ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:50:57 Vanadium (TZP, 2p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.02 0.71 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Sep08-2020 07:50:57 Nodes: 1 Procs: 1 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:50:58 Vanadium (TZP, 2p frozen) 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 0.03 0.48 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 Sep08-2020 07:50:57 Nodes: 1 Procs: 1 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 0 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:51:00 Vanadium (TZP, 2p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 114.93909999999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nVO1O1O1O1/rB:s1;s1;s1;s1;/rC:-1.6704,-.241,0;-.4095,-1.5469,0;-1.4709,.7874,-1.4823;-1.4709,.7874,1.4823;-3.3214,-.9946,0;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 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.V ADF 2019 Sep08-2020 07:50:58 1 1 Vanadium TZP 2p t21.O ADF 2019 Sep08-2020 07:50:58 1 1 Oxygen TZP 1s 1 1 -1.77521672 0.07103637 0.00100000 F 0.04047571 0.00066667 F 0.07103637 0.04047571 0.04715656 0.01000000 F 0.02645568 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nVO1O1O1O1/rB:s1;s1;s1;s1;/rC:-1.6687,-.2417,0;-.4443,-1.5116,0;-1.4779,.7587,-1.4401;-1.4779,.7587,1.4401;-3.2742,-.9718,0;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 2 2 -1.78540400 0.02444178 0.00100000 F 0.01391678 0.00066667 F 0.02444178 0.01391678 0.02431231 0.01000000 F 0.01385595 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nVO1O1O1O1/rB:s1;s1;s1;s1;/rC:-1.6687,-.2418,0;-.4629,-1.4922,0;-1.4807,.7435,-1.4182;-1.4807,.7435,1.4182;-3.2499,-.9607,0;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 3 3 -1.78609634 0.00572727 0.00100000 F 0.00324033 0.00066667 F 0.00572727 0.00324033 0.00502669 0.01000000 T 0.00285304 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nVO1O1O1O1/rB:s1;s1;s1;s1;/rC:-1.6688,-.2417,0;-.4592,-1.4961,0;-1.4801,.7466,-1.4227;-1.4801,.7466,1.4227;-3.2549,-.9631,0;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 4 4 CONVERGED -1.78624723 0.00086425 0.00100000 T 0.00050051 0.00066667 T 0.00086425 0.00050051 0.00086531 0.01000000 T 0.00049435 0.00666667 T C(S) -3 V O O O O 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 38.05 18.72 59.91 0.286784 292.135 293.562 327.153 328.187 328.571 759.536 759.587 760.556 776.853 V O O O O -0.000 0.000 0.000 0.000 0.000 0.499 -0.491 0.093 0.000 0.491 -0.093 0.000 -0.000 0.000 -0.501 0.005 -0.003 -0.000 0.363 0.340 -0.000 -0.086 -0.398 -0.286 -0.086 -0.398 0.286 -0.207 0.464 0.000 0.177 -0.204 -0.000 0.284 -0.273 0.000 -0.375 0.216 0.272 -0.375 0.216 -0.272 -0.099 0.490 0.000 -0.000 0.000 -0.270 -0.000 -0.000 0.521 0.080 0.423 -0.090 -0.080 -0.423 -0.090 0.000 -0.000 0.519 0.204 0.179 0.000 -0.362 -0.378 -0.000 -0.346 -0.104 -0.336 -0.346 -0.104 0.336 0.406 0.017 -0.000 -0.000 0.000 -0.385 0.000 -0.000 0.062 -0.065 -0.339 0.550 0.065 0.339 0.550 0.000 -0.000 0.063 -0.223 0.314 0.000 0.545 -0.577 -0.000 0.006 -0.212 0.233 0.006 -0.212 -0.233 0.153 0.003 -0.000 0.313 0.222 0.000 -0.134 0.051 -0.000 -0.084 -0.214 0.258 -0.084 -0.214 -0.258 -0.696 -0.329 -0.000 0.008 -0.000 0.000 0.338 -0.352 0.000 0.053 0.283 -0.407 0.053 0.283 0.407 -0.469 -0.213 -0.000 292.134679 293.561679 327.153243 328.186509 328.570526 759.536182 759.587185 760.556022 776.853021 0.027099 0.228233 112.596895 107.305474 118.553922 3969.358870 3951.373380 3940.361404 2.162570 0.001984 0.016794 9.233274 8.827153 9.763884 755.695616 752.322013 751.182283 0.421102 1.000000 298.150000 462.4283 462.5408 462.5868 1 C(S 298.15 40.133 26.095 7.680 73.908 0.889 0.889 8.104 9.881 2.981 2.981 11.080 17.042 114.93909999999998 AuxInfo=1/0/N:2;3;4;5;1/rA:5nVO1O1O1O1/rB:s1;s1;s1;s1;/rC:-1.6688,-.2417,0;-.4592,-1.4961,0;-1.4801,.7466,-1.4227;-1.4801,.7466,1.4227;-3.2549,-.9631,0;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 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 -19.362 -18.931 -18.931 -6.100 -6.099 -5.949 -5.419 -4.856 -4.855 -3.797 0.047 0.381 1.670 1.671 5.187 5.190 6.456 10.125 10.127 11.667 -40.808 -18.931 -6.099 -5.950 -4.856 -3.797 -3.797 0.382 1.671 5.189 10.125 11.669 16.080 16.081 16.139 18.527 20.124 AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AAA AA AA AA AAA AA AA AAA AA AA AA AAA AAA AA AA AA AAA AA AA AAA AAA AA AA AAA AA AAA AA AA AAA AA AA AA AAA AA AA AAA AA AA AAA AAA AAA AA AA AA AA AAA AA AAA AA AAA AA AA AAA AA AAA AAA AA AA AAA AAA AA AA AAA AAA AA AA AA AA AAA AA AA AAA AA AAA AA AA AA AAA AA AA AAA AA AAA AAA AAA AA AA AAA AA AA AA AA AAA AA AAA AA AA AA AA AAA AA 1 2 3 1 4 5 2 6 7 8 3 4 9 10 11 5 12 13 6 7 14 15 8 16 9 17 18 10 19 20 21 11 22 23 12 24 25 13 14 15 26 27 28 29 16 30 17 31 18 32 33 19 34 20 21 35 36 22 23 37 38 24 25 39 40 41 42 26 43 44 27 45 28 46 47 48 29 49 50 30 51 31 32 33 52 53 34 54 55 56 57 35 58 36 59 60 61 62 37 63 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -67.0575 -40.8099 -40.8086 -40.8085 -19.3618 -18.9315 -18.9313 -18.9313 -6.0999 -6.0992 -6.0992 -5.9497 -5.9495 -5.4185 -4.8559 -4.8555 -4.8554 -3.7973 -3.7970 -3.7968 0.0474 0.3814 0.3817 1.6705 1.6708 1.6712 5.1870 5.1895 5.1901 6.4562 10.1249 10.1251 10.1269 11.6668 11.6690 13.9057 16.0790 16.0797 16.0807 16.1387 16.1399 16.1448 18.5231 18.5254 18.5270 19.9885 20.1240 20.1245 28.8720 28.8723 28.8742 33.4703 33.4729 33.4733 34.3580 34.3609 37.9639 37.9673 37.9696 38.3644 38.3658 38.3660 45.6536 45.6567 45.6626 46.1581 49.9984 50.0007 50.0056 60.1411 60.1483 61.7943 61.7968 61.7985 65.7593 99.2944 99.2960 105.5769 105.5795 105.5803 118.1333 118.1344 118.1356 118.1825 118.1862 118.4337 118.4372 118.4383 120.4938 127.8210 132.4713 132.4747 132.4764 206.7625 206.7745 206.7979 904.5546 904.5619 904.5638 915.3182 0.00000000007411 0.00001860064166 0.00001674559356 1 2 3 4 5 23 8 8 8 8 -1.668770 -0.241724 0.000000 -0.459154 -1.496123 0.000000 -1.480079 0.746601 -1.422735 -1.480079 0.746601 1.422735 -3.254940 -0.963150 0.000000 1 3 -3 -1.668770 -0.241724 0.000000 Rho 0.1070742E+05 3,-3 2 3 -3 -0.459154 -1.496123 0.000000 Rho 0.3190225E+03 3,-3 3 3 -3 -1.480079 0.746601 -1.422735 Rho 0.3190225E+03 3,-3 4 3 -3 -1.480079 0.746601 1.422735 Rho 0.3190225E+03 3,-3 5 3 -3 -3.254940 -0.963150 0.000000 Rho 0.3190225E+03 3,-3 6 3 -1 -1.050299 -0.883097 -0.000000 Rho 0.1778159E+00 |GRAD(Rho)| 0.3707706E-17 GRAD(Rho)x -0.7583062E-18 GRAD(Rho)y 0.3554997E-17 GRAD(Rho)z -0.7307872E-18 Laplacian 0.7261781E+00 (-1/4)Del**2(Rho)) -0.1815445E+00 Diamond 0.2056906E+01 Metallicity 0.5335655E+01 Ellipticity 0.1300532E-04 Gb(Abramov) 0.2824728E+00 Vb(Abramov) -0.3834012E+00 Hb(Abramov) -0.1009283E+00 Ex_ueg -0.7384922E-01 Ec_ueg -0.1024732E-01 Delta_ex -0.8335169E-01 Delta_ec 0.2121113E-01 Delta_et -0.2988413E+00 Pxc 0.7206685E+01 Qxc -0.3929621E+01 3,-1 7 3 -1 -1.572294 0.263600 0.727452 Rho 0.1778330E+00 |GRAD(Rho)| 0.7329134E-13 GRAD(Rho)x -0.8565373E-14 GRAD(Rho)y -0.4451046E-13 GRAD(Rho)z -0.5759404E-13 Laplacian 0.7262031E+00 (-1/4)Del**2(Rho)) -0.1815508E+00 Diamond 0.2057279E+01 Metallicity 0.5336324E+01 Ellipticity 0.3242350E-04 Gb(Abramov) 0.2825028E+00 Vb(Abramov) -0.3834549E+00 Hb(Abramov) -0.1009520E+00 Ex_ueg -0.7385866E-01 Ec_ueg -0.1024844E-01 Delta_ex -0.8335701E-01 Delta_ec 0.2121229E-01 Delta_et -0.2988643E+00 Pxc 0.7206819E+01 Qxc -0.3929657E+01 3,-1 8 3 -1 -1.572294 0.263600 -0.727452 Rho 0.1778330E+00 |GRAD(Rho)| 0.7325232E-13 GRAD(Rho)x -0.8572303E-14 GRAD(Rho)y -0.4442895E-13 GRAD(Rho)z 0.5760630E-13 Laplacian 0.7262031E+00 (-1/4)Del**2(Rho)) -0.1815508E+00 Diamond 0.2057279E+01 Metallicity 0.5336324E+01 Ellipticity 0.3242350E-04 Gb(Abramov) 0.2825028E+00 Vb(Abramov) -0.3834549E+00 Hb(Abramov) -0.1009520E+00 Ex_ueg -0.7385866E-01 Ec_ueg -0.1024844E-01 Delta_ex -0.8335701E-01 Delta_ec 0.2121229E-01 Delta_et -0.2988643E+00 Pxc 0.7206819E+01 Qxc -0.3929657E+01 3,-1 9 3 -1 -2.479786 -0.610583 0.000000 Rho 0.1778539E+00 |GRAD(Rho)| 0.4049289E-15 GRAD(Rho)x 0.3852340E-15 GRAD(Rho)y 0.1247480E-15 GRAD(Rho)z -0.3849184E-18 Laplacian 0.7263366E+00 (-1/4)Del**2(Rho)) -0.1815842E+00 Diamond 0.2057947E+01 Metallicity 0.5336388E+01 Ellipticity 0.3376419E-04 Gb(Abramov) 0.2825567E+00 Vb(Abramov) -0.3835292E+00 Hb(Abramov) -0.1009725E+00 Ex_ueg -0.7387023E-01 Ec_ueg -0.1024981E-01 Delta_ex -0.8337471E-01 Delta_ec 0.2121559E-01 Delta_et -0.2989163E+00 Pxc 0.7206984E+01 Qxc -0.3929879E+01 3,-1 1 2 3 4 6 8 7 9 1 1 1 1 2 3 4 5 1.742609 1.742575 1.742575 1.742525 1.742609 1.742575 1.742575 1.742525 21 21 21 21 1 2 3 4 5 V O O O O 1.4125 -1.1032 -1.1031 -1.1031 -1.1031 2.0509 1.9298 1.9298 1.9298 1.9299 6.4212 5.1578 5.1577 5.1577 5.1576 3.1154 0.0156 0.0156 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 V O O O O 1.907960 -1.227113 -1.226954 -1.226954 -1.226938 1.603889 -1.151070 -1.150884 -1.150884 -1.151050 89.510356 -23.121353 -23.118355 -23.118355 -23.152295 24.04183176 3.48027722 -0.00000000 24.29242688 -29.51727003 -6.47451771 0.00000000 14.29169071 -0.00000000 15.22557932 -19.8172 41.3670 1.9961 -50.3765 -21.7757 -48.6063 Sep08-2020 07:50:57 Nodes: 1 Procs: 1 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 0 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 Sep08-2020 07:50:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 07:51:00 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -1.77521672 -1.78540400 -1.78609634 -1.78624723 GEOMETRY CONVERGED