ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:22:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 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 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:22:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.01 0.50 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 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 0 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:22:05 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.22 0.04 1.32 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 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 0 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 17:22:05 Nodes: 1 Procs: 1 Sep07-2020 17:22:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 17:22:08 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5882,5.7933,2.4075;-1.0556,3.0207,4.7657;.3222,2.3833,5.9243;-1.6662,5.1202,1.2316;-.6313,4.7385,4.0139;-.9767,7.6379,2.7173;-2.4941,3.1656,5.7244;1.0138,5.7252,1.7444;-1.3739,1.8866,3.4959;.983,1.8036,5.484;-1.9125,7.8821,2.5431;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 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.W ADF 2019 Sep07-2020 17:22:06 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep07-2020 17:22:04 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep07-2020 17:22:04 1 1 Hydrogen TZP 1 1 -3.02701024 0.02183260 0.00100000 F 0.00765252 0.00066667 F 0.02183260 0.00765252 0.02538671 0.01000000 F 0.01321826 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5807,5.7905,2.4106;-1.0497,3.0343,4.7636;.3179,2.3855,5.9061;-1.642,5.1131,1.2297;-.627,4.7344,4.0021;-.9926,7.6168,2.7194;-2.4746,3.191,5.7317;1.0209,5.7431,1.7591;-1.39,1.9,3.5069;.9674,1.7884,5.4743;-1.929,7.8599,2.5486;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 2 2 -3.02775229 0.01122725 0.00100000 F 0.00445833 0.00066667 F 0.01122725 0.00445833 0.02435648 0.01000000 F 0.01294366 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5755,5.7911,2.4087;-1.0461,3.0416,4.7647;.3188,2.386,5.8904;-1.6196,5.1108,1.212;-.6281,4.724,3.9829;-1.0088,7.6015,2.7208;-2.4599,3.2153,5.7487;1.034,5.7675,1.7716;-1.4096,1.8985,3.5205;.9596,1.7689,5.4748;-1.9442,7.852,2.5568;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 3 3 -3.02828584 0.00250923 0.00100000 F 0.00117218 0.00066667 F 0.00250923 0.00117218 0.02711804 0.01000000 F 0.01351366 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5693,5.793,2.4044;-1.0469,3.0443,4.7682;.3237,2.3818,5.8773;-1.5925,5.1083,1.191;-.6294,4.7153,3.968;-1.0261,7.593,2.7216;-2.4463,3.2357,5.7711;1.0487,5.7935,1.786;-1.4366,1.8958,3.5361;.9558,1.7506,5.4701;-1.9607,7.8458,2.5582;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 4 4 -3.02855928 0.00370370 0.00100000 F 0.00128152 