Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF16 gas 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 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:.0619,-.6016,-1.0141;1.4647,-1.8934,1.2842;1.7486,-.8747,-1.7912;-3.1366,-2.9489,-1.1239;-4.0207,-3.3083,-1.0412;1.0186,.7844,2.7632;1.1794,.8534,3.7061;-2.7813,-2.8956,-.2064;1.8957,.963,2.3106;.5465,-1.6299,1.4698;.6271,-.8414,2.0406;2.7212,-.8245,-1.7982;2.9077,.126,-1.7607;3.2915,1.0325,1.5319;3.4712,.1044,1.3008;3.207,1.4913,.6771;-2.6023,-.3623,-1.5853;-2.9132,-1.2965,-1.615;-2.8279,-.0536,-.6857;3.241,-1.6421,.6339;3.0999,-1.4019,-.3249;3.9306,-2.3077,.6541;-2.9176,.337,1.0774;-3.7339,.6835,1.4415;-2.2094,1.0209,1.2769;-1.844,1.9953,-2.8683;-2.1788,1.1167,-2.6112;-2.5868,2.5909,-2.7611;-1.0863,2.1194,1.5062;-.3732,1.7418,2.0523;-.6677,2.284,.6394;-2.253,-2.4453,1.3762;-1.2916,-2.4392,1.4822;-2.5102,-1.5118,1.4428;2.8195,2.0112,-1.074;3.2511,2.7603,-1.4874;1.8458,2.1786,-1.1131;.1691,2.0529,-.9859;.1519,1.0631,-.9375;-.8722,-.6817,-1.3046;-.459,2.2426,-1.7142;.1309,-1.0019,-.1201; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520703/Gau-2669049.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520703/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF16/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF16 gas 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 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 40 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8771 1.6688 0.9815 0.982 0.9732 1.9082 0.9739 0.9579 0.9854 1.7383 0.959 1.003 1.8217 1.8327 1.7281 1.5999 0.9767 1.7592 0.9693 1.6271 2.0083 0.9732 0.9738 1.8836 1.8673 0.985 0.9775 1.8491 1.7816 1.808 0.9985 0.9586 0.9586 1.0045 1.9281 1.5876 0.9747 0.958 1.8197 0.9744 0.9765 1.8426 0.9673 0.9706 0.9583 0.9888 1.6861 0.9912 0.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 18 19 19 27 4 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 17 25 25 30 29 8 8 33 23 13 13 13 16 16 36 35 31 31 31 37 37 39 1 26 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 17 17 17 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 27 29 29 29 31 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 40 41 39 40 42 40 42 42 20 12 8 18 18 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 40 27 40 40 17 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 26 30 31 31 38 33 34 34 32 16 36 37 36 37 37 38 37 39 41 39 41 41 17 38 96.644 136.1202 104.7408 98.4147 111.1661 107.6383 155.1872 153.2325 105.8223 119.9786 99.5133 106.5055 119.3544 118.11 99.6647 113.3318 98.5796 104.6066 98.4622 105.0426 104.0265 101.9815 105.5566 157.7021 103.601 111.8356 104.8891 161.0511 104.7395 144.5066 98.1159 108.1076 97.7975 90.481 159.0118 96.6123 103.1401 124.8209 97.7082 123.2619 106.7982 119.3859 107.8036 88.1199 106.1919 117.0333 117.7876 105.3437 102.509 115.7636 161.0766 109.3025 106.9588 104.4263 163.0258 113.939 103.4433 104.4679 164.8461 92.8792 124.5087 100.8792 121.914 106.7695 107.1046 164.4938 120.5857 94.2621 109.8815 95.4778 124.5153 102.6074 162.9782 158.8431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 6 6 14 17 12 23 6 1 1 4 6 6 14 17 12 23 6 1 1 8 9 11 16 19 21 25 30 39 42 8 9 11 16 19 21 25 30 39 42 32 14 10 35 23 20 29 29 38 10 32 14 10 35 23 20 29 29 38 10 1 1 13 4 2 4 1 1 6 4 1 1 13 4 2 4 1 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3517 165.9235 167.4277 167.7466 176.829 178.2302 167.326 185.7611 189.3849 168.6827 186.503 179.871 184.9829 180.8355 188.5979 177.3656 180.002 180.7869 176.606 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 18 18 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 19 27 40 18 18 18 27 27 27 40 40 40 18 19 40 18 19 27 19 19 24 24 34 34 19 24 25 28 41 27 28 25 30 29 29 29 8 33 13 16 36 35 35 35 31 37 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 31 31 31 32 32 35 35 35 37 37 37 38 38 38 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 18 18 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 18 18 18 23 23 23 23 23 23 23 23 23 27 27 27 40 40 40 29 29 29 29 29 29 34 34 34 27 27 41 41 31 31 38 38 38 34 34 37 37 37 38 38 38 41 41 41 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 17 17 17 11 42 15 21 22 13 21 33 34 33 34 17 17 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 4 4 4 24 25 34 24 25 34 24 25 34 26 26 26 1 1 1 30 31 30 31 30 31 32 32 32 17 17 38 38 38 38 37 39 41 23 23 38 38 38 31 39 41 26 26 26 62.2631 171.7551 -51.7241 -1.6838 104.8849 -102.0715 4.4971 149.1358 -104.2955 -142.0666 -20.1236 106.4779 79.7548 -158.3022 -31.7007 -32.9293 89.0137 -144.3848 -135.3056 -26.4875 88.9829 -58.3908 49.6642 42.3983 -57.1406 -178.7333 -62.4334 47.1759 155.2919 -93.9264 -82.3073 28.4743 124.9989 10.4276 -87.1478 172.7052 26.6004 -73.5465 141.1607 41.0137 103.2429 -145.6014 -19.8572 91.2986 -121.7913 -10.6356 -101.8602 147.6094 130.1882 19.6578 27.7124 -82.818 52.8714 -54.0859 -1.7686 -99.1417 132.5378 105.428 8.0549 -120.2656 50.0648 -177.332 -57.6235 51.3889 -66.0174 -100.2973 125.9498 0.7063 7.0946 -126.6582 108.0983 -42.9607 61.3176 177.2657 -49.068 153.6473 51.2566 -86.9577 150.0613 32.4862 84.027 -38.954 -156.5291 174.6365 51.6556 -65.9195 -169.5328 33.6025 -64.7632 -150.2934 -44.0973 64.2552 -111.5791 0.6951 120.0997 -127.626 -14.855 97.4193 11.3221 133.627 -97.8555 -91.3332 30.1709 -0.7931 113.2885 -52.0221 63.781 -94.3561 4.5749 109.6271 -33.2256 86.2817 46.003 -50.3893 177.5122 75.7538 -22.4914 -131.8853 -75.2474 129.8823 24.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1301.8355049627 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= 1.46D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00123 0.00277 0.00453 0.00514 0.00571 0.00642 0.00694 0.00728 0.00769 0.00793 0.00887 0.01027 0.01072 0.01179 0.01213 0.01523 0.01586 0.01664 0.01910 0.02032 0.02122 0.02328 0.02410 0.02651 0.02845 0.02920 0.03204 0.03289 0.03598 0.03672 0.03716 0.03977 0.04060 0.04220 0.04349 0.04405 0.04574 0.04666 0.04733 0.04824 0.04922 0.04953 0.05182 0.05318 0.05411 0.05560 0.05616 0.05652 0.05773 0.05802 0.05864 0.05936 0.06128 0.06263 0.06307 0.06459 0.06470 0.06617 0.06656 0.06853 0.06878 0.06995 0.07046 0.07393 0.07482 0.07709 0.07840 0.07936 0.08151 0.08418 0.08491 0.08827 0.09032 0.09286 0.09816 0.10301 0.10862 0.11076 0.11403 0.12027 0.12083 0.12413 0.12687 0.12978 0.13583 0.14953 0.15698 0.16854 0.18315 0.18686 0.25507 0.38463 0.39531 0.40420 0.42869 0.44855 0.45381 0.45739 0.47656 0.48251 0.48314 0.49047 0.49147 0.49845 0.49979 0.50654 0.50947 0.51444 0.51543 0.52385 0.53234 0.54603 0.54877 0.55727 0.55782 0.55833 0.55904 0.55976 0.71822 -1.13408113e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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2.77888 1.85661 2.00102 1.84066 2.82267 1.83443 2.47717 1.72998 1.91209 1.74077 1.57431 2.68790 1.61684 1.81675 2.20358 1.66311 2.19610 1.87292 2.12713 1.87902 1.51283 1.85775 2.08813 1.98068 1.86274 1.87969 2.32021 2.82625 1.97646 1.92018 1.83654 2.84984 2.06320 1.83721 1.83033 2.88982 1.56062 2.17498 1.77495 2.13577 1.90074 1.87217 2.81037 2.07080 1.62465 1.92334 1.69094 2.19613 1.79160 2.84372 2.67774 2.98804 2.99547 2.87102 2.94635 2.89801 3.07211 3.07622 2.96352 3.18829 3.31063 2.94199 3.24986 3.16014 3.19107 3.11528 3.35603 3.12044 3.11834 3.17402 3.07128 1.18178 3.06551 -0.79195 -0.09540 1.79809 -1.77644 0.11705 2.58530 -1.80441 -2.44035 -0.35188 1.89954 1.39887 -2.79584 -0.54442 -0.56724 1.52123 -2.51053 -2.29309 -0.44956 1.57645 -1.18683 0.79463 0.82100 -0.85671 -3.02739 -1.16229 0.83509 2.35095 -1.95197 -1.48779 0.49248 2.49773 0.29304 -1.51564 2.97733 0.48585 -1.30436 2.44422 0.65401 1.85745 -2.43786 -0.37700 1.61087 -2.03901 -0.05113 -1.76603 2.48330 2.28150 0.24765 0.56645 -1.46740 0.93852 -0.99229 -0.13240 -1.74800 2.26829 1.76676 0.15115 -2.11575 0.87115 3.14110 -1.03465 0.95205 -1.18008 -1.82016 2.17243 -0.05522 0.14145 -2.14914 1.90639 -0.72802 1.09448 3.11575 -0.98721 2.58935 0.80621 -1.49034 2.61802 0.65097 1.47424 -0.70059 -2.66764 3.05338 0.87855 -1.08850 -2.61261 0.97539 -0.77717 -2.71400 -0.84339 1.07454 -1.97355 0.06123 2.00443 -2.24398 -0.35236 1.68242 0.18031 2.36443 -1.70159 -2.45883 0.11396 0.26435 2.62408 -0.89055 1.24410 -1.72433 0.01346 1.84059 -0.59807 1.59081 0.73894 -0.89181 3.04647 1.33521 -0.36366 -2.30192 -1.43958 2.16279 0.27305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001296 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.669996e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 40 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.863 1.7056 0.9809 0.9821 0.9762 1.8924 0.9766 0.9604 0.9867 1.7951 0.9619 0.9991 1.8468 1.8445 1.746 1.6485 0.9777 1.7891 0.973 1.6611 1.9541 0.975 0.9759 1.8928 1.8704 0.9811 0.9791 1.809 1.8177 1.8279 0.9986 0.9617 0.9619 1.0015 1.8989 1.6342 0.9794 0.9604 1.8523 0.9759 0.9782 1.8534 0.9723 0.9743 0.9617 0.9906 1.718 0.9902 0.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 18 19 19 27 4 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 17 25 25 30 29 8 8 33 23 13 13 13 16 16 36 35 31 31 31 37 37 39 1 26 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 17 17 17 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 27 29 29 29 31 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 40 41 39 40 42 40 42 42 20 12 8 18 18 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 40 27 40 40 17 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 26 30 31 31 38 33 34 34 32 16 36 37 36 37 37 38 37 39 41 39 41 41 17 38 93.1066 138.3922 104.5409 99.416 111.4299 107.2933 156.9773 153.785 107.0237 134.0107 100.5125 107.0116 124.6497 119.2944 97.2305 111.95 94.5489 105.0948 99.8926 109.5761 104.341 103.9324 109.2391 159.2185 106.384 114.6476 105.462 161.7198 105.1084 141.9203 99.117 109.5593 99.742 90.2113 153.981 92.6309 104.0931 126.2482 95.3011 125.8276 107.3167 121.8677 107.6745 86.6762 106.4448 119.6326 113.4865 106.7283 107.6967 132.9144 161.9368 113.2371 110.0146 105.2266 163.287 118.2328 105.2648 104.8687 165.5755 89.4175 124.6053 101.696 122.3778 108.9087 107.2678 161.0293 118.6347 93.088 110.2115 96.8821 125.828 102.654 162.9278 153.