ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 11:46:41 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 11:46:42 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 0 Mar04-2024 11:46:42 Nodes: 1 Procs: 1 Mar04-2024 11:46:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 11:46:43 Silicon (TZP, 1s frozen) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 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 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 0 Mar04-2024 11:46:42 Nodes: 1 Procs: 1 Mar04-2024 11:46:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 11:46:43 Nodes: 1 Procs: 1 Mar04-2024 11:46:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 11:46:45 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 955.7123000000006 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2463.865684 2097.954499 954.271717 3815.365636 1312.098347 1182.406787 885.874202 1931.999758 1219.914982 448.648604 91.464958 76.035688 1588.044508 0.000000 0.000000 2.354634 0.896241 2.032934 2.699435 3.122772 3.116490 2.206713 5.286960 5.146217 1.900210 13.698542 14.090697 1.504630 1.918739 26.018399 22.152265 12.110022 14.007409 0.676436 0.884543 0.891452 3.537500 23.644773 23.837804 12.861181 22.908458 152.026310 156.747544 21.201974 21.394808 8.018308 276.314444 286.438986 80.145637 96.505201 18.896608 0.373509 9.473453 6.794187 15.660595 20.121337 24.322239 42.825798 66.581478 8.873172 7.263377 182.413240 173.508638 44.060308 66.357952 78.518520 9.795533 170.977805 225.159031 122.002459 458.012832 372.652443 38.835104 3670.965885 3506.387067 31.118045 35.432147 440.712267 1900.122894 1944.327081 30.482789 536.507828 456.945164 208.130386 836.687458 287.775647 259.677398 201.841228 440.296694 278.074983 103.884597 21.216872 17.652143 423.398638 -8.041 20.213 -0.015 0.001 -0.001 0.223 0.00074199 47.989616 1.000000 298.150000 22397.4025 22988.6247 40606.8603 1 NOSYM 298.15 46.483 38.278 139.609 224.370 0.889 0.889 66.538 68.315 2.981 2.981 113.658 119.620 955.7123000000006 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -6.812 -6.793 -6.692 -6.677 -6.674 -6.603 -6.416 -6.415 -5.308 -5.285 -3.324 -3.216 -3.189 -2.935 -2.909 -2.793 -2.469 -2.442 -2.347 -2.322 A A A A A A A A A A A A A A A A A A A A 0.00000000057074 0.00029190613164 0.00011448142103 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 42 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 -0.176757 -2.108720 2.602152 0.385613 2.157571 -2.590968 2.342963 2.547699 0.067391 -2.053409 -2.481439 -0.452421 -2.608355 0.331536 -2.126996 2.631274 -0.382278 2.152603 1.660449 -1.655740 3.207826 0.948289 0.767609 -3.471231 -2.597133 0.171266 -3.866254 4.045764 2.335460 -0.252013 -3.069930 -1.566789 -1.811750 -0.681870 -3.281214 -1.161612 0.551547 -0.675907 1.255110 -1.269701 -0.387367 -0.680143 0.762773 1.309071 -0.526551 -1.228655 1.438393 1.411222 -3.237777 -3.742878 -0.179435 -4.097906 1.088135 -1.637537 2.227414 1.423369 1.665328 1.879611 3.069606 -1.783977 0.073003 3.382726 -3.802338 -1.420715 1.883000 -2.013228 -1.016266 -1.723516 4.079167 3.861549 -0.043562 3.351927 -1.703501 -2.056550 1.384782 2.094982 4.090904 0.837710 0.116863 -3.828312 2.541682 3.464400 -1.190561 0.856470 -0.379120 0.515101 0.463506 1 3 -3 -0.176757 -2.108720 2.602152 Rho 0.1240649E+06 3,-3 2 3 -3 0.385613 2.157571 -2.590968 Rho 0.1240651E+06 3,-3 3 3 -3 2.342963 2.547699 0.067391 Rho 0.1240649E+06 3,-3 4 3 -3 -2.053409 -2.481439 -0.452421 Rho 0.1240651E+06 3,-3 5 3 -3 -2.608355 0.331536 -2.126996 Rho 0.1240649E+06 3,-3 6 3 -3 2.631274 -0.382278 2.152603 Rho 0.1240651E+06 3,-3 7 3 -3 1.660449 -1.655740 3.207826 Rho 0.3190603E+03 3,-3 8 3 -3 0.948289 0.767609 -3.471231 Rho 0.3194200E+03 3,-3 9 3 -3 -2.597133 0.171266 -3.866254 Rho 0.3194093E+03 3,-3 10 3 -3 4.045764 2.335460 -0.252013 Rho 0.3194105E+03 