0.00066667 F 0.00370370 0.00128152 0.06590100 0.01000000 F 0.03042834 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.554,5.7979,2.3949;-1.0528,3.0467,4.7781;.3378,2.3684,5.8496;-1.5283,5.1033,1.146;-.6317,4.6986,3.9417;-1.0645,7.5796,2.7224;-2.4161,3.2779,5.8233;1.0808,5.85,1.8221;-1.5025,1.8916,3.5721;.9502,1.714,5.45;-1.9983,7.829,2.5519;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 5 5 -3.02910907 0.00429125 0.00100000 F 0.00156162 0.00066667 F 0.00429125 0.00156162 0.09632706 0.01000000 F 0.04201322 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5335,5.8048,2.3859;-1.0619,3.047,4.7896;.3592,2.3515,5.8118;-1.4354,5.1015,1.0882;-.6352,4.6784,3.9129;-1.1161,7.5638,2.7236;-2.3685,3.3315,5.893;1.1193,5.9228,1.8777;-1.5988,1.8875,3.6244;.9404,1.6693,5.4132;-2.0489,7.7989,2.5318;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 6 6 -3.02974568 0.00261771 0.00100000 F 0.00103298 0.00066667 F 0.00261771 0.00103298 0.02130315 0.01000000 F 0.01052155 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5396,5.8038,2.3897;-1.0621,3.0438,4.7873;.3574,2.3584,5.8227;-1.4567,5.1064,1.1005;-.6357,4.6827,3.9222;-1.1017,7.5724,2.7261;-2.3809,3.3138,5.8781;1.1092,5.9023,1.8662;-1.579,1.8825,3.6153;.9436,1.6852,5.4154;-2.034,7.8058,2.5287;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 7 7 -3.02964293 0.00067106 0.00100000 T 0.00031979 0.00066667 T 0.00067106 0.00031979 0.01051081 0.01000000 F 0.00498588 0.00666667 T Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5371,5.8047,2.3897;-1.0638,3.0431,4.7882;.3604,2.359,5.8192;-1.4473,5.1105,1.0941;-.6363,4.6792,3.9186;-1.1063,7.5713,2.7288;-2.3756,3.3196,5.8854;1.1134,5.9086,1.8735;-1.5895,1.8785,3.6235;.9412,1.6836,5.4075;-2.0386,7.7988,2.5237;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 8 8 -3.02970122 0.00073949 0.00100000 T 0.00029605 0.00066667 T 0.00073949 0.00029605 0.01826375 0.01000000 F 0.00934528 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5333,5.806,2.3885;-1.0667,3.042,4.7907;.3661,2.3601,5.8118;-1.4301,5.1182,1.08;-.6392,4.6705,3.9087;-1.1153,7.5674,2.7346;-2.366,3.3308,5.8998;1.1211,5.9219,1.8877;-1.6078,1.8709,3.6396;.9373,1.6795,5.3953;-2.0455,7.7897,2.5154;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 9 9 -3.02981001 0.00070597 0.00100000 T 0.00033147 0.00066667 T 0.00070597 0.00033147 0.01837385 0.01000000 F 0.00896075 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5302,5.8076,2.3884;-1.0685,3.0422,4.7943;.3708,2.357,5.8035;-1.4117,5.1217,1.0686;-.6416,4.664,3.9013;-1.1257,7.5637,2.7374;-2.3558,3.3416,5.9147;1.1277,5.9362,1.902;-1.625,1.8681,3.6533;.934,1.6717,5.3837;-2.0533,7.7832,2.5048;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 10 10 -3.02990644 0.00040419 0.00100000 T 0.00016956 0.00066667 T 0.00040419 0.00016956 0.03202849 