Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF312 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0156,-.9729,-2.3508;2.3223,1.8263,-1.2248;-1.0261,-.9854,-1.3359;.9427,2.3286,2.3131;1.657,2.0889,1.6875;-.5676,2.4423,-1.8003;-.8079,3.0461,-2.51;.2622,2.762,1.7606;.3878,2.2033,-1.9506;1.9696,1.7952,-2.1363;1.9755,.8411,-2.3471;-.3538,-1.7152,-1.3693;-.8756,-2.5395,-1.4669;3.0576,-1.0928,.275;2.27,-1.4703,.7099;2.8361,-1.1397,-.6734;-2.0397,-3.8988,-1.2635;-2.1672,-3.682,-.3165;-2.8179,-3.5345,-1.696;.5569,-2.093,1.2038;.2834,-1.309,1.7272;.2383,-1.9123,.2919;-2.6231,.9152,1.3581;-1.8927,.5004,1.857;-2.2843,1.8107,1.1841;-1.1191,3.2619,.7141;-.8945,3.0438,-.2193;-1.4087,4.1792,.7084;-2.1633,.2284,-1.2896;-2.3651,.3874,-.3432;-1.6375,1.0085,-1.5534;-2.1822,-3.0676,1.3882;-1.2349,-2.8555,1.4535;-2.5985,-2.2063,1.2773;2.8566,1.5706,.493;3.7403,1.9154,.6566;2.9533,.584,.4778;-.3314,.0305,2.6601;.183,.8784,2.5766;1.121,-1.3008,-2.0997;-.4035,-.1436,3.6038;2.2837,-1.4849,-3.1198; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520749/Gau-2054249.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520749/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF312/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF312 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 8 9 10 12 12 12 13 14 14 14 15 17 17 18 20 20 20 21 23 23 23 24 25 26 26 29 29 32 32 35 35 38 38 11 16 40 42 10 35 12 29 5 8 39 35 7 9 27 31 26 10 11 13 22 40 17 15 16 37 20 18 19 32 21 22 33 38 24 25 30 38 26 27 28 30 31 33 34 36 37 39 41 1.8145 1.8748 0.9853 0.962 0.9779 1.8171 0.9928 1.664 0.9793 0.9778 1.6582 1.7705 0.9622 0.9963 1.7229 1.8059 1.8036 1.6441 0.977 0.9804 1.7746 1.6971 1.8011 0.9757 0.9751 1.6922 1.8884 0.9799 0.9619 1.812 0.9814 0.9827 1.9633 1.7443 0.977 0.9731 1.7999 1.8175 1.9196 0.9845 0.9619 0.9806 0.977 0.9729 0.963 0.9625 0.9915 0.9953 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 16 16 40 5 5 8 7 7 7 9 9 27 2 2 9 3 3 3 13 13 22 15 15 16 1 13 13 18 15 15 21 21 22 24 24 25 23 8 8 8 25 25 27 3 3 30 18 18 33 20 2 2 2 5 5 36 21 21 21 24 24 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 16 17 17 17 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 16 40 42 40 42 42 8 39 39 9 27 31 27 31 31 9 11 11 13 22 40 22 40 40 16 37 37 14 18 19 19 21 22 22 33 33 25 30 30 26 25 27 28 27 28 28 30 31 31 33 34 34 32 5 36 37 36 37 37 24 39 41 39 41 41 95.5543 108.182 122.6772 98.03 123.0898 106.242 104.7812 102.8073 99.1251 106.1874 114.2247 116.8126 113.8316 113.4756 92.2546 103.5192 103.2989 105.8198 105.127 106.0289 115.0496 100.2157 128.6817 98.0489 103.3851 106.2712 98.638 164.8899 91.5022 100.7355 104.2165 97.4053 89.4729 104.9303 89.3182 83.8838 102.8079 104.5362 92.918 161.9624 96.503 108.301 119.8919 101.7223 122.6539 105.9205 106.6017 101.9553 103.9971 97.4115 101.4514 103.5168 164.7414 113.4133 112.3496 98.8714 113.7341 111.5771 105.6363 105.3677 115.2869 114.3298 100.7543 114.566 105.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 12 4 4 6 1 12 14 17 15 20 12 23 6 23 6 14 4 1 10 12 4 4 6 1 12 14 17 15 20 12 23 6 23 6 14 4 1 2 3 5 8 9 11 13 15 18 20 21 22 24 27 30 31 37 39 40 2 3 5 8 9 11 13 15 18 20 21 22 24 27 30 31 37 39 40 35 29 35 26 10 10 17 20 32 33 38 20 38 26 29 29 35 38 12 35 29 35 26 10 10 17 20 32 33 38 20 38 26 29 29 35 38 12 3 2 3 1 3 23 33 4 1 21 2 33 1 5 2 1 3 1 4 3 2 3 1 3 23 33 4 1 21 2 33 1 5 2 1 3 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.4468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4887 175.4654 174.4801 179.2463 173.0183 167.5279 179.278 170.2362 186.7235 183.0337 177.8725 175.1692 178.5244 174.0437 178.6177 175.7989 177.7389 169.0077 175.1544 179.6799 180.2453 171.2018 182.1324 169.7357 172.0763 167.517 178.7915 174.9216 176.556 176.0954 168.408 188.0551 186.1623 171.7644 184.9639 185.1332 183.3944 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 40 40 42 42 11 11 11 16 16 16 42 42 42 11 40 42 5 5 5 39 39 39 8 8 8 39 39 39 5 5 5 8 8 8 7 7 27 27 31 31 7 7 7 9 9 9 31 31 31 7 7 9 9 27 27 9 9 9 11 11 11 3 3 22 22 40 40 3 3 3 13 13 13 40 40 40 13 13 22 22 40 40 16 16 37 37 15 37 15 15 15 16 16 16 13 13 19 19 15 15 15 22 22 22 33 33 33 21 22 24 24 25 25 25 25 25 30 30 30 24 30 23 23 23 18 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 32 32 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 16 16 35 35 35 35 35 35 32 32 32 32 38 38 38 38 38 38 38 38 38 33 33 29 29 29 29 38 38 38 38 38 38 25 25 26 26 26 33 33 2 9 2 9 2 9 3 13 22 3 13 22 3 13 22 14 14 14 25 27 28 25 27 28 2 36 37 2 36 37 21 24 41 21 24 41 2 11 2 11 2 11 8 25 28 8 25 28 8 25 28 3 30 3 30 3 30 5 36 37 5 36 37 18 19 18 19 18 19 15 21 33 15 21 33 15 21 33 30 31 30 31 30 31 21 22 21 22 1 1 2 5 36 2 5 36 33 34 33 34 24 39 41 24 39 41 24 39 41 32 32 3 31 3 31 21 39 41 21 39 41 26 26 8 27 28 20 20 -4.5868 -110.3648 94.3121 -11.4659 -139.0718 115.1502 14.0848 156.1609 -95.7305 110.371 -107.553 0.5557 -122.1116 19.9644 128.0731 57.7371 -51.5518 -166.9606 114.4792 11.1099 -112.4426 10.4961 -92.8732 143.5742 -7.8222 122.8319 -117.3566 94.3268 -135.0191 -15.2075 -2.0892 -113.0512 127.7653 104.8946 -6.0674 -125.2508 137.9945 -114.0023 11.3365 119.3396 -91.6086 16.3945 -140.5528 120.3362 -8.3207 -16.2323 -115.3434 115.9997 99.4413 0.3302 -128.3267 127.2121 -123.7396 1.3751 110.4234 -114.6378 -5.5895 -7.0906 -140.5176 109.3246 -115.1214 111.4515 1.2937 -73.8686 29.9829 33.2591 137.1105 140.5594 -115.5892 -113.2677 -15.3255 71.6282 137.8339 -124.2239 -37.2702 6.3183 104.2604 -168.7859 93.051 -158.127 -12.5155 96.3065 -119.9044 -11.0824 -119.1418 -14.6943 -18.6093 85.8381 55.5142 -53.6005 -102.9562 15.1639 141.7582 3.089 121.2091 -112.1966 -38.3018 66.3446 -138.0987 -33.4522 124.0859 13.9956 -110.2698 31.9855 -78.1048 157.6299 -50.7626 -160.8529 74.8818 79.0603 -26.0342 13.6395 -92.1571 116.8966 11.1 -118.9907 -0.1033 111.6462 -24.7528 94.1346 -154.1159 43.6184 -62.0053 -49.4924 60.7766 178.5328 62.6449 -41.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1291.2270324049 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= 1.28D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 50 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00093 0.00196 0.00215 0.00270 0.00318 0.00391 0.00461 0.00492 0.00521 0.00552 0.00614 0.00641 0.00685 0.00795 0.00872 0.00910 0.01013 0.01084 0.01144 0.01276 0.01545 0.01609 0.01729 0.01864 0.02177 0.02432 0.02558 0.02587 0.02634 0.02993 0.03109 0.03270 0.03344 0.03440 0.03568 0.03649 0.03752 0.03959 0.04034 0.04136 0.04180 0.04311 0.04358 0.04431 0.04482 0.04546 0.04754 0.04874 0.04893 0.04936 0.05070 0.05084 0.05144 0.05332 0.05407 0.05526 0.05578 0.05634 0.05756 0.05819 0.05891 0.06015 0.06040 0.06195 0.06231 0.06360 0.06426 0.06465 0.06636 0.06657 0.06700 0.06843 0.06866 0.06969 0.07055 0.07126 0.07283 0.07455 0.07514 0.07737 0.07805 0.07978 0.08602 0.08840 0.09180 0.09369 0.09761 0.10121 0.11793 0.12378 0.14425 0.37374 0.37624 0.37809 0.38779 0.40071 0.44589 0.45904 0.46602 0.47063 0.47813 0.48465 0.49357 0.49451 0.50197 0.50309 0.50639 0.51049 0.51215 0.51615 0.51947 0.53246 0.54872 0.54952 0.54996 0.55042 0.55065 0.55239 0.59197 -1.60566693e-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.42858 3.52754 1.86491 1.82300 1.85067 3.47026 1.86686 3.28105 1.85347 1.85089 3.24370 3.39204 1.82358 1.87535 3.32845 3.44425 3.44283 3.22217 1.85187 1.85592 3.34288 3.27380 3.40935 1.85550 1.84780 3.26984 3.43925 1.85988 1.82379 3.39375 1.85705 1.86317 3.37192 3.35446 1.84859 1.84790 3.44555 3.49917 3.49844 1.86145 1.82337 1.85558 1.85058 1.86122 1.82372 1.82397 1.87245 1.87466 1.82406 1.56914 1.89119 2.15047 1.73140 2.20877 1.85808 1.83988 1.89629 1.79430 1.85694 2.03727 2.08889 1.94900 1.95697 1.56618 1.88602 1.81547 1.87155 1.87687 1.89557 2.02829 1.74350 2.18195 1.67900 1.80318 1.83009 1.75679 2.88975 1.70102 1.91482 1.83466 1.90567 1.63445 1.83747 1.96534 1.66384 1.81090 1.85893 1.61753 2.90191 1.55680 1.90472 2.08416 1.82972 2.20268 1.85557 1.86139 1.81989 1.81587 1.74145 1.92885 1.83655 2.95921 1.88306 2.05464 1.66770 2.03329 1.93765 1.85123 1.90568 1.88526 2.05779 1.65485 2.05488 1.85226 2.98261 3.05105 3.09976 3.10820 3.10136 3.04672 2.94446 3.14564 2.99183 3.87101 3.07756 3.06870 3.03705 3.05710 3.04873 3.13502 3.01108 3.07619 2.94895 3.04917 3.16355 3.14871 3.02319 3.18207 3.03132 3.20407 2.94696 3.14367 3.52707 3.09588 3.03560 2.96937 3.28912 3.23034 3.01314 3.21134 3.26422 3.18908 -0.09632 -2.05432 1.62874 -0.32926 -2.44892 1.87626 0.38911 2.88319 -1.56825 1.97312 -1.81599 0.01575 -1.99630 0.49778 2.32952 1.21625 -0.67899 -2.74751 2.10508 0.27950 -1.88846 0.14202 -1.68357 2.43166 -0.23976 2.12228 -2.03760 1.66092 -2.26022 -0.13691 -0.09935 -2.02384 2.16711 1.82377 -0.10072 -2.19295 2.38604 -1.96011 0.13352 2.07056 -1.57306 0.36398 -2.49712 2.18020 -0.19412 -0.32295 -1.92882 1.98005 1.64193 0.03606 -2.33826 2.15670 -2.20710 -0.06485 1.85454 -2.02664 -0.10725 0.02424 -2.36510 1.99536 -1.91322 1.98062 0.05789 -1.91776 -0.03398 0.02663 1.91041 1.75996 -2.63945 -1.99610 -0.04916 1.96067 2.32341 -2.01284 -0.00301 0.11251 2.05944 -2.21391 1.61654 -2.76583 -0.26765 1.63316 -2.09924 -0.19843 -2.10343 -0.24937 -0.30908 1.54497 0.71424 -1.17452 -1.78485 0.12533 2.40323 0.06504 1.97522 -2.03007 0.01004 1.92736 -1.94388 -0.02656 2.00687 0.24192 -1.86287 0.29242 -1.47253 2.70586 -1.48662 3.03161 0.92682 2.38284 0.48045 0.20129 -1.69324 2.02416 0.12963 -1.93250 -0.02050 1.88961 -0.28173 1.63027 -2.74281 1.14292 -0.73710 -1.16810 0.74470 2.90273 -0.43437 -2.43362 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 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0.00019 0.00005 -0.00017 -0.00012 0.00014 0.00022 -0.00019 -0.00007 -0.00001 -0.00005 0.00003 -0.00013 -0.00022 0.00004 -0.00019 0.00006 0.00005 -0.00025 -0.00024 -0.00000 -0.00001 -0.00006 0.00001 0.00006 -0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00001 0.00029 -0.00007 -0.00005 0.00000 0.00005 0.00001 -0.00010 0.00004 0.00001 -0.00004 -0.00018 0.00002 0.00007 0.00005 0.00003 0.00001 0.00013 0.00015 -0.00004 -0.00006 -0.00005 -0.00021 0.00007 -0.00006 -0.00020 -0.00043 0.00021 0.00003 -0.00003 0.00007 -0.00003 0.00011 0.00023 0.00010 0.00021 -0.00010 -0.00005 0.00001 -0.00003 -0.00004 0.00008 0.00035 -0.00015 0.00001 -0.00031 0.00013 0.00010 -0.00002 -0.00008 0.00008 0.00015 -0.00005 -0.00000 -0.00004 -0.00015 0.00005 -0.00016 0.00004 -0.00015 0.00006 -0.00030 -0.00012 -0.00000 -0.00026 -0.00009 0.00004 -0.00029 -0.00011 0.00001 -0.00018 -0.00024 -0.00023 -0.00007 -0.00004 -0.00004 0.00004 0.00006 0.00007 0.00000 0.00012 0.00011 -0.00003 0.00009 0.00007 -0.00015 0.00001 -0.00004 -0.00016 0.00000 -0.00005 0.00002 0.00000 -0.00007 -0.00008 0.00003 0.00002 0.00007 0.00000 0.00006 0.00010 0.00004 0.00010 -0.00001 -0.00008 -0.00002 -0.00008 -0.00002 -0.00005 0.00002 -0.00006 0.00000 0.00002 -0.00012 0.00001 -0.00016 -0.00030 -0.00017 0.00073 0.00071 0.00066 0.00065 0.00056 0.00055 0.00016 0.00001 -0.00035 0.00010 -0.00005 -0.00041 -0.00012 -0.00027 -0.00063 -0.00011 -0.00007 -0.00019 -0.00015 0.00012 0.00016 0.00001 0.00005 -0.00009 -0.00005 0.00034 0.00039 0.00001 0.00008 0.00003 -0.00005 0.00002 -0.00003 -0.00068 -0.00064 -0.00038 -0.00034 0.00027 0.00023 0.00017 0.00018 0.00014 0.00008 0.00047 0.00043 0.00037 0.00049 0.00060 0.00015 0.00015 0.00012 0.00013 -0.00003 -0.00002 0.00003 -0.00010 -0.00009 -0.00004 -0.00031 -0.00028 0.00029 0.00026 0.00020 -0.00012 -0.00014 -0.00008 0.00013 -0.00002 0.00001 0.00004 -0.00055 -0.00004 0.00066 0.00002 0.00004 0.00018 -0.00013 0.00001 0.00004 0.00007 -0.00044 -0.00040 -0.00010 0.00001 0.00001 0.00057 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0.00036 0.00041 0.00022 0.00029 0.00126 0.00118 0.00072 0.00065 0.00052 0.00045 -0.00029 -0.00004 -0.00001 -0.00072 -0.00048 -0.00044 -0.00090 -0.00129 0.00102 0.00131 0.00107 -0.00124 -0.00118 3.42850 3.52768 1.86489 1.82302 1.85072 3.46971 