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 6 6 14 17 12 23 6 1 1 4 6 6 14 17 12 23 6 1 8 9 11 16 19 21 25 30 39 42 8 9 11 16 19 21 25 30 39 32 14 10 35 23 20 29 29 38 10 32 14 10 35 23 20 29 29 38 1 1 13 4 2 4 1 1 6 4 1 1 13 4 2 4 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6225 164.4928 168.8142 166.0366 176.0115 176.2477 169.8036 182.6731 189.6775 168.5603 186.2043 181.0677 182.8302 178.4774 192.2954 178.7875 178.6742 181.8481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 18 18 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 19 27 40 18 18 18 27 27 27 40 40 40 18 19 40 18 19 27 19 19 24 24 34 34 19 24 25 28 41 27 28 25 30 29 29 29 8 33 13 16 36 35 35 35 31 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 31 31 31 32 32 35 35 35 37 37 37 38 38 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 18 18 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 18 18 18 23 23 23 23 23 23 23 23 23 27 27 27 40 40 40 29 29 29 29 29 29 34 34 34 27 27 41 41 31 31 38 38 38 34 34 37 37 37 38 38 38 41 41 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 17 17 17 11 42 15 21 22 13 21 33 34 33 34 17 17 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 4 4 4 24 25 34 24 25 34 24 25 34 26 26 26 1 1 1 30 31 30 31 30 31 32 32 32 17 17 38 38 38 38 37 39 41 23 23 38 38 38 31 39 41 26 26 67.7079 175.6377 -45.3764 -5.463 103.0271 -101.7907 6.6994 148.1324 -103.3775 -139.8154 -20.1683 108.8273 80.1519 -160.201 -31.2054 -32.4926 87.1545 -143.8498 -131.3272 -25.695 90.3781 -67.9999 45.5351 47.0402 -49.096 -173.4711 -66.5886 47.8578 134.632 -111.9031 -85.2482 28.2168 143.1574 16.7671 -86.8517 170.5864 27.8282 -74.7337 140.0323 37.4704 106.4169 -139.6839 -21.6034 92.2958 -116.8291 -2.93 -101.1832 142.2905 130.7216 14.1953 32.4574 -84.0689 53.7853 -56.8518 -7.5949 -100.1562 129.9498 101.2199 8.6586 -121.2354 49.9082 179.9706 -59.2904 54.5757 -67.5878 -104.2946 124.4741 -3.1714 8.1066 -123.1247 109.2297 -41.7346 62.6876 178.5164 -56.5448 148.3868 46.2134 -85.3703 150.0099 37.3046 84.4822 -40.1377 -152.843 174.9697 50.3498 -62.3555 -149.6957 55.8916 -44.5296 -155.5738 -48.3925 61.5036 -113.0759 3.5015 114.8422 -128.5803 -20.1873 96.3902 10.3257 135.4524 -97.514 -140.843 6.5312 15.1358 150.305 -50.979 71.3191 -98.8399 0.7258 105.4187 -34.2618 91.1746 42.3416 -51.0947 174.5389 76.5009 -20.8372 -131.8937 -82.4808 123.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0459608312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.0619,-.6016,-1.0141;1.4647,-1.8934,1.2842;1.7486,-.8746,-1.7912;-3.1366,-2.9489,-1.1239;-4.0207,-3.3083,-1.0412;1.0186,.7844,2.7632;1.1794,.8534,3.7061;-2.7813,-2.8956,-.2063;1.8957,.963,2.3106;.5465,-1.6299,1.4698;.6271,-.8414,2.0406;2.7212,-.8245,-1.7982;2.9077,.126,-1.7607;3.2915,1.0325,1.5319;3.4712,.1044,1.3008;3.207,1.4913,.6771;-2.6023,-.3623,-1.5853;-2.9132,-1.2965,-1.615;-2.8279,-.0536,-.6857;3.241,-1.6421,.6339;3.0999,-1.4019,-.3249;3.9306,-2.3078,.6541;-2.9176,.337,1.0774;-3.7339,.6835,1.4415;-2.2094,1.0209,1.2769;-1.8441,1.9953,-2.8683;-2.1788,1.1167,-2.6112;-2.5868,2.5909,-2.7611;-1.0863,2.1194,1.5062;-.3732,1.7418,2.0523;-.6678,2.284,.6394;-2.253,-2.4453,1.3762;-1.2916,-2.4392,1.4822;-2.5102,-1.5118,1.4428;2.8195,2.0112,-1.0741;3.2511,2.7603,-1.4874;1.8458,2.1786,-1.1131;.1691,2.0529,-.9859;.1519,1.063,-.9375;-.8722,-.6817,-1.3046;-.459,2.2426,-1.7142;.1309,-1.0019,-.1201; 0.000000 2.986455 0.000000 1.877085 3.252142 0.000000 3.968983 5.299574 5.349161 0.000000 4.898449 6.123646 6.306358 0.957897 0.000000 4.135708 3.091459 4.901833 6.805350 7.524449 0.000000 5.064185 3.673126 5.790539 7.510965 8.179065 0.959002 0.000000 3.741542 4.610285 5.207337 0.985435 1.550288 6.066255 6.711870 0.000000 4.106662 3.065669 4.497088 7.240414 8.030087 1.003029 1.572363 6.564934 0.000000 2.731688 0.973189 3.556647 4.693875 5.475500 2.779283 3.401196 3.935167 3.041445 0.000000 3.115857 1.542885 3.992751 5.349902 6.097938 1.821721 2.439505 4.570077 2.222219 0.976721 0.000000 2.781444 3.496072 0.973920 6.267568 7.224677 5.127753 5.957316 6.091104 4.556226 4.007265 4.372931 0.000000 3.030711 3.928291 1.531553 6.811342 7.766244 4.946524 5.779449 6.626530 4.277939 4.369752 4.537343 0.969293 0.000000 4.425257 3.458249 4.130484 8.014141 8.884370 2.596941 3.036490 7.438480 1.599896 3.824594 3.296940 3.855283 3.436637 0.000000 4.180927 2.831434 3.672351 7.672322 8.559136 2.935338 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0.3845069 0.2574419 0.2335261 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= 1.74D-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 1.19449938e-01 1.34792830e-01 9.57058493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.001878800 -0.000489965 -0.001502731 0.002537703 -0.000619435 0.000314118 -0.002895246 0.000273574 -0.000639955 0.001319683 0.001125055 -0.002352051 -0.002956534 -0.002621441 -0.000222120 -0.002771881 -0.000582557 -0.001480347 0.000430266 0.000576855 0.003365156 -0.000008775 -0.000892612 0.002260180 0.000604037 0.000437623 0.001129944 -0.003499458 -0.001179167 -0.001611004 0.000330278 0.001397941 0.001925886 0.000890137 -0.001177516 0.000047081 0.000692189 0.003731915 -0.000473297 0.000023290 0.000859223 0.001032829 0.000851432 -0.002677213 -0.000730606 0.000692277 0.001366673 -0.002688122 0.001741288 0.000577795 -0.002295200 -0.000652233 0.000301289 -0.000825624 -0.001097650 0.000367855 0.001738838 -0.001992222 0.001347787 0.002805869 0.000928453 -0.000789966 -0.001680147 0.002433856 -0.002499028 0.000346153 0.000454621 -0.003861564 -0.001676659 -0.002936047 0.001282115 0.001584014 -0.000553096 0.000994518 0.000676160 0.004148860 0.000782138 -0.000066717 -0.002210670 -0.003400103 0.000971039 -0.003288776 0.002345414 -0.000840987 -0.001068611 0.000502495 0.000506925 0.002303889 -0.000420482 0.001432535 0.001499261 0.001178671 -0.001983559 -0.001538878 -0.002132102 -0.001265038 0.004526101 0.000339801 0.001418893 -0.000447759 0.003934768 0.000499012 0.001722415 -0.004410113 0.001754678 0.001678751 0.002632978 -0.001525340 -0.002171543 0.001941394 -0.000649883 0.000093744 0.000859311 0.001344147 0.000174359 -0.000431822 -0.000644007 -0.001019230 -0.000223782 -0.000243095 -0.000396402 0.000807871 -0.001003973 -0.000450677 -0.001556191 0.001247003 0.004526101 0.001746233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69264132966 -1070.69264218680 -0.000000857131 -1070.69264218485 0.000000001941 -1070.69264219887 -0.000000014017 -1070.69264219941 -0.000000000534 -1070.69264219942 -0.000000000015 -1070.69264220 6 1.067241352773e+03 -5.125016380431e+03 1.691018461968e+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) PT26162.900S Tue Nov 5 02:01:57 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 -0.804487 0.363157 0.322060 -0.663333 0.267995 -0.788667 0.301036 0.377390 0.425673 -0.741259 0.388234 -0.578297 0.326138 -0.644351 0.338003 0.371970 -0.795779 0.420857 0.382830 -0.779420 0.404555 0.308176 -0.788556 0.298166 0.439944 -0.615577 0.371954 0.255700 -0.684375 0.364926 0.363647 -0.645610 0.353215 0.338748 -0.755844 0.310364 0.391259 -0.838305 0.423348 0.392155 0.425027 0.397331 -0.00000 -19.14594 -19.14258 -19.14100 -19.13678 -19.12935 -19.12705 -19.12527 -19.12423 -19.12330 -19.12288 -19.12000 -19.11751 -19.11490 -19.10991 -1.04122 -1.03499 -1.03161 -1.03076 -1.02443 -1.01882 -1.01666 -1.01305 -1.00868 -1.00798 -1.00438 -0.99859 -0.99549 -0.99248 -0.56456 -0.56006 -0.55738 -0.55250 -0.54853 -0.54404 -0.53977 -0.53714 -0.53480 -0.53308 -0.53080 -0.52875 -0.52410 -0.52027 -0.45796 -0.44614 -0.44472 -0.42989 -0.42388 -0.41400 -0.40766 -0.40651 -0.39685 -0.39256 -0.38290 -0.37862 -0.37338 -0.35850 -0.34370 -0.33932 -0.33897 -0.33478 -0.33138 -0.33093 -0.32704 -0.32343 -0.32217 -0.32039 -0.31728 -0.31450 -0.31391 -0.30796 -0.00983 0.01295 0.02063 0.02845 0.03705 0.04261 0.06433 0.07513 0.07628 0.08834 0.09248 0.09841 0.10358 0.10874 0.11085 0.12169 0.12181 0.13142 0.14022 0.14559 0.14967 0.15178 0.15339 0.15974 0.16254 0.16942 0.17218 0.17634 0.18284 0.18495 0.18685 0.19091 0.19748 0.20006 0.20563 0.21091 0.21480 0.21791 0.22126 0.22678 0.22953 0.23267 0.23990 0.24170 0.24463 0.24727 0.25007 0.25617 0.25886 0.26010 0.26260 0.26863 0.27093 0.27487 0.27574 0.27771 0.27982 0.28289 0.28553 0.28822 0.29076 0.29731 0.30306 0.30918 0.31072 0.32581 0.32812 0.33707 0.34272 0.35074 0.37211 0.38299 0.38657 0.41686 0.42875 0.43758 0.43953 0.45320 0.46766 0.47385 0.48345 0.49989 0.50345 0.51437 0.51829 0.52696 0.53162 0.54589 0.54670 0.55716 0.55905 0.56311 0.56513 0.57802 0.58051 0.58616 0.59056 0.60172 0.60839 0.60970 0.62258 0.62426 0.63222 0.64298 0.65083 0.65929 0.66559 0.67126 0.67223 0.68680 0.71069 0.71989 0.92651 0.94148 0.94274 0.94796 0.95738 0.96492 0.97171 0.97557 0.98493 0.98760 0.99317 1.00045 1.00690 1.01648 1.02156 1.03136 1.03405 1.04183 1.04658 1.05259 1.05382 1.06000 1.06630 1.06938 1.07351 1.07436 1.08111 1.08528 1.08691 1.09990 1.10234 1.10958 1.11479 1.12251 1.12764 1.13533 1.14303 1.15518 1.17292 1.17565 1.19179 1.21485 1.23279 1.24607 1.25743 1.26186 1.27317 1.27566 1.28917 1.29761 1.30131 1.31250 1.31910 1.32811 1.32930 1.34162 1.34829 1.36336 1.36631 1.37193 1.38353 1.38835 1.39737 1.40061 1.41062 1.42935 1.43279 1.43986 1.45365 1.45679 1.46413 1.46963 1.48008 1.48322 1.49645 1.52139 1.52833 1.53347 1.53968 1.54745 1.55497 1.56074 1.56884 1.57828 1.58613 1.59139 1.60267 1.61136 1.61425 1.63430 1.64954 1.65864 1.67599 1.68715 1.69349 1.69866 1.71413 1.72059 1.73543 1.73655 1.75909 1.76827 1.77802 1.78013 1.79510 1.81216 1.81716 1.82873 1.83728 1.84774 1.87270 1.90486 2.02085 2.02953 2.03077 2.03651 2.04013 2.04114 2.17219 2.19177 2.20262 2.22706 2.23655 2.24091 2.24802 2.28128 2.29810 2.31106 2.31316 2.32189 2.33051 2.34725 2.36190 2.36323 2.37084 2.38824 2.39442 2.41329 2.43284 2.45821 2.46874 2.47589 2.50615 2.50933 2.52929 2.53491 2.61687 2.63963 2.64483 2.65429 2.65540 2.67806 2.69727 2.70591 2.71350 2.72388 2.72577 2.74369 2.76631 2.77860 2.79594 2.80728 2.82214 2.83811 2.85284 2.88464 2.90049 2.92161 3.05764 3.06728 3.07342 3.07614 3.08208 3.08324 3.10016 3.10445 3.11278 3.11876 3.12134 3.12789 3.13250 3.13709 3.13930 3.14304 3.14503 3.15912 3.16195 3.16813 3.17683 3.18573 3.19074 3.20068 3.20553 3.21263 3.22758 3.23335 3.29822 3.30512 3.30950 3.31327 3.31599 3.32058 3.32779 3.34128 3.34195 3.34889 3.35742 3.37105 3.37405 3.38347 3.65902 3.67617 3.69301 3.70262 3.70766 3.72099 3.73553 3.73904 3.75075 3.75409 3.76477 3.77329 3.77977 3.81413 3.88936 3.89414 3.89859 3.90695 3.91219 3.91296 3.92248 3.93060 3.93918 3.94238 3.94655 3.95730 3.97938 4.01940 4.96432 4.98015 4.99484 5.00452 5.00736 5.01357 5.01592 5.02580 5.02877 5.04108 5.08096 5.10003 5.12722 5.13064 5.37524 5.38623 5.39885 5.40662 5.41315 5.41934 5.42888 5.45099 5.45873 5.47943 5.49229 5.50435 5.52118 5.57248 5.63302 5.65321 5.65540 5.66478 5.66651 5.67266 5.67683 5.68182 5.68635 5.71001 5.72943 5.74170 5.75064 5.78885 49.87390 49.88699 49.89178 49.90008 49.90884 49.91607 49.92108 49.92741 49.93531 49.94098 49.94763 49.96013 49.96517 49.98279 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 -0.777087 0.372151 0.323452 -0.675801 0.282364 -0.769298 0.305434 0.373994 0.410860 -0.752239 0.377146 -0.605587 0.337261 -0.651635 0.335070 0.374550 -0.755492 0.395893 0.374743 -0.766960 0.398726 