0.01000000 F 0.01512384 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.525,5.8102,2.3887;-1.0708,3.044,4.8005;.3783,2.3493,5.7886;-1.3797,5.1225,1.0521;-.6444,4.6567,3.8927;-1.1444,7.5573,2.7387;-2.3375,3.3589,5.9402;1.1386,5.9603,1.9276;-1.6545,1.8691,3.6738;.9278,1.6566,5.3628;-2.0679,7.7721,2.4864;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 11 11 -3.03003074 0.00085478 0.00100000 T 0.00021031 0.00066667 T 0.00085478 0.00021031 0.01273604 0.01000000 F 0.00602918 0.00666667 T Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5273,5.8091,2.3872;-1.0695,3.0433,4.798;.375,2.3523,5.7953;-1.3924,5.123,1.0566;-.6435,4.6585,3.8941;-1.1371,7.5592,2.7397;-2.3446,3.3529,5.9297;1.1343,5.9514,1.917;-1.6427,1.868,3.6665;.9303,1.6624,5.3725;-2.062,7.7769,2.4953;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 12 12 -3.02998872 0.00039512 0.00100000 T 0.00013635 0.00066667 T 0.00039512 0.00013635 0.04536302 0.01000000 F 0.02194570 0.00666667 F Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5357,5.8056,2.3794;-1.0646,3.0385,4.7877;.3622,2.3649,5.8222;-1.4378,5.133,1.0668;-.6409,4.6592,3.8911;-1.1108,7.5644,2.7492;-2.3672,3.3358,5.8909;1.1181,5.9227,1.8766;-1.6004,1.8561,3.6455;.9376,1.6836,5.4126;-2.0399,7.7931,2.5302;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 13 13 -3.02981924 0.00125629 0.00100000 F 0.00040120 0.00066667 T 0.00125629 0.00040120 0.00380297 0.01000000 T 0.00145366 0.00666667 T Cartesian 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5352,5.806,2.3812;-1.0654,3.039,4.7883;.3623,2.3653,5.8213;-1.4386,5.1308,1.0706;-.6406,4.6603,3.8932;-1.1099,7.5655,2.7465;-2.3699,3.3338,5.8897;1.118,5.9206,1.8754;-1.5991,1.8574,3.6441;.9386,1.685,5.4111;-2.0396,7.7933,2.5306;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 14 14 CONVERGED -3.02980293 0.00042124 0.00100000 T 0.00016663 0.00066667 T 0.00042124 0.00016663 0.00339746 0.01000000 T 0.00177503 0.00666667 T NOSYM 0 W W O O O O O O O H H 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 969.4374 7178.5426 7207.0660 1 NOSYM 298.15 44.405 32.284 29.104 105.794 0.889 0.889 29.883 31.661 2.981 2.981 29.068 35.029 926.41 163.06 1139.35 1.085765 -74.092 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-0.038 -0.027 -0.149 -0.037 -0.033 0.109 -0.081 -0.040 33.943 9.178 3.341 -0.00384362 0.00095221 0.01125062 15.340838 17.259143 39.634556 1.000000 298.150000 969.4374 7178.5426 7207.0660 1 NOSYM 298.15 44.405 32.284 38.191 114.880 0.889 0.889 31.078 32.856 2.981 2.981 33.008 38.969 479.67579999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nWWOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5352,5.806,2.3812;-1.0654,3.039,4.7883;.3623,2.3653,5.8213;-1.4386,5.1308,1.0706;-.6406,4.6603,3.8932;-1.1099,7.5655,2.7465;-2.3699,3.3338,5.8897;1.118,5.9206,1.8754;-1.5991,1.8574,3.6441;.9386,1.685,5.4111;-2.0396,7.7933,2.5306;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -9.428 -9.042 -8.853 -8.745 -8.470 -8.411 -8.202 -8.025 -7.554 -7.550 -3.152 -3.087 -2.387 -2.232 -2.015 -1.296 -1.016 -0.659 -0.595 -0.326 A A A A A A A A A A A A A A A A A A A A 0.00000000011274 0.00009205515845 0.00010134903989 1 2 3 4 5 6 7 8 9 10 11 74 74 8 8 8 8 8 8 8 1 1 -0.535156 5.805971 2.381225 -1.065439 3.038999 4.788282 0.362309 2.365257 5.821299 -1.438605 5.130826 1.070586 -0.640556 4.660285 3.893163 -1.109902 7.565548 2.746538 -2.369935 3.333781 5.889693 1.117977 5.920582 1.875448 -1.599085 1.857436 3.644139 0.938566 1.685018 5.411091 -2.039627 7.793330 2.530602 1 3 -3 -0.535156 5.805971 2.381225 Rho 0.4361416E+07 3,-3 2 3 -3 -1.065439 3.038999 4.788282 Rho 0.4361416E+07 3,-3 3 3 -3 0.362309 2.365257 5.821299 Rho 0.3187143E+03 3,-3 4 3 -3 -1.438605 5.130826 1.070586 Rho 0.3193819E+03 3,-3 5 3 -3 -0.640556 4.660285 3.893163 Rho 0.3187480E+03 3,-3 6 3 -3 -1.109902 7.565548 2.746538 Rho 0.3187139E+03 3,-3 7 3 -3 -2.369935 3.333781 5.889693 Rho 0.3193675E+03 3,-3 8 3 -3 1.117977 5.920582 1.875448 Rho 0.3193671E+03 3,-3 9 3 -3 -1.599085 1.857436 3.644139 Rho 0.3193814E+03 3,-3 10 3 -3 0.938566 1.685018 5.411091 Rho 0.4523873E+00 3,-3 11 3 -3 -2.039627 7.793330 2.530602 Rho 0.4524670E+00 3,-3 12 3 -1 -1.357344 2.397829 4.168453 Rho 0.2492191E+00 |GRAD(Rho)| 0.8849753E-15 GRAD(Rho)x 0.2657108E-15 GRAD(Rho)y 0.7045146E-15 GRAD(Rho)z 0.4650143E-15 Laplacian 0.8962374E+00 (-1/4)Del**2(Rho)) -0.2240593E+00 Diamond 0.3342591E+01 Metallicity 0.7588552E+01 Ellipticity 0.1325899E-01 Gb(Abramov) 0.4327539E+00 Vb(Abramov) -0.6414485E+00 Hb(Abramov) -0.2086946E+00 Ex_ueg -0.1158315E+00 Ec_ueg -0.1507873E-01 Delta_ex -0.1094875E+00 Delta_ec 0.1980895E-01 Delta_et -0.2757636E+00 Pxc 0.7681784E+01 Qxc -0.5527171E+01 3,-1 13 3 -1 -0.298867 2.661484 5.316288 Rho 0.1643577E+00 |GRAD(Rho)| 0.4219010E-15 GRAD(Rho)x 0.3318472E-15 GRAD(Rho)y 0.1549054E-16 GRAD(Rho)z 0.2600730E-15 Laplacian 0.6339092E+00 (-1/4)Del**2(Rho)) -0.1584773E+00 Diamond 0.1459846E+01 Metallicity 0.5360883E+01 Ellipticity 0.1064107E+00 Gb(Abramov) 0.2472479E+00 Vb(Abramov) -0.3360185E+00 Hb(Abramov) -0.8877060E-01 Ex_ueg -0.6649238E-01 Ec_ueg -0.9368863E-02 Delta_ex -0.6986304E-01 Delta_ec 0.1612965E-01 Delta_et -0.2183881E+00 Pxc 0.7097167E+01 Qxc -0.4331342E+01 3,-1 14 3 -1 -0.842858 3.898790 4.302038 Rho 0.1512626E+00 |GRAD(Rho)| 0.8872383E-12 GRAD(Rho)x -0.1852654E-12 GRAD(Rho)y -0.7437959E-12 GRAD(Rho)z 0.4468066E-12 Laplacian 0.6528280E+00 (-1/4)Del**2(Rho)) -0.1632070E+00 Diamond 0.1346282E+01 Metallicity 0.4532806E+01 Ellipticity 0.1474858E-01 Gb(Abramov) 0.2321023E+00 Vb(Abramov) -0.3009976E+00 Hb(Abramov) -0.6889528E-01 Ex_ueg -0.5952425E-01 