Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF128 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:2.0469,2.7293,1.3052;.5872,2.3966,2.2526;.4498,-1.8959,-3.0588;1.8088,-3.3281,.0883;1.0721,-3.4615,.7229;2.1423,-.5885,.7107;2.1927,-1.5408,.5099;2.4526,-4.0137,.2919;1.6609,-.2071,-.0541;-.2206,2.1429,2.7504;-.2091,1.1707,2.7289;.6727,-1.0562,-3.5306;-.1235,-.8386,-4.0246;-.1761,-.7079,2.1926;.705,-.6366,1.7588;-.7971,-.4933,1.4619;.5921,.4432,-1.3044;.7444,1.4021,-1.4328;.6571,-.009,-2.1784;-1.7263,-.0359,-.0117;-2.0457,.8338,.2985;-.922,.1613,-.5456;-.3906,-3.3912,1.7079;-.4684,-3.9346,2.4982;-.3377,-2.4601,2.0203;-2.1926,2.5182,.9975;-1.4751,2.4331,1.68;-2.9973,2.7209,1.4855;-1.427,4.264,-.9265;-1.9254,3.9921,-1.7038;-1.7603,3.6832,-.2061;-2.1268,-2.8061,-.4957;-1.6595,-3.1227,.2951;-2.1355,-1.8409,-.3829;.0686,-3.2946,-2.1579;.7557,-3.3638,-1.4717;-.7458,-3.1045,-1.6479;.9753,3.1362,-1.2125;1.4855,3.611,-1.8764;1.708,2.9229,.4077;.1013,3.5986,-1.1492;2.3978,1.8349,1.2371; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520740/Gau-1755691.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520740/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF128/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 CONF128 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 5 6 6 6 9 10 10 12 12 14 14 14 16 17 17 17 18 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 38 2 40 42 10 12 35 5 7 8 36 23 7 9 15 17 11 27 13 19 15 16 25 20 18 19 22 38 21 22 34 26 24 25 33 27 28 31 30 31 41 33 34 37 36 37 39 40 41 1.7718 0.9787 0.9631 0.9822 0.9886 1.7068 0.9814 1.8761 0.9622 1.8826 1.7648 0.9745 0.9808 1.7795 1.7688 0.9725 1.6745 0.962 1.7104 0.9847 0.9826 1.768 1.8011 0.9794 0.9861 1.7169 1.7632 0.977 0.9853 1.8877 1.8296 0.9623 0.9835 1.9179 0.9939 0.9627 1.7299 0.9625 0.9835 1.6817 0.9716 0.9718 1.8232 0.9736 0.9795 0.9626 1.7909 0.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 40 5 5 5 7 7 8 7 7 9 2 2 11 3 3 13 15 15 16 9 9 9 18 18 19 16 16 16 21 21 22 5 5 5 24 24 25 21 21 21 27 27 28 30 30 31 33 33 34 23 3 3 36 18 18 18 39 39 40 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 38 38 38 40 42 42 7 8 36 8 36 36 9 15 15 11 27 27 13 19 19 16 25 25 18 19 22 19 22 22 21 22 34 22 34 34 24 25 33 25 33 33 27 28 31 28 31 31 31 41 41 34 37 37 32 36 37 37 39 40 41 40 41 41 104.0151 99.4151 104.1792 97.921 105.5827 96.5074 119.6252 108.5838 122.4176 104.1635 97.8611 94.2089 103.7224 104.3195 99.671 104.5145 98.0845 105.0643 102.8351 96.3547 94.9538 111.0221 114.7168 99.2137 108.8142 110.8376 111.9936 97.7548 94.1927 91.7129 105.117 147.4226 105.1772 120.1936 99.8128 98.2074 106.1473 129.0912 97.8784 97.2101 117.0416 109.5195 105.8606 110.7948 114.8236 104.4306 104.5884 99.8656 103.5034 95.5495 104.0477 164.4536 105.8166 107.5448 103.5088 117.9245 92.8377 110.5812 117.764 106.3452 111.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 1 12 4 4 6 6 14 17 12 20 17 14 10 26 20 4 32 1 29 1 12 4 4 6 6 14 17 12 20 17 14 10 26 20 4 32 1 29 2 3 5 7 9 15 16 18 19 21 22 25 27 31 34 36 37 40 41 2 3 5 7 9 15 16 18 19 21 22 25 27 31 34 36 37 40 41 10 35 23 6 17 14 20 38 17 26 20 23 26 29 32 35 35 38 38 10 35 23 6 17 14 20 38 17 26 20 23 26 29 32 35 35 38 38 3 1 1 3 1 2 1 2 4 11 2 3 3 1 3 16 1 4 2 3 1 1 3 1 2 1 2 4 11 2 3 3 1 3 16 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6768 171.1917 172.3618 180.1242 183.7528 173.8262 165.2201 170.9166 167.986 175.5877 166.9222 174.2939 175.017 174.2871 168.4555 177.1117 175.558 175.1191 178.0194 179.4632 171.566 166.5941 187.8302 170.4731 174.5622 180.2436 186.0154 171.1221 185.659 179.9228 178.3791 174.638 167.2691 183.9862 172.6724 176.2149 176.7008 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 40 40 42 42 2 2 2 42 42 42 5 5 8 8 36 36 7 7 7 8 8 8 36 36 36 5 5 7 7 8 8 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 3 3 3 13 13 13 13 13 19 19 15 15 15 25 25 25 15 15 15 16 16 16 9 9 9 18 18 18 19 19 19 9 9 9 19 19 19 22 22 22 16 16 16 22 22 22 34 34 34 16 16 21 21 22 22 5 24 25 21 21 27 27 28 28 30 30 30 31 31 31 34 37 33 33 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 38 38 38 38 38 38 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 17 17 17 17 17 17 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 29 29 29 29 29 29 38 38 38 38 38 38 33 33 35 35 35 35 11 27 11 27 18 39 41 18 39 41 9 15 9 15 9 15 24 25 33 24 25 33 24 25 33 3 37 3 37 3 37 16 25 16 25 18 19 22 18 19 22 21 28 31 21 28 31 9 18 22 9 18 22 36 37 36 37 21 22 34 21 22 34 5 24 33 5 24 33 16 21 34 16 21 34 16 21 34 39 40 41 39 40 41 39 40 41 27 28 31 27 28 31 27 28 31 33 37 33 37 33 37 32 32 32 30 41 30 41 30 41 18 39 40 18 39 40 23 23 3 36 3 36 98.1939 -4.8543 -8.6207 -111.6689 -76.4591 160.1508 36.0686 25.9063 -97.4838 138.434 -100.3477 -6.0221 147.3284 -118.346 -2.3263 91.9993 -114.358 0.7688 99.4115 9.8684 124.9952 -136.3621 136.8832 -107.99 -9.3472 129.2698 18.967 30.0363 -80.2665 -119.0076 130.6895 -94.61 0.8729 9.8044 105.2874 -157.4344 -31.4267 86.9568 104.6528 -129.3394 -10.956 87.83 -152.1335 -24.7886 -18.4323 101.6042 -131.0509 54.5255 -177.5786 -53.1179 160.8974 -71.2067 53.254 -163.6313 -54.0904 -56.2036 53.3373 -110.8254 -5.3357 99.9241 151.8584 -102.6519 2.6079 -6.3634 119.6221 -104.7927 96.6281 -137.3863 -1.8012 8.3724 106.3383 -83.3062 -107.4151 -9.4492 160.9063 129.0297 -133.0045 37.351 105.0298 -17.2746 -129.0401 -24.2561 -146.5604 101.6741 -150.7039 86.9918 -24.7737 16.5607 -93.892 129.6753 -77.8791 171.6683 35.2356 113.6498 3.1971 -133.2356 1.4474 -95.2601 -100.9945 162.298 95.2905 -1.417 -47.2134 172.2653 53.9609 49.5294 -57.0529 154.1749 47.5927 -84.8744 168.5433 -54.9159 75.163 -154.4827 52.3531 -177.5679 -47.2137 -50.5636 55.3471 -127.6278 -17.22 -22.9054 87.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1283.5903809056 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= 1.56D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 39 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00075 0.00211 0.00307 0.00344 0.00376 0.00394 0.00415 0.00457 0.00468 0.00496 0.00512 0.00595 0.00649 0.00793 0.00863 0.00953 0.01090 0.01194 0.01294 0.01357 0.01444 0.01647 0.01877 0.01985 0.02169 0.02331 0.02568 0.02711 0.02841 0.02957 0.02977 0.03149 0.03326 0.03465 0.03567 0.03796 0.03994 0.04019 0.04087 0.04245 0.04343 0.04505 0.04581 0.04617 0.04722 0.04760 0.04871 0.04898 0.04946 0.05124 0.05211 0.05274 0.05416 0.05438 0.05488 0.05612 0.05703 0.05770 0.05852 0.05891 0.06066 0.06130 0.06258 0.06332 0.06406 0.06510 0.06615 0.06678 0.06761 0.06769 0.06993 0.07135 0.07150 0.07276 0.07334 0.07444 0.07635 0.07712 0.07940 0.08047 0.08175 0.08547 0.08687 0.09021 0.09214 0.09867 0.10512 0.11221 0.11591 0.12798 0.37145 0.38602 0.40712 0.44321 0.45892 0.46688 0.47704 0.48008 0.48038 0.48608 0.48750 0.49289 0.49373 0.49843 0.49990 0.50382 0.50840 0.51112 0.51668 0.51840 0.53417 0.54831 0.54921 0.54937 0.54970 0.55001 0.55058 0.59862 1.10496 -4.40865581e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.42687 1.85170 1.83650 1.85828 1.86787 3.29340 1.85710 3.47612 1.82356 3.53420 3.40269 1.84906 1.86121 3.41594 3.33081 1.84840 3.27913 1.82348 3.37022 1.86153 1.85653 3.35284 3.49375 1.85193 1.85687 3.33023 3.40111 1.84926 1.86003 3.51346 3.48680 1.82356 1.86380 3.55577 1.87255 1.82411 3.33387 1.82395 1.86071 3.28738 1.84523 1.84426 3.45479 1.84691 1.85573 1.82321 3.43232 1.86717 1.81394 1.73250 1.82476 1.76623 1.85487 1.71514 2.16796 1.74198 2.13568 1.83688 1.70133 1.66733 1.79665 1.86764 1.71059 1.83677 1.66370 1.94207 1.79198 1.67494 1.74144 1.87555 1.96426 1.69328 1.89514 2.00523 2.01928 1.66763 1.66447 1.40353 1.83585 2.60991 1.83699 2.16117 1.76355 1.73057 1.85836 2.21491 1.61211 1.71413 2.11904 1.84234 1.85189 1.88864 2.01441 1.83571 1.89280 1.81441 1.82098 1.65951 1.83858 2.90137 1.92785 1.90898 1.81025 2.12693 1.53170 1.84699 2.10100 1.85940 1.97586 3.00564 3.06654 2.94379 3.03999 3.01943 3.20787 2.96752 2.86563 2.90820 2.95261 3.09285 2.86935 3.00582 3.04863 2.99777 2.94821 3.09500 3.09527 3.04529 3.04622 3.15475 2.93980 2.90711 3.24298 2.97312 3.07088 3.16842 3.24393 2.97191 3.25114 3.14789 3.10773 3.12804 3.05683 3.24235 3.01736 3.07431 3.06546 1.82718 0.07008 -0.03553 -1.79262 -1.46672 2.61895 0.37874 0.32323 -1.87428 2.16869 -1.75920 -0.09036 2.46470 -2.14965 -0.02486 1.64398 -2.12077 -0.05363 1.57053 0.17960 2.24675 -2.41229 2.41716 -1.79889 -0.17473 2.36291 0.37466 0.58141 -1.40685 -1.93616 2.35877 -1.74378 0.00837 0.10011 1.85226 -2.66148 -0.55930 1.56663 1.90217 -2.27884 -0.15290 1.45770 -2.64113 -0.42074 -0.37867 1.80568 -2.25711 0.89691 2.99559 -0.92369 2.75952 -1.42498 0.93893 -3.05075 -1.08386 -1.07224 0.89466 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3.55555 1.87254 1.82411 3.33403 1.82395 1.86070 3.28742 1.84524 1.84426 3.45484 1.84692 1.85573 1.82320 3.43245 1.86716 1.81393 1.73253 1.82477 1.76624 1.85487 1.71518 2.16795 1.74207 2.13559 1.83686 1.70127 1.66734 1.79666 1.86766 1.71058 1.83680 1.66370 1.94210 1.79199 1.67492 1.74138 1.87550 1.96436 1.69332 1.89508 2.00522 2.01927 1.66768 1.66446 1.40351 1.83583 2.60984 1.83708 2.16114 1.76354 1.73059 1.85836 2.21489 1.61217 1.71411 2.11907 1.84221 1.85185 1.88869 2.01450 1.83571 1.89274 1.81442 1.82097 1.65959 1.83864 2.90141 1.92791 1.90895 1.81024 2.12691 1.53159 1.84692 2.10100 1.85945 1.97600 3.00560 3.06648 2.94377 3.03992 3.01947 3.20784 2.96749 2.86571 2.90815 2.95255 3.09288 2.86932 3.00586 3.04865 2.99760 2.94824 3.09500 3.09536 3.04523 3.04619 3.15477 2.93972 2.90715 3.24302 2.97310 3.07092 3.16843 3.24390 2.97192 3.25115 3.14793 3.10773 3.12811 3.05679 3.24228 3.01722 3.07431 3.06546 1.82715 0.07008 -0.03556 -1.79264 -1.46674 2.61901 0.37861 0.32325 -1.87418 2.16861 -1.75928 -0.09044 2.46459 -2.14976 -0.02489 1.64395 -2.12075 -0.05362 1.57059 0.17963 2.24676 -2.41222 2.41710 -1.79896 -0.17475 2.36296 0.37472 0.58143 -1.40681 -1.93610 2.35885 -1.74371 0.00837 0.10015 1.85223 -2.66153 -0.55938 1.56659 1.90219 -2.27884 -0.15287 1.45769 -2.64112 -0.42062 -0.37870 1.80568 -2.25701 0.89699 2.99563 -0.92368 2.75964 -1.42490 0.93897 -3.05076 -1.08387 -1.07221 0.89468 -1.93612 -0.09577 1.73951 2.64270 -1.80013 0.03514 -0.07118 2.22739 -1.79650 1.72763 -2.25699 0.00231 0.15136 1.82999 -1.25249 -1.80390 -0.12527 3.07544 2.21140 -2.39316 0.80755 1.86204 -0.28994 -2.24985 -0.30042 -2.45239 1.87088 -2.65122 1.47999 -0.47992 0.31722 -1.66009 2.23712 -1.34841 2.95746 0.57148 1.48090 -0.49642 -2.88240 0.01363 -1.68826 -1.41599 -3.11788 1.64226 -0.05963 -0.80062 2.93958 0.97241 0.96630 -1.01099 2.77305 0.79576 -1.44160 2.86430 -1.02470 1.27362 -2.63535 0.90605 -3.07882 -0.70460 -0.93135 0.94098 -2.35291 -0.31704 -0.50901 1.52686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000513 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.797429e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 5 6 6 6 9 10 10 12 12 14 14 14 16 17 17 17 18 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 38 2 40 42 10 12 35 5 7 8 36 23 7 9 15 17 11 27 13 19 15 16 25 20 18 19 22 38 21 22 34 26 24 25 33 27 28 31 30 31 41 33 34 37 36 37 39 40 41 1.8134 0.9799 0.9718 0.9834 0.9884 1.7428 0.9827 1.8395 0.965 1.8702 1.8006 0.9785 0.9849 1.8076 1.7626 0.9781 1.7352 0.9649 1.7834 0.9851 0.9824 1.7742 1.8488 0.98 0.9826 1.7623 1.7998 0.9786 0.9843 1.8592 1.8451 0.965 0.9863 1.8816 0.9909 0.9653 1.7642 0.9652 0.9846 1.7396 0.9765 0.9759 1.8282 0.9773 0.982 0.9648 1.8163 0.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 40 5 5 5 7 7 8 7 7 9 2 2 11 3 3 13 15 15 16 9 9 9 18 18 19 16 16 16 21 21 22 5 5 5 24 24 25 21 21 21 27 27 28 30 30 31 33 33 34 23 3 3 36 18 18 18 39 39 40 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 38 38 38 40 42 42 7 8 36 8 36 36 9 15 15 11 27 27 13 19 19 16 25 25 18 19 22 19 22 22 21 22 34 22 34 34 24 25 33 25 33 33 27 28 31 28 31 31 31 41 41 34 37 37 32 36 37 37 39 40 41 40 41 41 103.931 99.2651 104.551 101.1976 106.2762 98.2704 124.2152 99.8084 122.3652 105.2456 97.4789 95.5308 102.9403 107.0079 98.0098 105.239 95.3233 111.2725 102.6729 95.967 99.7773 107.4611 112.5438 97.018 108.5833 114.8911 115.6962 95.548 95.3669 80.4161 105.1866 149.5365 105.2518 123.8256 101.0441 99.1542 106.4763 126.9049 92.3671 98.2125 121.412 105.5584 106.1053 108.2111 115.4169 105.1786 108.4497 103.9583 104.3347 95.0828 105.3431 166.2364 110.4574 109.3766 103.7195 121.8643 87.76 105.8246 120.3783 106.5359 113.