0.313932 -0.769901 0.301221 0.418783 -0.671826 0.380899 0.287320 -0.687128 0.369981 0.360637 -0.664726 0.366136 0.344357 -0.747537 0.313909 0.379482 -0.789648 0.399664 0.386568 0.406350 0.393981 -0.00000 1.22883200e-01 2.13286548e-01 7.08447000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3123 0.5421 1.8007 1.9063 -76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307 9.1023 2.1665 -11.2688 -4.8051 -5.1343 2.0307 -67.3458 58.1983 37.0092 33.3513 13.4082 -9.4745 -3.8798 -46.6319 -2.2462 -4.6463 -2864.3991 -1587.0032 -1390.0306 127.9538 -71.4719 -140.7384 65.7032 8.9470 -46.4458 -572.4332 -635.9059 -474.6925 93.9296 -8.0023 -65.4591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6926422 5.936E-9 1.26E-5 8.092832,-2.8703214,-5.2225106,-2.0568445,2.8775716,-5.088214 C01 [X(H28O14)] -0.0929672 0.627533 0.4000601 0.000002692 -0.000008497 0.000005387 0.000013751 -0.000004758 0.000001817 0.000003275 -0.000012317 0.000016400 0.000009584 -0.000008093 -0.000010160 -0.000018210 -0.000002985 -0.000007175 0.000000529 -0.000014518 0.000004947 0.000003108 0.000008403 0.000013600 0.000016657 -0.000002303 0.000014439 0.000010769 0.000010711 -0.000006212 -0.000007895 -0.000004729 -0.000007762 -0.000006421 0.000009209 -0.000003074 -0.000015151 0.000005663 -0.000031268 0.000020808 0.000002336 0.000010159 0.000010964 -0.000004604 0.000021908 -0.000000114 0.000002304 -0.000018864 -0.000008498 0.000007836 0.000000699 -0.000000583 -0.000007254 -0.000037975 -0.000003981 0.000003230 0.000033898 -0.000002324 -0.000001696 0.000016415 -0.000017610 -0.000005182 0.000039657 0.000001224 0.000003021 -0.000020869 0.000015917 -0.000009533 -0.000010238 -0.000015591 -0.000026111 -0.000002468 -0.000009116 0.000012509 0.000009784 0.000013944 0.000013659 0.000002530 0.000008241 0.000017439 -0.000005123 0.000009364 -0.000002715 0.000006050 -0.000017910 -0.000001916 -0.000011419 0.000002209 -0.000001200 0.000000845 -0.000004670 0.000000629 -0.000005014 -0.000016212 0.000002378 -0.000002917 -0.000035034 -0.000007824 0.000011411 0.000025466 -0.000003970 -0.000005295 0.000001604 0.000012960 -0.000002995 0.000012748 -0.000016412 -0.000010164 0.000001812 0.000017392 -0.000001717 -0.000002218 -0.000002014 -0.000004566 0.000026191 0.000006174 -0.000004494 -0.000007272 0.000004115 -0.000004629 -0.000012655 0.000018626 -0.000020412 -0.000008173 -0.000005944 0.000018272 -0.000001221 -0.000004024 0.000006594 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:.0146,-.5751,-1.0291;1.4721,-1.8667,1.2995;1.7037,-.7878,-1.7859;-3.1216,-2.9695,-1.1295;-3.8292,-3.6187,-1.117;1.0635,.7948,2.8899;1.2224,.9234,3.8298;-2.7705,-2.9071,-.2096;1.9345,.9425,2.4233;.559,-1.5757,1.4856;.6523,-.8263,2.1066;2.6793,-.7459,-1.7769;2.8792,.2047,-1.7229;3.3045,.9342,1.5065;3.4707,.0034,1.2688;3.2291,1.41,.6578;-2.6929,-.3276,-1.5615;-3.0143,-1.2513,-1.6383;-2.9449,-.0438,-.659;3.2291,-1.753,.6058;3.0979,-1.4756,-.3445;3.8891,-2.4525,.6113;-3.0004,.3524,1.1246;-3.7953,.6948,1.5443;-2.2731,1.015,1.3117;-1.8586,1.953,-2.8667;-2.279,1.1236,-2.5592;-2.5553,2.4891,-3.2535;-1.0373,2.0637,1.5212;-.3181,1.7056,2.0752;-.621,2.267,.6597;-2.1758,-2.3701,1.3418;-1.2137,-2.3291,1.4765;-2.4798,-1.4485,1.428;2.8499,2.043,-1.0609;3.3317,2.7744,-1.4583;1.8853,2.2613,-1.117;.1772,2.1146,-1.0061;.1439,1.1251,-.9909;-.9252,-.6586,-1.2976;-.4642,2.3399,-1.7103;.0968,-.9616,-.13; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF16 gas 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:.0146,-.5751,-1.0291;1.4721,-1.8667,1.2995;1.7037,-.7878,-1.7859;-3.1216,-2.9695,-1.1295;-3.8292,-3.6187,-1.117;1.0635,.7948,2.8899;1.2224,.9234,3.8298;-2.7705,-2.9071,-.2096;1.9345,.9425,2.4233;.559,-1.5757,1.4856;.6523,-.8263,2.1066;2.6793,-.7459,-1.7769;2.8792,.2047,-1.7229;3.3045,.9342,1.5065;3.4707,.0034,1.2688;3.2291,1.41,.6578;-2.6929,-.3276,-1.5615;-3.0143,-1.2513,-1.6383;-2.9449,-.0438,-.659;3.2291,-1.753,.6058;3.0979,-1.4756,-.3445;3.8891,-2.4525,.6113;-3.0004,.3524,1.1246;-3.7953,.6948,1.5443;-2.2731,1.015,1.3117;-1.8586,1.953,-2.8667;-2.279,1.1236,-2.5592;-2.5553,2.4891,-3.2535;-1.0373,2.0637,1.5212;-.3181,1.7056,2.0752;-.621,2.267,.6597;-2.1758,-2.3701,1.3418;-1.2137,-2.3291,1.4765;-2.4798,-1.4485,1.428;2.8499,2.043,-1.0609;3.3317,2.7744,-1.4583;1.8853,2.2613,-1.117;.1772,2.1146,-1.0061;.1439,1.1251,-.9909;-.9252,-.6586,-1.2976;-.4642,2.3399,-1.7103;.0968,-.9616,-.13; Optimization 14H2O CONF16 gas 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/gas/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 40 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.863 1.7056 0.9809 0.9821 0.9762 1.8924 0.9766 0.9604 0.9867 1.7951 0.9619 0.9991 1.8468 1.8445 1.746 1.6485 0.9777 1.7891 0.973 1.6611 1.9541 0.975 0.9759 1.8928 1.8704 0.9811 0.9791 1.809 1.8177 1.8279 0.9986 0.9617 0.9619 1.0015 1.8989 1.6342 0.9794 0.9604 1.8523 0.9759 0.9782 1.8534 0.9723 0.9743 0.9617 0.9906 1.718 0.9902 0.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 18 19 19 27 4 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 17 25 25 30 29 8 8 33 23 13 13 13 16 16 36 35 31 31 31 37 37 39 1 26 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 17 17 17 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 27 29 29 29 31 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 40 41 39 40 42 40 42 42 20 12 8 18 18 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 40 27 40 40 17 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 26 30 31 31 38 33 34 34 32 16 36 37 36 37 37 38 37 39 41 39 41 41 17 38 93.1066 138.3922 104.5409 99.416 111.4299 107.2933 156.9773 153.785 107.0237 134.0107 100.5125 107.0116 124.6497 119.2944 97.2305 111.95 94.5489 105.0948 99.8926 109.5761 104.341 103.9324 109.2391 159.2185 106.384 114.6476 105.462 161.7198 105.1084 141.9203 99.117 109.5593 99.742 90.2113 153.981 92.6309 104.0931 126.2482 95.3011 125.8276 107.3167 121.8677 107.6745 86.6762 106.4448 119.6326 113.4865 106.7283 107.6967 132.9144 161.9368 113.2371 110.0146 105.2266 163.287 118.2328 105.2648 104.8687 165.5755 89.4175 124.6053 101.696 122.3778 108.9087 107.2678 161.0293 118.6347 93.088 110.2115 96.8821 125.828 102.654 162.9278 153.4207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 6 6 14 17 12 23 6 1 1 4 6 6 14 17 12 23 6 1 1 8 9 11 16 19 21 25 30 39 42 8 9 11 16 19 21 25 30 39 42 32 14 10 35 23 20 29 29 38 10 32 14 10 35 23 20 29 29 38 10 1 1 13 4 2 4 1 1 6 4 1 1 13 4 2 4 1 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6225 164.4928 168.8142 166.0366 176.0115 176.2477 169.8036 182.6731 189.6775 168.5603 186.2043 181.0677 182.8302 178.4774 192.2954 178.7875 178.6742 181.8481 175.9754 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 18 18 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 19 27 40 18 18 18 27 27 27 40 40 40 18 19 40 18 19 27 19 19 24 24 34 34 19 24 25 28 41 27 28 25 30 29 29 29 8 33 13 16 36 35 35 35 31 37 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 31 31 31 32 32 35 35 35 37 37 37 38 38 38 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 18 18 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 18 18 18 23 23 23 23 23 23 23 23 23 27 27 27 40 40 40 29 29 29 29 29 29 34 34 34 27 27 41 41 31 31 38 38 38 34 34 37 37 37 38 38 38 41 41 41 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 17 17 17 11 42 15 21 22 13 21 33 34 33 34 17 17 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 4 4 4 24 25 34 24 25 34 24 25 34 26 26 26 1 1 1 30 31 30 31 30 31 32 32 32 17 17 38 38 38 38 37 39 41 23 23 38 38 38 31 39 41 26 26 26 67.7079 175.6377 -45.3764 -5.463 103.0271 -101.7907 6.6994 148.1324 -103.3775 -139.8154 -20.1683 108.8273 80.1519 -160.201 -31.2054 -32.4926 87.1545 -143.8498 -131.3272 -25.695 90.3781 -67.9999 45.5351 47.0402 -49.096 -173.4711 -66.5886 47.8578 134.632 -111.9031 -85.2482 28.2168 143.1574 16.7671 -86.8517 170.5864 27.8282 -74.7337 140.0323 37.4704 106.4169 -139.6839 -21.6034 92.2958 -116.8291 -2.93 -101.1832 142.2905 130.7216 14.1953 32.4574 -84.0689 53.7853 -56.8518 -7.5949 -100.1562 129.9498 101.2199 8.6586 -121.2354 49.9082 179.9706 -59.2904 54.5757 -67.5878 -104.2946 124.4741 -3.1714 8.1066 -123.1247 109.2297 -41.7346 62.6876 178.5164 -56.5448 148.3868 46.2134 -85.3703 150.0099 37.3046 84.4822 -40.1377 -152.843 174.9697 50.3498 -62.3555 -149.6957 55.8916 -44.5296 -155.5738 -48.3925 61.5036 -113.0759 3.5015 114.8422 -128.5803 -20.1873 96.3902 10.3257 135.4524 -97.514 -140.843 6.5312 15.1358 150.305 -50.979 71.3191 -98.8399 0.7258 105.4187 -34.2618 91.1746 42.3416 -51.0947 174.5389 76.5009 -20.8372 -131.8937 -82.4808 123.9276 15.6534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00032 0.00041 0.00045 0.00053 0.00059 0.00065 0.00075 0.00082 0.00089 0.00130 0.00155 0.00158 0.00168 0.00221 0.00233 0.00247 0.00295 0.00303 0.00341 0.00353 0.00393 0.00429 0.00484 0.00496 0.00546 0.00560 0.00595 0.00612 0.00634 0.00660 0.00698 0.00746 0.00769 0.00800 0.00836 0.00845 0.00928 0.00936 0.00987 0.01038 0.01077 0.01100 0.01170 0.01186 0.01203 0.01241 0.01279 0.01320 0.01358 0.01377 0.01394 0.01449 0.01463 0.01550 0.01574 0.01608 0.01654 0.01665 0.01706 0.01745 0.01765 0.01827 0.01887 0.01989 0.02063 0.02112 0.02243 0.02394 0.02430 0.02534 0.02612 0.02662 0.02690 0.02778 0.02822 0.03118 0.03265 0.03804 0.04018 0.04180 0.04596 0.04732 0.04851 0.05344 0.05494 0.05826 0.06824 0.07584 0.07919 0.09308 0.14408 0.32208 0.32718 0.33831 0.37045 0.39347 0.39529 0.39952 0.42470 0.43322 0.43477 0.44678 0.45009 0.45377 0.45726 0.46219 0.46581 0.47153 0.47606 0.47963 0.48138 0.48813 0.49227 0.54028 0.54040 0.54096 0.54121 0.54557 0.54562 Angle between quadratic step and forces= 74.58 degrees. 