Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF100 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8336,-.287,-3.6897;.7759,-3.3432,-.688;1.1032,-1.2522,-.9172;-1.9061,1.6536,-2.2194;-1.9219,.7024,-1.9976;.7604,2.0634,-2.9635;1.1681,1.2128,-3.2589;-1.0091,1.8032,-2.5743;.9553,2.7022,-3.656;.7203,-4.1059,-.0759;-.0323,-4.6134,-.3948;.8176,-1.8348,-1.6524;-.1438,-1.6376,-1.7153;.6009,1.5655,3.5797;1.1268,2.1084,2.9829;-.2635,1.4763,3.1198;-.3259,-2.8564,2.1527;.0756,-3.3102,1.3818;.355,-2.2418,2.4664;1.6074,-.8559,2.9843;2.5327,-.9038,3.2443;1.2735,.0145,3.3127;-1.2935,2.8832,.1582;-1.5991,2.4429,-.6663;-.3177,2.8806,.0695;1.1725,-.0639,.4279;1.4388,-.3964,1.3157;.2156,.0308,.4986;-1.7239,1.2668,2.183;-2.4924,1.5985,2.6588;-1.5952,1.887,1.4109;-2.2198,-1.2273,1.0485;-2.0654,-.3494,1.4501;-1.5328,-1.8126,1.4411;1.4481,2.6401,-.3041;1.4818,1.7296,.0402;1.3021,2.5128,-1.2607;-1.8059,-1.0482,-1.5509;-2.4664,-1.6026,-1.9786;2.7715,-.2039,-3.4904;-1.9799,-1.124,-.5723;1.4881,-.8912,-2.9976; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520721/Gau-1738005.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520721/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF100/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF100 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 10 10 12 12 13 14 14 14 16 17 17 17 19 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 37 11 18 13 42 38 15 16 22 29 18 19 34 20 21 22 27 24 25 31 35 27 28 36 30 31 33 33 34 41 36 37 39 41 1.6965 0.9624 0.9816 0.9795 1.7909 0.9806 1.7961 0.9769 0.9762 1.769 1.8104 0.9884 1.8303 0.9621 1.8425 0.9621 1.7814 0.9834 1.7746 1.7712 0.963 0.9832 1.7115 1.7477 0.9805 0.9694 1.7471 1.9384 0.9624 0.9883 1.7389 0.9834 0.9798 1.6287 1.8208 0.9847 0.9642 1.8608 0.9628 0.9987 1.8072 0.9776 0.9842 1.6418 0.974 0.976 0.9626 0.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 40 12 5 5 8 7 7 7 8 8 9 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 25 3 3 3 27 27 28 16 16 16 30 30 31 33 33 34 25 25 36 5 5 5 13 13 39 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 26 8 24 24 8 9 37 9 37 37 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 27 28 36 28 36 36 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 104.6747 103.1172 104.4856 164.9701 104.2796 103.7649 95.2403 109.8778 105.8229 111.3948 116.3152 97.0319 116.3382 104.3574 100.6126 102.9316 95.9322 100.4032 149.8636 102.3348 98.1885 102.373 103.9648 101.5135 100.9681 105.0834 103.8385 103.7812 131.1327 120.0083 82.5261 106.1955 111.4438 93.0611 103.4429 108.2636 104.6215 117.5299 94.6844 119.2165 103.6159 117.9242 94.9036 111.1498 103.4311 118.8524 105.7192 110.9619 105.4337 105.0636 109.0193 109.2225 94.8481 94.2051 103.2774 111.0398 113.7873 107.7322 114.2659 103.2741 105.8236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 4 1 4 12 14 10 17 14 4 23 20 23 29 17 26 6 32 1 10 4 1 4 12 14 10 17 14 4 23 20 23 29 17 26 6 32 1 2 5 7 8 13 16 18 19 22 24 25 27 31 33 34 36 37 41 42 2 5 7 8 13 16 18 19 22 24 25 27 31 33 34 36 37 41 42 12 38 6 6 38 29 17 20 20 23 35 26 29 32 32 35 35 38 12 12 38 6 6 38 29 17 20 20 23 35 26 29 32 32 35 35 38 12 14 1 5 2 6 1 4 1 4 2 2 2 2 1 1 1 2 2 4 14 1 5 2 6 1 4 1 4 2 2 2 2 1 1 1 2 2 4 -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 -2 173.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4218 177.6366 175.7428 175.289 175.105 177.4198 176.3356 169.4158 176.922 171.9539 183.6092 178.3365 178.6626 180.6556 172.7202 172.4555 179.2075 175.4434 181.7456 176.8337 177.8249 188.0639 191.0313 179.3705 177.7596 174.5942 178.4269 171.9706 173.7964 168.7454 177.112 178.7448 179.9443 167.3934 188.0916 181.6493 183.7084 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 40 40 40 42 42 42 7 7 7 40 40 40 5 5 5 24 24 24 5 5 8 8 8 8 8 24 24 24 7 7 8 8 9 9 11 11 11 18 18 18 26 26 26 12 12 12 2 2 11 11 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 18 18 18 34 34 34 18 18 19 19 19 19 19 21 21 21 22 22 22 24 24 24 25 25 25 24 24 31 31 3 3 27 27 28 28 16 16 30 30 31 31 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 26 26 26 17 17 17 17 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 8 9 37 8 9 37 2 3 13 2 3 13 7 9 37 7 9 37 25 31 25 31 13 39 41 13 39 41 25 36 25 36 25 36 3 13 42 3 13 42 2 13 42 27 28 36 19 34 19 34 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 21 22 27 21 22 27 33 41 33 41 3 28 36 3 28 36 3 28 36 16 30 33 16 30 33 36 37 36 37 25 37 25 37 25 37 34 41 34 41 34 41 5 13 39 5 13 39 -154.7268 78.4276 -49.5291 -45.9869 -172.8325 59.2108 -166.3375 -50.7568 53.2992 -58.3082 57.2725 161.3285 23.5639 145.8874 -91.0075 127.7128 -109.9638 13.1414 89.9662 -19.0792 -15.3896 -124.4349 8.4366 -122.1085 120.0589 -89.6881 139.7668 21.9342 -128.486 -33.7222 -15.5347 79.2291 107.7327 -157.5035 143.3893 40.1416 -100.8192 37.9672 -65.2805 153.7587 -102.3305 -0.2927 104.3662 117.9637 9.9605 -88.3242 -66.2689 42.0707 -173.4491 -65.1096 162.0489 -65.5718 48.9352 65.0256 -162.5951 -48.0881 -34.5771 97.8022 -147.6908 -125.9503 65.2988 -46.2631 -20.1817 171.0673 59.5055 -121.1724 -7.8556 107.3643 134.9131 -111.77 3.4498 -56.3104 143.2358 54.6634 -163.7149 35.8312 -52.7411 -130.697 -13.6895 -20.9479 96.0596 -42.6462 57.0723 156.1006 89.0168 -171.2647 -72.2363 -162.9986 -63.2801 35.7483 138.792 -104.3906 14.0934 29.3726 146.19 -95.326 -83.1165 20.2777 28.0388 131.433 103.7673 9.6753 -99.0579 166.8501 7.9117 -86.1803 9.0829 -107.2814 -121.7698 121.8659 123.9995 7.6352 -19.5955 97.4415 -142.0749 -133.4886 -16.4516 104.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1289.5278580314 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 34 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00120 0.00199 0.00246 0.00266 0.00293 0.00336 0.00354 0.00383 0.00436 0.00469 0.00491 0.00516 0.00578 0.00637 0.00790 0.00832 0.00892 0.01030 0.01046 0.01135 0.01339 0.01571 0.01635 0.01934 0.01989 0.02254 0.02412 0.02581 0.02716 0.02873 0.03080 0.03224 0.03354 0.03477 0.03547 0.03717 0.03950 0.04001 0.04036 0.04130 0.04165 0.04307 0.04347 0.04573 0.04683 0.04800 0.04871 0.04930 0.05079 0.05103 0.05193 0.05208 0.05311 0.05474 0.05563 0.05659 0.05736 0.05824 0.05898 0.05915 0.06109 0.06217 0.06264 0.06319 0.06354 0.06369 0.06512 0.06635 0.06689 0.06819 0.06933 0.06988 0.07127 0.07159 0.07338 0.07477 0.07552 0.07626 0.07769 0.07978 0.08011 0.08146 0.08308 0.08602 0.08775 0.09147 0.09282 0.09915 0.10803 0.11241 0.12245 0.38827 0.41788 0.42284 0.45216 0.45434 0.46440 0.47351 0.47921 0.48154 0.48454 0.49048 0.49409 0.49666 0.49876 0.50275 0.50920 0.51189 0.51456 0.51676 0.53292 0.54811 0.54886 0.54934 0.54989 0.54991 0.55137 0.56490 0.58543 -7.11570408e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 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1.64402 2.09365 1.83583 1.72874 1.90404 1.72843 1.77509 2.40082 1.79496 1.80826 1.87630 1.83677 1.91910 1.81845 1.83691 1.83922 1.79752 2.21300 1.98507 1.48294 1.86465 2.12741 1.71773 1.79969 1.86282 1.89672 2.00849 1.73520 1.92011 1.81955 2.14611 1.75959 1.92845 2.01084 1.88322 1.84384 1.90605 1.88938 1.84770 1.92716 1.91896 1.56333 1.66126 1.81558 1.73052 2.06610 1.91394 2.10227 1.77092 1.85560 3.00828 3.15289 3.01547 3.15597 3.09007 3.12913 3.08616 3.07929 2.96404 3.08514 2.94483 3.16598 3.11328 3.12545 3.14646 3.10611 3.04329 3.10623 3.06213 3.12821 3.08711 3.06500 3.27309 3.37862 3.03307 3.12711 3.01694 3.20596 2.99474 3.00610 2.94345 3.15666 3.16448 3.10716 2.91479 3.25052 3.20331 3.16506 -2.63207 1.41146 -0.90077 -0.71670 -2.95635 1.01460 -2.95595 -0.85261 1.02697 -0.96652 1.13682 3.01640 0.32885 2.47966 -1.60992 2.22106 -1.91131 0.28229 1.64715 -0.32358 -0.23120 -2.20192 0.21200 -2.10317 2.05206 -1.56245 2.40558 0.27762 -2.29574 -0.72851 -0.35538 1.21185 1.81449 -2.90146 2.56967 0.74428 -1.62562 0.61670 -1.20869 2.70459 -1.87765 -0.05733 1.89525 2.13363 0.20187 -1.63495 -1.23546 0.64597 -3.14047 -1.25903 2.90970 -1.05578 0.96979 1.16155 -2.80393 -0.77837 -0.69246 1.62524 -2.63238 -2.85462 0.85355 -1.35921 -0.91625 2.79192 0.57916 -1.58774 0.52446 2.62926 2.66803 -1.50296 0.60185 -1.17772 2.70306 1.02262 -3.07410 0.80668 -0.87376 -2.22621 -0.13561 -0.30224 1.78836 -0.71599 1.10718 3.00442 1.57272 -2.88729 -0.99005 -2.69328 -0.87011 1.02713 2.42255 -1.71335 0.32198 0.49764 2.64493 -1.60292 -1.44532 0.36916 0.46541 2.27989 1.90486 0.26476 -1.86077 2.78231 0.11733 -1.52277 -0.17734 -2.25246 -2.27917 1.92889 2.00924 -0.06587 -0.16839 1.63052 -2.43874 -2.18495 -0.38604 1.82788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001278 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.556935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 10 10 12 12 13 14 14 14 16 17 17 17 19 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 37 11 18 13 42 38 15 16 22 29 18 19 34 20 21 22 27 24 25 31 35 27 28 36 30 31 33 33 34 41 36 37 39 41 1.7471 0.9652 0.9865 0.9843 1.7827 0.984 1.7857 0.9797 0.9791 1.7938 1.8107 0.9874 1.8345 0.965 1.8394 0.965 1.8183 0.9831 1.7581 1.7938 0.9651 0.9848 1.74 1.769 0.981 0.9771 1.7894 1.836 0.9648 0.9882 1.7762 0.9844 0.98 1.702 1.8665 0.9835 0.9675 1.8328 0.9657 0.9935 1.813 0.9803 0.9842 1.7016 0.9784 0.9789 0.965 0.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 40 12 5 5 8 7 7 7 8 8 9 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 25 3 3 3 27 27 28 16 16 16 30 30 31 33 33 34 25 25 36 5 5 5 13 13 39 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 26 8 24 24 8 9 37 9 37 37 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 27 28 36 28 36 36 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 110.2301 100.8758 105.1465 169.7803 105.5598 106.986 96.7708 109.4591 106.2119 108.9741 117.4498 94.1959 119.9564 105.1905 99.0475 109.0749 99.0332 101.7054 137.5563 102.8473 103.6086 107.499 105.2351 109.9347 104.1769 105.2457 105.3824 102.9838 126.7941 113.7349 84.9729 106.837 121.8875 98.42 103.1145 106.7192 108.6586 115.0817 99.4144 110.0361 104.2542 122.95 100.8037 110.504 115.2025 107.8975 105.6394 109.2028 108.2655 105.8668 110.4201 109.942 89.5845 95.1795 104.0228 99.1577 118.3638 109.6509 120.471 101.4624 106.3204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 4 1 4 12 14 10 17 14 4 23 20 23 29 17 26 6 32 1 10 4 1 4 12 14 10 17 14 4 23 20 23 29 17 26 6 32 2 5 7 8 13 16 18 19 22 24 25 27 31 33 34 36 37 41 42 2 5 7 8 13 16 18 19 22 24 25 27 31 33 34 36 37 41 12 38 6 6 38 29 17 20 20 23 35 26 29 32 32 35 35 38 12 12 38 6 6 38 29 17 20 20 23 35 26 29 32 32 35 35 38 14 1 5 2 6 1 4 1 4 2 2 2 2 1 1 1 2 2 4 14 1 5 2 6 1 4 1 4 2 2 2 2 1 1 1 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6502 172.7725 180.8132 177.0383 179.2995 176.8278 176.4185 169.825 176.7641 168.7323 181.3881 178.3835 179.0799 180.2919 177.9527 174.367 177.9684 175.4436 179.2234 176.8848 175.6071 187.5324 193.5748 173.7865 179.1679 172.8604 183.6829 171.583 172.2387 168.6506 180.8729 181.32 178.0284 167.0003 186.2397 183.5451 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 40 40 40 42 42 42 7 7 7 40 40 40 5 5 5 24 24 24 5 5 8 8 8 8 8 24 24 24 7 7 8 8 9 9 11 11 11 18 18 18 26 26 26 12 12 12 2 2 11 11 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 18 18 18 34 34 34 18 18 19 19 19 19 19 21 21 21 22 22 22 24 24 24 25 25 25 24 24 31 31 3 3 27 27 28 28 16 16 30 30 31 31 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 6 6 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 26 26 26 17 17 17 17 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 8 9 37 8 9 37 2 3 13 2 3 13 7 9 37 7 9 37 25 31 25 31 13 39 41 13 39 41 25 36 25 36 25 36 3 13 42 3 13 42 2 13 42 27 28 36 19 34 19 34 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 21 22 27 21 22 27 33 41 33 41 3 28 36 3 28 36 3 28 36 16 30 33 16 30 33 36 37 36 37 25 37 25 37 25 37 34 41 34 41 34 41 5 13 39 5 13 -150.8254 80.8737 -51.6217 -41.0849 -169.3859 58.1187 -169.3645 -48.8426 58.8528 -55.3942 65.1278 172.8232 18.8533 142.0729 -92.2512 127.2801 -109.5003 16.1756 94.3601 -18.5328 -13.2617 -126.1546 12.1558 -120.5141 117.5802 -89.5154 137.8147 15.9089 -131.5407 -41.7335 -20.3588 69.4484 103.9399 -166.2529 147.2246 42.6338 -93.1475 35.3468 -69.2439 154.9748 -107.6327 -3.335 108.5366 122.2883 11.6066 -93.6244 -70.8043 36.9889 -179.953 -72.1597 166.7071 -60.501 55.5678 66.5417 -160.6664 -44.5976 -39.6887 93.1032 -150.828 -163.5411 48.9223 -77.8537 -52.5003 159.9631 33.1871 -91.0084 30.0043 150.6114 152.8583 -86.129 34.4781 -67.4746 154.8766 58.5919 -176.1273 46.224 -50.0608 -127.538 -7.7516 -17.3034 102.483 -41.0201 63.4357 172.1214 90.1131 -165.431 -56.7454 -154.3089 -49.8531 58.8326 138.8034 -98.1619 18.4471 28.5257 151.5604 -91.8306 -82.8047 21.1558 26.6566 130.617 109.1365 15.1662 -106.5966 159.433 6.7259 -87.2445 -10.167 -129.0601 -130.602 110.5049 115.1106 -3.7825 -9.651 93.4188 -139.7109 -125.1887 -22.