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 12 4 4 6 6 14 17 12 20 17 14 10 26 20 4 32 1 29 1 12 4 4 6 6 14 17 12 20 17 14 10 26 20 4 32 1 2 3 5 7 9 15 16 18 19 21 22 25 27 31 34 36 37 40 41 2 3 5 7 9 15 16 18 19 21 22 25 27 31 34 36 37 40 10 35 23 6 17 14 20 38 17 26 20 23 26 29 32 35 35 38 38 10 35 23 6 17 14 20 38 17 26 20 23 26 29 32 35 35 38 3 1 1 3 1 2 1 2 4 11 2 3 3 1 3 16 1 4 2 3 1 1 3 1 2 1 2 4 11 2 3 3 1 3 16 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 -2 172.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7 168.6668 174.1785 173.0009 183.7974 170.0264 164.1883 166.6276 169.1719 177.2072 164.4018 172.2206 174.6736 171.7594 168.9201 177.3307 177.3458 174.4822 174.5355 180.7536 168.4384 166.5651 185.809 170.3471 175.9483 181.5371 185.8635 170.278 186.2767 180.3606 178.06 179.2235 175.1436 185.7727 172.8819 176.1449 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 40 40 42 42 2 2 2 42 42 42 5 5 8 8 36 36 7 7 7 8 8 8 36 36 36 5 5 7 7 8 8 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 3 3 3 13 13 13 13 13 19 19 15 15 15 25 25 25 15 15 15 16 16 16 9 9 9 18 18 18 19 19 19 9 9 9 19 19 19 22 22 22 16 16 16 22 22 22 34 34 34 16 16 21 21 22 22 5 24 25 21 21 27 27 28 28 30 30 30 31 31 31 34 37 33 33 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 10 10 10 10 38 38 38 38 38 38 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 17 17 17 17 17 17 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 29 29 29 29 29 29 38 38 38 38 38 38 33 33 35 35 35 11 27 11 27 18 39 41 18 39 41 9 15 9 15 9 15 24 25 33 24 25 33 24 25 33 3 37 3 37 3 37 16 25 16 25 18 19 22 18 19 22 21 28 31 21 28 31 9 18 22 9 18 22 36 37 36 37 21 22 34 21 22 34 5 24 33 5 24 33 16 21 34 16 21 34 16 21 34 39 40 41 39 40 41 39 40 41 27 28 31 27 28 31 27 28 31 33 37 33 37 33 37 32 32 32 30 41 30 41 30 41 18 39 40 18 39 40 23 23 3 36 3 104.6894 4.0152 -2.0354 -102.7096 -84.0369 150.0548 21.7002 18.5199 -107.3884 124.2569 -100.7947 -5.1775 141.2167 -123.1661 -1.4241 94.1931 -121.511 -3.0726 89.9845 10.2906 128.729 -138.2139 138.493 -103.0685 -10.0115 135.3849 21.4663 33.3123 -80.6063 -110.9337 135.1477 -99.9112 0.4795 5.7358 106.1265 -152.4918 -32.0457 89.7611 108.9862 -130.5677 -8.7608 83.52 -151.3256 -24.1068 -21.6964 103.458 -129.3231 51.3891 171.6345 -52.9234 158.1091 -81.6455 53.7966 -174.7952 -62.1004 -61.4347 51.26 -110.9311 -5.4855 99.6626 151.4148 -103.1396 2.0085 -4.0781 127.6213 -102.9302 98.9858 -129.3148 0.1336 8.6746 104.8497 -71.7615 -103.3559 -7.1808 176.208 126.6983 -137.1266 46.2623 106.6913 -16.6124 -128.9003 -17.2048 -140.5085 107.2035 -151.9011 84.7951 -27.4928 18.1734 -95.1218 128.174 -77.2608 169.444 32.7398 84.8444 -28.4508 -165.155 0.7827 -96.7245 -81.1242 -178.6314 94.0971 -3.41 -45.8764 168.4188 55.711 55.3745 -57.9186 158.8961 45.6029 -82.5877 164.1191 -58.7136 72.972 -151.0049 51.9114 -176.4029 -40.3799 -53.3524 53.9196 -134.8129 -18.1682 -29.1658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0450095476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0469,2.7293,1.3052;.5872,2.3966,2.2526;.4498,-1.8959,-3.0588;1.8088,-3.3281,.0883;1.0721,-3.4615,.7229;2.1423,-.5885,.7107;2.1927,-1.5408,.5098;2.4526,-4.0137,.2919;1.6609,-.2071,-.0541;-.2206,2.1429,2.7504;-.2091,1.1707,2.7289;.6727,-1.0563,-3.5306;-.1235,-.8386,-4.0246;-.1761,-.7079,2.1925;.705,-.6366,1.7588;-.7971,-.4932,1.4619;.5921,.4432,-1.3044;.7444,1.4021,-1.4328;.6571,-.009,-2.1784;-1.7263,-.0359,-.0117;-2.0457,.8338,.2985;-.922,.1614,-.5456;-.3906,-3.3912,1.7079;-.4684,-3.9346,2.4982;-.3377,-2.4601,2.0203;-2.1926,2.5182,.9975;-1.4751,2.4331,1.68;-2.9973,2.7209,1.4855;-1.427,4.264,-.9265;-1.9254,3.9921,-1.7038;-1.7603,3.6832,-.2061;-2.1268,-2.8061,-.4957;-1.6595,-3.1227,.2951;-2.1355,-1.8409,-.3828;.0686,-3.2946,-2.1579;.7557,-3.3638,-1.4717;-.7457,-3.1045,-1.6479;.9753,3.1362,-1.2125;1.4855,3.611,-1.8764;1.708,2.9229,.4077;.1013,3.5986,-1.1492;2.3978,1.8349,1.2371; 0.000000 1.771753 0.000000 6.556456 6.830415 0.000000 6.183016 6.240901 3.715169 0.000000 6.294055 6.073914 4.139968 0.981405 0.000000 3.372009 3.702284 4.333819 2.829114 3.065839 0.000000 4.345934 4.595401 3.987309 1.876088 2.233904 0.974485 0.000000 6.830729 6.958144 4.441094 0.962238 1.548036 3.464580 2.496069 0.000000 3.258731 3.640498 3.653302 3.127727 3.397235 0.980798 1.542505 3.903352 0.000000 2.752141 0.982206 7.106892 6.413829 6.098453 4.147835 4.941007 7.147980 4.114394 0.000000 3.089569 1.537416 6.582905 5.593165 5.207927 3.563254 4.247877 6.316713 3.624934 0.972494 0.000000 6.293165 6.736081 0.988563 4.421407 4.902740 4.512931 4.343988 5.150336 3.712636 7.105217 6.702076 0.000000 6.771129 7.097548 1.542527 5.181513 5.554091 5.255403 5.139972 5.945586 4.398664 7.402736 7.046591 0.962001 0.000000 4.188541 3.197570 5.420266 3.902930 3.361537 2.754122 3.022633 4.631451 2.944985 2.905253 1.953983 5.796235 6.218779 0.000000 3.651778 3.075383 4.985955 3.354553 3.031156 1.779472 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0.4083256 0.2399135 0.2166987 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.70D-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= 487 483 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 -1.20789013e-01 1.93079460e-01 -6.58508267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000046610 0.001815995 0.002083543 0.001875428 0.001009749 -0.000498640 -0.000371834 -0.001585723 0.000667935 0.000361035 0.002365075 -0.002350448 -0.001989013 -0.000639488 0.001723529 0.002378428 0.001840043 0.002435414 -0.000093167 -0.002739357 -0.000746471 0.002256141 -0.002026257 0.000006827 -0.001252507 0.001284022 -0.002035516 -0.000796673 0.001669029 0.002042022 0.000062017 -0.004201897 -0.000016205 0.002508705 0.000324822 -0.001115945 -0.002386615 0.001039002 -0.002685107 -0.000478113 0.000722378 0.002027183 0.001017030 0.000174925 0.000217335 -0.001243176 0.000161341 -0.001050102 0.000676564 -0.000949462 0.001188566 0.000451450 0.001415575 0.000052982 0.000085540 0.000597003 0.000084355 -0.002344140 -0.002771352 0.000042474 -0.000629546 0.001715897 0.000222434 0.001304180 0.000531875 -0.000589355 -0.000771952 -0.001018163 -0.003023298 -0.000363323 -0.001914082 0.002150055 -0.000030353 0.002525114 0.001071189 -0.000118133 -0.000249310 -0.001302344 -0.000029766 0.000090993 0.000436875 -0.002520831 0.000674683 0.001104873 0.000709231 0.002326681 0.000102157 -0.001810744 0.000260867 -0.002905545 -0.000869252 -0.001768629 0.002036980 -0.001497299 -0.001610449 -0.002736217 0.002231777 -0.001697312 0.003408307 0.000012046 0.004159855 0.000713925 -0.000044954 -0.000880486 -0.002409137 0.002933602 -0.000607381 0.002551242 -0.002358460 0.000182606 0.000988482 0.001015171 -0.000811439 0.001034130 0.001562898 0.001238649 -0.001533602 -0.001210924 0.000679784 -0.003165239 -0.000043331 0.000508571 -0.000174634 0.001766253 -0.003843747 -0.000055008 0.004201897 0.001626738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74458276939 -1070.74458287488 -0.000000105496 -1070.74458287521 -0.000000000323 -1070.74458287607 -0.000000000861 -1070.74458287611 -0.000000000044 -1070.74458288 5 1.067084021818e+03 -5.098284408235e+03 1.676757722451e+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) PT40907.900S Tue Nov 5 07:39:20 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 -0.708862 0.415711 0.426115 -0.740792 0.406586 -0.786300 0.407361 0.344094 0.370759 -0.799210 0.387991 -0.750573 0.310447 -0.816017 0.400133 0.399778 -0.879368 0.433244 0.463212 -0.862506 0.437453 0.408665 -0.771610 0.352103 0.419545 -0.768655 0.429736 0.340911 -0.714522 0.308418 0.411893 -0.714851 0.356921 0.374790 -0.732841 0.352880 0.368852 -0.783011 0.345173 0.398380 0.436078 0.321888 -0.00000 -19.13089 -19.13044 -19.12967 -19.12925 -19.12484 -19.12059 -19.11954 -19.11857 -19.11677 -19.11596 -19.11559 -19.11469 -19.11422 -19.11324 -1.03049 -1.02638 -1.02091 -1.01730 -1.01612 -1.01386 -1.00886 -1.00677 -1.00530 -1.00140 -0.99766 -0.99507 -0.99140 -0.98627 -0.54972 -0.54572 -0.54065 -0.53815 -0.53591 -0.53380 -0.53148 -0.53025 -0.52644 -0.52382 -0.52178 -0.51938 -0.51807 -0.51621 -0.44168 -0.43360 -0.43051 -0.42119 -0.41671 -0.41413 -0.40245 -0.40121 -0.39688 -0.39137 -0.38605 -0.37957 -0.37813 -0.36340 -0.33230 -0.33136 -0.32909 -0.32653 -0.32477 -0.32349 -0.32235 -0.32109 -0.31976 -0.31727 -0.31633 -0.31443 -0.31342 -0.31248 0.00005 0.02342 0.03771 0.04651 0.05642 0.06003 0.07778 0.07858 0.08499 0.09501 0.10057 0.10800 0.11126 0.11745 0.11795 0.12880 0.13279 0.13758 0.14048 0.14282 0.14577 0.15265 0.15772 0.15984 0.16520 0.17296 0.17559 0.18351 0.18454 0.18792 0.19179 0.19681 0.20091 0.20445 0.20919 0.21674 0.21942 0.22429 0.22822 0.23001 0.23562 0.23761 0.24020 0.24336 0.24710 0.25080 0.25582 0.26144 0.26160 0.26599 0.26689 0.27504 0.27653 0.27775 0.27934 0.28208 0.28653 0.29002 0.29142 0.29615 0.29825 0.30301 0.31072 0.31252 0.32472 0.32983 0.33314 0.35377 0.36853 0.38004 0.38867 0.40398 0.42660 0.44223 0.44976 0.45859 0.46462 0.47903 0.48587 0.49196 0.50735 0.51234 0.51435 0.51930 0.52734 0.53722 0.54161 0.54567 0.55206 0.56285 0.56546 0.56781 0.57797 0.57974 0.58903 0.59771 0.61222 0.61300 0.61909 0.62486 0.63405 0.63837 0.65473 0.66124 0.66443 0.67319 0.68741 0.69494 0.70348 0.71534 0.72218 0.72555 0.94107 0.94951 0.95406 0.96577 0.96895 0.98015 0.98298 0.98825 0.99150 1.00214 1.01082 1.02005 1.02474 1.03196 1.03549 1.04064 1.04784 1.04961 1.05748 1.06563 1.06815 1.07285 1.07713 1.07969 1.08224 1.08823 1.09521 1.10014 1.10298 1.10835 1.11868 1.12152 1.12609 1.12950 1.13337 1.14825 1.15916 1.16969 1.17088 1.19005 1.20124 1.21513 1.24385 1.24906 1.25916 1.26466 1.28025 1.28609 1.29558 1.29739 1.30402 1.30929 1.31632 1.32941 1.33739 1.34338 1.35093 1.35525 1.36191 1.36895 1.37413 1.38411 1.39203 1.40330 1.40544 1.41381 1.42193 1.42838 1.43377 1.44481 1.45434 1.46253 1.47073 1.48817 1.50108 1.50427 1.50965 1.52720 1.54040 1.55827 1.56923 1.57454 1.58014 1.59386 1.59908 1.60955 1.61409 1.62648 1.63431 1.63638 1.65305 1.65994 1.67257 1.67586 1.69369 1.69819 1.70291 1.72133 1.72942 1.73823 1.75336 1.76415 1.77135 1.78455 1.79386 1.80218 1.80828 1.82713 1.84076 1.84738 1.86749 1.91832 2.01996 2.03188 2.04393 2.04627 2.04761 2.05800 2.21535 2.22825 2.23402 2.24020 2.26239 2.28364 2.28864 2.29494 2.31855 2.32865 2.33814 2.34096 2.34893 2.37355 2.39225 2.39866 2.41371 2.42068 2.43387 2.45661 2.49274 2.50794 2.55311 2.56358 2.56468 2.57412 2.60161 2.61209 2.67452 2.68631 2.69057 2.70037 2.71149 2.72252 2.73296 2.73424 2.74948 2.76006 2.76374 2.76993 2.78865 2.80318 2.81593 2.83134 2.83865 2.85011 2.87318 2.88568 2.88894 2.90709 3.06864 3.07698 3.07801 3.08039 3.08812 3.09125 3.09916 3.10280 3.11238 3.11725 3.12137 3.12493 3.13535 3.13590 3.14204 3.14367 3.14582 3.14937 3.15652 3.16236 3.16365 3.16507 3.17061 3.17256 3.18067 3.19167 3.21016 3.21693 3.29358 3.30409 3.30647 3.31580 3.32126 3.33532 3.33735 3.34475 3.34837 3.36140 3.36362 3.37852 3.39909 3.41987 3.67781 3.68338 3.69726 3.70307 3.71152 3.71802 3.72642 3.73460 3.73631 3.76104 3.76805 3.77319 3.79053 3.84757 3.90422 3.90775 3.92144 3.92431 3.92897 3.93453 3.94102 3.94343 3.95323 3.97244 3.97770 3.99301 4.01085 4.03420 5.00585 5.01183 5.02154 5.02797 5.03094 5.03810 5.04265 5.04770 5.05158 5.06345 5.09001 5.09714 5.11394 5.22746 5.36307 5.38840 5.39313 5.41100 5.41780 5.43057 5.45572 5.46262 5.48026 5.48941 5.49800 5.51693 5.52638 5.57132 5.64878 5.65625 5.66338 5.67216 5.67655 5.68118 5.70207 5.72366 5.73103 5.74109 5.75062 5.76337 5.78182 5.80106 49.87873 49.88637 49.91242 49.92091 49.92448 49.92745 49.93483 49.94166 49.94282 49.95101 49.95555 49.96242 49.97525 49.99595 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 -0.752219 0.394887 0.418428 -0.740803 0.393696 -0.846035 0.455289 0.355634 0.377656 -0.779979 0.383748 -0.751407 0.316831 -0.789417 0.390503 0.385469 -0.845054 0.421233 0.446802 -0.834001 0.426894 0.398050 -0.765968 0.358436 0.415896 -0.753892 0.416031 0.342088 -0.723988 0.311930 0.411348 -0.746417 0.365625 0.386530 -0.741623 0.360602 0.370567 -0.774537 0.348353 0.398420 0.425375 0.369020 -0.00000 -4.90458077e-02 6.62905577e-02 -7.52926776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1247 