Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF6 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8313,-3.2304,-.2987;-1.0958,-3.3425,1.1552;2.5954,-1.6432,.1159;-2.1678,2.1705,1.3782;-2.0484,1.2282,1.1506;-.3533,-.1604,-1.78;-.7176,-.202,-.8623;-1.3283,2.3947,1.8191;-.958,.4411,-2.273;-1.844,-3.0997,.5617;-2.6085,-3.5889,.8809;2.9142,-.7818,.4451;2.6576,-.1408,-.2457;1.1248,3.4341,-.2213;1.4577,2.6293,-.6691;.2071,3.5238,-.5379;-1.6099,3.406,-.939;-1.8818,2.9605,-.0965;-2.0932,4.2382,-.9598;.9116,-.2271,2.2353;1.6511,-.413,1.6149;.8758,.7465,2.3139;.3943,-3.5451,2.0286;.4863,-2.6785,2.4397;.9852,-3.5,1.2474;-1.9669,1.66,-3.0037;-1.8936,2.3325,-2.2923;-1.4282,2.0107,-3.7199;.5213,2.5182,2.2246;.866,3.1242,2.8874;.8079,2.8807,1.3486;-.3457,-2.9569,-1.8517;-.368,-1.9873,-1.9697;-.9802,-3.1151,-1.1309;1.9603,1.0765,-1.3855;2.4136,1.1569,-2.2308;1.0991,.6246,-1.5861;-1.3235,-.3904,.7234;-1.6584,-1.3094,.7339;1.0755,-3.1494,-.9331;-.5073,-.3978,1.2821;2.3712,-3.9595,-.6193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520719/Gau-1837405.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520719/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF6/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 CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 25 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 35 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8097 1.7829 0.9901 0.9623 0.9854 1.739 0.9757 0.9767 0.9744 1.6973 1.8242 0.9882 0.9852 1.8368 1.6623 1.708 1.8976 1.7429 0.9621 1.9003 1.8081 0.9767 1.7606 1.8076 0.9793 0.975 1.6945 1.7824 1.8645 0.9911 0.9626 1.7505 0.983 0.9774 1.7178 1.809 0.9635 0.9805 0.9817 0.9624 0.9619 0.9904 0.977 0.9733 1.7032 0.9625 0.9931 0.9782 0.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 25 25 40 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 16 16 16 18 18 19 21 21 22 2 2 24 9 9 27 8 8 8 22 22 30 33 33 34 10 13 13 13 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 39 25 40 42 40 42 42 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 18 19 27 19 27 27 22 41 41 24 25 25 27 28 28 22 30 31 30 31 31 34 40 40 32 15 36 37 36 37 37 7 39 41 39 41 41 38 97.7208 113.4121 120.2675 101.8731 116.1446 106.0667 102.8333 103.0598 98.0995 163.572 105.3184 92.9297 103.5124 123.4148 107.8315 119.262 162.0725 106.1546 100.9106 96.2386 130.7354 123.603 92.6486 104.7692 100.0599 98.2798 104.2987 102.636 98.9097 96.4808 116.0565 111.2828 105.6196 109.7029 115.6043 105.4662 104.6214 96.5112 101.0314 96.3648 103.951 97.5869 104.0453 104.35 97.924 122.5104 96.7113 120.8523 110.2091 105.9647 103.6364 101.3246 97.2468 162.6908 116.2325 115.3557 98.9451 114.3984 103.481 105.6084 105.0991 134.0339 101.6723 103.5932 103.4442 105.6261 164.6614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 2 3 7 9 13 15 16 18 21 22 25 27 31 33 37 40 41 2 3 7 9 13 15 16 18 21 22 25 27 31 33 37 40 41 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 1 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 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 -2 173.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0641 176.5299 174.4497 171.6373 174.8354 171.3112 175.9936 177.4765 168.6578 171.0717 173.057 178.1585 171.1517 177.5549 173.073 184.1987 189.4099 173.9152 181.9728 175.4357 179.4939 181.5551 172.914 184.9341 181.6929 183.5019 174.6938 181.259 186.4882 170.4539 184.4898 177.6005 184.6268 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 25 25 40 40 42 42 3 3 40 40 42 42 3 3 25 25 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 37 37 7 7 7 9 9 9 33 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 8 18 5 18 4 4 4 4 4 4 2 11 39 2 11 34 3 3 13 13 3 3 3 21 21 21 15 15 15 31 31 31 15 15 15 16 16 16 16 16 16 31 31 31 16 16 18 18 19 19 21 21 21 41 41 41 21 21 21 22 22 22 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 8 8 8 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 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 32 32 38 38 38 12 12 12 12 12 12 23 23 23 23 23 23 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 5 5 8 8 38 38 38 29 29 29 34 34 34 39 39 39 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 29 29 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 34 34 39 39 39 13 21 13 21 13 21 2 24 2 24 2 24 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 34 40 34 40 34 40 13 15 36 13 15 36 13 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 38 38 29 29 7 39 41 22 30 31 32 32 32 38 38 38 22 41 22 41 15 36 37 15 36 37 18 19 27 18 19 27 8 22 30 8 22 30 13 36 37 13 36 37 9 28 9 28 9 28 8 30 31 8 30 31 5 7 39 5 7 39 10 10 10 10 10 -126.1626 -26.0431 -20.9527 79.1668 108.389 -151.4915 112.1203 10.7219 -3.036 -104.4345 -117.0584 141.5431 1.3163 -103.5815 102.9962 -1.9016 -135.639 119.4632 -88.9382 152.5096 24.9752 15.6876 -102.8646 129.601 48.994 155.2045 153.3327 -100.4568 -59.0284 47.1822 19.5839 -78.6187 -88.9066 172.8907 124.414 26.2113 59.3877 -59.4677 179.0133 170.2741 51.4187 -70.1003 -40.6945 -159.5499 78.9311 -34.692 109.1253 -141.3387 -160.0793 -16.262 93.2741 79.4916 -136.6911 -27.1551 -111.188 144.0736 109.4609 4.7225 16.6366 -88.1018 -27.2149 74.3913 43.4199 -62.0369 -69.302 163.8671 38.2538 -57.1468 168.2097 54.4186 -49.5349 -172.2156 47.3401 61.1765 175.2984 -40.1071 -153.7355 -52.9372 -47.2852 53.513 143.4232 -77.1267 34.9767 42.2038 -178.3462 -66.2427 95.9595 -154.3082 -16.5335 -7.5991 102.1331 -120.0921 -100.0398 -0.6495 134.0134 6.2139 105.6043 -119.7329 -127.25 93.3051 -21.1185 -25.6498 -165.0947 80.4817 48.1861 -57.241 -55.9738 -161.401 -176.1533 78.4195 126.2865 -98.6753 27.7007 21.3468 156.385 -77.239 -127.147 -19.5396 90.04 -19.8822 87.7251 -162.6953 -61.9375 41.627 176.1103 48.7698 -59.6519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1296.3222289969 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= 1.18D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 25 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00133 0.00244 0.00273 0.00364 0.00372 0.00403 0.00432 0.00462 0.00473 0.00530 0.00615 0.00699 0.00839 0.00866 0.00930 0.01143 0.01264 0.01367 0.01580 0.01740 0.01857 0.02069 0.02434 0.02548 0.02579 0.02836 0.03008 0.03173 0.03417 0.03575 0.03755 0.03886 0.03890 0.04005 0.04132 0.04202 0.04242 0.04311 0.04335 0.04511 0.04607 0.04687 0.04756 0.04845 0.04925 0.05048 0.05170 0.05216 0.05309 0.05324 0.05383 0.05522 0.05540 0.05637 0.05771 0.05824 0.05831 0.05904 0.06022 0.06099 0.06102 0.06188 0.06231 0.06293 0.06503 0.06564 0.06599 0.06736 0.06825 0.06845 0.06959 0.06969 0.07028 0.07142 0.07261 0.07447 0.07488 0.07640 0.07844 0.07983 0.08152 0.08380 0.08604 0.09217 0.09566 0.09853 0.10426 0.11250 0.12586 0.14127 0.14495 0.38309 0.39573 0.40626 0.41458 0.42546 0.44420 0.46713 0.47013 0.47868 0.48130 0.48552 0.48812 0.49030 0.49346 0.49628 0.50089 0.50496 0.51240 0.51487 0.52073 0.53570 0.54928 0.54944 0.54986 0.55006 0.55052 0.55949 0.65982 -1.92815057e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.44215 3.46117 1.86791 1.82345 1.86392 3.36347 1.84984 1.85095 1.84882 3.29746 3.44460 1.86554 1.85790 3.49332 3.24823 3.30282 3.51888 3.39203 1.82310 3.51626 3.48678 1.85188 3.35967 3.41542 1.85277 1.85003 3.29307 3.42569 3.48120 1.87084 1.82412 3.36132 1.86217 1.85310 3.36269 3.42027 1.83818 1.85202 1.85860 1.82398 1.82332 1.87040 1.84930 1.84716 3.31744 1.82411 1.87294 1.84801 1.86273 1.57700 1.96153 2.12665 1.76842 2.13902 1.85721 1.80073 1.78841 1.73133 2.86428 1.83488 1.57919 1.82299 2.26083 1.83852 2.03902 2.86988 1.86314 1.79862 1.63046 2.29511 2.21220 1.53429 1.83533 1.73459 1.73287 1.83051 1.86832 1.74225 1.68811 2.03845 1.86094 1.85211 1.98723 2.01414 1.84628 1.85989 1.67956 1.79758 1.68797 1.81388 1.71635 1.90620 1.83316 1.67430 2.19263 1.69298 2.12360 1.86412 1.85505 1.82168 1.82583 1.70245 2.90456 1.95348 2.03434 1.75207 2.03588 1.79058 1.85024 1.87909 2.33772 1.72698 1.82217 1.79681 1.83464 2.83779 2.98607 3.03244 3.05480 3.01447 2.98565 3.05965 3.03910 3.01753 3.03410 2.97737 2.96709 3.03467 3.09635 2.98098 3.11105 3.00006 3.21586 3.35312 3.04534 3.18493 3.06003 3.11854 3.15784 3.00128 3.23996 3.14141 3.24451 3.04367 3.13466 3.28704 2.97952 3.24958 3.07579 3.21342 -2.16629 -0.40334 -0.39898 1.36397 1.87382 -2.64641 2.11581 0.31044 0.15088 -1.65449 -1.89079 2.58703 0.07287 -1.77878 1.69006 -0.16159 -2.35097 2.08057 -1.52107 2.67877 0.37906 0.30969 -1.77365 2.20983 0.79237 2.67880 2.58221 -1.81456 -1.08922 0.79720 0.30055 -1.43075 -1.57920 2.97269 2.12337 0.39206 1.03403 -0.95951 -3.11565 2.95244 0.95890 -1.19724 -0.65650 -2.65004 1.47700 -0.59233 1.96911 -2.41369 -2.87583 -0.31438 1.58600 1.36499 -2.35676 -0.45637 -2.11328 2.34107 1.67753 -0.15131 0.15008 -1.67876 -0.51772 1.27478 0.81127 -1.02517 -1.16159 2.81735 0.70158 -1.04680 2.85612 0.83459 -0.57209 -2.78656 1.05152 0.80742 2.79513 -0.98953 -2.76618 -0.98791 -0.90232 0.87595 2.47169 -1.38735 0.60632 0.71290 3.13705 -1.15247 1.73085 -2.62395 -0.29970 -0.16758 1.76081 -2.19814 -1.73771 -0.05075 2.28499 0.14463 1.83159 -2.11586 -2.23723 1.62416 -0.38778 -0.41934 -2.84114 1.43011 0.86639 -1.08097 -0.95170 -2.89906 -3.11150 1.22433 2.22232 -1.63503 0.51098 0.35349 2.77933 -1.35785 -2.18338 -0.27199 1.64990 -0.30037 1.61102 -2.75028 -1.27640 0.59557 -2.80611 1.15499 -0.72998 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00008 0.00001 0.00002 0.00006 -0.00007 0.00002 0.00003 0.00002 -0.00006 0.00002 0.00000 0.00004 -0.00013 -0.00022 0.00021 0.00019 -0.00006 0.00002 -0.00041 0.00046 0.00002 -0.00015 0.00026 0.00001 0.00003 0.00016 0.00009 0.00002 0.00003 0.00002 -0.00022 0.00009 0.00010 0.00029 -0.00060 0.00004 0.00002 0.00005 0.00002 0.00002 0.00001 0.00003 0.00004 0.00019 0.00002 0.00008 -0.00003 -0.00001 -0.00035 0.00005 -0.00004 0.00001 0.00024 0.00007 -0.00018 0.00053 0.00019 0.00013 -0.00002 0.00006 -0.00008 0.00014 0.00019 -0.00032 -0.00020 0.00009 0.00003 -0.00012 -0.00028 0.00046 -0.00017 -0.00008 0.00009 -0.00068 -0.00007 0.00042 0.00028 0.00011 -0.00054 0.00032 0.00009 0.00012 -0.00008 0.00002 0.00007 0.00019 0.00017 0.00001 0.00004 -0.00008 -0.00026 0.00010 0.00036 0.00021 0.00014 -0.00061 -0.00008 0.00008 0.00005 0.00016 0.00023 0.00000 0.00021 -0.00022 0.00041 -0.00030 0.00006 -0.00000 -0.00040 0.00008 -0.00017 0.00014 0.00055 -0.00001 -0.00012 -0.00010 -0.00010 -0.00050 -0.00007 0.00025 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0.00002 0.00004 -0.00019 0.00010 0.00043 -0.00025 0.00015 0.00048 -0.00020 -0.00054 -0.00012 -0.00008 -0.00023 0.00019 0.00023 -0.00004 0.00021 -0.00037 -0.00011 -0.00046 -0.00020 -0.00035 -0.00032 -0.00056 -0.00047 -0.00044 -0.00068 -0.00013 -0.00053 -0.00024 -0.00006 -0.00047 -0.00017 -0.00147 -0.00122 -0.00050 -0.00008 -0.00073 0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00000 -0.00002 -0.00012 -0.00012 -0.00001 -0.00001 0.00027 0.00005 -0.00003 -0.00001 0.00006 -0.00001 0.00012 -0.00004 -0.00001 0.00017 -0.00004 -0.00000 -0.00002 -0.00004 -0.00002 0.00028 0.00000 -0.00001 0.00017 -0.00004 -0.00005 -0.00015 0.00044 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00014 0.00006 0.00002 -0.00003 0.00007 0.00001 0.00013 -0.00003 -0.00001 -0.00010 0.00001 0.00016 0.00000 -0.00005 0.00003 -0.00009 -0.00004 0.00001 -0.00002 0.00005 -0.00004 -0.00000 0.00003 0.00002 0.00016 0.00013 0.00000 -0.00007 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-0.00154 -0.00059 -0.00018 -0.00076 3.44242 3.46133 1.86792 1.82346 1.86396 3.36335 1.84985 1.85098 1.84882 3.29728 3.44449 1.86553 1.85793 3.49346 3.24805 3.30299 3.51906 3.39203 1.82310 3.51596 3.48721 1.85189 3.35968 3.41564 1.85278 1.85003 3.29319 3.42576 3.48151 1.87087 1.82413 3.36126 1.86223 1.85316 3.36283 3.42011 1.83821 1.85203 1.85863 1.82399 1.82333 1.87041 1.84931 1.84719 3.31757 1.82413 1.87299 1.84799 1.86274 1.57651 1.96165 2.12663 1.76839 2.13933 1.85729 1.80067 1.78892 1.73152 2.86432 1.83487 1.57941 1.82292 2.26091 1.83874 2.03860 