1 2 3 0.00103213 0.00000254 0.00000000 0.00000323 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.52064 3.22303 1.85366 1.85589 1.84483 3.57612 1.84546 1.81487 1.86457 3.39225 1.81781 1.88801 3.49001 3.48552 3.29956 3.11521 1.84757 3.38098 1.83863 3.13907 3.69264 1.84242 1.84412 3.57687 3.53457 1.85397 1.85022 3.41851 3.43490 3.45425 1.88709 1.81740 1.81770 1.89263 3.58848 3.08828 1.85075 1.81496 3.50037 1.84424 1.84851 3.50241 1.83747 1.84112 1.81738 1.87204 3.24649 1.87114 1.84981 1.62502 2.41540 1.82458 1.73514 1.94482 1.87262 2.73977 2.68405 1.86792 2.33893 1.75427 1.86771 2.17555 2.08208 1.69699 1.95390 1.65019 1.83425 1.74346 1.91246 1.82109 1.81396 1.90658 2.77889 1.85675 2.00098 1.84066 2.82254 1.83449 2.47698 1.72992 1.91217 1.74083 1.57448 2.68748 1.61671 1.81677 2.20345 1.66332 2.19611 1.87303 2.12699 1.87927 1.51279 1.85781 2.08798 1.98071 1.86276 1.87966 2.31979 2.82633 1.97636 1.92012 1.83655 2.84990 2.06355 1.83722 1.83030 2.88984 1.56063 2.17477 1.77493 2.13590 1.90081 1.87218 2.81049 2.07057 1.62469 1.92355 1.69091 2.19611 1.79165 2.84363 2.67770 2.98778 2.99538 2.87094 2.94636 2.89788 3.07198 3.07610 2.96363 3.18825 3.31050 2.94193 3.24988 3.16023 3.19099 3.11502 3.35619 3.12043 3.11845 3.17385 3.07135 1.18173 3.06546 -0.79197 -0.09535 1.79816 -1.77658 0.11693 2.58540 -1.80428 -2.44024 -0.35200 1.89940 1.39891 -2.79604 -0.54464 -0.56710 1.52113 -2.51065 -2.29209 -0.44846 1.57740 -1.18682 0.79474 0.82101 -0.85689 -3.02764 -1.16219 0.83528 2.34977 -1.95308 -1.48786 0.49248 2.49857 0.29264 -1.51585 2.97729 0.48569 -1.30435 2.44402 0.65398 1.85733 -2.43794 -0.37705 1.61087 -2.03905 -0.05114 -1.76598 2.48344 2.28152 0.24775 0.56649 -1.46728 0.93873 -0.99225 -0.13256 -1.74805 2.26805 1.76662 0.15112 -2.11596 0.87106 3.14108 -1.03481 0.95253 -1.17963 -1.82028 2.17248 -0.05535 0.14149 -2.14893 1.90642 -0.72841 1.09411 3.11570 -0.98689 2.58984 0.80658 -1.48999 2.61817 0.65109 1.47449 -0.70054 -2.66761 3.05380 0.87877 -1.08831 -2.61268 0.97549 -0.77719 -2.71527 -0.84461 1.07344 -1.97355 0.06111 2.00437 -2.24415 -0.35233 1.68233 0.18022 2.36409 -1.70194 -2.45817 0.11399 0.26417 2.62332 -0.88975 1.24475 -1.72508 0.01267 1.83990 -0.59798 1.59130 0.73900 -0.89177 3.04628 1.33519 -0.36368 -2.30198 -1.43956 2.16294 0.27320 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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-0.00000 -0.00012 -0.00001 0.00039 0.00063 0.00001 -0.00000 0.00036 0.00078 0.00010 0.00002 0.00099 -0.00072 0.00048 0.00004 0.00004 0.00003 0.00000 0.00001 0.00018 -0.00006 0.00001 0.00180 -0.00002 -0.00003 0.00086 0.00007 0.00003 0.00003 -0.00004 0.00065 0.00001 -0.00011 0.00001 -0.00002 -0.00010 0.00015 0.00010 -0.00004 -0.00018 0.00096 -0.00002 -0.00291 -0.00036 0.00002 0.00085 -0.00018 0.00027 0.00028 -0.00116 -0.00002 0.00034 -0.00007 0.00016 -0.00047 -0.00022 -0.00031 0.00001 -0.00016 -0.00010 0.00057 -0.00021 0.00147 -0.00037 -0.00049 0.00049 -0.00171 0.00180 0.00009 0.00011 0.00053 -0.00023 -0.00045 -0.00016 0.00033 -0.00078 0.00008 -0.00009 0.00065 -0.00030 -0.00003 0.00081 0.00342 0.00038 0.00039 0.00076 -0.00002 -0.00008 -0.00166 0.00021 -0.00006 0.00040 0.00013 0.00106 0.00013 -0.00055 -0.00063 -0.00014 0.00017 0.00142 -0.00059 -0.00128 -0.00012 0.00022 -0.00007 0.00104 -0.00124 -0.00037 -0.00012 -0.00004 -0.00004 -0.00002 0.00012 0.00018 0.00035 -0.00026 0.00008 0.00009 0.00018 -0.00027 0.00079 0.00053 0.00010 0.00004 -0.00009 0.00005 -0.00027 0.00012 0.00035 0.00003 0.00001 0.00008 0.00006 0.00013 -0.00020 -0.00013 -0.00062 0.00066 0.00086 -0.00065 0.00062 0.00082 -0.00070 0.00057 0.00077 -0.00534 -0.00516 -0.00500 -0.00065 -0.00060 0.00019 0.00040 0.00010 0.00001 -0.00036 0.00368 0.00293 -0.00036 -0.00110 -0.00114 0.00213 -0.00005 -0.00038 0.00051 0.00018 0.00073 0.00040 0.00132 0.00111 0.00025 0.00004 0.00144 0.00122 0.00026 -0.00091 0.00017 -0.00101 0.00027 -0.00091 -0.00258 -0.00204 0.00070 0.00065 0.00140 0.00061 0.00057 0.00131 0.00165 0.00163 0.00225 -0.00214 -0.00191 -0.00006 -0.00112 0.00004 -0.00027 -0.00133 -0.00017 0.00214 0.00224 0.00163 -0.00080 -0.00316 -0.00044 -0.00249 -0.00191 -0.00159 -0.00062 -0.00004 0.00028 -0.00223 -0.00164 -0.00133 0.00028 -0.00221 -0.00208 0.00575 0.00556 0.00478 0.00018 0.00093 0.00039 0.00114 -0.00010 0.00065 0.00045 0.00111 0.00129 -0.00354 0.00238 0.00035 0.00637 -0.00366 -0.00279 0.00406 0.00379 0.00329 0.00016 -0.00169 0.00067 0.00063 0.00193 -0.00166 -0.00118 -0.00108 0.00000 -0.00115 -0.00104 -0.00018 -0.00002 0.00007 0.00002 0.00003 -0.00003 0.00001 0.00004 0.00008 -0.00068 0.00002 -0.00001 0.00039 0.00061 -0.00005 0.00028 -0.00000 -0.00012 -0.00001 0.00039 0.00063 0.00001 -0.00000 0.00036 0.00078 0.00010 0.00002 0.00099 -0.00072 0.00048 0.00004 0.00004 0.00003 0.00000 0.00001 0.00018 -0.00006 0.00001 0.00180 -0.00002 -0.00004 0.00086 0.00007 0.00003 0.00003 -0.00004 0.00065 0.00001 -0.00011 0.00001 -0.00002 -0.00010 0.00015 0.00010 -0.00004 -0.00018 0.00096 -0.00003 -0.00291 -0.00036 0.00002 0.00085 -0.00018 0.00027 0.00028 -0.00116 -0.00002 0.00034 -0.00007 0.00016 -0.00047 -0.00022 -0.00031 0.00001 -0.00016 -0.00010 0.00057 -0.00021 0.00147 -0.00037 -0.00049 0.00049 -0.00170 0.00180 0.00009 0.00011 0.00053 -0.00023 -0.00045 -0.00016 0.00033 -0.00078 0.00008 -0.00009 0.00065 -0.00029 -0.00004 0.00080 0.00342 0.00038 0.00039 0.00076 -0.00002 -0.00008 -0.00166 0.00021 -0.00006 0.00040 0.00013 0.00106 0.00013 -0.00055 -0.00063 -0.00014 0.00017 0.00142 -0.00059 -0.00128 -0.00012 0.00022 -0.00007 0.00103 -0.00124 -0.00037 -0.00012 -0.00004 -0.00004 -0.00002 0.00012 0.00018 0.00035 -0.00026 0.00008 0.00009 0.00018 -0.00027 0.00079 0.00053 0.00010 0.00004 -0.00009 0.00005 -0.00027 0.00012 0.00035 0.00003 0.00001 0.00008 0.00006 0.00013 -0.00020 -0.00013 -0.00062 0.00066 0.00086 -0.00065 0.00062 0.00082 -0.00070 0.00057 0.00077 -0.00534 -0.00516 -0.00500 -0.00065 -0.00060 0.00019 0.00040 0.00010 0.00001 -0.00036 0.00368 0.00293 -0.00036 -0.00110 -0.00114 0.00213 -0.00005 -0.00038 0.00051 0.00018 0.00073 0.00040 0.00132 0.00111 0.00025 0.00004 0.00144 0.00122 0.00026 -0.00091 0.00017 -0.00101 0.00027 -0.00091 -0.00258 -0.00203 0.00070 0.00065 0.00140 0.00061 0.00057 0.00131 0.00165 0.00163 0.00225 -0.00214 -0.00191 -0.00007 -0.00112 0.00004 -0.00027 -0.00133 -0.00017 0.00214 0.00224 0.00163 -0.00080 -0.00316 -0.00044 -0.00249 -0.00191 -0.00159 -0.00062 -0.00004 0.00028 -0.00223 -0.00164 -0.00133 0.00028 -0.00221 -0.00208 0.00575 0.00556 0.00477 0.00018 0.00093 0.00039 0.00114 -0.00010 0.00065 0.00045 0.00111 0.00129 -0.00353 0.00238 0.00035 0.00638 -0.00366 -0.00279 0.00406 0.00379 0.00329 0.00016 -0.00168 0.00067 0.00063 0.00193 -0.00166 -0.00118 -0.00108 0.00000 -0.00115 -0.00103 3.52046 3.22301 1.85373 1.85591 1.84486 3.57609 1.84548 1.81491 1.86465 3.39156 1.81784 1.88800 3.49039 3.48613 3.29950 3.11549 1.84757 3.38086 1.83862 3.13947 3.69327 1.84243 1.84412 3.57722 3.53535 1.85407 1.85024 3.41950 3.43418 3.45473 1.88713 1.81744 1.81773 1.89264 3.58849 3.08846 1.85069 1.81497 3.50217 1.84422 1.84848 3.50326 1.83754 1.84114 1.81741 1.87200 3.24714 1.87115 1.84969 1.62503 2.41538 1.82449 1.73528 1.94492 1.87258 2.73959 2.68501 1.86789 2.33602 1.75391 1.86773 2.17640 2.08190 1.69726 1.95418 1.64903 1.83423 1.74379 1.91240 1.82126 1.81349 1.90636 2.77858 1.85676 2.00082 1.84056 2.82312 1.83428 2.47845 1.72955 1.91168 1.74132 1.57278 2.68927 1.61680 1.81688 2.20398 1.66308 2.19566 1.87287 2.12732 1.87849 1.51286 1.85772 2.08863 1.98042 1.86272 1.88046 2.32321 2.82671 1.97675 1.92088 1.83653 2.84981 2.06189 1.83743 1.83024 2.89024 1.56076 2.17584 1.77506 2.13535 1.90019 1.87204 2.81066 2.07198 1.62410 1.92228 1.69079 2.19633 1.79158 2.84466 2.67646 2.98741 2.99526 2.87090 2.94633 2.89786 3.07210 3.07628 2.96399 3.18799 3.31057 2.94202 3.25006 3.15996 3.19178 3.11555 3.35629 3.12047 3.11836 3.17389 3.07108 1.18184 3.06580 -0.79194 -0.09534 1.79824 -1.77652 0.11706 2.58520 -1.80441 -2.44086 -0.35135 1.90025 1.39826 -2.79542 -0.54381 -0.56780 1.52170 -2.50988 -2.29743 -0.45362 1.57240 -1.18747 0.79414 0.82120 -0.85649 -3.02755 -1.16218 0.83492 2.35345 -1.95014 -1.48822 0.49138 2.49743 0.29477 -1.51590 2.97692 0.48620 -1.30417 2.44475 0.65438 1.85865 -2.43683 -0.37680 1.61090 -2.03761 -0.04991 -1.76572 2.48252 2.28169 0.24675 0.56675 -1.46819 0.93615 -0.99429 -0.13186 -1.74740 2.26945 1.76723 0.15169 -2.11464 0.87271 -3.14047 -1.03256 0.95039 -1.18154 -1.82035 2.17136 -0.05532 0.14122 -2.15026 1.90625 -0.72627 1.09635 3.11733 -0.98769 2.58668 0.80613 -1.49249 2.61626 0.64950 1.47387 -0.70057 -2.66733 3.05157 0.87713 -1.08963 -2.61240 0.97329 -0.77927 -2.70952 -0.83905 1.07821 -1.97337 0.06204 2.00477 -2.24301 -0.35244 1.68297 0.18067 2.36520 -1.70065 -2.46171 0.11637 0.26452 2.62969 -0.89341 1.24196 -1.72103 0.01646 1.84319 -0.59782 1.58961 0.73967 -0.89114 3.04821 1.33353 -0.36485 -2.30305 -1.43956 2.16179 0.27217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.006378 0.001033 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.056089e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1296.1092163856 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) -0.0452928958 0.000000 3.035601 0.000000 1.863043 3.276706 0.000000 3.946977 5.312115 5.336070 0.000000 4.903641 6.083826 6.250909 0.960387 0.000000 4.281988 3.127324 4.977646 6.916714 7.711881 0.000000 5.226271 3.774922 5.890337 7.656406 8.403630 0.961946 0.000000 3.723747 4.621609 5.195579 0.986687 1.565486 6.165250 6.850751 0.000000 4.231873 3.060847 4.556808 7.313774 8.158408 0.999091 1.576667 6.624878 0.000000 2.760688 0.976243 3.554349 4.725340 5.495838 2.801049 3.490145 3.966354 3.018751 0.000000 3.209717 1.551143 4.032122 5.413659 6.186478 1.846833 2.521166 4.627021 2.207588 0.977691 0.000000 2.772935 3.489638 0.976577 6.246107 7.144855 5.173355 6.028692 6.068561 4.587755 3.978458 4.381434 0.000000 3.048876 3.924958 1.539822 6.814509 7.745230 4.992224 5.839024 6.625155 4.315961 4.341370 4.548308 0.972959 0.000000 4.419397 3.353482 4.045686 7.967603 8.860135 2.637306 3.119859 7.389609 1.648497 3.719934 3.239479 3.740913 3.337907 0.000000 4.190460 2.737279 3.616533 7.618981 8.491212 3.008152 3.529947 7.043382 2.138880 3.319415 3.055184 3.234827 3.056199 0.974965 0.000000 4.137594 3.773019 3.623358 7.918728 8.846347 3.170278 3.784959 7.442113 2.238670 4.090127 3.706818 3.298178 2.691187 0.975867 1.552474 0.000000 2.770369 5.282176 4.426233 2.711123 3.510064 5.931701 6.779466 2.913410 6.237379 4.627942 4.989354 5.392725 5.599756 6.853708 6.790431 6.558537 0.000000 3.162610 5.397825 4.742928 1.795099 2.557412 6.427974 7.251128 2.200509 6.767561 4.757336 5.258114 5.717624 6.071259 7.388700 7.216659 7.164795 0.981081 0.000000 3.029440 5.164125 4.840673 2.968538 3.711035 5.418916 6.200892 2.903599 5.855069 4.384438 4.604332 5.777012 5.925651 6.685839 6.699115 6.478083 0.979095 1.556241 0.000000 3.793855 1.892402 2.996384 6.695002 7.501267 4.049451 4.645910 6.163770 3.499285 2.816882 3.122703 2.644536 3.062266 2.835101 1.892796 3.163351 6.465191 6.653344 6.529827 0.000000 3.284224 2.344933 2.119960 6.444365 7.292049 4.444618 5.167006 6.041931 3.855067 3.131297 3.522848 1.661126 2.184286 3.045661 2.220170 3.057502 6.027560 6.251561 6.217980 0.998606 0.000000 4.607267 2.580377 3.645986 7.242050 7.994918 4.870398 5.372810 6.725324 4.316232 3.552780 3.918840 3.174782 3.678145 3.551458 2.576563 3.918710 7.249690 7.359276 7.356470 0.961726 1.579195 0.000000 3.819513 4.995807 5.647906 4.016277 4.634781 4.452763 5.047393 3.529443 5.136954 4.064137 3.961724 6.471775 6.534486 6.343200 6.482109 6.335886 2.787881 3.194595 1.827908 6.596063 6.533623 7.456206 0.000000 4.769683 5.862305 6.597437 4.585817 5.068490 5.042670 5.518442 4.135164 5.802147 4.911069 4.733968 7.417957 7.447358 7.103945 7.304022 7.116176 3.450584 3.811261 