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0450499263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8336,-.287,-3.6897;.7759,-3.3432,-.688;1.1032,-1.2522,-.9172;-1.9061,1.6536,-2.2194;-1.9219,.7024,-1.9976;.7604,2.0634,-2.9635;1.1681,1.2128,-3.2589;-1.0091,1.8032,-2.5743;.9553,2.7022,-3.656;.7203,-4.1059,-.0759;-.0323,-4.6134,-.3948;.8176,-1.8348,-1.6524;-.1438,-1.6376,-1.7153;.6009,1.5655,3.5797;1.1268,2.1084,2.9829;-.2635,1.4763,3.1198;-.3259,-2.8564,2.1527;.0756,-3.3102,1.3818;.355,-2.2418,2.4664;1.6074,-.8559,2.9843;2.5327,-.9038,3.2443;1.2735,.0145,3.3127;-1.2935,2.8832,.1582;-1.5991,2.4429,-.6663;-.3177,2.8806,.0695;1.1725,-.0639,.4279;1.4388,-.3964,1.3157;.2156,.0308,.4986;-1.7239,1.2668,2.183;-2.4924,1.5985,2.6588;-1.5952,1.887,1.4109;-2.2198,-1.2273,1.0485;-2.0654,-.3494,1.4501;-1.5327,-1.8126,1.4411;1.4481,2.6401,-.3041;1.4818,1.7296,.0402;1.3021,2.5128,-1.2607;-1.8059,-1.0482,-1.5509;-2.4664,-1.6026,-1.9786;2.7715,-.2039,-3.4904;-1.9799,-1.124,-.5723;1.4881,-.8912,-2.9976; 0.000000 4.412447 0.000000 3.025298 2.128830 0.000000 4.462449 5.874292 4.381327 0.000000 4.236308 5.035920 3.760242 0.976912 0.000000 2.683959 5.865960 3.911302 2.798488 3.159100 0.000000 1.696456 5.246003 3.400624 3.274970 3.376312 0.988433 0.000000 3.700595 5.764600 4.067420 0.976179 1.541986 1.830336 2.357417 0.000000 3.115715 6.737052 4.812514 3.369091 3.876575 0.962084 1.556017 2.415992 0.000000 5.374346 0.979520 2.999632 6.683174 5.813235 6.811741 6.214540 6.644594 7.695587 0.000000 5.749415 1.533789 3.586028 6.790850 5.864870 7.197597 6.602123 6.846685 8.070172 0.962118 0.000000 2.752917 1.790899 0.980609 4.461943 3.749822 4.113113 3.462825 4.173931 4.961546 2.766410 3.166160 0.000000 3.103665 2.193285 1.529945 3.767237 2.952436 4.009085 3.496919 3.650476 4.879330 3.086566 3.257504 0.983424 0.000000 7.602397 6.506935 5.330474 6.318483 6.181972 6.564043 6.871134 6.365579 7.332990 6.748535 7.374086 6.243761 6.233178 0.000000 7.124754 6.581713 5.148292 6.039018 6.006447 5.957863 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0.3449847 0.2765247 0.2175524 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 5.90093250e-01 8.12046794e-01 -1.19811051e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000641051 0.000149658 -0.002580982 0.000519764 0.002904416 -0.002528306 0.000693699 0.001105144 0.001442577 -0.002563169 0.001981601 -0.000055788 -0.000165158 -0.003511637 0.000423336 -0.001655813 0.001101164 0.002686545 0.000411278 -0.000532684 -0.000577301 0.003034574 0.000683257 -0.001149042 0.000514549 0.002044472 -0.002301525 0.001626278 -0.001284326 0.002545392 -0.002185683 -0.002778838 -0.001000736 0.001096236 -0.001187410 -0.001373997 -0.001457097 0.000278652 -0.000243808 0.000445576 -0.000218009 0.002816217 0.002128680 0.002330490 -0.001305194 -0.002579634 -0.000405378 -0.001116216 -0.002197007 -0.001190768 0.001300812 0.000969615 -0.000991484 -0.001490098 0.003268085 0.002947576 0.001760765 -0.001863657 -0.002608687 -0.000588770 0.002477057 -0.000874604 0.001134427 0.000030777 0.000638230 0.000616895 -0.000986258 0.002054275 0.000512389 -0.000783739 -0.000345606 -0.001457868 0.002016121 0.000591976 -0.000227690 0.001974320 0.001113004 -0.001512577 0.000242682 -0.000764782 0.000396214 -0.003795407 0.000602288 0.000301566 0.000939820 -0.002203473 -0.000079047 -0.002224177 0.000702005 0.001479751 -0.000395519 0.000070786 0.000420537 -0.001278785 -0.000696200 -0.000277744 0.000086018 0.002722519 0.001490202 0.000554382 -0.001108242 0.000859653 0.000824626 0.003135382 0.001642987 0.000388108 -0.003713347 0.001506902 -0.000584529 -0.000230454 -0.003317474 0.001283851 0.001532154 -0.001034710 -0.001959288 -0.001495965 -0.001463318 0.003522830 0.000121306 -0.000175735 -0.000231495 -0.000397318 0.000174291 -0.001501460 -0.002271142 0.002346469 0.003795407 0.001638363 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74304736187 -1070.74304790908 -0.000000547217 -1070.74304790152 0.000000007565 -1070.74304791993 -0.000000018412 -1070.74304791997 -0.000000000045 -1070.74304792008 -0.000000000103 -1070.74304792 6 1.067088679828e+03 -5.083840656561e+03 1.669319848983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36998.300S Tue Nov 5 05:20:02 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.729517 0.417305 0.348617 -0.780669 0.409882 -0.781617 0.442622 0.381938 0.333961 -0.726292 0.305740 -0.745736 0.392678 -0.675826 0.294732 0.404557 -0.776005 0.402833 0.381174 -0.814822 0.341496 0.429754 -0.853814 0.420451 0.393944 -0.744363 0.471627 0.352473 -0.813696 0.330379 0.492577 -0.824551 0.393988 0.419202 -0.736103 0.347013 0.383443 -0.792805 0.330923 0.311035 0.449155 0.412322 -0.00000 -19.13065 -19.12975 -19.12871 -19.12783 -19.12716 -19.12485 -19.12362 -19.12191 -19.12065 -19.11281 -19.11120 -19.11091 -19.11086 -19.11080 -1.03118 -1.02451 -1.02197 -1.01987 -1.01603 -1.01423 -1.01064 -1.00625 -1.00420 -0.99930 -0.99681 -0.99469 -0.98805 -0.98693 -0.54630 -0.53971 -0.53914 -0.53707 -0.53495 -0.53215 -0.52984 -0.52777 -0.52707 -0.52567 -0.52454 -0.52267 -0.52036 -0.51746 -0.44155 -0.43641 -0.43110 -0.42969 -0.42064 -0.40861 -0.40094 -0.39700 -0.39421 -0.39158 -0.38626 -0.37720 -0.37539 -0.36574 -0.33321 -0.32942 -0.32852 -0.32757 -0.32706 -0.32408 -0.32280 -0.32182 -0.31824 -0.31732 -0.31566 -0.31209 -0.31200 -0.31147 -0.00276 0.02494 0.03409 0.04178 0.06268 0.06399 0.06872 0.07136 0.08470 0.09755 0.10111 0.10641 0.11158 0.11277 0.11857 0.12355 0.12712 0.13415 0.14037 0.14395 0.14749 0.15302 0.15914 0.16151 0.16560 0.16826 0.17195 0.17411 0.18311 0.18417 0.19012 0.19264 0.19531 0.20116 0.20486 0.20631 0.21615 0.22093 0.22340 0.22465 0.23462 0.23616 0.23673 0.24230 0.25112 0.25250 0.25496 0.25850 0.26063 0.26838 0.26949 0.27504 0.27636 0.27919 0.28099 0.28295 0.28612 0.29122 0.29628 0.29892 0.29972 0.30559 0.30614 0.30939 0.31995 0.32203 0.32906 0.34973 0.35950 0.37232 0.38456 0.39275 0.40883 0.41961 0.43740 0.44608 0.46064 0.46801 0.48005 0.48182 0.48933 0.50075 0.50405 0.50858 0.51666 0.52097 0.53425 0.54151 0.55777 0.56736 0.57036 0.57433 0.57757 0.58818 0.59424 0.59986 0.60357 0.60993 0.62340 0.62739 0.63114 0.64159 0.64665 0.65846 0.66684 0.67276 0.67494 0.68737 0.69386 0.69952 0.72433 0.73537 0.94211 0.95707 0.95946 0.96868 0.97185 0.97346 0.97869 0.99615 1.00136 1.00522 1.01310 1.01665 1.02214 1.03141 1.03486 1.04218 1.04401 1.04875 1.05615 1.06375 1.07472 1.08379 1.08528 1.08701 1.09143 1.09829 1.10376 1.10599 1.11198 1.11531 1.11802 1.12209 1.12803 1.13794 1.14594 1.14840 1.15530 1.16518 1.18345 1.19065 1.20745 1.22426 1.23461 1.24786 1.25054 1.26021 1.26492 1.27493 1.28622 1.28940 1.30342 1.31165 1.31786 1.32223 1.32471 1.33453 1.33974 1.34302 1.35353 1.36430 1.36641 1.37562 1.38121 1.38784 1.39555 1.39798 1.40402 1.43009 1.43739 1.43823 1.44719 1.45249 1.46460 1.46491 1.48713 1.49366 1.50122 1.51924 1.52771 1.54496 1.55822 1.56507 1.57783 1.58162 1.58531 1.59463 1.60557 1.60711 1.62284 1.62963 1.63119 1.64331 1.65591 1.66368 1.66615 1.69018 1.70397 1.71821 1.71920 1.73238 1.74127 1.76026 1.76138 1.76988 1.78349 1.80406 1.81486 1.81962 1.83419 1.85981 1.87212 1.88997 2.02109 2.02481 2.03188 2.04329 2.04904 2.04959 2.06098 2.16888 2.20456 2.24167 2.25668 2.27221 2.29166 2.30551 2.31099 2.32048 2.32625 2.33505 2.35014 2.36227 2.37714 2.39311 2.41081 2.42494 2.44538 2.45447 2.48300 2.55769 2.57291 2.57914 2.58280 2.59079 2.59927 2.60277 2.63082 2.67781 2.69542 2.69932 2.71029 2.72055 2.72742 2.73592 2.74208 2.74997 2.76491 2.77420 2.78115 2.78912 2.79942 2.82076 2.83045 2.83777 2.85216 2.86552 2.88557 2.90797 3.06805 3.07143 3.07601 3.08147 3.08838 3.09351 3.09855 3.10218 3.10782 3.11331 3.11458 3.12109 3.12426 3.12860 3.13737 3.14414 3.14663 3.15003 3.15164 3.15341 3.16222 3.16829 3.17378 3.17529 3.17722 3.18796 3.19506 3.20690 3.29231 3.30102 3.30621 3.31220 3.31474 3.32006 3.32701 3.33459 3.34184 3.34650 3.34854 3.37314 3.38563 3.40091 3.67722 3.69281 3.70371 3.71101 3.71788 3.72232 3.73277 3.73746 3.74055 3.74334 3.75151 3.75858 3.79169 3.80422 3.90168 3.90957 3.91289 3.92137 3.92550 3.93027 3.93710 3.94891 3.95153 3.95624 3.96033 3.96904 3.97414 3.99104 4.99887 5.00856 5.01552 5.02187 5.03018 5.03657 5.03889 5.04548 5.05116 5.06338 5.07789 5.09067 5.17954 5.23250 5.36906 5.37702 5.39478 5.40065 5.40802 5.42468 5.45363 5.46136 5.47472 5.48175 5.48514 5.49308 5.51594 5.55127 5.65293 5.65694 5.67030 5.67651 5.67734 5.68014 5.68167 5.68934 5.69218 5.73320 5.75069 5.75695 5.77561 5.78738 49.87851 49.87963 49.89376 49.91077 49.91961 49.92226 49.92617 49.93102 49.93599 49.94297 49.94712 49.95904 49.96301 49.97758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.736903 0.407012 0.372286 -0.791767 0.418057 -0.768680 0.428943 0.381399 0.340984 -0.737179 0.312239 -0.755785 0.399304 -0.720915 0.309566 0.423704 -0.775756 0.398787 0.382408 -0.789326 0.350055 0.418808 -0.833389 0.409179 0.382036 -0.729849 0.456343 0.344992 -0.800082 0.329576 0.477319 -0.808165 0.403128 0.398717 -0.760674 0.370191 0.386890 -0.785078 0.338856 0.315349 0.429745 0.407676 -0.00000 2.33756068e-01 3.42124153e-01 -1.05694774e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5941 0.8696 -2.6865 2.8856 -105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937 -6.2555 -6.7099 12.9655 19.4894 4.1071 6.1937 118.3378 19.7562 -25.4058 -34.0120 -56.0593 -89.7803 -29.1797 38.1794 44.7242 9.7446 -3203.5499 -2385.4457 -1058.1831 -120.2603 -58.0903 215.5393 192.0570 114.8007 -19.5608 -1016.4604 -594.8555 -516.3573 -0.0998 -33.2309 178.4340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7430479 3.341E-9 1.336E-5 7.2805212,-12.020698,4.7401767,5.318313,2.8846677,12.7911207 C01[X(H28O14)] 1.1166433 -0.07766 -0.1894891 -0.000002445 0.000003251 0.000005973 -0.000007058 -0.000015364 0.000000604 0.000006916 0.000034879 -0.000043523 0.000004556 -0.000008471 -0.000000330 0.000003821 0.000007455 -0.000003432 -0.000000523 0.000000838 -0.000000770 0.000003550 -0.000000139 -0.000000836 0.000000580 -0.000004509 -0.000000196 0.000011508 -0.000006634 0.000003776 -0.000004986 0.000007341 0.000015982 -0.000003378 0.000005447 -0.000008357 -0.000030931 -0.000015470 0.000023353 0.000035727 -0.000004608 -0.000003749 -0.000007272 0.000025611 -0.000022005 -0.000003543 -0.000013575 0.000003213 0.000004827 -0.000005679 0.000019418 0.000006217 -0.000005219 -0.000010661 -0.000006843 0.000004901 0.000005679 0.000001839 0.000004957 0.000002703 -0.000019156 0.000021473 0.000025858 0.000001325 -0.000005685 -0.000002513 0.000000331 -0.000022417 -0.000008265 -0.000027558 -0.000008080 -0.000013743 0.000011776 0.000009904 0.000017794 0.000020051 -0.000000222 -0.000004137 -0.000020353 -0.000036840 0.000023264 -0.000005554 0.000002672 -0.000012457 0.000015987 0.000010246 0.000008472 -0.000017270 0.000017884 -0.000001443 0.000009331 -0.000006524 0.000009471 0.000005371 -0.000003390 -0.000013502 -0.000020719 -0.000013899 -0.000030490 0.000004927 0.000027905 0.000005617 0.000005923 -0.000010928 0.000013219 0.000016212 -0.000010860 0.000004200 -0.000001843 0.000012927 -0.000013531 0.000003073 -0.000000112 -0.000006536 -0.000002004 0.000019678 -0.000012302 0.000008886 -0.000004956 0.000000284 -0.000000349 -0.000008673 0.000006458 -0.000010098 0.000004924 0.000015555 0.000009151 -0.000010037 0.000001887 