2.86964 1.86324 1.79864 1.63039 2.29478 2.21266 1.53415 1.83526 1.73483 1.73231 1.83045 1.86867 1.74246 1.68817 2.03792 1.86128 1.85218 1.98731 2.01411 1.84629 1.86006 1.67971 1.79772 1.68797 1.81391 1.71623 1.90594 1.83323 1.67460 2.19291 1.69316 2.12294 1.86407 1.85513 1.82170 1.82589 1.70262 2.90470 1.95364 2.03415 1.75252 2.03557 1.79062 1.85026 1.87869 2.33777 1.72687 1.82235 1.79729 1.83461 2.83766 2.98598 3.03229 3.05425 3.01441 2.98580 3.05931 3.03880 3.01732 3.03410 2.97706 2.96718 3.03452 3.09605 2.98109 3.11108 2.99990 3.21560 3.35308 3.04566 3.18484 3.06015 3.11867 3.15819 3.00125 3.24000 3.14116 3.24433 3.04361 3.13438 3.28740 2.97928 3.24955 3.07592 3.21372 -2.16605 -0.40364 -0.39894 1.36347 1.87400 -2.64678 2.11629 0.31078 0.15132 -1.65420 -1.89057 2.58710 0.07340 -1.77831 1.69004 -0.16168 -2.35067 2.08079 -1.52102 2.67938 0.37950 0.30980 -1.77299 2.21031 0.79272 2.67913 2.58283 -1.81395 -1.08886 0.79755 0.30035 -1.43113 -1.57955 2.97216 2.12314 0.39165 1.03414 -0.95972 -3.11554 2.95258 0.95873 -1.19709 -0.65651 -2.65036 1.47701 -0.59225 1.96914 -2.41355 -2.87591 -0.31453 1.58597 1.36535 -2.35645 -0.45595 -2.11396 2.34034 1.67720 -0.15169 0.14990 -1.67898 -0.51946 1.27337 0.81145 -1.02556 -1.16044 2.81874 0.70311 -1.04641 2.85693 0.83501 -0.57030 -2.78464 1.05320 0.80783 2.79578 -0.98913 -2.76628 -0.98770 -0.90252 0.87606 2.47213 -1.38742 0.60645 0.71324 3.13687 -1.15244 1.73116 -2.62366 -0.29955 -0.16765 1.76072 -2.19836 -1.73756 -0.05031 2.28471 0.14480 1.83205 -2.11612 -2.23776 1.62411 -0.38779 -0.41963 -2.84096 1.43034 0.86631 -1.08075 -0.95203 -2.89908 -3.11193 1.22420 2.22214 -1.63512 0.51056 0.35311 2.77904 -1.35846 -2.18341 -0.27239 1.64981 -0.30032 1.61070 -2.75029 -1.27806 0.59403 -2.80671 1.15482 -0.73074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001385 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.135677e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 25 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 35 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8215 1.8316 0.9885 0.9649 0.9863 1.7799 0.9789 0.9795 0.9784 1.7449 1.8228 0.9872 0.9832 1.8486 1.7189 1.7478 1.8621 1.795 0.9647 1.8607 1.8451 0.98 1.7779 1.8074 0.9804 0.979 1.7426 1.8128 1.8422 0.99 0.9653 1.7787 0.9854 0.9806 1.7795 1.8099 0.9727 0.98 0.9835 0.9652 0.9649 0.9898 0.9786 0.9775 1.7555 0.9653 0.9911 0.9779 0.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 25 25 40 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 16 16 16 18 18 19 21 21 22 2 2 24 9 9 27 8 8 8 22 22 30 33 33 34 10 13 13 13 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 39 25 40 42 40 42 42 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 18 19 27 19 27 27 22 41 41 24 25 25 27 28 28 22 30 31 30 31 31 34 40 40 32 15 36 37 36 37 37 7 39 41 39 41 41 38 90.3554 112.3876 121.8481 101.3228 122.557 106.4104 103.1743 102.4686 99.1979 164.1113 105.131 90.4807 104.4497 129.5359 105.3394 116.827 164.4322 106.7502 103.0536 93.4186 131.5003 126.75 87.9083 105.1564 99.3844 99.2861 104.8808 107.0471 99.8238 96.7214 116.7945 106.6239 106.1183 113.8598 115.4016 105.7838 106.5638 96.2318 102.9936 96.7136 103.9277 98.3398 109.2174 105.0322 95.9301 125.6285 97.0005 121.6733 106.8062 106.2867 104.3746 104.6121 97.5432 166.4191 111.9261 116.5594 100.3865 116.6475 102.5925 106.0111 107.6641 133.9417 98.9485 104.4028 102.9496 105.1168 162.5932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 2 3 7 9 13 15 16 18 21 22 25 27 31 33 37 40 41 2 3 7 9 13 15 16 18 21 22 25 27 31 33 37 40 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 1 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 -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 -2 171.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7459 175.027 172.7166 171.0649 175.3052 174.1277 172.8919 173.8411 170.5909 170.0019 173.8737 177.4075 170.7976 178.25 171.8905 184.2553 192.1199 174.4852 182.4831 175.3267 178.6791 180.9308 171.9608 185.6359 179.9893 185.8965 174.3893 179.6029 188.3337 170.714 186.1875 176.2297 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 25 25 40 40 42 42 3 3 40 40 42 42 3 3 25 25 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 37 37 7 7 7 9 9 9 33 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 8 18 5 18 4 4 4 4 4 4 2 11 39 2 11 34 3 3 13 13 3 3 3 21 21 21 15 15 15 31 31 31 15 15 15 16 16 16 16 16 16 31 31 31 16 16 18 18 19 19 21 21 21 41 41 41 21 21 21 22 22 22 33 40 5 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 8 8 8 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 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 32 32 38 38 12 12 12 12 12 12 23 23 23 23 23 23 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 5 5 8 8 38 38 38 29 29 29 34 34 34 39 39 39 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 29 29 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 34 34 39 39 13 21 13 21 13 21 2 24 2 24 2 24 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 34 40 34 40 34 40 13 15 36 13 15 36 13 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 38 38 29 29 7 39 41 22 30 31 32 32 32 38 38 38 22 41 22 41 15 36 37 15 36 37 18 19 27 18 19 27 8 22 30 8 22 30 13 36 37 13 36 37 9 28 9 28 9 28 8 30 31 8 30 31 5 7 39 5 7 39 10 10 10 10 -124.1193 -23.1095 -22.8598 78.1499 107.3619 -151.6283 121.2267 17.7868 8.6447 -94.7953 -108.3342 148.2259 4.1749 -101.9165 96.8331 -9.2584 -134.7008 119.2078 -87.1511 153.4825 21.7187 17.7439 -101.6225 126.6137 45.3996 153.4838 147.9495 -103.9664 -62.4078 45.6764 17.2204 -81.976 -90.4813 170.3224 121.6599 22.4636 59.2457 -54.976 -178.5137 169.1624 54.9407 -68.597 -37.6146 -151.8363 84.626 -33.9381 112.8218 -138.2943 -164.7727 -18.0128 90.8711 78.2079 -135.0322 -26.1483 -121.0819 134.1334 96.1151 -8.6696 8.599 -96.1858 -29.663 73.0395 46.4825 -58.7379 -66.5541 161.4224 40.1976 -59.9775 163.6437 47.8185 -32.7781 -159.658 60.2477 46.262 160.149 -56.6958 -158.4906 -56.6032 -51.6989 50.1885 141.6172 -79.4891 34.7393 40.8461 179.7398 -66.0318 99.1705 -150.341 -17.1717 -9.6018 100.8867 -125.944 -99.5635 -2.9077 130.9203 8.2866 104.9423 -121.2297 -128.184 93.0573 -22.2182 -24.0266 -162.7853 81.9392 49.6402 -61.9352 -54.5283 -166.1037 -178.2756 70.149 127.3298 -93.6801 29.2772 20.2536 159.2436 -77.799 -125.0985 -15.5838 94.5323 -17.21 92.3047 -157.5792 -73.1323 34.1235 -160.7785 66.1762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0455244421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8313,-3.2304,-.2987;-1.0958,-3.3425,1.1552;2.5954,-1.6432,.1159;-2.1678,2.1705,1.3782;-2.0483,1.2282,1.1506;-.3533,-.1604,-1.78;-.7176,-.202,-.8623;-1.3283,2.3947,1.8191;-.958,.4411,-2.273;-1.844,-3.0997,.5617;-2.6085,-3.5889,.8809;2.9142,-.7818,.4451;2.6576,-.1408,-.2457;1.1248,3.4342,-.2213;1.4577,2.6293,-.669;.2071,3.5238,-.5379;-1.6099,3.406,-.939;-1.8818,2.9605,-.0965;-2.0932,4.2382,-.9598;.9116,-.2271,2.2353;1.6511,-.413,1.6149;.8758,.7465,2.3139;.3943,-3.5451,2.0286;.4863,-2.6785,2.4397;.9852,-3.5,1.2474;-1.967,1.66,-3.0037;-1.8936,2.3325,-2.2923;-1.4282,2.0107,-3.7199;.5213,2.5182,2.2246;.866,3.1242,2.8874;.8079,2.8807,1.3486;-.3457,-2.9569,-1.8517;-.3681,-1.9873,-1.9697;-.9802,-3.1151,-1.1309;1.9603,1.0765,-1.3855;2.4136,1.1569,-2.2308;1.099,.6246,-1.5861;-1.3235,-.3904,.7234;-1.6584,-1.3094,.7339;1.0755,-3.1494,-.9331;-.5073,-.3979,1.2821;2.3712,-3.9595,-.6193; 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0.4021882 0.2488072 0.2326698 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= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 -1.06737540e+00 1.02262309e+00 6.54689856e-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 0.000429886 0.001000148 0.001689768 0.000950293 -0.001072180 0.001031455 -0.000880423 -0.003334153 -0.000496314 -0.002159323 0.001130336 0.000448362 0.000209547 -0.003080273 -0.000589701 0.000083464 -0.001700403 -0.001460006 -0.000805555 -0.000204280 0.000734012 0.002966065 0.000490313 0.001716122 0.000087735 -0.000197879 0.000171497 -0.000192797 0.001002058 -0.002367531 -0.002401265 -0.001329474 0.000575732 0.001885867 0.000519266 0.002020074 -0.000325032 0.002453153 -0.002067183 0.001390459 0.001851704 0.000605946 0.001445763 -0.001987075 -0.001354732 -0.003202812 0.000495031 -0.001292234 0.001907884 -0.000603593 -0.000772657 -0.000613104 -0.000094920 0.000798735 -0.001305226 0.002522938 -0.000637879 -0.001320514 -0.002543269 0.002045854 0.001644270 -0.000307951 -0.000304126 -0.000086916 0.002401868 -0.000067948 -0.000903586 -0.002006365 0.000876260 0.000679939 0.003619836 0.002139095 0.001730031 0.000131219 -0.002226381 -0.001855333 -0.001857327 -0.001027196 0.000110141 0.001991348 0.002499222 0.001083418 0.000820906 -0.003272978 -0.002099245 -0.001824227 0.000761609 0.000955669 0.001663854 0.002220941 0.000498474 0.000714222 -0.000424192 0.000433272 -0.001627438 -0.001788126 -0.000080162 0.003348210 -0.000885168 -0.002351414 -0.000516357 0.002472720 0.001278715 0.000816925 0.001971089 0.001751602 0.000449134 -0.002327363 -0.001029828 -0.000739179 -0.000310822 -0.001142715 0.000986478 0.000423574 -0.000358091 -0.001041753 -0.000593624 -0.000439724 -0.000273055 -0.000812707 -0.000014018 -0.000136590 0.000691297 0.002044589 -0.001931206 -0.000814495 0.003619836 0.001512532 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74691359717 -1070.74691399261 -0.000000395443 -1070.74691398875 0.000000003865 -1070.74691399969 -0.000000010947 -1070.74691399976 -0.000000000066 -1070.74691400 5 1.067092001619e+03 -5.117549542768e+03 1.686490883205e+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) PT27513.400S Tue Nov 5 04:44:11 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 -0.770759 0.408444 0.384777 -0.710308 0.367189 -0.879506 0.425259 0.351133 0.461512 -0.782555 0.357370 -0.770719 0.387734 -0.775141 0.404574 0.375849 -0.767805 0.431030 0.337571 -0.819563 0.385803 0.414343 -0.699274 0.327509 0.398016 -0.719993 0.407754 0.308032 -0.785975 0.342043 0.429667 -0.720213 0.376077 0.363028 -0.775249 0.334050 0.435977 -0.834358 0.424774 0.413637 0.415640 0.342626 -0.00000 -19.12953 -19.12888 -19.12849 -19.12794 -19.12736 -19.12341 -19.11926 -19.11859 -19.11682 -19.11623 -19.11533 -19.11428 -19.11356 -19.11106 -1.02962 -1.02496 -1.02043 -1.01887 -1.01784 -1.01223 -1.00975 -1.00857 -1.00177 -1.00022 -0.99855 -0.99319 -0.99092 -0.98683 -0.54547 -0.54025 -0.53959 -0.53845 -0.53759 -0.53464 -0.53286 -0.53071 -0.52850 -0.52536 -0.52305 -0.52121 -0.51892 -0.51602 -0.44515 -0.43598 -0.43153 -0.42094 -0.41485 -0.40916 -0.40525 -0.40010 -0.39437 -0.38992 -0.38430 -0.38124 -0.37596 -0.36284 -0.33015 -0.32851 -0.32782 -0.32683 -0.32546 -0.32444 -0.32352 -0.32111 -0.31850 -0.31764 -0.31699 -0.31629 -0.31479 -0.31272 -0.00009 0.02569 0.03842 0.04152 0.05852 0.06963 0.07118 0.07530 0.09172 0.09560 0.10187 0.10897 0.11472 0.11649 0.11938 0.12209 0.13173 0.13608 0.14094 0.14530 0.14828 0.15313 0.15750 0.16602 0.17035 0.17366 0.17599 0.18052 0.18379 0.18921 0.19550 0.20148 0.20274 0.20610 0.21401 0.21585 0.21606 0.22534 0.22903 0.23304 0.23449 0.24028 0.24263 0.24880 0.25066 0.25380 0.26042 0.26482 0.26610 0.26993 0.27274 0.27515 0.27649 0.27840 0.28140 0.28548 0.28641 0.28811 0.29376 0.29745 0.29944 0.30186 0.30383 0.30863 0.31658 0.32990 0.34253 0.35191 0.35236 0.36609 0.39230 0.40457 0.41966 0.43664 0.45483 0.45916 0.46248 0.46667 0.47967 0.48697 0.49604 0.50048 0.51512 0.52154 0.52963 0.54200 0.54457 0.54654 0.55590 0.56251 0.56893 0.57603 0.58306 0.59355 0.60025 0.60339 0.61039 0.61340 0.61869 0.63090 0.63983 0.64797 0.64873 0.65813 0.66196 0.66870 0.67604 0.68506 0.69133 0.69494 0.72205 0.73203 0.94386 0.94785 0.96341 0.96626 0.97701 0.98440 0.98702 0.99267 1.00283 1.00556 1.01295 1.01521 1.02590 1.03322 1.03689 1.03795 1.03880 1.04440 1.05231 1.06491 1.06617 1.07138 1.07739 1.08018 1.08552 1.09030 1.09678 1.10189 1.10984 1.11589 1.11894 1.12005 1.13241 1.13651 1.14222 1.14872 1.15815 