2.474475 7.497611 7.469494 8.356121 0.961885 0.000000 3.638861 4.725574 5.353464 4.749298 5.458164 3.697559 4.309034 4.236116 4.352580 3.842265 3.546820 6.096440 6.034175 5.581590 5.832368 5.555006 3.199098 3.793135 2.335803 6.199521 6.147614 7.105359 1.001538 1.572814 0.000000 3.643773 6.560558 4.622803 5.370644 6.163499 6.558806 7.442848 5.613612 6.587326 6.102408 6.225951 5.391165 5.178015 6.842532 7.021740 6.213035 2.756878 3.621096 3.168772 7.188676 6.533244 8.033701 4.449279 4.978979 4.302371 0.000000 3.238377 6.156435 4.484732 4.416701 5.193517 6.400957 7.288287 4.691370 6.527740 5.630348 5.844956 5.356432 5.305692 6.909451 6.997633 6.385125 1.808997 2.651231 2.327448 6.973537 6.369504 7.802851 3.832182 4.395616 3.872407 0.979374 0.000000 4.576235 7.478169 5.570582 5.884568 6.594912 7.328527 8.179002 6.199281 7.401124 6.977188 7.071847 6.328286 6.090604 7.707958 7.933658 7.065582 3.288659 4.100060 3.646762 8.145474 7.492631 8.993659 4.891987 5.270253 4.805570 0.960433 1.556628 0.000000 3.817590 4.668473 5.155656 6.058353 6.858909 2.810121 3.425843 5.541514 3.301923 3.974287 3.398466 5.708315 5.414694 4.486370 4.962964 4.401764 4.238186 4.987971 3.582387 5.797173 5.753882 6.744858 2.634315 3.079110 1.634246 4.465436 4.367484 5.028204 0.000000 3.866425 4.070393 5.021223 6.323467 7.132049 1.844460 2.462451 5.701859 2.403721 3.447308 2.711668 5.462008 5.186622 3.747279 4.231217 3.831411 4.795734 5.459153 4.175638 5.167552 5.257754 6.093694 3.151087 3.659818 2.209456 5.182340 5.065694 5.832160 0.975928 0.000000 3.366547 4.677408 4.551558 6.072466 6.934732 3.158911 3.905562 5.669838 3.375717 4.103791 3.644639 5.089874 4.709675 4.231225 4.715642 3.944395 3.994740 4.835965 3.532538 5.566538 5.370790 6.528143 3.089231 3.651075 2.172992 3.750364 3.796977 4.370762 0.978191 1.552657 0.000000 3.693352 3.682757 5.228397 2.713164 3.215344 4.786080 5.346541 1.746050 5.388720 2.851531 3.311521 5.994704 6.447885 6.401554 6.125548 6.631028 3.587279 3.291701 3.163239 5.489627 5.608526 6.109283 2.852848 3.472309 3.386631 6.041610 5.237754 6.698691 4.581148 4.538728 4.938140 0.000000 3.295977 2.731116 4.640040 3.292667 3.902586 4.116130 4.695947 2.366521 4.638090 1.926256 2.477363 5.314806 5.780035 5.573608 5.237179 5.864345 3.927338 3.755726 3.574903 4.563893 4.757585 5.177105 3.241348 3.976549 3.511798 6.133201 5.416922 6.883930 4.396610 4.176061 4.705633 0.972347 0.000000 3.608574 3.976063 5.316618 3.044059 3.606639 4.441229 5.010090 2.212161 5.117999 3.042044 3.264552 6.114011 6.432711 6.256335 6.127148 6.430855 3.199846 3.118701 2.558267 5.775843 5.852581 6.499030 1.898941 2.517428 2.474867 5.513612 4.749026 6.117703 3.797995 3.878109 4.224919 0.974277 1.543002 0.000000 3.859407 4.770315 3.138978 7.796744 8.756095 4.511991 5.274664 7.537751 3.766812 4.982798 4.805836 2.884451 1.954061 2.833299 3.158004 1.870413 6.049192 6.750902 6.172189 4.163057 3.599353 4.907711 6.470011 7.263860 5.738588 5.043727 5.421761 5.850049 4.666738 4.470562 3.880478 7.106817 6.485972 6.840399 0.000000 4.733587 5.709917 3.930279 8.645539 9.605557 5.288672 5.986650 8.430624 4.513834 5.939499 5.731756 3.594397 2.622554 3.489525 3.890327 2.519896 6.777024 7.517308 6.926498 4.976699 4.399699 5.649229 7.254868 8.008395 6.494774 5.440368 5.951176 6.161270 5.335821 5.191303 4.513030 8.039843 7.437756 7.741876 0.961718 0.000000 3.398942 4.801146 3.126929 7.240888 8.199399 4.345256 5.167315 7.015154 3.778318 4.822406 4.630952 3.179556 2.363166 3.264700 3.647472 2.383426 5.278181 6.051098 5.371556 4.570383 4.003963 5.405763 5.704280 6.465711 4.974335 4.144026 4.551368 4.933070 3.942192 3.918473 3.072174 6.632379 6.115789 6.268453 0.990639 1.572219 0.000000 2.694715 4.779437 3.370773 6.061753 6.995279 4.207810 5.088954 5.877111 4.027726 4.469058 4.308501 3.877792 3.385591 4.181664 4.525418 3.546724 3.809154 4.681256 3.811322 5.183626 4.675171 6.103424 4.212142 4.929562 3.547521 2.762676 3.070300 3.557770 2.804407 3.147545 1.853393 5.582230 5.276789 5.067478 2.674264 3.254371 1.717970 0.000000 1.705556 3.995084 2.593116 5.239080 6.189079 4.001851 4.943990 5.036106 3.859574 3.687754 3.696018 3.247626 2.977423 4.032719 4.175181 3.509712 3.237714 4.005011 3.319123 4.511213 3.988401 5.421466 3.867625 4.704128 3.339978 2.866022 2.886114 3.776996 2.930285 3.154561 2.147840 4.799830 4.456754 4.399705 2.858381 3.619546 2.083151 0.990166 0.000000 0.980913 3.735128 2.676933 3.192584 4.150669 4.858195 5.779735 3.105574 4.958492 3.284827 3.755623 3.637270 3.924244 5.318855 5.133074 5.035960 1.817672 2.198084 2.205638 4.698775 4.214338 5.480747 3.345961 4.259709 3.380259 3.186543 2.569173 4.048610 3.920339 4.163378 3.533058 3.385180 3.251079 3.235620 4.648266 5.471057 4.056771 2.998460 2.102028 0.000000 3.031649 5.523063 3.806350 5.965626 6.868792 5.087559 5.961955 5.924731 4.979338 5.156878 5.083362 4.405537 3.967092 5.150473 5.460623 4.484836 3.479128 4.405089 3.597357 5.979694 5.395561 6.878094 4.291786 4.939121 3.762985 1.852314 2.343745 2.603111 3.293565 3.841132 2.376311 5.867644 5.702456 5.316329 3.390216 3.829035 2.424535 0.978875 1.537295 3.061714 0.000000 0.982094 2.180415 2.313915 3.922862 4.842309 3.624773 4.527737 3.465924 3.677263 1.789136 2.308478 3.070564 3.411671 4.069601 3.777730 4.007059 3.198958 3.469489 3.220807 3.313487 3.052342 4.141710 3.590642 4.549130 3.406096 4.450599 3.986599 5.356969 3.628330 3.485503 3.400344 3.052008 2.483657 3.050078 4.180202 5.117279 3.815769 3.199469 2.257743 1.580961 3.702980 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:-.2907,.2488,-1.1228;1.2057,-2.3444,-.622;1.1506,.4813,-2.2802;-3.8627,-1.2843,-1.8077;-4.6877,-1.7351,-2.004;1.6951,-1.3689,2.3087;2.0367,-1.9011,3.0335;-3.3555,-1.8651,-1.1921;2.4844,-1.0057,1.8155;.4291,-2.1912,-.0507;.7959,-2.0436,.8435;2.0967,.4456,-2.5194;2.5156,1.1106,-1.9459;3.6396,-.4945,.7563;3.5449,-1.0468,-.0415;3.5322,.4258,.4499;-2.9192,.9551,-.6056;-3.4521,.3328,-1.1452;-2.9421,.5897,.3025;2.7977,-1.9128,-1.5496;2.574,-1.071,-2.038;3.2707,-2.4826,-2.1632;-2.6012,-.2836,1.8717;-3.2131,-.253,2.6132;-1.7204,.0447,2.2172;-1.8183,3.4726,-.3808;-2.3592,2.6744,-.5526;-2.4288,4.1732,-.138;-.2598,.6159,2.677;.4414,-.0626,2.6609;.0393,1.3093,2.0553;-2.3986,-2.5207,.113;-1.4443,-2.6391,-.0308;-2.4638,-1.867,.8324;3.0218,2.0558,-.3123;3.5838,2.8358,-.2844;2.1379,2.3171,.0506;.4861,2.2413,.5168;.2297,1.491,-.0764;-1.2562,.4219,-1.1097;-.1967,2.9142,.3187;-.1477,-.638,-.7259; 0.3845069 0.2574419 0.2335261 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= 1.74D-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 -1070.69264219940 -1070.69264220 1 1.067241348108e+03 -5.125016349268e+03 1.691018435471e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.21D+01 1.19D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.92D+00 1.64D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.70D-02 1.32D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 8.47D-05 1.23D-03. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.26D-07 3.49D-05. 79 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.03D-11 5.23D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 4.76D-14 2.03D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 5.53D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 716 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.399 -0.144 125.256 0.800 0.351 118.322 150.311 -0.488 148.468 0.312 0.924 142.949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14246.300S Tue Nov 5 02:32:55 2024 -19.14594 -19.14258 -19.14100 -19.13678 -19.12935 -19.12705 -19.12527 -19.12423 -19.12330 -19.12288 -19.12000 -19.11751 -19.11490 -19.10991 -1.04122 -1.03499 -1.03161 -1.03076 -1.02443 -1.01882 -1.01666 -1.01305 -1.00868 -1.00798 -1.00438 -0.99859 -0.99549 -0.99248 -0.56456 -0.56006 -0.55738 -0.55250 -0.54853 -0.54404 -0.53977 -0.53714 -0.53480 -0.53308 -0.53080 -0.52875 -0.52410 -0.52027 -0.45796 -0.44614 -0.44472 -0.42989 -0.42388 -0.41400 -0.40766 -0.40651 -0.39685 -0.39256 -0.38290 -0.37862 -0.37338 -0.35850 -0.34370 -0.33932 -0.33897 -0.33478 -0.33138 -0.33093 -0.32704 -0.32343 -0.32217 -0.32039 -0.31728 -0.31450 -0.31391 -0.30796 -0.00983 0.01295 0.02063 0.02845 0.03705 0.04261 0.06433 0.07513 0.07628 0.08834 0.09248 0.09841 0.10358 0.10874 0.11085 0.12169 0.12181 0.13142 0.14022 0.14559 0.14967 0.15178 0.15339 0.15974 0.16254 0.16942 0.17218 0.17634 0.18284 0.18495 0.18685 0.19091 0.19748 0.20006 0.20563 0.21091 0.21480 0.21791 0.22126 0.22678 0.22953 0.23267 0.23990 0.24170 0.24463 0.24727 0.25007 0.25617 0.25886 0.26010 0.26260 0.26863 0.27093 0.27487 0.27574 0.27771 0.27982 0.28289 0.28553 0.28822 0.29076 0.29731 0.30306 0.30918 0.31072 0.32581 0.32812 0.33707 0.34272 0.35074 0.37211 0.38299 0.38657 0.41686 0.42875 0.43758 0.43953 0.45320 0.46766 0.47385 0.48345 0.49989 0.50345 0.51437 0.51829 0.52696 0.53162 0.54589 0.54670 0.55716 0.55905 0.56311 0.56513 0.57802 0.58051 0.58616 0.59056 0.60172 0.60839 0.60970 0.62258 0.62426 0.63222 0.64298 0.65083 0.65929 0.66559 0.67126 0.67223 0.68680 0.71069 0.71989 0.92651 0.94148 0.94274 0.94796 0.95738 0.96492 0.97171 0.97557 0.98493 0.98760 0.99317 1.00045 1.00690 1.01648 1.02156 1.03136 1.03405 1.04183 1.04658 1.05259 1.05382 1.06000 1.06630 1.06938 1.07351 1.07436 1.08111 1.08528 1.08691 1.09990 1.10234 1.10958 1.11479 1.12251 1.12764 1.13533 1.14303 1.15518 1.17292 1.17565 1.19179 1.21485 1.23279 1.24607 1.25743 1.26186 1.27317 1.27566 1.28917 1.29761 1.30131 1.31250 1.31910 1.32811 1.32930 1.34162 1.34829 1.36336 1.36631 1.37193 1.38353 1.38835 1.39737 1.40061 1.41062 1.42935 1.43279 1.43986 1.45365 1.45679 1.46413 1.46963 1.48008 1.48322 1.49645 1.52139 1.52833 1.53347 1.53968 1.54745 1.55497 1.56074 1.56884 1.57828 1.58613 1.59139 1.60267 1.61136 1.61425 1.63430 1.64954 1.65864 1.67599 1.68715 1.69349 1.69866 1.71413 1.72059 1.73543 1.73655 1.75909 1.76827 1.77802 1.78013 1.79510 1.81216 1.81716 1.82873 1.83728 1.84774 1.87270 1.90486 2.02085 2.02953 2.03077 2.03651 2.04014 2.04114 2.17219 2.19177 2.20262 2.22706 2.23655 2.24091 2.24802 2.28128 2.29810 2.31106 2.31316 2.32189 2.33051 2.34725 2.36190 2.36323 2.37084 2.38824 2.39442 2.41329 2.43284 2.45821 2.46874 2.47589 2.50615 2.50933 2.52929 2.53491 2.61687 2.63963 2.64483 2.65429 2.65540 2.67806 2.69727 2.70591 2.71350 2.72388 2.72577 2.74369 2.76631 2.77860 2.79594 2.80728 2.82214 2.83811 2.85284 2.88464 2.90049 2.92161 3.05764 3.06728 3.07342 3.07614 3.08208 3.08324 3.10016 3.10445 3.11278 3.11876 3.12134 3.12789 3.13250 3.13709 3.13930 3.14304 3.14503 3.15912 3.16195 3.16813 3.17683 3.18573 3.19074 3.20068 3.20553 3.21263 3.22758 3.23335 3.29822 3.30512 3.30950 3.31327 3.31599 3.32058 3.32779 3.34128 3.34195 3.34889 3.35742 3.37105 3.37405 3.38347 3.65902 