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8338,-.4194,-3.7905;.8066,-3.2266,-.762;.9361,-1.0666,-.8838;-1.8239,1.5857,-2.2579;-1.8915,.6357,-2.0286;.7772,2.0295,-3.2183;1.2032,1.183,-3.4958;-.9386,1.6962,-2.6612;.8949,2.6439,-3.9531;.8649,-4.014,-.1743;.218,-4.6389,-.524;.7066,-1.6705,-1.626;-.2655,-1.552,-1.7117;.2501,1.1336,4.1002;.7597,1.9525,4.1364;-.4349,1.2854,3.4092;-.1682,-2.8455,2.1489;.2134,-3.2778,1.3553;.52,-2.2255,2.4598;1.6668,-.8762,2.9447;2.5565,-.9754,3.3045;1.2324,-.1481,3.4523;-1.1441,2.9529,.0549;-1.4745,2.4685,-.7359;-.1736,2.9641,-.0807;1.0446,.109,.456;1.3815,-.2562,1.3048;.1015,.2535,.6165;-1.6998,1.3864,2.1765;-2.5176,1.7299,2.5584;-1.4938,1.9797,1.4067;-2.1602,-1.18,1.175;-1.9943,-.2862,1.542;-1.4424,-1.7533,1.5279;1.5905,2.6394,-.5971;1.5392,1.7519,-.1886;1.3788,2.4795,-1.5394;-1.989,-1.0969,-1.5114;-2.6874,-1.6482,-1.8849;2.7891,-.4326,-3.6536;-2.0927,-1.1455,-.5249;1.4567,-.9119,-3.0235; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF100 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8338,-.4194,-3.7905;.8066,-3.2266,-.762;.9361,-1.0666,-.8838;-1.8239,1.5857,-2.2579;-1.8915,.6357,-2.0286;.7772,2.0295,-3.2183;1.2032,1.183,-3.4958;-.9386,1.6962,-2.6612;.8949,2.6439,-3.9531;.8649,-4.014,-.1743;.218,-4.6389,-.524;.7066,-1.6705,-1.626;-.2655,-1.552,-1.7117;.2501,1.1336,4.1002;.7597,1.9525,4.1364;-.4349,1.2854,3.4092;-.1682,-2.8455,2.1489;.2134,-3.2778,1.3553;.52,-2.2256,2.4598;1.6668,-.8762,2.9447;2.5566,-.9754,3.3045;1.2324,-.1481,3.4523;-1.1441,2.9529,.0549;-1.4745,2.4685,-.7359;-.1736,2.9641,-.0807;1.0446,.109,.456;1.3815,-.2562,1.3048;.1015,.2535,.6165;-1.6998,1.3864,2.1765;-2.5176,1.7299,2.5584;-1.4938,1.9797,1.4067;-2.1602,-1.18,1.175;-1.9943,-.2862,1.542;-1.4424,-1.7533,1.5279;1.5905,2.6394,-.5971;1.5392,1.7519,-.1886;1.3788,2.4795,-1.5394;-1.989,-1.0969,-1.5114;-2.6874,-1.6482,-1.8849;2.7891,-.4325,-3.6536;-2.0927,-1.1455,-.5249;1.4567,-.9119,-3.0235; Optimization 14H2O CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF100/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 10 10 12 12 13 14 14 14 16 17 17 17 19 20 20 20 23 23 23 25 26 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 37 11 18 13 42 38 15 16 22 29 18 19 34 20 21 22 27 24 25 31 35 27 28 36 30 31 33 33 34 41 36 37 39 41 1.7471 0.9652 0.9865 0.9843 1.7827 0.984 1.7857 0.9797 0.9791 1.7938 1.8107 0.9874 1.8345 0.965 1.8394 0.965 1.8183 0.9831 1.7581 1.7938 0.9651 0.9848 1.74 1.769 0.981 0.9771 1.7894 1.836 0.9648 0.9882 1.7762 0.9844 0.98 1.702 1.8665 0.9835 0.9675 1.8328 0.9657 0.9935 1.813 0.9803 0.9842 1.7016 0.9784 0.9789 0.965 0.9931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 40 12 5 5 8 7 7 7 8 8 9 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 25 3 3 3 27 27 28 16 16 16 30 30 31 33 33 34 25 25 36 5 5 5 13 13 39 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 26 8 24 24 8 9 37 9 37 37 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 31 27 28 36 28 36 36 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 110.2301 100.8758 105.1465 169.7803 105.5598 106.986 96.7708 109.4591 106.2119 108.9741 117.4498 94.1959 119.9564 105.1905 99.0475 109.0749 99.0332 101.7054 137.5563 102.8473 103.6086 107.499 105.2351 109.9347 104.1769 105.2457 105.3824 102.9838 126.7941 113.7349 84.9729 106.837 121.8875 98.42 103.1145 106.7192 108.6586 115.0817 99.4144 110.0361 104.2542 122.95 100.8037 110.504 115.2025 107.8975 105.6394 109.2028 108.2655 105.8668 110.4201 109.942 89.5845 95.1795 104.0228 99.1577 118.3638 109.6509 120.471 101.4624 106.3204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 10 4 1 4 12 14 10 17 14 4 23 20 23 29 17 26 6 32 1 10 4 1 4 12 14 10 17 14 4 23 20 23 29 17 26 6 32 1 2 5 7 8 13 16 18 19 22 24 25 27 31 33 34 36 37 41 42 2 5 7 8 13 16 18 19 22 24 25 27 31 33 34 36 37 41 42 12 38 6 6 38 29 17 20 20 23 35 26 29 32 32 35 35 38 12 12 38 6 6 38 29 17 20 20 23 35 26 29 32 32 35 35 38 12 14 1 5 2 6 1 4 1 4 2 2 2 2 1 1 1 2 2 4 14 1 5 2 6 1 4 1 4 2 2 2 2 1 1 1 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6502 172.7725 180.8132 177.0383 179.2995 176.8278 176.4185 169.825 176.7641 168.7323 181.3881 178.3835 179.0799 180.2919 177.9527 174.367 177.9684 175.4436 179.2234 176.8848 175.6071 187.5324 193.5748 173.7865 179.1679 172.8604 183.6829 171.583 172.2387 168.6506 180.8729 181.32 178.0284 167.0003 186.2397 183.5451 181.338 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 40 40 40 42 42 42 7 7 7 40 40 40 5 5 5 24 24 24 5 5 8 8 8 8 8 24 24 24 7 7 8 8 9 9 11 11 11 18 18 18 26 26 26 12 12 12 2 2 11 11 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 18 18 18 34 34 34 18 18 19 19 19 19 19 21 21 21 22 22 22 24 24 24 25 25 25 24 24 31 31 3 3 27 27 28 28 16 16 30 30 31 31 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 23 23 23 23 38 38 38 38 38 38 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 26 26 26 17 17 17 17 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 8 9 37 8 9 37 2 3 13 2 3 13 7 9 37 7 9 37 25 31 25 31 13 39 41 13 39 41 25 36 25 36 25 36 3 13 42 3 13 42 2 13 42 27 28 36 19 34 19 34 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 21 22 27 21 22 27 33 41 33 41 3 28 36 3 28 36 3 28 36 16 30 33 16 30 33 36 37 36 37 25 37 25 37 25 37 34 41 34 41 34 41 5 13 39 5 13 39 -150.8254 80.8737 -51.6217 -41.0849 -169.3859 58.1187 -169.3645 -48.8426 58.8528 -55.3942 65.1278 172.8232 18.8533 142.0729 -92.2512 127.2801 -109.5003 16.1756 94.3601 -18.5328 -13.2617 -126.1546 12.1558 -120.5141 117.5802 -89.5154 137.8147 15.9089 -131.5407 -41.7335 -20.3588 69.4484 103.9399 -166.2529 147.2246 42.6338 -93.1475 35.3468 -69.2439 154.9748 -107.6327 -3.335 108.5366 122.2883 11.6066 -93.6244 -70.8043 36.9889 -179.953 -72.1597 166.7071 -60.501 55.5678 66.5417 -160.6664 -44.5976 -39.6887 93.1032 -150.828 -163.5411 48.9223 -77.8537 -52.5003 159.9631 33.1871 -91.0084 30.0043 150.6114 152.8583 -86.129 34.4781 -67.4746 154.8766 58.5919 -176.1273 46.224 -50.0608 -127.538 -7.7516 -17.3034 102.483 -41.0201 63.4357 172.1214 90.1131 -165.431 -56.7454 -154.3089 -49.8531 58.8326 138.8034 -98.1619 18.4471 28.5257 151.5604 -91.8306 -82.8047 21.1558 26.6566 130.617 109.1365 15.1662 -106.5966 159.433 6.7259 -87.2445 -10.167 -129.0601 -130.602 110.5049 115.1106 -3.7825 -9.651 93.4188 -139.7109 -125.1887 -22.1189 104.7514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00022 0.00056 0.00066 0.00076 0.00085 0.00106 0.00123 0.00130 0.00155 0.00181 0.00194 0.00227 0.00239 0.00263 0.00264 0.00281 0.00300 0.00320 0.00325 0.00360 0.00374 0.00434 0.00480 0.00490 0.00512 0.00539 0.00556 0.00624 0.00638 0.00650 0.00679 0.00706 0.00751 0.00764 0.00782 0.00832 0.00865 0.00905 0.00930 0.00961 0.00968 0.01007 0.01012 0.01041 0.01060 0.01080 0.01096 0.01145 0.01160 0.01194 0.01208 0.01248 0.01284 0.01311 0.01356 0.01360 0.01395 0.01417 0.01450 0.01473 0.01499 0.01510 0.01530 0.01540 0.01587 0.01617 0.01650 0.01686 0.01816 0.01858 0.01896 0.01944 0.01986 0.02005 0.02090 0.02141 0.02553 0.03859 0.04054 0.04100 0.04399 0.04488 0.04676 0.04935 0.05121 0.05291 0.05350 0.05399 0.05508 0.05760 0.06361 0.33074 0.34598 0.36654 0.37356 0.39500 0.40573 0.41872 0.42553 0.43110 0.43463 0.44163 0.44311 0.44547 0.44756 0.45310 0.45430 0.46131 0.46604 0.46838 0.46916 0.52267 0.52538 0.52604 0.52637 0.52681 0.52699 0.52702 0.52831 Angle between quadratic step and forces= 81.28 degrees. 1 2 3 0.00098502 0.00000201 0.00000000 0.00000142 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.30159 1.82389 1.86417 1.86001 3.36878 1.85953 3.37449 1.85128 1.85023 3.38979 3.42176 1.86590 3.46672 1.82364 3.47587 1.82363 3.43607 1.85773 3.32228 3.38980 1.82385 1.86098 3.28806 3.34301 1.85379 1.84643 3.38151 3.46963 1.82321 1.86736 3.35655 1.86028 1.85191 3.21626 3.52725 1.85864 1.82840 3.46358 1.82496 1.87748 3.42615 1.85249 1.85980 3.21557 1.84884 1.84992 1.82365 1.87660 1.92388 1.76062 1.83515 2.96322 1.84237 1.86726 1.68897 1.91042 1.85375 1.90196 2.04989 1.64403 2.09363 1.83592 1.72871 1.90372 1.72846 1.77509 2.40081 1.79502 1.80831 1.87621 1.83670 1.91872 1.81823 1.83688 1.83927 1.79741 2.21297 1.98505 1.48306 1.86466 2.12734 1.71775 1.79969 1.86260 1.89645 2.00856 1.73511 1.92049 1.81958 2.14588 1.75936 1.92866 2.01066 1.88317 1.84375 1.90595 1.88959 1.84772 1.92719 1.91885 1.56354 1.66119 1.81554 1.73063 2.06584 1.91377 2.10262 1.77085 1.85564 3.00811 3.15294 3.01545 3.15579 3.08990 3.12937 3.08623 3.07908 2.96401 3.08512 2.94493 3.16582 3.11338 3.12553 3.14669 3.10586 3.04328 3.10613 3.06207 3.12804 3.08722 3.06492 3.27306 3.37852 3.03315 3.12707 3.01698 3.20587 2.99469 3.00613 2.94351 3.15683 3.16463 3.10718 2.91471 3.25050 3.20347 3.16495 -2.63240 1.41151 -0.90097 -0.71707 -2.95634 1.01436 -2.95597 -0.85246 1.02718 -0.96681 1.13669 3.01633 0.32905 2.47964 -1.61009 2.22146 -1.91114 0.28232 1.64690 -0.32346 -0.23146 -2.20181 0.21216 -2.10337 2.05216 -1.56234 2.40532 0.27766 -2.29582 -0.72839 -0.35533 1.21210 1.81409 -2.90166 2.56955 0.74410 -1.62573 0.61692 -1.20853 2.70482 -1.87854 -0.05821 1.89432 2.13433 0.20257 -1.63405 -1.23577 0.64558 -3.14077 -1.25943 2.90959 -1.05594 0.96984 1.16137 -2.80416 -0.77838 -0.69270 1.62496 -2.63245 -2.85433 0.85386 -1.35880 -0.91630 2.79188 0.57922 -1.58840 0.52367 2.62866 2.66788 -1.50323 0.60176 -1.17765 2.70311 1.02262 -3.07400 0.80676 -0.87373 -2.22596 -0.13529 -0.30200 1.78867 -0.71594 1.10716 3.00408 1.57277 -2.88732 -0.99039 -2.69320 -0.87010 1.02682 2.42258 -1.71325 0.32196 0.49787 2.64523 -1.60275 -1.44521 0.36924 0.46525 2.27970 1.90479 0.26470 -1.86046 2.78263 0.11739 -1.52270 -0.17745 -2.25252 -2.27944 1.92867 2.00906 -0.06602 -0.16844 1.63047 -2.43842 -2.18495 -0.38605 1.82826 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00022 -0.00001 -0.00034 -0.00001 -0.00003 0.00009 -0.00066 0.00000 0.00021 -0.00001 -0.00050 0.00000 -0.00054 -0.00007 -0.00041 0.00034 -0.00003 -0.00006 0.00015 0.00021 -0.00001 0.00002 0.00010 -0.00046 0.00000 -0.00007 0.00071 -0.00005 0.00000 0.00009 0.00099 -0.00007 -0.00004 0.00109 -0.00002 -0.00001 0.00016 0.00006 0.00005 -0.00030 -0.00009 0.00004 -0.00000 0.00006 -0.00026 -0.00016 -0.00008 0.00020 -0.00006 -0.00048 0.00026 0.00100 -0.00002 -0.00119 0.00141 0.00002 -0.00118 -0.00012 0.00031 0.00100 0.00084 -0.00013 -0.00050 -0.00006 -0.00054 0.00048 0.00010 -0.00025 0.00008 0.00006 -0.00017 0.00013 0.00000 0.00040 -0.00040 0.00009 -0.00026 0.00007 -0.00000 0.00055 0.00061 0.00097 0.00129 -0.00289 -0.00002 0.00132 -0.00045 -0.00063 0.00019 0.00029 0.00023 0.00068 -0.00074 -0.00003 0.00011 0.00009 -0.00045 -0.00009 0.00014 0.00012 0.00152 0.00037 -0.00225 0.00029 -0.00008 0.00022 -0.00033 0.00019 -0.00030 0.00054 -0.00006 0.00017 0.00026 -0.00008 0.00018 0.00000 0.00034 -0.00013 -0.00014 -0.00043 0.00113 0.00038 0.00007 -0.00033 0.00031 -0.00064 -0.00033 0.00021 0.00015 -0.00003 0.00010 -0.00005 -0.00038 0.00001 -0.00035 -0.00049 -0.00026 -0.00004 0.00000 0.00006 -0.00041 -0.00025 0.00050 0.00148 -0.00116 0.00144 0.00119 -0.00145 0.00116 -0.00125 -0.00116 -0.00135 -0.00177 -0.00169 -0.00188 -0.00097 0.00104 0.00019 -0.00146 0.00055 -0.00030 0.00016 -0.00073 0.00020 -0.00069 0.00029 0.00208 0.00065 0.00038 0.00217 0.00074 -0.00053 -0.00095 0.00043 0.00001 0.00177 0.00135 0.00135 0.00122 0.00136 0.00018 0.00005 0.00019 0.01310 0.01318 0.01350 -0.01253 -0.01357 -0.01284 0.00028 0.00041 -0.00002 0.00011 0.00049 0.00112 0.00001 -0.00032 0.00032 -0.00079 0.00013 0.00077 -0.00034 0.00092 0.00017 0.00050 0.00093 0.00019 0.00052 -0.00037 -0.00041 -0.00104 -0.00013 -0.00016 -0.00079 0.00000 -0.00073 -0.00066 0.00009 -0.00065 -0.00057 0.00006 0.00008 0.00005 0.00007 -0.00035 0.00128 0.00094 -0.00072 0.00091 0.00057 -0.00074 0.00089 0.00055 0.00031 -0.00018 0.00045 -0.00018 -0.00067 -0.00004 -0.00064 -0.00050 0.00006 0.00020 0.00054 0.00082 -0.00017 0.00011 -0.00015 0.00013 0.00048 0.00038 0.00064 0.00054 0.00040 0.00031 -0.00078 -0.00037 -0.00289 -0.00090 -0.00050 -0.00301 0.00002 0.00000 0.00001 -0.00001 -0.00022 -0.00001 -0.00034 -0.00001 -0.00003 0.00009 -0.00066 0.00000 0.00021 -0.00001 -0.00051 0.00000 -0.00054 -0.00006 -0.00041 0.00034 -0.00003 -0.00006 0.00015 0.00021 -0.00001 0.00002 0.00010 -0.00046 0.00000 -0.00007 0.00071 -0.00005 0.00000 0.00009 0.00099 -0.00007 -0.00004 0.00109 -0.00002 -0.00001 0.00016 0.00006 0.00005 -0.00030 -0.00009 0.00004 -0.00000 0.00006 -0.00026 -0.00016 -0.00007 0.00019 -0.00006 -0.00048 0.00026 0.00100 -0.00002 -0.00120 0.00141 0.00002 -0.00118 -0.00012 0.00031 0.00100 0.00084 -0.00013 -0.00051 -0.00006 -0.00053 0.00048 0.00010 -0.00025 0.00008 0.00006 -0.00017 0.00013 0.00000 0.00040 -0.00040 0.00009 -0.00026 0.00007 -0.00000 0.00055 0.00061 0.00097 0.00129 -0.00289 -0.00002 0.00132 -0.00045 -0.00063 0.00019 0.00029 0.00023 0.00068 -0.00074 -0.00003 0.00011 0.00009 -0.00045 -0.00009 0.00014 0.00012 0.00152 0.00037 -0.00225 0.00029 -0.00009 0.00022 -0.00034 0.00019 -0.00030 0.00054 -0.00006 0.00017 0.00026 -0.00008 0.00018 0.00000 0.00034 -0.00013 -0.00014 -0.00043 0.00113 0.00038 0.00007 -0.00033 0.00031 -0.00064 -0.00033 0.00021 0.00016 -0.00003 0.00010 -0.00005 -0.00038 0.00001 -0.00035 -0.00049 -0.00026 -0.00004 0.00001 0.00007 -0.00041 -0.00025 0.00050 0.00148 -0.00116 0.00144 0.00120 -0.00145 0.00116 -0.00125 -0.00116 -0.00135 -0.00177 -0.00169 -0.00188 -0.00097 0.00104 0.00019 -0.00146 0.00055 -0.00030 0.00016 -0.00073 0.00020 -0.00069 0.00029 0.00208 0.00065 0.00038 0.00217 0.00074 -0.00053 -0.00094 0.00043 0.00001 0.00177 0.00135 0.00135 0.00122 0.00136 0.00018 0.00005 0.00019 0.01310 0.01318 0.01350 -0.01253 -0.01357 -0.01284 0.00028 0.00041 -0.00002 0.00011 0.00049 0.00112 0.00001 -0.00032 0.00032 -0.00079 0.00013 0.00077 -0.00034 0.00092 0.00017 0.00050 0.00093 0.00019 0.00052 -0.00037 -0.00041 -0.00104 -0.00012 -0.00016 -0.00079 0.00000 -0.00073 -0.00066 0.00009 -0.00065 -0.00057 0.00006 0.00008 0.00005 0.00007 -0.00035 0.00128 0.00094 -0.00072 0.00091 0.00057 -0.00074 0.00089 0.00055 0.00031 -0.00018 0.00045 -0.00018 -0.00067 -0.00004 -0.00064 -0.00050 0.00006 0.00020 0.00054 0.00082 -0.00017 0.00011 -0.00016 0.00012 0.00048 0.00038 0.00064 0.00054 0.00040 0.00031 -0.00078 -0.00037 -0.00289 -0.00090 -0.00050 -0.00301 3.30161 1.82389 1.86418 1.86001 3.36856 1.85952 3.37414 1.85128 1.85019 3.38989 3.42110 1.86590 3.46693 1.82363 3.47537 1.82363 3.43553 1.85766 3.32188 3.39014 1.82383 1.86092 3.28821 3.34322 1.85379 1.84644 3.38161 3.46917 1.82321 1.86729 3.35725 1.86024 1.85191 3.21635 3.52825 1.85857 1.82836 3.46467 1.82494 1.87747 3.42631 1.85255 1.85985 3.21527 1.84875 1.84996 1.82365 1.87667 1.92362 1.76045 1.83508 2.96341 1.84230 1.86678 1.68923 1.91142 1.85372 1.90076 2.05130 1.64405 2.09246 1.83580 1.72902 1.90472 1.72929 1.77496 2.40030 1.79496 1.80778 1.87669 1.83680 1.91847 1.81831 1.83694 1.83910 1.79754 2.21298 1.98545 1.48266 1.86475 2.12708 1.71782 1.79969 1.86315 1.89706 2.00953 1.73639 1.91761 1.81956 2.14720 1.75890 1.92803 2.01086 1.88346 1.84398 1.90663 1.88885 1.84769 1.92730 1.91894 1.56309 1.66111 1.81568 1.73075 2.06736 1.91414 2.10037 1.77114 1.85556 3.00833 3.15261 3.01564 3.15549 3.09044 3.12930 3.08640 3.07934 2.96393 3.08529 2.94494 3.16616 3.11325 3.12540 3.14626 3.10699 3.04365 3.10620 3.06174 3.12835 3.08658 3.06460 3.27327 3.37867 3.03312 3.12717 3.01693 3.20549 2.99470 3.00578 2.94302 3.15657 3.16459 3.10719 2.91477 3.25009 3.20321 3.16545 -2.63092 1.41035 -0.89952 -0.71587 -2.95779 1.01552 -2.95722 -0.85362 1.02582 -0.96859 1.13501 3.01445 0.32808 2.48068 -1.60990 2.22000 -1.91059 0.28202 1.64705 -0.32419 -0.23125 -2.20250 0.21245 -2.10129 2.05281 -1.56196 2.40749 0.27840 -2.29634 -0.72933 -0.35490 1.21211 1.81586 -2.90031 2.57090 0.74532 -1.62437 0.61710 -1.20848 2.70501 -1.86544 -0.04503 1.90782 2.12181 0.18900 -1.64689 -1.23549 0.64599 -3.14079 -1.25931 2.91007 -1.05482 0.96985 1.16106 -2.80384 -0.77917 -0.69256 1.62573 -2.63279 -2.85342 0.85403 -1.35831 -0.91537 2.79207 0.57974 -1.58877 0.52327 2.62763 2.66776 -1.50340 0.60096 -1.17765 2.70237 1.02197 -3.07391 0.80611 -0.87430 -2.22590 -0.13521 -0.30195 1.78874 -0.71629 1.10844 3.00502 1.57205 -2.88640 -0.98982 -2.69394 -0.86921 1.02737 2.42288 -1.71343 0.32241 0.49768 2.64456 -1.60279 -1.44586 0.36874 0.46530 2.27990 1.90533 0.26552 -1.86064 2.78274 0.11723 -1.52258 -0.17697 -2.25214 -2.27880 1.92922 2.00946 -0.06571 -0.16922 1.63009 -2.44130 -2.18586 -0.38654 1.82524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003736 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.158946e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.7186370219 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0438802360 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.255210 0.000000 3.110311 2.167280 0.000000 4.443944 5.684672 4.066990 0.000000 4.253910 4.878656 3.493381 0.979658 0.000000 2.727829 5.801725 3.880829 2.808036 3.237298 0.000000 1.747125 5.203379 3.457565 3.295143 3.468358 0.987393 0.000000 3.665740 5.557568 3.782440 0.979099 1.559793 1.834508 2.355255 0.000000 3.208105 6.682277 4.815601 3.374234 3.937102 0.965026 1.561500 2.434924 0.000000 5.190029 0.984277 3.032399 6.551900 5.714495 6.767319 6.176998 6.484090 7.655520 0.000000 5.575397 1.548499 3.661487 6.776553 5.876659 7.213818 6.610374 6.785211 8.078115 0.965024 0.000000 2.742386 1.782683 0.984023 4.171990 3.497237 4.028622 3.447458 3.887526 4.905532 2.761256 3.203882 0.000000 3.164125 2.203514 1.537827 3.545743 2.744141 4.022970 3.580606 3.450457 4.896555 3.114880 3.342636 0.983067 0.000000 8.196567 6.554554 5.491015 6.703060 6.511298 7.391940 7.655703 6.888142 8.219004 6.719149 7.396334 6.392260 6.423093 0.000000 8.343650 7.128791 5.860730 6.906255 6.838903 7.355148 7.683713 7.011273 8.120127 7.361525 8.090668 6.806947 6.894387 0.965142 0.000000 7.738796 6.268825 5.083357 5.842493 5.666865 6.778337 7.097320 6.105081 7.603703 6.527947 7.140947 5.949231 5.856822 0.984788 1.549462 0.000000 6.720958 3.093428 3.685289 6.465066 5.704417 7.312081 7.069148 6.660209 8.276381 2.798230 3.241872 4.049257 4.072682 4.451516 5.275605 4.327115 0.000000 6.105420 2.199510 3.228852 6.392205 5.585482 7.028768 6.664266 6.496242 7.981898 1.818288 2.320413 3.422795 3.551670 5.195810 5.948868 5.045958 0.980986 0.000000 6.637377 3.385915 3.563107 6.502014 5.843633 7.100152 6.895952 6.613070 8.060835 3.202492 3.849458 4.127592 4.297881 3.748026 4.508264 3.760313 0.977087 1.555998 0.000000 6.752775 4.472591 3.902233 6.731502 6.299338 6.871462 6.777559 6.695680 7.782438 4.496330 5.318712 4.737571 5.086498 2.716905 3.200715 3.050486 2.806954 3.225885 1.836049 0.000000 7.153349 4.966534 4.491712 7.529079 7.128992 7.398751 7.261789 7.412347 8.278402 4.919012 5.791990 5.311804 5.784296 3.224985 3.534569 3.751085 3.501026 3.819772 2.534535 0.964800 0.000000 7.272804 5.236257 4.442136 6.704687 6.357144 7.031767 7.074493 6.744606 7.921404 5.313364 6.083285 5.327587 5.557046 1.739965 2.259225 2.199230 3.307006 3.902612 2.409998 0.988164 1.568311 0.000000 5.918374 6.531302 4.622112 2.771255 3.204504 3.906073 4.609663 2.999739 4.507375 7.254317 7.734660 5.255998 4.917951 4.649553 4.613492 3.812443 6.241690 6.508125 5.947178 5.560054 6.299645 5.177471 0.000000 5.349383 6.134977 4.281293 1.793801 2.281273 3.380126 4.054569 2.142542 3.999406 6.914500 7.309190 4.762406 4.310234 5.305099 5.384920 4.434178 6.186051 6.343706 6.018683 5.882328 6.665882 5.631580 0.984420 0.000000 5.407419 6.304665 4.257019 3.059936 3.488108 3.409054 4.090241 2.975164 4.029784 7.055491 7.625916 4.964013 4.802416 4.583708 4.436079 3.881433 6.222757 6.416648 5.819577 5.223797 5.867900 4.913726 0.979987 1.538585 0.000000 4.351470 3.558947 1.785702 4.215981 3.882250 4.154574 4.098237 4.021173 5.088069 4.174712 4.917916 2.759641 3.028896 3.867962 4.126147 3.506267 3.614691 3.601408 3.120949 2.747951 3.402246 3.013119 3.610965 3.651579 3.150185 0.000000 5.118017 3.664084 2.375952 5.134253 4.756094 5.103763 5.014906 4.992475 6.024382 4.071310 4.889407 3.323511 3.673042 3.320498 3.644570 3.178692 3.133502 3.239951 2.440174 1.776209 2.428225 2.155319 4.270758 4.443605 3.835152 0.983548 0.000000 4.782883 3.809045 2.165666 3.707294 3.333911 4.279760 4.357611 3.729179 5.217716 4.406794 5.024961 3.016131 2.969035 3.596191 3.963494 3.025100 3.467743 3.609576 3.117487 3.024403 3.842194 3.079237 3.025433 3.036249 2.812247 0.967547 1.540176 0.000000 7.166090 6.016378 4.725475 4.440593 4.275926 5.970992 6.375222 4.907036 6.773878 6.424022 6.875671 5.440086 5.080283 2.750723 3.195372 1.769043 4.500635 5.107830 4.248998 4.128375 4.996632 3.546794 2.695171 3.115076 3.148543 3.481892 3.598946 2.638463 0.000000 7.991436 6.829496 5.621062 4.868099 4.757093 6.656991 7.127157 5.453323 7.408099 7.204201 7.585876 6.282289 5.837451 3.223789 3.644180 2.293244 5.159583 5.829480 4.988188 4.944705 5.798410 4.288119 3.106442 3.533541 3.739335 4.442587 4.551816 3.579103 0.965728 0.000000 6.621165 6.091038 4.519992 3.700393 3.710219 5.152685 5.651772 4.115371 5.905416 6.632288 7.103776 5.230958 4.868847 3.318494 3.539857 2.369265 5.058765 5.528038 4.780054 4.528971 5.360931 4.018010 1.701971 2.197677 2.219077 3.293491 3.643820 2.479721 0.993521 1.561098 0.000000 6.417696 4.091806 3.719973 4.421143 3.692117 6.183006 6.221910 4.947828 7.088900 4.359299 4.528419 4.037934 3.472878 4.440614 5.206519 3.747833 2.773198 3.172974 3.150806 4.227333 5.179205 4.214280 4.400827 4.175241 4.764058 3.528327 3.662522 2.735332 2.793089 3.241695 3.237470 0.000000 6.565682 4.668986 3.883343 4.239396 3.689173 5.975302 6.145090 4.765692 6.865077 5.001668 5.301712 4.387198 3.895794 3.687476 4.396238 2.896195 3.201984 3.722697 3.305282 3.964752 4.928587 3.752237 3.664186 3.612138 4.063582 3.251228 3.384269 2.353758 1.813038 2.317655 2.324504 0.980294 0.000000 6.387354 3.531627 3.456111 5.062289 4.307879 6.462373 6.392065 5.449925 7.405363 3.651249 3.910708 3.817369 3.452565 4.220835 5.038465 3.713209 1.789418 2.257348 2.223144 3.527567 4.444387 3.665230 4.940326 4.790541 5.143057 3.286654 3.203978 2.691014 3.216340 3.788203 3.735343 0.984164 1.567512 0.000000 4.428771 5.920426 3.774244 3.940393 4.264841 2.811462 3.267050 3.398065 3.427336 6.706174 7.406954 4.518312 4.717551 5.111603 4.854711 4.688855 6.381092 6.381399 5.844518 4.990954 5.405728 4.929100 2.828637 3.072920 1.866543 2.794671 3.470685 3.063066 4.482026 5.259338 3.736734 5.638752 5.097631 5.745419 0.000000 4.216075 5.064624 2.964921 3.952222 4.049889 3.136359 3.372525 3.500948 3.921996 5.805161 6.534530 3.804194 4.061099 4.520832 4.399305 4.130199 5.432830 5.425828 4.885983 4.091547 4.546907 4.118289 2.949867 3.145735 2.101118 1.832850 2.507530 2.227174 4.027194 4.899403 3.434545 4.913319 4.431095 4.911474 0.978366 0.000000 3.698447 5.787092 3.633220 3.401797 3.786010 1.839354 2.353547 2.691175 2.467222 6.655233 7.283511 4.204912 4.357329 5.906767 5.733727 5.403975 6.659755 6.548588 6.234423 5.608064 6.065120 5.642896 3.021657 2.964283 2.184539 3.116491 3.946327 3.351724 4.947709 5.703960 4.144947 5.769175 5.340561 5.939980 0.978938 1.542617 0.000000 4.501952 3.593465 2.991829 2.789402 1.810719 4.509935 4.396144 3.197922 5.317168 4.294431 4.288586 2.758377 1.793803 6.440374 6.982215 5.683494 4.446447 4.222029 4.831089 5.768067 6.623382 5.992928 4.423473 3.684789 4.672632 3.811520 4.471965 3.274415 4.455425 4.983243 4.269118 2.693080 3.159170 3.157047 5.254400 4.723719 4.912536 0.000000 5.057908 3.995043 3.803970 3.367962 2.422863 5.225580 5.074201 3.853060 5.960909 4.598009 4.386067 3.403933 2.429955 7.224233 7.816920 6.458140 4.904260 4.644331 5.431164 6.548345 7.408207 6.789748 5.226339 4.442825 5.554057 4.742977 5.354315 4.201429 5.165271 5.584238 5.041950 3.140125 3.752280 3.634375 6.192169 5.683535 5.804403 0.965033 0.000000 0.965162 4.483063 3.392315 5.225090 5.068547 3.209193 2.269398 4.405961 3.625221 5.351126 5.839394 3.159161 3.788832 8.307885 8.395937 7.951616 6.945343 6.310264 6.762946 6.707765 6.983088 7.279975 6.378380 5.925171 5.751516 4.497289 5.157388 5.091962 7.579510 8.451400 7.054707 6.954828 7.063774 6.818936 4.496237 4.282552 3.865102 5.278369 5.882022 0.000000 5.158337 3.576702 3.050928 3.245785 2.339712 5.056771 5.011068 3.737788 5.919253 4.134955 4.188387 3.053493 2.216277 5.663474 6.281856 4.912718 3.707132 3.660614 4.111089 5.122952 6.025629 5.279083 4.246506 3.672568 4.557292 3.518318 4.026039 2.841593 3.723312 4.237393 3.722483 1.701606 2.240630 2.237496 5.281739 4.658181 5.120606 0.993055 1.567178 5.841969 0.000000 0.986475 3.300658 2.207537 4.193614 3.820357 3.025090 2.162397 3.559601 3.717964 4.253319 4.655363 1.758076 2.257569 7.509070 7.743006 7.055808 5.756114 5.130041 5.715690 5.971958 6.423097 6.524464 5.583547 5.025098 5.132258 3.649471 4.378317 4.055135 6.502681 7.343744 6.057439 5.548021 5.757093 5.461438 4.303123 3.890848 3.702672 3.767434 4.360251 1.549909 4.346832 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.583,1.846,-1.2652;-.238,3.3804,-.1917;.5643,1.4196,-.6488;2.5033,-1.1832,1.8019;1.9833,-.3748,1.9913;3.7353,-.8172,-.6947;3.7624,.1385,-.9414;2.9823,-.998,.9683;4.6322,-1.1522,-.8158;-1.0375,3.9544,-.1968;-.9482,4.5192,.5806;1.0614,2.1607,-.234;1.1111,1.8894,.7096;-3.5125,-2.2458,-.9571;-3.2539,-2.9256,-1.5916;-2.8589,-2.3142,-.2237;-2.9434,1.9758,.3351;-2.3008,2.6882,.1306;-2.9946,1.4351,-.4771;-2.9494,.2478,-1.8769;-3.2584,.4041,-2.7774;-3.2321,-.6668,-1.632;.7905,-3.0174,.6263;1.3639,-2.3931,1.1269;.9908,-2.8023,-.3086;-.3276,-.0564,-1.112;-1.2222,.0985,-1.4903;-.5007,-.4194,-.232;-1.7492,-2.2856,1.1538;-2.0606,-2.8763,1.8514;-.8195,-2.5736,.9541;-1.6389,.3247,2.1414;-1.6942,-.5886,1.7897;-2.1024,.894,1.4859;1.5022,-2.0086,-1.9188;.8332,-1.3086,-1.7779;2.3293,-1.6204,-1.5672;.9428,1.0749,2.2989;1.0743,1.568,3.1179;3.5166,2.0002,-2.2156;-.0138,.8086,2.2839;2.6755,2.0077,-.9138; 0.3449847 0.2765247 0.2175524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74304792005 -1070.74304792 1 1.067088685804e+03 -5.083840673287e+03 1.669319859733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.11D+01 1.