3,-3 11 3 -3 -3.069930 -1.566789 -1.811750 Rho 0.3190625E+03 3,-3 12 3 -3 -0.681870 -3.281214 -1.161612 Rho 0.3194168E+03 3,-3 13 3 -3 0.551547 -0.675907 1.255110 Rho 0.3187190E+03 3,-3 14 3 -3 -1.269701 -0.387367 -0.680143 Rho 0.3187040E+03 3,-3 15 3 -3 0.762773 1.309071 -0.526551 Rho 0.3187104E+03 3,-3 16 3 -3 -1.228655 1.438393 1.411222 Rho 0.3188284E+03 3,-3 17 3 -3 -3.237777 -3.742878 -0.179435 Rho 0.3193903E+03 3,-3 18 3 -3 -4.097906 1.088135 -1.637537 Rho 0.3194142E+03 3,-3 19 3 -3 2.227414 1.423369 1.665328 Rho 0.3189716E+03 3,-3 20 3 -3 1.879611 3.069606 -1.783977 Rho 0.3190606E+03 3,-3 21 3 -3 0.073003 3.382726 -3.802338 Rho 0.3193917E+03 3,-3 22 3 -3 -1.420715 1.883000 -2.013228 Rho 0.3189951E+03 3,-3 23 3 -3 -1.016266 -1.723516 4.079167 Rho 0.3194133E+03 3,-3 24 3 -3 3.861549 -0.043562 3.351927 Rho 0.3193888E+03 3,-3 25 3 -3 -1.703501 -2.056550 1.384782 Rho 0.3189754E+03 3,-3 26 3 -3 2.094982 4.090904 0.837710 Rho 0.3194113E+03 3,-3 27 3 -3 0.116863 -3.828312 2.541682 Rho 0.3194100E+03 3,-3 28 3 -3 3.464400 -1.190561 0.856470 Rho 0.3194131E+03 3,-3 29 3 -3 -0.379120 0.515101 0.463506 Rho 0.1943446E+04 3,-3 30 3 -1 -2.582544 -1.983434 -1.164314 Rho 0.1419808E+00 |GRAD(Rho)| 0.3187638E-15 GRAD(Rho)x -0.3447763E-16 GRAD(Rho)y -0.2207774E-15 GRAD(Rho)z 0.2273301E-15 Laplacian 0.5153017E+00 (-1/4)Del**2(Rho)) -0.1288254E+00 Diamond 0.9910231E+00 Metallicity 0.5167345E+01 Ellipticity 0.7294304E-01 Gb(Abramov) 0.1968312E+00 Vb(Abramov) -0.2648370E+00 Hb(Abramov) -0.6800577E-01 Ex_ueg -0.5470468E-01 Ec_ueg -0.7932161E-02 Delta_ex -0.5474310E-01 Delta_ec 0.1351014E-01 Delta_et -0.1789796E+00 Pxc 0.6896567E+01 Qxc -0.4051999E+01 3,-1 31 3 -1 -0.968004 -2.078869 1.944211 Rho 0.1276796E+00 |GRAD(Rho)| 0.3917827E-15 GRAD(Rho)x 0.3880224E-15 GRAD(Rho)y 0.1152854E-16 GRAD(Rho)z 0.5290907E-16 Laplacian 0.5228029E+00 (-1/4)Del**2(Rho)) -0.1307007E+00 Diamond 0.8725832E+00 Metallicity 0.4267213E+01 Ellipticity 0.1700459E-01 Gb(Abramov) 0.1800885E+00 Vb(Abramov) -0.2294762E+00 Hb(Abramov) -0.4938773E-01 Ex_ueg -0.4748397E-01 Ec_ueg -0.7030396E-02 Delta_ex -0.5398167E-01 Delta_ec 0.1378439E-01 Delta_et -0.1790300E+00 Pxc 0.6754097E+01 Qxc -0.3916143E+01 3,-1 32 3 -1 -1.319520 -2.910488 -0.832620 Rho 0.2271538E+00 |GRAD(Rho)| 0.7388435E-15 GRAD(Rho)x 0.5784761E-15 GRAD(Rho)y -0.3469989E-15 GRAD(Rho)z -0.3014082E-15 Laplacian 0.7985891E+00 (-1/4)Del**2(Rho)) -0.1996473E+00 Diamond 0.2680880E+01 Metallicity 0.7297205E+01 Ellipticity 0.9690556E-03 Gb(Abramov) 0.3759094E+00 Vb(Abramov) -0.5521715E+00 Hb(Abramov) -0.1762621E+00 Ex_ueg -0.1023635E+00 Ec_ueg -0.1355562E-01 Delta_ex -0.9532800E-01 Delta_ec 0.1831050E-01 Delta_et -0.2546312E+00 Pxc 0.7551372E+01 Qxc -0.5206193E+01 3,-1 33 3 -1 -0.625799 -1.901399 3.392691 Rho 0.2253485E+00 |GRAD(Rho)| 0.1429483E-13 GRAD(Rho)x -0.1411127E-13 GRAD(Rho)y -0.1160625E-14 GRAD(Rho)z 0.1966526E-14 Laplacian 0.8015272E+00 (-1/4)Del**2(Rho)) -0.2003818E+00 Diamond 0.2652795E+01 Metallicity 0.7174407E+01 Ellipticity 0.2844167E-01 Gb(Abramov) 0.3731913E+00 Vb(Abramov) -0.5460008E+00 Hb(Abramov) -0.1728095E+00 Ex_ueg -0.1012802E+00 Ec_ueg -0.1343218E-01 Delta_ex -0.9541068E-01 Delta_ec 0.1829320E-01 Delta_et -0.2537682E+00 Pxc 0.7540118E+01 Qxc -0.5215636E+01 3,-1 34 3 +1 -0.920913 -0.988721 0.728100 Rho 0.1326726E-01 |GRAD(Rho)| 0.1256551E-15 GRAD(Rho)x -0.4719498E-16 GRAD(Rho)y -0.6735606E-17 GRAD(Rho)z 0.1162604E-15 Laplacian 0.5650794E-01 (-1/4)Del**2(Rho)) -0.1412699E-01 Diamond 0.2339006E-02 Metallicity 0.9067179E+00 Ellipticity -0.1348848E+01 Gb(Abramov) 0.1155286E-01 Vb(Abramov) -0.8978725E-02 Hb(Abramov) 0.2574130E-02 Ex_ueg -0.2319672E-02 Ec_ueg -0.5183815E-03 Delta_ex -0.2786782E-02 Delta_ec 0.6162359E-03 Delta_et -0.4820014E-02 Pxc 0.4474835E+01 Qxc -0.4522265E+01 3,+1 35 3 -1 -0.017866 -3.028939 2.568219 Rho 0.2234866E+00 |GRAD(Rho)| 0.3376843E-12 GRAD(Rho)x -0.6138276E-13 GRAD(Rho)y 0.3314190E-12 GRAD(Rho)z 0.2059759E-13 Laplacian 0.8018817E+00 (-1/4)Del**2(Rho)) -0.2004704E+00 Diamond 0.2625085E+01 Metallicity 0.7072757E+01 Ellipticity 0.2976026E-01 Gb(Abramov) 0.3699600E+00 Vb(Abramov) -0.5394497E+00 Hb(Abramov) -0.1694896E+00 Ex_ueg -0.1001660E+00 Ec_ueg -0.1330506E-01 Delta_ex -0.9523353E-01 Delta_ec 0.1831825E-01 Delta_et -0.2538899E+00 Pxc 0.7528413E+01 Qxc -0.5198833E+01 3,-1 36 3 -1 0.791721 -1.856053 2.898867 Rho 0.1223596E+00 |GRAD(Rho)| 0.1483547E-15 GRAD(Rho)x -0.1235584E-15 GRAD(Rho)y -0.8204361E-16 GRAD(Rho)z -0.3361027E-17 Laplacian 0.4589108E+00 (-1/4)Del**2(Rho)) -0.1147277E+00 Diamond 0.7372136E+00 Metallicity 0.4528436E+01 Ellipticity 0.6158795E-01 Gb(Abramov) 0.1630746E+00 Vb(Abramov) -0.2114216E+00 Hb(Abramov) -0.4834694E-01 Ex_ueg -0.4486445E-01 Ec_ueg -0.6698393E-02 Delta_ex -0.4702703E-01 Delta_ec 0.1244299E-01 Delta_et -0.1608310E+00 Pxc 0.6697793E+01 Qxc -0.3779400E+01 3,-1 37 3 +1 1.123854 0.764248 0.942658 Rho 0.1321971E-01 |GRAD(Rho)| 0.9798764E-13 GRAD(Rho)x -0.6477804E-13 GRAD(Rho)y 0.5087727E-13 GRAD(Rho)z -0.5307435E-13 Laplacian 0.5545048E-01 (-1/4)Del**2(Rho)) -0.1386262E-01 Diamond 0.2324737E-02 Metallicity 0.9184969E+00 Ellipticity -0.1377998E+01 Gb(Abramov) 0.1136387E-01 Vb(Abramov) -0.8865131E-02 Hb(Abramov) 0.2498744E-02 Ex_ueg -0.2308594E-02 Ec_ueg -0.5161638E-03 Delta_ex -0.2742331E-02 Delta_ec 0.6232182E-03 Delta_et -0.4854651E-02 Pxc 0.4472600E+01 Qxc -0.4400275E+01 3,+1 38 3 -1 0.687314 1.413837 -3.063155 Rho 0.2271717E+00 |GRAD(Rho)| 0.2362855E-15 GRAD(Rho)x 0.7218076E-16 GRAD(Rho)y 0.4965646E-16 GRAD(Rho)z 0.2194425E-15 Laplacian 0.7992311E+00 (-1/4)Del**2(Rho)) -0.1998078E+00 Diamond 0.2682393E+01 Metallicity 0.7292302E+01 Ellipticity 0.1548525E-02 Gb(Abramov) 0.3760483E+00 Vb(Abramov) -0.5522888E+00 Hb(Abramov) -0.1762405E+00 Ex_ueg -0.1023743E+00 Ec_ueg -0.1355684E-01 Delta_ex -0.9540145E-01 Delta_ec 0.1831563E-01 Delta_et -0.2546667E+00 Pxc 0.7551483E+01 Qxc -0.5208745E+01 3,-1 39 3 +1 1.258371 -1.033058 2.183943 Rho 0.3604257E-01 |GRAD(Rho)| 0.8201943E-11 GRAD(Rho)x -0.4718333E-11 GRAD(Rho)y 0.3750185E-11 GRAD(Rho)z -0.5562851E-11 Laplacian 0.1496102E+00 (-1/4)Del**2(Rho)) -0.3740255E-01 Diamond 0.2891394E-01 Metallicity 0.1811388E+01 Ellipticity -0.3119735E+01 Gb(Abramov) 0.3622679E-01 Vb(Abramov) -0.3505103E-01 Hb(Abramov) 0.1175761E-02 Ex_ueg -0.8793047E-02 Ec_ueg -0.1659299E-02 Delta_ex -0.1003904E-01 Delta_ec 0.2123940E-02 Delta_et -0.2040587E-01 Pxc 0.5299254E+01 Qxc -0.4726611E+01 3,+1 40 3 -1 2.417058 0.566304 1.879587 Rho 0.1424502E+00 |GRAD(Rho)| 0.3097833E-13 GRAD(Rho)x 0.7810064E-14 GRAD(Rho)y -0.2821148E-13 GRAD(Rho)z 0.1013766E-13 Laplacian 0.5623126E+00 (-1/4)Del**2(Rho)) -0.1405782E+00 Diamond 0.1070715E+01 Metallicity 0.4761463E+01 Ellipticity 0.4405705E-02 Gb(Abramov) 0.2052784E+00 Vb(Abramov) -0.2699786E+00 Hb(Abramov) -0.6470022E-01 Ex_ueg -0.5494596E-01 Ec_ueg -0.7961983E-02 Delta_ex -0.5962501E-01 Delta_ec 0.1444479E-01 Delta_et -0.1908578E+00 Pxc 0.6901040E+01 Qxc -0.4127787E+01 3,-1 41 3 -1 3.286081 -0.201333 2.794837 Rho 0.2190105E+00 |GRAD(Rho)| 0.6113008E-14 GRAD(Rho)x -0.4191959E-14 GRAD(Rho)y -0.1276662E-14 GRAD(Rho)z -0.4262216E-14 Laplacian 0.8294260E+00 (-1/4)Del**2(Rho)) -0.2073565E+00 Diamond 0.2609924E+01 Metallicity 0.6611152E+01 Ellipticity 0.2346326E-01 Gb(Abramov) 0.3667152E+00 Vb(Abramov) -0.5260740E+00 Hb(Abramov) -0.1593587E+00 Ex_ueg -0.9750010E-01 Ec_ueg -0.1300025E-01 Delta_ex -0.9775068E-01 Delta_ec 0.1862652E-01 Delta_et -0.2561816E+00 Pxc 0.7499862E+01 Qxc -0.5247931E+01 3,-1 42 3 -1 0.184646 -1.354134 1.898195 Rho 0.9447525E-01 |GRAD(Rho)| 0.1490068E-14 GRAD(Rho)x -0.4835813E-15 GRAD(Rho)y -0.1016368E-14 GRAD(Rho)z 0.9764460E-15 Laplacian 0.3478588E+00 (-1/4)Del**2(Rho)) -0.8696469E-01 