0.1685 -1.9137 1.9252 -93.9330 -88.4762 -104.1877 -35.5453 31.8235 3.3015 1.5993 7.0561 -8.6554 -35.5453 31.8235 3.3015 62.7581 14.2863 -16.2519 -6.9836 -38.0790 30.7975 -18.9884 16.0847 -46.6004 -41.4415 -3864.7044 -1700.6285 -1398.3798 -451.1874 422.3735 -380.2515 -46.5263 319.2774 33.6534 -747.0870 -725.4955 -412.5086 92.8537 10.7746 -32.0358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7445829 3.832E-9 4.304E-6 -1.078719,3.1671715,-2.0884524,-18.1231568,-2.906872,-30.8983447 C01 [X(H28O14)] -0.7267035 -0.00967 -0.2133242 0.000001322 -0.000006046 0.000004080 -0.000000014 0.000000297 0.000004851 0.000000865 -0.000003491 0.000000401 -0.000001278 0.000003820 0.000001960 -0.000007123 -0.000003011 0.000003594 -0.000000468 0.000007526 0.000006613 -0.000004231 -0.000008110 0.000002313 -0.000000832 -0.000004474 0.000001004 0.000002924 -0.000002516 0.000002976 0.000000017 0.000005429 0.000000313 -0.000004100 -0.000002829 -0.000001214 0.000003592 0.000002706 0.000003054 0.000003981 0.000002249 -0.000004045 -0.000006403 0.000003244 0.000002166 0.000002813 -0.000005919 -0.000001727 -0.000002209 -0.000001317 -0.000001900 -0.000000891 -0.000009196 0.000007141 0.000002956 0.000010894 0.000000506 0.000005779 0.000000641 -0.000006621 -0.000000545 -0.000007124 -0.000007736 -0.000002293 0.000004362 -0.000002904 0.000006356 0.000008221 -0.000000564 -0.000014952 0.000002898 -0.000008146 -0.000004710 -0.000003056 0.000000967 -0.000002740 0.000000852 0.000000719 0.000001098 0.000006213 -0.000004637 -0.000001496 -0.000001041 0.000003147 -0.000002647 -0.000000358 0.000000848 0.000003741 0.000004435 0.000002221 0.000006336 0.000001458 -0.000006246 0.000005242 -0.000001035 -0.000003680 -0.000002440 -0.000002624 -0.000005219 0.000003966 -0.000000950 0.000003606 -0.000004541 0.000006165 -0.000001812 0.000005997 0.000003757 -0.000003710 -0.000001535 -0.000005355 0.000002970 -0.000005722 0.000003040 -0.000001710 0.000002773 -0.000001124 0.000005652 0.000010362 -0.000003057 0.000002365 0.000002125 0.000001014 -0.000003875 -0.000000565 -0.000001568 -0.000000809 -0.000000509 -0.000005017 0.000003087 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:2.106,2.3289,1.251;.5998,2.2603,2.2586;.4874,-1.8764,-3.1152;1.9202,-3.2729,.1981;1.2047,-3.4669,.8433;2.0035,-.5007,.5683;2.1339,-1.4614,.4358;2.6122,-3.9264,.357;1.4923,-.198,-.2172;-.2204,2.0681,2.7658;-.2835,1.0931,2.719;.6874,-1.0801,-3.6657;-.0563,-.9998,-4.2752;-.2918,-.7008,2.1281;.5773,-.6071,1.6739;-.9327,-.5055,1.4095;.456,.5218,-1.448;.7146,1.4629,-1.5364;.5531,.0868,-2.3237;-1.8741,.029,-.0892;-2.1734,.8818,.2863;-1.0779,.2483,-.6247;-.3144,-3.419,1.8087;-.4622,-3.945,2.6041;-.329,-2.4742,2.0913;-2.2876,2.5505,1.0652;-1.5591,2.4471,1.7288;-3.0684,2.8202,1.5646;-1.3639,4.2906,-.8478;-1.8914,4.1484,-1.6435;-1.7497,3.6879,-.1715;-2.022,-2.7796,-.3681;-1.5426,-3.1032,.4186;-2.0727,-1.8134,-.2398;.1865,-3.2154,-2.0411;.8845,-3.2699,-1.3592;-.6305,-3.0415,-1.5247;1.1004,3.1903,-1.2096;1.6285,3.7185,-1.8202;1.7943,2.66,.383;.2296,3.6488,-1.1216;2.2457,1.3771,1.1134; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF128 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:2.106,2.3289,1.251;.5998,2.2603,2.2586;.4874,-1.8764,-3.1152;1.9202,-3.2729,.1981;1.2047,-3.4669,.8433;2.0035,-.5007,.5683;2.1339,-1.4614,.4358;2.6122,-3.9264,.357;1.4923,-.198,-.2172;-.2204,2.0681,2.7658;-.2835,1.0931,2.719;.6874,-1.0801,-3.6657;-.0563,-.9998,-4.2752;-.2918,-.7008,2.1281;.5773,-.6071,1.6739;-.9327,-.5055,1.4095;.456,.5218,-1.448;.7146,1.4629,-1.5364;.5531,.0868,-2.3237;-1.8741,.029,-.0892;-2.1734,.8818,.2863;-1.0779,.2483,-.6247;-.3144,-3.419,1.8087;-.4622,-3.945,2.6041;-.329,-2.4742,2.0913;-2.2876,2.5505,1.0652;-1.5591,2.4471,1.7288;-3.0684,2.8202,1.5646;-1.3639,4.2906,-.8478;-1.8914,4.1484,-1.6435;-1.7497,3.6879,-.1715;-2.022,-2.7796,-.3681;-1.5426,-3.1032,.4186;-2.0727,-1.8134,-.2398;.1865,-3.2154,-2.0411;.8845,-3.2699,-1.3592;-.6305,-3.0415,-1.5247;1.1004,3.1903,-1.2096;1.6285,3.7185,-1.8202;1.7943,2.66,.383;.2296,3.6488,-1.1216;2.2457,1.3771,1.1134; Optimization 14H2O CONF128 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/CONF128/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 5 6 6 6 9 10 10 12 12 14 14 14 16 17 17 17 18 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 38 2 40 42 10 12 35 5 7 8 36 23 7 9 15 17 11 27 13 19 15 16 25 20 18 19 22 38 21 22 34 26 24 25 33 27 28 31 30 31 41 33 34 37 36 37 39 40 41 1.8134 0.9799 0.9718 0.9834 0.9884 1.7428 0.9827 1.8395 0.965 1.8702 1.8006 0.9785 0.9849 1.8076 1.7626 0.9781 1.7352 0.9649 1.7834 0.9851 0.9824 1.7742 1.8488 0.98 0.9826 1.7623 1.7998 0.9786 0.9843 1.8592 1.8451 0.965 0.9863 1.8816 0.9909 0.9653 1.7642 0.9652 0.9846 1.7396 0.9765 0.9759 1.8282 0.9773 0.982 0.9648 1.8163 0.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 40 5 5 5 7 7 8 7 7 9 2 2 11 3 3 13 15 15 16 9 9 9 18 18 19 16 16 16 21 21 22 5 5 5 24 24 25 21 21 21 27 27 28 30 30 31 33 33 34 23 3 3 36 18 18 18 39 39 40 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 35 35 35 38 38 38 38 38 38 40 42 42 7 8 36 8 36 36 9 15 15 11 27 27 13 19 19 16 25 25 18 19 22 19 22 22 21 22 34 22 34 34 24 25 33 25 33 33 27 28 31 28 31 31 31 41 41 34 37 37 32 36 37 37 39 40 41 40 41 41 103.931 99.2651 104.551 101.1976 106.2762 98.2704 124.2152 99.8084 122.3652 105.2456 97.4789 95.5308 102.9403 107.0079 98.0098 105.239 95.3233 111.2725 102.6729 95.967 99.7773 107.4611 112.5438 97.018 108.5833 114.8911 115.6962 95.548 95.3669 80.4161 105.1866 149.5365 105.2518 123.8256 101.0441 99.1542 106.4763 126.9049 92.3671 98.2125 121.412 105.5584 106.1053 108.2111 115.4169 105.1786 108.4497 103.9583 104.3347 95.0828 105.3431 166.2364 110.4574 109.3766 103.7195 121.8643 87.76 105.8246 120.3783 106.5359 113.2085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 1 12 4 4 6 6 14 17 12 20 17 14 10 26 20 4 32 1 29 1 12 4 4 6 6 14 17 12 20 17 14 10 26 20 4 32 1 29 2 3 5 7 9 15 16 18 19 21 22 25 27 31 34 36 37 40 41 2 3 5 7 9 15 16 18 19 21 22 25 27 31 34 36 37 40 41 10 35 23 6 17 14 20 38 17 26 20 23 26 29 32 35 35 38 38 10 35 23 6 17 14 20 38 17 26 20 23 26 29 32 35 35 38 38 3 1 1 3 1 2 1 2 4 11 2 3 3 1 3 16 1 4 2 3 1 1 3 1 2 1 2 4 11 2 3 3 1 3 16 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7 168.6668 174.1785 173.0009 183.7974 170.0264 164.1883 166.6276 169.1719 177.2072 164.4018 172.2206 174.6736 171.7594 168.9201 177.3307 177.3458 174.4822 174.5355 180.7536 168.4384 166.5651 185.809 170.3471 175.9483 181.5371 185.8635 170.278 186.2767 180.3606 178.06 179.2235 175.1436 185.7727 172.8819 176.1449 175.6381 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 40 40 42 42 2 2 2 42 42 42 5 5 8 8 36 36 7 7 7 8 8 8 36 36 36 5 5 7 7 8 8 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 3 3 3 13 13 13 13 13 19 19 15 15 15 25 25 25 15 15 15 16 16 16 9 9 9 18 18 18 19 19 19 9 9 9 19 19 19 22 22 22 16 16 16 22 22 22 34 34 34 16 16 21 21 22 22 5 24 25 21 21 27 27 28 28 30 30 30 31 31 31 34 37 33 33 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 38 38 38 38 38 38 6 6 6 6 6 6 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 26 26 26 26 26 26 17 17 17 17 17 17 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 29 29 29 29 29 29 38 38 38 38 38 38 33 33 35 35 35 35 11 27 11 27 18 39 41 18 39 41 9 15 9 15 9 15 24 25 33 24 25 33 24 25 33 3 37 3 37 3 37 16 25 16 25 18 19 22 18 19 22 21 28 31 21 28 31 9 18 22 9 18 22 36 37 36 37 21 22 34 21 22 34 5 24 33 5 24 33 16 21 34 16 21 34 16 21 34 39 40 41 39 40 41 39 40 41 27 28 31 27 28 31 27 28 31 33 37 33 37 33 37 32 32 32 30 41 30 41 30 41 18 39 40 18 39 40 23 23 3 36 3 36 104.6894 4.0152 -2.0354 -102.7096 -84.0369 150.0548 21.7002 18.5199 -107.3884 124.2569 -100.7947 -5.1775 141.2167 -123.1661 -1.4241 94.1931 -121.511 -3.0726 89.9845 10.2906 128.729 -138.2139 138.493 -103.0685 -10.0115 135.3849 21.4663 33.3123 -80.6063 -110.9337 135.1477 -99.9112 0.4795 5.7358 106.1265 -152.4918 -32.0457 89.7611 108.9862 -130.5677 -8.7608 83.52 -151.3256 -24.1068 -21.6964 103.458 -129.3231 51.3891 171.6345 -52.9234 158.1091 -81.6455 53.7966 -174.7952 -62.1004 -61.4347 51.26 -110.9311 -5.4855 99.6626 151.4148 -103.1396 2.0085 -4.0781 127.6213 -102.9302 98.9858 -129.3148 0.1336 8.6746 104.8497 -71.7615 -103.3559 -7.1808 176.208 126.6983 -137.1266 46.2623 106.6913 -16.6124 -128.9003 -17.2048 -140.5085 107.2035 -151.9011 84.7951 -27.4928 18.1734 -95.1218 128.174 -77.2608 169.444 32.7398 84.8444 -28.4508 -165.155 0.7827 -96.7245 -81.1242 -178.6314 94.0971 -3.41 -45.8764 168.4188 55.711 55.3745 -57.9186 158.8961 45.6029 -82.5877 164.1191 -58.7136 72.972 -151.0049 51.9114 -176.4029 -40.3799 -53.3524 53.9196 -134.8129 -18.1682 -29.1658 87.4789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00033 0.00042 0.00061 0.00077 0.00101 0.00128 0.00133 0.00157 0.00174 0.00201 0.00216 0.00218 0.00227 0.00272 0.00308 0.00330 0.00367 0.00377 0.00405 0.00434 0.00449 0.00467 0.00494 0.00522 0.00558 0.00577 0.00591 0.00601 0.00670 0.00687 0.00731 0.00756 0.00782 0.00805 0.00829 0.00884 0.00907 0.00915 0.00949 0.00956 0.01013 0.01030 0.01053 0.01062 0.01083 0.01106 0.01128 0.01165 0.01181 0.01212 0.01245 0.01263 0.01311 0.01327 0.01368 0.01375 0.01439 0.01453 0.01480 0.01522 0.01592 0.01621 0.01638 0.01647 0.01683 0.01783 0.01829 0.01869 0.01892 0.01947 0.02009 0.02062 0.02178 0.02848 0.03389 0.03891 0.03932 0.04045 0.04082 0.04179 0.04478 0.04566 0.04844 0.04969 0.05214 0.05371 0.05473 0.05620 0.06464 0.08115 0.31329 0.32241 0.33866 0.37223 0.40368 0.40996 0.42356 0.42902 0.43024 0.43387 0.43662 0.43940 0.44548 0.44969 0.45112 0.45542 0.45860 0.46176 0.47092 0.47172 0.47441 0.48647 0.52594 0.52640 0.52708 0.52765 0.52776 0.52799 0.53854 Angle between quadratic step and forces= 73.16 degrees. 1 2 0.00075692 0.00000071 0.00000044 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.42687 1.85170 1.83650 1.85828 1.86787 3.29340 1.85710 3.47612 1.82356 3.53420 3.40269 1.84906 1.86121 3.41594 3.33081 1.84840 3.27913 1.82348 3.37022 1.86153 1.85653 3.35284 3.49375 1.85193 1.85687 3.33023 3.40111 1.84926 1.86003 3.51346 3.48680 1.82356 1.86380 3.55577 1.87255 1.82411 3.33387 1.82395 1.86071 3.28738 1.84523 1.84426 3.45479 1.84691 1.85573 1.82321 3.43232 1.86717 1.81394 1.73250 1.82476 1.76623 1.85487 1.71514 2.16796 1.74198 2.13568 1.83688 1.70133 1.66733 1.79665 1.86764 1.71059 1.83677 1.66370 1.94207 1.79198 1.67494 1.74144 1.87555 1.96426 1.69328 1.89514 2.00523 2.01928 1.66763 1.66447 1.40353 1.83585 2.60991 1.83699 2.16117 1.76355 1.73057 1.85836 2.21491 1.61211 1.71413 2.11904 1.84234 1.85189 1.88864 2.01441 1.83571 1.89280 1.81441 1.82098 1.65951 1.83858 2.90137 1.92785 1.90898 1.81025 2.12693 1.53170 1.84699 2.10100 1.85940 1.97586 3.00564 3.06654 2.94379 3.03999 3.01943 3.20787 2.96752 2.86563 2.90820 2.95261 3.09285 2.86935 3.00582 3.04863 2.99777 2.94821 3.09500 3.09527 3.04529 3.04622 3.15475 2.93980 2.90711 3.24298 2.97312 3.07088 3.16842 3.24393 2.97191 3.25114 3.14789 3.10773 3.12804 3.05683 3.24235 3.01736 3.07431 3.06546 1.82718 0.07008 -0.03553 -1.79262 -1.46672 2.61895 0.37874 0.32323 -1.87428 2.16869 -1.75920 -0.09036 2.46470 -2.14965 -0.02486 1.64398 -2.12077 -0.05363 1.57053 0.17960 2.24675 -2.41229 2.41716 -1.79889 -0.17473 2.36291 0.37466 0.58141 -1.40685 -1.93616 2.35877 -1.74378 0.00837 0.10011 1.85226 -2.66148 -0.55930 1.56663 1.90217 -2.27884 -0.15290 1.45770 -2.64113 -0.42074 -0.37867 1.80568 -2.25711 0.89691 2.99559 -0.92369 2.75952 -1.42498 0.93893 -3.05075 -1.08386 -1.07224 0.89466 -1.93611 -0.09574 1.73944 2.64269 -1.80013 0.03506 -0.07118 2.22741 -1.79647 1.72763 -2.25697 0.00233 0.15140 1.82997 -1.25247 -1.80390 -0.12533 3.07541 2.21130 -2.39331 0.80743 1.86212 -0.28994 -2.24973 -0.30028 -2.45234 1.87105 -2.65118 1.47995 -0.47984 0.31719 -1.66019 2.23706 -1.34846 2.95736 0.57142 1.48081 -0.49656 -2.88250 0.01366 -1.68816 -1.41589 -3.11771 1.64230 -0.05952 -0.80069 2.93946 0.97234 0.96647 -1.01087 2.77326 0.79592 -1.44143 2.86442 -1.02475 1.27360 -2.63553 0.90603 -3.07881 -0.70476 -0.93117 0.94107 -2.35293 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-0.00023 0.00004 -0.00005 0.00026 0.00001 -0.00000 -0.00018 0.00024 0.00048 0.00011 -0.00001 -0.00050 -0.00023 -0.00018 -0.00020 0.00001 0.00005 -0.00063 0.00058 -0.00041 -0.00013 -0.00013 0.00002 0.00043 0.00034 0.00015 -0.00016 -0.00135 0.00000 0.00059 0.00085 0.00000 -0.00073 -0.00008 0.00000 0.00011 -0.00031 0.00025 0.00038 0.00010 -0.00002 -0.00032 -0.00019 -0.00051 -0.00001 0.00007 0.00093 -0.00024 -0.00014 -0.00015 -0.00021 0.00000 -0.00012 -0.00001 0.00007 -0.00020 -0.00004 0.00036 -0.00019 -0.00004 0.00003 -0.00015 -0.00001 -0.00013 0.00014 0.00009 -0.00005 0.00011 0.00005 0.00015 0.00014 -0.00003 0.00010 0.00004 0.00008 0.00018 0.00013 0.00019 -0.00005 0.00012 -0.00005 -0.00009 -0.00017 -0.00002 -0.00016 -0.00009 0.00018 -0.00010 0.00016 -0.00056 -0.00005 -0.00111 -0.00050 0.00001 -0.00106 -0.00011 -0.00009 -0.00045 -0.00043 -0.00008 -0.00006 0.00036 -0.00002 0.00030 0.00063 0.00025 0.00057 0.00020 -0.00018 0.00014 0.00007 -0.00014 -0.00009 -0.00030 -0.00004 -0.00025 0.00029 0.00011 0.00021 0.00004 -0.00071 -0.00023 -0.00026 -0.00044 0.00004 0.00001 -0.00045 -0.00059 0.00086 -0.00040 -0.00053 0.00092 -0.00005 0.00066 -0.00025 -0.00002 0.00069 -0.00023 0.00008 0.00028 0.00034 0.00054 -0.00048 -0.00046 0.00014 -0.00048 -0.00046 0.00015 -0.00013 -0.00064 -0.00002 -0.00014 -0.00065 -0.00003 0.00013 -0.00007 0.00015 -0.00011 -0.00032 -0.00009 0.00066 0.00045 0.00068 0.00006 0.00033 -0.00061 -0.00074 -0.00047 -0.00141 0.00016 0.00043 -0.00051 0.00037 0.00035 0.00082 0.00061 0.00058 0.00105 0.00058 0.00055 0.00102 -0.00025 -0.00026 -0.00015 -0.00016 -0.00055 -0.00056 -0.00061 -0.00023 -0.00069 -0.00231 -0.00147 -0.00243 -0.00159 -0.00149 -0.00065 0.00176 0.00099 0.00196 0.00144 0.00067 0.00163 0.00071 0.00042 -0.00004 0.00037 -0.00006 0.00034 0.00018 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00021 0.00001 0.00014 0.00010 0.00002 -0.00001 -0.00002 0.00007 0.00001 0.00021 0.00000 0.00005 0.00001 -0.00001 0.00016 0.00027 0.00004 0.00001 -0.00019 -0.00035 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0.00144 0.00067 0.00163 0.00071 0.00042 -0.00004 0.00037 -0.00006 0.00034 3.42705 1.85170 1.83649 1.85827 1.86788 3.29342 1.85711 3.47591 1.82356 3.53433 3.40278 1.84908 1.86120 3.41592 3.33088 1.84841 3.27934 1.82348 3.37028 1.86154 1.85652 3.35300 3.49402 1.85196 1.85687 3.33004 3.40076 1.84926 1.86005 3.51327 3.48697 1.82357 1.86380 3.55510 1.87254 1.82411 3.33398 1.82396 1.86070 3.28741 1.84526 1.84428 3.45477 1.84692 1.85575 1.82321 3.43216 1.86718 1.81375 1.73258 1.82481 1.76637 1.85490 1.71513 2.16811 1.74214 2.13528 1.83682 1.70110 1.66737 1.79662 1.86792 1.71037 1.83681 1.66365 1.94233 1.79199 1.67494 1.74126 1.87579 1.96474 1.69340 1.89513 2.00473 2.01905 1.66745 1.66426 1.40354 1.83590 2.60927 1.83757 2.16075 1.76342 1.73044 1.85838 2.21534 1.61245 1.71428 2.11888 1.84099 1.85189 1.88923 2.01525 1.83572 1.89207 1.81433 1.82099 1.65962 1.83827 2.90162 1.92822 1.90908 1.81023 2.12661 1.53151 1.84648 2.10099 1.85947 1.97679 3.00540 3.06641 2.94364 3.03978 3.01943 3.20775 2.96751 2.86570 2.90800 2.95256 3.09321 2.86916 3.00578 3.04866 2.99762 2.94820 3.09487 3.09540 3.04538 3.04617 3.15486 2.93985 2.90726 3.24312 2.97309 3.07097 3.16846 3.24401 2.97209 3.25127 3.14808 3.10769 3.12816 3.05678 3.24225 3.01719 3.07429 3.06530 1.82709 0.07025 -0.03563 -1.79246 -1.46728 2.61890 0.37763 0.32273 -1.87427 2.16764 -1.75931 -0.09046 2.46424 -2.15009 -0.02494 1.64392 -2.12041 -0.05364 1.57082 0.18024 2.24700 -2.41172 2.41736 -1.79906 -0.17460 2.36298 0.37452 0.58132 -1.40714 -1.93620 2.35853 -1.74349 0.00848 0.10032 1.85230 -2.66219 -0.55953 1.56637 1.90173 -2.27880 -0.15290 1.45725 -2.64172 -0.41988 -0.37907 1.80515 -2.25619 0.89686 2.99625 -0.92394 2.75950 -1.42430 0.93870 -3.05067 -1.08358 -1.07190 0.89520 -1.93659 -0.09620 1.73958 2.64221 -1.80058 0.03520 -0.07131 2.22677 -1.79649 1.72749 -2.25762 0.00231 0.15153 1.82990 -1.25232 -1.80401 -0.12565 3.07532 2.21196 -2.39286 0.80811 1.86218 -0.28961 -2.25034 -0.30102 -2.45281 1.86964 -2.65101 1.48038 -0.48035 0.31756 -1.65984 2.23787 -1.34785 2.95794 0.57247 1.48139 -0.49601 -2.88147 0.01341 -1.68842 -1.41604 -3.11787 1.64175 -0.06008 -0.80130 2.93923 0.97165 0.96415 -1.01234 2.77083 0.79433 -1.44292 2.86377 -1.02298 1.27460 -2.63358 0.90747 -3.07814 -0.70313 -0.93046 0.94149 -2.35297 -0.31673 -0.50910 1.52714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.007333 0.000757 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.387174e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1283.7293244658 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) -0.0450743343 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.813422 0.000000 6.274357 6.782490 0.000000 5.702928 6.050227 3.870533 0.000000 5.879677 5.930475 4.325994 0.982736 0.000000 2.912637 3.528540 4.214167 2.798012 3.084162 0.000000 3.877078 4.418917 3.936091 1.839486 2.247571 0.978481 0.000000 6.339108 6.777976 4.557764 0.964985 1.558377 3.485721 2.512203 0.000000 2.986194 3.601274 3.496444 3.132199 3.448705 0.984911 1.560227 3.935081 0.000000 2.788335 0.983357 7.116615 6.300893 6.030239 4.046411 4.840316 7.054061 4.119078 0.000000 3.064594 1.534443 6.591644 5.502080 5.150457 3.520770 4.193070 6.257744 3.666257 0.978130 0.000000 6.148750 6.801667 0.988436 4.610496 5.127898 4.471517 4.365765 5.290336 3.649366 7.217987 6.813895 0.000000 6.803988 7.331343 1.552262 5.392915 5.820277 5.286909 5.215702 6.094468 4.416812 7.682082 7.304097 0.964942 0.000000 3.962024 3.095156 5.429660 3.902998 3.397360 2.782286 3.053864 4.687704 2.989333 2.842248 1.888718 5.888137 6.414532 0.000000 3.337088 2.926542 4.955220 3.329783 3.043369 1.807638 2.164584 4.110043 2.140279 2.997580 2.173484 5.361568 5.995545 0.985079 0.000000 4.158443 3.274038 4.936485 4.155050 3.695821 3.054276 3.356393 5.037470 2.936194 2.995075 2.166068 5.358372 5.773008 0.982434 1.536290 0.000000 3.643099 4.096505 2.920956 4.387833 4.660547 2.739651 3.208892 5.262448 1.762588 4.539207 4.270423 2.745537 3.251305 3.852520 3.321896 3.339008 0.000000 3.233459 3.879527 3.700699 5.185556 5.496090 3.153907 3.802073 6.019178 2.259140 4.444041 4.386466 3.316873 3.763027 4.372961 3.822281 3.907264 0.979998 0.000000 4.496280 5.071800 2.117729 4.417630 4.804489 3.288211 3.537003 5.247001 2.323846 5.516031 5.209664 1.783446 2.315278 4.599116 4.057362 4.061373 0.982612 1.593637 0.000000 4.788205 4.075658 4.285387 5.038050 4.750873 3.968499 4.308267 5.997626 3.376518 3.878613 3.398256 4.536870 4.678193 2.820024 3.085853 1.848814 2.742054 3.294276 3.299669 0.000000 4.619291 3.671648 5.124172 5.833174 5.534721 4.408743 4.905617 6.784162 3.854407 3.371908 3.087793 5.258403 5.369235 3.071963 3.421750 2.173838 3.170298 3.464145 3.857112 0.978587 0.000000 4.240826 3.895691 3.628661 4.697276 4.600941 3.388159 3.789926 5.657625 2.640336 3.942432 3.539082 3.758805 3.990896 3.016042 2.958881 2.174245 1.762279 2.349429 2.360683 0.984285 1.559198 0.000000 6.261682 5.770040 5.221846 2.758425 1.800624 3.927834 3.422198 3.306089 4.212350 5.570775 4.603169 6.036798 6.552287 2.737068 2.953001 3.005005 5.170083 6.006856 5.488134 4.233623 4.926474 4.466945 0.000000 6.912946 6.305011 6.155654 3.452051 2.471428 4.699708 4.196385 3.808199 5.081374 6.020108 5.042584 6.988542 7.494231 3.283392 3.617641 3.671278 6.100414 6.911925 6.447413 5.003999 5.621197 5.328042 0.964988 0.000000 5.450288 4.827695 5.303974 3.046454 2.212556 3.413898 3.135637 3.710434 3.718580 4.593415 3.622436 6.009974 6.540683 1.774244 2.117004 2.169133 4.703106 5.454441 5.179670 3.661747 4.233525 3.917904 0.986282 1.563272 0.000000 4.403143 3.137795 6.691354 7.236673 6.961008 5.288743 6.003438 8.152303 4.846315 2.719986 2.979181 6.664362 6.789932 3.960269 4.306847 3.360620 4.237850 4.118836 5.062046 2.803819 1.845135 3.101517 6.330993 6.920366 5.489730 0.000000 3.697964 2.230759 6.807753 6.867808 6.587796 4.767436 5.530477 7.739703 4.482687 1.735240 2.107322 6.825599 7.084320 3.416802 3.727670 3.035211 4.226040 4.098779 5.143460 3.041646 2.215577 3.256613 5.997269 6.544321 5.085692 0.990912 0.000000 5.207149 3.775063 7.523470 7.992433 7.635982 6.143736 6.831547 8.901911 5.751913 3.181177 3.474366 7.528262 7.600540 4.519311 5.004966 3.955484 5.174935 5.076409 5.975431 3.457148 2.488539 3.920439 6.824341 7.323933 5.984373 0.965276 1.563438 0.000000 4.504774 4.198515 6.826448 8.311772 8.344901 6.025086 6.853294 9.207592 5.357510 4.393764 4.910478 6.402598 6.437817 5.909212 5.840780 5.318285 4.228023 3.576334 4.850304 4.358552 3.682602 4.058562 8.221724 8.975165 7.447987 2.746064 3.174176 3.299590 0.000000 5.259936 4.999646 6.642450 8.543663 8.588525 6.455700 7.210785 9.459669 5.689823 5.153772 5.563317 6.170618 6.066055 6.347990 6.301871 5.647857 4.324386 3.743543 4.789016 4.402843 3.804469 4.112184 8.465778 9.251299 7.761987 3.169721 3.791694 3.666242 0.965192 0.000000 4.328579 3.669248 6.680633 7.877605 7.807036 5.672586 6.478112 8.791029 5.060878 3.686501 4.151778 6.393938 6.456152 5.164635 5.221802 4.555386 4.064290 3.589729 4.785664 3.661867 2.874574 3.533734 7.515912 8.223248 6.716412 1.764206 2.277500 2.346486 0.984645 1.548802 0.000000 6.764491 6.258908 3.828755 4.013043 3.514507 4.719587 4.433405 4.828725 4.363210 6.047093 5.248853 4.593765 4.721865 3.680502 3.955441 3.085110 4.266814 5.181955 4.320997 2.826286 3.722430 3.181975 2.839567 3.553222 3.001419 5.525821 5.650661 6.015629 7.116926 7.045543 6.476136 0.000000 6.596454 6.061585 4.256087 3.473982 2.803717 4.401172 4.026491 4.236066 4.249173 5.830945 4.948355 5.074188 5.353946 3.202899 3.507154 2.846362 4.540867 5.455898 4.699793 3.190369 4.036716 3.540741 1.881633 2.579229 2.160230 5.739093 5.702886 6.223143 7.503594 7.547092 6.819770 0.976453 0.000000 6.069813 5.475340 3.850506 4.273695 3.827333 4.357902 4.274971 5.173839 3.913986 5.246977 4.517014 4.460131 4.583891 3.164837 3.484169 2.393804 3.647948 4.492764 3.853332 1.859240 2.747895 2.321294 3.140917 3.901875 2.985144 4.559946 4.721396 5.071264 6.175075 6.127504 5.511186 0.975940 1.542012 0.000000 6.727640 6.974291 1.742793 2.832470 3.069147 4.180878 3.606081 3.484295 3.759827 7.154476 6.437529 2.729400 3.155758 4.892197 4.555905 4.527915 3.793547 4.734996 3.334430 4.310690 5.269879 3.949896 3.887540 4.746687 4.229854 7.001096 7.023017 7.747454 7.756761 7.661591 7.409352 2.804597 3.008718 3.211504 0.000000 6.296925 6.614527 2.276661 1.870216 2.234331 3.554643 2.837874 2.522122 3.333168 6.835942 6.085314 3.186502 3.813305 4.488296 4.047692 4.313836 3.816852 4.739171 3.508145 4.483938 5.412391 4.094879 3.390442 4.239971 3.743205 7.058102 6.941957 7.827060 7.904285 7.925680 7.533893 3.109686 3.013198 3.481254 0.977345 0.000000 6.635825 6.628421 2.266562 3.086649 3.025940 4.215943 3.739271 3.852103 3.781735 6.684648 5.934987 3.188734 3.473255 4.351584 4.197090 3.889963 3.726106 4.701030 3.438836 3.610469 4.588236 3.439905 3.369509 4.229833 3.672620 6.381550 6.447685 7.060210 7.399747 7.300567 6.954719 1.828197 2.147574 2.288877 0.982011 1.541039 0.000000 2.794183 3.625396 5.447722 6.665278 6.967327 4.195237 5.041167 7.442190 3.552257 4.336778 4.663333 4.943571 5.319067 5.312083 4.796678 4.965063 2.755464 1.799792 3.342490 4.482932 4.276020 3.707083 7.402340 8.240030 6.710125 4.130744 4.032295 5.021210 2.722958 3.171270 3.073841 6.789415 7.017422 6.003832 6.523697 6.465459 6.475368 0.000000 3.404599 4.452096 5.855069 7.282778 7.674972 4.862934 5.672473 8.009537 4.234065 5.212886 5.581465 5.226690 5.579268 6.229509 5.659075 5.901986 3.425239 2.450195 3.820940 5.373786 5.190261 4.560342 8.239485 9.092625 7.581724 5.002641 4.936894 5.858802 3.198030 3.550424 3.759211 7.593414 7.848854 6.841005 7.085707 7.043003 7.133644 0.964800 0.000000 0.979875 2.259260 5.875690 5.937105 6.172433 3.173065 4.135697 6.637020 2.935886 3.176018 3.496989 5.621848 6.206239 4.323388 3.717732 4.302383 3.116903 2.506527 3.935463 4.538972 4.348993 3.883485 6.590452 7.324697 5.812662 4.140002 3.619605 5.006792 3.761349 4.461587 3.731476 6.687072 6.659630 5.945821 6.555988 6.247086 6.482749 1.816306 2.449935 0.000000 3.300289 3.672941 5.879518 7.246365 7.446208 4.818853 5.671522 8.077541 4.148516 4.220576 4.641645 5.389324 5.624654 5.454466 5.103792 5.001612 3.152139 2.277145 3.773306 4.312174 3.925969 3.677007 7.670555 8.486805 6.937362 3.510742 3.573310 4.333569 1.739606 2.240663 2.195930 6.852874 7.148639 5.992892 6.925643 6.953683 6.757454 0.988064 1.565167 2.385305 0.000000 0.971832 2.190990 5.617577 4.750358 4.961967 1.970255 2.920358 5.369649 2.195182 3.047878 3.009182 5.595106 6.323391 3.433044 2.652310 3.705913 3.239562 3.061513 4.042626 4.498478 4.522996 3.916835 5.480921 6.154641 4.734757 4.682986 3.999987 5.525038 5.036252 5.691694 4.791019 6.138857 5.908211 5.537018 5.939813 5.436944 5.895398 3.161564 3.803870 1.543734 3.770998 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:-2.1948,-.5376,2.5108;-2.3869,-1.8183,1.2415;2.2072,2.9192,-.3248;3.4284,-.1932,1.6253;3.481,-.9825,1.0421;.6591,-.2184,2.0244;1.6365,-.1748,2.0405;4.135,-.2896,2.2753;.379,.4831,1.3923;-2.3342,-2.4932,.5282;-1.3719,-2.5721,.3719;1.4936,3.5859,-.1723;1.3915,4.0453,-1.0148;.4586,-2.2048,.0865;.5038,-1.5834,.8496;.2644,-1.606,-.6677;-.3284,1.565,.194;-1.2231,1.8096,.5104;.1963,2.3868,.0722;-.2238,-.2661,-1.8444;-1.1359,-.5915,-1.9851;-.3031,.4349,-1.158;3.1763,-2.2112,-.2383;3.6047,-3.0755,-.2664;2.2129,-2.3806,-.1123;-2.8739,-1.1802,-1.7919;-2.7558,-1.6979,-.9553;-3.2733,-1.7866,-2.4279;-4.3126,1.0628,-1.1288;-4.1532,1.7197,-1.8177;-3.8227,.2598,-1.4199;2.5658,-.3465,-2.291;2.863,-1.0578,-1.6916;1.5921,-.3701,-2.2298;3.3968,1.6601,-.5165;3.4615,1.1243,.2983;3.0867,1.019,-1.1927;-2.9215,1.7648,1.1042;-3.3285,2.5227,1.5409;-2.4734,.2861,2.059;-3.4783,1.5636,.3132;-1.2247,-.4862,2.5358; 0.4083256 0.2399135 0.2166987 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= 1.70D-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= 487 483 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74458287612 -1070.74458288 1 1.067084042050e+03 -5.098284392762e+03 1.676757686745e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. 