1.86681 3.28171 1.85349 1.85092 3.24388 3.39192 1.82360 1.87539 3.32852 3.44381 3.44243 3.22208 1.85188 1.85593 3.34345 3.27418 3.40918 1.85549 1.84781 3.26985 3.43957 1.85983 1.82380 3.39429 1.85706 1.86313 3.37262 3.35436 1.84863 1.84788 3.44591 3.49903 3.49920 1.86145 1.82338 1.85558 1.85061 1.86116 1.82373 1.82398 1.87248 1.87468 1.82408 1.56911 1.89142 2.15063 1.73126 2.20853 1.85808 1.83987 1.89586 1.79412 1.85691 2.03744 2.08874 1.94895 1.95703 1.56618 1.88598 1.81548 1.87167 1.87681 1.89558 2.02803 1.74302 2.18241 1.67927 1.80324 1.82988 1.75704 2.88974 1.70128 1.91538 1.83482 1.90530 1.63428 1.83748 1.96547 1.66390 1.81078 1.85943 1.61712 2.90183 1.55722 1.90488 2.08407 1.82984 2.20212 1.85562 1.86085 1.82001 1.81592 1.74103 1.92895 1.83656 2.95927 1.88330 2.05441 1.66780 2.03317 1.93769 1.85123 1.90545 1.88550 2.05754 1.65496 2.05522 1.85215 2.98264 3.05092 3.09985 3.10807 3.10133 3.04652 2.94479 3.14567 2.99167 3.87077 3.07793 3.06883 3.03675 3.05708 3.04901 3.13506 3.01111 3.07628 2.94881 3.04927 3.16360 3.14856 3.02298 3.18203 3.03146 3.20414 2.94705 3.14395 3.52688 3.09582 3.03545 2.96938 3.28934 3.23046 3.01331 3.21166 3.26390 3.18915 -0.09630 -2.05428 1.62862 -0.32936 -2.44870 1.87651 0.38947 2.88380 -1.56796 1.97340 -1.81546 0.01597 -1.99640 0.49792 2.32935 1.21506 -0.68040 -2.74865 2.10446 0.27862 -1.88954 0.14201 -1.68383 2.43119 -0.23939 2.12240 -2.03750 1.66094 -2.26045 -0.13716 -0.09936 -2.02374 2.16676 1.82359 -0.10079 -2.19348 2.38626 -1.95984 0.13356 2.07064 -1.57302 0.36406 -2.49676 2.18008 -0.19363 -0.32248 -1.92883 1.98065 1.64243 0.03609 -2.33762 2.15665 -2.20764 -0.06475 1.85415 -2.02651 -0.10762 0.02402 -2.36516 1.99527 -1.91359 1.98042 0.05766 -1.91751 -0.03328 0.02675 1.91098 1.76028 -2.63868 -1.99604 -0.04960 1.96045 2.32372 -2.01302 -0.00297 0.11239 2.05883 -2.21431 1.61585 -2.76663 -0.26778 1.63292 -2.09953 -0.19883 -2.10339 -0.24941 -0.30878 1.54520 0.71549 -1.17315 -1.78508 0.12538 2.40327 0.06490 1.97537 -2.02994 0.01016 1.92734 -1.94452 -0.02734 2.00716 0.24202 -1.86270 0.29290 -1.47224 2.70623 -1.48622 3.03183 0.92711 2.38409 0.48164 0.20201 -1.69258 2.02468 0.13008 -1.93279 -0.02055 1.88960 -0.28245 1.62979 -2.74325 1.14202 -0.73839 -1.16707 0.74602 2.90380 -0.43561 -2.43481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001616 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.027986e-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 3 4 4 4 5 6 6 6 6 8 9 10 12 12 12 13 14 14 14 15 17 17 18 20 20 20 21 23 23 23 24 25 26 26 29 29 32 32 35 35 38 38 11 16 40 42 10 35 12 29 5 8 39 35 7 9 27 31 26 10 11 13 22 40 17 15 16 37 20 18 19 32 21 22 33 38 24 25 30 38 26 27 28 30 31 33 34 36 37 39 41 1.8143 1.8667 0.9869 0.9647 0.9793 1.8364 0.9879 1.7363 0.9808 0.9794 1.7165 1.795 0.965 0.9924 1.7613 1.8226 1.8219 1.7051 0.98 0.9821 1.769 1.7324 1.8041 0.9819 0.9778 1.7303 1.82 0.9842 0.9651 1.7959 0.9827 0.9859 1.7843 1.7751 0.9782 0.9779 1.8233 1.8517 1.8513 0.985 0.9649 0.9819 0.9793 0.9849 0.9651 0.9652 0.9909 0.992 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 16 16 40 5 5 8 7 7 7 9 9 27 2 2 9 3 3 3 13 13 22 15 15 16 1 13 13 18 15 15 21 21 22 24 24 25 23 8 8 8 25 25 27 3 3 30 18 18 33 20 2 2 2 5 5 36 21 21 21 24 24 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 16 17 17 17 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 16 40 42 40 42 42 8 39 39 9 27 31 27 31 31 9 11 11 13 22 40 22 40 40 16 37 37 14 18 19 19 21 22 22 33 33 25 30 30 26 25 27 28 27 28 28 30 31 31 33 34 34 32 5 36 37 36 37 37 24 39 41 39 41 41 89.9049 108.357 123.2127 99.2019 126.553 106.4601 105.4173 108.6496 102.8059 106.3946 116.727 119.6844 111.6694 112.1259 89.7356 108.061 104.0191 107.232 107.5366 108.6083 116.2123 99.895 125.0168 96.1999 103.3145 104.8565 100.6564 165.5703 97.4613 109.7113 105.1184 109.187 93.647 105.279 112.6055 95.3312 103.757 106.5088 92.6776 166.2674 89.1983 109.1322 119.4137 104.8353 126.2043 106.3164 106.6496 104.2721 104.0419 99.7778 110.5151 105.2265 169.55 107.8911 117.7222 95.5519 116.4991 111.0192 106.0675 109.1876 108.0177 117.9029 94.8158 117.7361 106.1264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 12 4 4 6 1 12 14 17 15 20 12 23 6 23 6 14 4 1 10 12 4 4 6 1 12 14 17 15 20 12 23 6 23 6 14 4 2 3 5 8 9 11 13 15 18 20 21 22 24 27 30 31 37 39 40 2 3 5 8 9 11 13 15 18 20 21 22 24 27 30 31 37 39 35 29 35 26 10 10 17 20 32 33 38 20 38 26 29 29 35 38 12 35 29 35 26 10 10 17 20 32 33 38 20 38 26 29 29 35 38 3 2 3 1 3 23 33 4 1 21 2 33 1 5 2 1 3 1 4 3 2 3 1 3 23 33 4 1 21 2 33 1 5 2 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.8911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8122 177.6033 178.0866 177.695 174.5643 168.7053 180.232 171.4193 221.7925 176.3312 175.8238 174.0102 175.1587 174.6795 179.6234 172.5219 176.2528 168.9623 174.7043 181.2583 180.4079 173.216 182.3192 173.682 183.5796 168.8485 180.1191 202.0861 177.3811 173.9269 170.1324 188.4529 185.0848 172.6401 183.9964 187.0261 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 40 40 42 42 11 11 11 16 16 16 42 42 42 11 40 42 5 5 5 39 39 39 8 8 8 39 39 39 5 5 5 8 8 8 7 7 27 27 31 31 7 7 7 9 9 9 31 31 31 7 7 9 9 27 27 9 9 9 11 11 11 3 3 22 22 40 40 3 3 3 13 13 13 40 40 40 13 13 22 22 40 40 16 16 37 37 15 37 15 15 15 16 16 16 13 13 19 19 15 15 15 22 22 22 33 33 33 21 22 24 24 25 25 25 25 25 30 30 30 24 30 23 23 23 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 32 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 16 16 35 35 35 35 35 35 32 32 32 32 38 38 38 38 38 38 38 38 38 33 33 29 29 29 29 38 38 38 38 38 38 25 25 26 26 26 33 2 9 2 9 2 9 3 13 22 3 13 22 3 13 22 14 14 14 25 27 28 25 27 28 2 36 37 2 36 37 21 24 41 21 24 41 2 11 2 11 2 11 8 25 28 8 25 28 8 25 28 3 30 3 30 3 30 5 36 37 5 36 37 18 19 18 19 18 19 15 21 33 15 21 33 15 21 33 30 31 30 31 30 31 21 22 21 22 1 1 2 5 36 2 5 36 33 34 33 34 24 39 41 24 39 41 24 39 41 32 32 3 31 3 31 21 39 41 21 39 41 26 26 8 27 28 20 -5.5185 -117.7038 93.3201 -18.8651 -140.313 107.5018 22.2946 165.1948 -89.8542 113.0513 -104.0486 0.9025 -114.3796 28.5206 133.4716 69.6859 -38.903 -157.4206 120.6124 16.0139 -108.2007 8.137 -96.4614 139.3239 -13.7375 121.5975 -116.7459 95.1639 -129.5012 -7.8446 -5.6925 -115.9578 124.1661 104.4944 -5.7708 -125.647 136.71 -112.3061 7.6502 118.6341 -90.1295 20.8544 -143.0742 124.9163 -11.122 -18.5039 -110.5133 113.4483 94.0755 2.066 -133.9724 123.5697 -126.4577 -3.7155 106.2571 -116.1177 -6.145 1.3889 -135.5102 114.3255 -109.6195 113.4814 3.317 -109.8795 -1.9472 1.5261 109.4584 100.8382 -151.2294 -114.368 -2.8169 112.3381 133.1215 -115.3274 -0.1724 6.4462 117.9973 -126.8477 92.6209 -158.4705 -15.3353 93.5734 -120.2778 -11.3692 -120.5177 -14.2881 -17.7092 88.5204 40.9231 -67.295 -102.2642 7.1811 137.695 3.7267 113.172 -116.3142 0.5751 110.4296 -111.376 -1.5216 114.9854 13.8611 -106.7345 16.7545 -84.3698 155.0346 -85.1773 173.6984 53.1028 136.5264 27.5279 11.5332 -97.0153 115.9759 7.4274 -110.724 -1.1748 108.2667 -16.142 93.4073 -157.1512 65.4845 -42.233 -66.9271 42.6684 166.3143 -24.8878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0444590431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3484645 0.2470630 0.2279423 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= 482 482 482 482 482 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= 1.80D-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= 484 483 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 2.48241671e+00 -2.60086676e-01 1.68256663e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002499058 0.002013856 0.000824535 0.001309305 0.000033482 0.002633923 0.000092820 -0.000746504 -0.000427779 0.000472877 0.001090467 0.002078531 0.002233687 -0.000506059 -0.001654166 -0.001122309 -0.001230196 0.000773130 -0.000854291 0.001816069 -0.002099709 -0.002060881 0.001174367 -0.001200829 -0.000197778 0.000439025 -0.000335184 0.000555753 0.001714782 -0.001600359 0.000522338 -0.003064543 -0.000641836 0.001042269 -0.000269596 -0.000069880 -0.000071248 -0.000238803 -0.000067590 0.002680068 -0.000116029 0.001036237 -0.002841370 -0.001897165 0.001741914 -0.000733381 0.000111828 -0.003452318 0.001956454 -0.002134578 -0.000761488 -0.000042722 0.000240508 0.002573176 -0.003122207 0.000401686 -0.002537447 0.000710815 -0.001455681 0.000296561 -0.000497964 0.001083849 0.001399112 -0.000161922 -0.000100394 -0.002008736 -0.002888371 -0.001246700 -0.000973442 0.002154932 -0.001323340 0.001810629 0.001494908 0.003318650 -0.000411229 -0.000858785 -0.002048120 0.002594047 0.000014910 -0.000409653 -0.001942311 -0.000773704 0.002918656 0.000319650 -0.001914435 -0.001099991 -0.001191336 -0.001042078 0.000298043 0.001744856 0.001548534 0.002724271 -0.000552091 -0.001310327 -0.003007810 0.000286493 0.004553419 0.000655472 0.000514759 -0.002256719 0.003120770 0.000058492 -0.001650210 0.001305788 -0.000220824 0.002634604 0.001347820 0.000643099 0.000434035 -0.000609327 -0.000002074 -0.000871688 -0.000890760 -0.001245066 -0.000156128 -0.000150202 0.000668658 -0.002076765 -0.001069980 0.000908590 -0.000334176 -0.000838822 0.002812071 0.000928675 -0.001355139 -0.002322770 0.004553419 0.001582261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74497903210 -1070.74497931925 -0.000000287158 -1070.74497931461 0.000000004648 -1070.74497932562 -0.000000011011 -1070.74497932571 -0.000000000097 -1070.74497933 5 1.067094745554e+03 -5.062531881254e+03 1.659327042455e+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) PT56762.100S Tue Nov 5 09:20:17 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 -0.763564 0.382031 0.445966 -0.782905 0.408199 -0.802610 0.337746 0.390753 0.450317 -0.755392 0.385975 -0.897022 0.437132 -0.783639 0.406601 0.376537 -0.722302 0.404739 0.313692 -0.838465 0.435091 0.411157 -0.733960 0.378175 0.363570 -0.768108 0.428943 0.342365 -0.792978 0.389363 0.402534 -0.647515 0.353396 0.302814 -0.784311 0.335546 0.449033 -0.809909 0.452068 0.415102 0.333196 0.350638 -0.00000 -19.12914 -19.12832 -19.12790 -19.12757 -19.12748 -19.12292 -19.12287 -19.11625 -19.11571 -19.11458 -19.11450 -19.11285 -19.11270 -19.11161 -1.02863 -1.02351 -1.02116 -1.02004 -1.01547 -1.01206 -1.00873 -1.00749 -1.00305 -1.00028 -0.99746 -0.99226 -0.98969 -0.98642 -0.54264 -0.54232 -0.54125 -0.53749 -0.53714 -0.53559 -0.52983 -0.52818 -0.52759 -0.52473 -0.52297 -0.52238 -0.51863 -0.51753 -0.44110 -0.43975 -0.43415 -0.41742 -0.41413 -0.40951 -0.40191 -0.39720 -0.39607 -0.39568 -0.38362 -0.37966 -0.37557 -0.36198 -0.33039 -0.32879 -0.32735 -0.32597 -0.32557 -0.32466 -0.32230 -0.32030 -0.31831 -0.31712 -0.31631 -0.31497 -0.31364 -0.31230 -0.00065 0.02604 0.03559 0.03964 0.05695 0.06567 0.06965 0.08108 0.08485 0.09575 0.10011 0.10666 0.10821 0.11390 0.11528 0.12028 0.12246 0.13683 0.13874 0.14368 0.14691 0.14831 0.15639 0.16759 0.16935 0.17663 0.17912 0.18126 0.18573 0.18728 0.19004 0.19109 0.19456 0.20063 0.20949 0.21209 0.21740 0.22211 0.22494 0.22754 0.23411 0.23867 0.24109 0.24453 0.24592 0.25332 0.25409 0.25849 0.26139 0.26628 0.26815 0.27358 0.27627 0.27785 0.28350 0.28636 0.28712 0.29061 0.29475 0.29726 0.29930 0.29944 0.30743 0.30979 0.31253 0.31891 0.32919 0.33174 0.34327 0.35056 0.36927 0.37573 0.40525 0.42344 0.43828 0.44927 0.45197 0.45817 0.47448 0.47796 0.48248 0.48903 0.49323 0.51593 0.52424 0.53299 0.53421 0.53951 0.55523 0.56364 0.56669 0.57208 0.57888 0.59558 0.59791 0.60368 0.60719 0.61167 0.62337 0.62971 0.63282 0.64589 0.65494 0.65928 0.66799 0.67220 0.67798 0.68542 0.68887 0.70341 0.71140 0.73810 0.93073 0.94510 0.94943 0.95877 0.96838 0.97323 0.97723 0.98565 0.99455 0.99801 1.00014 1.02345 1.02909 1.03340 1.03509 1.04547 1.05235 1.05361 1.05881 1.06587 1.06791 1.07520 1.07716 1.08377 1.08700 1.08830 1.09183 1.09362 1.10186 1.10557 1.11415 1.11728 1.12641 1.12885 1.13218 1.14091 1.14746 1.15455 1.16909 1.17433 1.18098 1.19037 1.22460 1.23404 1.25197 1.26682 1.27492 1.28258 1.28724 1.29302 