1.16271 1.17031 1.17569 1.19000 1.20654 1.23137 1.24917 1.24955 1.26723 1.28400 1.28665 1.29244 1.30037 1.31004 1.31811 1.32137 1.32369 1.33176 1.33458 1.34931 1.36346 1.37295 1.37704 1.38254 1.38971 1.40148 1.40747 1.41904 1.42319 1.43697 1.44617 1.44976 1.45483 1.46084 1.46873 1.47659 1.49195 1.49740 1.50333 1.52072 1.52918 1.52965 1.53312 1.54999 1.56410 1.56858 1.57577 1.58075 1.59750 1.61286 1.61747 1.62672 1.64270 1.64929 1.65987 1.66745 1.68687 1.69881 1.71030 1.71297 1.71726 1.73212 1.75079 1.75766 1.76534 1.77232 1.79140 1.80658 1.81140 1.81987 1.82190 1.83229 1.84813 1.86607 1.88069 2.02665 2.04027 2.04316 2.05259 2.05404 2.05758 2.17838 2.21674 2.24144 2.24745 2.26548 2.28191 2.30557 2.30991 2.31708 2.33473 2.34698 2.35737 2.36818 2.37760 2.38455 2.40932 2.42254 2.43998 2.44679 2.46851 2.48765 2.51752 2.52922 2.55489 2.56465 2.58512 2.60083 2.60773 2.67954 2.69069 2.69931 2.70688 2.70990 2.71643 2.73551 2.74015 2.74936 2.76872 2.78221 2.79094 2.79311 2.79741 2.82059 2.83054 2.84529 2.84899 2.87675 2.89044 2.89487 2.93363 3.06282 3.07042 3.07947 3.08674 3.08760 3.09143 3.09449 3.09697 3.10078 3.10898 3.11341 3.11545 3.12157 3.12477 3.13733 3.13979 3.15043 3.15160 3.16303 3.16753 3.16992 3.17477 3.18223 3.18574 3.19245 3.20100 3.21090 3.21591 3.29089 3.30409 3.30464 3.31294 3.31787 3.32045 3.33358 3.33620 3.34715 3.35003 3.36232 3.37717 3.39576 3.40416 3.68848 3.69709 3.70207 3.71253 3.72066 3.72803 3.73235 3.73980 3.74262 3.75428 3.76057 3.77173 3.77926 3.78899 3.90109 3.91430 3.92595 3.93014 3.93481 3.93597 3.93765 3.94194 3.95092 3.95750 3.95806 3.99204 3.99905 4.01797 5.00910 5.01829 5.02357 5.02927 5.03688 5.04096 5.04315 5.05586 5.06109 5.07302 5.08525 5.09303 5.14614 5.15357 5.37504 5.39205 5.40106 5.40940 5.44480 5.45045 5.45237 5.46431 5.47051 5.49225 5.49796 5.50590 5.51594 5.56502 5.65278 5.66039 5.66209 5.67768 5.68379 5.68811 5.69843 5.70724 5.71658 5.74565 5.75432 5.76278 5.76953 5.79305 49.88140 49.90981 49.91258 49.91693 49.92078 49.92219 49.93023 49.93752 49.94280 49.95250 49.95743 49.96740 49.97144 49.99167 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 -0.763921 0.394267 0.382989 -0.722267 0.364292 -0.851736 0.410115 0.359999 0.449034 -0.776716 0.367145 -0.762955 0.384862 -0.771351 0.397145 0.378378 -0.755243 0.418026 0.337398 -0.857605 0.381961 0.446954 -0.715130 0.362044 0.379250 -0.723051 0.405740 0.310614 -0.772137 0.347442 0.413893 -0.726201 0.366910 0.371963 -0.756789 0.336060 0.423430 -0.802663 0.412053 0.399604 0.404955 0.351242 -0.00000 -1.30264743e+00 1.03387046e+00 6.88738566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3110 2.6278 1.7506 4.5752 -78.0978 -109.4854 -92.1213 4.9727 -6.0844 9.1098 15.1371 -16.2506 1.1135 4.9727 -6.0844 9.1098 -57.0482 -61.7123 28.3139 -77.2068 51.4622 4.6590 47.5112 63.4839 -1.5476 -40.5620 -2751.8099 -1718.9732 -1228.9930 -25.5177 245.0192 125.4726 105.7530 -215.6884 38.1047 -902.3719 -710.6338 -518.8773 10.7204 -72.1934 19.9406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.746914 7.334E-9 1.226E-5 -9.7826932,12.1830461,-2.4003529,0.086625,-9.071239,-3.0691562 C01 [X(H28O14)] -0.1911792 1.1047453 -1.4082357 0.000006211 -0.000014521 -0.000018739 0.000017121 0.000000236 0.000000580 0.000014500 0.000001565 -0.000004917 0.000025921 -0.000006391 -0.000016015 -0.000015360 -0.000028406 0.000010867 -0.000009829 0.000011353 0.000009647 -0.000003937 0.000022393 0.000001948 -0.000011909 0.000019723 0.000007116 -0.000003777 -0.000007812 0.000002148 -0.000004375 -0.000012307 0.000011724 0.000004151 -0.000009500 -0.000009502 -0.000008748 -0.000001765 -0.000000863 0.000006251 0.000004611 -0.000004243 -0.000005005 0.000003658 -0.000002904 -0.000007157 0.000002681 -0.000006020 0.000017586 0.000004544 0.000012270 -0.000023992 0.000003088 -0.000005332 -0.000006968 -0.000009341 0.000018518 0.000000601 0.000002974 0.000009858 -0.000006533 0.000002680 -0.000017612 0.000007665 0.000012167 0.000011460 0.000011784 -0.000029671 0.000004320 0.000006192 -0.000012008 -0.000000933 0.000004546 0.000009535 0.000000853 0.000002950 0.000009566 -0.000002388 -0.000018783 0.000011131 0.000002437 -0.000006872 -0.000014298 -0.000003028 -0.000005154 -0.000003315 0.000001859 -0.000020246 0.000025701 -0.000015598 0.000014384 -0.000012460 0.000006535 0.000003520 0.000003811 0.000005992 -0.000004013 -0.000037617 -0.000005209 0.000011773 -0.000020328 -0.000008138 0.000001332 0.000052435 -0.000000272 -0.000008346 -0.000009843 -0.000001420 -0.000002500 0.000008447 -0.000002585 -0.000000511 -0.000002080 -0.000004567 0.000005776 0.000012638 -0.000019873 0.000000952 -0.000003212 0.000026019 -0.000003453 0.000008321 -0.000001292 0.000006312 -0.000004730 0.000016291 0.000007942 0.000006348 -0.000008991 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8899,-3.2899,-.2674;-1.0924,-3.2884,1.2477;2.6337,-1.6684,.1;-2.1735,2.1195,1.4549;-2.0743,1.186,1.1752;-.3988,-.1884,-1.8977;-.7779,-.2129,-.9865;-1.3227,2.311,1.8983;-.9532,.4581,-2.389;-1.8399,-3.1789,.6136;-2.5648,-3.7248,.9412;2.9378,-.7868,.3979;2.6842,-.1717,-.3216;1.1027,3.3182,-.1767;1.4492,2.5408,-.6633;.1837,3.4259,-.4966;-1.62,3.4316,-.8711;-1.9132,2.989,-.0354;-2.0584,4.2914,-.887;.8842,-.2945,2.1744;1.6475,-.4134,1.5626;.8141,.6713,2.3287;.4487,-3.1588,2.1287;.5093,-2.208,2.3247;1.0348,-3.2775,1.3523;-1.9095,1.8091,-3.0833;-1.8403,2.4356,-2.3283;-1.4064,2.2206,-3.7969;.483,2.4507,2.3312;.8565,3.0346,3.0024;.7898,2.8001,1.4575;-.368,-2.9966,-1.7851;-.4049,-2.0357,-1.9668;-.9853,-3.1262,-1.0384;1.9881,1.0196,-1.489;2.4535,1.124,-2.3282;1.129,.5757,-1.7063;-1.4037,-.4196,.6322;-1.7432,-1.3366,.6465;1.1258,-3.2211,-.8908;-.5871,-.4392,1.1839;2.4209,-4.0372,-.5685; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF6 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8899,-3.2899,-.2674;-1.0924,-3.2884,1.2477;2.6337,-1.6684,.1;-2.1735,2.1195,1.4549;-2.0743,1.186,1.1752;-.3988,-.1884,-1.8977;-.7779,-.2129,-.9865;-1.3227,2.311,1.8983;-.9532,.4581,-2.389;-1.8399,-3.1789,.6136;-2.5648,-3.7248,.9412;2.9378,-.7868,.3979;2.6842,-.1717,-.3216;1.1027,3.3182,-.1767;1.4492,2.5408,-.6633;.1837,3.4259,-.4966;-1.62,3.4316,-.8711;-1.9132,2.989,-.0354;-2.0584,4.2914,-.887;.8842,-.2945,2.1744;1.6475,-.4134,1.5626;.8141,.6713,2.3287;.4487,-3.1588,2.1287;.5093,-2.208,2.3247;1.0348,-3.2775,1.3523;-1.9095,1.8091,-3.0833;-1.8403,2.4356,-2.3283;-1.4064,2.2206,-3.7969;.483,2.4507,2.3312;.8565,3.0346,3.0024;.7898,2.8001,1.4575;-.368,-2.9966,-1.7851;-.4049,-2.0357,-1.9668;-.9853,-3.1262,-1.0384;1.9881,1.0196,-1.489;2.4535,1.124,-2.3282;1.129,.5757,-1.7063;-1.4037,-.4196,.6322;-1.7432,-1.3366,.6465;1.1258,-3.2211,-.8908;-.5871,-.4392,1.1839;2.4209,-4.0372,-.5685; Optimization 14H2O CONF6 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/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 25 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 35 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8215 1.8316 0.9885 0.9649 0.9863 1.7799 0.9789 0.9795 0.9784 1.7449 1.8228 0.9872 0.9832 1.8486 1.7189 1.7478 1.8621 1.795 0.9647 1.8607 1.8451 0.98 1.7779 1.8074 0.9804 0.979 1.7426 1.8128 1.8422 0.99 0.9653 1.7787 0.9854 0.9806 1.7795 1.8099 0.9727 0.98 0.9835 0.9652 0.9649 0.9898 0.9786 0.9775 1.7555 0.9653 0.9911 0.9779 0.9857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 25 25 40 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 16 16 16 18 18 19 21 21 22 2 2 24 9 9 27 8 8 8 22 22 30 33 33 34 10 13 13 13 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 39 25 40 42 40 42 42 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 18 19 27 19 27 27 22 41 41 24 25 25 27 28 28 22 30 31 30 31 31 34 40 40 32 15 36 37 36 37 37 7 39 41 39 41 41 38 90.3554 112.3876 121.8481 101.3228 122.557 106.4104 103.1743 102.4686 99.1979 164.1113 105.131 90.4807 104.4497 129.5359 105.3394 116.827 164.4322 106.7502 103.0536 93.4186 131.5003 126.75 87.9083 105.1564 99.3844 99.2861 104.8808 107.0471 99.8238 96.7214 116.7945 106.6239 106.1183 113.8598 115.4016 105.7838 106.5638 96.2318 102.9936 96.7136 103.9277 98.3398 109.2174 105.0322 95.9301 125.6285 97.0005 121.6733 106.8062 106.2867 104.3746 104.6121 97.5432 166.4191 111.9261 116.5594 100.3865 116.6475 102.5925 106.0111 107.6641 133.9417 98.9485 104.4028 102.9496 105.1168 162.5932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 10 1 6 6 12 14 14 4 12 20 1 17 14 6 6 1 20 2 3 7 9 13 15 16 18 21 22 25 27 31 33 37 40 41 2 3 7 9 13 15 16 18 21 22 25 27 31 33 37 40 41 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 23 12 38 26 35 35 17 17 20 29 23 26 29 32 35 32 38 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 1 4 4 1 4 5 5 1 1 2 5 4 1 1 3 1 2 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 -2 171.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7459 175.027 172.7166 171.0649 175.3052 174.1277 172.8919 173.8411 170.5909 170.0019 173.8737 177.4075 170.7976 178.25 171.8905 184.2553 192.1199 174.4852 182.4831 175.3267 178.6791 180.9308 171.9608 185.6359 179.9893 185.8965 174.3893 179.6029 188.3337 170.714 186.1875 176.2297 184.1153 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 25 25 40 40 42 42 3 3 40 40 42 42 3 3 25 25 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 37 37 7 7 7 9 9 9 33 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 8 18 5 18 4 4 4 4 4 4 2 11 39 2 11 34 3 3 13 13 3 3 3 21 21 21 15 15 15 31 31 31 15 15 15 16 16 16 16 16 16 31 31 31 16 16 18 18 19 19 21 21 21 41 41 41 21 21 21 22 22 22 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 8 8 8 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 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 32 32 38 38 38 12 12 12 12 12 12 23 23 23 23 23 23 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 5 5 8 8 38 38 38 29 29 29 34 34 34 39 39 39 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 29 29 29 29 29 29 35 35 35 35 35 35 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 34 34 39 39 39 13 21 13 21 13 21 2 24 2 24 2 24 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 34 40 34 40 34 40 13 15 36 13 15 36 13 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 38 38 29 29 7 39 41 22 30 31 32 32 32 38 38 38 22 41 22 41 15 36 37 15 36 37 18 19 27 18 19 27 8 22 30 8 22 30 13 36 37 13 36 37 9 28 9 28 9 28 8 30 31 8 30 31 5 7 39 5 7 39 10 10 10 10 10 -124.1193 -23.1095 -22.8598 78.1499 107.3619 -151.6283 121.2267 17.7868 8.6447 -94.7953 -108.3342 148.2259 4.1749 -101.9165 96.8331 -9.2584 -134.7008 119.2078 -87.1511 153.4825 21.7187 17.7439 -101.6225 126.6137 45.3996 153.4838 147.9495 -103.9664 -62.4078 45.6764 17.2204 -81.976 -90.4813 170.3224 121.6599 22.4636 59.2457 -54.976 -178.5137 169.1624 54.9407 -68.597 -37.6146 -151.8363 84.626 -33.9381 112.8218 -138.2943 -164.7727 -18.0128 90.8711 78.2079 -135.0322 -26.1483 -121.0819 134.1334 96.1151 -8.6696 8.599 -96.1858 -29.663 73.0395 46.4825 -58.7379 -66.5541 161.4224 40.1976 -59.9775 163.6437 47.8185 -32.7781 -159.658 60.2477 46.262 160.149 -56.6958 -158.4906 -56.6032 -51.6989 50.1885 141.6172 -79.4891 34.7393 40.8461 179.7398 -66.0318 99.1705 -150.341 -17.1717 -9.6018 100.8867 -125.944 -99.5635 -2.9077 130.9203 8.2866 104.9423 -121.2297 -128.184 93.0573 -22.2182 -24.0266 -162.7853 81.9392 49.6402 -61.9352 -54.5283 -166.1037 -178.2756 70.149 127.3298 -93.6801 29.2772 20.2536 159.2436 -77.799 -125.0985 -15.5838 94.5323 -17.21 92.3047 -157.5792 -73.1323 34.1235 -160.7785 66.1762 -41.8247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00028 0.00034 0.00037 0.00043 0.00080 0.00099 0.00109 0.00127 0.00133 0.00154 0.00171 0.00177 0.00207 0.00221 0.00248 0.00271 0.00296 0.00345 0.00349 0.00372 0.00433 0.00450 0.00477 0.00511 0.00525 0.00547 0.00560 0.00579 0.00611 0.00615 0.00681 0.00696 0.00720 0.00757 0.00770 0.00803 0.00815 0.00848 0.00865 0.00886 0.00915 0.00951 0.00962 0.00991 0.01034 0.01041 0.01068 0.01114 0.01128 0.01169 0.01187 0.01204 0.01255 0.01270 0.01292 0.01352 0.01375 0.01382 0.01422 0.01432 0.01471 0.01510 0.01520 0.01548 0.01608 0.01630 0.01708 0.01733 0.01773 0.01823 0.01839 0.01896 0.01945 0.01989 0.02059 0.02256 0.03239 0.03393 0.03674 0.03815 0.04157 0.04304 0.04329 0.04477 0.04554 0.04809 0.05065 0.05207 0.05340 0.05698 0.06244 0.31849 0.33217 0.34408 0.35912 0.36698 0.38804 0.41646 0.41957 0.42630 0.43207 0.43641 0.43960 0.44111 0.44581 0.44678 0.45009 0.45837 0.46562 0.46743 0.47018 0.47694 0.48478 0.52595 0.52642 0.52664 0.52711 0.52792 0.52878 Angle between quadratic step and forces= 66.64 degrees. 