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.89D+00 1.57D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.81D-02 1.31D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.73D-05 6.84D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.15D-08 1.81D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.02D-10 7.98D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.83D-14 3.14D-08. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.87D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.457 -0.071 158.109 0.378 0.297 152.944 146.308 -0.287 145.501 0.598 0.825 144.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14941.900S Tue Nov 5 05:52:36 2024 -19.13065 -19.12975 -19.12871 -19.12783 -19.12716 -19.12485 -19.12362 -19.12191 -19.12065 -19.11281 -19.11121 -19.11091 -19.11086 -19.11080 -1.03118 -1.02451 -1.02197 -1.01987 -1.01603 -1.01423 -1.01064 -1.00625 -1.00420 -0.99930 -0.99681 -0.99469 -0.98805 -0.98693 -0.54630 -0.53971 -0.53914 -0.53707 -0.53495 -0.53215 -0.52984 -0.52777 -0.52707 -0.52567 -0.52454 -0.52267 -0.52036 -0.51746 -0.44155 -0.43641 -0.43110 -0.42969 -0.42064 -0.40861 -0.40094 -0.39700 -0.39421 -0.39158 -0.38626 -0.37720 -0.37539 -0.36574 -0.33321 -0.32942 -0.32852 -0.32757 -0.32706 -0.32408 -0.32280 -0.32182 -0.31824 -0.31732 -0.31566 -0.31209 -0.31200 -0.31147 -0.00276 0.02494 0.03409 0.04178 0.06268 0.06399 0.06872 0.07136 0.08470 0.09755 0.10111 0.10641 0.11158 0.11277 0.11857 0.12355 0.12712 0.13415 0.14037 0.14395 0.14749 0.15302 0.15914 0.16151 0.16560 0.16826 0.17195 0.17411 0.18311 0.18417 0.19012 0.19264 0.19531 0.20116 0.20486 0.20631 0.21615 0.22093 0.22340 0.22465 0.23462 0.23616 0.23673 0.24230 0.25112 0.25250 0.25496 0.25850 0.26063 0.26838 0.26949 0.27504 0.27636 0.27919 0.28099 0.28295 0.28612 0.29122 0.29628 0.29892 0.29972 0.30559 0.30614 0.30939 0.31995 0.32203 0.32906 0.34973 0.35950 0.37232 0.38456 0.39275 0.40883 0.41961 0.43740 0.44608 0.46064 0.46801 0.48005 0.48182 0.48933 0.50075 0.50405 0.50858 0.51666 0.52097 0.53425 0.54151 0.55777 0.56736 0.57036 0.57433 0.57757 0.58818 0.59424 0.59986 0.60357 0.60993 0.62340 0.62739 0.63114 0.64159 0.64665 0.65846 0.66684 0.67276 0.67494 0.68737 0.69386 0.69952 0.72433 0.73537 0.94211 0.95707 0.95946 0.96868 0.97185 0.97346 0.97869 0.99615 1.00136 1.00522 1.01310 1.01665 1.02214 1.03141 1.03486 1.04218 1.04401 1.04875 1.05615 1.06375 1.07472 1.08379 1.08528 1.08701 1.09143 1.09829 1.10376 1.10599 1.11198 1.11531 1.11802 1.12209 1.12803 1.13794 1.14594 1.14840 1.15530 1.16518 1.18345 1.19065 1.20745 1.22426 1.23461 1.24786 1.25054 1.26021 1.26492 1.27493 1.28622 1.28940 1.30342 1.31165 1.31786 1.32223 1.32471 1.33453 1.33974 1.34302 1.35353 1.36430 1.36641 1.37562 1.38121 1.38784 1.39555 1.39798 1.40402 1.43009 1.43739 1.43823 1.44719 1.45249 1.46460 1.46491 1.48713 1.49366 1.50122 1.51924 1.52771 1.54496 1.55822 1.56507 1.57783 1.58162 1.58531 1.59463 1.60557 1.60711 1.62284 1.62963 1.63119 1.64331 1.65591 1.66368 1.66615 1.69018 1.70397 1.71821 1.71920 1.73238 1.74127 1.76026 1.76138 1.76988 1.78349 1.80406 1.81486 1.81962 1.83419 1.85981 1.87212 1.88997 2.02109 2.02481 2.03188 2.04329 2.04904 2.04959 2.06098 2.16888 2.20456 2.24167 2.25668 2.27221 2.29166 2.30551 2.31099 2.32048 2.32625 2.33505 2.35014 2.36227 2.37714 2.39311 2.41081 2.42494 2.44538 2.45447 2.48300 2.55769 2.57291 2.57914 2.58280 2.59079 2.59927 2.60277 2.63082 2.67781 2.69542 2.69932 2.71029 2.72055 2.72742 2.73592 2.74208 2.74997 2.76491 2.77420 2.78115 2.78912 2.79942 2.82076 2.83045 2.83777 2.85216 2.86552 2.88557 2.90797 3.06805 3.07143 3.07601 3.08147 3.08838 3.09351 3.09855 3.10218 3.10782 3.11331 3.11458 3.12109 3.12426 3.12860 3.13737 3.14414 3.14663 3.15003 3.15164 3.15341 3.16222 3.16829 3.17378 3.17529 3.17722 3.18796 3.19506 3.20690 3.29231 3.30102 3.30621 3.31220 3.31474 3.32006 3.32701 3.33459 3.34184 3.34650 3.34854 3.37314 3.38563 3.40091 3.67722 3.69281 3.70371 3.71101 3.71788 3.72232 3.73277 3.73746 3.74055 3.74334 3.75151 3.75858 3.79169 3.80422 3.90168 3.90957 3.91289 3.92137 3.92550 3.93027 3.93710 3.94891 3.95153 3.95624 3.96033 3.96904 3.97414 3.99104 4.99887 5.00856 5.01552 5.02187 5.03018 5.03657 5.03889 5.04548 5.05116 5.06338 5.07789 5.09067 5.17954 5.23250 5.36906 5.37702 5.39478 5.40065 5.40802 5.42468 5.45363 5.46136 5.47472 5.48175 5.48514 5.49308 5.51594 5.55127 5.65293 5.65694 5.67030 5.67651 5.67734 5.68014 5.68167 5.68934 5.69218 5.73320 5.75069 5.75695 5.77561 5.78738 49.87851 49.87963 49.89376 49.91077 49.91961 49.92226 49.92617 49.93102 49.93599 49.94297 49.94712 49.95904 49.96301 49.97758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.736903 0.407012 0.372286 -0.791767 0.418057 -0.768681 0.428943 0.381399 0.340984 -0.737179 0.312239 -0.755785 0.399304 -0.720915 0.309566 0.423704 -0.775756 0.398787 0.382408 -0.789326 0.350055 0.418808 -0.833389 0.409179 0.382036 -0.729849 0.456343 0.344992 -0.800082 0.329576 0.477319 -0.808166 0.403128 0.398717 -0.760674 0.370191 0.386890 -0.785078 0.338856 0.315349 0.429745 0.407676 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.013879 0.007688 0.001246 -0.017927 0.015805 0.012356 0.005438 -0.020463 -0.042174 0.071486 0.006814 -0.006320 -0.003593 -0.016477 -0.00000 2.33756052e-01 3.42124112e-01 -1.05694777e+00 1.59456537e+02 -7.09153352e-02 1.58109163e+02 3.77524188e-01 2.97088332e-01 1.52943619e+02 -5.4218 -3.6724 -0.0004 0.0001 0.0009 8.8604 22.6039 33.6486 36.3703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8081 33.1625 35.9184 40.1181 45.7549 50.1642 52.0055 58.6270 59.4292 64.0659 67.4126 75.4129 78.8443 85.9160 91.9292 108.0851 148.0725 162.9161 167.3835 171.1820 179.0118 185.6477 187.9541 195.1769 203.1277 205.6296 218.6046 220.6295 229.3464 235.0458 239.8604 245.4649 247.3696 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF100/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.7186370219 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0438802360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.255210 0.000000 3.110311 2.167280 0.000000 4.443944 5.684672 4.066990 0.000000 4.253910 4.878656 3.493381 0.979658 0.000000 2.727829 5.801725 3.880829 2.808036 3.237298 0.000000 1.747125 5.203379 3.457565 3.295143 3.468358 0.987393 0.000000 3.665740 5.557568 3.782440 0.979099 1.559793 1.834508 2.355255 0.000000 3.208105 6.682277 4.815601 3.374234 3.937102 0.965026 1.561500 2.434924 0.000000 5.190029 0.984277 3.032399 6.551900 5.714495 6.767319 6.176998 6.484090 7.655520 0.000000 5.575397 1.548499 3.661487 6.776553 5.876659 7.213818 6.610374 6.785211 8.078115 0.965024 0.000000 2.742386 1.782683 0.984023 4.171990 3.497237 4.028622 3.447458 3.887526 4.905532 2.761256 3.203882 0.000000 3.164125 2.203514 1.537827 3.545743 2.744141 4.022970 3.580606 3.450457 4.896555 3.114880 3.342636 0.983067 0.000000 8.196567 6.554554 5.491015 6.703060 6.511298 7.391940 7.655703 6.888142 8.219004 6.719149 7.396334 6.392260 6.423093 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7.398751 7.261789 7.412347 8.278402 4.919012 5.791990 5.311804 5.784296 3.224985 3.534569 3.751085 3.501026 3.819772 2.534535 0.964800 0.000000 7.272804 5.236257 4.442136 6.704687 6.357144 7.031767 7.074493 6.744606 7.921404 5.313364 6.083285 5.327587 5.557046 1.739965 2.259225 2.199230 3.307006 3.902612 2.409998 0.988164 1.568311 0.000000 5.918374 6.531302 4.622112 2.771255 3.204504 3.906073 4.609663 2.999739 4.507375 7.254317 7.734660 5.255998 4.917951 4.649553 4.613492 3.812443 6.241690 6.508125 5.947178 5.560054 6.299645 5.177471 0.000000 5.349383 6.134977 4.281293 1.793801 2.281273 3.380126 4.054569 2.142542 3.999406 6.914500 7.309190 4.762406 4.310234 5.305099 5.384920 4.434178 6.186051 6.343706 6.018683 5.882328 6.665882 5.631580 0.984420 0.000000 5.407419 6.304665 4.257019 3.059936 3.488108 3.409054 4.090241 2.975164 4.029784 7.055491 7.625916 4.964013 4.802416 4.583708 4.436079 3.881433 6.222757 6.416648 5.819577 5.223797 5.867900 4.913726 0.979987 1.538585 0.000000 4.351470 3.558947 1.785702 4.215981 3.882250 4.154574 4.098237 4.021173 5.088069 4.174712 4.917916 2.759641 3.028896 3.867962 4.126147 3.506267 3.614691 3.601408 3.120949 2.747951 3.402246 3.013119 3.610965 3.651579 3.150185 0.000000 5.118017 3.664084 2.375952 5.134253 4.756094 5.103763 5.014906 4.992475 6.024382 4.071310 4.889407 3.323511 3.673042 3.320498 3.644570 3.178692 3.133502 3.239951 2.440174 1.776209 2.428225 2.155319 4.270758 4.443605 3.835152 0.983548 0.000000 4.782883 3.809045 2.165666 3.707294 3.333911 4.279760 4.357611 3.729179 5.217716 4.406794 5.024961 3.016131 2.969035 3.596191 3.963494 3.025100 3.467743 3.609576 3.117487 3.024403 3.842194 3.079237 3.025433 3.036249 2.812247 0.967547 1.540176 0.000000 7.166090 6.016378 4.725475 4.440593 4.275926 5.970992 6.375222 4.907036 6.773878 6.424022 6.875671 5.440086 5.080283 2.750723 3.195372 1.769043 4.500635 5.107830 4.248998 4.128375 4.996632 3.546794 2.695171 3.115076 3.148543 3.481892 3.598946 2.638463 0.000000 7.991436 6.829496 5.621062 4.868099 4.757093 6.656991 7.127157 5.453323 7.408099 7.204201 7.585876 6.282289 5.837451 3.223789 3.644180 2.293244 5.159583 5.829480 4.988188 4.944705 5.798410 4.288119 3.106442 3.533541 3.739335 4.442587 4.551816 3.579103 0.965728 0.000000 6.621165 6.091038 4.519992 3.700393 3.710219 5.152685 5.651772 4.115371 5.905416 6.632288 7.103776 5.230958 4.868847 3.318494 3.539857 2.369265 5.058765 5.528038 4.780054 4.528971 5.360931 4.018010 1.701971 2.197677 2.219077 3.293491 3.643820 2.479721 0.993521 1.561098 0.000000 6.417696 4.091806 3.719973 4.421143 3.692117 6.183006 6.221910 4.947828 7.088900 4.359299 4.528419 4.037934 3.472878 4.440614 5.206519 3.747833 2.773198 3.172974 3.150806 4.227333 5.179205 4.214280 4.400827 4.175241 4.764058 3.528327 3.662522 2.735332 2.793089 3.241695 3.237470 0.000000 6.565682 4.668986 3.883343 4.239396 3.689173 5.975302 6.145090 4.765692 6.865077 5.001668 5.301712 4.387198 3.895794 3.687476 4.396238 2.896195 3.201984 3.722697 3.305282 3.964752 4.928587 3.752237 3.664186 3.612138 4.063582 3.251228 3.384269 2.353758 1.813038 2.317655 2.324504 0.980294 0.000000 6.387354 3.531627 3.456111 5.062289 4.307879 6.462373 6.392065 5.449925 7.405363 3.651249 3.910708 3.817369 3.452565 4.220835 5.038465 3.713209 1.789418 2.257348 2.223144 3.527567 4.444387 3.665230 4.940326 4.790541 5.143057 3.286654 3.203978 2.691014 3.216340 3.788203 3.735343 0.984164 1.567512 0.000000 4.428771 5.920426 3.774244 3.940393 4.264841 2.811462 3.267050 3.398065 3.427336 6.706174 7.406954 4.518312 4.717551 5.111603 4.854711 4.688855 6.381092 6.381399 5.844518 4.990954 5.405728 4.929100 2.828637 3.072920 1.866543 2.794671 3.470685 3.063066 4.482026 5.259338 3.736734 5.638752 5.097631 5.745419 0.000000 4.216075 5.064624 2.964921 3.952222 4.049889 3.136359 3.372525 3.500948 3.921996 5.805161 6.534530 3.804194 4.061099 4.520832 4.399305 4.130199 5.432830 5.425828 4.885983 4.091547 4.546907 