1.29684 1.30753 1.31013 1.32047 1.32298 1.32508 1.33085 1.33964 1.34595 1.35944 1.36673 1.37529 1.37733 1.38315 1.39566 1.40248 1.40812 1.42197 1.43498 1.44134 1.44365 1.45206 1.45398 1.46599 1.48029 1.49494 1.49853 1.51015 1.52276 1.53404 1.54344 1.56161 1.58047 1.59066 1.59153 1.60706 1.60973 1.61542 1.62360 1.64042 1.64602 1.65356 1.66114 1.66496 1.67366 1.68464 1.70441 1.70884 1.72182 1.73049 1.73540 1.75165 1.75786 1.77143 1.78407 1.79127 1.81207 1.81641 1.81882 1.82915 1.84047 1.88629 2.02895 2.03753 2.03901 2.04073 2.04876 2.05013 2.05511 2.20672 2.21040 2.25464 2.25907 2.27827 2.30483 2.30815 2.30939 2.32896 2.33819 2.33963 2.34513 2.36020 2.37483 2.38582 2.40168 2.42492 2.44689 2.46807 2.49395 2.51334 2.55066 2.55546 2.58256 2.58654 2.58882 2.60163 2.60470 2.68354 2.68689 2.69519 2.70944 2.71713 2.72317 2.73221 2.73854 2.74703 2.74970 2.76817 2.78290 2.80864 2.81447 2.82610 2.83380 2.83990 2.85198 2.85526 2.86743 2.90000 3.06734 3.07742 3.08096 3.08336 3.08918 3.09282 3.10165 3.10323 3.10987 3.11098 3.11769 3.11943 3.12478 3.12650 3.13161 3.14032 3.14536 3.14615 3.14894 3.15521 3.15814 3.16980 3.17280 3.18411 3.18698 3.18825 3.20113 3.21272 3.29863 3.30008 3.30225 3.31066 3.31746 3.32104 3.32465 3.32851 3.33492 3.35485 3.36056 3.36265 3.37608 3.38560 3.67966 3.68779 3.69149 3.69766 3.71125 3.71759 3.72560 3.73718 3.73744 3.74028 3.75300 3.76738 3.77317 3.79430 3.89715 3.91062 3.91313 3.91966 3.92264 3.92553 3.93285 3.93620 3.94202 3.95655 3.96002 3.96281 3.96628 3.98365 4.99739 5.00920 5.01803 5.02167 5.02500 5.02684 5.03487 5.03970 5.04572 5.05597 5.07037 5.07799 5.10077 5.19032 5.35893 5.38093 5.41101 5.41558 5.43187 5.43727 5.44966 5.45328 5.46884 5.47508 5.50106 5.52678 5.53049 5.53940 5.65059 5.66173 5.66630 5.67331 5.67576 5.67958 5.68312 5.70473 5.71855 5.74469 5.76029 5.76699 5.77030 5.77481 49.88649 49.89978 49.91105 49.91221 49.91891 49.92559 49.92775 49.93100 49.93449 49.94233 49.95090 49.95402 49.96193 49.98076 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 -0.758223 0.383604 0.445359 -0.793549 0.408499 -0.785847 0.342302 0.395342 0.436905 -0.766220 0.388089 -0.896603 0.451976 -0.757436 0.389860 0.372628 -0.736297 0.426303 0.311794 -0.868897 0.455585 0.433144 -0.749950 0.382660 0.368512 -0.764432 0.418831 0.349535 -0.793408 0.390709 0.392813 -0.730235 0.410741 0.310025 -0.766789 0.339060 0.415238 -0.789287 0.435519 0.403329 0.341596 0.357215 -0.00000 1.86272052e+00 -4.78813843e-01 2.23143555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7346 -1.2170 0.5672 4.9213 -87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055 5.0372 -5.2448 0.2076 12.2939 4.7824 12.6055 163.3730 47.9056 -0.8795 -35.6950 -99.2066 53.7016 28.3271 -4.4188 -19.6516 -47.8386 -3324.6261 -2092.0038 -1453.6505 178.6611 131.7847 28.4745 161.3656 101.7926 127.7359 -644.5387 -751.2284 -501.6694 -109.7419 -113.6886 115.0185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7449793 6.989E-9 1.17E-5 -7.2209952,0.5402931,6.6807021,9.0580246,-5.1053732,-6.4806043 C01 [X(H28O14)] -0.106795 1.9322628 0.0611465 0.000003080 0.000011887 -0.000018057 0.000001014 -0.000001005 0.000023941 0.000020528 -0.000005285 0.000002366 -0.000010565 0.000005310 0.000015403 0.000012710 -0.000016579 -0.000005241 -0.000013533 -0.000003242 0.000009054 0.000004772 0.000001062 -0.000002717 -0.000005236 0.000003857 -0.000001849 0.000013859 0.000012675 0.000011362 -0.000006557 -0.000007560 -0.000009886 0.000018394 0.000005292 0.000009973 -0.000014212 -0.000010084 -0.000023308 0.000009748 0.000015268 0.000004449 0.000026813 0.000003707 -0.000003554 -0.000001530 0.000007534 0.000002209 -0.000018610 -0.000021118 0.000006926 0.000000050 0.000000738 0.000015876 -0.000009326 -0.000001486 -0.000024625 0.000001106 -0.000002815 -0.000018894 0.000004286 0.000004735 0.000023514 0.000011268 0.000000605 -0.000005153 -0.000005893 -0.000008430 -0.000012599 0.000001695 -0.000004465 0.000014284 -0.000001807 0.000001563 0.000002661 -0.000023419 -0.000004388 -0.000016386 0.000028932 -0.000002426 0.000007425 0.000005757 -0.000006074 -0.000005447 -0.000010867 0.000000964 0.000008265 -0.000023848 0.000021328 -0.000008907 0.000005422 -0.000004790 -0.000007065 0.000017497 0.000010630 -0.000003819 0.000027699 -0.000015996 -0.000009997 -0.000030497 0.000002464 -0.000010542 -0.000013058 0.000006663 0.000000224 -0.000020505 0.000018453 0.000003183 0.000005325 -0.000004350 0.000008465 -0.000005984 -0.000006475 0.000005111 -0.000023181 -0.000006264 0.000003878 0.000010290 0.000000917 -0.000006345 0.000000678 0.000005635 0.000008187 0.000001485 -0.000005618 0.000003759 0.000006219 -0.000002837 0.000003876 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8202,-1.0551,-2.3434;2.4371,1.7255,-1.1231;-1.2815,-.7622,-1.4011;.8576,2.3026,2.2386;1.6136,2.0242,1.6791;-.4099,2.7088,-1.972;-.5194,3.3051,-2.7228;.2669,2.8099,1.6444;.5169,2.3582,-2.0256;2.0909,1.7026,-2.0389;2.0055,.7466,-2.2366;-.6599,-1.5294,-1.3677;-1.1964,-2.3485,-1.4438;2.8471,-1.2264,.2819;2.0027,-1.4917,.7069;2.6315,-1.2345,-.6718;-1.9809,-3.966,-1.2922;-1.7248,-4.1453,-.3589;-2.9403,-3.8621,-1.2744;.2963,-1.9083,1.1834;-.0553,-1.205,1.7728;-.0694,-1.7057,.2904;-2.6953,1.4664,1.2378;-2.0949,.935,1.7982;-2.1956,2.2918,1.0791;-.9757,3.5839,.5599;-.7644,3.3689,-.3779;-1.1071,4.5391,.5961;-2.2502,.6786,-1.4121;-2.4523,.889,-.4745;-1.6293,1.3848,-1.6856;-1.044,-4.317,1.294;-.5706,-3.4567,1.3701;-1.7465,-4.2791,1.9547;2.9509,1.4648,.6205;3.842,1.7379,.8717;2.9721,.4756,.5673;-.6988,.1477,2.7253;-.0831,.9182,2.6189;.8938,-1.2875,-2.0949;-.8064,.0198,3.676;2.025,-1.5611,-3.1387; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF312 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8202,-1.0551,-2.3434;2.4371,1.7255,-1.1231;-1.2815,-.7622,-1.4011;.8576,2.3026,2.2386;1.6136,2.0242,1.6791;-.4099,2.7088,-1.972;-.5194,3.3051,-2.7228;.2669,2.8099,1.6444;.5169,2.3582,-2.0256;2.0909,1.7026,-2.0389;2.0055,.7466,-2.2366;-.6599,-1.5294,-1.3677;-1.1964,-2.3485,-1.4438;2.8471,-1.2264,.2819;2.0027,-1.4917,.7069;2.6315,-1.2345,-.6718;-1.9809,-3.966,-1.2922;-1.7248,-4.1453,-.3589;-2.9403,-3.8621,-1.2744;.2963,-1.9083,1.1834;-.0553,-1.205,1.7728;-.0694,-1.7057,.2904;-2.6953,1.4664,1.2378;-2.0949,.935,1.7982;-2.1956,2.2918,1.0791;-.9757,3.5839,.5599;-.7644,3.3689,-.3779;-1.1071,4.5391,.5961;-2.2502,.6786,-1.4121;-2.4523,.889,-.4745;-1.6293,1.3848,-1.6856;-1.044,-4.317,1.294;-.5706,-3.4567,1.3701;-1.7465,-4.2791,1.9547;2.9509,1.4648,.6205;3.842,1.7379,.8717;2.9721,.4756,.5673;-.6988,.1477,2.7253;-.0831,.9182,2.6189;.8938,-1.2875,-2.0949;-.8064,.0198,3.676;2.025,-1.5611,-3.1387; Optimization 14H2O CONF312 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF312/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 3 4 4 4 5 6 6 6 6 8 9 10 12 12 12 13 14 14 14 15 17 17 18 20 20 20 21 23 23 23 24 25 26 26 29 29 32 32 35 35 38 38 11 16 40 42 10 35 12 29 5 8 39 35 7 9 27 31 26 10 11 13 22 40 17 15 16 37 20 18 19 32 21 22 33 38 24 25 30 38 26 27 28 30 31 33 34 36 37 39 41 1.8143 1.8667 0.9869 0.9647 0.9793 1.8364 0.9879 1.7363 0.9808 0.9794 1.7165 1.795 0.965 0.9924 1.7613 1.8226 1.8219 1.7051 0.98 0.9821 1.769 1.7324 1.8041 0.9819 0.9778 1.7303 1.82 0.9842 0.9651 1.7959 0.9827 0.9859 1.7843 1.7751 0.9782 0.9779 1.8233 1.8517 1.8513 0.985 0.9649 0.9819 0.9793 0.9849 0.9651 0.9652 0.9909 0.992 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 16 16 40 5 5 8 7 7 7 9 9 27 2 2 9 3 3 3 13 13 22 15 15 16 1 13 13 18 15 15 21 21 22 24 24 25 23 8 8 8 25 25 27 3 3 30 18 18 33 20 2 2 2 5 5 36 21 21 21 24 24 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 16 17 17 17 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 16 40 42 40 42 42 8 39 39 9 27 31 27 31 31 9 11 11 13 22 40 22 40 40 16 37 37 14 18 19 19 21 22 22 33 33 25 30 30 26 25 27 28 27 28 28 30 31 31 33 34 34 32 5 36 37 36 37 37 24 39 41 39 41 41 89.9049 108.357 123.2127 99.2019 126.553 106.4601 105.4173 108.6496 102.8059 106.3946 116.727 119.6844 111.6694 112.1259 89.7356 108.061 104.0191 107.232 107.5366 108.6083 116.2123 99.895 125.0168 96.1999 103.3145 104.8565 100.6564 165.5703 97.4613 109.7113 105.1184 109.187 93.647 105.279 112.6055 95.3312 103.757 106.5088 92.6776 166.2674 89.1983 109.1322 119.4137 104.8353 126.2043 106.3164 106.6496 104.2721 104.0419 99.7778 110.5151 105.2265 169.55 107.8911 117.7222 95.5519 116.4991 111.0192 106.0675 109.1876 108.0177 117.9029 94.8158 117.7361 106.1264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 12 4 4 6 1 12 14 17 15 20 12 23 6 23 6 14 4 1 10 12 4 4 6 1 12 14 17 15 20 12 23 6 23 6 14 4 1 2 3 5 8 9 11 13 15 18 20 21 22 24 27 30 31 37 39 40 2 3 5 8 9 11 13 15 18 20 21 22 24 27 30 31 37 39 40 35 29 35 26 10 10 17 20 32 33 38 20 38 26 29 29 35 38 12 35 29 35 26 10 10 17 20 32 33 38 20 38 26 29 29 35 38 12 3 2 3 1 3 23 33 4 1 21 2 33 1 5 2 1 3 1 4 3 2 3 1 3 23 33 4 1 21 2 33 1 5 2 1 3 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.8911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8122 177.6033 178.0866 177.695 174.5643 168.7053 180.232 171.4193 221.7925 176.3312 175.8238 174.0102 175.1587 174.6795 179.6234 172.5219 176.2528 168.9623 174.7043 181.2583 180.4079 173.216 182.3192 173.682 183.5796 168.8485 180.1191 202.0861 177.3811 173.9269 170.1324 188.4529 185.0848 172.6401 183.9964 187.0261 182.7206 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 40 40 42 42 11 11 11 16 16 16 42 42 42 11 40 42 5 5 5 39 39 39 8 8 8 39 39 39 5 5 5 8 8 8 7 7 27 27 31 31 7 7 7 9 9 9 31 31 31 7 7 9 9 27 27 9 9 9 11 11 11 3 3 22 22 40 40 3 3 3 13 13 13 40 40 40 13 13 22 22 40 40 16 16 37 37 15 37 15 15 15 16 16 16 13 13 19 19 15 15 15 22 22 22 33 33 33 21 22 24 24 25 25 25 25 25 30 30 30 24 30 23 23 23 18 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 32 32 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 20 20 20 20 16 16 35 35 35 35 35 35 32 32 32 32 38 38 38 38 38 38 38 38 38 33 33 29 29 29 29 38 38 38 38 38 38 25 25 26 26 26 33 33 2 9 2 9 2 9 3 13 22 3 13 22 3 13 22 14 14 14 25 27 28 25 27 28 2 36 37 2 36 37 21 24 41 21 24 41 2 11 2 11 2 11 8 25 28 8 25 28 8 25 28 3 30 3 30 3 30 5 36 37 5 36 37 18 19 18 19 18 19 15 21 33 15 21 33 15 21 33 30 31 30 31 30 31 21 22 21 22 1 1 2 5 36 2 5 36 33 34 33 34 24 39 41 24 39 41 24 39 41 32 32 3 31 3 31 21 39 41 21 39 41 26 26 8 27 28 20 20 -5.5185 -117.7038 93.3201 -18.8651 -140.313 107.5018 22.2946 165.1948 -89.8542 113.0513 -104.0486 0.9025 -114.3796 28.5206 133.4716 69.6859 -38.903 -157.4206 120.6124 16.0139 -108.2007 8.137 -96.4614 139.3239 -13.7375 121.5975 -116.7459 95.1639 -129.5012 -7.8446 -5.6925 -115.9578 124.1661 104.4944 -5.7708 -125.647 136.71 -112.3061 7.6502 118.6341 -90.1295 20.8544 -143.0742 124.9163 -11.122 -18.5039 -110.5133 113.4483 94.0755 2.066 -133.9724 123.5697 -126.4577 -3.7155 106.2571 -116.1177 -6.145 1.3889 -135.5102 114.3255 -109.6195 113.4814 3.317 -109.8795 -1.9472 1.5261 109.4584 100.8382 -151.2294 -114.368 -2.8169 112.3381 133.1215 -115.3274 -0.1724 6.4462 117.9973 -126.8477 92.6209 -158.4705 -15.3353 93.5734 -120.2778 -11.3692 -120.5177 -14.2881 -17.7092 88.5204 40.9231 -67.295 -102.2642 7.1811 137.695 3.7267 113.172 -116.3142 0.5751 110.4296 -111.376 -1.5216 114.9854 13.8611 -106.7345 16.7545 -84.3698 155.0346 -85.1773 173.6984 53.1028 136.5264 27.5279 11.5332 -97.0153 115.9759 7.4274 -110.724 -1.1748 108.2667 -16.142 93.4073 -157.1512 65.4845 -42.233 -66.9271 42.6684 166.3143 -24.8878 -139.4364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00022 0.00026 0.00058 0.00071 0.00100 0.00106 0.00118 0.00131 0.00139 0.00151 0.00162 0.00199 0.00206 0.00216 0.00254 0.00264 0.00301 0.00334 0.00342 0.00364 0.00380 0.00419 0.00443 0.00456 0.00484 0.00492 0.00512 0.00516 0.00554 0.00580 0.00616 0.00635 0.00694 0.00708 0.00758 0.00769 0.00805 0.00830 0.00866 0.00870 0.00910 0.00924 0.00952 0.00965 0.00984 0.01004 0.01025 0.01074 0.01094 0.01109 0.01136 0.01163 0.01187 0.01223 0.01240 0.01255 0.01272 0.01291 0.01331 0.01352 0.01397 0.01462 0.01501 0.01520 0.01547 0.01606 0.01644 0.01682 0.01725 0.01736 0.01834 0.01870 0.01892 0.01937 0.01971 0.02019 0.02100 0.03528 0.03755 0.04006 0.04050 0.04125 0.04280 0.04372 0.04455 0.04614 0.04759 0.04994 0.05086 0.05196 0.06431 0.30837 0.31307 0.31825 0.33009 0.34784 0.39861 0.41214 0.41509 0.42884 0.43084 0.43286 0.44003 0.44696 0.44793 0.45111 0.46017 0.46165 0.46300 0.46773 0.46842 0.47134 0.52651 0.52687 0.52701 0.52714 0.52729 0.52821 0.52852 Angle between quadratic step and forces= 70.08 degrees. 