1 2 3 0.00152975 0.00000785 0.00000000 0.00001300 0.00000218 0.00000218 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.44215 3.46117 1.86791 1.82345 1.86392 3.36347 1.84984 1.85095 1.84882 3.29746 3.44460 1.86554 1.85790 3.49332 3.24823 3.30282 3.51888 3.39203 1.82310 3.51626 3.48678 1.85188 3.35967 3.41542 1.85277 1.85003 3.29307 3.42569 3.48120 1.87084 1.82412 3.36132 1.86217 1.85310 3.36269 3.42027 1.83818 1.85202 1.85860 1.82398 1.82332 1.87040 1.84930 1.84716 3.31744 1.82411 1.87294 1.84801 1.86273 1.57700 1.96153 2.12665 1.76842 2.13902 1.85721 1.80073 1.78841 1.73133 2.86428 1.83488 1.57919 1.82299 2.26083 1.83852 2.03902 2.86988 1.86314 1.79862 1.63046 2.29511 2.21220 1.53429 1.83533 1.73459 1.73287 1.83051 1.86832 1.74225 1.68811 2.03845 1.86094 1.85211 1.98723 2.01414 1.84628 1.85989 1.67956 1.79758 1.68797 1.81388 1.71635 1.90620 1.83316 1.67430 2.19263 1.69298 2.12360 1.86412 1.85505 1.82168 1.82583 1.70245 2.90456 1.95348 2.03434 1.75207 2.03588 1.79058 1.85024 1.87909 2.33772 1.72698 1.82217 1.79681 1.83464 2.83779 2.98607 3.03244 3.05480 3.01447 2.98565 3.05965 3.03910 3.01753 3.03410 2.97737 2.96709 3.03467 3.09635 2.98098 3.11105 3.00006 3.21586 3.35312 3.04534 3.18493 3.06003 3.11854 3.15784 3.00128 3.23996 3.14141 3.24451 3.04367 3.13466 3.28704 2.97952 3.24958 3.07579 3.21342 -2.16629 -0.40334 -0.39898 1.36397 1.87382 -2.64641 2.11581 0.31044 0.15088 -1.65449 -1.89079 2.58703 0.07287 -1.77878 1.69006 -0.16159 -2.35097 2.08057 -1.52107 2.67877 0.37906 0.30969 -1.77365 2.20983 0.79237 2.67880 2.58221 -1.81456 -1.08922 0.79720 0.30055 -1.43075 -1.57920 2.97269 2.12337 0.39206 1.03403 -0.95951 -3.11565 2.95244 0.95890 -1.19724 -0.65650 -2.65004 1.47700 -0.59233 1.96911 -2.41369 -2.87583 -0.31438 1.58600 1.36499 -2.35676 -0.45637 -2.11328 2.34107 1.67753 -0.15131 0.15008 -1.67876 -0.51772 1.27478 0.81127 -1.02517 -1.16159 2.81735 0.70158 -1.04680 2.85612 0.83459 -0.57209 -2.78656 1.05152 0.80742 2.79513 -0.98953 -2.76618 -0.98791 -0.90232 0.87595 2.47169 -1.38735 0.60632 0.71290 3.13705 -1.15247 1.73085 -2.62395 -0.29970 -0.16758 1.76081 -2.19814 -1.73771 -0.05075 2.28499 0.14463 1.83159 -2.11586 -2.23723 1.62416 -0.38778 -0.41934 -2.84114 1.43011 0.86639 -1.08097 -0.95170 -2.89906 -3.11150 1.22433 2.22232 -1.63503 0.51098 0.35349 2.77933 -1.35785 -2.18338 -0.27199 1.64990 -0.30037 1.61102 -2.75028 -1.27640 0.59557 -2.80611 1.15499 -0.72998 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00105 0.00000 -0.00000 0.00001 -0.00016 -0.00002 0.00007 -0.00009 -0.00073 -0.00092 -0.00005 -0.00006 0.00126 -0.00007 0.00043 0.00080 0.00094 -0.00001 -0.00129 0.00138 0.00001 -0.00001 -0.00012 0.00001 -0.00006 0.00050 0.00013 0.00144 0.00007 0.00000 0.00059 -0.00001 -0.00003 -0.00096 0.00120 -0.00000 -0.00006 -0.00005 0.00000 0.00001 -0.00005 -0.00006 0.00010 -0.00002 0.00000 -0.00000 -0.00011 0.00007 -0.00168 0.00015 0.00028 -0.00067 0.00165 0.00004 0.00023 0.00126 0.00012 0.00018 0.00020 0.00085 0.00030 -0.00022 0.00166 -0.00235 -0.00133 0.00014 -0.00097 0.00079 -0.00434 0.00573 -0.00058 -0.00015 0.00111 -0.00036 -0.00012 -0.00009 -0.00031 -0.00036 -0.00199 0.00176 -0.00007 -0.00068 0.00096 0.00000 0.00103 -0.00026 -0.00043 0.00040 0.00013 -0.00116 -0.00108 -0.00003 0.00063 0.00391 0.00057 -0.00413 -0.00050 0.00000 -0.00025 0.00008 0.00012 0.00248 -0.00004 0.00017 0.00145 -0.00092 -0.00037 0.00005 -0.00158 -0.00060 0.00070 0.00138 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-0.00081 0.00043 0.00030 0.00007 0.00131 -0.00105 -0.00128 -0.00005 -0.00043 -0.00123 -0.00084 -0.00056 -0.00137 -0.00097 0.00175 0.00094 0.00134 -0.00751 -0.00770 -0.00091 -0.00109 -0.00045 -0.00063 -0.00401 -0.00345 -0.00092 -0.00233 0.00234 0.00299 0.00268 0.00249 0.00455 0.00217 0.01051 0.01566 0.01122 0.00338 0.00651 0.00441 -0.00009 -0.00000 -0.00012 -0.00003 0.00173 0.00053 0.00159 0.00074 -0.00046 0.00060 -0.00075 -0.00150 -0.00027 -0.00054 -0.00130 -0.00007 0.00037 0.00107 -0.00435 0.00005 0.00074 -0.00467 -0.00095 -0.00011 0.00052 -0.00133 -0.00049 0.00014 -0.00080 0.00089 -0.00089 0.00080 -0.00108 0.00061 0.00030 0.00321 -0.00043 -0.00071 0.00220 -0.00144 0.00065 -0.00075 0.00097 0.00073 -0.00067 0.00105 -0.01043 -0.01037 -0.00488 -0.00333 -0.00432 3.44258 3.46221 1.86791 1.82344 1.86393 3.36331 1.84982 1.85102 1.84873 3.29673 3.44368 1.86549 1.85784 3.49459 3.24816 3.30325 3.51968 3.39296 1.82309 3.51497 3.48816 1.85189 3.35966 3.41530 1.85278 1.84997 3.29357 3.42582 3.48264 1.87091 1.82412 3.36190 1.86217 1.85307 3.36174 3.42148 1.83818 1.85196 1.85856 1.82398 1.82332 1.87035 1.84924 1.84726 3.31742 1.82411 1.87294 1.84790 1.86280 1.57532 1.96168 2.12693 1.76775 2.14067 1.85725 1.80096 1.78967 1.73145 2.86446 1.83508 1.58003 1.82329 2.26061 1.84018 2.03667 2.86855 1.86327 1.79765 1.63125 2.29077 2.21793 1.53372 1.83517 1.73569 1.73251 1.83040 1.86823 1.74195 1.68775 2.03646 1.86270 1.85205 1.98655 2.01510 1.84628 1.86092 1.67930 1.79714 1.68838 1.81401 1.71519 1.90512 1.83313 1.67493 2.19654 1.69355 2.11947 1.86362 1.85505 1.82143 1.82590 1.70257 2.90703 1.95344 2.03452 1.75353 2.03497 1.79020 1.85029 1.87752 2.33713 1.72767 1.82355 1.79726 1.83458 2.83599 2.98537 3.03188 3.05383 3.01477 2.98540 3.05974 3.03886 3.01808 3.03359 2.97735 2.96756 3.03409 3.09629 2.98171 3.11117 3.00013 3.21593 3.35256 3.04635 3.18462 3.06002 3.11889 3.15778 3.00166 3.23979 3.14164 3.24442 3.04308 3.13460 3.28759 2.97712 3.24975 3.07614 3.21352 -2.16689 -0.40407 -0.40092 1.36190 1.87206 -2.64830 2.11659 0.31160 0.15176 -1.65323 -1.89002 2.58817 0.07617 -1.77529 1.69134 -0.16011 -2.34820 2.08353 -1.52054 2.68165 0.38145 0.31076 -1.77024 2.21274 0.79380 2.67951 2.58523 -1.81225 -1.08873 0.79698 0.29933 -1.43186 -1.58072 2.97128 2.12242 0.39123 1.03346 -0.96032 -3.11522 2.95274 0.95896 -1.19594 -0.65755 -2.65133 1.47696 -0.59276 1.96788 -2.41453 -2.87639 -0.31575 1.58503 1.36673 -2.35582 -0.45504 -2.12079 2.33337 1.67662 -0.15240 0.14963 -1.67939 -0.52172 1.27133 0.81035 -1.02750 -1.15925 2.82034 0.70426 -1.04431 2.86067 0.83676 -0.56157 -2.77090 1.06274 0.81080 2.80164 -0.98512 -2.76627 -0.98791 -0.90243 0.87592 2.47341 -1.38681 0.60790 0.71364 3.13660 -1.15187 1.73010 -2.62545 -0.29997 -0.16813 1.75951 -2.19820 -1.73734 -0.04968 2.28064 0.14468 1.83233 -2.12053 -2.23818 1.62405 -0.38726 -0.42067 -2.84163 1.43025 0.86559 -1.08008 -0.95259 -2.89826 -3.11257 1.22495 2.22262 -1.63182 0.51056 0.35278 2.78152 -1.35929 -2.18273 -0.27274 1.65087 -0.29964 1.61035 -2.74923 -1.28683 0.58520 -2.81099 1.15166 -0.73430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.010284 0.001535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.358403e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.2512192377 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) -0.0453071079 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.345124 0.000000 1.821506 4.222096 0.000000 6.981350 5.518795 6.268389 0.000000 6.150608 4.581498 5.609692 0.979479 0.000000 4.185166 4.470465 3.921425 4.440225 3.760171 0.000000 4.135444 3.814364 3.864934 3.653538 2.882835 0.987200 0.000000 6.810464 5.641839 5.892625 0.978352 1.534067 4.637977 3.871659 0.000000 5.160601 5.223134 4.856220 4.361685 3.806539 0.983159 1.564564 4.685176 0.000000 3.834065 0.986343 4.749650 5.375122 4.407162 4.162529 3.533455 5.661941 4.798883 0.000000 4.636136 1.565912 5.653392 5.879847 4.940826 5.025653 4.386623 6.236191 5.584254 0.964741 0.000000 2.793969 4.818998 0.978896 5.974033 5.442146 4.094002 4.006486 5.477238 4.945317 5.347435 6.261368 0.000000 3.218253 5.141935 1.555701 5.657091 5.169794 3.462570 3.525569 5.210347 4.230996 5.512302 6.463019 0.979972 0.000000 6.655487 7.105979 5.223637 3.851260 4.057898 4.184817 4.081816 3.347041 4.159460 7.176065 8.018963 4.533110 3.834292 0.000000 5.860739 6.640145 4.438756 4.217591 4.198818 3.519566 3.556294 3.781321 3.617604 6.720392 7.612092 3.796716 2.999943 0.980441 0.000000 6.932985 7.053624 5.684191 3.327384 3.593099 3.919917 3.795516 3.041066 3.698873 6.996528 7.794509 5.111970 4.384747 0.978992 1.553281 0.000000 7.606737 7.065836 6.711659 2.727248 3.071790 3.955949 3.742333 3.002250 3.404454 6.778727 7.442510 6.338651 5.640183 2.812095 3.202586 1.842173 0.000000 7.344555 6.459593 6.510288 1.744938 2.177661 3.982131 3.527895 2.132544 3.586955 6.202403 6.815701 6.162527 5.586424 3.037069 3.449756 2.191033 0.990007 0.000000 8.570285 7.933730 7.649119 3.196062 3.727752 4.883082 4.683899 3.495874 4.262836 7.622677 8.237639 7.238878 6.536930 3.382907 3.926572 2.434869 0.965284 1.562849 0.000000 3.993301 3.705312 3.041585 3.961640 3.455851 4.270760 3.572166 3.425728 4.976597 4.263420 5.018253 2.759617 3.079772 4.315886 4.050990 4.633178 5.424882 4.846664 6.249923 0.000000 3.417897 3.983964 2.164849 4.585570 4.069400 4.026411 3.524298 4.044484 4.810217 4.550902 5.393921 1.777859 2.164117 4.152968 3.704248 4.596052 5.602094 5.177744 6.470701 0.985419 0.000000 4.856877 4.525825 3.708440 3.433114 3.152456 4.480307 3.782469 2.727583 5.042356 4.980948 5.715561 3.219418 3.351491 3.655990 3.584759 3.995936 4.876693 4.289377 5.629990 0.980619 1.567916 0.000000 2.799214 1.779871 3.333382 5.932161 5.113940 5.074813 4.459509 5.754172 5.954540 2.744759 3.288030 3.849366 4.463661 6.906116 6.425096 7.093750 7.530701 6.932379 8.419383 2.897610 3.048739 3.852765 0.000000 3.129784 2.211941 3.123046 5.165359 4.417635 4.767799 4.074417 4.894862 5.609371 3.064201 3.696531 3.410224 3.984880 6.094880 5.688773 6.309229 6.822842 6.200586 7.690902 1.955645 2.257575 2.895419 0.972723 0.000000 1.831570 2.129855 2.591124 6.279434 5.442515 4.707468 4.259956 6.089993 5.648325 2.969783 3.650478 3.276495 3.894618 6.770931 6.171430 7.005599 7.550027 7.062976 8.477660 3.097871 2.936398 4.073770 0.980045 1.538050 0.000000 6.954506 6.738730 6.547317 4.556395 4.306959 2.770906 3.125042 5.041100 1.794982 6.209062 6.873930 6.507983 5.714259 4.449577 4.203854 3.699515 2.758629 3.268251 3.317753 6.314517 6.259117 6.164600 7.576712 7.157780 7.363226 0.000000 7.137502 6.790588 6.538846 3.810910 3.726981 3.024719 3.153435 4.259999 2.168276 6.338597 7.011833 6.375468 5.594311 3.750922 3.688366 2.903852 1.778732 2.359791 2.359807 5.928793 5.951571 5.643240 7.510145 6.980960 7.379216 0.983531 0.000000 7.327262 7.476364 6.828806 5.308445 5.122288 3.228832 3.770331 5.696563 2.300897 6.985339 7.690225 6.746323 5.876554 4.539404 4.251634 3.856586 3.173741 3.872454 3.630554 6.872318 6.707374 6.697313 8.215363 7.794595 7.918489 0.965208 1.546412 0.000000 6.456598 6.049281 5.154686 2.816835 3.078192 5.062251 4.437585 1.862111 5.321018 6.327634 7.025519 4.499518 4.331292 2.725077 3.147827 3.006165 3.954614 3.410619 4.494825 2.778834 3.185969 1.809930 5.613328 4.658800 5.837423 5.954176 5.206591 6.416881 0.000000 7.194421 6.845307 5.805186 3.523255 3.917318 5.997900 5.397152 2.547867 6.243420 7.182282 7.851324 5.071356 4.966895 3.201174 3.745996 3.584508 4.614564 4.111170 5.020309 3.430667 3.819399 2.457783 6.268063 5.297627 6.526684 6.796175 6.003963 7.212056 0.964857 0.000000 6.424515 6.376308 5.020957 3.040468 3.299665 4.647724 4.184398 2.212775 4.828892 6.586084 7.354882 4.313101 3.947876 1.742616 2.236005 2.139461 3.409952 3.093635 3.979020 3.177995 3.327727 2.300311 6.006343 5.090378 6.083473 5.374623 4.624076 5.724285 0.989776 1.564049 0.000000 2.736321 3.131782 3.785263 6.319119 5.400825 2.810596 