Ec_ueg -0.8524390E-02 Delta_ex -0.7035017E-01 Delta_ec 0.1670407E-01 Delta_et -0.2230304E+00 Pxc 0.6982817E+01 Qxc -0.4211559E+01 3,-1 15 3 -1 0.808416 1.836433 5.499001 Rho 0.3295008E+00 |GRAD(Rho)| 0.1243352E-14 GRAD(Rho)x -0.4981901E-15 GRAD(Rho)y 0.8535174E-15 GRAD(Rho)z -0.7544789E-15 Laplacian -0.1761472E+01 (-1/4)Del**2(Rho)) 0.4403680E+00 Diamond 0.6341229E+01 Metallicity -0.6149383E+01 Ellipticity 0.2464658E-02 Gb(Abramov) 0.1577533E+00 Vb(Abramov) -0.7558745E+00 Hb(Abramov) -0.5981212E+00 Ex_ueg -0.1680842E+00 Ec_ueg -0.2084620E-01 Delta_ex 0.1775587E+00 Delta_ec 0.6124096E-01 Delta_et -0.1472086E+01 Pxc 0.8063063E+01 Qxc 0.2899346E+01 3,-1 16 3 -1 -1.774556 3.197233 5.384549 Rho 0.2472883E+00 |GRAD(Rho)| 0.8241660E-15 GRAD(Rho)x -0.7899497E-15 GRAD(Rho)y 0.5393906E-17 GRAD(Rho)z 0.2349466E-15 Laplacian 0.8798051E+00 (-1/4)Del**2(Rho)) -0.2199513E+00 Diamond 0.3234828E+01 Metallicity 0.7630726E+01 Ellipticity 0.1523208E-01 Gb(Abramov) 0.4263655E+00 Vb(Abramov) -0.6327797E+00 Hb(Abramov) -0.2064142E+00 Ex_ueg -0.1146365E+00 Ec_ueg -0.1494438E-01 Delta_ex -0.1071802E+00 Delta_ec 0.1934595E-01 Delta_et -0.2685970E+00 Pxc 0.7670877E+01 Qxc -0.5540186E+01 3,-1 17 3 -1 -1.833594 7.739072 2.577381 Rho 0.3295726E+00 |GRAD(Rho)| 0.4728613E-13 GRAD(Rho)x 0.1502422E-13 GRAD(Rho)y -0.4052661E-13 GRAD(Rho)z -0.1917928E-13 Laplacian -0.1762063E+01 (-1/4)Del**2(Rho)) 0.4405157E+00 Diamond 0.6344900E+01 Metallicity -0.6149555E+01 Ellipticity 0.2477041E-02 Gb(Abramov) 0.1578188E+00 Vb(Abramov) -0.7561532E+00 Hb(Abramov) -0.5983344E+00 Ex_ueg -0.1681331E+00 Ec_ueg -0.2085152E-01 Delta_ex 0.1776338E+00 Delta_ec 0.6126082E-01 Delta_et -0.1472698E+01 Pxc 0.8063349E+01 Qxc 0.2899632E+01 3,-1 18 3 -1 -0.595630 5.187567 3.180594 Rho 0.1513383E+00 |GRAD(Rho)| 0.3634253E-15 GRAD(Rho)x 0.4360356E-16 GRAD(Rho)y 0.2875304E-15 GRAD(Rho)z -0.2179517E-15 Laplacian 0.6530345E+00 (-1/4)Del**2(Rho)) -0.1632586E+00 Diamond 0.1347487E+01 Metallicity 0.4535150E+01 Ellipticity 0.1426637E-01 Gb(Abramov) 0.2322395E+00 Vb(Abramov) -0.3012203E+00 Hb(Abramov) -0.6898086E-01 Ex_ueg -0.5956394E-01 Ec_ueg -0.8529238E-02 Delta_ex -0.7038077E-01 Delta_ec 0.1670675E-01 Delta_et -0.2230806E+00 Pxc 0.6983501E+01 Qxc -0.4212715E+01 3,-1 19 3 -1 -1.023283 5.439289 1.668662 Rho 0.2492365E+00 |GRAD(Rho)| 0.7909303E-15 GRAD(Rho)x -0.5280065E-15 GRAD(Rho)y 0.1772671E-16 GRAD(Rho)z -0.5886134E-15 Laplacian 0.8962033E+00 (-1/4)Del**2(Rho)) -0.2240508E+00 Diamond 0.3342822E+01 Metallicity 0.7589722E+01 Ellipticity 0.1347158E-01 Gb(Abramov) 0.4327811E+00 Vb(Abramov) -0.6415115E+00 Hb(Abramov) -0.2087303E+00 Ex_ueg -0.1158423E+00 Ec_ueg -0.1507994E-01 Delta_ex -0.1094857E+00 Delta_ec 0.1980849E-01 Delta_et -0.2757610E+00 Pxc 0.7681881E+01 Qxc -0.5527211E+01 3,-1 20 3 -1 0.361051 5.867182 2.104614 