1 2 3 0.00104427 0.00000207 0.00000000 0.00000279 0.00000081 0.00000081 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.42858 3.52754 1.86491 1.82300 1.85067 3.47026 1.86686 3.28105 1.85347 1.85089 3.24370 3.39204 1.82358 1.87535 3.32845 3.44425 3.44283 3.22217 1.85187 1.85592 3.34288 3.27380 3.40935 1.85550 1.84780 3.26984 3.43925 1.85988 1.82379 3.39375 1.85705 1.86317 3.37192 3.35446 1.84859 1.84790 3.44555 3.49917 3.49844 1.86145 1.82337 1.85558 1.85058 1.86122 1.82372 1.82397 1.87245 1.87466 1.82406 1.56914 1.89119 2.15047 1.73140 2.20877 1.85808 1.83988 1.89629 1.79430 1.85694 2.03727 2.08889 1.94900 1.95697 1.56618 1.88602 1.81547 1.87155 1.87687 1.89557 2.02829 1.74350 2.18195 1.67900 1.80318 1.83009 1.75679 2.88975 1.70102 1.91482 1.83466 1.90567 1.63445 1.83747 1.96534 1.66384 1.81090 1.85893 1.61753 2.90191 1.55680 1.90472 2.08416 1.82972 2.20268 1.85557 1.86139 1.81989 1.81587 1.74145 1.92885 1.83655 2.95921 1.88306 2.05464 1.66770 2.03329 1.93765 1.85123 1.90568 1.88526 2.05779 1.65485 2.05488 1.85226 2.98261 3.05105 3.09976 3.10820 3.10136 3.04672 2.94446 3.14564 2.99183 3.87101 3.07756 3.06870 3.03705 3.05710 3.04873 3.13502 3.01108 3.07619 2.94895 3.04917 3.16355 3.14871 3.02319 3.18207 3.03132 3.20407 2.94696 3.14367 3.52707 3.09588 3.03560 2.96937 3.28912 3.23034 3.01314 3.21134 3.26422 3.18908 -0.09632 -2.05432 1.62874 -0.32926 -2.44892 1.87626 0.38911 2.88319 -1.56825 1.97312 -1.81599 0.01575 -1.99630 0.49778 2.32952 1.21625 -0.67899 -2.74751 2.10508 0.27950 -1.88846 0.14202 -1.68357 2.43166 -0.23976 2.12228 -2.03760 1.66092 -2.26022 -0.13691 -0.09935 -2.02384 2.16711 1.82377 -0.10072 -2.19295 2.38604 -1.96011 0.13352 2.07056 -1.57306 0.36398 -2.49712 2.18020 -0.19412 -0.32295 -1.92882 1.98005 1.64193 0.03606 -2.33826 2.15670 -2.20710 -0.06485 1.85454 -2.02664 -0.10725 0.02424 -2.36510 1.99536 -1.91322 1.98062 0.05789 -1.91776 -0.03398 0.02663 1.91041 1.75996 -2.63945 -1.99610 -0.04916 1.96067 2.32341 -2.01284 -0.00301 0.11251 2.05944 -2.21391 1.61654 -2.76583 -0.26765 1.63316 -2.09924 -0.19843 -2.10343 -0.24937 -0.30908 1.54497 0.71424 -1.17452 -1.78485 0.12533 2.40323 0.06504 1.97522 -2.03007 0.01004 1.92736 -1.94388 -0.02656 2.00687 0.24192 -1.86287 0.29242 -1.47253 2.70586 -1.48662 3.03161 0.92682 2.38284 0.48045 0.20129 -1.69324 2.02416 0.12963 -1.93250 -0.02050 1.88961 -0.28173 1.63027 -2.74281 1.14292 -0.73710 -1.16810 0.74470 2.90273 -0.43437 -2.43362 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 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0.00087 -0.00088 0.00423 0.00142 -0.00034 0.00478 0.00025 -0.00126 0.00054 -0.00097 0.00071 -0.00080 -0.00061 -0.00041 0.00016 -0.00110 -0.00090 -0.00033 0.00082 0.00156 0.00087 0.00161 0.00105 0.00179 -0.00043 -0.00068 -0.00069 -0.00033 -0.00057 -0.00058 -0.00041 -0.00066 -0.00067 -0.00075 -0.00141 -0.00041 -0.00107 -0.00064 -0.00130 -0.00000 -0.00000 0.00031 0.00030 0.00471 0.00574 -0.00110 0.00000 -0.00014 -0.00122 -0.00012 -0.00027 -0.00060 -0.00123 -0.00216 -0.00279 0.00085 0.00032 0.00115 0.00070 0.00017 0.00100 0.00097 0.00045 0.00128 0.00634 0.00634 0.00093 0.00208 0.00052 0.00168 0.00051 0.00037 0.00129 -0.00062 -0.00077 0.00016 -0.00739 -0.00836 0.00708 0.00849 0.00506 -0.00554 -0.00452 0.00038 -0.00016 0.00000 -0.00000 0.00006 -0.00090 -0.00010 0.00134 0.00007 0.00001 -0.00012 -0.00088 0.00001 0.00003 -0.00024 -0.00075 -0.00054 -0.00007 -0.00006 -0.00004 0.00100 0.00009 0.00014 -0.00002 0.00004 0.00003 0.00066 -0.00008 -0.00001 0.00069 -0.00000 -0.00003 0.00056 0.00006 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0.00037 0.00129 -0.00062 -0.00077 0.00016 -0.00739 -0.00835 0.00708 0.00849 0.00507 -0.00554 -0.00452 3.42896 3.52739 1.86491 1.82300 1.85074 3.46936 1.86675 3.28239 1.85354 1.85090 3.24358 3.39117 1.82359 1.87538 3.32822 3.44350 3.44230 3.22210 1.85181 1.85588 3.34388 3.27389 3.40949 1.85548 1.84784 3.26986 3.43990 1.85980 1.82379 3.39444 1.85705 1.86313 3.37248 3.35452 1.84859 1.84790 3.44676 3.49920 3.49914 1.86147 1.82338 1.85550 1.85064 1.86118 1.82375 1.82399 1.87249 1.87470 1.82407 1.56905 1.89136 2.15275 1.73060 2.20677 1.85808 1.83979 1.89540 1.79385 1.85692 2.03791 2.08809 1.94877 1.95755 1.56602 1.88542 1.81550 1.87204 1.87687 1.89555 2.02821 1.74326 2.18205 1.67920 1.80307 1.82896 1.75741 2.89058 1.70143 1.91617 1.83481 1.90546 1.63435 1.83759 1.96542 1.66350 1.81081 1.86019 1.61630 2.90201 1.55837 1.90568 2.08612 1.82936 2.19885 1.85559 1.86001 1.81917 1.81593 1.74109 1.92807 1.83641 2.95968 1.88404 2.05392 1.66728 2.03293 1.93831 1.85112 1.90451 1.88499 2.05696 1.65566 2.05665 1.85222 2.98305 3.05122 3.09984 3.10751 3.10120 3.04578 2.94482 3.14584 2.99116 3.87088 3.07854 3.06866 3.03689 3.05701 3.04877 3.13524 3.01149 3.07641 2.94918 3.04908 3.16362 3.14811 3.02280 3.18196 3.03176 3.20491 2.94625 3.14353 3.52664 3.09610 3.03544 2.96959 3.28917 3.23094 3.01385 3.21125 3.26412 3.18896 -0.09658 -2.05392 1.62764 -0.32969 -2.44800 1.87785 0.39005 2.88410 -1.56742 1.97381 -1.81532 0.01634 -1.99850 0.49555 2.32721 1.21146 -0.68390 -2.75051 2.10348 0.27776 -1.89283 0.14180 -1.68392 2.42867 -0.23892 2.12258 -2.03701 1.66087 -2.26082 -0.13723 -0.09948 -2.02300 2.16568 1.82310 -0.10042 -2.19493 2.38699 -1.95920 0.13375 2.07075 -1.57278 0.36422 -2.49654 2.17903 -0.19018 -0.32208 -1.92970 1.98428 1.64334 0.03572 -2.33348 2.15695 -2.20836 -0.06431 1.85357 -2.02593 -0.10805 0.02363 -2.36551 1.99552 -1.91432 1.97972 0.05757 -1.91694 -0.03242 0.02751 1.91202 1.76100 -2.63766 -1.99653 -0.04984 1.95998 2.32308 -2.01341 -0.00359 0.11209 2.05879 -2.21458 1.61578 -2.76724 -0.26807 1.63209 -2.09989 -0.19973 -2.10343 -0.24938 -0.30878 1.54528 0.71895 -1.16878 -1.78595 0.12533 2.40309 0.06382 1.97510 -2.03033 0.00944 1.92613 -1.94604 -0.02935 2.00772 0.24224 -1.86171 0.29312 -1.47236 2.70687 -1.48565 3.03205 0.92810 2.38917 0.48679 0.20222 -1.69115 2.02468 0.13131 -1.93198 -0.02014 1.89090 -0.28235 1.62949 -2.74265 1.13553 -0.74546 -1.16102 0.75319 2.90780 -0.43992 -2.43814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.006144 0.001046 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.040885e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1265.3924392804 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) -0.0420934902 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.098622 0.000000 3.254820 4.482619 0.000000 5.761486 3.758773 5.216900 0.000000 5.069967 2.935914 5.062872 0.980812 0.000000 4.390720 3.129380 3.624067 4.415917 4.230097 0.000000 4.962746 3.714143 4.344072 5.245569 5.056373 0.964999 0.000000 5.766539 3.680266 4.942944 0.979447 1.559514 3.680546 4.464929 0.000000 3.667408 2.214018 3.655279 4.278088 3.878003 0.992391 1.567374 3.706099 0.000000 2.787626 0.979335 4.225514 4.491942 3.762274 2.696481 3.138344 4.256696 1.705100 0.000000 1.814329 1.544150 3.711980 4.874992 4.137409 3.123263 3.627336 4.726701 2.204018 0.979965 0.000000 2.706945 4.499490 0.987898 5.476520 5.203769 4.288347 5.022749 5.362946 4.114672 4.296839 3.610981 0.000000 3.403178 5.468304 1.589078 6.277861 6.063682 5.145260 5.835827 6.187670 5.042436 5.250843 4.523260 0.982110 0.000000 2.824195 3.294903 4.482552 4.499003 3.747033 5.583461 6.395058 4.980576 4.858408 3.812811 3.308165 3.887451 4.537300 0.000000 3.086797 3.726676 3.970064 4.248957 3.668442 5.535483 6.413497 4.732366 4.949299 4.213180 3.697846 3.375641 3.948911 0.981889 0.000000 1.866696 3.000546 4.008241 4.912023 4.145076 5.146904 5.894290 5.226198 4.383102 3.284494 2.600979 3.377034 4.060718 0.977814 1.537024 0.000000 4.901722 7.207010 3.281036 7.734290 7.591501 6.890834 7.553258 7.719420 6.839019 7.019285 6.244365 2.772737 1.804148 5.770020 5.097842 5.396321 0.000000 5.104337 7.236836 3.567571 7.415632 7.304820 7.163080 7.908795 7.507016 7.077985 7.181895 6.432046 2.999124 2.164433 5.461963 4.698089 5.248601 0.984206 0.000000 5.628841 7.756313 3.518065 8.047904 8.006783 7.075756 7.702414 7.957469 7.155974 7.540743 6.828356 3.263508 2.315370 6.546968 5.829016 6.189647 0.965111 1.547766 0.000000 3.935480 4.807021 3.237608 4.377269 4.176744 5.636748 6.565284 4.740790 5.343110 5.161609 4.654649 2.750624 3.053513 2.790039 1.819971 3.057559 3.943121 3.386398 4.509245 0.000000 4.525823 4.815243 3.431216 3.654306 3.636141 5.428416 6.384921 4.029904 5.239444 5.252599 4.912338 3.214632 3.599506 3.263055 2.335296 3.632619 4.552514 3.997112 4.966764 0.982710 0.000000 3.306134 4.478142 2.284843 4.552074 4.321182 4.972196 5.864324 4.726238 4.714105 4.659300 4.087121 1.768977 2.165851 2.955626 2.124302 2.905586 3.356727 3.018889 3.916729 0.985945 1.564754 0.000000 6.290653 5.655331 3.732202 3.784775 4.367227 4.131521 4.878713 3.278045 4.665124 5.805207 5.889586 4.461631 4.898044 6.235710 5.577020 6.270266 6.035037 5.914558 5.896062 4.510128 3.793725 4.225563 0.000000 6.036642 5.449590 3.711838 3.283579 3.866961 4.494446 5.342198 3.019503 4.844419 5.730057 5.755728 4.260927 4.700983 5.603118 4.885676 5.757296 5.795103 5.531677 5.759133 3.765671 2.956399 3.653717 0.978233 0.000000 6.248245 5.160588 4.038994 3.265993 3.865406 3.559676 4.276729 2.579169 4.123187 5.333146 5.570457 4.790192 5.375393 6.200180 5.663754 6.229001 6.695386 6.612470 6.630464 4.884751 4.158065 4.595920 0.977864 1.538868 0.000000 6.145341 4.234687 4.777792 2.796522 3.223278 2.737868 3.325898 1.821869 3.227154 4.438053 4.975686 5.473597 6.265447 6.150622 5.886687 6.143700 7.838423 7.819522 7.916206 5.671899 5.025105 5.373411 2.810809 3.130928 1.851296 0.000000 5.487687 3.674974 4.287265 3.257905 3.419720 1.761342 2.358470 2.337918 2.319056 3.699720 4.243046 4.998374 5.831909 5.881835 5.697274 5.727983 7.491117 7.575352 7.604317 5.604621 5.103875 5.165432 3.155768 3.525610 2.308987 0.985036 0.000000 6.964452 4.840729 5.667689 3.399940 3.860026 3.229638 3.589246 2.444762 3.777113 5.021502 5.665234 6.393916 7.183804 6.998274 6.786213 6.994173 8.755858 8.758502 8.799916 6.624421 5.956974 6.337788 3.517929 3.925594 2.543325 0.964886 1.560557 0.000000 4.521147 4.811452 1.736256 5.061951 5.127836 2.796747 3.407633 4.496728 3.294538 4.504024 4.335349 2.721422 3.205411 5.699269 5.223731 5.295159 4.653951 4.965387 4.594906 4.462419 4.302263 3.652346 2.800129 3.224290 2.968350 3.735442 3.242664 4.499164 0.000000 5.052293 5.002624 2.226148 4.507170 4.738957 3.118575 3.824723 3.946372 3.657912 4.873343 4.795501 3.139854 3.605228 5.755931 5.187454 5.512931 4.945836 5.087830 4.842564 4.257669 3.896237 3.604947 1.823307 2.301101 2.108851 3.242335 3.001411 4.034706 0.981932 0.000000 4.276106 4.119255 2.193608 4.735631 4.716593 1.822617 2.448504 4.088442 2.381024 3.750439 3.731361 3.087627 3.766092 5.543349 5.214407 5.103264 5.376791 5.687822 5.423830 4.773229 4.598437 3.986185 3.112735 3.543438 2.964169 3.210132 2.528761 3.927810 0.979284 1.545902 0.000000 5.663413 7.380555 4.467227 6.951820 6.886306 7.773738 8.631698 7.254948 7.616691 7.561187 6.885093 3.873407 3.375512 5.071187 4.196370 5.184154 2.772974 1.795894 3.224816 2.758710 3.300179 2.962416 6.014742 5.379763 6.711755 7.935171 7.870626 8.883732 5.808091 5.675613 6.459987 0.000000 5.027297 6.489818 3.929992 5.996962 5.908095 7.014911 7.904187 6.328260 6.820996 6.732261 6.108371 3.349383 3.088378 4.223655 3.304995 4.400115 3.055538 2.189994 3.573956 1.784343 2.344702 2.117282 5.363588 4.668330 5.980753 7.098555 7.048537 8.050999 5.259496 5.082087 