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= 6.12D+01 1.48D+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= 1.78D+00 1.34D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.89D-02 1.27D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.75D-05 5.77D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.49D-08 1.96D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.93D-11 5.97D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.27D-14 2.14D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.19D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 708 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.496 -2.783 156.979 3.345 1.006 154.293 147.261 -3.328 145.804 3.622 0.794 143.243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14267.200S Tue Nov 5 08:09:27 2024 -19.13089 -19.13044 -19.12967 -19.12925 -19.12484 -19.12059 -19.11954 -19.11857 -19.11677 -19.11596 -19.11559 -19.11469 -19.11422 -19.11324 -1.03049 -1.02638 -1.02091 -1.01730 -1.01612 -1.01386 -1.00886 -1.00677 -1.00530 -1.00140 -0.99766 -0.99507 -0.99140 -0.98627 -0.54972 -0.54572 -0.54065 -0.53815 -0.53591 -0.53380 -0.53148 -0.53025 -0.52644 -0.52382 -0.52178 -0.51938 -0.51807 -0.51621 -0.44168 -0.43360 -0.43051 -0.42119 -0.41671 -0.41413 -0.40245 -0.40121 -0.39688 -0.39137 -0.38605 -0.37957 -0.37813 -0.36340 -0.33230 -0.33136 -0.32909 -0.32653 -0.32477 -0.32349 -0.32235 -0.32109 -0.31976 -0.31727 -0.31633 -0.31443 -0.31342 -0.31248 0.00005 0.02342 0.03771 0.04651 0.05642 0.06003 0.07778 0.07858 0.08499 0.09501 0.10057 0.10800 0.11126 0.11745 0.11795 0.12880 0.13279 0.13758 0.14048 0.14282 0.14577 0.15265 0.15772 0.15984 0.16520 0.17296 0.17559 0.18351 0.18454 0.18792 0.19179 0.19681 0.20091 0.20445 0.20919 0.21674 0.21942 0.22429 0.22822 0.23001 0.23562 0.23761 0.24020 0.24336 0.24710 0.25080 0.25582 0.26144 0.26160 0.26599 0.26689 0.27504 0.27653 0.27775 0.27934 0.28208 0.28653 0.29002 0.29142 0.29615 0.29825 0.30301 0.31072 0.31252 0.32472 0.32983 0.33314 0.35377 0.36853 0.38004 0.38867 0.40398 0.42660 0.44223 0.44976 0.45859 0.46462 0.47903 0.48587 0.49196 0.50735 0.51234 0.51435 0.51930 0.52734 0.53722 0.54161 0.54567 0.55206 0.56285 0.56546 0.56781 0.57797 0.57974 0.58903 0.59771 0.61222 0.61300 0.61909 0.62486 0.63405 0.63837 0.65473 0.66124 0.66443 0.67319 0.68741 0.69494 0.70348 0.71534 0.72218 0.72555 0.94107 0.94951 0.95406 0.96577 0.96895 0.98015 0.98298 0.98825 0.99150 1.00214 1.01082 1.02005 1.02474 1.03196 1.03549 1.04064 1.04784 1.04961 1.05748 1.06563 1.06815 1.07285 1.07713 1.07969 1.08224 1.08823 1.09521 1.10014 1.10298 1.10835 1.11868 1.12152 1.12609 1.12950 1.13337 1.14825 1.15916 1.16969 1.17088 1.19005 1.20124 1.21513 1.24385 1.24906 1.25916 1.26466 1.28025 1.28609 1.29558 1.29739 1.30402 1.30929 1.31632 1.32941 1.33739 1.34338 1.35093 1.35525 1.36191 1.36895 1.37413 1.38411 1.39203 1.40330 1.40544 1.41381 1.42193 1.42838 1.43377 1.44481 1.45434 1.46253 1.47073 1.48817 1.50108 1.50427 1.50965 1.52720 1.54040 1.55827 1.56923 1.57454 1.58014 1.59386 1.59908 1.60955 1.61409 1.62648 1.63431 1.63638 1.65305 1.65994 1.67257 1.67586 1.69369 1.69819 1.70291 1.72133 1.72942 1.73823 1.75336 1.76415 1.77135 1.78455 1.79386 1.80218 1.80828 1.82713 1.84076 1.84738 1.86749 1.91832 2.01996 2.03188 2.04393 2.04627 2.04761 2.05800 2.21535 2.22825 2.23402 2.24020 2.26239 2.28364 2.28864 2.29494 2.31855 2.32865 2.33814 2.34096 2.34893 2.37355 2.39225 2.39866 2.41371 2.42068 2.43387 2.45661 2.49274 2.50794 2.55311 2.56358 2.56468 2.57412 2.60161 2.61209 2.67452 2.68631 2.69057 2.70037 2.71149 2.72252 2.73296 2.73424 2.74948 2.76006 2.76374 2.76993 2.78865 2.80318 2.81593 2.83134 2.83865 2.85011 2.87318 2.88568 2.88894 2.90709 3.06864 3.07698 3.07801 3.08039 3.08812 3.09125 3.09916 3.10280 3.11238 3.11725 3.12137 3.12493 3.13535 3.13590 3.14204 3.14367 3.14582 3.14937 3.15652 3.16236 3.16365 3.16507 3.17061 3.17256 3.18067 3.19167 3.21016 3.21693 3.29358 3.30409 3.30647 3.31580 3.32126 3.33532 3.33735 3.34475 3.34837 3.36140 3.36362 3.37852 3.39909 3.41987 3.67781 3.68338 3.69726 3.70307 3.71152 3.71802 3.72642 3.73460 3.73631 3.76104 3.76805 3.77319 3.79053 3.84757 3.90422 3.90775 3.92144 3.92431 3.92897 3.93453 3.94102 3.94343 3.95323 3.97244 3.97770 3.99301 4.01085 4.03420 5.00585 5.01183 5.02154 5.02797 5.03094 5.03810 5.04265 5.04770 5.05158 5.06345 5.09001 5.09714 5.11394 5.22746 5.36307 5.38840 5.39313 5.41100 5.41780 5.43057 5.45572 5.46262 5.48026 5.48941 5.49800 5.51693 5.52638 5.57132 5.64878 5.65625 5.66338 5.67216 5.67655 5.68118 5.70207 5.72366 5.73103 5.74109 5.75062 5.76337 5.78182 5.80106 49.87873 49.88637 49.91242 49.92091 49.92448 49.92745 49.93483 49.94166 49.94282 49.95101 49.95555 49.96242 49.97525 49.99595 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 -0.752219 0.394887 0.418428 -0.740803 0.393696 -0.846035 0.455289 0.355634 0.377656 -0.779980 0.383748 -0.751407 0.316831 -0.789417 0.390503 0.385469 -0.845054 0.421233 0.446802 -0.834002 0.426894 0.398050 -0.765968 0.358436 0.415896 -0.753892 0.416031 0.342088 -0.723988 0.311930 0.411348 -0.746417 0.365625 0.386530 -0.741624 0.360602 0.370567 -0.774537 0.348353 0.398420 0.425375 0.369020 -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 0.015221 0.008528 -0.013090 -0.001345 -0.016149 -0.013444 0.022981 -0.009058 0.008365 0.004228 -0.000710 0.005737 -0.010455 -0.000809 -0.00000 -4.90458513e-02 6.62906610e-02 -7.52926805e-01 1.59496430e+02 -2.78329826e+00 1.56978613e+02 3.34534828e+00 1.00595515e+00 1.54292801e+02 -0.0008 0.0003 0.0009 4.4552 11.1515 12.1494 27.6875 33.7712 41.7999 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 27.4212 33.7340 41.6244 47.5496 49.7684 51.8308 59.4743 65.7430 67.5536 72.2616 73.6531 76.0271 87.1409 99.6787 126.3358 134.7959 157.5728 164.1300 168.3326 172.8853 173.7077 190.4133 193.3118 201.9534 205.4350 212.5537 215.8280 221.3424 228.7863 233.5975 238.4193 246.8595 249.6207 250.4020 254.9254 261.1520 263.8657 269.7500 273.1989 277.6064 284.4788 303.9316 406.0107 415.4193 445.4803 464.2442 469.2361 477.0070 478.8697 494.2854 508.7968 533.9224 550.1640 554.5534 577.4272 582.1368 592.1060 620.0076 629.2344 645.9786 647.8316 668.7058 672.0230 680.9698 689.3761 720.8746 726.2622 739.6864 743.0311 751.8649 757.9979 780.7525 794.2732 811.9902 833.6413 852.5479 905.3177 921.9277 1590.8437 1595.8950 1606.2357 1611.2063 1613.9551 1627.9666 1631.9324 1634.0458 1643.1032 1646.4590 1657.0213 1667.1624 1672.6419 1685.9116 3256.0822 3304.6478 3310.7231 3336.7706 3364.6400 3377.8812 3410.8962 3419.1732 3434.7430 3442.5536 3451.7927 3456.4952 3473.2942 3493.8879 3523.1807 3529.9055 3530.2285 3559.9874 3567.5876 3574.6335 3611.9945 3685.7139 3827.0251 3828.5337 3830.3288 3833.2339 3834.6038 3834.8422 4.8957 5.3250 6.1266 5.4979 6.1300 6.6443 6.7721 7.1599 6.9469 7.0707 7.0957 6.4004 6.6776 6.9864 5.8268 6.0140 6.1176 5.4287 2.9905 3.7436 4.5222 6.0649 5.3077 4.2912 3.2153 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF128/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 CONF128 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 1283.7293244658 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) -0.0450743343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.813422 0.000000 6.274357 6.782490 0.000000 5.702928 6.050227 3.870533 0.000000 5.879677 5.930475 4.325994 0.982736 0.000000 2.912637 3.528540 4.214167 2.798012 3.084162 0.000000 3.877078 4.418917 3.936091 1.839486 2.247571 0.978481 0.000000 6.339108 6.777976 4.557764 0.964985 1.558377 3.485721 2.512203 0.000000 2.986194 3.601274 3.496444 3.132199 3.448705 0.984911 1.560227 3.935081 0.000000 2.788335 0.983357 7.116615 6.300893 6.030239 4.046411 4.840316 7.054061 4.119078 0.000000 3.064594 1.534443 6.591644 5.502080 5.150457 3.520770 4.193070 6.257744 3.666257 0.978130 0.000000 6.148750 6.801667 0.988436 4.610496 5.127898 4.471517 4.365765 5.290336 3.649366 7.217987 6.813895 0.000000 6.803988 7.331343 1.552262 5.392915 5.820277 5.286909 5.215702 6.094468 4.416812 7.682082 7.304097 0.964942 0.000000 3.962024 3.095156 5.429660 3.902998 3.397360 2.782286 3.053864 4.687704 2.989333 2.842248 1.888718 5.888137 6.414532 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3.137795 6.691354 7.236673 6.961008 5.288743 6.003438 8.152303 4.846315 2.719986 2.979181 6.664362 6.789932 3.960269 4.306847 3.360620 4.237850 4.118836 5.062046 2.803819 1.845135 3.101517 6.330993 6.920366 5.489730 0.000000 3.697964 2.230759 6.807753 6.867808 6.587796 4.767436 5.530477 7.739703 4.482687 1.735240 2.107322 6.825599 7.084320 3.416802 3.727670 3.035211 4.226040 4.098779 5.143460 3.041646 2.215577 3.256613 5.997269 6.544321 5.085692 0.990912 0.000000 5.207149 3.775063 7.523470 7.992433 7.635982 6.143736 6.831547 8.901911 5.751913 3.181177 3.474366 7.528262 7.600540 4.519311 5.004966 3.955484 5.174935 5.076409 5.975431 3.457148 2.488539 3.920439 6.824341 7.323933 5.984373 0.965276 1.563438 0.000000 4.504774 4.198515 6.826448 8.311772 8.344901 6.025086 6.853294 9.207592 5.357510 4.393764 4.910478 6.402598 6.437817 5.909212 5.840780 5.318285 4.228023 3.576334 4.850304 4.358552 3.682602 4.058562 8.221724 8.975165 7.447987 2.746064 3.174176 3.299590 0.000000 5.259936 4.999646 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4.036716 3.540741 1.881633 2.579229 2.160230 5.739093 5.702886 6.223143 7.503594 7.547092 6.819770 0.976453 0.000000 6.069813 5.475340 3.850506 4.273695 3.827333 4.357902 4.274971 5.173839 3.913986 5.246977 4.517014 4.460131 4.583891 3.164837 3.484169 2.393804 3.647948 4.492764 3.853332 1.859240 2.747895 2.321294 3.140917 3.901875 2.985144 4.559946 4.721396 5.071264 6.175075 6.127504 5.511186 0.975940 1.542012 0.000000 6.727640 6.974291 1.742793 2.832470 3.069147 4.180878 3.606081 3.484295 3.759827 7.154476 6.437529 2.729400 3.155758 4.892197 4.555905 4.527915 3.793547 4.734996 3.334430 4.310690 5.269879 3.949896 3.887540 4.746687 4.229854 7.001096 7.023017 7.747454 7.756761 7.661591 7.409352 2.804597 3.008718 3.211504 0.000000 6.296925 6.614527 2.276661 1.870216 2.234331 3.554643 2.837874 2.522122 3.333168 6.835942 6.085314 3.186502 3.813305 4.488296 4.047692 4.313836 3.816852 4.739171 3.508145 4.483938 5.412391 4.094879 3.390442 4.239971 3.743205 7.058102 6.941957 7.827060 7.904285 7.925680 7.533893 3.109686 3.013198 3.481254 0.977345 0.000000 6.635825 6.628421 2.266562 3.086649 3.025940 4.215943 3.739271 3.852103 3.781735 6.684648 5.934987 3.188734 3.473255 4.351584 4.197090 3.889963 3.726106 4.701030 3.438836 3.610469 4.588236 3.439905 3.369509 4.229833 3.672620 6.381550 6.447685 7.060210 7.399747 7.300567 6.954719 1.828197 2.147574 