2.924778 6.530698 3.555520 2.820221 3.576188 4.536137 4.408790 6.680286 5.934883 6.573656 6.612420 6.424655 7.535170 4.954464 4.684232 5.636895 4.001393 4.275714 3.448180 5.211184 5.654359 5.687211 6.880504 7.797108 6.742141 0.000000 3.118834 3.517848 3.693237 5.665790 4.799830 1.848587 2.102965 5.888613 2.587996 3.166189 3.996860 4.280764 3.965294 5.843067 5.106938 5.686568 5.706846 5.590413 6.628139 4.673643 4.393275 5.221646 4.331651 4.391146 3.825070 4.277042 4.709980 4.740057 6.276083 7.210558 6.044669 0.978609 0.000000 2.981281 2.294388 4.064354 5.928384 4.968050 3.116608 2.921128 6.188885 3.830442 1.860722 2.602303 4.788158 4.765319 6.828838 6.179206 6.677639 6.590579 6.266029 7.496393 4.672886 4.588723 5.384895 3.476784 3.793068 3.133567 5.421585 5.773151 6.031173 6.679282 7.594515 6.670999 0.977474 1.545344 0.000000 4.480373 5.961363 3.188533 5.214859 4.860866 2.706189 3.069513 4.909510 3.126711 6.058187 7.010228 2.779456 1.807363 2.791022 1.812796 3.167179 4.383800 4.605583 5.238442 4.045442 3.388475 4.009315 5.737277 5.210355 5.238905 4.284417 4.167279 4.276841 4.348274 5.051079 3.645248 4.665622 3.910135 5.121686 0.000000 4.903817 6.695550 3.704849 6.059006 5.725211 3.169159 3.745572 5.790716 3.471743 6.752990 7.706052 3.364114 2.399675 3.356796 2.405746 3.715551 4.903207 5.272856 5.697961 4.974723 4.260463 4.957767 6.498135 6.044092 5.910293 4.480575 4.489702 4.273023 5.230006 5.883505 4.461865 5.023454 4.276083 5.617268 0.965280 0.000000 4.194343 5.347169 3.250055 4.825193 4.351558 1.718889 2.185405 4.692082 2.194376 5.319139 6.256780 3.091269 2.212413 3.140348 2.247656 3.237379 4.050979 4.227365 4.963578 3.984574 3.454425 4.048436 5.395981 4.937762 4.920439 3.556646 3.558497 3.674833 4.498284 5.319056 3.882336 3.874030 3.039716 4.315144 0.991117 1.562639 0.000000 4.460457 2.950552 4.259482 2.777836 1.822804 2.732008 1.747776 3.010987 3.178189 2.793627 3.516799 4.363253 4.204989 4.572464 4.310597 4.310711 4.139857 3.510574 4.993049 2.761925 3.189884 2.997773 3.629589 3.118015 3.825206 4.362149 4.136158 5.156348 3.832081 4.760028 3.982347 3.681968 3.219357 3.208095 4.251442 5.101444 3.587984 0.000000 4.224900 2.143456 4.423325 3.575360 2.598634 3.098215 2.204845 3.879320 3.613758 1.845124 2.542700 4.719662 4.679284 5.517589 5.190474 5.263209 5.005400 4.382359 5.841736 3.212982 3.631531 3.660738 3.212689 2.940896 3.461534 4.882128 4.805100 5.701872 4.705076 5.605000 4.917937 3.249535 3.018153 2.572187 4.902462 5.702256 4.176344 0.977927 0.000000 0.988455 3.081939 2.380425 6.701456 5.825094 3.540608 3.561225 6.661773 4.483695 3.325760 4.150955 3.296878 3.471474 6.578223 5.775434 6.725019 7.197100 6.966556 8.159498 4.244816 3.764856 5.060983 3.095074 3.427165 2.245572 6.270884 6.547021 6.668589 6.554704 7.373150 6.471658 1.755514 2.215017 2.118445 4.368596 4.765398 3.883402 4.070174 3.761083 0.000000 4.045803 2.894420 3.613745 3.022744 2.203002 3.097576 2.190548 2.935182 3.701998 3.066123 3.842595 3.628109 3.610993 4.338711 4.054481 4.284543 4.502532 3.872729 5.369560 1.779460 2.266566 2.122952 3.059706 2.373158 3.273356 5.001309 4.708607 5.705657 3.288278 4.178272 3.530392 3.924731 3.536842 3.509667 3.987954 4.901386 3.511151 0.985716 1.559088 3.870079 0.000000 0.964926 4.025294 2.470597 7.944038 7.108414 4.952879 5.003192 7.771791 5.908159 4.504315 5.218599 3.430187 3.882319 7.482886 6.650063 7.791574 8.497256 8.272640 9.462123 4.888049 4.274547 5.757327 3.454890 3.920583 2.487542 7.697819 7.946871 8.014418 7.365986 8.075267 7.315368 3.215731 3.734499 3.557109 5.158073 5.453055 4.923679 5.399660 5.109703 1.564303 5.006486 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5363,.0324,1.3916;3.1301,.2184,-1.9235;2.1679,-1.0034,2.0017;-2.3042,-.6315,-2.375;-1.4175,-.2364,-2.2439;-.1624,1.837,.6308;-.0917,1.2608,-.1676;-2.2544,-1.465,-1.8653;-.9699,2.3787,.4857;2.7837,1.0948,-2.2146;3.2088,1.296,-3.057;1.4168,-1.6,2.1972;.6702,-1.0066,2.4224;-3.0167,-1.131,1.3767;-2.2588,-.7177,1.8415;-3.3535,-.4348,.7765;-3.7805,.764,-.5554;-3.2974,.3025,-1.286;-4.706,.8008,-.8275;.7614,-2.1992,-.4156;.9496,-2.0317,.5371;-.1679,-2.5101,-.4533;3.4415,-1.3085,-1.0637;2.5593,-1.7153,-1.0138;3.5705,-.9155,-.1752;-2.5706,3.1314,.1805;-3.0602,2.3218,-.0881;-2.9638,3.3942,1.0219;-1.9599,-2.7465,-.5467;-2.3571,-3.6253,-.5183;-2.3551,-2.2388,.2054;2.5807,2.3531,.3012;1.6171,2.31,.4663;2.6819,2.0557,-.6244;-.787,.0527,2.5672;-.9076,.5081,3.4097;-.563,.7561,1.9059;.2018,.25,-1.563;1.0227,.6089,-1.9549;3.2274,.917,1.0766;.4639,-.6109,-1.1609;4.3283,.1923,1.9192; 0.4021882 0.2488072 0.2326698 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= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74691399973 -1070.74691400 1 1.067092017215e+03 -5.117549523846e+03 1.686490848688e+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= 6.11D+01 1.14D+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= 1.83D+00 1.20D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.08D-02 1.59D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.19D-05 6.09D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.83D-08 1.76D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.01D-11 6.60D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.24D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 701 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.984 -0.404 156.767 -0.379 0.491 156.005 148.121 0.482 144.880 -0.644 0.869 144.866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14478.700S Tue Nov 5 05:14:35 2024 -19.12953 -19.12888 -19.12849 -19.12794 -19.12736 -19.12341 -19.11926 -19.11858 -19.11682 -19.11623 -19.11533 -19.11428 -19.11356 -19.11105 -1.02962 -1.02496 -1.02043 -1.01887 -1.01784 -1.01223 -1.00975 -1.00857 -1.00177 -1.00023 -0.99855 -0.99319 -0.99092 -0.98683 -0.54547 -0.54025 -0.53959 -0.53845 -0.53759 -0.53464 -0.53286 -0.53071 -0.52850 -0.52536 -0.52305 -0.52121 -0.51892 -0.51602 -0.44515 -0.43598 -0.43153 -0.42094 -0.41485 -0.40916 -0.40525 -0.40010 -0.39437 -0.38992 -0.38430 -0.38124 -0.37596 -0.36284 -0.33015 -0.32851 -0.32782 -0.32683 -0.32546 -0.32444 -0.32352 -0.32111 -0.31850 -0.31764 -0.31699 -0.31629 -0.31479 -0.31272 -0.00009 0.02569 0.03842 0.04152 0.05852 0.06963 0.07118 0.07530 0.09172 0.09560 0.10187 0.10897 0.11472 0.11649 0.11938 0.12209 0.13173 0.13608 0.14094 0.14530 0.14828 0.15313 0.15750 0.16602 0.17035 0.17366 0.17599 0.18052 0.18379 0.18921 0.19550 0.20148 0.20274 0.20610 0.21401 0.21585 0.21606 0.22534 0.22903 0.23304 0.23449 0.24028 0.24263 0.24880 0.25066 0.25380 0.26042 0.26482 0.26610 0.26993 0.27274 0.27515 0.27649 0.27840 0.28140 0.28548 0.28641 0.28811 0.29376 0.29745 0.29944 0.30186 0.30383 0.30863 0.31658 0.32990 0.34253 0.35191 0.35236 0.36609 0.39230 0.40457 0.41966 0.43664 0.45483 0.45916 0.46248 0.46667 0.47967 0.48697 0.49604 0.50048 0.51512 0.52154 0.52963 0.54200 0.54457 0.54654 0.55590 0.56251 0.56893 0.57603 0.58306 0.59355 0.60025 0.60339 0.61039 0.61340 0.61869 0.63090 0.63983 0.64797 0.64873 0.65813 0.66196 0.66870 0.67604 0.68506 0.69133 0.69494 0.72205 0.73203 0.94386 0.94785 0.96341 0.96626 0.97701 0.98440 0.98702 0.99267 1.00283 1.00556 1.01295 1.01521 1.02590 1.03322 1.03689 1.03795 1.03880 1.04440 1.05231 1.06491 1.06617 1.07138 1.07739 1.08018 1.08552 1.09030 1.09678 1.10189 1.10984 1.11589 1.11894 1.12005 1.13241 1.13651 1.14222 1.14872 1.15815 1.16271 1.17031 1.17569 1.19000 1.20654 1.23137 1.24917 1.24955 1.26723 1.28400 1.28665 1.29244 1.30037 1.31004 1.31811 1.32137 1.32369 1.33176 1.33458 1.34931 1.36346 1.37295 1.37704 1.38254 1.38971 1.40148 1.40747 1.41904 1.42319 1.43697 1.44617 1.44976 1.45483 1.46084 1.46873 1.47659 1.49195 1.49740 1.50333 1.52072 1.52918 1.52965 1.53312 1.54999 1.56410 1.56858 1.57577 1.58075 1.59750 1.61286 1.61747 1.62672 1.64270 1.64929 1.65987 1.66745 1.68687 1.69881 1.71030 1.71297 1.71726 1.73212 1.75079 1.75766 1.76534 1.77232 1.79140 1.80658 1.81140 1.81987 1.82190 1.83229 1.84813 1.86607 1.88069 2.02665 2.04027 2.04316 2.05259 2.05404 2.05758 2.17838 2.21674 2.24144 2.24745 2.26548 2.28191 2.30557 2.30991 2.31708 2.33473 2.34698 2.35737 2.36818 2.37760 2.38455 2.40932 2.42254 2.43998 2.44679 2.46851 2.48765 2.51752 2.52922 2.55489 2.56465 2.58512 2.60083 2.60773 2.67954 2.69069 2.69931 2.70688 2.70990 2.71643 2.73551 2.74015 2.74936 2.76872 2.78221 2.79094 2.79311 2.79741 2.82059 2.83054 2.84529 2.84899 2.87675 2.89044 2.89487 2.93363 3.06282 3.07042 3.07947 3.08674 3.08760 3.09143 3.09449 3.09697 3.10078 3.10898 3.11341 3.11545 3.12157 3.12477 3.13733 3.13979 3.15043 3.15160 3.16303 3.16753 3.16992 3.17477 3.18223 3.18573 3.19245 3.20100 3.21090 3.21591 3.29089 3.30409 3.30464 3.31294 3.31787 3.32045 3.33358 3.33620 3.34716 3.35003 3.36232 3.37717 3.39576 3.40416 3.68848 3.69709 3.70207 3.71253 3.72066 3.72803 3.73235 3.73980 3.74262 3.75428 3.76057 3.77173 3.77926 3.78899 3.90109 3.91430 3.92595 3.93014 3.93481 3.93597 3.93765 3.94194 3.95092 3.95750 3.95806 3.99204 3.99905 4.01797 5.00910 5.01829 5.02357 5.02927 5.03688 5.04096 5.04315 5.05586 5.06109 5.07302 5.08525 5.09303 5.14614 5.15357 5.37504 5.39205 5.40106 5.40940 5.44480 5.45045 5.45237 5.46431 5.47050 5.49225 5.49796 5.50590 5.51594 5.56502 5.65278 5.66039 5.66209 5.67768 5.68379 5.68811 5.69843 5.70723 5.71658 5.74565 5.75432 5.76278 5.76953 5.79305 49.88140 49.90981 49.91258 49.91693 49.92078 49.92219 49.93023 49.93752 49.94280 49.95250 49.95743 49.96740 49.97144 49.99167 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 -0.763922 0.394268 0.382989 -0.722267 0.364292 -0.851736 0.410115 0.359999 0.449034 -0.776717 0.367145 -0.762953 0.384861 -0.771350 0.397145 0.378378 -0.755244 0.418026 0.337398 -0.857606 0.381961 0.446954 -0.715129 0.362044 0.379249 -0.723050 0.405740 0.310614 -0.772138 0.347442 0.413894 -0.726201 0.366910 0.371963 -0.756789 0.336060 0.423430 -0.802663 0.412053 0.399604 0.404955 0.351242 -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 -0.013075 0.002024 0.007413 -0.015304 0.004897 0.004173 0.000180 -0.028690 0.026164 -0.006696 -0.010802 0.012672 0.002700 0.014345 -0.00000 -1.30264721e+00 1.03386855e+00 6.88738811e-01 1.59984410e+02 -4.03700167e-01 1.56767081e+02 -3.78954078e-01 4.90645353e-01 1.56004762e+02 -7.2668 -0.0004 0.0007 0.0010 8.3579 10.6440 33.3270 37.2979 41.1893 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 33.0739 37.2189 41.1258 48.6611 54.5912 56.7982 60.4728 65.7860 68.4389 69.8393 78.0356 79.2331 91.4449 104.0904 124.4350 135.6843 153.0503 168.3853 178.6197 180.0475 181.3591 190.7743 194.7393 197.0259 204.2566 207.0116 212.4432 221.5442 224.8869 229.9701 235.1752 239.3632 245.3606 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF6/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 CONF6 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 1293.2512192377 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) -0.0453071079 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.345124 0.000000 1.821506 4.222096 0.000000 6.981350 5.518795 6.268389 0.000000 6.150608 4.581498 5.609692 0.979479 0.000000 4.185166 4.470465 3.921425 4.440225 3.760171 0.000000 4.135444 3.814364 3.864934 3.653538 2.882835 0.987200 0.000000 6.810464 5.641839 5.892625 0.978352 1.534067 4.637977 3.871659 0.000000 5.160601 5.223134 4.856220 4.361685 3.806539 0.983159 1.564564 4.685176 0.000000 3.834065 0.986343 4.749650 5.375122 4.407162 4.162529 3.533455 5.661941 4.798883 0.000000 4.636136 1.565912 5.653392 5.879847 4.940826 5.025653 4.386623 6.236191 5.584254 0.964741 0.000000 2.793969 4.818998 0.978896 5.974033 5.442146 4.094002 4.006486 5.477238 4.945317 5.347435 6.261368 0.000000 3.218253 5.141935 1.555701 5.657091 5.169794 3.462570 3.525569 5.210347 4.230996 5.512302 6.463019 0.979972 0.000000 6.655487 7.105979 5.223637 3.851260 4.057898 4.184817 4.081816 3.347041 4.159460 7.176065 8.018963 4.533110 3.834292 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6.738730 6.547317 4.556395 