5.822238 0.984913 0.000000 6.448927 7.939177 4.883222 7.083860 7.148205 8.126285 8.994713 7.375934 8.063433 8.151993 7.543318 4.447505 3.947154 5.763511 4.835571 5.944276 3.270369 2.317624 3.467893 3.223123 3.513269 3.493541 5.867260 5.228068 6.644139 8.022831 8.055925 8.945096 6.013998 5.753960 6.733923 0.965069 1.549415 0.000000 4.051311 1.836381 5.192291 2.775234 1.794992 4.423160 5.158281 3.171999 3.704692 2.805160 3.093978 5.094730 6.000234 2.714448 3.106011 3.009712 7.581253 7.368518 8.165350 4.329167 4.182493 4.391281 5.679933 5.208490 5.232677 4.462335 4.292600 5.091121 5.639286 5.543050 5.128705 7.059911 6.097880 7.539093 0.000000 4.714347 2.439871 6.137257 3.330708 2.387397 5.206516 5.864961 3.811461 4.453653 3.396920 3.743863 5.996410 6.888049 3.181997 3.720278 3.561316 8.433470 8.192428 9.053445 5.095493 4.966079 5.243583 6.553203 6.062178 6.066463 5.168600 5.043841 5.693481 6.591839 6.492341 6.049758 7.791888 6.833995 8.283015 0.965203 0.000000 3.484551 2.169374 4.847654 3.256083 2.340874 4.782655 5.569716 3.731909 4.036769 3.012421 2.978195 4.577740 5.421838 1.730324 2.197581 2.139131 6.907830 6.653686 7.560669 3.636258 3.666459 3.753039 5.792340 5.234586 5.501399 5.024575 4.819376 5.757832 5.588544 5.538966 5.203436 6.294933 5.353327 6.840814 0.990860 1.562950 0.000000 5.786492 5.209014 4.265531 2.702472 3.156408 5.357988 6.299512 3.031313 5.379184 5.735690 5.682643 4.423468 4.884682 4.520176 3.749546 4.953932 5.891218 5.384678 6.090999 2.755862 1.775105 3.124089 2.817473 1.851681 3.089974 4.071066 4.473400 4.897469 4.450549 3.723348 4.674709 4.701147 3.852789 4.613845 4.414246 5.155930 4.270823 0.000000 5.669220 4.583176 4.518845 1.716493 2.232729 4.938562 5.866964 2.156605 4.899458 5.199660 5.288389 4.713402 5.330657 4.318223 3.716612 4.778222 6.538602 6.099282 6.795005 3.192738 2.285711 3.508088 3.005304 2.172847 2.953048 3.484566 3.930817 4.272160 4.582869 3.896529 4.597514 5.485025 4.575607 5.497229 3.673901 4.373894 3.706608 0.992026 0.000000 0.986870 3.522012 2.342887 5.627562 5.072318 4.205423 4.845969 5.582502 3.665767 3.221322 2.322390 1.732420 2.432782 3.077111 3.020233 2.246697 4.010343 4.247083 4.690616 3.389632 3.983373 2.606242 5.618966 5.387810 5.694691 5.854311 5.232585 6.722638 3.770475 4.308003 3.698004 4.941449 4.342413 5.685089 4.379582 5.161951 3.809925 5.275509 5.295220 0.000000 6.654864 6.038304 5.158896 3.169637 3.723086 6.268018 7.198633 3.614474 6.302965 6.624676 6.587385 5.278327 5.654519 5.140169 4.357837 5.682925 6.476817 5.871314 6.642987 3.338685 2.384614 3.870771 3.406717 2.454401 3.719668 4.737262 5.258610 5.477262 5.329893 4.548764 5.593516 4.953595 4.178327 4.725164 5.053861 5.694179 4.914128 0.965252 1.564533 6.156586 0.000000 0.964692 3.877455 3.819760 6.723577 6.019539 5.052027 5.507035 6.713795 4.344482 3.444696 2.477870 3.216558 3.724255 3.533910 3.846354 2.561281 5.024032 5.335391 5.781381 4.667914 5.345842 4.020746 7.113475 6.897674 7.102666 7.011030 6.301443 7.808400 5.125924 5.757354 4.913737 6.055001 5.537180 6.895981 4.913805 5.501660 4.333588 6.687768 6.613702 1.563346 7.546980 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:-.6969,2.8454,1.1207;2.1752,2.3002,.0933;-1.072,-.3337,1.7095;2.4593,-.7319,-2.1099;2.3421,.234,-1.9857;2.4935,.0431,2.2374;3.0362,.1853,3.0226;2.8128,-1.0629,-1.2585;2.3535,.9363,1.8282;2.0586,2.4283,1.0572;1.1034,2.6229,1.1571;-1.6835,.3318,1.3104;-2.6016,.0537,1.5208;-.5865,2.5522,-1.686;-1.0217,1.6725,-1.716;-.6607,2.8082,-.7453;-4.3484,-.3969,1.5457;-4.4485,-.5737,.5827;-4.4569,-1.256,1.9719;-1.7926,.05,-1.4235;-1.1718,-.6579,-1.7049;-1.6929,.1088,-.4444;.8449,-3.1936,.2688;.4693,-2.8341,-.5598;1.7564,-2.8398,.2837;3.2738,-1.7814,.351;3.0916,-1.1243,1.0619;4.1775,-2.089,.4912;.121,-1.4352,2.3242;.3006,-2.0833,1.6088;.9405,-.9013,2.3724;-4.4337,-.7169,-1.2075;-3.4892,-.5011,-1.3847;-4.5375,-1.6386,-1.4739;2.0683,1.9869,-1.713;2.535,2.5924,-2.3021;1.1069,2.2131,-1.7928;.0258,-1.9072,-2.1002;.9102,-1.4669,-2.1901;-1.1216,1.9704,1.2878;-.1035,-2.4168,-2.9097;-1.1615,3.4849,1.6737; 0.3484645 0.2470630 0.2279423 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= 1.80D-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= 484 483 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74497932564 -1070.74497933 1 1.067094730155e+03 -5.062531908129e+03 1.659327084729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12860 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340205. 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= 6.07D+01 1.32D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.75D+00 1.34D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.14D-02 1.76D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.65D-05 6.07D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.84D-08 1.55D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.96D-11 5.53D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.14D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.608 0.791 156.074 0.477 1.117 154.982 146.023 1.011 144.794 0.542 1.650 143.733 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14354.900S Tue Nov 5 09:50:33 2024 -19.12914 -19.12832 -19.12790 -19.12757 -19.12748 -19.12292 -19.12287 -19.11625 -19.11571 -19.11458 -19.11450 -19.11285 -19.11270 -19.11161 -1.02863 -1.02351 -1.02116 -1.02004 -1.01547 -1.01206 -1.00873 -1.00749 -1.00305 -1.00028 -0.99746 -0.99226 -0.98969 -0.98642 -0.54264 -0.54232 -0.54125 -0.53749 -0.53714 -0.53559 -0.52983 -0.52818 -0.52759 -0.52473 -0.52297 -0.52238 -0.51863 -0.51753 -0.44110 -0.43975 -0.43415 -0.41742 -0.41413 -0.40951 -0.40191 -0.39720 -0.39607 -0.39568 -0.38362 -0.37966 -0.37557 -0.36198 -0.33039 -0.32879 -0.32735 -0.32597 -0.32557 -0.32466 -0.32230 -0.32030 -0.31831 -0.31712 -0.31631 -0.31497 -0.31364 -0.31230 -0.00065 0.02604 0.03559 0.03964 0.05695 0.06567 0.06965 0.08108 0.08485 0.09575 0.10011 0.10666 0.10821 0.11390 0.11528 0.12028 0.12246 0.13683 0.13874 0.14368 0.14691 0.14831 0.15639 0.16759 0.16935 0.17663 0.17912 0.18126 0.18573 0.18728 0.19004 0.19109 0.19456 0.20063 0.20949 0.21209 0.21740 0.22211 0.22494 0.22754 0.23411 0.23867 0.24109 0.24453 0.24592 0.25332 0.25409 0.25849 0.26139 0.26628 0.26815 0.27358 0.27627 0.27785 0.28350 0.28636 0.28712 0.29061 0.29475 0.29726 0.29930 0.29944 0.30743 0.30979 0.31253 0.31891 0.32919 0.33174 0.34327 0.35056 0.36927 0.37573 0.40525 0.42344 0.43828 0.44927 0.45197 0.45817 0.47448 0.47796 0.48248 0.48903 0.49323 0.51593 0.52424 0.53299 0.53421 0.53951 0.55523 0.56364 0.56669 0.57208 0.57888 0.59558 0.59791 0.60368 0.60719 0.61167 0.62337 0.62971 0.63282 0.64589 0.65494 0.65928 0.66799 0.67220 0.67798 0.68542 0.68887 0.70341 0.71140 0.73810 0.93073 0.94510 0.94943 0.95877 0.96838 0.97323 0.97723 0.98565 0.99455 0.99801 1.00014 1.02345 1.02909 1.03340 1.03509 1.04547 1.05235 1.05361 1.05881 1.06587 1.06791 1.07520 1.07716 1.08377 1.08700 1.08830 1.09183 1.09362 1.10186 1.10557 1.11415 1.11728 1.12641 1.12885 1.13218 1.14091 1.14746 1.15455 1.16909 1.17433 1.18098 1.19037 1.22460 1.23404 1.25197 1.26682 1.27492 1.28258 1.28724 1.29302 1.29684 1.30753 1.31013 1.32047 1.32298 1.32508 1.33085 1.33964 1.34595 1.35944 1.36673 1.37529 1.37733 1.38315 1.39566 1.40248 1.40812 1.42197 1.43499 1.44134 1.44365 1.45206 1.45398 1.46599 1.48029 1.49494 1.49853 1.51015 1.52276 1.53404 1.54344 1.56161 1.58047 1.59066 1.59153 1.60706 1.60973 1.61542 1.62360 1.64042 1.64602 1.65356 1.66114 1.66496 1.67366 1.68464 1.70441 1.70884 1.72182 1.73049 1.73540 1.75165 1.75786 1.77143 1.78407 1.79127 1.81207 1.81641 1.81882 1.82915 1.84047 1.88629 2.02895 2.03753 2.03901 2.04073 2.04876 2.05013 2.05511 2.20672 2.21040 2.25464 2.25907 2.27827 2.30483 2.30815 2.30939 2.32896 2.33819 2.33963 2.34513 2.36020 2.37483 2.38582 2.40168 2.42492 2.44689 2.46807 2.49395 2.51334 2.55066 2.55546 2.58256 2.58654 2.58882 2.60163 2.60470 2.68354 2.68689 2.69519 2.70944 2.71713 2.72317 2.73222 2.73854 2.74703 2.74970 2.76817 2.78290 2.80864 2.81447 2.82610 2.83380 2.83990 2.85198 2.85526 2.86743 2.90000 3.06734 3.07742 3.08096 3.08336 3.08918 3.09282 3.10165 3.10323 3.10987 3.11098 3.11769 3.11943 3.12478 3.12650 3.13161 3.14032 3.14536 3.14615 3.14894 3.15521 3.15814 3.16980 3.17280 3.18411 3.18698 3.18825 3.20113 3.21272 3.29863 3.30008 3.30225 3.31066 3.31746 3.32104 3.32465 3.32851 3.33492 3.35485 3.36056 3.36265 3.37608 3.38560 3.67966 3.68779 3.69149 3.69766 3.71125 3.71759 3.72560 3.73718 3.73744 3.74028 3.75300 3.76738 3.77317 3.79430 3.89715 3.91062 3.91313 3.91966 3.92264 3.92553 3.93285 3.93620 3.94202 3.95655 3.96002 3.96281 3.96628 3.98365 4.99739 5.00920 5.01803 5.02167 5.02500 5.02684 5.03487 5.03970 5.04572 5.05597 5.07037 5.07799 5.10077 5.19032 5.35893 5.38093 5.41101 5.41558 5.43187 5.43727 5.44966 5.45328 5.46884 5.47508 5.50106 5.52678 5.53049 5.53940 5.65059 5.66173 5.66630 5.67331 5.67576 5.67958 5.68312 5.70473 5.71855 5.74469 5.76029 5.76699 5.77030 5.77481 49.88649 49.89978 49.91105 49.91221 49.91891 49.92559 49.92776 49.93100 49.93449 49.94233 49.95090 49.95402 49.96193 49.98076 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 -0.758223 0.383604 0.445359 -0.793549 0.408499 -0.785847 0.342302 0.395342 0.436905 -0.766221 0.388089 -0.896604 0.451976 -0.757437 0.389861 0.372628 -0.736297 0.426303 0.311794 -0.868897 0.455585 0.433144 -0.749950 0.382660 0.368512 -0.764431 0.418830 0.349534 -0.793407 0.390708 0.392813 -0.730235 0.410741 0.310025 -0.766788 0.339060 0.415238 -0.789286 0.435519 0.403329 0.341596 0.357215 -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 0.002321 0.010292 -0.006640 0.005473 0.000732 0.005052 0.001800 0.019832 0.001222 0.003934 -0.009886 -0.009469 -0.012490 -0.012172 -0.00000 1.86272038e+00 -4.78815551e-01 2.23144322e-01 1.58607559e+02 7.91485333e-01 1.56073592e+02 4.76722952e-01 1.11686302e+00 1.54982183e+02 -3.9994 -0.0005 0.0005 0.0011 1.4563 9.7123 29.7445 38.1186 45.0087 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 29.5965 38.0056 44.9095 46.6893 48.5405 51.2928 53.1521 55.3611 59.3892 64.5018 71.5708 74.5695 80.5534 90.1498 97.8752 140.8653 157.2671 163.6959 166.3710 172.7460 182.2366 185.4606 195.0244 203.0273 204.7032 211.3871 216.9792 223.4902 228.1751 230.4772 237.9412 242.2398 243.8682 248.7796 252.1858 258.5400 265.2307 267.7207 273.9214 290.2610 292.0697 298.2790 302.6573 425.9148 429.6016 442.2736 451.1228 467.2713 487.7809 497.8997 516.7712 535.7040 549.3545 554.2247 577.8760 592.2822 608.1861 619.7210 622.9947 632.6442 656.7617 661.5719 683.6868 694.1058 704.4413 713.0328 719.8529 730.2700 742.7305 752.7943 776.7166 784.1491 787.2014 855.3697 877.7142 894.0368 906.7274 914.0768 1598.4014 1600.3492 1607.0164 1613.7425 1615.7378 1616.8444 1618.4179 1626.2221 1637.4060 1648.9067 1651.8878 1654.3902 1661.6414 1669.4416 3221.6341 3233.2141 3261.2586 3283.6370 3330.8696 3358.6707 3385.0254 3399.3415 3413.7032 3437.2683 3448.1334 3470.1556 3471.5034 3490.6995 3497.9960 3511.1662 3522.0725 3529.3389 3539.4207 3560.4615 3565.4430 3828.5156 3829.5100 3829.6017 3831.0853 3831.2413 3835.2118 3836.1411 5.7802 5.5363 5.7425 6.5171 6.3150 6.3498 6.4152 6.4773 6.5801 6.3453 5.9886 6.8684 6.9232 7.0717 7.1822 5.7814 4.6057 2.4126 2.7505 3.7971 3.9850 3.6043 4.0162 5.1072 5.1691 5.2662 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF312/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF312 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1265.3924392804 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) -0.0420934902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.098622 0.000000 3.254820 4.482619 0.000000 5.761486 3.758773 5.216900 0.000000 5.069967 2.935914 5.062872 0.980812 0.000000 4.390720 3.129380 3.624067 4.415917 4.230097 0.000000 4.962746 3.714143 4.344072 5.245569 5.056373 0.964999 0.000000 5.766539 3.680266 4.942944 0.979447 1.559514 3.680546 4.464929 0.000000 3.667408 2.214018 3.655279 4.278088 