2.288877 0.982011 1.541039 0.000000 2.794183 3.625396 5.447722 6.665278 6.967327 4.195237 5.041167 7.442190 3.552257 4.336778 4.663333 4.943571 5.319067 5.312083 4.796678 4.965063 2.755464 1.799792 3.342490 4.482932 4.276020 3.707083 7.402340 8.240030 6.710125 4.130744 4.032295 5.021210 2.722958 3.171270 3.073841 6.789415 7.017422 6.003832 6.523697 6.465459 6.475368 0.000000 3.404599 4.452096 5.855069 7.282778 7.674972 4.862934 5.672473 8.009537 4.234065 5.212886 5.581465 5.226690 5.579268 6.229509 5.659075 5.901986 3.425239 2.450195 3.820940 5.373786 5.190261 4.560342 8.239485 9.092625 7.581724 5.002641 4.936894 5.858802 3.198030 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4.522996 3.916835 5.480921 6.154641 4.734757 4.682986 3.999987 5.525038 5.036252 5.691694 4.791019 6.138857 5.908211 5.537018 5.939813 5.436944 5.895398 3.161564 3.803870 1.543734 3.770998 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:-2.1948,-.5376,2.5108;-2.3869,-1.8183,1.2415;2.2072,2.9192,-.3248;3.4284,-.1932,1.6253;3.481,-.9825,1.0421;.6591,-.2184,2.0244;1.6365,-.1748,2.0405;4.135,-.2896,2.2753;.379,.4831,1.3923;-2.3342,-2.4932,.5282;-1.3719,-2.5721,.3719;1.4936,3.5859,-.1723;1.3915,4.0453,-1.0148;.4586,-2.2048,.0865;.5038,-1.5834,.8496;.2644,-1.606,-.6677;-.3284,1.565,.194;-1.2231,1.8096,.5104;.1963,2.3868,.0722;-.2238,-.2661,-1.8444;-1.1359,-.5915,-1.9851;-.3031,.4349,-1.158;3.1763,-2.2112,-.2383;3.6047,-3.0755,-.2664;2.2129,-2.3806,-.1123;-2.8739,-1.1802,-1.7919;-2.7558,-1.6979,-.9553;-3.2733,-1.7866,-2.4279;-4.3126,1.0628,-1.1288;-4.1532,1.7197,-1.8177;-3.8227,.2598,-1.4199;2.5658,-.3465,-2.291;2.863,-1.0578,-1.6916;1.5921,-.3701,-2.2298;3.3968,1.6601,-.5165;3.4615,1.1243,.2983;3.0867,1.019,-1.1927;-2.9215,1.7648,1.1042;-3.3285,2.5227,1.5409;-2.4734,.2861,2.059;-3.4783,1.5636,.3132;-1.2247,-.4862,2.5358; 0.4083256 0.2399135 0.2166987 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= 1.70D-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= 487 483 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74458287615 -1070.74458288 1 1.067084012418e+03 -5.098284383555e+03 1.676757707171e+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. PT180.500S Tue Nov 5 08:09:51 2024 -19.13089 -19.13044 -19.12967 -19.12925 -19.12484 -19.12059 -19.11954 -19.11857 -19.11677 -19.11596 -19.11559 -19.11469 -19.11422 -19.11324 -1.03049 -1.02638 -1.02091 -1.01730 -1.01612 -1.01386 -1.00886 -1.00677 -1.00530 -1.00140 -0.99766 -0.99507 -0.99140 -0.98627 -0.54972 -0.54572 -0.54065 -0.53815 -0.53591 -0.53380 -0.53148 -0.53025 -0.52644 -0.52382 -0.52178 -0.51938 -0.51807 -0.51621 -0.44168 -0.43360 -0.43051 -0.42119 -0.41671 -0.41413 -0.40245 -0.40121 -0.39688 -0.39137 -0.38605 -0.37957 -0.37813 -0.36340 -0.33230 -0.33136 -0.32909 -0.32653 -0.32477 -0.32349 -0.32235 -0.32109 -0.31976 -0.31727 -0.31633 -0.31443 -0.31342 -0.31248 0.00005 0.02342 0.03771 0.04651 0.05642 0.06003 0.07778 0.07858 0.08499 0.09501 0.10057 0.10800 0.11126 0.11745 0.11795 0.12880 0.13279 0.13758 0.14048 0.14282 0.14577 0.15265 0.15772 0.15984 0.16520 0.17296 0.17559 0.18351 0.18454 0.18792 0.19179 0.19681 0.20091 0.20445 0.20919 0.21674 0.21942 0.22429 0.22822 0.23001 0.23562 0.23761 0.24020 0.24336 0.24710 0.25080 0.25582 0.26144 0.26160 0.26599 0.26689 0.27504 0.27653 0.27775 0.27934 0.28208 0.28653 0.29002 0.29142 0.29615 0.29825 0.30301 0.31072 0.31252 0.32472 0.32983 0.33314 0.35377 0.36853 0.38004 0.38867 0.40398 0.42660 0.44223 0.44976 0.45859 0.46462 0.47903 0.48587 0.49196 0.50735 0.51234 0.51435 0.51930 0.52734 0.53722 0.54161 0.54567 0.55206 0.56285 0.56546 0.56781 0.57797 0.57974 0.58903 0.59771 0.61222 0.61300 0.61909 0.62486 0.63405 0.63837 0.65473 0.66124 0.66443 0.67319 0.68741 0.69494 0.70348 0.71534 0.72218 0.72555 0.94107 0.94951 0.95406 0.96577 0.96895 0.98015 0.98298 0.98825 0.99150 1.00214 1.01082 1.02005 1.02474 1.03196 1.03549 1.04064 1.04784 1.04961 1.05748 1.06563 1.06815 1.07285 1.07713 1.07969 1.08224 1.08823 1.09521 1.10014 1.10298 1.10835 1.11868 1.12152 1.12609 1.12950 1.13337 1.14825 1.15916 1.16969 1.17088 1.19005 1.20124 1.21513 1.24385 1.24906 1.25916 1.26466 1.28025 1.28609 1.29558 1.29739 1.30402 1.30929 1.31632 1.32941 1.33739 1.34338 1.35093 1.35525 1.36191 1.36895 1.37413 1.38411 1.39203 1.40330 1.40544 1.41381 1.42193 1.42838 1.43377 1.44481 1.45434 1.46253 1.47073 1.48817 1.50108 1.50427 1.50965 1.52720 1.54040 1.55827 1.56923 1.57454 1.58014 1.59386 1.59908 1.60955 1.61409 1.62648 1.63431 1.63638 1.65305 1.65994 1.67257 1.67586 1.69369 1.69819 1.70291 1.72133 1.72942 1.73823 1.75336 1.76415 1.77135 1.78455 1.79386 1.80218 1.80828 1.82713 1.84076 1.84738 1.86749 1.91832 2.01996 2.03188 2.04393 2.04627 2.04761 2.05800 2.21535 2.22825 2.23402 2.24020 2.26239 2.28364 2.28864 2.29494 2.31855 2.32865 2.33814 2.34096 2.34893 2.37355 2.39225 2.39866 2.41371 2.42068 2.43387 2.45661 2.49274 2.50794 2.55311 2.56358 2.56468 2.57412 2.60161 2.61209 2.67452 2.68631 2.69057 2.70037 2.71149 2.72252 2.73296 2.73424 2.74948 2.76006 2.76374 2.76993 2.78865 2.80318 2.81593 2.83134 2.83865 2.85011 2.87318 2.88568 2.88894 2.90709 3.06864 3.07698 3.07801 3.08039 3.08812 3.09125 3.09916 3.10280 3.11238 3.11725 3.12137 3.12493 3.13535 3.13590 3.14204 3.14367 3.14582 3.14937 3.15652 3.16236 3.16365 3.16507 3.17061 3.17256 3.18067 3.19167 3.21016 3.21693 3.29358 3.30409 3.30647 3.31580 3.32126 3.33532 3.33735 3.34475 3.34837 3.36140 3.36362 3.37852 3.39909 3.41987 3.67781 3.68338 3.69726 3.70307 3.71152 3.71802 3.72642 3.73460 3.73631 3.76104 3.76805 3.77319 3.79053 3.84757 3.90422 3.90775 3.92144 3.92431 3.92897 3.93453 3.94102 3.94343 3.95323 3.97244 3.97770 3.99301 4.01085 4.03420 5.00585 5.01183 5.02154 5.02797 5.03094 5.03810 5.04265 5.04770 5.05158 5.06345 5.09001 5.09714 5.11394 5.22746 5.36307 5.38840 5.39313 5.41100 5.41780 5.43057 5.45572 5.46262 5.48026 5.48941 5.49800 5.51693 5.52638 5.57132 5.64878 5.65625 5.66338 5.67216 5.67655 5.68118 5.70207 5.72366 5.73103 5.74109 5.75062 5.76337 5.78182 5.80106 49.87873 49.88637 49.91242 49.92091 49.92448 49.92745 49.93483 49.94166 49.94282 49.95101 49.95555 49.96242 49.97525 49.99595 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 -0.752219 0.394887 0.418428 -0.740804 0.393696 -0.846035 0.455289 0.355634 0.377656 -0.779979 0.383748 -0.751407 0.316830 -0.789417 0.390504 0.385469 -0.845055 0.421233 0.446802 -0.834001 0.426894 0.398050 -0.765968 0.358436 0.415896 -0.753892 0.416031 0.342088 -0.723988 0.311930 0.411348 -0.746417 0.365625 0.386530 -0.741623 0.360602 0.370567 -0.774537 0.348353 0.398420 0.425375 0.369020 -0.00000 -0.1247 0.1685 -1.9137 1.9252 -93.9330 -88.4762 -104.1877 -35.5453 31.8235 3.3015 1.5993 7.0561 -8.6554 -35.5453 31.8235 3.3015 62.7581 14.2863 -16.2519 -6.9837 -38.0790 30.7975 -18.9884 16.0847 -46.6004 -41.4415 -3864.7045 -1700.6287 -1398.3799 -451.1874 422.3735 -380.2515 -46.5263 319.2774 33.6534 -747.0870 -725.4956 -412.5086 92.8537 10.7746 -32.0358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7445829 RMSD=3.787e-09 Dipole=-0.7267034,-0.0096698,-0.2133241 Quadrupole=-1.0787199,3.1671736,-2.0884538,-18.1231572,-2.9068713,-30.8983417 PG=C01 [X(H28O14)] 0 2.1059984795 2.328932223 1.2509524906 0 0.5998340939 2.2603284841 2.2585542183 0 0.4874490141 -1.8763553227 -3.1152136379 0 1.9201777744 -3.2728843423 0.1980957246 0 1.2047484957 -3.4669421073 0.8432880831 0 2.0035023114 -0.5007256486 0.5683211173 0 2.1338849537 -1.4613867676 0.4358228444 0 2.6122118079 -3.9263715134 0.3569654404 0 1.4923112831 -0.197966954 -0.2172175075 0 -0.2203679343 2.0681033394 2.7658115182 0 -0.283455014 1.0931347846 2.7189618672 0 0.6874232273 -1.0801084097 -3.6656742899 0 -0.0563432575 -0.9998162099 -4.2751644958 0 -0.2917764439 -0.7007510377 2.1280650561 0 0.5773079812 -0.607121652 1.6738550387 0 -0.9326518638 -0.5055195954 1.4094965665 0 0.4560321164 0.5218273359 -1.4479650682 0 0.7146155194 1.4629479239 -1.536408523 0 0.5531123119 0.0867806434 -2.3236567739 0 -1.8741329658 0.0290299276 -0.0891636406 0 -2.1733604723 0.8817624179 0.2862591182 0 -1.077936846 0.2482950308 -0.6247105984 0 -0.3144459969 -3.4190270286 1.8086881816 0 -0.4622389955 -3.9449707687 2.6041390167 0 -0.328969933 -2.4742251261 2.0913358164 0 -2.2876426188 2.5504975572 1.06522462 0 -1.5590516801 2.4471319095 1.7288341715 0 -3.0684274485 2.8201754862 1.5646312434 0 -1.3638939319 4.2906209393 -0.8477638139 0 -1.8913772111 4.148364323 -1.6434519019 0 -1.7497202172 3.687856344 -0.1714957614 0 -2.0219692676 -2.7795655332 -0.3681432841 0 -1.5426420255 -3.1031788677 0.4186103147 0 -2.0726620543 -1.8134367573 -0.2397540283 0 0.1864665545 -3.2153604449 -2.0410615607 0 0.8845087563 -3.2698591144 -1.359173928 0 -0.6305079918 -3.0415154036 -1.5246554283 0 1.1004073194 3.1902633097 -1.2096073589 0 1.6284963119 3.7185443315 -1.8202465394 0 1.7942884746 2.6600054917 0.382976234 0 0.2296424014 3.6488413442 -1.1216061979 0 2.2456949337 1.3770860408 1.1133628435 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:2.106,2.3289,1.251;.5998,2.2603,2.2586;.4874,-1.8764,-3.1152;1.9202,-3.2729,.1981;1.2047,-3.4669,.8433;2.0035,-.5007,.5683;2.1339,-1.4614,.4358;2.6122,-3.9264,.357;1.4923,-.198,-.2172;-.2204,2.0681,2.7658;-.2835,1.0931,2.719;.6874,-1.0801,-3.6657;-.0563,-.9998,-4.2752;-.2918,-.7008,2.1281;.5773,-.6071,1.6739;-.9327,-.5055,1.4095;.456,.5218,-1.448;.7146,1.4629,-1.5364;.5531,.0868,-2.3237;-1.8741,.029,-.0892;-2.1734,.8818,.2863;-1.0779,.2483,-.6247;-.3144,-3.419,1.8087;-.4622,-3.945,2.6041;-.329,-2.4742,2.0913;-2.2876,2.5505,1.0652;-1.5591,2.4471,1.7288;-3.0684,2.8202,1.5646;-1.3639,4.2906,-.8478;-1.8914,4.1484,-1.6435;-1.7497,3.6879,-.1715;-2.022,-2.7796,-.3681;-1.5426,-3.1032,.4186;-2.0727,-1.8134,-.2398;.1865,-3.2154,-2.0411;.8845,-3.2699,-1.3592;-.6305,-3.0415,-1.5247;1.1004,3.1903,-1.2096;1.6285,3.7185,-1.8202;1.7943,2.66,.383;.2296,3.6488,-1.1216;2.2457,1.3771,1.1134; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF128/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 CONF128 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 1283.7293244658 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) -0.0450743343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.813422 0.000000 6.274357 6.782490 0.000000 5.702928 6.050227 3.870533 0.000000 5.879677 5.930475 4.325994 0.982736 0.000000 2.912637 3.528540 4.214167 2.798012 3.084162 0.000000 3.877078 4.418917 3.936091 1.839486 2.247571 0.978481 0.000000 6.339108 6.777976 4.557764 0.964985 1.558377 3.485721 2.512203 0.000000 2.986194 3.601274 3.496444 3.132199 3.448705 0.984911 1.560227 3.935081 0.000000 2.788335 0.983357 7.116615 6.300893 6.030239 4.046411 4.840316 7.054061 4.119078 0.000000 3.064594 1.534443 6.591644 5.502080 5.150457 3.520770 4.193070 6.257744 3.666257 0.978130 0.000000 6.148750 6.801667 0.988436 4.610496 5.127898 4.471517 4.365765 5.290336 3.649366 7.217987 6.813895 0.000000 6.803988 7.331343 1.552262 5.392915 5.820277 5.286909 5.215702 6.094468 4.416812 7.682082 7.304097 0.964942 0.000000 3.962024 3.095156 5.429660 3.902998 3.397360 2.782286 3.053864 4.687704 2.989333 2.842248 1.888718 5.888137 6.414532 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4.522996 3.916835 5.480921 6.154641 4.734757 4.682986 3.999987 5.525038 5.036252 5.691694 4.791019 6.138857 5.908211 5.537018 5.939813 5.436944 5.895398 3.161564 3.803870 1.543734 3.770998 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:-2.1948,-.5376,2.5108;-2.3869,-1.8183,1.2415;2.2072,2.9192,-.3248;3.4284,-.1932,1.6253;3.481,-.9825,1.0421;.6591,-.2184,2.0244;1.6365,-.1748,2.0405;4.135,-.2896,2.2753;.379,.4831,1.3923;-2.3342,-2.4932,.5282;-1.3719,-2.5721,.3719;1.4936,3.5859,-.1723;1.3915,4.0453,-1.0148;.4586,-2.2048,.0865;.5038,-1.5834,.8496;.2644,-1.606,-.6677;-.3284,1.565,.194;-1.2231,1.8096,.5104;.1963,2.3868,.0722;-.2238,-.2661,-1.8444;-1.1359,-.5915,-1.9851;-.3031,.4349,-1.158;3.1763,-2.2112,-.2383;3.6047,-3.0755,-.2664;2.2129,-2.3806,-.1123;-2.8739,-1.1802,-1.7919;-2.7558,-1.6979,-.9553;-3.2733,-1.7866,-2.4279;-4.3126,1.0628,-1.1288;-4.1532,1.7197,-1.8177;-3.8227,.2598,-1.4199;2.5658,-.3465,-2.291;2.863,-1.0578,-1.6916;1.5921,-.3701,-2.2298;3.3968,1.6601,-.5165;3.4615,1.1243,.2983;3.0867,1.019,-1.1927;-2.9215,1.7648,1.1042;-3.3285,2.5227,1.5409;-2.4734,.2861,2.059;-3.4783,1.5636,.3132;-1.2247,-.4862,2.5358; 