4.118289 2.949867 3.145735 2.101118 1.832850 2.507530 2.227174 4.027194 4.899403 3.434545 4.913319 4.431095 4.911474 0.978366 0.000000 3.698447 5.787092 3.633220 3.401797 3.786010 1.839354 2.353547 2.691175 2.467222 6.655233 7.283511 4.204912 4.357329 5.906767 5.733727 5.403975 6.659755 6.548588 6.234423 5.608064 6.065120 5.642896 3.021657 2.964283 2.184539 3.116491 3.946327 3.351724 4.947709 5.703960 4.144947 5.769175 5.340561 5.939980 0.978938 1.542617 0.000000 4.501952 3.593465 2.991829 2.789402 1.810719 4.509935 4.396144 3.197922 5.317168 4.294431 4.288586 2.758377 1.793803 6.440374 6.982215 5.683494 4.446447 4.222029 4.831089 5.768067 6.623382 5.992928 4.423473 3.684789 4.672632 3.811520 4.471965 3.274415 4.455425 4.983243 4.269118 2.693080 3.159170 3.157047 5.254400 4.723719 4.912536 0.000000 5.057908 3.995043 3.803970 3.367962 2.422863 5.225580 5.074201 3.853060 5.960909 4.598009 4.386067 3.403933 2.429955 7.224233 7.816920 6.458140 4.904260 4.644331 5.431164 6.548345 7.408207 6.789748 5.226339 4.442825 5.554057 4.742977 5.354315 4.201429 5.165271 5.584238 5.041950 3.140125 3.752280 3.634375 6.192169 5.683535 5.804403 0.965033 0.000000 0.965162 4.483063 3.392315 5.225090 5.068547 3.209193 2.269398 4.405961 3.625221 5.351126 5.839394 3.159161 3.788832 8.307885 8.395937 7.951616 6.945343 6.310264 6.762946 6.707765 6.983088 7.279975 6.378380 5.925171 5.751516 4.497289 5.157388 5.091962 7.579510 8.451400 7.054707 6.954828 7.063774 6.818936 4.496237 4.282552 3.865102 5.278369 5.882022 0.000000 5.158337 3.576702 3.050928 3.245785 2.339712 5.056771 5.011068 3.737788 5.919253 4.134955 4.188387 3.053493 2.216277 5.663474 6.281856 4.912718 3.707132 3.660614 4.111089 5.122952 6.025629 5.279083 4.246506 3.672568 4.557292 3.518318 4.026039 2.841593 3.723312 4.237393 3.722483 1.701606 2.240630 2.237496 5.281739 4.658181 5.120606 0.993055 1.567178 5.841969 0.000000 0.986475 3.300658 2.207537 4.193614 3.820357 3.025090 2.162397 3.559601 3.717964 4.253319 4.655363 1.758076 2.257569 7.509070 7.743006 7.055808 5.756114 5.130041 5.715690 5.971958 6.423097 6.524464 5.583547 5.025098 5.132258 3.649471 4.378317 4.055135 6.502681 7.343744 6.057439 5.548021 5.757093 5.461438 4.303123 3.890848 3.702672 3.767434 4.360251 1.549909 4.346832 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3449847 0.2765247 0.2175524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74304792002 -1070.74304792 1 1.067088677151e+03 -5.083840671139e+03 1.669319866239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT183.400S Tue Nov 5 05:53:00 2024 -19.13065 -19.12975 -19.12871 -19.12783 -19.12716 -19.12485 -19.12362 -19.12191 -19.12065 -19.11281 -19.11120 -19.11091 -19.11086 -19.11080 -1.03118 -1.02451 -1.02197 -1.01987 -1.01603 -1.01423 -1.01064 -1.00625 -1.00420 -0.99930 -0.99681 -0.99469 -0.98805 -0.98693 -0.54630 -0.53971 -0.53914 -0.53707 -0.53495 -0.53215 -0.52984 -0.52777 -0.52707 -0.52567 -0.52454 -0.52267 -0.52036 -0.51746 -0.44155 -0.43641 -0.43110 -0.42969 -0.42064 -0.40861 -0.40094 -0.39700 -0.39421 -0.39158 -0.38626 -0.37720 -0.37539 -0.36574 -0.33321 -0.32942 -0.32852 -0.32757 -0.32706 -0.32408 -0.32280 -0.32182 -0.31824 -0.31732 -0.31566 -0.31209 -0.31200 -0.31147 -0.00276 0.02494 0.03409 0.04178 0.06268 0.06399 0.06872 0.07136 0.08470 0.09755 0.10111 0.10641 0.11158 0.11277 0.11857 0.12355 0.12712 0.13415 0.14037 0.14395 0.14749 0.15302 0.15914 0.16151 0.16560 0.16826 0.17195 0.17411 0.18311 0.18417 0.19012 0.19264 0.19531 0.20116 0.20486 0.20631 0.21615 0.22093 0.22340 0.22465 0.23462 0.23616 0.23673 0.24230 0.25112 0.25250 0.25496 0.25850 0.26063 0.26838 0.26949 0.27504 0.27636 0.27919 0.28099 0.28295 0.28612 0.29122 0.29628 0.29892 0.29972 0.30559 0.30614 0.30939 0.31995 0.32203 0.32906 0.34973 0.35950 0.37232 0.38456 0.39275 0.40883 0.41961 0.43740 0.44608 0.46064 0.46801 0.48005 0.48182 0.48933 0.50075 0.50405 0.50858 0.51666 0.52097 0.53425 0.54151 0.55777 0.56736 0.57036 0.57433 0.57757 0.58818 0.59424 0.59986 0.60357 0.60993 0.62340 0.62739 0.63114 0.64159 0.64665 0.65846 0.66684 0.67276 0.67494 0.68737 0.69386 0.69952 0.72433 0.73537 0.94211 0.95707 0.95946 0.96868 0.97185 0.97346 0.97869 0.99615 1.00136 1.00522 1.01310 1.01665 1.02214 1.03141 1.03486 1.04218 1.04401 1.04875 1.05615 1.06375 1.07472 1.08379 1.08528 1.08701 1.09143 1.09829 1.10376 1.10599 1.11198 1.11531 1.11802 1.12209 1.12803 1.13794 1.14594 1.14840 1.15530 1.16518 1.18345 1.19065 1.20745 1.22426 1.23461 1.24786 1.25054 1.26021 1.26492 1.27493 1.28622 1.28940 1.30342 1.31165 1.31786 1.32223 1.32471 1.33453 1.33974 1.34302 1.35353 1.36430 1.36641 1.37562 1.38121 1.38784 1.39555 1.39798 1.40402 1.43009 1.43739 1.43823 1.44719 1.45249 1.46460 1.46491 1.48713 1.49366 1.50122 1.51924 1.52771 1.54496 1.55822 1.56507 1.57783 1.58162 1.58531 1.59463 1.60557 1.60711 1.62284 1.62963 1.63119 1.64331 1.65591 1.66368 1.66615 1.69018 1.70397 1.71821 1.71920 1.73238 1.74127 1.76026 1.76138 1.76988 1.78349 1.80406 1.81486 1.81962 1.83419 1.85981 1.87212 1.88997 2.02109 2.02481 2.03188 2.04329 2.04904 2.04959 2.06098 2.16888 2.20456 2.24167 2.25668 2.27221 2.29166 2.30551 2.31099 2.32048 2.32625 2.33505 2.35014 2.36227 2.37714 2.39311 2.41081 2.42494 2.44538 2.45447 2.48300 2.55769 2.57291 2.57914 2.58280 2.59079 2.59927 2.60277 2.63082 2.67781 2.69542 2.69932 2.71029 2.72055 2.72742 2.73592 2.74208 2.74997 2.76491 2.77420 2.78115 2.78912 2.79942 2.82076 2.83045 2.83777 2.85216 2.86552 2.88557 2.90797 3.06805 3.07143 3.07601 3.08147 3.08838 3.09351 3.09855 3.10218 3.10782 3.11331 3.11458 3.12109 3.12426 3.12860 3.13737 3.14414 3.14663 3.15003 3.15164 3.15341 3.16222 3.16829 3.17378 3.17529 3.17722 3.18796 3.19506 3.20690 3.29231 3.30102 3.30621 3.31220 3.31474 3.32006 3.32701 3.33459 3.34184 3.34650 3.34854 3.37314 3.38563 3.40091 3.67722 3.69281 3.70371 3.71101 3.71788 3.72232 3.73277 3.73746 3.74055 3.74334 3.75151 3.75858 3.79169 3.80422 3.90168 3.90957 3.91289 3.92137 3.92550 3.93027 3.93710 3.94891 3.95153 3.95624 3.96033 3.96904 3.97414 3.99104 4.99887 5.00856 5.01552 5.02187 5.03018 5.03657 5.03889 5.04548 5.05116 5.06338 5.07789 5.09067 5.17954 5.23250 5.36906 5.37702 5.39478 5.40065 5.40802 5.42468 5.45363 5.46136 5.47472 5.48175 5.48514 5.49308 5.51594 5.55127 5.65293 5.65694 5.67030 5.67651 5.67734 5.68014 5.68167 5.68934 5.69218 5.73320 5.75069 5.75695 5.77561 5.78738 49.87851 49.87963 49.89376 49.91077 49.91961 49.92226 49.92617 49.93102 49.93599 49.94297 49.94712 49.95904 49.96301 49.97758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.736903 0.407012 0.372286 -0.791767 0.418057 -0.768680 0.428943 0.381399 0.340984 -0.737179 0.312239 -0.755785 0.399304 -0.720915 0.309566 0.423704 -0.775756 0.398787 0.382408 -0.789326 0.350055 0.418808 -0.833389 0.409179 0.382036 -0.729849 0.456343 0.344992 -0.800082 0.329576 0.477319 -0.808165 0.403128 0.398717 -0.760674 0.370192 0.386890 -0.785078 0.338856 0.315349 0.429745 0.407676 -0.00000 0.5941 0.8696 -2.6865 2.8856 -105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937 -6.2555 -6.7099 12.9655 19.4894 4.1071 6.1937 118.3378 19.7562 -25.4058 -34.0120 -56.0593 -89.7803 -29.1797 38.1794 44.7242 9.7446 -3203.5500 -2385.4457 -1058.1831 -120.2603 -58.0903 215.5393 192.0570 114.8007 -19.5608 -1016.4604 -594.8555 -516.3573 -0.0998 -33.2309 178.4340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7430479 RMSD=1.155e-09 Dipole=1.1166432,-0.0776599,-0.1894891 Quadrupole=7.2805222,-12.0206978,4.7401756,5.318313,2.8846683,12.7911207 PG=C01 [X(H28O14)] 0 1.8337847941 -0.4194332928 -3.7905394264 0 0.8066462249 -3.2265629166 -0.7620373294 0 0.9360669003 -1.0665779799 -0.8837640752 0 -1.8239280699 1.5857238547 -2.2578555242 0 -1.8915469928 0.6356701942 -2.0286065502 0 0.7771688654 2.0294747616 -3.2182969346 0 1.2031719403 1.1830318861 -3.4957873314 0 -0.9386443396 1.6962039098 -2.6612182178 0 0.8948850911 2.6438959563 -3.9530795896 0 0.8649008761 -4.0139614586 -0.1743210626 0 0.2180020056 -4.638891199 -0.5239712562 0 0.7065992844 -1.6704608394 -1.6260379625 0 -0.2655432323 -1.5520133183 -1.7116518288 0 0.2501269705 1.1336078495 4.1002019672 0 0.7596712332 1.9524803278 4.1364276729 0 -0.434871761 1.2854115773 3.4091592486 0 -0.1682274982 -2.8455262149 2.148929894 0 0.2134310058 -3.2778379217 1.3553455199 0 0.520022537 -2.2255499379 2.4598006521 0 1.6668407473 -0.876195724 2.9447013174 0 2.5565497114 -0.9753571202 3.3044561404 0 1.2323689194 -0.1481370361 3.4522764931 0 -1.14409442 2.9528550679 0.0548550466 0 -1.4745333101 2.4684767035 -0.7358857881 0 -0.1735984216 2.964055396 -0.0807420965 0 1.0446184837 0.1089726528 0.4560233865 0 1.3815397134 -0.256206758 1.3048433076 0 0.1014935358 0.2535436527 0.6165275173 0 -1.6997518292 1.3864222041 2.1765243737 0 -2.517578099 1.7298612855 2.5584150435 0 -1.4938241321 1.9797136196 1.4066650892 0 -2.1601971624 -1.1799520661 1.1749959403 0 -1.9942726316 -0.2862391743 1.5420413501 0 -1.4423591801 -1.7533063552 1.5279146887 0 1.5904866225 2.6394260963 -0.5970774274 0 1.5392078431 1.751886163 -0.1886119179 0 1.3787582011 2.4794762879 -1.5393654993 0 -1.9890401455 -1.0968567043 -1.5113550157 0 -2.6874018391 -1.6482381218 -1.8849301186 0 2.7890953101 -0.4325500473 -3.6536187896 0 -2.0926550808 -1.145547658 -0.5249209534 0 1.4566677262 -0.9118661227 -3.0234508348 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8338,-.4194,-3.7905;.8066,-3.2266,-.762;.9361,-1.0666,-.8838;-1.8239,1.5857,-2.2579;-1.8915,.6357,-2.0286;.7772,2.0295,-3.2183;1.2032,1.183,-3.4958;-.9386,1.6962,-2.6612;.8949,2.6439,-3.9531;.8649,-4.014,-.1743;.218,-4.6389,-.524;.7066,-1.6705,-1.626;-.2655,-1.552,-1.7117;.2501,1.1336,4.1002;.7597,1.9525,4.1364;-.4349,1.2854,3.4092;-.1682,-2.8455,2.1489;.2134,-3.2778,1.3553;.52,-2.2256,2.4598;1.6668,-.8762,2.9447;2.5566,-.9754,3.3045;1.2324,-.1481,3.4523;-1.1441,2.9529,.0549;-1.4745,2.4685,-.7359;-.1736,2.9641,-.0807;1.0446,.109,.456;1.3815,-.2562,1.3048;.1015,.2535,.6165;-1.6998,1.3864,2.1765;-2.5176,1.7299,2.5584;-1.4938,1.9797,1.4067;-2.1602,-1.18,1.175;-1.9943,-.2862,1.542;-1.4424,-1.7533,1.5279;1.5905,2.6394,-.5971;1.5392,1.7519,-.1886;1.3788,2.4795,-1.5394;-1.989,-1.0969,-1.5114;-2.6874,-1.6482,-1.8849;2.7891,-.4325,-3.6536;-2.0927,-1.1455,-.5249;1.4567,-.9119,-3.0235; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF100/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.7186370219 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0438802360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.255210 0.000000 3.110311 2.167280 0.000000 4.443944 5.684672 4.066990 0.000000 4.253910 4.878656 3.493381 0.979658 0.000000 2.727829 5.801725 3.880829 2.808036 3.237298 0.000000 1.747125 5.203379 3.457565 3.295143 3.468358 0.987393 0.000000 3.665740 5.557568 3.782440 0.979099 1.559793 1.834508 2.355255 0.000000 3.208105 6.682277 4.815601 3.374234 3.937102 0.965026 1.561500 2.434924 0.000000 5.190029 0.984277 3.032399 6.551900 5.714495 6.767319 6.176998 6.484090 7.655520 0.000000 5.575397 1.548499 3.661487 6.776553 5.876659 7.213818 6.610374 6.785211 8.078115 0.965024 0.000000 2.742386 1.782683 0.984023 4.171990 3.497237 4.028622 3.447458 3.887526 4.905532 2.761256 3.203882 0.000000 3.164125 2.203514 1.537827 3.545743 2.744141 4.022970 3.580606 3.450457 4.896555 3.114880 3.342636 0.983067 0.000000 8.196567 6.554554 5.491015 6.703060 6.511298 7.391940 7.655703 6.888142 8.219004 6.719149 7.396334 6.392260 6.423093 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.583,1.846,-1.2652;-.238,3.3804,-.1917;.5643,1.4196,-.6488;2.5033,-1.1832,1.8019;1.9833,-.3748,1.9913;3.7353,-.8172,-.6947;3.7624,.1385,-.9414;2.9823,-.998,.9683;4.6322,-1.1522,-.8158;-1.0375,3.9544,-.1968;-.9482,4.5192,.5806;1.0614,2.1607,-.234;1.1111,1.8894,.7096;-3.5125,-2.2458,-.9571;-3.2539,-2.9256,-1.5916;-2.8589,-2.3142,-.2237;-2.9434,1.9758,.3351;-2.3008,2.6882,.1306;-2.9946,1.4351,-.4771;-2.9494,.2478,-1.8769;-3.2584,.4041,-2.7774;-3.2321,-.6668,-1.632;.7905,-3.0174,.6263;1.3639,-2.3931,1.1269;.9908,-2.8023,-.3086;-.3276,-.0564,-1.112;-1.2222,.0985,-1.4903;-.5007,-.4194,-.232;-1.7492,-2.2856,1.1538;-2.0606,-2.8763,1.8514;-.8195,-2.5736,.9541;-1.6389,.3247,2.1414;-1.6942,-.5886,1.7897;-2.1024,.894,1.4859;1.5022,-2.0086,-1.9188;.8332,-1.3086,-1.7779;2.3293,-1.6204,-1.5672;.9428,1.0749,2.2989;1.0743,1.568,3.1179;3.5166,2.0002,-2.2156;-.0138,.8086,2.2839;2.6755,2.0077,-.9138; 