3.878003 0.992391 1.567374 3.706099 0.000000 2.787626 0.979335 4.225514 4.491942 3.762274 2.696481 3.138344 4.256696 1.705100 0.000000 1.814329 1.544150 3.711980 4.874992 4.137409 3.123263 3.627336 4.726701 2.204018 0.979965 0.000000 2.706945 4.499490 0.987898 5.476520 5.203769 4.288347 5.022749 5.362946 4.114672 4.296839 3.610981 0.000000 3.403178 5.468304 1.589078 6.277861 6.063682 5.145260 5.835827 6.187670 5.042436 5.250843 4.523260 0.982110 0.000000 2.824195 3.294903 4.482552 4.499003 3.747033 5.583461 6.395058 4.980576 4.858408 3.812811 3.308165 3.887451 4.537300 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0.3484645 0.2470630 0.2279423 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= 1.80D-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= 484 483 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74497932571 -1070.74497933 1 1.067094752420e+03 -5.062531912796e+03 1.659327067130e+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. PT176.600S Tue Nov 5 09:50:56 2024 -19.12914 -19.12832 -19.12790 -19.12757 -19.12748 -19.12292 -19.12287 -19.11625 -19.11571 -19.11458 -19.11450 -19.11285 -19.11270 -19.11161 -1.02863 -1.02351 -1.02116 -1.02004 -1.01547 -1.01206 -1.00873 -1.00749 -1.00305 -1.00028 -0.99746 -0.99226 -0.98969 -0.98642 -0.54264 -0.54232 -0.54125 -0.53749 -0.53714 -0.53559 -0.52983 -0.52818 -0.52759 -0.52473 -0.52297 -0.52238 -0.51863 -0.51753 -0.44110 -0.43975 -0.43415 -0.41742 -0.41413 -0.40951 -0.40191 -0.39720 -0.39607 -0.39568 -0.38362 -0.37966 -0.37557 -0.36198 -0.33039 -0.32879 -0.32735 -0.32597 -0.32557 -0.32466 -0.32230 -0.32030 -0.31831 -0.31712 -0.31631 -0.31497 -0.31364 -0.31230 -0.00065 0.02604 0.03559 0.03964 0.05695 0.06567 0.06965 0.08108 0.08485 0.09575 0.10011 0.10666 0.10821 0.11390 0.11528 0.12028 0.12246 0.13683 0.13874 0.14368 0.14691 0.14831 0.15639 0.16759 0.16935 0.17663 0.17912 0.18126 0.18573 0.18728 0.19004 0.19109 0.19456 0.20063 0.20949 0.21209 0.21740 0.22211 0.22494 0.22754 0.23411 0.23867 0.24109 0.24453 0.24592 0.25332 0.25409 0.25849 0.26139 0.26628 0.26815 0.27358 0.27627 0.27785 0.28350 0.28636 0.28712 0.29061 0.29475 0.29726 0.29930 0.29944 0.30743 0.30979 0.31253 0.31891 0.32919 0.33174 0.34327 0.35056 0.36927 0.37573 0.40525 0.42344 0.43828 0.44927 0.45197 0.45817 0.47448 0.47796 0.48248 0.48903 0.49323 0.51593 0.52424 0.53299 0.53421 0.53951 0.55523 0.56364 0.56669 0.57208 0.57888 0.59558 0.59791 0.60368 0.60719 0.61167 0.62337 0.62971 0.63282 0.64589 0.65494 0.65928 0.66799 0.67220 0.67798 0.68542 0.68887 0.70341 0.71140 0.73810 0.93073 0.94510 0.94943 0.95877 0.96838 0.97323 0.97723 0.98565 0.99455 0.99801 1.00014 1.02345 1.02909 1.03340 1.03509 1.04547 1.05235 1.05361 1.05881 1.06587 1.06791 1.07520 1.07716 1.08377 1.08700 1.08830 1.09183 1.09362 1.10186 1.10557 1.11415 1.11728 1.12641 1.12885 1.13218 1.14091 1.14746 1.15455 1.16909 1.17433 1.18098 1.19037 1.22460 1.23404 1.25197 1.26682 1.27492 1.28258 1.28724 1.29302 1.29684 1.30753 1.31013 1.32047 1.32298 1.32508 1.33085 1.33964 1.34595 1.35944 1.36673 1.37529 1.37733 1.38315 1.39566 1.40248 1.40812 1.42197 1.43498 1.44134 1.44365 1.45206 1.45398 1.46599 1.48029 1.49494 1.49853 1.51015 1.52276 1.53404 1.54344 1.56161 1.58047 1.59066 1.59153 1.60706 1.60973 1.61542 1.62360 1.64042 1.64602 1.65356 1.66114 1.66496 1.67366 1.68464 1.70441 1.70884 1.72182 1.73049 1.73540 1.75165 1.75786 1.77143 1.78407 1.79127 1.81207 1.81641 1.81882 1.82915 1.84047 1.88629 2.02895 2.03753 2.03901 2.04073 2.04876 2.05013 2.05511 2.20672 2.21040 2.25464 2.25907 2.27827 2.30483 2.30815 2.30939 2.32896 2.33819 2.33963 2.34513 2.36020 2.37483 2.38582 2.40168 2.42492 2.44689 2.46807 2.49395 2.51334 2.55066 2.55546 2.58256 2.58654 2.58882 2.60163 2.60470 2.68354 2.68689 2.69519 2.70944 2.71713 2.72317 2.73221 2.73854 2.74703 2.74970 2.76817 2.78290 2.80864 2.81447 2.82610 2.83380 2.83990 2.85198 2.85526 2.86743 2.90000 3.06734 3.07742 3.08096 3.08336 3.08918 3.09282 3.10165 3.10323 3.10987 3.11098 3.11769 3.11943 3.12478 3.12650 3.13161 3.14032 3.14536 3.14615 3.14894 3.15521 3.15814 3.16980 3.17280 3.18411 3.18698 3.18825 3.20113 3.21272 3.29863 3.30008 3.30225 3.31066 3.31746 3.32103 3.32465 3.32851 3.33492 3.35485 3.36056 3.36265 3.37608 3.38560 3.67966 3.68779 3.69149 3.69766 3.71125 3.71759 3.72560 3.73718 3.73744 3.74028 3.75300 3.76738 3.77317 3.79430 3.89715 3.91062 3.91313 3.91966 3.92264 3.92553 3.93285 3.93620 3.94202 3.95655 3.96002 3.96281 3.96628 3.98365 4.99739 5.00920 5.01803 5.02167 5.02500 5.02684 5.03487 5.03970 5.04572 5.05597 5.07037 5.07799 5.10077 5.19032 5.35893 5.38093 5.41101 5.41558 5.43187 5.43727 5.44966 5.45328 5.46884 5.47508 5.50106 5.52678 5.53049 5.53940 5.65059 5.66173 5.66630 5.67331 5.67576 5.67958 5.68312 5.70473 5.71855 5.74469 5.76029 5.76699 5.77030 5.77481 49.88649 49.89978 49.91105 49.91221 49.91891 49.92559 49.92775 49.93100 49.93449 49.94233 49.95090 49.95402 49.96193 49.98076 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 -0.758224 0.383604 0.445359 -0.793549 0.408499 -0.785847 0.342302 0.395342 0.436905 -0.766220 0.388089 -0.896602 0.451976 -0.757436 0.389860 0.372628 -0.736297 0.426303 0.311794 -0.868898 0.455586 0.433144 -0.749950 0.382660 0.368512 -0.764432 0.418831 0.349535 -0.793408 0.390709 0.392813 -0.730234 0.410741 0.310025 -0.766789 0.339061 0.415238 -0.789287 0.435519 0.403329 0.341596 0.357215 -0.00000 4.7346 -1.2170 0.5672 4.9213 -87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055 5.0372 -5.2448 0.2076 12.2939 4.7824 12.6055 163.3731 47.9056 -0.8795 -35.6950 -99.2066 53.7016 28.3271 -4.4188 -19.6516 -47.8386 -3324.6261 -2092.0037 -1453.6503 178.6610 131.7848 28.4745 161.3655 101.7926 127.7359 -644.5387 -751.2284 -501.6693 -109.7419 -113.6886 115.0184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF312 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7449793 RMSD=6.046e-09 Dipole=-0.1067941,1.9322631,0.0611463 Quadrupole=-7.2209965,0.5402979,6.6806985,9.0580217,-5.1053741,-6.480605 PG=C01 [X(H28O14)] 0 1.8201755922 -1.0550753702 -2.3433625553 0 2.4370814944 1.7255407686 -1.1230931824 0 -1.281465574 -0.7622313289 -1.4010701849 0 0.857631517 2.3026432458 2.238553128 0 1.6135736539 2.024166785 1.6790932611 0 -0.409939093 2.7088439632 -1.9719794279 0 -0.5194040153 3.3051152559 -2.7227791451 0 0.2669331976 2.8099382313 1.6443785652 0 0.5168854061 2.3581831913 -2.0255818592 0 2.0908696516 1.7026207749 -2.0389037416 0 2.0055040395 0.7466005577 -2.2365635232 0 -0.6598909007 -1.5293531007 -1.367719497 0 -1.196381636 -2.3484537705 -1.4438191145 0 2.8471368292 -1.2264421526 0.281910735 0 2.0026787499 -1.491654763 0.7069499867 0 2.6314762942 -1.2344947624 -0.6717906021 0 -1.980934355 -3.9659916605 -1.2921698103 0 -1.7248204388 -4.145270831 -0.3589353502 0 -2.9402706451 -3.8620863124 -1.2743955875 0 0.2962983997 -1.9082918354 1.1833668449 0 -0.0553079928 -1.2050072771 1.7728439338 0 -0.0693611857 -1.7057064284 0.2904280735 0 -2.6953462909 1.4663719152 1.237793967 0 -2.0949187185 0.9350017356 1.79821628 0 -2.1955876392 2.2917570114 1.0790521137 0 -0.9756706683 3.5838635697 0.5598597981 0 -0.7643950101 3.36892728 -0.3779357966 0 -1.1071033997 4.5390702849 0.596053571 0 -2.250187096 0.6786159264 -1.4121111123 0 -2.4522648972 0.8889603813 -0.4745019085 0 -1.6293424024 1.3848484759 -1.6855787079 0 -1.0440287156 -4.3169757551 1.2940246245 0 -0.5706350971 -3.4566516591 1.3701487293 0 -1.7464551751 -4.2790923529 1.9547210642 0 2.9509469136 1.4648000714 0.62053809 0 3.8419822868 1.737942176 0.8716672863 0 2.9721095532 0.4755954381 0.5673396817 0 -0.6987724606 0.1476507373 2.725349198 0 -0.0830842225 0.9181766854 2.6188888412 0 0.8937996251 -1.287495865 -2.0949266174 0 -0.8063790114 0.0198077136 3.6760265996 0 2.0250345217 -1.561122127 -3.1387119783 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8202,-1.0551,-2.3434;2.4371,1.7255,-1.1231;-1.2815,-.7622,-1.4011;.8576,2.3026,2.2386;1.6136,2.0242,1.6791;-.4099,2.7088,-1.972;-.5194,3.3051,-2.7228;.2669,2.8099,1.6444;.5169,2.3582,-2.0256;2.0909,1.7026,-2.0389;2.0055,.7466,-2.2366;-.6599,-1.5294,-1.3677;-1.1964,-2.3485,-1.4438;2.8471,-1.2264,.2819;2.0027,-1.4917,.7069;2.6315,-1.2345,-.6718;-1.9809,-3.966,-1.2922;-1.7248,-4.1453,-.3589;-2.9403,-3.8621,-1.2744;.2963,-1.9083,1.1834;-.0553,-1.205,1.7728;-.0694,-1.7057,.2904;-2.6953,1.4664,1.2378;-2.0949,.935,1.7982;-2.1956,2.2918,1.0791;-.9757,3.5839,.5599;-.7644,3.3689,-.3779;-1.1071,4.5391,.5961;-2.2502,.6786,-1.4121;-2.4523,.889,-.4745;-1.6293,1.3848,-1.6856;-1.044,-4.317,1.294;-.5706,-3.4567,1.3701;-1.7465,-4.2791,1.9547;2.9509,1.4648,.6205;3.842,1.7379,.8717;2.9721,.4756,.5673;-.6988,.1477,2.7253;-.0831,.9182,2.6189;.8938,-1.2875,-2.0949;-.8064,.0198,3.676;2.025,-1.5611,-3.1387; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF312/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF312 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1265.3924392804 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) -0.0420934902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.098622 0.000000 3.254820 4.482619 0.000000 5.761486 3.758773 5.216900 0.000000 5.069967 2.935914 5.062872 0.980812 0.000000 4.390720 3.129380 3.624067 4.415917 4.230097 0.000000 4.962746 3.714143 4.344072 5.245569 5.056373 0.964999 0.000000 5.766539 3.680266 4.942944 0.979447 1.559514 3.680546 4.464929 0.000000 3.667408 2.214018 3.655279 4.278088 3.878003 0.992391 1.567374 3.706099 0.000000 2.787626 0.979335 4.225514 4.491942 3.762274 2.696481 3.138344 4.256696 1.705100 0.000000 1.814329 1.544150 3.711980 4.874992 4.137409 3.123263 3.627336 4.726701 2.204018 0.979965 0.000000 2.706945 4.499490 0.987898 5.476520 5.203769 4.288347 5.022749 5.362946 4.114672 4.296839 3.610981 0.000000 3.403178 5.468304 1.589078 6.277861 6.063682 5.145260 5.835827 6.187670 5.042436 5.250843 4.523260 0.982110 0.000000 2.824195 3.294903 4.482552 4.499003 3.747033 5.583461 6.395058 4.980576 4.858408 3.812811 3.308165 3.887451 4.537300 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5.345842 4.020746 7.113475 6.897674 7.102666 7.011030 6.301443 7.808400 5.125924 5.757354 4.913737 6.055001 5.537180 6.895981 4.913805 5.501660 4.333588 6.687768 6.613702 1.563346 7.546980 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:-.6969,2.8454,1.1207;2.1752,2.3002,.0933;-1.072,-.3337,1.7095;2.4593,-.7319,-2.1099;2.3421,.234,-1.9857;2.4935,.0431,2.2374;3.0362,.1853,3.0226;2.8128,-1.0629,-1.2585;2.3535,.9363,1.8282;2.0586,2.4283,1.0572;1.1034,2.6229,1.1571;-1.6835,.3318,1.3104;-2.6016,.0537,1.5208;-.5865,2.5522,-1.686;-1.0217,1.6725,-1.716;-.6607,2.8082,-.7453;-4.3484,-.3969,1.5457;-4.4485,-.5737,.5827;-4.4569,-1.256,1.9719;-1.7926,.05,-1.4235;-1.1718,-.6579,-1.7049;-1.6929,.1088,-.4444;.8449,-3.1936,.2688;.4693,-2.8341,-.5598;1.7564,-2.8398,.2837;3.2738,-1.7814,.351;3.0916,-1.1243,1.0619;4.1775,-2.089,.4912;.121,-1.4352,2.3242;.3006,-2.0833,1.6088;.9405,-.9013,2.3724;-4.4337,-.7169,-1.2075;-3.4892,-.5011,-1.3847;-4.5375,-1.6386,-1.4739;2.0683,1.9869,-1.713;2.535,2.5924,-2.3021;1.1069,2.2131,-1.7928;.0258,-1.9072,-2.1002;.9102,-1.4669,-2.1901;-1.1216,1.9704,1.2878;-.1035,-2.4168,-2.9097;-1.1615,3.4849,1.6737; 0.3484645 0.2470630 0.2279423 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= 1.80D-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= 484 483 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74497932571 -1070.74497933 1 1.067094752420e+03 -5.062531912796e+03 1.659327067130e+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. PT9865.800S Tue Nov 5 10:14:27 2024 -19.12914 -19.12832 -19.12790 -19.12757 -19.12748 -19.12292 -19.12287 -19.11625 -19.11571 -19.11458 -19.11450 -19.11285 -19.11270 -19.11161 -1.02863 -1.02351 -1.02116 -1.02004 -1.01547 -1.01206 -1.00873 -1.00749 -1.00305 -1.00028 -0.99746 -0.99226 -0.98969 -0.98642 -0.54264 -0.54232 -0.54125 -0.53749 -0.53714 -0.53559 -0.52983 -0.52818 -0.52759 -0.52473 -0.52297 -0.52238 -0.51863 -0.51753 -0.44110 -0.43975 -0.43415 -0.41742 -0.41413 -0.40951 -0.40191 -0.39720 -0.39607 -0.39568 -0.38362 -0.37966 -0.37557 -0.36198 -0.33039 -0.32879 -0.32735 -0.32597 -0.32557 -0.32466 -0.32230 -0.32030 -0.31831 -0.31712 -0.31631 -0.31497 -0.31364 -0.31230 -0.00065 0.02604 0.03559 0.03964 0.05695 0.06567 0.06965 0.08108 0.08485 0.09575 0.10011 0.10666 0.10821 0.11390 0.11528 0.12028 0.12246 0.13683 0.13874 0.14368 0.14691 0.14831 0.15639 0.16759 0.16935 0.17663 0.17912 0.18126 0.18573 0.18728 0.19004 0.19109 0.19456 0.20063 0.20949 0.21209 0.21740 0.22211 0.22494 0.22754 0.23411 0.23867 0.24109 0.24453 0.24592 0.25332 0.25409 0.25849 0.26139 0.26628 0.26815 0.27358 0.27627 0.27785 0.28350 0.28636 0.28712 0.29061 0.29475 0.29726 0.29930 0.29944 0.30743 0.30979 0.31253 0.31891 0.32919 0.33174 0.34327 0.35056 0.36927 0.37573 0.40525 0.42344 0.43828 0.44927 0.45197 0.45817 0.47448 0.47796 0.48248 0.48903 0.49323 0.51593 0.52424 0.53299 0.53421 0.53951 0.55523 0.56364 0.56669 0.57208 0.57888 0.59558 0.59791 0.60368 0.60719 0.61167 0.62337 0.62971 0.63282 0.64589 0.65494 0.65928 0.66799 0.67220 0.67798 0.68542 0.68887 0.70341 0.71140 0.73810 0.93073 0.94510 0.94943 0.95877 0.96838 0.97323 0.97723 0.98565 0.99455 0.99801 1.00014 1.02345 1.02909 1.03340 1.03509 1.04547 1.05235 1.05361 1.05881 1.06587 1.06791 1.07520 1.07716 1.08377 1.08700 1.08830 1.09183 1.09362 1.10186 1.10557 1.11415 1.11728 1.12641 1.12885 1.13218 1.14091 1.14746 1.15455 1.16909 1.17433 1.18098 1.19037 1.22460 1.23404 1.25197 1.26682 1.27492 1.28258 1.28724 1.29302 1.29684 1.30753 1.31013 1.32047 1.32298 1.32508 1.33085 1.33964 1.34595 1.35944 1.36673 1.37529 1.37733 1.38315 1.39566 1.40248 1.40812 1.42197 1.43498 1.44134 1.44365 1.45206 1.45398 1.46599 1.48029 1.49494 1.49853 1.51015 1.52276 1.53404 1.54344 1.56161 1.58047 1.59066 1.59153 1.60706 1.60973 1.61542 1.62360 1.64042 1.64602 1.65356 1.66114 1.66496 1.67366 1.68464 1.70441 1.70884 1.72182 1.73049 1.73540 1.75165 1.75786 1.77143 1.78407 1.79127 1.81207 1.81641 1.81882 1.82915 1.84047 1.88629 2.02895 2.03753 2.03901 2.04073 2.04876 2.05013 2.05511 2.20672 2.21040 2.25464 2.25907 2.27827 2.30483 2.30815 2.30939 2.32896 2.33819 2.33963 2.34513 2.36020 2.37483 2.38582 2.40168 2.42492 2.44689 2.46807 2.49395 2.51334 2.55066 2.55546 2.58256 2.58654 2.58882 2.60163 2.60470 2.68354 2.68689 2.69519 2.70944 2.71713 2.72317 2.73221 2.73854 2.74703 2.74970 2.76817 2.78290 2.80864 2.81447 2.82610 2.83380 2.83990 2.85198 2.85526 2.86743 2.90000 3.06734 3.07742 3.08096 3.08336 3.08918 3.09282 3.10165 3.10323 3.10987 3.11098 3.11769 3.11943 3.12478 3.12650 3.13161 3.14032 3.14536 3.14615 3.14894 3.15521 3.15814 3.16980 3.17280 3.18411 3.18698 3.18825 3.20113 3.21272 3.29863 3.30008 3.30225 3.31066 3.31746 3.32103 3.32465 3.32851 3.33492 3.35485 3.36056 3.36265 3.37608 3.38560 3.67966 3.68779 3.69149 3.69766 3.71125 3.71759 3.72560 3.73718 3.73744 3.74028 3.75300 3.76738 3.77317 3.79430 3.89715 3.91062 3.91313 3.91966 3.92264 3.92553 3.93285 3.93620 3.94202 3.95655 3.96002 3.96281 3.96628 3.98365 4.99739 5.00920 5.01803 5.02167 5.02500 5.02684 5.03487 5.03970 5.04572 5.05597 5.07037 5.07799 5.10077 5.19032 5.35893 5.38093 5.41101 5.41558 5.43187 5.43727 5.44966 5.45328 5.46884 5.47508 5.50106 5.52678 5.53049 5.53940 5.65059 5.66173 5.66630 5.67331 5.67576 5.67958 5.68312 5.70473 5.71855 5.74469 5.76029 5.76699 5.77030 5.77481 49.88649 49.89978 49.91105 49.91221 49.91891 49.92559 49.92775 49.93100 49.93449 49.94233 49.95090 49.95402 49.96193 49.98076 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 -0.758224 0.383604 0.445359 -0.793549 0.408499 -0.785847 0.342302 0.395342 0.436905 -0.766220 0.388089 -0.896602 0.451976 -0.757436 0.389860 0.372628 -0.736297 0.426303 0.311794 -0.868898 0.455586 0.433144 -0.749950 0.382660 0.368512 -0.764432 0.418831 0.349535 -0.793408 0.390709 0.392813 -0.730234 0.410741 0.310025 -0.766789 0.339061 0.415238 -0.789287 0.435519 0.403329 0.341596 0.357215 -0.00000 4.7346 -1.2170 0.5672 4.9213 -87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055 5.0372 -5.2448 0.2076 12.2939 4.7824 12.6055 163.3731 47.9056 -0.8795 -35.6950 -99.2066 53.7016 28.3271 -4.4188 -19.6516 -47.8386 -3324.6261 -2092.0037 -1453.6503 178.6610 131.7848 28.4745 161.3655 101.7926 127.7359 -644.5387 -751.2284 -501.6693 -109.7419 -113.6886 115.0184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF312 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7449793 RMSD=6.046e-09 Dipole=-0.1067941,1.9322631,0.0611463 Quadrupole=-7.2209965,0.5402979,6.6806985,9.0580217,-5.1053741,-6.480605 PG=C01 [X(H28O14)] 0 1.8201755922 -1.0550753702 -2.3433625553 0 2.4370814944 1.7255407686 -1.1230931824 0 -1.281465574 -0.7622313289 -1.4010701849 0 0.857631517 2.3026432458 2.238553128 0 1.6135736539 2.024166785 1.6790932611 0 -0.409939093 2.7088439632 -1.9719794279 0 -0.5194040153 3.3051152559 -2.7227791451 0 0.2669331976 2.8099382313 1.6443785652 0 0.5168854061 2.3581831913 -2.0255818592 0 2.0908696516 1.7026207749 -2.0389037416 0 2.0055040395 0.7466005577 -2.2365635232 0 -0.6598909007 -1.5293531007 -1.367719497 0 -1.196381636 -2.3484537705 -1.4438191145 0 2.8471368292 -1.2264421526 0.281910735 0 2.0026787499 -1.491654763 0.7069499867 0 2.6314762942 -1.2344947624 -0.6717906021 0 -1.980934355 -3.9659916605 -1.2921698103 0 -1.7248204388 -4.145270831 -0.3589353502 0 -2.9402706451 -3.8620863124 -1.2743955875 0 0.2962983997 -1.9082918354 1.1833668449 0 -0.0553079928 -1.2050072771 1.7728439338 0 -0.0693611857 -1.7057064284 0.2904280735 0 -2.6953462909 1.4663719152 1.237793967 0 -2.0949187185 0.9350017356 1.79821628 0 -2.1955876392 2.2917570114 1.0790521137 0 -0.9756706683 3.5838635697 0.5598597981 0 -0.7643950101 3.36892728 -0.3779357966 0 -1.1071033997 4.5390702849 0.596053571 0 -2.250187096 0.6786159264 -1.4121111123 0 -2.4522648972 0.8889603813 -0.4745019085 0 -1.6293424024 1.3848484759 -1.6855787079 0 -1.0440287156 -4.3169757551 1.2940246245 0 -0.5706350971 -3.4566516591 1.3701487293 0 -1.7464551751 -4.2790923529 1.9547210642 0 2.9509469136 1.4648000714 0.62053809 0 3.8419822868 1.737942176 0.8716672863 0 2.9721095532 0.4755954381 0.5673396817 0 -0.6987724606 0.1476507373 2.725349198 0 -0.0830842225 0.9181766854 2.6188888412 0 0.8937996251 -1.287495865 -2.0949266174 0 -0.8063790114 0.0198077136 3.6760265996 0 2.0250345217 -1.561122127 -3.1387119783 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8202,-1.0551,-2.3434;2.4371,1.7255,-1.1231;-1.2815,-.7622,-1.4011;.8576,2.3026,2.2386;1.6136,2.0242,1.6791;-.4099,2.7088,-1.972;-.5194,3.3051,-2.7228;.2669,2.8099,1.6444;.5169,2.3582,-2.0256;2.0909,1.7026,-2.0389;2.0055,.7466,-2.2366;-.6599,-1.5294,-1.3677;-1.1964,-2.3485,-1.4438;2.8471,-1.2264,.2819;2.0027,-1.4917,.7069;2.6315,-1.2345,-.6718;-1.9809,-3.966,-1.2922;-1.7248,-4.1453,-.3589;-2.9403,-3.8621,-1.2744;.2963,-1.9083,1.1834;-.0553,-1.205,1.7728;-.0694,-1.7057,.2904;-2.6953,1.4664,1.2378;-2.0949,.935,1.7982;-2.1956,2.2918,1.0791;-.9757,3.5839,.5599;-.7644,3.3689,-.3779;-1.1071,4.5391,.5961;-2.2502,.6786,-1.4121;-2.4523,.889,-.4745;-1.6293,1.3848,-1.6856;-1.044,-4.317,1.294;-.5706,-3.4567,1.3701;-1.7465,-4.2791,1.9547;2.9509,1.4648,.6205;3.842,1.7379,.8717;2.9721,.4756,.5673;-.6988,.1477,2.7253;-.0831,.9182,2.6189;.8938,-1.2875,-2.0949;-.8064,.0198,3.676;2.025,-1.5611,-3.1387; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF312/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF312 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1265.3924392804 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) -0.0420934902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.098622 0.000000 3.254820 4.482619 0.000000 5.761486 3.758773 5.216900 0.000000 5.069967 2.935914 5.062872 0.980812 0.000000 4.390720 3.129380 3.624067 4.415917 4.230097 0.000000 4.962746 3.714143 4.344072 5.245569 5.056373 0.964999 0.000000 5.766539 3.680266 4.942944 0.979447 1.559514 3.680546 4.464929 0.000000 3.667408 2.214018 3.655279 4.278088 3.878003 0.992391 1.567374 3.706099 0.000000 2.787626 0.979335 4.225514 4.491942 3.762274 2.696481 3.138344 4.256696 1.705100 0.000000 1.814329 1.544150 3.711980 4.874992 4.137409 3.123263 3.627336 4.726701 2.204018 0.979965 0.000000 2.706945 4.499490 0.987898 5.476520 5.203769 4.288347 5.022749 5.362946 4.114672 4.296839 3.610981 0.000000 3.403178 5.468304 1.589078 6.277861 6.063682 5.145260 5.835827 6.187670 5.042436 5.250843 4.523260 0.982110 0.000000 2.824195 3.294903 4.482552 4.499003 3.747033 5.583461 6.395058 4.980576 4.858408 3.812811 3.308165 3.887451 4.537300 0.000000 3.086797 3.726676 3.970064 4.248957 3.668442 5.535483 6.413497 4.732366 4.949299 4.213180 3.697846 3.375641 3.948911 0.981889 0.000000 1.866696 3.000546 4.008241 4.912023 4.145076 5.146904 5.894290 5.226198 4.383102 3.284494 2.600979 3.377034 4.060718 0.977814 1.537024 0.000000 4.901722 7.207010 3.281036 7.734290 7.591501 6.890834 7.553258 7.719420 6.839019 7.019285 6.244365 2.772737 1.804148 5.770020 5.097842 5.396321 0.000000 5.104337 7.236836 3.567571 7.415632 7.304820 7.163080 7.908795 7.507016 7.077985 7.181895 6.432046 2.999124 2.164433 5.461963 4.698089 5.248601 0.984206 0.000000 5.628841 7.756313 3.518065 8.047904 8.006783 7.075756 7.702414 7.957469 7.155974 7.540743 6.828356 3.263508 2.315370 6.546968 5.829016 6.189647 0.965111 1.547766 0.000000 3.935480 4.807021 3.237608 4.377269 4.176744 5.636748 6.565284 4.740790 5.343110 5.161609 4.654649 2.750624 3.053513 2.790039 1.819971 3.057559 3.943121 3.386398 4.509245 0.000000 4.525823 4.815243 3.431216 3.654306 3.636141 5.428416 6.384921 4.029904 5.239444 5.252599 4.912338 3.214632 3.599506 3.263055 2.335296 3.632619 4.552514 3.997112 4.966764 0.982710 0.000000 3.306134 4.478142 2.284843 4.552074 4.321182 4.972196 5.864324 4.726238 4.714105 4.659300 4.087121 1.768977 2.165851 2.955626 2.124302 2.905586 3.356727 3.018889 3.916729 0.985945 1.564754 0.000000 6.290653 5.655331 3.732202 3.784775 4.367227 4.131521 4.878713 3.278045 4.665124 5.805207 5.889586 4.461631 4.898044 6.235710 5.577020 6.270266 6.035037 5.914558 5.896062 4.510128 3.793725 4.225563 0.000000 6.036642 5.449590 3.711838 3.283579 3.866961 4.494446 5.342198 3.019503 4.844419 5.730057 5.755728 4.260927 4.700983 5.603118 4.885676 5.757296 5.795103 5.531677 5.759133 3.765671 2.956399 3.653717 0.978233 0.000000 6.248245 5.160588 4.038994 3.265993 3.865406 3.559676 4.276729 2.579169 4.123187 5.333146 5.570457 4.790192 5.375393 6.200180 5.663754 6.229001 6.695386 6.612470 6.630464 4.884751 4.158065 4.595920 0.977864 1.538868 0.000000 6.145341 4.234687 4.777792 2.796522 3.223278 2.737868 3.325898 1.821869 3.227154 4.438053 4.975686 5.473597 6.265447 6.150622 5.886687 6.143700 7.838423 7.819522 7.916206 5.671899 5.025105 5.373411 2.810809 3.130928 1.851296 0.000000 5.487687 3.674974 4.287265 3.257905 3.419720 1.761342 2.358470 2.337918 2.319056 3.699720 4.243046 4.998374 5.831909 5.881835 5.697274 5.727983 7.491117 7.575352 7.604317 5.604621 5.103875 5.165432 3.155768 3.525610 2.308987 0.985036 0.000000 6.964452 4.840729 5.667689 3.399940 3.860026 3.229638 3.589246 2.444762 3.777113 5.021502 5.665234 6.393916 7.183804 6.998274 6.786213 6.994173 8.755858 8.758502 8.799916 6.624421 5.956974 6.337788 3.517929 3.925594 2.543325 0.964886 1.560557 0.000000 4.521147 4.811452 1.736256 5.061951 5.127836 2.796747 3.407633 4.496728 3.294538 4.504024 4.335349 2.721422 3.205411 5.699269 5.223731 5.295159 4.653951 4.965387 4.594906 4.462419 4.302263 3.652346 2.800129 3.224290 2.968350 3.735442 3.242664 4.499164 0.000000 5.052293 5.002624 2.226148 4.507170 4.738957 3.118575 3.824723 3.946372 3.657912 4.873343 4.795501 3.139854 3.605228 5.755931 5.187454 5.512931 4.945836 5.087830 4.842564 4.257669 3.896237 3.604947 1.823307 2.301101 2.108851 3.242335 3.001411 4.034706 0.981932 0.000000 4.276106 4.119255 2.193608 4.735631 4.716593 1.822617 2.448504 4.088442 