Diamond 0.3965106E+00 Metallicity 0.3882162E+01 Ellipticity 0.8616164E-01 Gb(Abramov) 0.1142450E+00 Vb(Abramov) -0.1415252E+00 Hb(Abramov) -0.2728027E-01 Ex_ueg -0.3177916E-01 Ec_ueg -0.4991615E-02 Delta_ex -0.3331840E-01 Delta_ec 0.9575997E-02 Delta_et -0.1173238E+00 Pxc 0.6366509E+01 Qxc -0.3479366E+01 3,-1 43 3 -1 1.513921 1.899304 -0.223511 Rho 0.9480708E-01 |GRAD(Rho)| 0.3430001E-15 GRAD(Rho)x 0.2571931E-15 GRAD(Rho)y 0.2057206E-15 GRAD(Rho)z 0.9581128E-16 Laplacian 0.3531096E+00 (-1/4)Del**2(Rho)) -0.8827740E-01 Diamond 0.4049063E+00 Metallicity 0.3846847E+01 Ellipticity 0.9233881E-01 Gb(Abramov) 0.1154499E+00 Vb(Abramov) -0.1426224E+00 Hb(Abramov) -0.2717248E-01 Ex_ueg -0.3192808E-01 Ec_ueg -0.5011572E-02 Delta_ex -0.3386183E-01 Delta_ec 0.9736115E-02 Delta_et -0.1193961E+00 Pxc 0.6370871E+01 Qxc -0.3477962E+01 3,-1 44 3 -1 2.082304 2.802210 -0.906925 Rho 0.1249744E+00 |GRAD(Rho)| 0.3091962E-14 GRAD(Rho)x 0.8229874E-15 GRAD(Rho)y -0.6777416E-15 GRAD(Rho)z 0.2902341E-14 Laplacian 0.4674885E+00 (-1/4)Del**2(Rho)) -0.1168721E+00 Diamond 0.7708846E+00 Metallicity 0.4604801E+01 Ellipticity 0.6572701E-01 Gb(Abramov) 0.1676102E+00 Vb(Abramov) -0.2183483E+00 Hb(Abramov) -0.5073811E-01 Ex_ueg -0.4614734E-01 Ec_ueg -0.6861336E-02 Delta_ex -0.4815535E-01 Delta_ec 0.1262573E-01 Delta_et -0.1638137E+00 Pxc 0.6725706E+01 Qxc -0.3814064E+01 3,-1 45 3 -1 2.209223 3.373752 0.479471 Rho 0.2251106E+00 |GRAD(Rho)| 0.8448855E-15 GRAD(Rho)x -0.2438642E-15 GRAD(Rho)y 0.7535205E-15 GRAD(Rho)z 0.2942254E-15 Laplacian 0.7995743E+00 (-1/4)Del**2(Rho)) -0.1998936E+00 Diamond 0.2642621E+01 Metallicity 0.7179279E+01 Ellipticity 0.2773567E-01 Gb(Abramov) 0.3724443E+00 Vb(Abramov) -0.5449951E+00 Hb(Abramov) -0.1725508E+00 Ex_ueg -0.1011377E+00 Ec_ueg -0.1341593E-01 Delta_ex -0.9515018E-01 Delta_ec 0.1825053E-01 Delta_et -0.2531465E+00 Pxc 0.7538627E+01 Qxc -0.5213558E+01 3,-1 46 3 -1 -3.405856 0.736321 -1.864548 Rho 0.2260102E+00 |GRAD(Rho)| 0.3911864E-13 GRAD(Rho)x -0.8704626E-14 GRAD(Rho)y 0.1006197E-13 GRAD(Rho)z 0.3678660E-13 Laplacian 0.7995604E+00 (-1/4)Del**2(Rho)) -0.1998901E+00 Diamond 0.2657013E+01 Metallicity 0.7227284E+01 Ellipticity 0.2522787E-01 Gb(Abramov) 0.3740372E+00 Vb(Abramov) -0.5481842E+00 Hb(Abramov) -0.1741471E+00 Ex_ueg -0.1016769E+00 Ec_ueg -0.1347740E-01 Delta_ex -0.9525673E-01 Delta_ec 0.1824721E-01 Delta_et -0.2532288E+00 Pxc 0.7544253E+01 Qxc -0.5220346E+01 3,-1 47 3 -1 -2.688144 -3.152536 -0.306710 Rho 0.2187100E+00 |GRAD(Rho)| 0.1814067E-10 GRAD(Rho)x -0.1233881E-10 GRAD(Rho)y -0.1298905E-10 GRAD(Rho)z 0.2849949E-11 Laplacian 0.8313125E+00 (-1/4)Del**2(Rho)) -0.2078281E+00 Diamond 0.2611264E+01 Metallicity 0.6581069E+01 Ellipticity 0.2581508E-01 Gb(Abramov) 0.3665073E+00 Vb(Abramov) -0.5251864E+00 Hb(Abramov) -0.1586792E+00 Ex_ueg -0.9732172E-01 Ec_ueg -0.1297982E-01 Delta_ex -0.9793650E-01 Delta_ec 0.1867322E-01 Delta_et -0.2567931E+00 Pxc 0.7497924E+01 Qxc -0.5244758E+01 3,-1 48 3 -1 2.104520 -1.051140 2.700579 Rho 0.1453457E+00 |GRAD(Rho)| 0.6772270E-15 GRAD(Rho)x 0.3480696E-15 GRAD(Rho)y 0.4999798E-15 GRAD(Rho)z -0.2958110E-15 Laplacian 0.5307606E+00 (-1/4)Del**2(Rho)) -0.1326902E+00 Diamond 0.1049108E+01 Metallicity 0.5216569E+01 Ellipticity 0.7233481E-01 Gb(Abramov) 0.2038247E+00 Vb(Abramov) -0.2749592E+00 Hb(Abramov) -0.7113450E-01 Ex_ueg -0.5644014E-01 Ec_ueg -0.8146242E-02 Delta_ex -0.5669974E-01 Delta_ec 0.1382206E-01 Delta_et -0.1837292E+00 Pxc 0.6928365E+01 Qxc -0.4102120E+01 3,-1 49 3 -1 3.078036 -0.815474 1.459127 Rho 0.2265275E+00 |GRAD(Rho)| 0.6790446E-15 GRAD(Rho)x -0.2376571E-15 GRAD(Rho)y 0.7177418E-16 GRAD(Rho)z 0.6320357E-15 Laplacian 0.7979151E+00 (-1/4)Del**2(Rho)) -0.1994788E+00 Diamond 0.2668720E+01 Metallicity 0.7269837E+01 Ellipticity 0.7951191E-03 Gb(Abramov) 0.3746822E+00 Vb(Abramov) -0.5498857E+00 