4.306959 2.770906 3.125042 5.041100 1.794982 6.209062 6.873930 6.507983 5.714259 4.449577 4.203854 3.699515 2.758629 3.268251 3.317753 6.314517 6.259117 6.164600 7.576712 7.157780 7.363226 0.000000 7.137502 6.790588 6.538846 3.810910 3.726981 3.024719 3.153435 4.259999 2.168276 6.338597 7.011833 6.375468 5.594311 3.750922 3.688366 2.903852 1.778732 2.359791 2.359807 5.928793 5.951571 5.643240 7.510145 6.980960 7.379216 0.983531 0.000000 7.327262 7.476364 6.828806 5.308445 5.122288 3.228832 3.770331 5.696563 2.300897 6.985339 7.690225 6.746323 5.876554 4.539404 4.251634 3.856586 3.173741 3.872454 3.630554 6.872318 6.707374 6.697313 8.215363 7.794595 7.918489 0.965208 1.546412 0.000000 6.456598 6.049281 5.154686 2.816835 3.078192 5.062251 4.437585 1.862111 5.321018 6.327634 7.025519 4.499518 4.331292 2.725077 3.147827 3.006165 3.954614 3.410619 4.494825 2.778834 3.185969 1.809930 5.613328 4.658800 5.837423 5.954176 5.206591 6.416881 0.000000 7.194421 6.845307 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4.393275 5.221646 4.331651 4.391146 3.825070 4.277042 4.709980 4.740057 6.276083 7.210558 6.044669 0.978609 0.000000 2.981281 2.294388 4.064354 5.928384 4.968050 3.116608 2.921128 6.188885 3.830442 1.860722 2.602303 4.788158 4.765319 6.828838 6.179206 6.677639 6.590579 6.266029 7.496393 4.672886 4.588723 5.384895 3.476784 3.793068 3.133567 5.421585 5.773151 6.031173 6.679282 7.594515 6.670999 0.977474 1.545344 0.000000 4.480373 5.961363 3.188533 5.214859 4.860866 2.706189 3.069513 4.909510 3.126711 6.058187 7.010228 2.779456 1.807363 2.791022 1.812796 3.167179 4.383800 4.605583 5.238442 4.045442 3.388475 4.009315 5.737277 5.210355 5.238905 4.284417 4.167279 4.276841 4.348274 5.051079 3.645248 4.665622 3.910135 5.121686 0.000000 4.903817 6.695550 3.704849 6.059006 5.725211 3.169159 3.745572 5.790716 3.471743 6.752990 7.706052 3.364114 2.399675 3.356796 2.405746 3.715551 4.903207 5.272856 5.697961 4.974723 4.260463 4.957767 6.498135 6.044092 5.910293 4.480575 4.489702 4.273023 5.230006 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4.274547 5.757327 3.454890 3.920583 2.487542 7.697819 7.946871 8.014418 7.365986 8.075267 7.315368 3.215731 3.734499 3.557109 5.158073 5.453055 4.923679 5.399660 5.109703 1.564303 5.006486 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5363,.0324,1.3916;3.1301,.2184,-1.9235;2.1679,-1.0034,2.0017;-2.3042,-.6315,-2.375;-1.4175,-.2364,-2.2439;-.1624,1.837,.6308;-.0917,1.2608,-.1676;-2.2544,-1.465,-1.8653;-.9699,2.3787,.4857;2.7837,1.0948,-2.2146;3.2088,1.296,-3.057;1.4168,-1.6,2.1972;.6702,-1.0066,2.4224;-3.0167,-1.131,1.3767;-2.2588,-.7177,1.8415;-3.3535,-.4348,.7765;-3.7805,.764,-.5554;-3.2974,.3025,-1.286;-4.706,.8008,-.8275;.7614,-2.1992,-.4156;.9496,-2.0317,.5371;-.1679,-2.5101,-.4533;3.4415,-1.3085,-1.0637;2.5593,-1.7153,-1.0138;3.5705,-.9155,-.1752;-2.5706,3.1314,.1805;-3.0602,2.3218,-.0881;-2.9638,3.3942,1.0219;-1.9599,-2.7465,-.5467;-2.3571,-3.6253,-.5183;-2.3551,-2.2388,.2054;2.5807,2.3531,.3012;1.6171,2.31,.4663;2.6819,2.0557,-.6244;-.787,.0527,2.5672;-.9076,.5081,3.4097;-.563,.7561,1.9059;.2018,.25,-1.563;1.0227,.6089,-1.9549;3.2274,.917,1.0766;.4639,-.6109,-1.1609;4.3283,.1923,1.9192; 0.4021882 0.2488072 0.2326698 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= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74691399981 -1070.74691400 1 1.067091994928e+03 -5.117549520860e+03 1.686490867988e+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. PT186.500S Tue Nov 5 05:15:00 2024 -19.12953 -19.12888 -19.12849 -19.12794 -19.12736 -19.12341 -19.11926 -19.11859 -19.11682 -19.11623 -19.11533 -19.11428 -19.11356 -19.11106 -1.02962 -1.02496 -1.02043 -1.01887 -1.01784 -1.01223 -1.00975 -1.00857 -1.00177 -1.00022 -0.99855 -0.99319 -0.99092 -0.98683 -0.54547 -0.54025 -0.53959 -0.53845 -0.53759 -0.53464 -0.53286 -0.53071 -0.52850 -0.52536 -0.52305 -0.52121 -0.51892 -0.51602 -0.44515 -0.43598 -0.43153 -0.42094 -0.41485 -0.40916 -0.40525 -0.40010 -0.39437 -0.38992 -0.38430 -0.38124 -0.37596 -0.36284 -0.33015 -0.32851 -0.32782 -0.32683 -0.32546 -0.32444 -0.32352 -0.32111 -0.31850 -0.31764 -0.31699 -0.31629 -0.31479 -0.31272 -0.00009 0.02569 0.03842 0.04152 0.05852 0.06963 0.07118 0.07530 0.09172 0.09560 0.10187 0.10897 0.11472 0.11649 0.11938 0.12209 0.13173 0.13608 0.14094 0.14530 0.14828 0.15313 0.15750 0.16602 0.17035 0.17366 0.17599 0.18052 0.18379 0.18921 0.19550 0.20148 0.20274 0.20610 0.21401 0.21585 0.21606 0.22534 0.22903 0.23304 0.23449 0.24028 0.24263 0.24880 0.25066 0.25380 0.26042 0.26482 0.26610 0.26993 0.27274 0.27515 0.27649 0.27840 0.28140 0.28548 0.28641 0.28811 0.29376 0.29745 0.29944 0.30186 0.30383 0.30863 0.31658 0.32990 0.34253 0.35191 0.35236 0.36609 0.39230 0.40457 0.41966 0.43664 0.45483 0.45916 0.46248 0.46667 0.47967 0.48697 0.49604 0.50048 0.51512 0.52154 0.52963 0.54200 0.54457 0.54654 0.55590 0.56251 0.56893 0.57603 0.58306 0.59355 0.60025 0.60339 0.61039 0.61340 0.61869 0.63090 0.63983 0.64797 0.64873 0.65813 0.66196 0.66870 0.67604 0.68506 0.69133 0.69494 0.72205 0.73203 0.94386 0.94785 0.96341 0.96626 0.97701 0.98440 0.98702 0.99267 1.00283 1.00556 1.01295 1.01521 1.02590 1.03322 1.03689 1.03795 1.03880 1.04440 1.05231 1.06491 1.06617 1.07138 1.07739 1.08018 1.08552 1.09030 1.09678 1.10189 1.10984 1.11589 1.11894 1.12005 1.13241 1.13651 1.14222 1.14872 1.15815 1.16271 1.17031 1.17569 1.19000 1.20654 1.23137 1.24917 1.24955 1.26723 1.28400 1.28665 1.29244 1.30037 1.31004 1.31811 1.32137 1.32369 1.33176 1.33458 1.34931 1.36346 1.37295 1.37704 1.38254 1.38971 1.40148 1.40747 1.41904 1.42319 1.43697 1.44617 1.44976 1.45483 1.46084 1.46873 1.47659 1.49195 1.49740 1.50333 1.52072 1.52918 1.52965 1.53312 1.54999 1.56410 1.56858 1.57577 1.58075 1.59750 1.61286 1.61747 1.62672 1.64270 1.64929 1.65987 1.66745 1.68687 1.69881 1.71030 1.71297 1.71726 1.73212 1.75079 1.75766 1.76534 1.77232 1.79140 1.80658 1.81140 1.81987 1.82190 1.83229 1.84813 1.86607 1.88069 2.02665 2.04027 2.04316 2.05259 2.05404 2.05758 2.17838 2.21674 2.24144 2.24745 2.26548 2.28191 2.30557 2.30991 2.31708 2.33473 2.34698 2.35737 2.36818 2.37760 2.38455 2.40932 2.42254 2.43998 2.44679 2.46851 2.48765 2.51752 2.52922 2.55489 2.56465 2.58512 2.60083 2.60773 2.67954 2.69069 2.69931 2.70688 2.70990 2.71643 2.73551 2.74015 2.74936 2.76872 2.78221 2.79094 2.79311 2.79741 2.82059 2.83054 2.84529 2.84899 2.87675 2.89044 2.89487 2.93363 3.06282 3.07042 3.07947 3.08674 3.08760 3.09143 3.09449 3.09697 3.10078 3.10898 3.11341 3.11545 3.12157 3.12477 3.13733 3.13979 3.15043 3.15160 3.16303 3.16753 3.16992 3.17477 3.18223 3.18574 3.19245 3.20100 3.21090 3.21591 3.29089 3.30409 3.30464 3.31294 3.31787 3.32045 3.33358 3.33620 3.34715 3.35003 3.36232 3.37717 3.39576 3.40416 3.68848 3.69709 3.70207 3.71253 3.72066 3.72803 3.73235 3.73980 3.74262 3.75428 3.76057 3.77173 3.77926 3.78899 3.90109 3.91430 3.92595 3.93014 3.93481 3.93597 3.93765 3.94194 3.95092 3.95750 3.95806 3.99204 3.99905 4.01797 5.00910 5.01829 5.02357 5.02927 5.03688 5.04096 5.04315 5.05586 5.06109 5.07302 5.08525 5.09303 5.14614 5.15357 5.37504 5.39205 5.40106 5.40940 5.44480 5.45045 5.45237 5.46431 5.47051 5.49225 5.49796 5.50590 5.51594 5.56502 5.65278 5.66039 5.66209 5.67768 5.68379 5.68811 5.69843 5.70724 5.71658 5.74565 5.75432 5.76278 5.76953 5.79305 49.88140 49.90981 49.91258 49.91693 49.92078 49.92219 49.93023 49.93751 49.94280 49.95250 49.95743 49.96741 49.97144 49.99167 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 -0.763921 0.394267 0.382990 -0.722266 0.364292 -0.851736 0.410115 0.359999 0.449034 -0.776715 0.367144 -0.762955 0.384862 -0.771351 0.397145 0.378379 -0.755243 0.418026 0.337397 -0.857605 0.381961 0.446954 -0.715131 0.362044 0.379250 -0.723051 0.405741 0.310614 -0.772137 0.347442 0.413893 -0.726201 0.366910 0.371963 -0.756788 0.336059 0.423429 -0.802663 0.412053 0.399604 0.404955 0.351242 -0.00000 -3.3110 2.6278 1.7506 4.5752 -78.0978 -109.4854 -92.1213 4.9727 -6.0844 9.1098 15.1371 -16.2506 1.1135 4.9727 -6.0844 9.1098 -57.0482 -61.7123 28.3139 -77.2067 51.4623 4.6591 47.5112 63.4839 -1.5476 -40.5620 -2751.8104 -1718.9734 -1228.9931 -25.5178 245.0194 125.4724 105.7530 -215.6883 38.1046 -902.3721 -710.6339 -518.8774 10.7204 -72.1934 19.9406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.746914 RMSD=7.842e-09 Dipole=-0.1911805,1.1047453,-1.4082365 Quadrupole=-9.7826899,12.1830408,-2.4003508,0.0866197,-9.0712439,-3.0691538 PG=C01 [X(H28O14)] 0 1.8898845672 -3.2899453227 -0.2674203994 0 -1.0924311802 -3.2884295068 1.2477179628 0 2.6337260482 -1.6683514291 0.1000266312 0 -2.1735064847 2.1194783608 1.4548571544 0 -2.0742618562 1.1860392557 1.1751756429 0 -0.398818933 -0.1884013187 -1.8977204676 0 -0.7778614234 -0.2129452129 -0.9865190275 0 -1.3227374969 2.3110358475 1.8983326929 0 -0.9532111076 0.4580786776 -2.3889591831 0 -1.8399342562 -3.1789111859 0.613590247 0 -2.5647505705 -3.7248121591 0.9412453933 0 2.9377774702 -0.786839022 0.3978941349 0 2.6841933752 -0.1717266062 -0.3216033983 0 1.1026722012 3.3181992267 -0.1766837179 0 1.4491943184 2.5407769912 -0.6633070439 0 0.1837192269 3.4259129378 -0.4966034355 0 -1.6199859535 3.4315784954 -0.8710599363 0 -1.9131976928 2.9890062456 -0.0354346493 0 -2.0583995044 4.2914109551 -0.8869954268 0 0.8841972684 -0.2945064164 2.174379789 0 1.6475080474 -0.4134431104 1.5626099798 0 0.8140534456 0.6713445744 2.3287355308 0 0.4486832365 -3.1588359455 2.1286908224 0 0.5092934484 -2.2079879482 2.3246608955 0 1.034827968 -3.2774981383 1.3522624865 0 -1.9094988857 1.8091479381 -3.0832842228 0 -1.8403178986 2.4356476789 -2.3282705356 0 -1.4064106198 2.2205899926 -3.7968976866 0 0.4829654427 2.4507326635 2.3312056542 0 0.8565072226 3.0346237377 3.0023888899 0 0.7897950823 2.8001280091 1.4574583446 0 -0.3679894955 -2.9965717703 -1.7851130755 0 -0.4049000211 -2.0356870977 -1.9668108236 0 -0.9853180958 -3.1262351247 -1.0384215948 0 1.9880664727 1.0195630741 -1.4889917706 0 2.453521253 1.124019024 -2.3281614197 0 1.1289592528 0.5756885571 -1.706301002 0 -1.4036755735 -0.4196207591 0.6322340228 0 -1.7431539517 -1.3366216616 0.6465459356 0 1.1258438256 -3.2211110793 -0.8907560184 0 -0.5870543656 -0.4391846218 1.1839435006 0 2.4209011802 -4.0372278165 -0.5685390565 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8899,-3.2899,-.2674;-1.0924,-3.2884,1.2477;2.6337,-1.6684,.1;-2.1735,2.1195,1.4549;-2.0743,1.186,1.1752;-.3988,-.1884,-1.8977;-.7779,-.2129,-.9865;-1.3227,2.311,1.8983;-.9532,.4581,-2.389;-1.8399,-3.1789,.6136;-2.5648,-3.7248,.9412;2.9378,-.7868,.3979;2.6842,-.1717,-.3216;1.1027,3.3182,-.1767;1.4492,2.5408,-.6633;.1837,3.4259,-.4966;-1.62,3.4316,-.8711;-1.9132,2.989,-.0354;-2.0584,4.2914,-.887;.8842,-.2945,2.1744;1.6475,-.4134,1.5626;.8141,.6713,2.3287;.4487,-3.1588,2.1287;.5093,-2.208,2.3247;1.0348,-3.2775,1.3523;-1.9095,1.8091,-3.0833;-1.8403,2.4356,-2.3283;-1.4064,2.2206,-3.7969;.483,2.4507,2.3312;.8565,3.0346,3.0024;.7898,2.8001,1.4575;-.368,-2.9966,-1.7851;-.4049,-2.0357,-1.9668;-.9853,-3.1262,-1.0384;1.9881,1.0196,-1.489;2.4535,1.124,-2.3282;1.129,.5757,-1.7063;-1.4037,-.4196,.6322;-1.7432,-1.3366,.6465;1.1258,-3.2211,-.8908;-.5871,-.4392,1.1839;2.4209,-4.0372,-.5685; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF6/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 CONF6 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 1293.2512192377 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) -0.0453071079 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.345124 0.000000 1.821506 4.222096 0.000000 6.981350 5.518795 6.268389 0.000000 6.150608 4.581498 5.609692 0.979479 0.000000 4.185166 4.470465 3.921425 4.440225 3.760171 0.000000 4.135444 3.814364 3.864934 3.653538 2.882835 0.987200 0.000000 6.810464 5.641839 5.892625 0.978352 1.534067 4.637977 3.871659 0.000000 5.160601 5.223134 4.856220 4.361685 3.806539 0.983159 1.564564 4.685176 0.000000 3.834065 0.986343 4.749650 5.375122 4.407162 4.162529 3.533455 5.661941 4.798883 0.000000 4.636136 1.565912 5.653392 5.879847 4.940826 5.025653 4.386623 6.236191 5.584254 0.964741 0.000000 2.793969 4.818998 0.978896 5.974033 5.442146 4.094002 4.006486 5.477238 4.945317 5.347435 6.261368 0.000000 3.218253 5.141935 1.555701 5.657091 5.169794 3.462570 3.525569 5.210347 4.230996 5.512302 6.463019 0.979972 0.000000 6.655487 7.105979 5.223637 3.851260 4.057898 4.184817 4.081816 3.347041 4.159460 7.176065 8.018963 4.533110 3.834292 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5363,.0324,1.3916;3.1301,.2184,-1.9235;2.1679,-1.0034,2.0017;-2.3042,-.6315,-2.375;-1.4175,-.2364,-2.2439;-.1624,1.837,.6308;-.0917,1.2608,-.1676;-2.2544,-1.465,-1.8653;-.9699,2.3787,.4857;2.7837,1.0948,-2.2146;3.2088,1.296,-3.057;1.4168,-1.6,2.1972;.6702,-1.0066,2.4224;-3.0167,-1.131,1.3767;-2.2588,-.7177,1.8415;-3.3535,-.4348,.7765;-3.7805,.764,-.5554;-3.2974,.3025,-1.286;-4.706,.8008,-.8275;.7614,-2.1992,-.4156;.9496,-2.0317,.5371;-.1679,-2.5101,-.4533;3.4415,-1.3085,-1.0637;2.5593,-1.7153,-1.0138;3.5705,-.9155,-.1752;-2.5706,3.1314,.1805;-3.0602,2.3218,-.0881;-2.9638,3.3942,1.0219;-1.9599,-2.7465,-.5467;-2.3571,-3.6253,-.5183;-2.3551,-2.2388,.2054;2.5807,2.3531,.3012;1.6171,2.31,.4663;2.6819,2.0557,-.6244;-.787,.0527,2.5672;-.9076,.5081,3.4097;-.563,.7561,1.9059;.2018,.25,-1.563;1.0227,.6089,-1.9549;3.2274,.917,1.0766;.4639,-.6109,-1.1609;4.3283,.1923,1.9192; 0.4021882 0.2488072 0.2326698 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= 1.