3.67617 3.69301 3.70262 3.70766 3.72099 3.73553 3.73904 3.75075 3.75409 3.76477 3.77329 3.77977 3.81413 3.88936 3.89414 3.89859 3.90695 3.91219 3.91296 3.92248 3.93060 3.93918 3.94238 3.94655 3.95730 3.97938 4.01940 4.96432 4.98015 4.99484 5.00452 5.00736 5.01357 5.01592 5.02580 5.02877 5.04108 5.08096 5.10003 5.12722 5.13064 5.37524 5.38623 5.39885 5.40662 5.41315 5.41934 5.42888 5.45099 5.45873 5.47943 5.49229 5.50435 5.52118 5.57248 5.63302 5.65321 5.65540 5.66478 5.66651 5.67266 5.67683 5.68182 5.68635 5.71001 5.72943 5.74170 5.75064 5.78885 49.87390 49.88699 49.89178 49.90008 49.90884 49.91607 49.92108 49.92741 49.93531 49.94098 49.94763 49.96013 49.96517 49.98279 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 -0.777087 0.372151 0.323452 -0.675801 0.282364 -0.769298 0.305434 0.373994 0.410860 -0.752239 0.377146 -0.605587 0.337261 -0.651635 0.335070 0.374550 -0.755492 0.395893 0.374743 -0.766960 0.398726 0.313933 -0.769901 0.301221 0.418783 -0.671826 0.380899 0.287320 -0.687128 0.369981 0.360637 -0.664726 0.366136 0.344357 -0.747537 0.313909 0.379482 -0.789648 0.399664 0.386568 0.406350 0.393981 -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 0.003462 -0.019443 -0.053004 -0.002942 0.055126 0.057985 0.015144 -0.054302 -0.049896 -0.003607 0.043490 0.045767 -0.054146 0.016366 -0.00000 1.22882935e-01 2.13286878e-01 7.08446709e-01 1.32399047e+02 -1.44035432e-01 1.25256121e+02 7.99601475e-01 3.51038371e-01 1.18321937e+02 -2.7456 -0.0007 0.0005 0.0011 2.8852 3.4970 38.1658 44.1370 51.0169 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 38.1649 44.1367 51.0165 60.2929 65.5436 67.7175 73.1547 78.1468 79.4316 82.3513 86.0772 88.6473 94.0742 107.5565 139.0520 151.8377 155.2319 167.0670 168.5457 173.5287 177.5293 185.7146 192.2531 200.0817 211.5663 214.9488 227.0177 232.0795 237.6126 252.8300 264.6262 287.2113 294.9938 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF16/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF16 gas 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 1296.1092163856 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) -0.0452928958 0.000000 3.035601 0.000000 1.863043 3.276706 0.000000 3.946977 5.312115 5.336070 0.000000 4.903641 6.083826 6.250909 0.960387 0.000000 4.281988 3.127324 4.977646 6.916714 7.711881 0.000000 5.226271 3.774922 5.890337 7.656406 8.403630 0.961946 0.000000 3.723747 4.621609 5.195579 0.986687 1.565486 6.165250 6.850751 0.000000 4.231873 3.060847 4.556808 7.313774 8.158408 0.999091 1.576667 6.624878 0.000000 2.760688 0.976243 3.554349 4.725340 5.495838 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0.3845069 0.2574419 0.2335261 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= 1.74D-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 -1070.69264219939 -1070.69264220 1 1.067241354635e+03 -5.125016352498e+03 1.691018432174e+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. PT123.300S Tue Nov 5 02:33:11 2024 -19.14594 -19.14258 -19.14100 -19.13678 -19.12935 -19.12705 -19.12527 -19.12423 -19.12330 -19.12288 -19.12000 -19.11751 -19.11490 -19.10991 -1.04122 -1.03499 -1.03161 -1.03076 -1.02443 -1.01882 -1.01666 -1.01305 -1.00868 -1.00798 -1.00438 -0.99859 -0.99549 -0.99248 -0.56456 -0.56006 -0.55738 -0.55250 -0.54853 -0.54404 -0.53977 -0.53714 -0.53480 -0.53308 -0.53080 -0.52875 -0.52410 -0.52027 -0.45796 -0.44614 -0.44472 -0.42989 -0.42388 -0.41400 -0.40766 -0.40651 -0.39685 -0.39256 -0.38290 -0.37862 -0.37338 -0.35850 -0.34370 -0.33932 -0.33897 -0.33478 -0.33138 -0.33093 -0.32704 -0.32343 -0.32217 -0.32039 -0.31728 -0.31450 -0.31391 -0.30796 -0.00983 0.01295 0.02063 0.02845 0.03705 0.04261 0.06433 0.07513 0.07628 0.08834 0.09248 0.09841 0.10358 0.10874 0.11085 0.12169 0.12181 0.13142 0.14022 0.14559 0.14967 0.15178 0.15339 0.15974 0.16254 0.16942 0.17218 0.17634 0.18284 0.18495 0.18685 0.19091 0.19748 0.20006 0.20563 0.21091 0.21480 0.21791 0.22126 0.22678 0.22953 0.23267 0.23990 0.24170 0.24463 0.24727 0.25007 0.25617 0.25886 0.26010 0.26260 0.26863 0.27093 0.27487 0.27574 0.27771 0.27982 0.28289 0.28553 0.28822 0.29076 0.29731 0.30306 0.30918 0.31072 0.32581 0.32812 0.33707 0.34272 0.35074 0.37211 0.38299 0.38657 0.41686 0.42875 0.43758 0.43953 0.45320 0.46766 0.47385 0.48345 0.49989 0.50345 0.51437 0.51829 0.52696 0.53162 0.54589 0.54670 0.55716 0.55905 0.56311 0.56513 0.57802 0.58051 0.58616 0.59056 0.60172 0.60839 0.60970 0.62258 0.62426 0.63222 0.64298 0.65083 0.65929 0.66559 0.67126 0.67223 0.68680 0.71069 0.71989 0.92651 0.94148 0.94274 0.94796 0.95738 0.96492 0.97171 0.97557 0.98493 0.98760 0.99317 1.00045 1.00690 1.01648 1.02156 1.03136 1.03405 1.04183 1.04658 1.05259 1.05382 1.06000 1.06630 1.06938 1.07351 1.07436 1.08111 1.08528 1.08691 1.09990 1.10234 1.10958 1.11479 1.12251 1.12764 1.13533 1.14303 1.15518 1.17292 1.17565 1.19179 1.21485 1.23279 1.24607 1.25743 1.26186 1.27317 1.27566 1.28917 1.29761 1.30131 1.31250 1.31910 1.32811 1.32930 1.34162 1.34829 1.36336 1.36631 1.37193 1.38353 1.38835 1.39737 1.40061 1.41062 1.42935 1.43279 1.43986 1.45365 1.45679 1.46413 1.46963 1.48008 1.48322 1.49645 1.52139 1.52833 1.53347 1.53968 1.54745 1.55497 1.56074 1.56884 1.57828 1.58613 1.59139 1.60267 1.61136 1.61425 1.63430 1.64954 1.65864 1.67599 1.68715 1.69349 1.69866 1.71413 1.72059 1.73543 1.73655 1.75909 1.76827 1.77802 1.78013 1.79510 1.81216 1.81716 1.82873 1.83728 1.84774 1.87270 1.90486 2.02085 2.02953 2.03077 2.03651 2.04013 2.04114 2.17219 2.19177 2.20262 2.22706 2.23655 2.24091 2.24802 2.28128 2.29810 2.31106 2.31316 2.32189 2.33051 2.34725 2.36190 2.36323 2.37084 2.38824 2.39442 2.41329 2.43284 2.45821 2.46874 2.47589 2.50615 2.50933 2.52929 2.53491 2.61687 2.63963 2.64483 2.65429 2.65540 2.67806 2.69727 2.70591 2.71350 2.72388 2.72577 2.74369 2.76631 2.77860 2.79594 2.80728 2.82214 2.83811 2.85284 2.88464 2.90049 2.92161 3.05764 3.06728 3.07342 3.07614 3.08208 3.08324 3.10016 3.10445 3.11278 3.11876 3.12134 3.12789 3.13250 3.13709 3.13930 3.14304 3.14503 3.15912 3.16195 3.16813 3.17683 3.18573 3.19074 3.20068 3.20553 3.21263 3.22758 3.23335 3.29822 3.30512 3.30950 3.31327 3.31599 3.32058 3.32779 3.34128 3.34195 3.34889 3.35742 3.37105 3.37405 3.38347 3.65902 3.67617 3.69301 3.70262 3.70766 3.72099 3.73553 3.73904 3.75075 3.75409 3.76477 3.77329 3.77977 3.81413 3.88936 3.89414 3.89859 3.90695 3.91219 3.91296 3.92248 3.93060 3.93918 3.94238 3.94655 3.95730 3.97938 4.01940 4.96432 4.98015 4.99484 5.00452 5.00736 5.01357 5.01592 5.02580 5.02877 5.04108 5.08096 5.10003 5.12722 5.13064 5.37524 5.38623 5.39885 5.40662 5.41315 5.41934 5.42888 5.45099 5.45872 5.47943 5.49229 5.50435 5.52118 5.57248 5.63302 5.65321 5.65540 5.66478 5.66651 5.67266 5.67683 5.68182 5.68635 5.71001 5.72943 5.74170 5.75064 5.78885 49.87390 49.88699 49.89178 49.90008 49.90884 49.91607 49.92108 49.92741 49.93531 49.94098 49.94763 49.96013 49.96517 49.98279 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 -0.777087 0.372151 0.323452 -0.675801 0.282364 -0.769298 0.305434 0.373994 0.410860 -0.752239 0.377146 -0.605587 0.337261 -0.651635 0.335070 0.374550 -0.755492 0.395893 0.374743 -0.766960 0.398726 0.313932 -0.769901 0.301221 0.418783 -0.671826 0.380899 0.287320 -0.687128 0.369981 0.360637 -0.664726 0.366136 0.344357 -0.747537 0.313909 0.379482 -0.789648 0.399664 0.386568 0.406350 0.393981 0.00000 0.3123 0.5421 1.8007 1.9063 -76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307 9.1023 2.1665 -11.2688 -4.8051 -5.1343 2.0307 -67.3458 58.1983 37.0092 33.3513 13.4082 -9.4745 -3.8798 -46.6319 -2.2462 -4.6464 -2864.3990 -1587.0033 -1390.0305 127.9539 -71.4719 -140.7383 65.7032 8.9470 -46.4458 -572.4332 -635.9058 -474.6925 93.9296 -8.0023 -65.4591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6926422 RMSD=1.823e-09 Dipole=-0.0929671,0.6275328,0.4000602 Quadrupole=8.0928329,-2.8703209,-5.222512,-2.0568421,2.8775709,-5.0882146 PG=C01 [X(H28O14)] 0 0.0145680773 -0.5751387594 -1.029111053 0 1.4721167354 -1.8667257901 1.2994566435 0 1.7036564832 -0.7878351786 -1.7858613778 0 -3.1216258455 -2.9694719047 -1.1295447269 0 -3.829219418 -3.6186998903 -1.1170197745 0 1.0635171556 0.7948181215 2.8898619042 0 1.2223988988 0.9234050688 3.8298417403 0 -2.7704927876 -2.9071057125 -0.209562956 0 1.9345405895 0.9425324197 2.42329774 0 0.5590380659 -1.5757174834 1.4856042465 0 0.6522533308 -0.8263297744 2.1065774801 0 2.6792940085 -0.7459429914 -1.7769276654 0 2.8792060947 0.2047217025 -1.722876521 0 3.3045286586 0.9342133012 1.506452739 0 3.4707262929 0.0033856424 1.2687650986 0 3.2291452714 1.4099705006 0.6577547395 0 -2.6928598875 -0.3275545011 -1.561540843 0 -3.014263667 -1.2513153783 -1.6382600294 0 -2.9448567228 -0.0438028387 -0.6589831004 0 3.2291105952 -1.7529529826 0.6057606718 0 3.0978544789 -1.4755966342 -0.3445337993 0 3.889055425 -2.4524958266 0.6112512092 0 -3.0003768446 0.3523555433 1.1246155779 0 -3.7952788264 0.694763638 1.5442709742 0 -2.2730777213 1.0150123508 1.3117017714 0 -1.8586202813 1.9530326674 -2.86666339 0 -2.2789543555 1.1236073035 -2.5591780717 0 -2.5553311748 2.4891347067 -3.2534710074 0 -1.0373092539 2.0637012842 1.5211967847 0 -0.318122161 1.7055732844 2.075226662 0 -0.6210187372 2.2669895915 0.6596670457 0 -2.1758326922 -2.3700890085 1.3417855045 0 -1.2137378248 -2.329140198 1.4765239735 0 -2.4797969197 -1.4484638798 1.4279707104 0 2.8499285874 2.0430170178 -1.0609345104 0 3.3317178809 2.7743590888 -1.4583257247 0 1.885274267 2.2613264345 -1.1170471992 0 0.1771851977 2.1145665433 -1.006077124 0 0.1438570326 1.125079168 -0.9908546975 0 -0.9251926029 -0.6586188398 -1.2975731319 0 -0.464234808 2.3399192104 -1.710344388 0 0.0967660314 -0.9615667135 -0.1299859452 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 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:.0146,-.5751,-1.0291;1.4721,-1.8667,1.2995;1.7037,-.7878,-1.7859;-3.1216,-2.9695,-1.1295;-3.8292,-3.6187,-1.117;1.0635,.7948,2.8899;1.2224,.9234,3.8298;-2.7705,-2.9071,-.2096;1.9345,.9425,2.4233;.559,-1.5757,1.4856;.6523,-.8263,2.1066;2.6793,-.7459,-1.7769;2.8792,.2047,-1.7229;3.3045,.9342,1.5065;3.4707,.0034,1.2688;3.2291,1.41,.6578;-2.6929,-.3276,-1.5615;-3.0143,-1.2513,-1.6383;-2.9449,-.0438,-.659;3.2291,-1.753,.6058;3.0979,-1.4756,-.3445;3.8891,-2.4525,.6113;-3.0004,.3524,1.1246;-3.7953,.6948,1.5443;-2.2731,1.015,1.3117;-1.8586,1.953,-2.8667;-2.279,1.1236,-2.5592;-2.5553,2.4891,-3.2535;-1.0373,2.0637,1.5212;-.3181,1.7056,2.0752;-.621,2.267,.6597;-2.1758,-2.3701,1.3418;-1.2137,-2.3291,1.4765;-2.4798,-1.4485,1.428;2.8499,2.043,-1.0609;3.3317,2.7744,-1.4583;1.8853,2.2613,-1.117;.1772,2.1146,-1.0061;.1439,1.1251,-.9909;-.9252,-.6586,-1.2976;-.4642,2.3399,-1.7103;.0968,-.9616,-.13; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF16/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF16 