0.3449847 0.2765247 0.2175524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.22D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74304792002 -1070.74304792 1 1.067088677151e+03 -5.083840671139e+03 1.669319866239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12595S Tue Nov 5 06:23:21 2024 -19.13065 -19.12975 -19.12871 -19.12783 -19.12716 -19.12485 -19.12362 -19.12191 -19.12065 -19.11281 -19.11120 -19.11091 -19.11086 -19.11080 -1.03118 -1.02451 -1.02197 -1.01987 -1.01603 -1.01423 -1.01064 -1.00625 -1.00420 -0.99930 -0.99681 -0.99469 -0.98805 -0.98693 -0.54630 -0.53971 -0.53914 -0.53707 -0.53495 -0.53215 -0.52984 -0.52777 -0.52707 -0.52567 -0.52454 -0.52267 -0.52036 -0.51746 -0.44155 -0.43641 -0.43110 -0.42969 -0.42064 -0.40861 -0.40094 -0.39700 -0.39421 -0.39158 -0.38626 -0.37720 -0.37539 -0.36574 -0.33321 -0.32942 -0.32852 -0.32757 -0.32706 -0.32408 -0.32280 -0.32182 -0.31824 -0.31732 -0.31566 -0.31209 -0.31200 -0.31147 -0.00276 0.02494 0.03409 0.04178 0.06268 0.06399 0.06872 0.07136 0.08470 0.09755 0.10111 0.10641 0.11158 0.11277 0.11857 0.12355 0.12712 0.13415 0.14037 0.14395 0.14749 0.15302 0.15914 0.16151 0.16560 0.16826 0.17195 0.17411 0.18311 0.18417 0.19012 0.19264 0.19531 0.20116 0.20486 0.20631 0.21615 0.22093 0.22340 0.22465 0.23462 0.23616 0.23673 0.24230 0.25112 0.25250 0.25496 0.25850 0.26063 0.26838 0.26949 0.27504 0.27636 0.27919 0.28099 0.28295 0.28612 0.29122 0.29628 0.29892 0.29972 0.30559 0.30614 0.30939 0.31995 0.32203 0.32906 0.34973 0.35950 0.37232 0.38456 0.39275 0.40883 0.41961 0.43740 0.44608 0.46064 0.46801 0.48005 0.48182 0.48933 0.50075 0.50405 0.50858 0.51666 0.52097 0.53425 0.54151 0.55777 0.56736 0.57036 0.57433 0.57757 0.58818 0.59424 0.59986 0.60357 0.60993 0.62340 0.62739 0.63114 0.64159 0.64665 0.65846 0.66684 0.67276 0.67494 0.68737 0.69386 0.69952 0.72433 0.73537 0.94211 0.95707 0.95946 0.96868 0.97185 0.97346 0.97869 0.99615 1.00136 1.00522 1.01310 1.01665 1.02214 1.03141 1.03486 1.04218 1.04401 1.04875 1.05615 1.06375 1.07472 1.08379 1.08528 1.08701 1.09143 1.09829 1.10376 1.10599 1.11198 1.11531 1.11802 1.12209 1.12803 1.13794 1.14594 1.14840 1.15530 1.16518 1.18345 1.19065 1.20745 1.22426 1.23461 1.24786 1.25054 1.26021 1.26492 1.27493 1.28622 1.28940 1.30342 1.31165 1.31786 1.32223 1.32471 1.33453 1.33974 1.34302 1.35353 1.36430 1.36641 1.37562 1.38121 1.38784 1.39555 1.39798 1.40402 1.43009 1.43739 1.43823 1.44719 1.45249 1.46460 1.46491 1.48713 1.49366 1.50122 1.51924 1.52771 1.54496 1.55822 1.56507 1.57783 1.58162 1.58531 1.59463 1.60557 1.60711 1.62284 1.62963 1.63119 1.64331 1.65591 1.66368 1.66615 1.69018 1.70397 1.71821 1.71920 1.73238 1.74127 1.76026 1.76138 1.76988 1.78349 1.80406 1.81486 1.81962 1.83419 1.85981 1.87212 1.88997 2.02109 2.02481 2.03188 2.04329 2.04904 2.04959 2.06098 2.16888 2.20456 2.24167 2.25668 2.27221 2.29166 2.30551 2.31099 2.32048 2.32625 2.33505 2.35014 2.36227 2.37714 2.39311 2.41081 2.42494 2.44538 2.45447 2.48300 2.55769 2.57291 2.57914 2.58280 2.59079 2.59927 2.60277 2.63082 2.67781 2.69542 2.69932 2.71029 2.72055 2.72742 2.73592 2.74208 2.74997 2.76491 2.77420 2.78115 2.78912 2.79942 2.82076 2.83045 2.83777 2.85216 2.86552 2.88557 2.90797 3.06805 3.07143 3.07601 3.08147 3.08838 3.09351 3.09855 3.10218 3.10782 3.11331 3.11458 3.12109 3.12426 3.12860 3.13737 3.14414 3.14663 3.15003 3.15164 3.15341 3.16222 3.16829 3.17378 3.17529 3.17722 3.18796 3.19506 3.20690 3.29231 3.30102 3.30621 3.31220 3.31474 3.32006 3.32701 3.33459 3.34184 3.34650 3.34854 3.37314 3.38563 3.40091 3.67722 3.69281 3.70371 3.71101 3.71788 3.72232 3.73277 3.73746 3.74055 3.74334 3.75151 3.75858 3.79169 3.80422 3.90168 3.90957 3.91289 3.92137 3.92550 3.93027 3.93710 3.94891 3.95153 3.95624 3.96033 3.96904 3.97414 3.99104 4.99887 5.00856 5.01552 5.02187 5.03018 5.03657 5.03889 5.04548 5.05116 5.06338 5.07789 5.09067 5.17954 5.23250 5.36906 5.37702 5.39478 5.40065 5.40802 5.42468 5.45363 5.46136 5.47472 5.48175 5.48514 5.49308 5.51594 5.55127 5.65293 5.65694 5.67030 5.67651 5.67734 5.68014 5.68167 5.68934 5.69218 5.73320 5.75069 5.75695 5.77561 5.78738 49.87851 49.87963 49.89376 49.91077 49.91961 49.92226 49.92617 49.93102 49.93599 49.94297 49.94712 49.95904 49.96301 49.97758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.736903 0.407012 0.372286 -0.791767 0.418057 -0.768680 0.428943 0.381399 0.340984 -0.737179 0.312239 -0.755785 0.399304 -0.720915 0.309566 0.423704 -0.775756 0.398787 0.382408 -0.789326 0.350055 0.418808 -0.833389 0.409179 0.382036 -0.729849 0.456343 0.344992 -0.800082 0.329576 0.477319 -0.808165 0.403128 0.398717 -0.760674 0.370192 0.386890 -0.785078 0.338856 0.315349 0.429745 0.407676 -0.00000 0.5941 0.8696 -2.6865 2.8856 -105.6482 -106.1026 -86.4272 19.4894 4.1071 6.1937 -6.2555 -6.7099 12.9655 19.4894 4.1071 6.1937 118.3378 19.7562 -25.4058 -34.0120 -56.0593 -89.7803 -29.1797 38.1794 44.7242 9.7446 -3203.5500 -2385.4457 -1058.1831 -120.2603 -58.0903 215.5393 192.0570 114.8007 -19.5608 -1016.4604 -594.8555 -516.3573 -0.0998 -33.2309 178.4340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF100water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7430479 RMSD=1.155e-09 Dipole=1.1166432,-0.0776599,-0.1894891 Quadrupole=7.2805222,-12.0206978,4.7401756,5.318313,2.8846683,12.7911207 PG=C01 [X(H28O14)] 0 1.8337847941 -0.4194332928 -3.7905394264 0 0.8066462249 -3.2265629166 -0.7620373294 0 0.9360669003 -1.0665779799 -0.8837640752 0 -1.8239280699 1.5857238547 -2.2578555242 0 -1.8915469928 0.6356701942 -2.0286065502 0 0.7771688654 2.0294747616 -3.2182969346 0 1.2031719403 1.1830318861 -3.4957873314 0 -0.9386443396 1.6962039098 -2.6612182178 0 0.8948850911 2.6438959563 -3.9530795896 0 0.8649008761 -4.0139614586 -0.1743210626 0 0.2180020056 -4.638891199 -0.5239712562 0 0.7065992844 -1.6704608394 -1.6260379625 0 -0.2655432323 -1.5520133183 -1.7116518288 0 0.2501269705 1.1336078495 4.1002019672 0 0.7596712332 1.9524803278 4.1364276729 0 -0.434871761 1.2854115773 3.4091592486 0 -0.1682274982 -2.8455262149 2.148929894 0 0.2134310058 -3.2778379217 1.3553455199 0 0.520022537 -2.2255499379 2.4598006521 0 1.6668407473 -0.876195724 2.9447013174 0 2.5565497114 -0.9753571202 3.3044561404 0 1.2323689194 -0.1481370361 3.4522764931 0 -1.14409442 2.9528550679 0.0548550466 0 -1.4745333101 2.4684767035 -0.7358857881 0 -0.1735984216 2.964055396 -0.0807420965 0 1.0446184837 0.1089726528 0.4560233865 0 1.3815397134 -0.256206758 1.3048433076 0 0.1014935358 0.2535436527 0.6165275173 0 -1.6997518292 1.3864222041 2.1765243737 0 -2.517578099 1.7298612855 2.5584150435 0 -1.4938241321 1.9797136196 1.4066650892 0 -2.1601971624 -1.1799520661 1.1749959403 0 -1.9942726316 -0.2862391743 1.5420413501 0 -1.4423591801 -1.7533063552 1.5279146887 0 1.5904866225 2.6394260963 -0.5970774274 0 1.5392078431 1.751886163 -0.1886119179 0 1.3787582011 2.4794762879 -1.5393654993 0 -1.9890401455 -1.0968567043 -1.5113550157 0 -2.6874018391 -1.6482381218 -1.8849301186 0 2.7890953101 -0.4325500473 -3.6536187896 0 -2.0926550808 -1.145547658 -0.5249209534 0 1.4566677262 -0.9118661227 -3.0234508348 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8338,-.4194,-3.7905;.8066,-3.2266,-.762;.9361,-1.0666,-.8838;-1.8239,1.5857,-2.2579;-1.8915,.6357,-2.0286;.7772,2.0295,-3.2183;1.2032,1.183,-3.4958;-.9386,1.6962,-2.6612;.8949,2.6439,-3.9531;.8649,-4.014,-.1743;.218,-4.6389,-.524;.7066,-1.6705,-1.626;-.2655,-1.552,-1.7117;.2501,1.1336,4.1002;.7597,1.9525,4.1364;-.4349,1.2854,3.4092;-.1682,-2.8455,2.1489;.2134,-3.2778,1.3553;.52,-2.2256,2.4598;1.6668,-.8762,2.9447;2.5566,-.9754,3.3045;1.2324,-.1481,3.4523;-1.1441,2.9529,.0549;-1.4745,2.4685,-.7359;-.1736,2.9641,-.0807;1.0446,.109,.456;1.3815,-.2562,1.3048;.1015,.2535,.6165;-1.6998,1.3864,2.1765;-2.5176,1.7299,2.5584;-1.4938,1.9797,1.4067;-2.1602,-1.18,1.175;-1.9943,-.2862,1.542;-1.4424,-1.7533,1.5279;1.5905,2.6394,-.5971;1.5392,1.7519,-.1886;1.3788,2.4795,-1.5394;-1.989,-1.0969,-1.5114;-2.6874,-1.6482,-1.8849;2.7891,-.4325,-3.6536;-2.0927,-1.1455,-.5249;1.4567,-.9119,-3.0235; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF100/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1276.7186370219 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0438802360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.255210 0.000000 3.110311 2.167280 0.000000 4.443944 5.684672 4.066990 0.000000 4.253910 4.878656 3.493381 0.979658 0.000000 2.727829 5.801725 3.880829 2.808036 3.237298 0.000000 1.747125 5.203379 3.457565 3.295143 3.468358 0.987393 0.000000 3.665740 5.557568 3.782440 0.979099 1.559793 1.834508 2.355255 0.000000 3.208105 6.682277 4.815601 3.374234 3.937102 0.965026 1.561500 2.434924 0.000000 5.190029 0.984277 3.032399 6.551900 5.714495 6.767319 6.176998 6.484090 7.655520 0.000000 5.575397 1.548499 3.661487 6.776553 5.876659 7.213818 6.610374 6.785211 8.078115 0.965024 0.000000 2.742386 1.782683 0.984023 4.171990 3.497237 4.028622 3.447458 3.887526 4.905532 2.761256 3.203882 0.000000 3.164125 2.203514 1.537827 3.545743 2.744141 4.022970 3.580606 3.450457 4.896555 3.114880 3.342636 0.983067 0.000000 8.196567 6.554554 5.491015 6.703060 6.511298 7.391940 7.655703 6.888142 8.219004 6.719149 7.396334 6.392260 6.423093 0.000000 8.343650 7.128791 5.860730 6.906255 6.838903 7.355148 7.683713 7.011273 8.120127 7.361525 8.090668 6.806947 6.894387 0.965142 0.000000 7.738796 6.268825 5.083357 5.842493 5.666865 6.778337 7.097320 6.105081 7.603703 6.527947 7.140947 5.949231 5.856822 0.984788 1.549462 0.000000 6.720958 3.093428 3.685289 6.465066 5.704417 7.312081 7.069148 6.660209 8.276381 2.798230 3.241872 4.049257 4.072682 4.451516 5.275605 4.327115 0.000000 6.105420 2.199510 3.228852 6.392205 5.585482 7.028768 6.664266 6.496242 7.981898 1.818288 2.320413 3.422795 3.551670 5.195810 5.948868 5.045958 0.980986 0.000000 6.637377 3.385915 3.563107 6.502014 5.843633 7.100152 6.895952 6.613070 8.060835 3.202492 3.849458 4.127592 4.297881 3.748026 4.508264 3.760313 0.977087 1.555998 0.000000 6.752775 4.472591 3.902233 6.731502 6.299338 6.871462 6.777559 6.695680 7.782438 4.496330 5.318712 4.737571 5.086498 2.716905 3.200715 3.050486 2.806954 3.225885 1.836049 0.000000 7.153349 4.966534 4.491712 7.529079 7.128992 7.398751 7.261789 7.412347 8.278402 4.919012 5.791990 5.311804 5.784296 3.224985 3.534569 3.751085 3.501026 3.819772 2.534535 0.964800 0.000000 7.272804 5.236257 4.442136 6.704687 6.357144 7.031767 7.074493 6.744606 7.921404 5.313364 6.083285 5.327587 5.557046 1.739965 2.259225 2.199230 3.307006 3.902612 2.409998 0.988164 1.568311 0.000000 5.918374 6.531302 4.622112 2.771255 3.204504 3.906073 4.609663 2.999739 4.507375 7.254317 7.734660 5.255998 4.917951 4.649553 4.613492 3.812443 6.241690 6.508125 5.947178 5.560054 6.299645 5.177471 0.000000 5.349383 6.134977 4.281293 1.793801 2.281273 3.380126 4.054569 2.142542 3.999406 6.914500 7.309190 4.762406 4.310234 5.305099 5.384920 4.434178 6.186051 6.343706 6.018683 5.882328 6.665882 5.631580 0.984420 0.000000 5.407419 6.304665 4.257019 3.059936 3.488108 3.409054 4.090241 2.975164 4.029784 7.055491 7.625916 4.964013 4.802416 4.583708 4.436079 3.881433 6.222757 6.416648 5.819577 5.223797 5.867900 4.913726 0.979987 1.538585 0.000000 4.351470 3.558947 1.785702 4.215981 3.882250 4.154574 4.098237 4.021173 5.088069 4.174712 4.917916 2.759641 3.028896 3.867962 4.126147 3.506267 3.614691 3.601408 3.120949 2.747951 3.402246 3.013119 3.610965 3.651579 3.150185 0.000000 5.118017 3.664084 2.375952 5.134253 4.756094 5.103763 5.014906 4.992475 6.024382 4.071310 4.889407 3.323511 3.673042 3.320498 3.644570 3.178692 3.133502 3.239951 2.440174 1.776209 2.428225 2.155319 4.270758 4.443605 3.835152 0.983548 0.000000 4.782883 3.809045 2.165666 3.707294 3.333911 4.279760 4.357611 3.729179 5.217716 4.406794 5.024961 3.016131 2.969035 3.596191 3.963494 3.025100 3.467743 3.609576 3.117487 3.024403 3.842194 3.079237 3.025433 3.036249 2.812247 0.967547 1.540176 0.000000 7.166090 6.016378 4.725475 4.440593 4.275926 5.970992 6.375222 4.907036 6.773878 6.424022 6.875671 5.440086 5.080283 2.750723 