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74691399981 -1070.74691400 1 1.067091994928e+03 -5.117549520860e+03 1.686490867988e+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. PT11174.800S Tue Nov 5 05:41:38 2024 -19.12953 -19.12888 -19.12849 -19.12794 -19.12736 -19.12341 -19.11926 -19.11859 -19.11682 -19.11623 -19.11533 -19.11428 -19.11356 -19.11106 -1.02962 -1.02496 -1.02043 -1.01887 -1.01784 -1.01223 -1.00975 -1.00857 -1.00177 -1.00022 -0.99855 -0.99319 -0.99092 -0.98683 -0.54547 -0.54025 -0.53959 -0.53845 -0.53759 -0.53464 -0.53286 -0.53071 -0.52850 -0.52536 -0.52305 -0.52121 -0.51892 -0.51602 -0.44515 -0.43598 -0.43153 -0.42094 -0.41485 -0.40916 -0.40525 -0.40010 -0.39437 -0.38992 -0.38430 -0.38124 -0.37596 -0.36284 -0.33015 -0.32851 -0.32782 -0.32683 -0.32546 -0.32444 -0.32352 -0.32111 -0.31850 -0.31764 -0.31699 -0.31629 -0.31479 -0.31272 -0.00009 0.02569 0.03842 0.04152 0.05852 0.06963 0.07118 0.07530 0.09172 0.09560 0.10187 0.10897 0.11472 0.11649 0.11938 0.12209 0.13173 0.13608 0.14094 0.14530 0.14828 0.15313 0.15750 0.16602 0.17035 0.17366 0.17599 0.18052 0.18379 0.18921 0.19550 0.20148 0.20274 0.20610 0.21401 0.21585 0.21606 0.22534 0.22903 0.23304 0.23449 0.24028 0.24263 0.24880 0.25066 0.25380 0.26042 0.26482 0.26610 0.26993 0.27274 0.27515 0.27649 0.27840 0.28140 0.28548 0.28641 0.28811 0.29376 0.29745 0.29944 0.30186 0.30383 0.30863 0.31658 0.32990 0.34253 0.35191 0.35236 0.36609 0.39230 0.40457 0.41966 0.43664 0.45483 0.45916 0.46248 0.46667 0.47967 0.48697 0.49604 0.50048 0.51512 0.52154 0.52963 0.54200 0.54457 0.54654 0.55590 0.56251 0.56893 0.57603 0.58306 0.59355 0.60025 0.60339 0.61039 0.61340 0.61869 0.63090 0.63983 0.64797 0.64873 0.65813 0.66196 0.66870 0.67604 0.68506 0.69133 0.69494 0.72205 0.73203 0.94386 0.94785 0.96341 0.96626 0.97701 0.98440 0.98702 0.99267 1.00283 1.00556 1.01295 1.01521 1.02590 1.03322 1.03689 1.03795 1.03880 1.04440 1.05231 1.06491 1.06617 1.07138 1.07739 1.08018 1.08552 1.09030 1.09678 1.10189 1.10984 1.11589 1.11894 1.12005 1.13241 1.13651 1.14222 1.14872 1.15815 1.16271 1.17031 1.17569 1.19000 1.20654 1.23137 1.24917 1.24955 1.26723 1.28400 1.28665 1.29244 1.30037 1.31004 1.31811 1.32137 1.32369 1.33176 1.33458 1.34931 1.36346 1.37295 1.37704 1.38254 1.38971 1.40148 1.40747 1.41904 1.42319 1.43697 1.44617 1.44976 1.45483 1.46084 1.46873 1.47659 1.49195 1.49740 1.50333 1.52072 1.52918 1.52965 1.53312 1.54999 1.56410 1.56858 1.57577 1.58075 1.59750 1.61286 1.61747 1.62672 1.64270 1.64929 1.65987 1.66745 1.68687 1.69881 1.71030 1.71297 1.71726 1.73212 1.75079 1.75766 1.76534 1.77232 1.79140 1.80658 1.81140 1.81987 1.82190 1.83229 1.84813 1.86607 1.88069 2.02665 2.04027 2.04316 2.05259 2.05404 2.05758 2.17838 2.21674 2.24144 2.24745 2.26548 2.28191 2.30557 2.30991 2.31708 2.33473 2.34698 2.35737 2.36818 2.37760 2.38455 2.40932 2.42254 2.43998 2.44679 2.46851 2.48765 2.51752 2.52922 2.55489 2.56465 2.58512 2.60083 2.60773 2.67954 2.69069 2.69931 2.70688 2.70990 2.71643 2.73551 2.74015 2.74936 2.76872 2.78221 2.79094 2.79311 2.79741 2.82059 2.83054 2.84529 2.84899 2.87675 2.89044 2.89487 2.93363 3.06282 3.07042 3.07947 3.08674 3.08760 3.09143 3.09449 3.09697 3.10078 3.10898 3.11341 3.11545 3.12157 3.12477 3.13733 3.13979 3.15043 3.15160 3.16303 3.16753 3.16992 3.17477 3.18223 3.18574 3.19245 3.20100 3.21090 3.21591 3.29089 3.30409 3.30464 3.31294 3.31787 3.32045 3.33358 3.33620 3.34715 3.35003 3.36232 3.37717 3.39576 3.40416 3.68848 3.69709 3.70207 3.71253 3.72066 3.72803 3.73235 3.73980 3.74262 3.75428 3.76057 3.77173 3.77926 3.78899 3.90109 3.91430 3.92595 3.93014 3.93481 3.93597 3.93765 3.94194 3.95092 3.95750 3.95806 3.99204 3.99905 4.01797 5.00910 5.01829 5.02357 5.02927 5.03688 5.04096 5.04315 5.05586 5.06109 5.07302 5.08525 5.09303 5.14614 5.15357 5.37504 5.39205 5.40106 5.40940 5.44480 5.45045 5.45237 5.46431 5.47051 5.49225 5.49796 5.50590 5.51594 5.56502 5.65278 5.66039 5.66209 5.67768 5.68379 5.68811 5.69843 5.70724 5.71658 5.74565 5.75432 5.76278 5.76953 5.79305 49.88140 49.90981 49.91258 49.91693 49.92078 49.92219 49.93023 49.93751 49.94280 49.95250 49.95743 49.96741 49.97144 49.99167 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 -0.763921 0.394267 0.382990 -0.722266 0.364292 -0.851736 0.410115 0.359999 0.449034 -0.776715 0.367144 -0.762955 0.384862 -0.771351 0.397145 0.378379 -0.755243 0.418026 0.337397 -0.857605 0.381961 0.446954 -0.715131 0.362044 0.379250 -0.723051 0.405741 0.310614 -0.772137 0.347442 0.413893 -0.726201 0.366910 0.371963 -0.756788 0.336059 0.423429 -0.802663 0.412053 0.399604 0.404955 0.351242 -0.00000 -3.3110 2.6278 1.7506 4.5752 -78.0978 -109.4854 -92.1213 4.9727 -6.0844 9.1098 15.1371 -16.2506 1.1135 4.9727 -6.0844 9.1098 -57.0482 -61.7123 28.3139 -77.2067 51.4623 4.6591 47.5112 63.4839 -1.5476 -40.5620 -2751.8104 -1718.9734 -1228.9931 -25.5178 245.0194 125.4724 105.7530 -215.6883 38.1046 -902.3721 -710.6339 -518.8774 10.7204 -72.1934 19.9406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.746914 RMSD=7.842e-09 Dipole=-0.1911805,1.1047453,-1.4082365 Quadrupole=-9.7826899,12.1830408,-2.4003508,0.0866197,-9.0712439,-3.0691538 PG=C01 [X(H28O14)] 0 1.8898845672 -3.2899453227 -0.2674203994 0 -1.0924311802 -3.2884295068 1.2477179628 0 2.6337260482 -1.6683514291 0.1000266312 0 -2.1735064847 2.1194783608 1.4548571544 0 -2.0742618562 1.1860392557 1.1751756429 0 -0.398818933 -0.1884013187 -1.8977204676 0 -0.7778614234 -0.2129452129 -0.9865190275 0 -1.3227374969 2.3110358475 1.8983326929 0 -0.9532111076 0.4580786776 -2.3889591831 0 -1.8399342562 -3.1789111859 0.613590247 0 -2.5647505705 -3.7248121591 0.9412453933 0 2.9377774702 -0.786839022 0.3978941349 0 2.6841933752 -0.1717266062 -0.3216033983 0 1.1026722012 3.3181992267 -0.1766837179 0 1.4491943184 2.5407769912 -0.6633070439 0 0.1837192269 3.4259129378 -0.4966034355 0 -1.6199859535 3.4315784954 -0.8710599363 0 -1.9131976928 2.9890062456 -0.0354346493 0 -2.0583995044 4.2914109551 -0.8869954268 0 0.8841972684 -0.2945064164 2.174379789 0 1.6475080474 -0.4134431104 1.5626099798 0 0.8140534456 0.6713445744 2.3287355308 0 0.4486832365 -3.1588359455 2.1286908224 0 0.5092934484 -2.2079879482 2.3246608955 0 1.034827968 -3.2774981383 1.3522624865 0 -1.9094988857 1.8091479381 -3.0832842228 0 -1.8403178986 2.4356476789 -2.3282705356 0 -1.4064106198 2.2205899926 -3.7968976866 0 0.4829654427 2.4507326635 2.3312056542 0 0.8565072226 3.0346237377 3.0023888899 0 0.7897950823 2.8001280091 1.4574583446 0 -0.3679894955 -2.9965717703 -1.7851130755 0 -0.4049000211 -2.0356870977 -1.9668108236 0 -0.9853180958 -3.1262351247 -1.0384215948 0 1.9880664727 1.0195630741 -1.4889917706 0 2.453521253 1.124019024 -2.3281614197 0 1.1289592528 0.5756885571 -1.706301002 0 -1.4036755735 -0.4196207591 0.6322340228 0 -1.7431539517 -1.3366216616 0.6465459356 0 1.1258438256 -3.2211110793 -0.8907560184 0 -0.5870543656 -0.4391846218 1.1839435006 0 2.4209011802 -4.0372278165 -0.5685390565 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8899,-3.2899,-.2674;-1.0924,-3.2884,1.2477;2.6337,-1.6684,.1;-2.1735,2.1195,1.4549;-2.0743,1.186,1.1752;-.3988,-.1884,-1.8977;-.7779,-.2129,-.9865;-1.3227,2.311,1.8983;-.9532,.4581,-2.389;-1.8399,-3.1789,.6136;-2.5648,-3.7248,.9412;2.9378,-.7868,.3979;2.6842,-.1717,-.3216;1.1027,3.3182,-.1767;1.4492,2.5408,-.6633;.1837,3.4259,-.4966;-1.62,3.4316,-.8711;-1.9132,2.989,-.0354;-2.0584,4.2914,-.887;.8842,-.2945,2.1744;1.6475,-.4134,1.5626;.8141,.6713,2.3287;.4487,-3.1588,2.1287;.5093,-2.208,2.3247;1.0348,-3.2775,1.3523;-1.9095,1.8091,-3.0833;-1.8403,2.4356,-2.3283;-1.4064,2.2206,-3.7969;.483,2.4507,2.3312;.8565,3.0346,3.0024;.7898,2.8001,1.4575;-.368,-2.9966,-1.7851;-.4049,-2.0357,-1.9668;-.9853,-3.1262,-1.0384;1.9881,1.0196,-1.489;2.4535,1.124,-2.3282;1.129,.5757,-1.7063;-1.4037,-.4196,.6322;-1.7432,-1.3366,.6465;1.1258,-3.2211,-.8908;-.5871,-.4392,1.1839;2.4209,-4.0372,-.5685; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF6/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 CONF6 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 1293.2512192377 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) -0.0453071079 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.345124 0.000000 1.821506 4.222096 0.000000 6.981350 5.518795 6.268389 0.000000 6.150608 4.581498 5.609692 0.979479 0.000000 4.185166 4.470465 3.921425 4.440225 3.760171 0.000000 4.135444 3.814364 3.864934 3.653538 2.882835 0.987200 0.000000 6.810464 5.641839 5.892625 0.978352 1.534067 4.637977 3.871659 0.000000 5.160601 5.223134 4.856220 4.361685 3.806539 0.983159 1.564564 4.685176 0.000000 3.834065 0.986343 4.749650 5.375122 4.407162 4.162529 3.533455 5.661941 4.798883 0.000000 4.636136 1.565912 5.653392 5.879847 4.940826 5.025653 4.386623 6.236191 5.584254 0.964741 0.000000 2.793969 4.818998 0.978896 5.974033 5.442146 4.094002 4.006486 5.477238 4.945317 5.347435 6.261368 0.000000 3.218253 5.141935 1.555701 5.657091 5.169794 3.462570 3.525569 5.210347 4.230996 5.512302 6.463019 0.979972 0.000000 6.655487 7.105979 5.223637 3.851260 4.057898 4.184817 4.081816 3.347041 4.159460 7.176065 8.018963 4.533110 3.834292 0.000000 5.860739 6.640145 4.438756 4.217591 4.198818 3.519566 3.556294 3.781321 3.617604 6.720392 7.612092 3.796716 2.999943 0.980441 0.000000 6.932985 7.053624 5.684191 3.327384 3.593099 3.919917 3.795516 3.041066 3.698873 6.996528 7.794509 5.111970 4.384747 0.978992 1.553281 0.000000 7.606737 7.065836 6.711659 2.727248 3.071790 3.955949 3.742333 3.002250 3.404454 6.778727 7.442510 6.338651 5.640183 2.812095 3.202586 1.842173 0.000000 7.344555 6.459593 6.510288 1.744938 2.177661 3.982131 3.527895 2.132544 3.586955 6.202403 6.815701 6.162527 5.586424 3.037069 3.449756 2.191033 0.990007 0.000000 8.570285 7.933730 7.649119 3.196062 3.727752 4.883082 4.683899 3.495874 4.262836 7.622677 8.237639 7.238878 6.536930 3.382907 3.926572 2.434869 0.965284 1.562849 0.000000 3.993301 3.705312 3.041585 3.961640 3.455851 4.270760 3.572166 3.425728 4.976597 4.263420 5.018253 2.759617 3.079772 4.315886 4.050990 4.633178 5.424882 4.846664 6.249923 0.000000 3.417897 3.983964 2.164849 4.585570 4.069400 4.026411 3.524298 4.044484 4.810217 4.550902 5.393921 1.777859 2.164117 4.152968 3.704248 4.596052 5.602094 5.177744 6.470701 0.985419 0.000000 4.856877 4.525825 3.708440 3.433114 3.152456 4.480307 3.782469 2.727583 5.042356 4.980948 5.715561 3.219418 3.351491 3.655990 3.584759 3.995936 