738 5.60126 5.60755 5.61007 5.61542 5.62694 5.62921 5.63295 5.64181 5.65770 5.66134 5.67370 5.67854 5.69103 5.70023 5.70205 5.71066 5.71480 5.72957 5.74089 5.74916 5.76408 5.77006 5.79214 5.80244 5.80585 5.82324 5.86557 5.87078 5.87811 5.91708 5.93087 5.95972 5.96169 5.97189 5.99072 6.00760 6.02104 6.02934 6.93461 6.94029 6.95378 6.95947 6.96663 6.97437 6.98393 6.98685 6.99251 6.99396 7.00803 7.01185 7.01554 7.02117 7.02392 7.02976 7.03072 7.03649 7.04630 7.05037 7.06245 7.08100 7.08924 7.10270 7.12101 7.12456 7.13577 7.14299 7.14456 7.18821 14.37589 14.37982 14.38335 14.38558 14.38832 14.39165 14.39285 14.39399 14.39681 14.39795 14.40172 14.40487 14.40568 14.40711 14.41068 14.41375 14.41443 14.41521 14.41983 14.42189 14.42727 14.43175 14.43728 14.44068 14.44481 14.44689 14.45102 14.45241 14.45601 14.45737 14.46170 14.46331 14.46618 14.47392 14.47971 14.48404 14.48695 14.49087 14.49750 14.51036 14.51750 14.52067 14.53494 14.53811 14.58828 14.66237 14.66367 14.66496 14.67845 14.68063 14.68299 14.68578 14.69104 14.69344 14.69984 14.70625 14.70874 14.71662 14.72373 14.78301 15.05274 15.05769 15.05915 15.06151 15.06527 15.06645 15.07015 15.07792 15.07965 15.08233 15.08518 15.08618 15.09035 15.09180 15.09481 50.00960 50.02019 50.02409 50.02567 50.03232 50.03713 50.04691 50.05321 50.05621 50.06635 50.07867 50.08110 50.10503 50.11690 50.13838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.829253 0.492736 0.302520 -0.823252 0.299519 -0.743539 0.435433 0.528704 0.297828 -0.776877 0.292189 -0.836607 0.524818 -0.865411 0.432678 0.419014 -0.883699 0.454207 0.436543 -0.874670 0.439425 0.428131 -0.775887 0.303551 0.476181 -0.817735 0.507546 0.299126 -0.927636 0.479853 0.478591 -0.789762 0.296326 0.496168 -0.936770 0.477489 0.480271 -0.895116 0.447949 0.433693 -0.753217 0.319872 0.432742 0.451244 0.365085 -0.00000 2.3048 -0.2010 4.7180 5.2548 -63.4791 -103.8790 -112.1990 3.9901 6.5904 -7.8895 29.7066 -10.6933 -19.0133 3.9901 6.5904 -7.8895 1.4159 -78.9479 63.4529 -21.1834 -5.2171 -24.2513 47.9118 38.1723 33.0812 -26.8372 -2307.9036 -2363.4312 -1167.1670 -68.4369 -50.2145 127.7773 78.6524 75.4450 -40.2383 -1080.8637 -930.4879 -553.9296 -254.2029 86.0489 -42.4228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF287 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2664529 RMSD=6.566e-09 Dipole=0.4735247,-0.855911,1.821336 Quadrupole=3.6835021,10.7307215,-14.4142235,-15.0345672,-3.0755287,-6.2360663 PG=C01 [X(H30O15)] 0 1.3923002258 3.0250716143 -0.4920204089 0 -1.9864748055 3.7158825572 0.4960369385 0 -0.6085113498 5.4134219682 -0.0607668082 0 2.8875062227 -2.3498451826 -1.249674612 0 3.5772593326 -2.6835313007 -1.8372466296 0 3.4323573789 0.2765527609 -0.8069013389 0 3.1123643055 0.5945220547 0.0655261818 0 3.1241329016 -1.4065647048 -1.0678763963 0 2.8844085066 0.7518878347 -1.4449486327 0 -2.7679738067 3.1110733163 0.4741030216 0 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-3.1997313576 1.5526409435 0 0.0334675446 -0.0807112974 1.3549830839 0 0.062844598 -1.0492501295 1.5111563344 0 -0.8764978722 0.2083098406 1.6009610912 0 0.3754703499 -1.8029722283 -2.3980219977 0 0.2659678337 -0.875967474 -2.0926685465 0 1.2562619179 -2.0622653432 -2.0593355729 0 2.3503448458 1.2942291915 1.5251283658 0 2.7631442201 1.3251797085 2.3961571455 0 0.8977523 2.2766891842 -0.8916844499 0 1.5073148564 0.792117989 1.6228134195 0 1.8274014999 2.6113987066 0.2772182431