0.4083256 0.2399135 0.2166987 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= 1.70D-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= 487 483 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74458287615 -1070.74458288 1 1.067084012418e+03 -5.098284383555e+03 1.676757707171e+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. PT12741.300S Tue Nov 5 08:40:14 2024 -19.13089 -19.13044 -19.12967 -19.12925 -19.12484 -19.12059 -19.11954 -19.11857 -19.11677 -19.11596 -19.11559 -19.11469 -19.11422 -19.11324 -1.03049 -1.02638 -1.02091 -1.01730 -1.01612 -1.01386 -1.00886 -1.00677 -1.00530 -1.00140 -0.99766 -0.99507 -0.99140 -0.98627 -0.54972 -0.54572 -0.54065 -0.53815 -0.53591 -0.53380 -0.53148 -0.53025 -0.52644 -0.52382 -0.52178 -0.51938 -0.51807 -0.51621 -0.44168 -0.43360 -0.43051 -0.42119 -0.41671 -0.41413 -0.40245 -0.40121 -0.39688 -0.39137 -0.38605 -0.37957 -0.37813 -0.36340 -0.33230 -0.33136 -0.32909 -0.32653 -0.32477 -0.32349 -0.32235 -0.32109 -0.31976 -0.31727 -0.31633 -0.31443 -0.31342 -0.31248 0.00005 0.02342 0.03771 0.04651 0.05642 0.06003 0.07778 0.07858 0.08499 0.09501 0.10057 0.10800 0.11126 0.11745 0.11795 0.12880 0.13279 0.13758 0.14048 0.14282 0.14577 0.15265 0.15772 0.15984 0.16520 0.17296 0.17559 0.18351 0.18454 0.18792 0.19179 0.19681 0.20091 0.20445 0.20919 0.21674 0.21942 0.22429 0.22822 0.23001 0.23562 0.23761 0.24020 0.24336 0.24710 0.25080 0.25582 0.26144 0.26160 0.26599 0.26689 0.27504 0.27653 0.27775 0.27934 0.28208 0.28653 0.29002 0.29142 0.29615 0.29825 0.30301 0.31072 0.31252 0.32472 0.32983 0.33314 0.35377 0.36853 0.38004 0.38867 0.40398 0.42660 0.44223 0.44976 0.45859 0.46462 0.47903 0.48587 0.49196 0.50735 0.51234 0.51435 0.51930 0.52734 0.53722 0.54161 0.54567 0.55206 0.56285 0.56546 0.56781 0.57797 0.57974 0.58903 0.59771 0.61222 0.61300 0.61909 0.62486 0.63405 0.63837 0.65473 0.66124 0.66443 0.67319 0.68741 0.69494 0.70348 0.71534 0.72218 0.72555 0.94107 0.94951 0.95406 0.96577 0.96895 0.98015 0.98298 0.98825 0.99150 1.00214 1.01082 1.02005 1.02474 1.03196 1.03549 1.04064 1.04784 1.04961 1.05748 1.06563 1.06815 1.07285 1.07713 1.07969 1.08224 1.08823 1.09521 1.10014 1.10298 1.10835 1.11868 1.12152 1.12609 1.12950 1.13337 1.14825 1.15916 1.16969 1.17088 1.19005 1.20124 1.21513 1.24385 1.24906 1.25916 1.26466 1.28025 1.28609 1.29558 1.29739 1.30402 1.30929 1.31632 1.32941 1.33739 1.34338 1.35093 1.35525 1.36191 1.36895 1.37413 1.38411 1.39203 1.40330 1.40544 1.41381 1.42193 1.42838 1.43377 1.44481 1.45434 1.46253 1.47073 1.48817 1.50108 1.50427 1.50965 1.52720 1.54040 1.55827 1.56923 1.57454 1.58014 1.59386 1.59908 1.60955 1.61409 1.62648 1.63431 1.63638 1.65305 1.65994 1.67257 1.67586 1.69369 1.69819 1.70291 1.72133 1.72942 1.73823 1.75336 1.76415 1.77135 1.78455 1.79386 1.80218 1.80828 1.82713 1.84076 1.84738 1.86749 1.91832 2.01996 2.03188 2.04393 2.04627 2.04761 2.05800 2.21535 2.22825 2.23402 2.24020 2.26239 2.28364 2.28864 2.29494 2.31855 2.32865 2.33814 2.34096 2.34893 2.37355 2.39225 2.39866 2.41371 2.42068 2.43387 2.45661 2.49274 2.50794 2.55311 2.56358 2.56468 2.57412 2.60161 2.61209 2.67452 2.68631 2.69057 2.70037 2.71149 2.72252 2.73296 2.73424 2.74948 2.76006 2.76374 2.76993 2.78865 2.80318 2.81593 2.83134 2.83865 2.85011 2.87318 2.88568 2.88894 2.90709 3.06864 3.07698 3.07801 3.08039 3.08812 3.09125 3.09916 3.10280 3.11238 3.11725 3.12137 3.12493 3.13535 3.13590 3.14204 3.14367 3.14582 3.14937 3.15652 3.16236 3.16365 3.16507 3.17061 3.17256 3.18067 3.19167 3.21016 3.21693 3.29358 3.30409 3.30647 3.31580 3.32126 3.33532 3.33735 3.34475 3.34837 3.36140 3.36362 3.37852 3.39909 3.41987 3.67781 3.68338 3.69726 3.70307 3.71152 3.71802 3.72642 3.73460 3.73631 3.76104 3.76805 3.77319 3.79053 3.84757 3.90422 3.90775 3.92144 3.92431 3.92897 3.93453 3.94102 3.94343 3.95323 3.97244 3.97770 3.99301 4.01085 4.03420 5.00585 5.01183 5.02154 5.02797 5.03094 5.03810 5.04265 5.04770 5.05158 5.06345 5.09001 5.09714 5.11394 5.22746 5.36307 5.38840 5.39313 5.41100 5.41780 5.43057 5.45572 5.46262 5.48026 5.48941 5.49800 5.51693 5.52638 5.57132 5.64878 5.65625 5.66338 5.67216 5.67655 5.68118 5.70207 5.72366 5.73103 5.74109 5.75062 5.76337 5.78182 5.80106 49.87873 49.88637 49.91242 49.92091 49.92448 49.92745 49.93483 49.94166 49.94282 49.95101 49.95555 49.96242 49.97525 49.99595 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 -0.752219 0.394887 0.418428 -0.740804 0.393696 -0.846035 0.455289 0.355634 0.377656 -0.779979 0.383748 -0.751407 0.316830 -0.789417 0.390504 0.385469 -0.845055 0.421233 0.446802 -0.834001 0.426894 0.398050 -0.765968 0.358436 0.415896 -0.753892 0.416031 0.342088 -0.723988 0.311930 0.411348 -0.746417 0.365625 0.386530 -0.741623 0.360602 0.370567 -0.774537 0.348353 0.398420 0.425375 0.369020 -0.00000 -0.1247 0.1685 -1.9137 1.9252 -93.9330 -88.4762 -104.1877 -35.5453 31.8235 3.3015 1.5993 7.0561 -8.6554 -35.5453 31.8235 3.3015 62.7581 14.2863 -16.2519 -6.9837 -38.0790 30.7975 -18.9884 16.0847 -46.6004 -41.4415 -3864.7045 -1700.6287 -1398.3799 -451.1874 422.3735 -380.2515 -46.5263 319.2774 33.6534 -747.0870 -725.4956 -412.5086 92.8537 10.7746 -32.0358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF128water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7445829 RMSD=3.787e-09 Dipole=-0.7267034,-0.0096698,-0.2133241 Quadrupole=-1.0787199,3.1671736,-2.0884538,-18.1231572,-2.9068713,-30.8983417 PG=C01 [X(H28O14)] 0 2.1059984795 2.328932223 1.2509524906 0 0.5998340939 2.2603284841 2.2585542183 0 0.4874490141 -1.8763553227 -3.1152136379 0 1.9201777744 -3.2728843423 0.1980957246 0 1.2047484957 -3.4669421073 0.8432880831 0 2.0035023114 -0.5007256486 0.5683211173 0 2.1338849537 -1.4613867676 0.4358228444 0 2.6122118079 -3.9263715134 0.3569654404 0 1.4923112831 -0.197966954 -0.2172175075 0 -0.2203679343 2.0681033394 2.7658115182 0 -0.283455014 1.0931347846 2.7189618672 0 0.6874232273 -1.0801084097 -3.6656742899 0 -0.0563432575 -0.9998162099 -4.2751644958 0 -0.2917764439 -0.7007510377 2.1280650561 0 0.5773079812 -0.607121652 1.6738550387 0 -0.9326518638 -0.5055195954 1.4094965665 0 0.4560321164 0.5218273359 -1.4479650682 0 0.7146155194 1.4629479239 -1.536408523 0 0.5531123119 0.0867806434 -2.3236567739 0 -1.8741329658 0.0290299276 -0.0891636406 0 -2.1733604723 0.8817624179 0.2862591182 0 -1.077936846 0.2482950308 -0.6247105984 0 -0.3144459969 -3.4190270286 1.8086881816 0 -0.4622389955 -3.9449707687 2.6041390167 0 -0.328969933 -2.4742251261 2.0913358164 0 -2.2876426188 2.5504975572 1.06522462 0 -1.5590516801 2.4471319095 1.7288341715 0 -3.0684274485 2.8201754862 1.5646312434 0 -1.3638939319 4.2906209393 -0.8477638139 0 -1.8913772111 4.148364323 -1.6434519019 0 -1.7497202172 3.687856344 -0.1714957614 0 -2.0219692676 -2.7795655332 -0.3681432841 0 -1.5426420255 -3.1031788677 0.4186103147 0 -2.0726620543 -1.8134367573 -0.2397540283 0 0.1864665545 -3.2153604449 -2.0410615607 0 0.8845087563 -3.2698591144 -1.359173928 0 -0.6305079918 -3.0415154036 -1.5246554283 0 1.1004073194 3.1902633097 -1.2096073589 0 1.6284963119 3.7185443315 -1.8202465394 0 1.7942884746 2.6600054917 0.382976234 0 0.2296424014 3.6488413442 -1.1216061979 0 2.2456949337 1.3770860408 1.1133628435 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:2.106,2.3289,1.251;.5998,2.2603,2.2586;.4874,-1.8764,-3.1152;1.9202,-3.2729,.1981;1.2047,-3.4669,.8433;2.0035,-.5007,.5683;2.1339,-1.4614,.4358;2.6122,-3.9264,.357;1.4923,-.198,-.2172;-.2204,2.0681,2.7658;-.2835,1.0931,2.719;.6874,-1.0801,-3.6657;-.0563,-.9998,-4.2752;-.2918,-.7008,2.1281;.5773,-.6071,1.6739;-.9327,-.5055,1.4095;.456,.5218,-1.448;.7146,1.4629,-1.5364;.5531,.0868,-2.3237;-1.8741,.029,-.0892;-2.1734,.8818,.2863;-1.0779,.2483,-.6247;-.3144,-3.419,1.8087;-.4622,-3.945,2.6041;-.329,-2.4742,2.0913;-2.2876,2.5505,1.0652;-1.5591,2.4471,1.7288;-3.0684,2.8202,1.5646;-1.3639,4.2906,-.8478;-1.8914,4.1484,-1.6435;-1.7497,3.6879,-.1715;-2.022,-2.7796,-.3681;-1.5426,-3.1032,.4186;-2.0727,-1.8134,-.2398;.1865,-3.2154,-2.0411;.8845,-3.2699,-1.3592;-.6305,-3.0415,-1.5247;1.1004,3.1903,-1.2096;1.6285,3.7185,-1.8202;1.7943,2.66,.383;.2296,3.6488,-1.1216;2.2457,1.3771,1.1134; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF128/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 CONF128 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 1283.7293244658 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) -0.0450743343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.813422 0.000000 6.274357 6.782490 0.000000 5.702928 6.050227 3.870533 0.000000 5.879677 5.930475 4.325994 0.982736 0.000000 2.912637 3.528540 4.214167 2.798012 3.084162 0.000000 3.877078 4.418917 3.936091 1.839486 2.247571 0.978481 0.000000 6.339108 6.777976 4.557764 0.964985 1.558377 3.485721 2.512203 0.000000 2.986194 3.601274 3.496444 3.132199 3.448705 0.984911 1.560227 3.935081 0.000000 2.788335 0.983357 7.116615 6.300893 6.030239 4.046411 4.840316 7.054061 4.119078 0.000000 3.064594 1.534443 6.591644 5.502080 5.150457 3.520770 4.193070 6.257744 3.666257 0.978130 0.000000 6.148750 6.801667 0.988436 4.610496 5.127898 4.471517 4.365765 5.290336 3.649366 7.217987 6.813895 0.000000 6.803988 7.331343 1.552262 5.392915 5.820277 5.286909 5.215702 6.094468 4.416812 7.682082 7.304097 0.964942 0.000000 3.962024 3.095156 5.429660 3.902998 3.397360 2.782286 3.053864 4.687704 2.989333 2.842248 1.888718 5.888137 6.414532 0.000000 3.337088 2.926542 4.955220 3.329783 3.043369 1.807638 2.164584 4.110043 2.140279 2.997580 2.173484 5.361568 5.995545 0.985079 0.000000 4.158443 3.274038 4.936485 4.155050 3.695821 3.054276 3.356393 5.037470 2.936194 2.995075 2.166068 5.358372 5.773008 0.982434 1.536290 0.000000 3.643099 4.096505 2.920956 4.387833 4.660547 2.739651 3.208892 5.262448 1.762588 4.539207 4.270423 2.745537 3.251305 3.852520 3.321896 3.339008 0.000000 3.233459 3.879527 3.700699 5.185556 5.496090 3.153907 3.802073 6.019178 2.259140 4.444041 4.386466 3.316873 3.763027 4.372961 3.822281 3.907264 0.979998 0.000000 4.496280 5.071800 2.117729 4.417630 4.804489 3.288211 3.537003 5.247001 2.323846 5.516031 5.209664 1.783446 2.315278 4.599116 4.057362 4.061373 0.982612 1.593637 0.000000 4.788205 4.075658 4.285387 5.038050 4.750873 3.968499 4.308267 5.997626 3.376518 3.878613 3.398256 4.536870 4.678193 2.820024 3.085853 1.848814 2.742054 3.294276 3.299669 0.000000 4.619291 3.671648 5.124172 5.833174 5.534721 4.408743 4.905617 6.784162 3.854407 3.371908 3.087793 5.258403 5.369235 3.071963 3.421750 2.173838 3.170298 3.464145 3.857112 0.978587 0.000000 4.240826 3.895691 3.628661 4.697276 4.600941 3.388159 3.789926 5.657625 2.640336 3.942432 3.539082 3.758805 3.990896 3.016042 2.958881 2.174245 1.762279 2.349429 2.360683 0.984285 1.559198 0.000000 6.261682 5.770040 5.221846 2.758425 1.800624 3.927834 3.422198 3.306089 4.212350 5.570775 4.603169 6.036798 6.552287 2.737068 2.953001 3.005005 5.170083 6.006856 5.488134 4.233623 4.926474 4.466945 0.000000 6.912946 6.305011 6.155654 3.452051 2.471428 4.699708 4.196385 3.808199 5.081374 6.020108 5.042584 6.988542 7.494231 3.283392 3.617641 3.671278 6.100414 6.911925 6.447413 5.003999 5.621197 5.328042 0.964988 0.000000 5.450288 4.827695 5.303974 3.046454 2.212556 3.413898 3.135637 3.710434 3.718580 4.593415 3.622436 6.009974 6.540683 1.774244 2.117004 2.169133 4.703106 5.454441 5.179670 3.661747 4.233525 3.917904 0.986282 1.563272 0.000000 4.403143 3.137795 6.691354 7.236673 6.961008 5.288743 6.003438 8.152303 4.846315 2.719986 2.979181 6.664362 6.789932 3.960269 4.306847 3.360620 4.237850 4.118836 5.062046 2.803819 1.845135 3.101517 6.330993 6.920366 5.489730 0.000000 3.697964 2.230759 6.807753 6.867808 6.587796 4.767436 5.530477 7.739703 4.482687 1.735240 2.107322 6.825599 7.084320 3.416802 3.727670 3.035211 4.226040 4.098779 5.143460 3.041646 2.215577 3.256613 5.997269 6.544321 5.085692 0.990912 0.000000 5.207149 3.775063 7.523470 7.992433 7.635982 6.143736 6.831547 8.901911 5.751913 3.181177 3.474366 7.528262 7.600540 4.519311 5.004966 3.955484 5.174935 5.076409 5.975431 3.457148 2.488539 3.920439 6.824341 7.323933 5.984373 0.965276 1.563438 0.000000 4.504774 4.198515 6.826448 8.311772 8.344901 6.025086 6.853294 9.207592 5.357510 4.393764 4.910478 6.402598 6.437817 5.909212 5.840780 5.318285 4.228023 3.576334 4.850304 4.358552 3.682602 