Hb(Abramov) -0.1752035E+00 Ex_ueg -0.1019873E+00 Ec_ueg -0.1351277E-01 Delta_ex -0.9517373E-01 Delta_ec 0.1829906E-01 Delta_et -0.2543900E+00 Pxc 0.7547478E+01 Qxc -0.5201017E+01 3,-1 50 3 +1 -2.132668 -1.108747 -1.121956 Rho 0.3718818E-01 |GRAD(Rho)| 0.9869303E-16 GRAD(Rho)x -0.6985710E-16 GRAD(Rho)y -0.6601044E-16 GRAD(Rho)z -0.2242592E-16 Laplacian 0.1569371E+00 (-1/4)Del**2(Rho)) -0.3923428E-01 Diamond 0.3239456E-01 Metallicity 0.1819264E+01 Ellipticity -0.3449986E+01 Gb(Abramov) 0.3805244E-01 Vb(Abramov) -0.3687059E-01 Hb(Abramov) 0.1181844E-02 Ex_ueg -0.9167655E-02 Ec_ueg -0.1720004E-02 Delta_ex -0.1066930E-01 Delta_ec 0.2310277E-02 Delta_et -0.2235044E-01 Pxc 0.5330019E+01 Qxc -0.4618188E+01 3,+1 51 3 -1 -1.906482 -0.025624 -1.367548 Rho 0.9376505E-01 |GRAD(Rho)| 0.3101358E-15 GRAD(Rho)x 0.2081634E-15 GRAD(Rho)y -0.7807103E-16 GRAD(Rho)z 0.2162340E-15 Laplacian 0.3506462E+00 (-1/4)Del**2(Rho)) -0.8766156E-01 Diamond 0.3963400E+00 Metallicity 0.3803169E+01 Ellipticity 0.9145721E-01 Gb(Abramov) 0.1140063E+00 Vb(Abramov) -0.1403511E+00 Hb(Abramov) -0.2634477E-01 Ex_ueg -0.3146104E-01 Ec_ueg -0.4948934E-02 Delta_ex -0.3353172E-01 Delta_ec 0.9677938E-02 Delta_et -0.1184025E+00 Pxc 0.6357134E+01 Qxc -0.3464759E+01 3,-1 52 3 -1 -0.746087 0.147758 -0.008429 Rho 0.1203651E+00 |GRAD(Rho)| 0.9280231E-16 GRAD(Rho)x 0.4681436E-16 GRAD(Rho)y 0.4708313E-16 GRAD(Rho)z 0.6483720E-16 Laplacian 0.5764648E+00 (-1/4)Del**2(Rho)) -0.1441162E+00 Diamond 0.1070760E+01 Metallicity 0.3507583E+01 Ellipticity 0.3281132E-01 Gb(Abramov) 0.1803274E+00 Vb(Abramov) -0.2165386E+00 Hb(Abramov) -0.3621119E-01 Ex_ueg -0.4389205E-01 Ec_ueg -0.6574424E-02 Delta_ex -0.6101802E-01 Delta_ec 0.1957369E-01 Delta_et -0.2585811E+00 Pxc 0.6676181E+01 Qxc -0.3117349E+01 3,-1 53 3 -1 0.093010 0.842525 0.060981 Rho 0.1205524E+00 |GRAD(Rho)| 0.2566924E-13 GRAD(Rho)x -0.1781457E-13 GRAD(Rho)y -0.1146017E-13 GRAD(Rho)z 0.1449881E-13 Laplacian 0.5769633E+00 (-1/4)Del**2(Rho)) -0.1442408E+00 Diamond 0.1073949E+01 Metallicity 0.3513646E+01 Ellipticity 0.3230097E-01 Gb(Abramov) 0.1806291E+00 Vb(Abramov) -0.2170173E+00 Hb(Abramov) -0.3638825E-01 Ex_ueg -0.4398313E-01 Ec_ueg -0.6586053E-02 Delta_ex -0.6109553E-01 Delta_ec 0.1959028E-01 Delta_et -0.2588941E+00 Pxc 0.6678223E+01 Qxc -0.3118665E+01 3,-1 54 3 -1 -1.852812 -2.255582 0.513487 Rho 0.1410640E+00 |GRAD(Rho)| 0.2350970E-12 GRAD(Rho)x -0.5998333E-13 GRAD(Rho)y -0.6288796E-13 GRAD(Rho)z -0.2184438E-12 Laplacian 0.5541272E+00 (-1/4)Del**2(Rho)) -0.1385318E+00 Diamond 0.1043945E+01 Metallicity 0.4753687E+01 Ellipticity 0.5120216E-02 Gb(Abramov) 0.2021107E+00 Vb(Abramov) -0.2656895E+00 Hb(Abramov) -0.6357886E-01 Ex_ueg -0.5423420E-01 Ec_ueg -0.7873957E-02 Delta_ex -0.5862936E-01 Delta_ec 0.1429057E-01 Delta_et -0.1885924E+00 Pxc 0.6887795E+01 Qxc -0.4102662E+01 3,-1 55 3 -1 -2.829793 -0.668776 -1.946263 Rho 0.1249791E+00 |GRAD(Rho)| 0.9945355E-16 GRAD(Rho)x -0.2137911E-17 GRAD(Rho)y -0.9910963E-16 GRAD(Rho)z 0.7982438E-17 Laplacian 0.4653860E+00 (-1/4)Del**2(Rho)) -0.1163465E+00 Diamond 0.7673224E+00 Metallicity 0.4625892E+01 Ellipticity 0.6595587E-01 Gb(Abramov) 0.1672654E+00 Vb(Abramov) -0.2181843E+00 Hb(Abramov) -0.5091888E-01 Ex_ueg -0.4614963E-01 Ec_ueg -0.6861627E-02 Delta_ex -0.4793755E-01 Delta_ec 0.1256590E-01 Delta_et -0.1630334E+00 Pxc 0.6725756E+01 Qxc -0.3814893E+01 3,-1 56 3 -1 -1.965888 1.135717 -2.067138 Rho 0.1271625E+00 |GRAD(Rho)| 0.8634150E-16 GRAD(Rho)x -0.6560778E-16 GRAD(Rho)y -0.4948028E-16 GRAD(Rho)z 0.2649858E-16 Laplacian 0.5134240E+00 (-1/4)Del**2(Rho)) -0.1283560E+00 Diamond 0.8527038E+00 Metallicity 0.4315873E+01 Ellipticity 0.1361945E-01 Gb(Abramov) 0.1778987E+00 Vb(Abramov) -0.2274414E+00 Hb(Abramov) -0.4954269E-01 Ex_ueg -0.4722773E-01 Ec_ueg -0.6998041E-02 Delta_ex -0.5296085E-01 Delta_ec 0.1354892E-01 Delta_et -0.1758514E+00 Pxc 