gas 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 1296.1092163856 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) -0.0452928958 0.000000 3.035601 0.000000 1.863043 3.276706 0.000000 3.946977 5.312115 5.336070 0.000000 4.903641 6.083826 6.250909 0.960387 0.000000 4.281988 3.127324 4.977646 6.916714 7.711881 0.000000 5.226271 3.774922 5.890337 7.656406 8.403630 0.961946 0.000000 3.723747 4.621609 5.195579 0.986687 1.565486 6.165250 6.850751 0.000000 4.231873 3.060847 4.556808 7.313774 8.158408 0.999091 1.576667 6.624878 0.000000 2.760688 0.976243 3.554349 4.725340 5.495838 2.801049 3.490145 3.966354 3.018751 0.000000 3.209717 1.551143 4.032122 5.413659 6.186478 1.846833 2.521166 4.627021 2.207588 0.977691 0.000000 2.772935 3.489638 0.976577 6.246107 7.144855 5.173355 6.028692 6.068561 4.587755 3.978458 4.381434 0.000000 3.048876 3.924958 1.539822 6.814509 7.745230 4.992224 5.839024 6.625155 4.315961 4.341370 4.548308 0.972959 0.000000 4.419397 3.353482 4.045686 7.967603 8.860135 2.637306 3.119859 7.389609 1.648497 3.719934 3.239479 3.740913 3.337907 0.000000 4.190460 2.737279 3.616533 7.618981 8.491212 3.008152 3.529947 7.043382 2.138880 3.319415 3.055184 3.234827 3.056199 0.974965 0.000000 4.137594 3.773019 3.623358 7.918728 8.846347 3.170278 3.784959 7.442113 2.238670 4.090127 3.706818 3.298178 2.691187 0.975867 1.552474 0.000000 2.770369 5.282176 4.426233 2.711123 3.510064 5.931701 6.779466 2.913410 6.237379 4.627942 4.989354 5.392725 5.599756 6.853708 6.790431 6.558537 0.000000 3.162610 5.397825 4.742928 1.795099 2.557412 6.427974 7.251128 2.200509 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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:-.2907,.2488,-1.1228;1.2057,-2.3444,-.622;1.1506,.4813,-2.2802;-3.8627,-1.2843,-1.8077;-4.6877,-1.7351,-2.004;1.6951,-1.3689,2.3087;2.0367,-1.9011,3.0335;-3.3555,-1.8651,-1.1921;2.4844,-1.0057,1.8155;.4291,-2.1912,-.0507;.7959,-2.0436,.8435;2.0967,.4456,-2.5194;2.5156,1.1106,-1.9459;3.6396,-.4945,.7563;3.5449,-1.0468,-.0415;3.5322,.4258,.4499;-2.9192,.9551,-.6056;-3.4521,.3328,-1.1452;-2.9421,.5897,.3025;2.7977,-1.9128,-1.5496;2.574,-1.071,-2.038;3.2707,-2.4826,-2.1632;-2.6012,-.2836,1.8717;-3.2131,-.253,2.6132;-1.7204,.0447,2.2172;-1.8183,3.4726,-.3808;-2.3592,2.6744,-.5526;-2.4288,4.1732,-.138;-.2598,.6159,2.677;.4414,-.0626,2.6609;.0393,1.3093,2.0553;-2.3986,-2.5207,.113;-1.4443,-2.6391,-.0308;-2.4638,-1.867,.8324;3.0218,2.0558,-.3123;3.5838,2.8358,-.2844;2.1379,2.3171,.0506;.4861,2.2413,.5168;.2297,1.491,-.0764;-1.2562,.4219,-1.1097;-.1967,2.9142,.3187;-.1477,-.638,-.7259; 0.3845069 0.2574419 0.2335261 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= 1.74D-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 -1070.69264219939 -1070.69264220 1 1.067241354635e+03 -5.125016352498e+03 1.691018432174e+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. PT11156.700S Tue Nov 5 02:59:51 2024 -19.14594 -19.14258 -19.14100 -19.13678 -19.12935 -19.12705 -19.12527 -19.12423 -19.12330 -19.12288 -19.12000 -19.11751 -19.11490 -19.10991 -1.04122 -1.03499 -1.03161 -1.03076 -1.02443 -1.01882 -1.01666 -1.01305 -1.00868 -1.00798 -1.00438 -0.99859 -0.99549 -0.99248 -0.56456 -0.56006 -0.55738 -0.55250 -0.54853 -0.54404 -0.53977 -0.53714 -0.53480 -0.53308 -0.53080 -0.52875 -0.52410 -0.52027 -0.45796 -0.44614 -0.44472 -0.42989 -0.42388 -0.41400 -0.40766 -0.40651 -0.39685 -0.39256 -0.38290 -0.37862 -0.37338 -0.35850 -0.34370 -0.33932 -0.33897 -0.33478 -0.33138 -0.33093 -0.32704 -0.32343 -0.32217 -0.32039 -0.31728 -0.31450 -0.31391 -0.30796 -0.00983 0.01295 0.02063 0.02845 0.03705 0.04261 0.06433 0.07513 0.07628 0.08834 0.09248 0.09841 0.10358 0.10874 0.11085 0.12169 0.12181 0.13142 0.14022 0.14559 0.14967 0.15178 0.15339 0.15974 0.16254 0.16942 0.17218 0.17634 0.18284 0.18495 0.18685 0.19091 0.19748 0.20006 0.20563 0.21091 0.21480 0.21791 0.22126 0.22678 0.22953 0.23267 0.23990 0.24170 0.24463 0.24727 0.25007 0.25617 0.25886 0.26010 0.26260 0.26863 0.27093 0.27487 0.27574 0.27771 0.27982 0.28289 0.28553 0.28822 0.29076 0.29731 0.30306 0.30918 0.31072 0.32581 0.32812 0.33707 0.34272 0.35074 0.37211 0.38299 0.38657 0.41686 0.42875 0.43758 0.43953 0.45320 0.46766 0.47385 0.48345 0.49989 0.50345 0.51437 0.51829 0.52696 0.53162 0.54589 0.54670 0.55716 0.55905 0.56311 0.56513 0.57802 0.58051 0.58616 0.59056 0.60172 0.60839 0.60970 0.62258 0.62426 0.63222 0.64298 0.65083 0.65929 0.66559 0.67126 0.67223 0.68680 0.71069 0.71989 0.92651 0.94148 0.94274 0.94796 0.95738 0.96492 0.97171 0.97557 0.98493 0.98760 0.99317 1.00045 1.00690 1.01648 1.02156 1.03136 1.03405 1.04183 1.04658 1.05259 1.05382 1.06000 1.06630 1.06938 1.07351 1.07436 1.08111 1.08528 1.08691 1.09990 1.10234 1.10958 1.11479 1.12251 1.12764 1.13533 1.14303 1.15518 1.17292 1.17565 1.19179 1.21485 1.23279 1.24607 1.25743 1.26186 1.27317 1.27566 1.28917 1.29761 1.30131 1.31250 1.31910 1.32811 1.32930 1.34162 1.34829 1.36336 1.36631 1.37193 1.38353 1.38835 1.39737 1.40061 1.41062 1.42935 1.43279 1.43986 1.45365 1.45679 1.46413 1.46963 1.48008 1.48322 1.49645 1.52139 1.52833 1.53347 1.53968 1.54745 1.55497 1.56074 1.56884 1.57828 1.58613 1.59139 1.60267 1.61136 1.61425 1.63430 1.64954 1.65864 1.67599 1.68715 1.69349 1.69866 1.71413 1.72059 1.73543 1.73655 1.75909 1.76827 1.77802 1.78013 1.79510 1.81216 1.81716 1.82873 1.83728 1.84774 1.87270 1.90486 2.02085 2.02953 2.03077 2.03651 2.04013 2.04114 2.17219 2.19177 2.20262 2.22706 2.23655 2.24091 2.24802 2.28128 2.29810 2.31106 2.31316 2.32189 2.33051 2.34725 2.36190 2.36323 2.37084 2.38824 2.39442 2.41329 2.43284 2.45821 2.46874 2.47589 2.50615 2.50933 2.52929 2.53491 2.61687 2.63963 2.64483 2.65429 2.65540 2.67806 2.69727 2.70591 2.71350 2.72388 2.72577 2.74369 2.76631 2.77860 2.79594 2.80728 2.82214 2.83811 2.85284 2.88464 2.90049 2.92161 3.05764 3.06728 3.07342 3.07614 3.08208 3.08324 3.10016 3.10445 3.11278 3.11876 3.12134 3.12789 3.13250 3.13709 3.13930 3.14304 3.14503 3.15912 3.16195 3.16813 3.17683 3.18573 3.19074 3.20068 3.20553 3.21263 3.22758 3.23335 3.29822 3.30512 3.30950 3.31327 3.31599 3.32058 3.32779 3.34128 3.34195 3.34889 3.35742 3.37105 3.37405 3.38347 3.65902 3.67617 3.69301 3.70262 3.70766 3.72099 3.73553 3.73904 3.75075 3.75409 3.76477 3.77329 3.77977 3.81413 3.88936 3.89414 3.89859 3.90695 3.91219 3.91296 3.92248 3.93060 3.93918 3.94238 3.94655 3.95730 3.97938 4.01940 4.96432 4.98015 4.99484 5.00452 5.00736 5.01357 5.01592 5.02580 5.02877 5.04108 5.08096 5.10003 5.12722 5.13064 5.37524 5.38623 5.39885 5.40662 5.41315 5.41934 5.42888 5.45099 5.45872 5.47943 5.49229 5.50435 5.52118 5.57248 5.63302 5.65321 5.65540 5.66478 5.66651 5.67266 5.67683 5.68182 5.68635 5.71001 5.72943 5.74170 5.75064 5.78885 49.87390 49.88699 49.89178 49.90008 49.90884 49.91607 49.92108 49.92741 49.93531 49.94098 49.94763 49.96013 49.96517 49.98279 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 -0.777087 0.372151 0.323452 -0.675801 0.282364 -0.769298 0.305434 0.373994 0.410860 -0.752239 0.377146 -0.605587 0.337261 -0.651635 0.335070 0.374550 -0.755492 0.395893 0.374743 -0.766960 0.398726 0.313932 -0.769901 0.301221 0.418783 -0.671826 0.380899 0.287320 -0.687128 0.369981 0.360637 -0.664726 0.366136 0.344357 -0.747537 0.313909 0.379482 -0.789648 0.399664 0.386568 0.406350 0.393981 -0.00000 0.3123 0.5421 1.8007 1.9063 -76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307 9.1023 2.1665 -11.2688 -4.8051 -5.1343 2.0307 -67.3458 58.1983 37.0092 33.3513 13.4082 -9.4745 -3.8798 -46.6319 -2.2462 -4.6464 -2864.3990 -1587.0033 -1390.0305 127.9539 -71.4719 -140.7383 65.7032 8.9470 -46.4458 -572.4332 -635.9058 -474.6925 93.9296 -8.0023 -65.4591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6926422 RMSD=1.823e-09 Dipole=-0.0929671,0.6275328,0.4000602 Quadrupole=8.0928329,-2.8703209,-5.222512,-2.0568421,2.8775709,-5.0882146 PG=C01 [X(H28O14)] 0 0.0145680773 -0.5751387594 -1.029111053 0 1.4721167354 -1.8667257901 1.2994566435 0 1.7036564832 -0.7878351786 -1.7858613778 0 -3.1216258455 -2.9694719047 -1.1295447269 0 -3.829219418 -3.6186998903 -1.1170197745 0 1.0635171556 0.7948181215 2.8898619042 0 1.2223988988 0.9234050688 3.8298417403 0 -2.7704927876 -2.9071057125 -0.209562956 0 1.9345405895 0.9425324197 2.42329774 0 0.5590380659 -1.5757174834 1.4856042465 0 0.6522533308 -0.8263297744 2.1065774801 0 2.6792940085 -0.7459429914 -1.7769276654 0 2.8792060947 0.2047217025 -1.722876521 0 3.3045286586 0.9342133012 1.506452739 0 3.4707262929 0.0033856424 1.2687650986 0 3.2291452714 1.4099705006 0.6577547395 0 -2.6928598875 -0.3275545011 -1.561540843 0 -3.014263667 -1.2513153783 -1.6382600294 0 -2.9448567228 -0.0438028387 -0.6589831004 0 3.2291105952 -1.7529529826 0.6057606718 0 3.0978544789 -1.4755966342 -0.3445337993 0 3.889055425 -2.4524958266 0.6112512092 0 -3.0003768446 0.3523555433 1.1246155779 0 -3.7952788264 0.694763638 1.5442709742 0 -2.2730777213 1.0150123508 1.3117017714 0 -1.8586202813 1.9530326674 -2.86666339 0 -2.2789543555 1.1236073035 -2.5591780717 0 -2.5553311748 2.4891347067 -3.2534710074 0 -1.0373092539 2.0637012842 1.5211967847 0 -0.318122161 1.7055732844 2.075226662 0 -0.6210187372 2.2669895915 0.6596670457 0 -2.1758326922 -2.3700890085 1.3417855045 0 -1.2137378248 -2.329140198 1.4765239735 0 -2.4797969197 -1.4484638798 1.4279707104 0 2.8499285874 2.0430170178 -1.0609345104 0 3.3317178809 2.7743590888 -1.4583257247 0 1.885274267 2.2613264345 -1.1170471992 0 0.1771851977 2.1145665433 -1.006077124 0 0.1438570326 1.125079168 -0.9908546975 0 -0.9251926029 -0.6586188398 -1.2975731319 0 -0.464234808 2.3399192104 -1.710344388 0 0.0967660314 -0.9615667135 -0.1299859452 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 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:.0146,-.5751,-1.0291;1.4721,-1.8667,1.2995;1.7037,-.7878,-1.7859;-3.1216,-2.9695,-1.1295;-3.8292,-3.6187,-1.117;1.0635,.7948,2.8899;1.2224,.9234,3.8298;-2.7705,-2.9071,-.2096;1.9345,.9425,2.4233;.559,-1.5757,1.4856;.6523,-.8263,2.1066;2.6793,-.7459,-1.7769;2.8792,.2047,-1.7229;3.3045,.9342,1.5065;3.4707,.0034,1.2688;3.2291,1.41,.6578;-2.6929,-.3276,-1.5615;-3.0143,-1.2513,-1.6383;-2.9449,-.0438,-.659;3.2291,-1.753,.6058;3.0979,-1.4756,-.3445;3.8891,-2.4525,.6113;-3.0004,.3524,1.1246;-3.7953,.6948,1.5443;-2.2731,1.015,1.3117;-1.8586,1.953,-2.8667;-2.279,1.1236,-2.5592;-2.5553,2.4891,-3.2535;-1.0373,2.0637,1.5212;-.3181,1.7056,2.0752;-.621,2.267,.6597;-2.1758,-2.3701,1.3418;-1.2137,-2.3291,1.4765;-2.4798,-1.4485,1.428;2.8499,2.043,-1.0609;3.3317,2.7744,-1.4583;1.8853,2.2613,-1.117;.1772,2.1146,-1.0061;.1439,1.1251,-.9909;-.9252,-.6586,-1.2976;-.4642,2.3399,-1.7103;.0968,-.9616,-.13; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF16/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF16 