4.058562 8.221724 8.975165 7.447987 2.746064 3.174176 3.299590 0.000000 5.259936 4.999646 6.642450 8.543663 8.588525 6.455700 7.210785 9.459669 5.689823 5.153772 5.563317 6.170618 6.066055 6.347990 6.301871 5.647857 4.324386 3.743543 4.789016 4.402843 3.804469 4.112184 8.465778 9.251299 7.761987 3.169721 3.791694 3.666242 0.965192 0.000000 4.328579 3.669248 6.680633 7.877605 7.807036 5.672586 6.478112 8.791029 5.060878 3.686501 4.151778 6.393938 6.456152 5.164635 5.221802 4.555386 4.064290 3.589729 4.785664 3.661867 2.874574 3.533734 7.515912 8.223248 6.716412 1.764206 2.277500 2.346486 0.984645 1.548802 0.000000 6.764491 6.258908 3.828755 4.013043 3.514507 4.719587 4.433405 4.828725 4.363210 6.047093 5.248853 4.593765 4.721865 3.680502 3.955441 3.085110 4.266814 5.181955 4.320997 2.826286 3.722430 3.181975 2.839567 3.553222 3.001419 5.525821 5.650661 6.015629 7.116926 7.045543 6.476136 0.000000 6.596454 6.061585 4.256087 3.473982 2.803717 4.401172 4.026491 4.236066 4.249173 5.830945 4.948355 5.074188 5.353946 3.202899 3.507154 2.846362 4.540867 5.455898 4.699793 3.190369 4.036716 3.540741 1.881633 2.579229 2.160230 5.739093 5.702886 6.223143 7.503594 7.547092 6.819770 0.976453 0.000000 6.069813 5.475340 3.850506 4.273695 3.827333 4.357902 4.274971 5.173839 3.913986 5.246977 4.517014 4.460131 4.583891 3.164837 3.484169 2.393804 3.647948 4.492764 3.853332 1.859240 2.747895 2.321294 3.140917 3.901875 2.985144 4.559946 4.721396 5.071264 6.175075 6.127504 5.511186 0.975940 1.542012 0.000000 6.727640 6.974291 1.742793 2.832470 3.069147 4.180878 3.606081 3.484295 3.759827 7.154476 6.437529 2.729400 3.155758 4.892197 4.555905 4.527915 3.793547 4.734996 3.334430 4.310690 5.269879 3.949896 3.887540 4.746687 4.229854 7.001096 7.023017 7.747454 7.756761 7.661591 7.409352 2.804597 3.008718 3.211504 0.000000 6.296925 6.614527 2.276661 1.870216 2.234331 3.554643 2.837874 2.522122 3.333168 6.835942 6.085314 3.186502 3.813305 4.488296 4.047692 4.313836 3.816852 4.739171 3.508145 4.483938 5.412391 4.094879 3.390442 4.239971 3.743205 7.058102 6.941957 7.827060 7.904285 7.925680 7.533893 3.109686 3.013198 3.481254 0.977345 0.000000 6.635825 6.628421 2.266562 3.086649 3.025940 4.215943 3.739271 3.852103 3.781735 6.684648 5.934987 3.188734 3.473255 4.351584 4.197090 3.889963 3.726106 4.701030 3.438836 3.610469 4.588236 3.439905 3.369509 4.229833 3.672620 6.381550 6.447685 7.060210 7.399747 7.300567 6.954719 1.828197 2.147574 2.288877 0.982011 1.541039 0.000000 2.794183 3.625396 5.447722 6.665278 6.967327 4.195237 5.041167 7.442190 3.552257 4.336778 4.663333 4.943571 5.319067 5.312083 4.796678 4.965063 2.755464 1.799792 3.342490 4.482932 4.276020 3.707083 7.402340 8.240030 6.710125 4.130744 4.032295 5.021210 2.722958 3.171270 3.073841 6.789415 7.017422 6.003832 6.523697 6.465459 6.475368 0.000000 3.404599 4.452096 5.855069 7.282778 7.674972 4.862934 5.672473 8.009537 4.234065 5.212886 5.581465 5.226690 5.579268 6.229509 5.659075 5.901986 3.425239 2.450195 3.820940 5.373786 5.190261 4.560342 8.239485 9.092625 7.581724 5.002641 4.936894 5.858802 3.198030 3.550424 3.759211 7.593414 7.848854 6.841005 7.085707 7.043003 7.133644 0.964800 0.000000 0.979875 2.259260 5.875690 5.937105 6.172433 3.173065 4.135697 6.637020 2.935886 3.176018 3.496989 5.621848 6.206239 4.323388 3.717732 4.302383 3.116903 2.506527 3.935463 4.538972 4.348993 3.883485 6.590452 7.324697 5.812662 4.140002 3.619605 5.006792 3.761349 4.461587 3.731476 6.687072 6.659630 5.945821 6.555988 6.247086 6.482749 1.816306 2.449935 0.000000 3.300289 3.672941 5.879518 7.246365 7.446208 4.818853 5.671522 8.077541 4.148516 4.220576 4.641645 5.389324 5.624654 5.454466 5.103792 5.001612 3.152139 2.277145 3.773306 4.312174 3.925969 3.677007 7.670555 8.486805 6.937362 3.510742 3.573310 4.333569 1.739606 2.240663 2.195930 6.852874 7.148639 5.992892 6.925643 6.953683 6.757454 0.988064 1.565167 2.385305 0.000000 0.971832 2.190990 5.617577 4.750358 4.961967 1.970255 2.920358 5.369649 2.195182 3.047878 3.009182 5.595106 6.323391 3.433044 2.652310 3.705913 3.239562 3.061513 4.042626 4.498478 4.522996 3.916835 5.480921 6.154641 4.734757 4.682986 3.999987 5.525038 5.036252 5.691694 4.791019 6.138857 5.908211 5.537018 5.939813 5.436944 5.895398 3.161564 3.803870 1.543734 3.770998 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:-2.1948,-.5376,2.5108;-2.3869,-1.8183,1.2415;2.2072,2.9192,-.3248;3.4284,-.1932,1.6253;3.481,-.9825,1.0421;.6591,-.2184,2.0244;1.6365,-.1748,2.0405;4.135,-.2896,2.2753;.379,.4831,1.3923;-2.3342,-2.4932,.5282;-1.3719,-2.5721,.3719;1.4936,3.5859,-.1723;1.3915,4.0453,-1.0148;.4586,-2.2048,.0865;.5038,-1.5834,.8496;.2644,-1.606,-.6677;-.3284,1.565,.194;-1.2231,1.8096,.5104;.1963,2.3868,.0722;-.2238,-.2661,-1.8444;-1.1359,-.5915,-1.9851;-.3031,.4349,-1.158;3.1763,-2.2112,-.2383;3.6047,-3.0755,-.2664;2.2129,-2.3806,-.1123;-2.8739,-1.1802,-1.7919;-2.7558,-1.6979,-.9553;-3.2733,-1.7866,-2.4279;-4.3126,1.0628,-1.1288;-4.1532,1.7197,-1.8177;-3.8227,.2598,-1.4199;2.5658,-.3465,-2.291;2.863,-1.0578,-1.6916;1.5921,-.3701,-2.2298;3.3968,1.6601,-.5165;3.4615,1.1243,.2983;3.0867,1.019,-1.1927;-2.9215,1.7648,1.1042;-3.3285,2.5227,1.5409;-2.4734,.2861,2.059;-3.4783,1.5636,.3132;-1.2247,-.4862,2.5358; 0.4083256 0.2399135 0.2166987 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 9.25D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 861 857 857 858 861 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75553636019 -1070.78188573283 -0.026349372635 -1070.78199318736 -0.000107454532 -1070.78201235217 -0.000019164812 -1070.78202231869 -0.000009966511 -1070.78202240202 -0.000000083332 -1070.78202241927 -0.000000017258 -1070.78202241981 -0.000000000538 -1070.78202242 8 1.066988915380e+03 -5.098615870856e+03 1.677146851966e+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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1.93728 1.94089 1.95724 1.96715 2.01124 2.05242 2.05639 2.07516 2.09142 2.10741 2.13701 2.15752 2.15933 2.17773 2.18030 2.20475 2.20801 2.21492 2.22796 2.23798 2.24320 2.25940 2.26602 2.27320 2.29396 2.31777 2.34061 2.35328 2.36127 2.36224 2.38161 2.39852 2.69559 2.69962 2.72912 2.73185 2.74890 2.75736 2.75950 2.77018 2.77726 2.78356 2.80301 2.80719 2.82064 2.83585 2.84126 2.86845 2.87372 2.88838 2.89704 2.91500 2.94893 2.97354 2.97919 2.99234 3.00355 3.05340 3.06811 3.09941 3.11995 3.12506 3.14151 3.14833 3.15792 3.18286 3.18820 3.19454 3.20702 3.21766 3.22646 3.23067 3.23871 3.24365 3.26211 3.26464 3.27008 3.28059 3.29621 3.30067 3.31499 3.31725 3.32337 3.32922 3.34325 3.34609 3.35386 3.35748 3.36817 3.38277 3.38814 3.39401 3.40965 3.41946 3.42077 3.42753 3.43506 3.44726 3.45199 3.45822 3.46069 3.46569 3.47022 3.47651 3.48252 3.48799 3.49860 3.50520 3.50627 3.51230 3.52486 3.52763 3.52977 3.53797 3.54359 3.55713 3.56310 3.57189 3.57597 3.58904 3.59448 3.59817 3.60946 3.62524 3.63962 3.64179 3.65011 3.67997 3.69569 3.79232 3.79613 3.82357 3.83115 3.84709 3.86244 3.86628 3.91486 3.93248 3.94390 3.95939 3.99501 4.00538 4.01266 4.01660 4.02473 4.03896 4.05062 4.05678 4.06501 4.09133 4.10206 4.11830 4.12862 4.13690 4.14338 4.15459 4.16789 4.17000 4.17713 4.18787 4.19530 4.20676 4.21952 4.22595 4.23772 4.24643 4.24929 4.25508 4.26541 4.29041 4.29735 4.30554 4.33058 4.34457 4.35227 4.36335 4.37330 4.37752 4.38611 4.39415 4.40632 4.42584 4.44371 4.45996 4.46953 4.51081 4.63668 4.63956 4.64850 4.64880 4.65759 4.65973 4.72144 4.75416 4.76519 4.77451 4.78850 4.79226 4.80834 4.84036 4.84749 4.85046 4.85785 4.86786 4.88462 4.88899 4.89737 4.90275 4.91219 4.92414 4.93676 4.94591 4.96875 4.97795 5.02149 5.02381 5.04013 5.04383 5.04857 5.05448 5.06253 5.07862 5.10138 5.13320 5.15873 5.16111 5.16891 5.18458 5.19098 5.20455 5.21242 5.21883 5.22729 5.23253 5.24149 5.25570 5.26646 5.27301 5.27863 5.28604 5.28674 5.28883 5.29943 5.30386 5.31433 5.31678 5.32507 5.33116 5.33176 5.33859 5.34539 5.35091 5.35845 5.36392 5.36633 5.37628 5.38085 5.38628 5.39493 5.40321 5.40499 5.40928 5.41889 5.42938 5.42991 5.43357 5.43847 5.44983 5.45151 5.45569 5.46311 5.46751 5.48295 5.48479 5.48785 5.50360 5.51145 5.52860 5.53830 5.55209 5.55875 5.56633 5.56860 5.57569 5.58145 5.58531 5.59109 5.59219 5.59399 5.59503 5.60168 5.60825 5.61276 5.61925 5.62360 5.63079 5.63521 5.64383 5.66183 5.66987 5.67607 5.68060 5.69957 5.71455 5.72340 5.74235 5.75371 5.75866 5.76280 5.77279 5.78689 5.80359 5.82105 5.82744 5.85006 5.85597 5.87806 5.90168 5.91559 5.91724 5.93612 5.94097 5.96015 5.96528 5.97715 5.99067 6.93759 6.95105 6.95181 6.95825 6.97624 6.98066 6.99206 6.99618 6.99851 7.00371 7.01059 7.01397 7.02340 7.02585 7.03529 7.04493 7.05897 7.06637 7.07623 7.07977 7.09450 7.09696 7.10923 7.12055 7.13512 7.16601 7.17816 7.21850 14.36326 14.36643 14.37067 14.37286 14.37667 14.38373 14.38563 14.38942 14.39118 14.39304 14.39520 14.39788 14.39847 14.40111 14.40743 14.40995 14.41166 14.41634 14.42118 14.42396 14.42968 14.43229 14.43848 14.44757 14.45238 14.45469 14.46011 14.46157 14.46310 14.46970 14.47791 14.48604 14.48832 14.49530 14.49886 14.50038 14.50664 14.51067 14.52500 14.53628 14.54208 14.57363 14.66569 14.66774 14.67614 14.67820 14.68061 14.68296 14.68677 14.69080 14.69969 14.70469 14.71743 14.73683 14.75552 14.80829 15.05016 15.05652 15.06007 15.06152 15.06303 15.06610 15.06693 15.08109 15.08352 15.08596 15.08879 15.09056 15.12765 15.14334 50.00936 50.01896 50.02181 50.03308 50.04735 50.05262 50.05961 50.06320 50.07458 50.08779 50.09263 50.10473 50.11075 50.14823 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 -0.789048 0.425899 0.517455 -0.722375 0.420786 -0.931316 0.448954 0.317189 0.480855 -0.849704 0.399811 -0.828616 0.291391 -0.842085 0.428297 0.412584 -0.877280 0.436618 0.458849 -0.875485 0.413560 0.458892 -0.753090 0.315919 0.457776 -0.778323 0.488494 0.302864 -0.799227 0.293656 0.494763 -0.779295 0.385360 0.384034 -0.831960 0.393931 0.423269 -0.772469 0.298897 0.435919 0.484512 0.359742 -0.00000 -0.2017 0.1699 -1.8066 1.8258 -92.1751 -87.5913 -102.8339 -34.3888 30.7229 3.3029 2.0250 6.6088 -8.6338 -34.3888 30.7229 3.3029 59.1847 14.1988 -15.9160 -7.3363 -37.1396 30.5990 -18.1851 15.5106 -44.7192 -40.2262 -3813.6181 -1682.9667 -1380.3746 -440.5594 407.5970 -369.2120 -42.9599 307.9290 31.3806 -740.0975 -717.0912 -411.8595 91.2507 10.1700 -28.5944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7820224 RMSD=6.358e-09 Dipole=-0.6887882,0.0240759,-0.2023925 Quadrupole=-1.2091006,3.4182461,-2.2091456,-17.5349716,-2.8941106,-29.8395736 PG=C01 [X(H28O14)] 0 2.1059984795 2.328932223 1.2509524906 0 0.5998340939 2.2603284841 2.2585542183 0 0.4874490141 -1.8763553227 -3.1152136379 0 1.9201777744 -3.2728843423 0.1980957246 0 1.2047484957 -3.4669421073 0.8432880831 0 2.0035023114 -0.5007256486 0.5683211173 0 2.1338849537 -1.4613867676 0.4358228444 0 2.6122118079 -3.9263715134 0.3569654404 0 1.4923112831 -0.197966954 -0.2172175075 0 -0.2203679343 2.0681033394 2.7658115182 0 -0.283455014 1.0931347846 2.7189618672 0 0.6874232273 -1.0801084097 -3.6656742899 0 -0.0563432575 -0.9998162099 -4.2751644958 0 -0.2917764439 -0.7007510377 2.1280650561 0 0.5773079812 -0.607121652 1.6738550387 0 -0.9326518638 -0.5055195954 1.4094965665 0 0.4560321164 0.5218273359 -1.4479650682 0 0.7146155194 1.4629479239 -1.536408523 0 0.5531123119 0.0867806434 -2.3236567739 0 -1.8741329658 0.0290299276 -0.0891636406 0 -2.1733604723 0.8817624179 0.2862591182 0 -1.077936846 0.2482950308 -0.6247105984 0 -0.3144459969 -3.4190270286 1.8086881816 0 -0.4622389955 -3.9449707687 2.6041390167 0 -0.328969933 -2.4742251261 2.0913358164 0 -2.2876426188 2.5504975572 1.06522462 0 -1.5590516801 2.4471319095 1.7288341715 0 -3.0684274485 2.8201754862 1.5646312434 0 -1.3638939319 4.2906209393 -0.8477638139 0 -1.8913772111 4.148364323 -1.6434519019 0 -1.7497202172 3.687856344 -0.1714957614 0 -2.0219692676 -2.7795655332 -0.3681432841 0 -1.5426420255 -3.1031788677 0.4186103147 0 -2.0726620543 -1.8134367573 -0.2397540283 0 0.1864665545 -3.2153604449 -2.0410615607 0 0.8845087563 -3.2698591144 -1.359173928 0 -0.6305079918 -3.0415154036 -1.5246554283 0 1.1004073194 3.1902633097 -1.2096073589 0 1.6284963119 3.7185443315 -1.8202465394 0 1.7942884746 2.6600054917 0.382976234 0 0.2296424014 3.6488413442 -1.1216061979 0 2.2456949337 1.3770860408 1.1133628435