Rho 0.2472816E+00 |GRAD(Rho)| 0.1417001E-14 GRAD(Rho)x 0.1391140E-14 GRAD(Rho)y -0.1385068E-16 GRAD(Rho)z -0.2691261E-15 Laplacian 0.8798912E+00 (-1/4)Del**2(Rho)) -0.2199728E+00 Diamond 0.3235557E+01 Metallicity 0.7629638E+01 Ellipticity 0.1509982E-01 Gb(Abramov) 0.4263673E+00 Vb(Abramov) -0.6327619E+00 Hb(Abramov) -0.2063945E+00 Ex_ueg -0.1146324E+00 Ec_ueg -0.1494392E-01 Delta_ex -0.1071926E+00 Delta_ec 0.1935272E-01 Delta_et -0.2687123E+00 Pxc 0.7670840E+01 Qxc -0.5538888E+01 3,-1 21 3 -1 -0.867311 6.736274 2.563530 Rho 0.1643358E+00 |GRAD(Rho)| 0.3099676E-15 GRAD(Rho)x -0.9547755E-16 GRAD(Rho)y 0.2930327E-15 GRAD(Rho)z 0.3310205E-16 Laplacian 0.6336275E+00 (-1/4)Del**2(Rho)) -0.1584069E+00 Diamond 0.1458868E+01 Metallicity 0.5362072E+01 Ellipticity 0.1065796E+00 Gb(Abramov) 0.2471694E+00 Vb(Abramov) -0.3359320E+00 Hb(Abramov) -0.8876256E-01 Ex_ueg -0.6648054E-01 Ec_ueg -0.9367439E-02 Delta_ex -0.6982885E-01 Delta_ec 0.1612153E-01 Delta_et -0.2182706E+00 Pxc 0.7096982E+01 Qxc -0.4331403E+01 3,-1 1 2 3 4 5 6 7 8 9 10 19 18 21 20 13 14 16 12 15 17 1 1 1 1 2 2 2 2 3 6 4 5 6 8 3 5 7 9 10 11 1.729108 1.899911 1.886770 1.732569 1.886668 1.900088 1.732546 1.729142 0.981360 0.981276 1.729171 1.900074 1.888008 1.732640 1.887911 1.900247 1.732619 1.729205 0.981589 0.981505 21 23 23 21 23 23 21 21 17 17 1 2 3 4 5 6 7 8 9 10 11 W W O O O O O O O H H 2.4576 2.4577 -0.7584 -0.7642 -1.0291 -0.7586 -0.7667 -0.7671 -0.7648 0.3468 0.3467 2.0869 2.0869 1.8881 1.9734 1.9313 1.8880 1.9726 1.9726 1.9733 0.5605 0.5605 6.1091 6.1089 4.8371 4.7525 5.0688 4.8374 4.7566 4.7570 4.7531 0.0927 0.0928 3.3208 3.3209 0.0332 0.0384 0.0290 0.0331 0.0375 0.0375 0.0384 0.0000 0.0000 14.0256 14.0256 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 W W O O O O O O O H H 2.452961 2.453119 -0.535769 -0.788461 -0.953298 -0.535792 -0.794997 -0.795548 -0.788836 0.143356 0.143266 1.950014 1.950041 -0.701178 -0.669873 -0.694915 -0.701234 -0.661838 -0.662678 -0.670136 0.430810 0.430987 2.571960 0.925387 -0.470852 -0.826461 -0.603408 -0.808577 -0.405066 -0.824584 -0.402483 0.448707 0.395377 1.13566452 1.53193974 1.87037729 2.67112045 -10.77692081 -18.52327105 14.88551632 18.60896019 12.68229681 -7.83203938 -65.4091 72.6679 -23.3788 -65.0601 -1.2651 -82.4451 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 0 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Sep07-2020 17:22:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 17:22:05 Nodes: 1 Procs: 1 Sep07-2020 17:22:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep07-2020 17:22:08 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -3.02701024 -3.02775229 -3.02828584 -3.02855928 -3.02910907 -3.02974568 -3.02964293 -3.02970122 -3.02981001 -3.02990644 -3.03003074 -3.02998872 -3.02981924 -3.02980293 GEOMETRY CONVERGED