gas 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 1296.1092163856 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) -0.0452928958 0.000000 3.035601 0.000000 1.863043 3.276706 0.000000 3.946977 5.312115 5.336070 0.000000 4.903641 6.083826 6.250909 0.960387 0.000000 4.281988 3.127324 4.977646 6.916714 7.711881 0.000000 5.226271 3.774922 5.890337 7.656406 8.403630 0.961946 0.000000 3.723747 4.621609 5.195579 0.986687 1.565486 6.165250 6.850751 0.000000 4.231873 3.060847 4.556808 7.313774 8.158408 0.999091 1.576667 6.624878 0.000000 2.760688 0.976243 3.554349 4.725340 5.495838 2.801049 3.490145 3.966354 3.018751 0.000000 3.209717 1.551143 4.032122 5.413659 6.186478 1.846833 2.521166 4.627021 2.207588 0.977691 0.000000 2.772935 3.489638 0.976577 6.246107 7.144855 5.173355 6.028692 6.068561 4.587755 3.978458 4.381434 0.000000 3.048876 3.924958 1.539822 6.814509 7.745230 4.992224 5.839024 6.625155 4.315961 4.341370 4.548308 0.972959 0.000000 4.419397 3.353482 4.045686 7.967603 8.860135 2.637306 3.119859 7.389609 1.648497 3.719934 3.239479 3.740913 3.337907 0.000000 4.190460 2.737279 3.616533 7.618981 8.491212 3.008152 3.529947 7.043382 2.138880 3.319415 3.055184 3.234827 3.056199 0.974965 0.000000 4.137594 3.773019 3.623358 7.918728 8.846347 3.170278 3.784959 7.442113 2.238670 4.090127 3.706818 3.298178 2.691187 0.975867 1.552474 0.000000 2.770369 5.282176 4.426233 2.711123 3.510064 5.931701 6.779466 2.913410 6.237379 4.627942 4.989354 5.392725 5.599756 6.853708 6.790431 6.558537 0.000000 3.162610 5.397825 4.742928 1.795099 2.557412 6.427974 7.251128 2.200509 6.767561 4.757336 5.258114 5.717624 6.071259 7.388700 7.216659 7.164795 0.981081 0.000000 3.029440 5.164125 4.840673 2.968538 3.711035 5.418916 6.200892 2.903599 5.855069 4.384438 4.604332 5.777012 5.925651 6.685839 6.699115 6.478083 0.979095 1.556241 0.000000 3.793855 1.892402 2.996384 6.695002 7.501267 4.049451 4.645910 6.163770 3.499285 2.816882 3.122703 2.644536 3.062266 2.835101 1.892796 3.163351 6.465191 6.653344 6.529827 0.000000 3.284224 2.344933 2.119960 6.444365 7.292049 4.444618 5.167006 6.041931 3.855067 3.131297 3.522848 1.661126 2.184286 3.045661 2.220170 3.057502 6.027560 6.251561 6.217980 0.998606 0.000000 4.607267 2.580377 3.645986 7.242050 7.994918 4.870398 5.372810 6.725324 4.316232 3.552780 3.918840 3.174782 3.678145 3.551458 2.576563 3.918710 7.249690 7.359276 7.356470 0.961726 1.579195 0.000000 3.819513 4.995807 5.647906 4.016277 4.634781 4.452763 5.047393 3.529443 5.136954 4.064137 3.961724 6.471775 6.534486 6.343200 6.482109 6.335886 2.787881 3.194595 1.827908 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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:-.2907,.2488,-1.1228;1.2057,-2.3444,-.622;1.1506,.4813,-2.2802;-3.8627,-1.2843,-1.8077;-4.6877,-1.7351,-2.004;1.6951,-1.3689,2.3087;2.0367,-1.9011,3.0335;-3.3555,-1.8651,-1.1921;2.4844,-1.0057,1.8155;.4291,-2.1912,-.0507;.7959,-2.0436,.8435;2.0967,.4456,-2.5194;2.5156,1.1106,-1.9459;3.6396,-.4945,.7563;3.5449,-1.0468,-.0415;3.5322,.4258,.4499;-2.9192,.9551,-.6056;-3.4521,.3328,-1.1452;-2.9421,.5897,.3025;2.7977,-1.9128,-1.5496;2.574,-1.071,-2.038;3.2707,-2.4826,-2.1632;-2.6012,-.2836,1.8717;-3.2131,-.253,2.6132;-1.7204,.0447,2.2172;-1.8183,3.4726,-.3808;-2.3592,2.6744,-.5526;-2.4288,4.1732,-.138;-.2598,.6159,2.677;.4414,-.0626,2.6609;.0393,1.3093,2.0553;-2.3986,-2.5207,.113;-1.4443,-2.6391,-.0308;-2.4638,-1.867,.8324;3.0218,2.0558,-.3123;3.5838,2.8358,-.2844;2.1379,2.3171,.0506;.4861,2.2413,.5168;.2297,1.491,-.0764;-1.2562,.4219,-1.1097;-.1967,2.9142,.3187;-.1477,-.638,-.7259; 0.3845069 0.2574419 0.2335261 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= 8.47D-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= 875 875 875 875 875 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70408132456 -1070.73265823097 -0.028576906412 -1070.73281393125 -0.000155700282 -1070.73290627761 -0.000092346358 -1070.73292265981 -0.000016382193 -1070.73292326395 -0.000000604140 -1070.73292332136 -0.000000057417 -1070.73292333134 -0.000000009973 -1070.73292333145 -0.000000000116 -1070.73292333 9 1.067126415859e+03 -5.125174253602e+03 1.691250990922e+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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1.90446 1.92447 1.94480 1.95570 1.98052 2.01317 2.02666 2.03842 2.05116 2.05482 2.06459 2.08848 2.10128 2.10896 2.11901 2.13203 2.15523 2.16790 2.17681 2.19317 2.20586 2.22423 2.23615 2.25701 2.26861 2.27531 2.28741 2.29584 2.32721 2.33006 2.37192 2.39424 2.69167 2.69901 2.70976 2.72595 2.72755 2.74473 2.75166 2.76506 2.76770 2.78356 2.79646 2.80392 2.81305 2.83817 2.84457 2.85046 2.86115 2.87580 2.88396 2.91015 2.94919 2.98819 2.99734 3.02706 3.03412 3.04383 3.06242 3.07862 3.13443 3.14294 3.14988 3.17135 3.17606 3.18879 3.19369 3.20960 3.22552 3.23070 3.23413 3.24551 3.25323 3.25654 3.27114 3.27760 3.28308 3.29251 3.31019 3.31687 3.32468 3.33384 3.34170 3.34998 3.35925 3.36605 3.37407 3.38413 3.39542 3.40172 3.40536 3.40826 3.40954 3.41735 3.42107 3.42716 3.43295 3.43498 3.43992 3.45097 3.46140 3.46180 3.46315 3.46583 3.47703 3.48218 3.48911 3.49445 3.50062 3.50421 3.51026 3.51046 3.51827 3.52546 3.52720 3.53378 3.54550 3.55092 3.56102 3.57612 3.58287 3.58488 3.59337 3.59552 3.60861 3.62649 3.62939 3.65193 3.68934 3.72999 3.78300 3.79163 3.80712 3.82059 3.82323 3.84642 3.90943 3.92619 3.93134 3.94159 3.95221 3.98492 3.99818 4.00443 4.01039 4.01834 4.02794 4.04048 4.05211 4.06122 4.10482 4.11734 4.12562 4.13390 4.14402 4.14617 4.16530 4.17162 4.17600 4.19338 4.20093 4.20457 4.21638 4.22074 4.23151 4.23828 4.25663 4.27946 4.28977 4.30612 4.31791 4.33140 4.33797 4.33980 4.34462 4.35069 4.35694 4.36143 4.36574 4.37981 4.40087 4.41167 4.43002 4.43916 4.45095 4.49725 4.62750 4.63520 4.64070 4.64363 4.65213 4.65704 4.70377 4.70695 4.71383 4.72879 4.73642 4.75174 4.76515 4.78403 4.82631 4.83376 4.84180 4.84741 4.85606 4.86885 4.87268 4.87735 4.88863 4.89760 4.90891 4.93171 4.94378 4.95770 5.06499 5.08024 5.09241 5.10055 5.11031 5.11366 5.12665 5.13576 5.14247 5.14359 5.15488 5.16323 5.16614 5.16828 5.17191 5.17326 5.18265 5.19638 5.21527 5.22893 5.23873 5.24709 5.24762 5.25455 5.25815 5.26595 5.26912 5.27300 5.28392 5.28648 5.29097 5.30072 5.30844 5.31221 5.31383 5.31909 5.32324 5.33865 5.34157 5.34501 5.36331 5.37146 5.37670 5.38285 5.38684 5.39521 5.39546 5.41130 5.41522 5.41708 5.41898 5.42732 5.43850 5.44903 5.45490 5.45745 5.46397 5.46830 5.47186 5.47695 5.48109 5.48768 5.48983 5.49860 5.51009 5.51409 5.52278 5.53105 5.54093 5.55092 5.55891 5.56325 5.57003 5.57857 5.58263 5.58951 5.59507 5.59919 5.60081 5.61107 5.61381 5.61512 5.62083 5.62607 5.62975 5.64838 5.65250 5.66548 5.67830 5.68384 5.73598 5.74097 5.74409 5.74919 5.75877 5.76523 5.76914 5.78874 5.79733 5.79878 5.80749 5.81928 5.83074 5.84336 5.85609 5.87115 5.88467 5.89375 5.91755 5.93784 5.95481 5.96606 6.91067 6.91721 6.92805 6.93810 6.95675 6.97337 6.97979 6.99612 7.00115 7.00860 7.01526 7.02246 7.02576 7.03495 7.04599 7.05288 7.05498 7.05978 7.06941 7.08021 7.08485 7.09257 7.10604 7.12401 7.12643 7.13795 7.16570 7.20374 14.34656 14.34869 14.35459 14.35823 14.36834 14.37062 14.37906 14.38262 14.38707 14.39633 14.40081 14.40268 14.40823 14.41039 14.41108 14.41531 14.41857 14.42286 14.42830 14.43509 14.43529 14.43656 14.44111 14.44271 14.44453 14.45667 14.45820 14.46033 14.46316 14.47214 14.47735 14.48151 14.48670 14.49415 14.49557 14.50406 14.50783 14.51637 14.53711 14.54786 14.56779 14.58542 14.65811 14.66436 14.66588 14.67051 14.67604 14.68086 14.68748 14.69107 14.69150 14.69540 14.69938 14.70378 14.71676 14.74181 15.03011 15.03543 15.03817 15.04214 15.06671 15.07480 15.07733 15.08102 15.08418 15.08828 15.09155 15.09769 15.10006 15.10825 50.00012 50.01059 50.01499 50.01898 50.02813 50.03692 50.05208 50.06093 50.06466 50.08459 50.08731 50.10007 50.11482 50.13475 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 -0.830542 0.326317 0.327178 -0.689376 0.234129 -0.786373 0.260154 0.445004 0.507262 -0.707314 0.370092 -0.644240 0.316113 -0.706740 0.337217 0.371453 -0.674932 0.349283 0.352644 -0.727584 0.457443 0.271107 -0.763086 0.256040 0.502080 -0.635604 0.394449 0.236216 -0.745458 0.386696 0.364542 -0.703192 0.345087 0.353911 -0.692113 0.266857 0.422531 -0.919421 0.547895 0.391625 0.390337 0.442316 -0.00000 0.4006 0.5258 1.7026 1.8264 -76.5970 -83.0788 -95.7465 -4.5967 -4.8690 1.8912 8.5437 2.0619 -10.6057 -4.5967 -4.8690 1.8912 -62.6901 56.6491 35.3447 32.7720 12.4206 -9.5216 -3.8625 -45.0481 -2.1987 -4.5415 -2858.7407 -1577.8285 -1372.8464 126.1820 -65.9938 -135.7603 63.9763 7.0485 -45.7263 -576.5735 -630.6647 -474.1710 89.9477 -8.5436 -64.2579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7329233 RMSD=7.399e-09 Dipole=-0.0485299,0.6067477,0.3818831 Quadrupole=7.6217687,-2.7333833,-4.8883854,-1.990129,2.7216344,-4.8062265 PG=C01 [X(H28O14)] 0 0.0145680773 -0.5751387594 -1.029111053 0 1.4721167354 -1.8667257901 1.2994566435 0 1.7036564832 -0.7878351786 -1.7858613778 0 -3.1216258455 -2.9694719047 -1.1295447269 0 -3.829219418 -3.6186998903 -1.1170197745 0 1.0635171556 0.7948181215 2.8898619042 0 1.2223988988 0.9234050688 3.8298417403 0 -2.7704927876 -2.9071057125 -0.209562956 0 1.9345405895 0.9425324197 2.42329774 0 0.5590380659 -1.5757174834 1.4856042465 0 0.6522533308 -0.8263297744 2.1065774801 0 2.6792940085 -0.7459429914 -1.7769276654 0 2.8792060947 0.2047217025 -1.722876521 0 3.3045286586 0.9342133012 1.506452739 0 3.4707262929 0.0033856424 1.2687650986 0 3.2291452714 1.4099705006 0.6577547395 0 -2.6928598875 -0.3275545011 -1.561540843 0 -3.014263667 -1.2513153783 -1.6382600294 0 -2.9448567228 -0.0438028387 -0.6589831004 0 3.2291105952 -1.7529529826 0.6057606718 0 3.0978544789 -1.4755966342 -0.3445337993 0 3.889055425 -2.4524958266 0.6112512092 0 -3.0003768446 0.3523555433 1.1246155779 0 -3.7952788264 0.694763638 1.5442709742 0 -2.2730777213 1.0150123508 1.3117017714 0 -1.8586202813 1.9530326674 -2.86666339 0 -2.2789543555 1.1236073035 -2.5591780717 0 -2.5553311748 2.4891347067 -3.2534710074 0 -1.0373092539 2.0637012842 1.5211967847 0 -0.318122161 1.7055732844 2.075226662 0 -0.6210187372 2.2669895915 0.6596670457 0 -2.1758326922 -2.3700890085 1.3417855045 0 -1.2137378248 -2.329140198 1.4765239735 0 -2.4797969197 -1.4484638798 1.4279707104 0 2.8499285874 2.0430170178 -1.0609345104 0 3.3317178809 2.7743590888 -1.4583257247 0 1.885274267 2.2613264345 -1.1170471992 0 0.1771851977 2.1145665433 -1.006077124 0 0.1438570326 1.125079168 -0.9908546975 0 -0.9251926029 -0.6586188398 -1.2975731319 0 -0.464234808 2.3399192104 -1.710344388 0 0.0967660314 -0.9615667135 -0.1299859452