0.6748707E+01 Qxc -0.3908862E+01 3,-1 57 3 -1 -0.565026 1.996876 -2.285894 Rho 0.1422609E+00 |GRAD(Rho)| 0.2839682E-14 GRAD(Rho)x 0.2575183E-14 GRAD(Rho)y 0.6228369E-15 GRAD(Rho)z -0.1021908E-14 Laplacian 0.5539899E+00 (-1/4)Del**2(Rho)) -0.1384975E+00 Diamond 0.1054361E+01 Metallicity 0.4822298E+01 Ellipticity 0.5314804E-02 Gb(Abramov) 0.2036443E+00 Vb(Abramov) -0.2687912E+00 Hb(Abramov) -0.6514685E-01 Ex_ueg -0.5484864E-01 Ec_ueg -0.7949957E-02 Delta_ex -0.5873602E-01 Delta_ec 0.1425808E-01 Delta_et -0.1884018E+00 Pxc 0.6899238E+01 Qxc -0.4119489E+01 3,-1 58 3 -1 0.219142 2.813990 -3.235517 Rho 0.2191285E+00 |GRAD(Rho)| 0.5553509E-12 GRAD(Rho)x 0.1079037E-12 GRAD(Rho)y -0.3974115E-12 GRAD(Rho)z 0.3726064E-12 Laplacian 0.8306276E+00 (-1/4)Del**2(Rho)) -0.2076569E+00 Diamond 0.2616244E+01 Metallicity 0.6607514E+01 Ellipticity 0.2482580E-01 Gb(Abramov) 0.3671206E+00 Vb(Abramov) -0.5265843E+00 Hb(Abramov) -0.1594637E+00 Ex_ueg -0.9757010E-01 Ec_ueg -0.1300827E-01 Delta_ex -0.9791102E-01 Delta_ec 0.1865972E-01 Delta_et -0.2566817E+00 Pxc 0.7500622E+01 Qxc -0.5247187E+01 3,-1 59 3 +1 1.169682 2.159095 -1.289671 Rho 0.3681985E-01 |GRAD(Rho)| 0.1467772E-15 GRAD(Rho)x -0.2136313E-16 GRAD(Rho)y 0.5426123E-16 GRAD(Rho)z -0.1346956E-15 Laplacian 0.1544966E+00 (-1/4)Del**2(Rho)) -0.3862414E-01 Diamond 0.3092212E-01 Metallicity 0.1817597E+01 Ellipticity -0.3189756E+01 Gb(Abramov) 0.3744995E-01 Vb(Abramov) -0.3627576E-01 Hb(Abramov) 0.1174191E-02 Ex_ueg -0.9046787E-02 Ec_ueg -0.1700458E-02 Delta_ex -0.1043981E-01 Delta_ec 0.2212759E-02 Delta_et -0.2135494E-01 Pxc 0.5320205E+01 Qxc -0.4718004E+01 3,+1 60 3 -1 0.561633 1.719425 -1.517349 Rho 0.6281248E-01 |GRAD(Rho)| 0.6009429E-15 GRAD(Rho)x -0.5674168E-16 GRAD(Rho)y 0.2143468E-15 GRAD(Rho)z -0.5585411E-15 Laplacian 0.2481401E+00 (-1/4)Del**2(Rho)) -0.6203502E-01 Diamond 0.1700754E+00 Metallicity 0.2756298E+01 Ellipticity 0.3177267E-01 Gb(Abramov) 0.6985452E-01 Vb(Abramov) -0.7767401E-01 Hb(Abramov) -0.7819492E-02 Ex_ueg -0.1844080E-01 Ec_ueg -0.3134466E-02 Delta_ex -0.2159670E-01 Delta_ec 0.7298204E-02 Delta_et -0.8154717E-01 Pxc 0.5883233E+01 Qxc -0.2959180E+01 3,-1 61 3 -1 1.551084 -0.513289 1.689576 Rho 0.5989163E-01 |GRAD(Rho)| 0.1329386E-15 GRAD(Rho)x 0.1239726E-15 GRAD(Rho)y 0.9224718E-17 GRAD(Rho)z 0.4709969E-16 Laplacian 0.2361734E+00 (-1/4)Del**2(Rho)) -0.5904334E-01 Diamond 0.1520637E+00 Metallicity 0.2675012E+01 Ellipticity 0.2428563E-01 Gb(Abramov) 0.6568584E-01 Vb(Abramov) -0.7232834E-01 Hb(Abramov) -0.6642498E-02 Ex_ueg -0.1730639E-01 Ec_ueg -0.2968530E-02 Delta_ex -0.2031757E-01 Delta_ec 0.6969353E-02 Delta_et -0.7695666E-01 Pxc 0.5829954E+01 Qxc -0.2915273E+01 3,-1 62 3 -1 3.253915 2.432162 -0.105168 Rho 0.2234458E+00 |GRAD(Rho)| 0.3247525E-15 GRAD(Rho)x -0.2411808E-15 GRAD(Rho)y 0.1014745E-15 GRAD(Rho)z 0.1923510E-15 Laplacian 0.8047197E+00 (-1/4)Del**2(Rho)) -0.2011799E+00 Diamond 0.2632205E+01 Metallicity 0.7045670E+01 Ellipticity 0.3103309E-01 Gb(Abramov) 0.3703612E+00 Vb(Abramov) -0.5395424E+00 Hb(Abramov) -0.1691813E+00 Ex_ueg -0.1001417E+00 Ec_ueg -0.1330228E-01 Delta_ex -0.9555675E-01 Delta_ec 0.1836739E-01 Delta_et -0.2545021E+00 Pxc 0.7528155E+01 Qxc -0.5202522E+01 3,-1 63 3 -1 2.279633 1.938617 0.897130 Rho 0.1264203E+00 |GRAD(Rho)| 0.4509336E-11 GRAD(Rho)x 0.2464911E-11 GRAD(Rho)y 0.1806221E-12 GRAD(Rho)z 0.3771698E-11 Laplacian 0.5173612E+00 (-1/4)Del**2(Rho)) -0.1293403E+00 Diamond 0.8537328E+00 Metallicity 0.4241446E+01 Ellipticity 0.1146359E-01 Gb(Abramov) 0.1776585E+00 Vb(Abramov) -0.2259767E+00 Hb(Abramov) -0.4831822E-01 Ex_ueg -0.4686056E-01 Ec_ueg -0.6951634E-02 Delta_ex -0.5329838E-01 Delta_ec 0.1368327E-01 Delta_et -0.1774432E+00 Pxc 0.6740941E+01 Qxc -0.3895150E+01 3,-1 64 3 -1 -0.000845 0.023107 0.789775 Rho 0.1209830E+00 |GRAD(Rho)| 0.1659298E-13 GRAD(Rho)x 0.3487219E-14 GRAD(Rho)y -0.1249721E-13 GRAD(Rho)z 0.1034341E-13 Laplacian 0.5796562E+00 (-1/4)Del**2(Rho)) -0.1449141E+00 Diamond 0.1081176E+01 Metallicity 0.3518169E+01 Ellipticity 0.3089847E-01 Gb(Abramov) 0.1815814E+00 Vb(Abramov) -0.2182487E+00 Hb(Abramov) -0.3666733E-01 Ex_ueg -0.4419274E-01 Ec_ueg -0.6612802E-02 Delta_ex -0.6139774E-01 Delta_ec 0.1960948E-01 Delta_et -0.2592692E+00 Pxc 0.6682907E+01 Qxc -0.3131023E+01 3,-1 65 3 +1 -0.706285 1.061086 -1.017669 Rho 0.1341993E-01 |GRAD(Rho)| 0.2138965E-16 GRAD(Rho)x -0.1436568E-16 GRAD(Rho)y 0.7589415E-18 GRAD(Rho)z -0.1582935E-16 Laplacian 0.5707985E-01 (-1/4)Del**2(Rho)) -0.1426996E-01 Diamond 0.2380256E-02 Metallicity 0.9149155E+00 Ellipticity -0.1343110E+01 Gb(Abramov) 0.1168928E-01 Vb(Abramov) -0.9108590E-02 Hb(Abramov) 0.2580686E-02 Ex_ueg -0.2355332E-02 Ec_ueg -0.5255086E-03 Delta_ex -0.2818795E-02 Delta_ec 0.6135953E-03 Delta_et -0.4819417E-02 Pxc 0.4482006E+01 Qxc -0.4593899E+01 3,+1 66 3 -1 1.169895 2.631266 -2.149633 Rho 0.1421304E+00 |GRAD(Rho)| 0.1844547E-15 GRAD(Rho)x 0.1033516E-15 GRAD(Rho)y 0.1515240E-15 GRAD(Rho)z -0.1955630E-16 Laplacian 0.5166440E+00 (-1/4)Del**2(Rho)) -0.1291610E+00 Diamond 0.9938513E+00 Metallicity 0.5162973E+01 Ellipticity 0.7322022E-01 Gb(Abramov) 0.1972498E+00 Vb(Abramov) -0.2653386E+00 Hb(Abramov) -0.6808881E-01 Ex_ueg -0.5478154E-01 Ec_ueg -0.7941663E-02 Delta_ex -0.5488892E-01 Delta_ec 0.1352256E-01 Delta_et -0.1791325E+00 Pxc 0.6897994E+01 Qxc -0.4059063E+01 3,-1 67 3 -1 -0.734583 0.901608 0.859931 Rho 0.1690385E+00 |GRAD(Rho)| 0.1727166E-15 GRAD(Rho)x 0.1540778E-15 GRAD(Rho)y 0.5310150E-16 GRAD(Rho)z -0.5719519E-16 Laplacian 0.1053072E+01 (-1/4)Del**2(Rho)) -0.2632679E+00 Diamond 0.2835221E+01 Metallicity 0.3381670E+01 Ellipticity 0.2272154E-02 Gb(Abramov) 0.3238928E+00 Vb(Abramov) -0.3845177E+00 Hb(Abramov) -0.6062489E-01 Ex_ueg -0.6902915E-01 Ec_ueg -0.9673191E-02 Delta_ex -0.1196466E+00 Delta_ec 0.3156273E-01 Delta_et -0.4420878E+00 Pxc 0.7136130E+01 Qxc -0.3790756E+01 3,-1 68 3 -1 -1.646756 -1.393704 -0.551459 Rho 0.6509347E-01 |GRAD(Rho)| 0.5250478E-14 GRAD(Rho)x -0.3700935E-14 GRAD(Rho)y 0.1931316E-14 GRAD(Rho)z -0.3184433E-14 Laplacian 0.2587528E+00 (-1/4)Del**2(Rho)) -0.6468820E-01 Diamond 0.1860408E+00 Metallicity 0.2805157E+01 Ellipticity 0.3782154E-01 Gb(Abramov) 0.7336889E-01 Vb(Abramov) -0.8204959E-01 Hb(Abramov) -0.8680691E-02 Ex_ueg -0.1933904E-01 Ec_ueg -0.3264768E-02 Delta_ex -0.2272389E-01 Delta_ec 0.7601559E-02 Delta_et -0.8569108E-01 Pxc 0.5923558E+01 Qxc -0.2989372E+01 3,-1 69 3 -1 -2.599907 0.243723 -3.057642 Rho 0.2227091E+00 |GRAD(Rho)| 0.5079203E-15 GRAD(Rho)x -0.8400534E-16 GRAD(Rho)y 0.4892462E-17 GRAD(Rho)z 0.5009014E-15 Laplacian 0.8070652E+00 (-1/4)Del**2(Rho)) -0.2017663E+00 Diamond 0.2625547E+01 Metallicity 0.6986633E+01 Ellipticity 0.3218647E-01 Gb(Abramov) 0.3694554E+00 Vb(Abramov) -0.5371444E+00 Hb(Abramov) -0.1676891E+00 Ex_ueg -0.9970166E-01 Ec_ueg -0.1325204E-01 Delta_ex -0.9573077E-01 Delta_ec 0.1839770E-01 Delta_et -0.2547126E+00 Pxc 0.7523496E+01 Qxc -0.5203410E+01 3,-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 36 42 33 31 35 48 38 60 66 58 57 69 62 43 63 44 45 30 32 68 47 54 55 51 46 56 61 40 41 49 64 52 53 67 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 1.986796 2.097117 1.742048 1.953370 1.745528 1.917733 1.738811 2.263630 1.927452 1.751041 1.916246 1.746663 1.745450 2.093792 1.957261 1.978546 1.742517 1.928127 1.738881 2.247486 1.751707 1.917885 1.978906 2.098142 1.740912 1.957159 2.284070 1.913348 1.751195 1.739937 1.706247 1.707488 1.707197 1.572369 1.987759 2.097657 1.742074 1.954075 1.745561 1.918190 1.738870 2.264446 1.927936 1.751067 1.916675 1.746711 1.745490 2.094337 1.957952 1.979495 1.742542 1.928612 1.738935 2.248278 1.751738 1.918335 1.979855 2.098690 1.740943 1.957870 2.284936 1.913804 1.751216 1.739991 