ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 22:37:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.00 0.38 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Feb29-2024 22:37:39 Nodes: 1 Procs: 1 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 22:37:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Feb29-2024 22:37:39 Nodes: 1 Procs: 1 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 0 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 Feb29-2024 22:37:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 22:37:42 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Feb29-2024 22:37:39 Nodes: 1 Procs: 1 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 0 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 Feb29-2024 22:37:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb29-2024 22:37:42 Nodes: 1 Procs: 1 Feb29-2024 22:37:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 22:37:43 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 695.5146000000002 AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4651,-.7157,-1.0557;-.9045,1.8257,-.238;-2.6733,1.152,-.4708;-1.0174,-1.8269,-1.3431;.493,-.7983,-1.0738;.8193,1.0569,-.5026;-1.0629,-3.3544,-.2934;1.7034,1.9381,-1.6705;1.7383,1.1204,.9372;-3.526,2.0913,-1.6159;-3.5507,1.2672,.9909;-1.0435,-2.4112,-2.9316;-1.037,-3.2204,.6857;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Feb29-2024 22:37:42 1 1 Oxygen TZP 1s t21.W ADF 2019 Feb29-2024 22:37:41 1 1 Tungsten TZP 4d t21.H ADF 2019 Feb29-2024 22:37:40 1 1 Hydrogen TZP 1 1 -3.65118213 0.02401082 0.00100000 F 0.01006456 0.00066667 F 0.02401082 0.01006456 0.01583261 0.01000000 F 0.00456171 0.00666667 T Cartesian 695.5146000000002 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AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4584,-.7054,-1.0491;-.9041,1.8219,-.2429;-2.6697,1.1511,-.4702;-1.0161,-1.8265,-1.3332;.4904,-.7887,-1.0669;.8177,1.0561,-.5035;-1.063,-3.354,-.298;1.6992,1.9397,-1.6859;1.7402,1.1267,.945;-3.524,2.0922,-1.628;-3.5531,1.2702,.9995;-1.0417,-2.4066,-2.9321;-1.0438,-3.2521,.6838;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 3 3 -3.65215250 0.00436855 0.00100000 F 0.00160680 0.00066667 F 0.00436855 0.00160680 0.03112080 0.01000000 F 0.00662048 0.00666667 T Cartesian 695.5146000000002 AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4534,-.6967,-1.0458;-.9037,1.8225,-.2459;-2.6671,1.152,-.4697;-1.0149,-1.8247,-1.3257;.4888,-.7811,-1.0613;.8162,1.0572,-.5043;-1.0635,-3.3553,-.3017;1.6923,1.9362,-1.6933;1.74,1.1338,.9426;-3.5192,2.0883,-1.632;-3.5514,1.2719,.9988;-1.0388,-2.3965,-2.926;-1.0514,-3.2832,.6828;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 