4.876693 4.289377 5.629990 0.980619 1.567916 0.000000 2.799214 1.779871 3.333382 5.932161 5.113940 5.074813 4.459509 5.754172 5.954540 2.744759 3.288030 3.849366 4.463661 6.906116 6.425096 7.093750 7.530701 6.932379 8.419383 2.897610 3.048739 3.852765 0.000000 3.129784 2.211941 3.123046 5.165359 4.417635 4.767799 4.074417 4.894862 5.609371 3.064201 3.696531 3.410224 3.984880 6.094880 5.688773 6.309229 6.822842 6.200586 7.690902 1.955645 2.257575 2.895419 0.972723 0.000000 1.831570 2.129855 2.591124 6.279434 5.442515 4.707468 4.259956 6.089993 5.648325 2.969783 3.650478 3.276495 3.894618 6.770931 6.171430 7.005599 7.550027 7.062976 8.477660 3.097871 2.936398 4.073770 0.980045 1.538050 0.000000 6.954506 6.738730 6.547317 4.556395 4.306959 2.770906 3.125042 5.041100 1.794982 6.209062 6.873930 6.507983 5.714259 4.449577 4.203854 3.699515 2.758629 3.268251 3.317753 6.314517 6.259117 6.164600 7.576712 7.157780 7.363226 0.000000 7.137502 6.790588 6.538846 3.810910 3.726981 3.024719 3.153435 4.259999 2.168276 6.338597 7.011833 6.375468 5.594311 3.750922 3.688366 2.903852 1.778732 2.359791 2.359807 5.928793 5.951571 5.643240 7.510145 6.980960 7.379216 0.983531 0.000000 7.327262 7.476364 6.828806 5.308445 5.122288 3.228832 3.770331 5.696563 2.300897 6.985339 7.690225 6.746323 5.876554 4.539404 4.251634 3.856586 3.173741 3.872454 3.630554 6.872318 6.707374 6.697313 8.215363 7.794595 7.918489 0.965208 1.546412 0.000000 6.456598 6.049281 5.154686 2.816835 3.078192 5.062251 4.437585 1.862111 5.321018 6.327634 7.025519 4.499518 4.331292 2.725077 3.147827 3.006165 3.954614 3.410619 4.494825 2.778834 3.185969 1.809930 5.613328 4.658800 5.837423 5.954176 5.206591 6.416881 0.000000 7.194421 6.845307 5.805186 3.523255 3.917318 5.997900 5.397152 2.547867 6.243420 7.182282 7.851324 5.071356 4.966895 3.201174 3.745996 3.584508 4.614564 4.111170 5.020309 3.430667 3.819399 2.457783 6.268063 5.297627 6.526684 6.796175 6.003963 7.212056 0.964857 0.000000 6.424515 6.376308 5.020957 3.040468 3.299665 4.647724 4.184398 2.212775 4.828892 6.586084 7.354882 4.313101 3.947876 1.742616 2.236005 2.139461 3.409952 3.093635 3.979020 3.177995 3.327727 2.300311 6.006343 5.090378 6.083473 5.374623 4.624076 5.724285 0.989776 1.564049 0.000000 2.736321 3.131782 3.785263 6.319119 5.400825 2.810596 2.924778 6.530698 3.555520 2.820221 3.576188 4.536137 4.408790 6.680286 5.934883 6.573656 6.612420 6.424655 7.535170 4.954464 4.684232 5.636895 4.001393 4.275714 3.448180 5.211184 5.654359 5.687211 6.880504 7.797108 6.742141 0.000000 3.118834 3.517848 3.693237 5.665790 4.799830 1.848587 2.102965 5.888613 2.587996 3.166189 3.996860 4.280764 3.965294 5.843067 5.106938 5.686568 5.706846 5.590413 6.628139 4.673643 4.393275 5.221646 4.331651 4.391146 3.825070 4.277042 4.709980 4.740057 6.276083 7.210558 6.044669 0.978609 0.000000 2.981281 2.294388 4.064354 5.928384 4.968050 3.116608 2.921128 6.188885 3.830442 1.860722 2.602303 4.788158 4.765319 6.828838 6.179206 6.677639 6.590579 6.266029 7.496393 4.672886 4.588723 5.384895 3.476784 3.793068 3.133567 5.421585 5.773151 6.031173 6.679282 7.594515 6.670999 0.977474 1.545344 0.000000 4.480373 5.961363 3.188533 5.214859 4.860866 2.706189 3.069513 4.909510 3.126711 6.058187 7.010228 2.779456 1.807363 2.791022 1.812796 3.167179 4.383800 4.605583 5.238442 4.045442 3.388475 4.009315 5.737277 5.210355 5.238905 4.284417 4.167279 4.276841 4.348274 5.051079 3.645248 4.665622 3.910135 5.121686 0.000000 4.903817 6.695550 3.704849 6.059006 5.725211 3.169159 3.745572 5.790716 3.471743 6.752990 7.706052 3.364114 2.399675 3.356796 2.405746 3.715551 4.903207 5.272856 5.697961 4.974723 4.260463 4.957767 6.498135 6.044092 5.910293 4.480575 4.489702 4.273023 5.230006 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4.274547 5.757327 3.454890 3.920583 2.487542 7.697819 7.946871 8.014418 7.365986 8.075267 7.315368 3.215731 3.734499 3.557109 5.158073 5.453055 4.923679 5.399660 5.109703 1.564303 5.006486 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5363,.0324,1.3916;3.1301,.2184,-1.9235;2.1679,-1.0034,2.0017;-2.3042,-.6315,-2.375;-1.4175,-.2364,-2.2439;-.1624,1.837,.6308;-.0917,1.2608,-.1676;-2.2544,-1.465,-1.8653;-.9699,2.3787,.4857;2.7837,1.0948,-2.2146;3.2088,1.296,-3.057;1.4168,-1.6,2.1972;.6702,-1.0066,2.4224;-3.0167,-1.131,1.3767;-2.2588,-.7177,1.8415;-3.3535,-.4348,.7765;-3.7805,.764,-.5554;-3.2974,.3025,-1.286;-4.706,.8008,-.8275;.7614,-2.1992,-.4156;.9496,-2.0317,.5371;-.1679,-2.5101,-.4533;3.4415,-1.3085,-1.0637;2.5593,-1.7153,-1.0138;3.5705,-.9155,-.1752;-2.5706,3.1314,.1805;-3.0602,2.3218,-.0881;-2.9638,3.3942,1.0219;-1.9599,-2.7465,-.5467;-2.3571,-3.6253,-.5183;-2.3551,-2.2388,.2054;2.5807,2.3531,.3012;1.6171,2.31,.4663;2.6819,2.0557,-.6244;-.787,.0527,2.5672;-.9076,.5081,3.4097;-.563,.7561,1.9059;.2018,.25,-1.563;1.0227,.6089,-1.9549;3.2274,.917,1.0766;.4639,-.6109,-1.1609;4.3283,.1923,1.9192; 0.4021882 0.2488072 0.2326698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.84D-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= 869 868 868 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75792609872 -1070.78405618973 -0.026130091005 -1070.78416124470 -0.000105054971 -1070.78417970354 -0.000018458845 -1070.78418939249 -0.000009688953 -1070.78418947286 -0.000000080363 -1070.78418949255 -0.000000019691 -1070.78418949295 -0.000000000404 -1070.78418949 8 1.066997626811e+03 -5.117869116484e+03 1.686867556236e+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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1.93876 1.94549 1.96601 1.99184 2.01942 2.04012 2.06447 2.08968 2.09462 2.11051 2.13583 2.14455 2.16623 2.18112 2.19078 2.19990 2.22017 2.22593 2.23974 2.25296 2.26222 2.27477 2.28524 2.30861 2.31297 2.32119 2.32666 2.34033 2.35413 2.35942 2.38641 2.41228 2.69478 2.72455 2.73334 2.74031 2.74483 2.75360 2.75708 2.76976 2.77248 2.78809 2.79596 2.80692 2.81555 2.83695 2.85823 2.87109 2.87549 2.88161 2.90670 2.92651 2.94468 2.96870 2.97241 2.97981 2.99579 3.04918 3.07578 3.08698 3.11442 3.12220 3.15259 3.15750 3.16671 3.17836 3.18398 3.19858 3.20636 3.21457 3.21972 3.24318 3.24667 3.25131 3.26348 3.27619 3.28107 3.28761 3.29952 3.30948 3.31692 3.32667 3.33372 3.34209 3.34571 3.36365 3.36493 3.37683 3.38574 3.38929 3.40004 3.40319 3.40439 3.41224 3.42251 3.42760 3.43927 3.44116 3.44980 3.45097 3.46475 3.46968 3.47403 3.48382 3.48543 3.49971 3.50232 3.50936 3.51412 3.51872 3.52131 3.52454 3.52860 3.53531 3.54589 3.55911 3.56980 3.57049 3.57805 3.59268 3.60051 3.60388 3.61083 3.61855 3.62395 3.63568 3.64668 3.65751 3.67228 3.69597 3.79001 3.82071 3.82650 3.83179 3.85570 3.88045 3.90373 3.93714 3.95741 3.96137 3.98202 3.98498 3.99230 4.02898 4.03133 4.04285 4.04654 4.05916 4.06564 4.06816 4.10553 4.12348 4.13497 4.15094 4.15280 4.17324 4.17847 4.18714 4.19062 4.20289 4.20827 4.21711 4.22251 4.22782 4.23282 4.24273 4.25024 4.26697 4.28057 4.29202 4.30426 4.31035 4.33473 4.34093 4.35169 4.35664 4.36250 4.37079 4.37958 4.39333 4.40108 4.41719 4.42659 4.44088 4.45690 4.46492 4.63495 4.64249 4.64707 4.65321 4.65936 4.66530 4.72456 4.74208 4.75628 4.76428 4.77426 4.78173 4.79744 4.81410 4.84670 4.86414 4.87077 4.87328 4.88135 4.88480 4.88951 4.90589 4.91764 4.92147 4.92653 4.94945 4.95481 4.97081 5.03352 5.03735 5.03869 5.04050 5.04747 5.05634 5.05907 5.12493 5.14119 5.16122 5.16882 5.17316 5.18206 5.19689 5.20326 5.20437 5.22022 5.22475 5.23952 5.24792 5.25223 5.25843 5.26427 5.27091 5.27596 5.28139 5.29015 5.29368 5.30527 5.30820 5.31115 5.31579 5.32089 5.33471 5.34236 5.34594 5.35213 5.36215 5.36663 5.36890 5.37027 5.37480 5.38065 5.38600 5.39246 5.39389 5.40304 5.40947 5.41395 5.42084 5.42629 5.42766 5.43336 5.44213 5.46124 5.46328 5.47202 5.47565 5.48035 5.48156 5.49545 5.50225 5.51672 5.51883 5.53742 5.54576 5.55386 5.56602 5.57294 5.57724 5.58304 5.58691 5.58925 5.59376 5.59806 5.60064 5.60537 5.61057 5.61323 5.62043 5.62639 5.62994 5.64118 5.65627 5.66619 5.67985 5.68752 5.69516 5.69912 5.71643 5.72622 5.73295 5.74087 5.75057 5.76124 5.77611 5.78543 5.79171 5.80592 5.83878 5.85909 5.87474 5.88632 5.90345 5.91618 5.93830 5.94080 5.95729 5.97123 5.97409 6.00641 6.02623 6.93787 6.94937 6.95902 6.96205 6.96510 6.96673 6.98444 6.99174 6.99901 7.00328 7.00613 7.01509 7.02170 7.02235 7.03436 7.04011 7.04668 7.06264 7.07503 7.08508 7.08644 7.10059 7.11545 7.13124 7.14370 7.15100 7.16949 7.20956 14.36148 14.36900 14.37313 14.37804 14.38131 14.38541 14.38661 14.39098 14.39230 14.39530 14.39676 14.40091 14.40266 14.40708 14.40789 14.41207 14.41526 14.41858 14.42324 14.42654 14.43029 14.43843 14.44729 14.45065 14.45466 14.45964 14.46350 14.46716 14.47039 14.47636 14.48134 14.48871 14.49872 14.50254 14.50625 14.50894 14.51433 14.51545 14.52218 14.54059 14.54976 14.57846 14.66752 14.67032 14.67437 14.68074 14.68331 14.68845 14.69114 14.69281 14.70253 14.70618 14.71326 14.71711 14.72209 14.73657 15.05067 15.05253 15.05973 15.06074 15.06793 15.07098 15.07129 15.07681 15.08159 15.08202 15.08719 15.09063 15.09877 15.13264 50.00976 50.02876 50.03246 50.03564 50.04521 50.04849 50.05879 50.06061 50.07284 50.08555 50.09485 50.10807 50.11121 50.15170 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 -0.767972 0.430471 0.426269 -0.813651 0.408976 -0.975547 0.524928 0.382280 0.471358 -0.738611 0.324033 -0.877306 0.439449 -0.870017 0.444529 0.423511 -0.781088 0.484793 0.299222 -0.925719 0.451717 0.453686 -0.758408 0.343189 0.414708 -0.801139 0.494435 0.290338 -0.763890 0.310876 0.474777 -0.795352 0.403261 0.378196 -0.817928 0.300020 0.522955 -0.900318 0.405768 0.462720 0.507993 0.312486 -0.00000 -3.1785 2.5552 1.6531 4.4006 -77.3208 -107.7132 -91.1102 4.9474 -5.8249 8.7086 14.7273 -15.6651 0.9379 4.9474 -5.8249 8.7086 -53.8489 -59.5431 27.1287 -74.8698 49.1912 3.9617 45.9581 61.5384 -1.3802 -39.1258 -2734.2840 -1697.1090 -1219.3517 -23.3237 241.0280 124.0831 104.0783 -210.5452 34.2642 -891.8090 -702.4984 -512.5371 10.2559 -70.1033 20.2249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7841895 RMSD=6.663e-09 Dipole=-0.1989641,1.0565421,-1.3570453 Quadrupole=-9.4657683,11.8834793,-2.417711,0.0926594,-8.6994641,-2.8623748 PG=C01 [X(H28O14)] 0 1.8898845672 -3.2899453227 -0.2674203994 0 -1.0924311802 -3.2884295068 1.2477179628 0 2.6337260482 -1.6683514291 0.1000266312 0 -2.1735064847 2.1194783608 1.4548571544 0 -2.0742618562 1.1860392557 1.1751756429 0 -0.398818933 -0.1884013187 -1.8977204676 0 -0.7778614234 -0.2129452129 -0.9865190275 0 -1.3227374969 2.3110358475 1.8983326929 0 -0.9532111076 0.4580786776 -2.3889591831 0 -1.8399342562 -3.1789111859 0.613590247 0 -2.5647505705 -3.7248121591 0.9412453933 0 2.9377774702 -0.786839022 0.3978941349 0 2.6841933752 -0.1717266062 -0.3216033983 0 1.1026722012 3.3181992267 -0.1766837179 0 1.4491943184 2.5407769912 -0.6633070439 0 0.1837192269 3.4259129378 -0.4966034355 0 -1.6199859535 3.4315784954 -0.8710599363 0 -1.9131976928 2.9890062456 -0.0354346493 0 -2.0583995044 4.2914109551 -0.8869954268 0 0.8841972684 -0.2945064164 2.174379789 0 1.6475080474 -0.4134431104 1.5626099798 0 0.8140534456 0.6713445744 2.3287355308 0 0.4486832365 -3.1588359455 2.1286908224 0 0.5092934484 -2.2079879482 2.3246608955 0 1.034827968 -3.2774981383 1.3522624865 0 -1.9094988857 1.8091479381 -3.0832842228 0 -1.8403178986 2.4356476789 -2.3282705356 0 -1.4064106198 2.2205899926 -3.7968976866 0 0.4829654427 2.4507326635 2.3312056542 0 0.8565072226 3.0346237377 3.0023888899 0 0.7897950823 2.8001280091 1.4574583446 0 -0.3679894955 -2.9965717703 -1.7851130755 0 -0.4049000211 -2.0356870977 -1.9668108236 0 -0.9853180958 -3.1262351247 -1.0384215948 0 1.9880664727 1.0195630741 -1.4889917706 0 2.453521253 1.124019024 -2.3281614197 0 1.1289592528 0.5756885571 -1.706301002 0 -1.4036755735 -0.4196207591 0.6322340228 0 -1.7431539517 -1.3366216616 0.6465459356 0 1.1258438256 -3.2211110793 -0.8907560184 0 -0.5870543656 -0.4391846218 1.1839435006 0 2.4209011802 -4.0372278165 -0.5685390565