1.706343 1.707574 1.707302 1.572369 23 25 21 23 20 23 22 27 23 21 23 23 24 25 23 23 21 23 21 26 21 23 23 25 21 23 27 23 21 22 21 22 21 19 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 Mo O Mo O O Mo O Mo Mo O Mo O O O O O Si O O O O O O O O O O O O 2.1736 -0.9433 2.2406 -0.7541 -0.7437 2.1811 -0.7454 2.2443 2.1738 -0.9419 2.2403 -0.7562 -1.1076 -1.1125 -1.1106 -1.0409 1.8419 -0.7510 -0.7506 -0.9650 -0.9423 -0.7511 -0.9620 -0.7494 -0.7529 -0.9613 -0.7507 -0.7451 -0.7581 1.9883 1.9417 1.9552 1.9757 1.9724 1.9859 1.9724 1.9545 1.9847 1.9417 1.9571 1.9749 1.9014 1.8992 1.8998 1.8969 2.3808 1.9688 1.9732 1.9392 1.9415 1.9692 1.9420 1.9732 1.9689 1.9393 1.9728 1.9722 1.9748 6.1458 4.9713 6.1296 4.7460 4.7401 6.1439 4.7415 6.1282 6.1463 4.9701 6.1290 4.7490 5.1788 5.1859 5.1835 5.1202 7.1957 4.7520 4.7455 4.9976 4.9708 4.7516 4.9909 4.7445 4.7538 4.9938 4.7461 4.7415 4.7512 3.6923 0.0302 3.6747 0.0324 0.0313 3.6891 0.0314 3.6730 3.6952 0.0301 3.6736 0.0322 0.0274 0.0274 0.0273 0.0238 0.5817 0.0301 0.0320 0.0282 0.0300 0.0302 0.0292 0.0318 0.0302 0.0282 0.0318 0.0314 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Mo O Mo O O Mo O Mo Mo O Mo O O O O O Si O O O O O O O O O O O O 3.107530 -1.212735 3.104185 -1.031898 -1.029760 3.109523 -1.029084 3.108175 3.105921 -1.210300 3.106380 -1.032383 -1.184926 -1.190130 -1.187456 -1.120227 1.757424 -1.030548 -1.029235 -1.242172 -1.210613 -1.029872 -1.235423 -1.028660 -1.031844 -1.239166 -1.029568 -1.028696 -1.034441 2.327235 -0.974190 2.323702 -0.797851 -0.804661 2.326772 -0.800746 2.326382 2.324983 -0.974046 2.324479 -0.797668 -0.938577 -0.933888 -0.935067 -1.114564 1.448773 -0.819073 -0.795478 -0.970367 -0.972375 -0.816403 -0.968975 -0.797958 -0.818612 -0.970443 -0.799147 -0.799892 -0.802346 2.479806 -1.037379 2.403232 -0.813254 -0.824222 2.480574 -0.824183 2.412957 2.470923 -1.047322 2.416082 -0.810593 -1.005742 -1.005325 -1.024699 -1.142673 1.507415 -0.808959 -0.811810 -1.027898 -1.039954 -0.803912 -1.021570 -0.811410 -0.815277 -1.027509 -0.815115 -0.833831 -0.818352 -0.04194119 -1.93375862 -1.02986537 2.19130193 -2.43144786 -36.91447106 -39.69593786 3.16307850 40.28164386 -0.73163064 -173.7396 232.7119 -90.0309 -198.0179 -21.7435 -250.8200 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 Mar04-2024 11:46:41 Nodes: 1 Procs: 1 0 Mar04-2024 11:46:42 Nodes: 1 Procs: 1 Mar04-2024 11:46:42 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 11:46:43 Nodes: 1 Procs: 1 Mar04-2024 11:46:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 11:46:45 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -9.17739127 -9.20398130 -9.20811299 -9.21134596 -9.21204378 -9.21270587 -9.21293783 -9.21336083 -9.21362745 -9.21386773 -9.21396278 -9.21400775 -9.21401970 -9.21398828 -9.21397234 -9.21400398 -9.21402038 -9.21399364 -9.21399475 -9.21399483 -9.21399333 -9.21401747 -9.21414038 -9.21426845 -9.21432213 -9.21435335 -9.21439131 -9.21455151 -9.21452824 -9.21475708 -9.21416486 -9.21470307 -9.21489140 -9.21506596 -9.21525626 -9.21539198 -9.21542627 -9.21546083 -9.21551433 -9.21560715 -9.21562091 -9.21554060 -9.21543785 -9.21556977 -9.21554648 -9.21558274 -9.21561085 -9.21562331 -9.21555731 -9.21554451 -9.21565902 -9.21575324 -9.21589111 -9.21596016 -9.21598785 -9.21610948 -9.21612762 -9.21623792 -9.21621170 -9.21620198 -9.21623294 -9.21623068 -9.21625748 -9.21640549 -9.21647238 -9.21653020 -9.21653420 -9.21665988 -9.21680227 -9.21695468 -9.21712520 -9.21719070 -9.21725561 -9.21729821 -9.21738359 -9.21744228 -9.21752824 -9.21734926 -9.21753733 -9.21757389 -9.21758581 -9.21758929 -9.21759934 -9.21760379 -9.21757347 -9.21756110 -9.21755318 -9.21754686 -9.21755038 -9.21756207 -9.21754783 -9.21752585 -9.21747951 -9.21742830 -9.21737660 -9.21747701 -9.21735631 -9.21741230 -9.21746705 -9.21750586 -9.21746650 GEOMETRY CONVERGED