3.195372 1.769043 4.500635 5.107830 4.248998 4.128375 4.996632 3.546794 2.695171 3.115076 3.148543 3.481892 3.598946 2.638463 0.000000 7.991436 6.829496 5.621062 4.868099 4.757093 6.656991 7.127157 5.453323 7.408099 7.204201 7.585876 6.282289 5.837451 3.223789 3.644180 2.293244 5.159583 5.829480 4.988188 4.944705 5.798410 4.288119 3.106442 3.533541 3.739335 4.442587 4.551816 3.579103 0.965728 0.000000 6.621165 6.091038 4.519992 3.700393 3.710219 5.152685 5.651772 4.115371 5.905416 6.632288 7.103776 5.230958 4.868847 3.318494 3.539857 2.369265 5.058765 5.528038 4.780054 4.528971 5.360931 4.018010 1.701971 2.197677 2.219077 3.293491 3.643820 2.479721 0.993521 1.561098 0.000000 6.417696 4.091806 3.719973 4.421143 3.692117 6.183006 6.221910 4.947828 7.088900 4.359299 4.528419 4.037934 3.472878 4.440614 5.206519 3.747833 2.773198 3.172974 3.150806 4.227333 5.179205 4.214280 4.400827 4.175241 4.764058 3.528327 3.662522 2.735332 2.793089 3.241695 3.237470 0.000000 6.565682 4.668986 3.883343 4.239396 3.689173 5.975302 6.145090 4.765692 6.865077 5.001668 5.301712 4.387198 3.895794 3.687476 4.396238 2.896195 3.201984 3.722697 3.305282 3.964752 4.928587 3.752237 3.664186 3.612138 4.063582 3.251228 3.384269 2.353758 1.813038 2.317655 2.324504 0.980294 0.000000 6.387354 3.531627 3.456111 5.062289 4.307879 6.462373 6.392065 5.449925 7.405363 3.651249 3.910708 3.817369 3.452565 4.220835 5.038465 3.713209 1.789418 2.257348 2.223144 3.527567 4.444387 3.665230 4.940326 4.790541 5.143057 3.286654 3.203978 2.691014 3.216340 3.788203 3.735343 0.984164 1.567512 0.000000 4.428771 5.920426 3.774244 3.940393 4.264841 2.811462 3.267050 3.398065 3.427336 6.706174 7.406954 4.518312 4.717551 5.111603 4.854711 4.688855 6.381092 6.381399 5.844518 4.990954 5.405728 4.929100 2.828637 3.072920 1.866543 2.794671 3.470685 3.063066 4.482026 5.259338 3.736734 5.638752 5.097631 5.745419 0.000000 4.216075 5.064624 2.964921 3.952222 4.049889 3.136359 3.372525 3.500948 3.921996 5.805161 6.534530 3.804194 4.061099 4.520832 4.399305 4.130199 5.432830 5.425828 4.885983 4.091547 4.546907 4.118289 2.949867 3.145735 2.101118 1.832850 2.507530 2.227174 4.027194 4.899403 3.434545 4.913319 4.431095 4.911474 0.978366 0.000000 3.698447 5.787092 3.633220 3.401797 3.786010 1.839354 2.353547 2.691175 2.467222 6.655233 7.283511 4.204912 4.357329 5.906767 5.733727 5.403975 6.659755 6.548588 6.234423 5.608064 6.065120 5.642896 3.021657 2.964283 2.184539 3.116491 3.946327 3.351724 4.947709 5.703960 4.144947 5.769175 5.340561 5.939980 0.978938 1.542617 0.000000 4.501952 3.593465 2.991829 2.789402 1.810719 4.509935 4.396144 3.197922 5.317168 4.294431 4.288586 2.758377 1.793803 6.440374 6.982215 5.683494 4.446447 4.222029 4.831089 5.768067 6.623382 5.992928 4.423473 3.684789 4.672632 3.811520 4.471965 3.274415 4.455425 4.983243 4.269118 2.693080 3.159170 3.157047 5.254400 4.723719 4.912536 0.000000 5.057908 3.995043 3.803970 3.367962 2.422863 5.225580 5.074201 3.853060 5.960909 4.598009 4.386067 3.403933 2.429955 7.224233 7.816920 6.458140 4.904260 4.644331 5.431164 6.548345 7.408207 6.789748 5.226339 4.442825 5.554057 4.742977 5.354315 4.201429 5.165271 5.584238 5.041950 3.140125 3.752280 3.634375 6.192169 5.683535 5.804403 0.965033 0.000000 0.965162 4.483063 3.392315 5.225090 5.068547 3.209193 2.269398 4.405961 3.625221 5.351126 5.839394 3.159161 3.788832 8.307885 8.395937 7.951616 6.945343 6.310264 6.762946 6.707765 6.983088 7.279975 6.378380 5.925171 5.751516 4.497289 5.157388 5.091962 7.579510 8.451400 7.054707 6.954828 7.063774 6.818936 4.496237 4.282552 3.865102 5.278369 5.882022 0.000000 5.158337 3.576702 3.050928 3.245785 2.339712 5.056771 5.011068 3.737788 5.919253 4.134955 4.188387 3.053493 2.216277 5.663474 6.281856 4.912718 3.707132 3.660614 4.111089 5.122952 6.025629 5.279083 4.246506 3.672568 4.557292 3.518318 4.026039 2.841593 3.723312 4.237393 3.722483 1.701606 2.240630 2.237496 5.281739 4.658181 5.120606 0.993055 1.567178 5.841969 0.000000 0.986475 3.300658 2.207537 4.193614 3.820357 3.025090 2.162397 3.559601 3.717964 4.253319 4.655363 1.758076 2.257569 7.509070 7.743006 7.055808 5.756114 5.130041 5.715690 5.971958 6.423097 6.524464 5.583547 5.025098 5.132258 3.649471 4.378317 4.055135 6.502681 7.343744 6.057439 5.548021 5.757093 5.461438 4.303123 3.890848 3.702672 3.767434 4.360251 1.549909 4.346832 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.583,1.846,-1.2652;-.238,3.3804,-.1917;.5643,1.4196,-.6488;2.5033,-1.1832,1.8019;1.9833,-.3748,1.9913;3.7353,-.8172,-.6947;3.7624,.1385,-.9414;2.9823,-.998,.9683;4.6322,-1.1522,-.8158;-1.0375,3.9544,-.1968;-.9482,4.5192,.5806;1.0614,2.1607,-.234;1.1111,1.8894,.7096;-3.5125,-2.2458,-.9571;-3.2539,-2.9256,-1.5916;-2.8589,-2.3142,-.2237;-2.9434,1.9758,.3351;-2.3008,2.6882,.1306;-2.9946,1.4351,-.4771;-2.9494,.2478,-1.8769;-3.2584,.4041,-2.7774;-3.2321,-.6668,-1.632;.7905,-3.0174,.6263;1.3639,-2.3931,1.1269;.9908,-2.8023,-.3086;-.3276,-.0564,-1.112;-1.2222,.0985,-1.4903;-.5007,-.4194,-.232;-1.7492,-2.2856,1.1538;-2.0606,-2.8763,1.8514;-.8195,-2.5736,.9541;-1.6389,.3247,2.1414;-1.6942,-.5886,1.7897;-2.1024,.894,1.4859;1.5022,-2.0086,-1.9188;.8332,-1.3086,-1.7779;2.3293,-1.6204,-1.5672;.9428,1.0749,2.2989;1.0743,1.568,3.1179;3.5166,2.0002,-2.2156;-.0138,.8086,2.2839;2.6755,2.0077,-.9138; 0.3449847 0.2765247 0.2175524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.04D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75402682392 -1070.78018738436 -0.026160560438 -1070.78029264026 -0.000105255901 -1070.78031193146 -0.000019291196 -1070.78032224268 -0.000010311225 -1070.78032231885 -0.000000076170 -1070.78032234557 -0.000000026719 -1070.78032234588 -0.000000000306 -1070.78032235 8 1.066991511148e+03 -5.084173294603e+03 1.669712381280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.89226 1.90039 1.91946 1.94453 1.96032 1.99826 2.01017 2.03140 2.04978 2.10375 2.12160 2.12502 2.14010 2.14576 2.16864 2.18206 2.21600 2.22254 2.22675 2.23594 2.24133 2.24459 2.25755 2.26416 2.26969 2.27556 2.29207 2.32207 2.35538 2.36862 2.40099 2.40414 2.69617 2.69956 2.71177 2.73209 2.74072 2.74393 2.75813 2.77157 2.77611 2.78400 2.80021 2.80898 2.81630 2.83128 2.84225 2.85951 2.86998 2.88058 2.90642 2.91679 2.92424 2.93788 2.94269 2.96006 2.97578 2.99390 3.01244 3.05481 3.10727 3.12129 3.13085 3.13892 3.15313 3.16088 3.16607 3.17822 3.18696 3.20938 3.21395 3.21880 3.22352 3.23978 3.24909 3.26253 3.26442 3.27129 3.27914 3.28785 3.29209 3.30210 3.31385 3.32081 3.33330 3.33587 3.34545 3.35580 3.36576 3.36991 3.38085 3.39092 3.39307 3.40154 3.41782 3.42420 3.42976 3.43486 3.44302 3.44810 3.45510 3.46236 3.47059 3.47450 3.47594 3.48795 3.49091 3.49742 3.50330 3.51552 3.51906 3.52814 3.52935 3.53065 3.53859 3.55196 3.56187 3.56844 3.57273 3.57996 3.60123 3.60763 3.61554 3.62096 3.62244 3.63748 3.64100 3.66505 3.67705 3.75859 3.78780 3.82413 3.83119 3.84642 3.85303 3.85628 3.87463 3.91633 3.93334 3.96789 3.97948 3.98981 4.00133 4.01566 4.02785 4.04040 4.04083 4.04321 4.05560 4.05914 4.07206 4.11172 4.12139 4.13666 4.14552 4.14999 4.16671 4.16917 4.17330 4.18340 4.19147 4.20051 4.20564 4.21945 4.23201 4.24637 4.25129 4.26336 4.26704 4.28060 4.29990 4.32095 4.32889 4.33439 4.34337 4.35350 4.36308 4.37555 4.37803 4.39141 4.39718 4.41299 4.42139 4.43471 4.44419 4.46212 4.63787 4.63916 4.64574 4.65117 4.65205 4.66241 4.66946 4.71840 4.73146 4.74679 4.76573 4.77628 4.79111 4.79684 4.84347 4.85434 4.85856 4.86626 4.86751 4.88043 4.88639 4.88936 4.89342 4.90392 4.91586 4.92006 4.92516 4.95339 5.02953 5.03134 5.04029 5.05068 5.05105 5.05366 5.07958 5.09509 5.12541 5.14272 5.15293 5.15815 5.16267 5.18423 5.18894 5.19680 5.20339 5.21080 5.22724 5.23241 5.24491 5.25623 5.26399 5.26591 5.27382 5.27816 5.28702 5.28897 5.29775 5.30140 5.30806 5.30993 5.31459 5.32340 5.33144 5.33737 5.34345 5.35273 5.35845 5.36414 5.37214 5.38246 5.38763 5.39141 5.39695 5.40408 5.41393 5.41896 5.42151 5.42280 5.42625 5.43587 5.44282 5.44595 5.45189 5.45710 5.46840 5.47705 5.48519 5.49236 5.50289 5.50693 5.51250 5.52071 5.54045 5.56018 5.56180 5.56737 5.56943 5.57506 5.57717 5.58260 5.58546 5.58658 5.58758 5.59139 5.59637 5.60046 5.60771 5.61481 5.61906 5.62356 5.62935 5.63755 5.64537 5.65243 5.67750 5.68657 5.69712 5.70439 5.71119 5.72381 5.73000 5.73207 5.74399 5.75187 5.76875 5.78469 5.80312 5.81189 5.83571 5.85983 5.89607 5.90994 5.92302 5.92925 5.93868 5.97094 5.97389 5.98058 5.99863 6.02462 6.93168 6.93862 6.95100 6.95654 6.96548 6.97665 6.97842 6.98335 6.98787 6.99842 6.99930 7.01539 7.02099 7.02230 7.02819 7.03571 7.04095 7.04813 7.05741 7.07405 7.08363 7.09270 7.10754 7.13035 7.13861 7.14742 7.15355 7.18238 14.37307 14.37406 14.37608 14.38058 14.38455 14.38656 14.38904 14.38974 14.39223 14.39739 14.39913 14.40103 14.40507 14.40883 14.41263 14.41524 14.41981 14.42100 14.42425 14.42900 14.43206 14.43669 14.44046 14.44201 14.44557 14.44891 14.45179 14.45703 14.46197 14.46537 14.47215 14.47998 14.48027 14.48757 14.48856 14.49411 14.49825 14.50797 14.51198 14.52273 14.52968 14.55694 14.66755 14.66998 14.67326 14.67473 14.67616 14.67800 14.68102 14.68455 14.69719 14.70667 14.71150 14.71561 14.73675 14.75659 15.05350 15.05821 15.05927 15.06179 15.06439 15.06660 15.06864 15.06902 15.07607 15.07721 15.08087 15.08123 15.08811 15.10036 50.01205 50.01454 50.02328 50.02722 50.02788 50.03766 50.04906 50.05803 50.06663 50.07287 50.08370 50.10801 50.12219 50.12814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.815828 0.489836 0.419297 -0.902100 0.464390 -0.753018 0.477352 0.435740 0.301930 -0.797191 0.289947 -0.851110 0.419512 -0.808788 0.290149 0.518792 -0.851665 0.445003 0.414991 -0.778266 0.294913 0.477003 -0.889396 0.457993 0.400684 -0.757780 0.467399 0.358718 -0.852934 0.301710 0.551502 -0.922753 0.465645 0.461221 -0.869013 0.426027 0.424373 -0.818636 0.305968 0.294530 0.509006 0.504848 -0.00000 0.4980 0.8134 -2.5805 2.7511 -103.8029 -104.7216 -85.4993 18.8030 4.1252 5.9667 -5.7950 -6.7137 12.5087 18.8030 4.1252 5.9667 114.6883 18.5326 -23.9790 -32.9758 -54.5197 -87.4876 -28.8020 36.8056 43.3029 9.5492 -3159.2639 -2364.4799 -1048.4546 -114.0578 -57.4516 203.2347 186.5228 113.7972 -18.1964 -1003.1826 -591.1539 -509.8183 0.1001 -32.2383 172.1693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7803223 RMSD=6.620e-09 Dipole=1.0689265,-0.0755159,-0.1523624 Quadrupole=7.0041307,-11.7502269,4.7460962,5.1224132,2.8905493,12.2505678 PG=C01 [X(H28O14)] 0 1.8337847941 -0.4194332928 -3.7905394264 0 0.8066462249 -3.2265629166 -0.7620373294 0 0.9360669003 -1.0665779799 -0.8837640752 0 -1.8239280699 1.5857238547 -2.2578555242 0 -1.8915469928 0.6356701942 -2.0286065502 0 0.7771688654 2.0294747616 -3.2182969346 0 1.2031719403 1.1830318861 -3.4957873314 0 -0.9386443396 1.6962039098 -2.6612182178 0 0.8948850911 2.6438959563 -3.9530795896 0 0.8649008761 -4.0139614586 -0.1743210626 0 0.2180020056 -4.638891199 -0.5239712562 0 0.7065992844 -1.6704608394 -1.6260379625 0 -0.2655432323 -1.5520133183 -1.7116518288 0 0.2501269705 1.1336078495 4.1002019672 0 0.7596712332 1.9524803278 4.1364276729 0 -0.434871761 1.2854115773 3.4091592486 0 -0.1682274982 -2.8455262149 2.148929894 0 0.2134310058 -3.2778379217 1.3553455199 0 0.520022537 -2.2255499379 2.4598006521 0 1.6668407473 -0.876195724 2.9447013174 0 2.5565497114 -0.9753571202 3.3044561404 0 1.2323689194 -0.1481370361 3.4522764931 0 -1.14409442 2.9528550679 0.0548550466 0 -1.4745333101 2.4684767035 -0.7358857881 0 -0.1735984216 2.964055396 -0.0807420965 0 1.0446184837 0.1089726528 0.4560233865 0 1.3815397134 -0.256206758 1.3048433076 0 0.1014935358 0.2535436527 0.6165275173 0 -1.6997518292 1.3864222041 2.1765243737 0 -2.517578099 1.7298612855 2.5584150435 0 -1.4938241321 1.9797136196 1.4066650892 0 -2.1601971624 -1.1799520661 1.1749959403 0 -1.9942726316 -0.2862391743 1.5420413501 0 -1.4423591801 -1.7533063552 1.5279146887 0 1.5904866225 2.6394260963 -0.5970774274 0 1.5392078431 1.751886163 -0.1886119179 0 1.3787582011 2.4794762879 -1.5393654993 0 -1.9890401455 -1.0968567043 -1.5113550157 0 -2.6874018391 -1.6482381218 -1.8849301186 0 2.7890953101 -0.4325500473 -3.6536187896 0 -2.0926550808 -1.145547658 -0.5249209534 0 1.4566677262 -0.9118661227 -3.0234508348