4 4 -3.65246189 0.00127786 0.00100000 F 0.00042494 0.00066667 T 0.00127786 0.00042494 0.00770814 0.01000000 T 0.00170291 0.00666667 T Cartesian 695.5146000000002 AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4531,-.6961,-1.0456;-.9036,1.825,-.2451;-2.6668,1.1528,-.4696;-1.0148,-1.8243,-1.3237;.489,-.781,-1.0598;.8159,1.0579,-.5042;-1.0638,-3.357,-.3024;1.6916,1.9348,-1.6949;1.7418,1.1363,.9412;-3.5193,2.0874,-1.6328;-3.5524,1.2729,.998;-1.038,-2.3932,-2.925;-1.053,-3.291,.6824;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 5 5 -3.65253122 0.00090446 0.00100000 T 0.00032040 0.00066667 T 0.00090446 0.00032040 0.01289437 0.01000000 F 0.00298814 0.00666667 T Cartesian 695.5146000000002 AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4529,-.6951,-1.0457;-.9034,1.8304,-.2441;-2.6662,1.1545,-.4697;-1.0146,-1.8237,-1.32;.4897,-.7813,-1.0566;.8152,1.0594,-.5038;-1.064,-3.3603,-.3042;1.6905,1.9316,-1.698;1.7447,1.1411,.939;-3.5203,2.0863,-1.6339;-3.5531,1.274,.9973;-1.0358,-2.3884,-2.9228;-1.056,-3.3038,.681;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 6 6 CONVERGED -3.65263346 0.00073713 0.00100000 T 0.00027444 0.00066667 T 0.00073713 0.00027444 0.00212352 0.01000000 T 0.00061755 0.00666667 T NOSYM 1 O O W W O W O O O O O O H 15.99491400 15.99491400 183.95093200 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 6483.8466 6704.4975 11840.9312 1 NOSYM 298.15 45.505 34.597 40.880 120.982 0.889 0.889 29.806 31.583 2.981 2.981 37.514 43.475 722.07 171.48 941.88 1.010096 -109.386 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11840.9312 1 NOSYM 298.15 45.505 34.597 50.736 130.838 0.889 0.889 32.332 34.109 2.981 2.981 44.957 50.919 695.5146000000002 AuxInfo=1/1/N:7;1;2;5;8;9;10;11;12;3;6;4/rA:13nOOWWOWOO1O1O1O1O1H/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s7;/rC:-2.4529,-.6951,-1.0457;-.9034,1.8304,-.2441;-2.6662,1.1545,-.4697;-1.0146,-1.8237,-1.32;.4897,-.7813,-1.0566;.8152,1.0594,-.5038;-1.064,-3.3603,-.3042;1.6905,1.9316,-1.698;1.7447,1.1411,.939;-3.5203,2.0863,-1.6339;-3.5531,1.274,.9973;-1.0358,-2.3884,-2.9228;-1.056,-3.3038,.681;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(3,4,5,6)(7,8)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -9.767 -9.748 -9.599 -9.353 -9.303 -9.132 -8.955 -8.917 -8.160 -8.136 -4.939 -4.616 -4.458 -4.296 -3.414 -3.174 -2.879 -2.233 -2.095 -2.000 A A A A A A A A A A A A A A A A A A A A 0.00000000015271 0.00013540357093 0.00013461826764 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 8 8 8 8 8 74 74 74 1 -2.452924 -0.695126 -1.045730 -0.903388 1.830369 -0.244057 0.489685 -0.781347 -1.056635 -1.064038 -3.360349 -0.304197 1.690520 1.931628 -1.698027 1.744653 1.141095 0.939029 -3.520267 2.086284 -1.633917 -3.553087 1.274042 0.997286 -1.035836 -2.388375 -2.922806 -2.666214 1.154520 -0.469676 -1.014584 -1.823669 -1.320017 0.815195 1.059350 -0.503838 -1.056028 -3.303846 0.681018 1 3 -3 -2.452924 -0.695126 -1.045730 Rho 0.3188783E+03 3,-3 2 3 -3 -0.903388 1.830369 -0.244057 Rho 0.3188461E+03 3,-3 3 3 -3 0.489685 -0.781347 -1.056635 Rho 0.3188778E+03 3,-3 4 3 -3 -1.064038 -3.360349 -0.304197 Rho 0.3187839E+03 3,-3 5 3 -3 1.690520 1.931628 -1.698027 Rho 0.3194581E+03 3,-3 6 3 -3 1.744653 1.141095 0.939029 Rho 0.3194609E+03 3,-3 7 3 -3 -3.520267 2.086284 -1.633917 Rho 0.3194580E+03 3,-3 8 3 -3 -3.553087 1.274042 0.997286 Rho 0.3194608E+03 3,-3 9 3 -3 -1.035836 -2.388375 -2.922806 Rho 0.3195674E+03 3,-3 10 3 -3 -2.666214 1.154520 -0.469676 Rho 0.4361413E+07 3,-3 11 3 -3 -1.014584 -1.823669 -1.320017 Rho 0.4361415E+07 3,-3 12 3 -3 0.815195 1.059350 -0.503838 Rho 0.4361413E+07 3,-3 13 3 -3 -1.056028 -3.303846 0.681018 Rho 0.4353530E+00 3,-3 14 3 -1 0.629425 0.083569 -0.794505 Rho 0.1331825E+00 |GRAD(Rho)| 0.1636125E-15 GRAD(Rho)x -0.1539906E-16 GRAD(Rho)y -0.1624135E-15 GRAD(Rho)z 0.1240056E-16 Laplacian 0.5763333E+00 (-1/4)Del**2(Rho)) -0.1440833E+00 Diamond 0.1019986E+01 Metallicity 0.4152899E+01 Ellipticity 0.2485354E-01 Gb(Abramov) 0.1957828E+00 Vb(Abramov) -0.2474823E+00 Hb(Abramov) -0.5169948E-01 Ex_ueg -0.5023209E-01 Ec_ueg -0.7375807E-02 Delta_ex -0.6021146E-01 Delta_ec 0.1521056E-01 Delta_et -0.1992291E+00 Pxc 0.6810385E+01 Qxc -0.3958529E+01 3,-1 15 3 +1 -0.954292 0.154416 -0.765189 Rho 0.9163836E-02 |GRAD(Rho)| 0.1853375E-14 GRAD(Rho)x -0.8686285E-15 GRAD(Rho)y -0.1556868E-14 GRAD(Rho)z -0.5066011E-15 Laplacian 0.3086936E-01 (-1/4)Del**2(Rho)) -0.7717341E-02 Diamond 0.7239470E-03 Metallicity 0.8958067E+00 Ellipticity -0.1348106E+01 Gb(Abramov) 0.6297102E-02 Vb(Abramov) -0.4876862E-02 Hb(Abramov) 0.1420239E-02 Ex_ueg -0.1416298E-02 Ec_ueg -0.3302777E-03 Delta_ex -0.1359927E-02 Delta_ec 0.3036440E-03 Delta_et -0.2213536E-02 Pxc 0.4288205E+01 Qxc -0.4478688E+01 3,+1 16 3 -1 -0.106673 1.459542 -0.369174 Rho 0.1516816E+00 |GRAD(Rho)| 0.2478542E-12 GRAD(Rho)x 0.2279671E-12 GRAD(Rho)y -0.9223419E-13 GRAD(Rho)z -0.3091258E-13 Laplacian 0.6437447E+00 (-1/4)Del**2(Rho)) -0.1609362E+00 Diamond 0.1316403E+01 Metallicity 0.4618004E+01 Ellipticity 0.1853475E-01 Gb(Abramov) 0.2311581E+00 Vb(Abramov) -0.3013801E+00 Hb(Abramov) -0.7022194E-01 Ex_ueg -0.5974418E-01 Ec_ueg -0.8551248E-02 Delta_ex -0.6926572E-01 