2.381024 3.750439 3.731361 3.087627 3.766092 5.543349 5.214407 5.103264 5.376791 5.687822 5.423830 4.773229 4.598437 3.986185 3.112735 3.543438 2.964169 3.210132 2.528761 3.927810 0.979284 1.545902 0.000000 5.663413 7.380555 4.467227 6.951820 6.886306 7.773738 8.631698 7.254948 7.616691 7.561187 6.885093 3.873407 3.375512 5.071187 4.196370 5.184154 2.772974 1.795894 3.224816 2.758710 3.300179 2.962416 6.014742 5.379763 6.711755 7.935171 7.870626 8.883732 5.808091 5.675613 6.459987 0.000000 5.027297 6.489818 3.929992 5.996962 5.908095 7.014911 7.904187 6.328260 6.820996 6.732261 6.108371 3.349383 3.088378 4.223655 3.304995 4.400115 3.055538 2.189994 3.573956 1.784343 2.344702 2.117282 5.363588 4.668330 5.980753 7.098555 7.048537 8.050999 5.259496 5.082087 5.822238 0.984913 0.000000 6.448927 7.939177 4.883222 7.083860 7.148205 8.126285 8.994713 7.375934 8.063433 8.151993 7.543318 4.447505 3.947154 5.763511 4.835571 5.944276 3.270369 2.317624 3.467893 3.223123 3.513269 3.493541 5.867260 5.228068 6.644139 8.022831 8.055925 8.945096 6.013998 5.753960 6.733923 0.965069 1.549415 0.000000 4.051311 1.836381 5.192291 2.775234 1.794992 4.423160 5.158281 3.171999 3.704692 2.805160 3.093978 5.094730 6.000234 2.714448 3.106011 3.009712 7.581253 7.368518 8.165350 4.329167 4.182493 4.391281 5.679933 5.208490 5.232677 4.462335 4.292600 5.091121 5.639286 5.543050 5.128705 7.059911 6.097880 7.539093 0.000000 4.714347 2.439871 6.137257 3.330708 2.387397 5.206516 5.864961 3.811461 4.453653 3.396920 3.743863 5.996410 6.888049 3.181997 3.720278 3.561316 8.433470 8.192428 9.053445 5.095493 4.966079 5.243583 6.553203 6.062178 6.066463 5.168600 5.043841 5.693481 6.591839 6.492341 6.049758 7.791888 6.833995 8.283015 0.965203 0.000000 3.484551 2.169374 4.847654 3.256083 2.340874 4.782655 5.569716 3.731909 4.036769 3.012421 2.978195 4.577740 5.421838 1.730324 2.197581 2.139131 6.907830 6.653686 7.560669 3.636258 3.666459 3.753039 5.792340 5.234586 5.501399 5.024575 4.819376 5.757832 5.588544 5.538966 5.203436 6.294933 5.353327 6.840814 0.990860 1.562950 0.000000 5.786492 5.209014 4.265531 2.702472 3.156408 5.357988 6.299512 3.031313 5.379184 5.735690 5.682643 4.423468 4.884682 4.520176 3.749546 4.953932 5.891218 5.384678 6.090999 2.755862 1.775105 3.124089 2.817473 1.851681 3.089974 4.071066 4.473400 4.897469 4.450549 3.723348 4.674709 4.701147 3.852789 4.613845 4.414246 5.155930 4.270823 0.000000 5.669220 4.583176 4.518845 1.716493 2.232729 4.938562 5.866964 2.156605 4.899458 5.199660 5.288389 4.713402 5.330657 4.318223 3.716612 4.778222 6.538602 6.099282 6.795005 3.192738 2.285711 3.508088 3.005304 2.172847 2.953048 3.484566 3.930817 4.272160 4.582869 3.896529 4.597514 5.485025 4.575607 5.497229 3.673901 4.373894 3.706608 0.992026 0.000000 0.986870 3.522012 2.342887 5.627562 5.072318 4.205423 4.845969 5.582502 3.665767 3.221322 2.322390 1.732420 2.432782 3.077111 3.020233 2.246697 4.010343 4.247083 4.690616 3.389632 3.983373 2.606242 5.618966 5.387810 5.694691 5.854311 5.232585 6.722638 3.770475 4.308003 3.698004 4.941449 4.342413 5.685089 4.379582 5.161951 3.809925 5.275509 5.295220 0.000000 6.654864 6.038304 5.158896 3.169637 3.723086 6.268018 7.198633 3.614474 6.302965 6.624676 6.587385 5.278327 5.654519 5.140169 4.357837 5.682925 6.476817 5.871314 6.642987 3.338685 2.384614 3.870771 3.406717 2.454401 3.719668 4.737262 5.258610 5.477262 5.329893 4.548764 5.593516 4.953595 4.178327 4.725164 5.053861 5.694179 4.914128 0.965252 1.564533 6.156586 0.000000 0.964692 3.877455 3.819760 6.723577 6.019539 5.052027 5.507035 6.713795 4.344482 3.444696 2.477870 3.216558 3.724255 3.533910 3.846354 2.561281 5.024032 5.335391 5.781381 4.667914 5.345842 4.020746 7.113475 6.897674 7.102666 7.011030 6.301443 7.808400 5.125924 5.757354 4.913737 6.055001 5.537180 6.895981 4.913805 5.501660 4.333588 6.687768 6.613702 1.563346 7.546980 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:-.6969,2.8454,1.1207;2.1752,2.3002,.0933;-1.072,-.3337,1.7095;2.4593,-.7319,-2.1099;2.3421,.234,-1.9857;2.4935,.0431,2.2374;3.0362,.1853,3.0226;2.8128,-1.0629,-1.2585;2.3535,.9363,1.8282;2.0586,2.4283,1.0572;1.1034,2.6229,1.1571;-1.6835,.3318,1.3104;-2.6016,.0537,1.5208;-.5865,2.5522,-1.686;-1.0217,1.6725,-1.716;-.6607,2.8082,-.7453;-4.3484,-.3969,1.5457;-4.4485,-.5737,.5827;-4.4569,-1.256,1.9719;-1.7926,.05,-1.4235;-1.1718,-.6579,-1.7049;-1.6929,.1088,-.4444;.8449,-3.1936,.2688;.4693,-2.8341,-.5598;1.7564,-2.8398,.2837;3.2738,-1.7814,.351;3.0916,-1.1243,1.0619;4.1775,-2.089,.4912;.121,-1.4352,2.3242;.3006,-2.0833,1.6088;.9405,-.9013,2.3724;-4.4337,-.7169,-1.2075;-3.4892,-.5011,-1.3847;-4.5375,-1.6386,-1.4739;2.0683,1.9869,-1.713;2.535,2.5924,-2.3021;1.1069,2.2131,-1.7928;.0258,-1.9072,-2.1002;.9102,-1.4669,-2.1901;-1.1216,1.9704,1.2878;-.1035,-2.4168,-2.9097;-1.1615,3.4849,1.6737; 0.3484645 0.2470630 0.2279423 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= 1.21D-04 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= 860 860 860 860 860 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75585108001 -1070.78176780830 -0.025916728293 -1070.78186920131 -0.000101393009 -1070.78188754870 -0.000018347386 -1070.78189744207 -0.000009893375 -1070.78189751930 -0.000000077228 -1070.78189754040 -0.000000021103 -1070.78189754088 -0.000000000472 -1070.78189754 8 1.066999921559e+03 -5.062820972198e+03 1.659674039179e+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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1.90717 1.91635 1.94406 1.97042 1.97459 2.00711 2.01657 2.06387 2.07372 2.09496 2.11732 2.13073 2.14588 2.16566 2.17728 2.18438 2.20289 2.20588 2.21402 2.22719 2.23350 2.25479 2.26698 2.26981 2.29192 2.29553 2.33745 2.35953 2.37881 2.38099 2.40789 2.43076 2.70282 2.71938 2.73966 2.74330 2.74870 2.76046 2.76540 2.76829 2.78174 2.79454 2.79957 2.80072 2.80680 2.81605 2.82613 2.84401 2.85633 2.88395 2.89859 2.90647 2.92372 2.94678 2.95975 2.97056 2.98670 3.00510 3.02233 3.03780 3.07170 3.10672 3.11796 3.13557 3.14268 3.14831 3.16668 3.17598 3.18965 3.19039 3.21840 3.23219 3.24081 3.24356 3.25410 3.25738 3.26165 3.27390 3.28575 3.29305 3.31285 3.32212 3.32648 3.32913 3.33846 3.34178 3.35231 3.36561 3.37106 3.37618 3.38284 3.38994 3.39826 3.40865 3.41654 3.41735 3.42518 3.42845 3.43508 3.44005 3.44574 3.45028 3.45728 3.46916 3.46953 3.48082 3.49070 3.49586 3.49876 3.50357 3.51100 3.51740 3.52174 3.53672 3.54034 3.54862 3.54891 3.55695 3.56347 3.57308 3.57333 3.58680 3.59366 3.61302 3.61438 3.62160 3.63178 3.63548 3.66344 3.73954 3.79440 3.81171 3.81871 3.82469 3.83278 3.83931 3.86598 3.91772 3.93793 3.96301 3.97719 3.98154 3.98366 4.00147 4.01585 4.03375 4.03930 4.04901 4.06348 4.06754 4.07654 4.11987 4.12346 4.13495 4.14136 4.14277 4.15638 4.16449 4.16991 4.17950 4.18827 4.19402 4.20838 4.21317 4.22408 4.23331 4.25137 4.26109 4.26917 4.28681 4.31486 4.31797 4.32896 4.33516 4.34550 4.34805 4.35954 4.36389 4.36963 4.37898 4.38906 4.39979 4.41869 4.42670 4.45624 4.47117 4.63989 4.64594 4.64897 4.65388 4.65759 4.65969 4.66849 4.72573 4.73813 4.75698 4.76895 4.77620 4.78774 4.80016 4.84009 4.84941 4.85686 4.85946 4.87390 4.88211 4.88343 4.89504 4.90746 4.91167 4.91641 4.92400 4.94575 4.97432 5.02442 5.02740 5.03207 5.04667 5.05683 5.07255 5.07352 5.09242 5.14636 5.15224 5.16096 5.17125 5.18089 5.18973 5.19279 5.20092 5.20509 5.22353 5.23693 5.23870 5.24700 5.25886 5.26850 5.26958 5.27752 5.28151 5.28598 5.29367 5.29486 5.30488 5.30517 5.31166 5.32859 5.33355 5.33997 5.34090 5.35499 5.36589 5.37330 5.37782 5.38191 5.38634 5.39391 5.40121 5.40687 5.41075 5.41829 5.42263 5.42939 5.43049 5.43858 5.44585 5.44707 5.45322 5.45604 5.46062 5.46999 5.47914 5.48127 5.48363 5.48916 5.50371 5.50851 5.51692 5.52844 5.55418 5.56851 5.57093 5.57431 5.57819 5.58364 5.58531 5.58827 5.59035 5.59112 5.59513 5.59694 5.60277 5.60746 5.61029 5.61660 5.62234 5.63456 5.64966 5.65885 5.67138 5.67364 5.69084 5.69623 5.71855 5.72276 5.73568 5.74497 5.74674 5.74862 5.76216 5.76467 5.78400 5.79627 5.80808 5.82513 5.85472 5.89289 5.89930 5.91913 5.93026 5.94489 5.95601 5.96801 5.99362 6.00703 6.01554 6.94152 6.94430 6.95087 6.95861 6.96661 6.97540 6.98512 6.98759 6.99445 6.99766 7.00748 7.01223 7.01843 7.02205 7.02363 7.03732 7.04624 7.05165 7.06081 7.07466 7.07978 7.09510 7.10590 7.11037 7.13874 7.14996 7.16519 7.18893 14.36515 14.37226 14.37513 14.37956 14.38726 14.38981 14.39091 14.39254 14.39455 14.39742 14.39771 14.39989 14.40356 14.40575 14.41169 14.41362 14.41950 14.42204 14.42742 14.42947 14.43186 14.43959 14.44023 14.44730 14.44902 14.45036 14.45547 14.46058 14.46668 14.46934 14.47320 14.47684 14.48188 14.48906 14.49546 14.50119 14.50428 14.51340 14.52176 14.52915 14.54399 14.56489 14.67072 14.67231 14.67381 14.67536 14.67582 14.67793 14.68258 14.68953 14.69258 14.69683 14.70209 14.70509 14.72012 14.75730 15.05172 15.05302 15.05464 15.05811 15.06352 15.06621 15.06675 15.06763 15.07386 15.07576 15.08122 15.08211 15.08743 15.09231 50.00878 50.01265 50.02350 50.02735 50.03085 50.03273 50.04839 50.05677 50.06277 50.07348 50.09875 50.11127 50.12031 50.15736 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 -0.764272 0.436958 0.499314 -0.926605 0.471332 -0.822950 0.303677 0.449674 0.521048 -0.878265 0.427685 -0.981216 0.480420 -0.847174 0.440605 0.392440 -0.775254 0.490500 0.282226 -1.038120 0.496905 0.572033 -0.835655 0.421099 0.405085 -0.765330 0.475536 0.309820 -0.903853 0.445590 0.444354 -0.784174 0.496290 0.283845 -0.808383 0.301499 0.502348 -0.829929 0.521455 0.471791 0.302193 0.315456 -0.00000 4.5641 -1.0975 0.5569 4.7271 -86.7749 -96.8912 -91.5282 11.7684 4.6004 12.2291 4.9566 -5.1598 0.2032 11.7684 4.6004 12.2291 157.0625 46.6275 -0.9267 -34.4330 -95.0260 52.4306 27.5274 -4.0547 -18.9824 -46.4985 -3283.3473 -2064.9841 -1440.7660 166.7261 129.4480 28.3116 155.9931 96.9210 123.3916 -643.5395 -741.0476 -496.0569 -105.1728 -110.7661 112.5777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF312 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7818975 RMSD=6.416e-09 Dipole=-0.0789263,1.8576409,0.0416134 Quadrupole=-7.0816832,0.6075464,6.4741367,8.7243331,-4.9149969,-6.2120382 PG=C01 [X(H28O14)] 0 1.8201755922 -1.0550753702 -2.3433625553 0 2.4370814944 1.7255407686 -1.1230931824 0 -1.281465574 -0.7622313289 -1.4010701849 0 0.857631517 2.3026432458 2.238553128 0 1.6135736539 2.024166785 1.6790932611 0 -0.409939093 2.7088439632 -1.9719794279 0 -0.5194040153 3.3051152559 -2.7227791451 0 0.2669331976 2.8099382313 1.6443785652 0 0.5168854061 2.3581831913 -2.0255818592 0 2.0908696516 1.7026207749 -2.0389037416 0 2.0055040395 0.7466005577 -2.2365635232 0 -0.6598909007 -1.5293531007 -1.367719497 0 -1.196381636 -2.3484537705 -1.4438191145 0 2.8471368292 -1.2264421526 0.281910735 0 2.0026787499 -1.491654763 0.7069499867 0 2.6314762942 -1.2344947624 -0.6717906021 0 -1.980934355 -3.9659916605 -1.2921698103 0 -1.7248204388 -4.145270831 -0.3589353502 0 -2.9402706451 -3.8620863124 -1.2743955875 0 0.2962983997 -1.9082918354 1.1833668449 0 -0.0553079928 -1.2050072771 1.7728439338 0 -0.0693611857 -1.7057064284 0.2904280735 0 -2.6953462909 1.4663719152 1.237793967 0 -2.0949187185 0.9350017356 1.79821628 0 -2.1955876392 2.2917570114 1.0790521137 0 -0.9756706683 3.5838635697 0.5598597981 0 -0.7643950101 3.36892728 -0.3779357966 0 -1.1071033997 4.5390702849 0.596053571 0 -2.250187096 0.6786159264 -1.4121111123 0 -2.4522648972 0.8889603813 -0.4745019085 0 -1.6293424024 1.3848484759 -1.6855787079 0 -1.0440287156 -4.3169757551 1.2940246245 0 -0.5706350971 -3.4566516591 1.3701487293 0 -1.7464551751 -4.2790923529 1.9547210642 0 2.9509469136 1.4648000714 0.62053809 0 3.8419822868 1.737942176 0.8716672863 0 2.9721095532 0.4755954381 0.5673396817 0 -0.6987724606 0.1476507373 2.725349198 0 -0.0830842225 0.9181766854 2.6188888412 0 0.8937996251 -1.287495865 -2.0949266174 0 -0.8063790114 0.0198077136 3.6760265996 0 2.0250345217 -1.561122127 -3.1387119783