Delta_ec 0.1618761E-01 Delta_et -0.2155858E+00 Pxc 0.6986604E+01 Qxc -0.4278933E+01 3,-1 17 3 -1 1.322462 1.105630 0.279238 Rho 0.2573911E+00 |GRAD(Rho)| 0.3023049E-12 GRAD(Rho)x -0.1691731E-12 GRAD(Rho)y -0.2014414E-13 GRAD(Rho)z -0.2497257E-12 Laplacian 0.9005570E+00 (-1/4)Del**2(Rho)) -0.2251392E+00 Diamond 0.3491851E+01 Metallicity 0.7969379E+01 Ellipticity 0.1350357E-01 Gb(Abramov) 0.4491295E+00 Vb(Abramov) -0.6731197E+00 Hb(Abramov) -0.2239902E+00 Ex_ueg -0.1209232E+00 Ec_ueg -0.1564959E-01 Delta_ex -0.1109506E+00 Delta_ec 0.1971185E-01 Delta_et -0.2746341E+00 Pxc 0.7726928E+01 Qxc -0.5628626E+01 3,-1 18 3 -1 -1.721444 1.503706 -0.353401 Rho 0.1517110E+00 |GRAD(Rho)| 0.1134545E-15 GRAD(Rho)x 0.7665309E-16 GRAD(Rho)y -0.7241115E-16 GRAD(Rho)z -0.4186714E-16 Laplacian 0.6436347E+00 (-1/4)Del**2(Rho)) -0.1609087E+00 Diamond 0.1316581E+01 Metallicity 0.4620287E+01 Ellipticity 0.1839053E-01 Gb(Abramov) 0.2311798E+00 Vb(Abramov) -0.3014510E+00 Hb(Abramov) -0.7027116E-01 Ex_ueg -0.5975963E-01 Ec_ueg -0.8553134E-02 Delta_ex -0.6925814E-01 Delta_ec 0.1618575E-01 Delta_et -0.2155707E+00 Pxc 0.6986869E+01 Qxc -0.4278957E+01 3,-1 19 3 -1 -2.539882 0.173127 -0.772650 Rho 0.1332786E+00 |GRAD(Rho)| 0.1442144E-14 GRAD(Rho)x 0.6104262E-15 GRAD(Rho)y 0.1257837E-14 GRAD(Rho)z 0.3535583E-15 Laplacian 0.5769454E+00 (-1/4)Del**2(Rho)) -0.1442363E+00 Diamond 0.1022017E+01 Metallicity 0.4153482E+01 Ellipticity 0.2507139E-01 Gb(Abramov) 0.1960047E+00 Vb(Abramov) -0.2477731E+00 Hb(Abramov) -0.5176839E-01 Ex_ueg -0.5028041E-01 Ec_ueg -0.7381855E-02 Delta_ex -0.6028663E-01 Delta_ec 0.1522540E-01 Delta_et -0.1994491E+00 Pxc 0.6811351E+01 Qxc -0.3959608E+01 3,-1 20 3 -1 -1.776836 -1.209357 -1.169957 Rho 0.1751069E+00 |GRAD(Rho)| 0.5468353E-11 GRAD(Rho)x -0.4205075E-11 GRAD(Rho)y 0.3392427E-11 GRAD(Rho)z 0.8435995E-12 Laplacian 0.7245635E+00 (-1/4)Del**2(Rho)) -0.1811409E+00 Diamond 0.1769103E+01 Metallicity 0.5212451E+01 Ellipticity 0.2606640E-01 Gb(Abramov) 0.2781252E+00 Vb(Abramov) -0.3751096E+00 Hb(Abramov) -0.9698436E-01 Ex_ueg -0.7235290E-01 Ec_ueg -0.1006965E-01 Delta_ex -0.8086673E-01 Delta_ec 0.1768647E-01 Delta_et -0.2400832E+00 Pxc 0.7185248E+01 Qxc -0.4572238E+01 3,-1 21 3 -1 -1.040136 -2.627149 -0.750643 Rho 0.1838136E+00 |GRAD(Rho)| 0.5921896E-16 GRAD(Rho)x -0.3731350E-16 GRAD(Rho)y -0.1729302E-16 GRAD(Rho)z 0.4260915E-16 Laplacian 0.6968464E+00 (-1/4)Del**2(Rho)) -0.1742116E+00 Diamond 0.1830987E+01 Metallicity 0.5876323E+01 Ellipticity 0.1270753E+00 Gb(Abramov) 0.2867617E+00 Vb(Abramov) -0.3993117E+00 Hb(Abramov) -0.1125501E+00 Ex_ueg -0.7718899E-01 Ec_ueg -0.1064219E-01 Delta_ex -0.7893696E-01 Delta_ec 0.1716661E-01 Delta_et -0.2353709E+00 Pxc 0.7253115E+01 Qxc -0.4598286E+01 3,-1 22 3 -1 -0.216440 -1.254981 -1.176043 Rho 0.1749928E+00 |GRAD(Rho)| 0.5693271E-15 GRAD(Rho)x -0.4400235E-15 GRAD(Rho)y -0.3537752E-15 GRAD(Rho)z -0.7318365E-16 Laplacian 0.7241915E+00 (-1/4)Del**2(Rho)) -0.1810479E+00 Diamond 0.1766745E+01 Metallicity 0.5209469E+01 Ellipticity 0.2599215E-01 Gb(Abramov) 0.2778925E+00 Vb(Abramov) -0.3747371E+00 Hb(Abramov) -0.9684459E-01 Ex_ueg -0.7229008E-01 Ec_ueg -0.1006218E-01 Delta_ex -0.8081146E-01 Delta_ec 0.1767942E-01 Delta_et -0.2399674E+00 Pxc 0.7184339E+01 Qxc -0.4570935E+01 3,-1 23 3 -1 -1.026151 -2.130746 -2.192744 Rho 0.2704609E+00 |GRAD(Rho)| 0.2034452E-13 GRAD(Rho)x 0.3118572E-15 GRAD(Rho)y 0.6676680E-14 GRAD(Rho)z 0.1921521E-13 Laplacian 0.9351709E+00 (-1/4)Del**2(Rho)) -0.2337927E+00 Diamond 0.3840347E+01 Metallicity 0.8334821E+01 Ellipticity 0.5303461E-02 Gb(Abramov) 0.4806319E+00 Vb(Abramov) -0.7274711E+00 Hb(Abramov) -0.2468392E+00 Ex_ueg -0.1291787E+00 Ec_ueg -0.1657018E-01 Delta_ex -0.1166894E+00 Delta_ec 0.2008826E-01 Delta_et -0.2797041E+00 Pxc 0.7795855E+01 Qxc -0.5808838E+01 3,-1 24 3 -1 -3.150264 1.221439 0.326541 Rho 0.2573232E+00 |GRAD(Rho)| 0.8483489E-08 GRAD(Rho)x -0.4395477E-08 GRAD(Rho)y 0.6070183E-09 GRAD(Rho)z 0.7230553E-08 Laplacian 0.9004331E+00 (-1/4)Del**2(Rho)) -0.2251083E+00 Diamond 0.3490125E+01 Metallicity 0.7966973E+01 Ellipticity 0.1348175E-01 Gb(Abramov) 0.4489774E+00 Vb(Abramov) -0.6728466E+00 Hb(Abramov) -0.2238692E+00 Ex_ueg -0.1208807E+00 Ec_ueg -0.1564483E-01 Delta_ex -0.1109270E+00 Delta_ec 0.1970953E-01 Delta_et -0.2745947E+00 Pxc 0.7726560E+01 Qxc -0.5628090E+01 3,-1 25 3 -1 -3.132471 1.661910 -1.100536 Rho 0.2572972E+00 |GRAD(Rho)| 0.4732252E-10 GRAD(Rho)x -0.2353952E-10 GRAD(Rho)y 0.2564930E-10 GRAD(Rho)z -0.3205347E-10 Laplacian 0.9008315E+00 (-1/4)Del**2(Rho)) -0.2252079E+00 Diamond 0.3488945E+01 Metallicity 0.7962110E+01 Ellipticity 0.1394784E-01 Gb(Abramov) 0.4489936E+00 Vb(Abramov) -0.6727792E+00 Hb(Abramov) -0.2237857E+00 Ex_ueg -0.1208644E+00 Ec_ueg -0.1564301E-01 Delta_ex -0.1109620E+00 Delta_ec 0.1969894E-01 Delta_et -0.2743517E+00 Pxc 0.7726419E+01 Qxc -0.5632891E+01 3,-1 26 3 -1 -1.057606 -3.311448 0.466785 Rho 0.3208915E+00 |GRAD(Rho)| 0.9445207E-14 GRAD(Rho)x -0.1523008E-14 GRAD(Rho)y 0.9233311E-14 GRAD(Rho)z -0.1279980E-14 Laplacian -0.1786708E+01 (-1/4)Del**2(Rho)) 0.4466770E+00 Diamond 0.6214750E+01 Metallicity -0.5800826E+01 Ellipticity 0.4820246E-02 Gb(Abramov) 0.1340646E+00 Vb(Abramov) -0.7148062E+00 Hb(Abramov) -0.5807416E+00 Ex_ueg -0.1622542E+00 Ec_ueg -0.2021058E-01 Delta_ex 0.1783021E+00 Delta_ec 0.6201138E-01 Delta_et -0.1474885E+01 Pxc 0.8028183E+01 Qxc 0.2875312E+01 3,-1 27 3 -1 1.293096 1.534319 -1.151022 Rho 0.2572822E+00 |GRAD(Rho)| 0.3182321E-13 GRAD(Rho)x -0.1674333E-13 GRAD(Rho)y -0.1650757E-13 GRAD(Rho)z 0.2144476E-13 Laplacian 0.9008672E+00 (-1/4)Del**2(Rho)) -0.2252168E+00 Diamond 0.3488813E+01 Metallicity 0.7961018E+01 Ellipticity 0.1399950E-01 Gb(Abramov) 0.4489704E+00 Vb(Abramov) -0.6727240E+00 Hb(Abramov) -0.2237536E+00 Ex_ueg -0.1208550E+00 Ec_ueg -0.1564196E-01 Delta_ex -0.1109646E+00 Delta_ec 0.1969986E-01 Delta_et -0.2743632E+00 Pxc 0.7726337E+01 Qxc -0.5632758E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 19 20 18 16 25 24 22 21 23 14 27 17 26 1 1 2 2 3 3 4 4 4 5 6 6 7 3 4 3 6 10 11 5 7 12 6 8 9 13 1.948980 1.848692 1.901376 1.901443 1.718442 1.718373 1.848954 1.842749 1.699493 1.949283 1.718473 1.718266 0.986866 1.949253 1.848934 1.901599 1.901665 1.718531 1.718473 1.849196 1.844213 1.699507 1.949553 1.718560 1.718366 0.987227 23 22 23 23 21 21 22 22 21 23 21 21 16 1 2 3 4 5 6 7 8 9 10 11 12 13 O O W W O W O O O O O O H -0.9680 -0.9851 2.4920 2.6506 -0.9681 2.4920 -0.6689 -0.6958 -0.6945 -0.6959 -0.6946 -0.6264 0.3627 1.9462 1.9423 2.0614 2.0556 1.9462 2.0614 1.8939 1.9806 1.9809 1.9806 1.9808 1.9925 0.5511 4.9859 5.0068 6.0943 6.0644 4.9860 6.0943 4.7393 4.6750 4.6733 4.6750 4.6735 4.5900 0.0862 0.0359 0.0360 3.3266 3.2032 0.0359 3.3266 0.0358 0.0403 0.0403 0.0403 0.0403 0.0439 0.0000 0.0000 0.0000 14.0256 14.0262 0.0000 14.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 O O W W O W O O O O O O H -0.879263 -0.904663 2.466405 2.538874 -0.879374 2.466371 -0.460016 -0.723472 -0.721218 -0.723342 -0.721538 -0.643066 0.184302 -0.666573 -0.702450 1.976887 1.998759 -0.666662 1.976907 -0.578458 -0.579928 -0.576603 -0.579314 -0.577422 -0.474746 0.449604 -0.667377 -0.852883 2.096959 1.553741 -0.666717 2.101471 -0.407296 -0.571895 -0.562711 -0.569118 -0.562649 -0.324269 0.432744 -4.83603385 -8.16641125 -1.47063159 9.60417896 -6.59891077 9.39710212 1.63658658 12.41840464 -1.60937979 -5.81949387 -91.8677 83.9248 -12.2419 -74.6588 -4.5497 -99.3932 Feb29-2024 22:37:39 Nodes: 1 Procs: 1 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 0 Feb29-2024 22:37:40 Nodes: 1 Procs: 1 Feb29-2024 22:37:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb29-2024 22:37:42 Nodes: 1 Procs: 1 Feb29-2024 22:37:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb29-2024 22:37:43 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1 -3.65118213 -3.65189505 -3.65215250 -3.65246189 -3.65253122 -3.65263346 GEOMETRY CONVERGED