ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:25:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.39 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 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:25:43 Hydrogen (TZP) 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 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 0 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:25:43 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 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 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 0 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Mar07-2024 15:25:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:25:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7015;1.1662,1.1662,.4648;1.1662,-1.1662,-1.8677;-1.1662,-1.1662,.4648;-1.1662,1.1662,-1.8677;1.991,-.711,-2.0525;-1.991,.711,-2.0525;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV: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.W ADF 2019 Mar07-2024 15:25:44 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar07-2024 15:25:43 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar07-2024 15:25:42 1 1 Hydrogen TZP 1 1 -1.65932987 0.17880221 0.00100000 F 0.10316255 0.00066667 F 0.17880221 0.10316255 0.11265581 0.01000000 F 0.06327023 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6971;1.06,1.0792,.3521;1.1105,-1.1428,-1.8077;-1.06,-1.0792,.3521;-1.1105,1.1428,-1.8077;1.9696,-.6957,-2.0021;-1.9696,.6957,-2.0021;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 2 2 -1.75496081 0.11849701 0.00100000 F 0.05817276 0.00066667 F 0.11849701 0.05817276 0.17056474 0.01000000 F 0.08412970 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6932;.8894,.9604,.2162;1.0743,-1.1082,-1.7317;-.8894,-.9604,.2162;-1.0743,1.1082,-1.7317;1.9456,-.7152,-1.9441;-1.9456,.7152,-1.9441;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 3 3 -1.72484755 0.39422375 0.00100000 F 0.15075241 0.00066667 F 0.39422375 0.15075241 0.05982388 0.01000000 F 0.03138804 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7281;.8835,1.0202,.2446;1.0959,-1.1093,-1.7333;-.8835,-1.0202,.2446;-1.0959,1.1093,-1.7333;1.9852,-.7717,-1.9533;-1.9852,.7717,-1.9533;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 4 -1.76377524 0.12750945 0.00100000 F 0.06098813 0.00066667 F 0.12750945 0.06098813 0.05183939 0.01000000 F 0.02885396 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6986;.9354,1.0516,.2787;1.1218,-1.1066,-1.7423;-.9354,-1.0516,.2787;-1.1218,1.1066,-1.7423;2.0151,-.7867,-1.9932;-2.0151,.7867,-1.9932;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 5 5 -1.77642121 0.05117486 0.00100000 F 0.01755576 0.00066667 F 0.05117486 0.01755576 0.02354214 0.01000000 F 0.00875427 0.00666667 F Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7061;.9316,1.0526,.3022;1.1218,-1.1086,-1.7524;-.9316,-1.0526,.3022;-1.1218,1.1086,-1.7524;2.0125,-.7869,-2.0029;-2.0125,.7869,-2.0029;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 6 6 -1.77744807 0.00771846 0.00100000 F 0.00315305 0.00066667 F 0.00771846 0.00315305 0.00605053 0.01000000 T 0.00346287 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7049;.9374,1.0557,.3017;1.118,-1.1095,-1.7545;-.9374,-1.0557,.3017;-1.118,1.1095,-1.7545;2.0077,-.7809,-2.001;-2.0077,.7809,-2.001;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 7 7 -1.77748019 0.00148089 0.00100000 F 0.00072296 0.00066667 F 0.00148089 0.00072296 0.01114271 0.01000000 F 0.00519013 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7049;.9444,1.054,.3025;1.113,-1.1115,-1.7584;-.9444,-1.054,.3025;-1.113,1.1115,-1.7584;2.0004,-.7697,-1.9978;-2.0004,.7697,-1.9978;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 8 8 -1.77743050 0.00657483 0.00100000 F 0.00226854 0.00066667 F 0.00657483 0.00226854 0.00165835 0.01000000 T 0.00102153 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7049;.9431,1.0532,.3009;1.114,-1.1115,-1.7572;-.9431,-1.0532,.3009;-1.114,1.1115,-1.7572;2.0017,-.7711,-1.9973;-2.0017,.7711,-1.9973;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 9 9 -1.77745186 0.00204180 0.00100000 F 0.00071649 0.00066667 F 0.00204180 0.00071649 0.00282366 0.01000000 T 0.00145614 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7056;.9441,1.0511,.2996;1.1138,-1.1129,-1.7576;-.9441,-1.0511,.2996;-1.1138,1.1129,-1.7576;2.0006,-.7682,-1.9953;-2.0006,.7682,-1.9953;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 10 10 CONVERGED -1.77744194 0.00017353 0.00100000 T 0.00008921 0.00066667 T 0.00017353 0.00008921 0.00025089 0.01000000 T 0.00013835 0.00666667 T C(2) 0 W O O O O H H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 120.84 18.91 148.71 0.831651 132.242 148.321 176.954 210.575 234.121 259.271 311.992 648.735 667.433 737.138 739.247 913.459 966.821 3632.291 3636.830 W O O O O H H 0.000 -0.000 0.000 0.029 -0.043 0.015 0.013 0.065 -0.053 -0.029 0.043 0.015 -0.013 -0.065 -0.053 0.302 -0.245 0.582 -0.302 0.245 0.582 0.014 0.004 -0.000 -0.031 0.015 0.018 -0.064 -0.011 -0.059 -0.031 0.015 -0.018 -0.064 -0.011 0.059 0.241 -0.403 0.520 0.241 -0.403 -0.520 -0.000 0.000 0.058 0.006 0.042 0.021 -0.213 0.172 -0.328 -0.006 -0.042 0.021 0.213 -0.172 -0.328 -0.259 0.204 -0.453 0.259 -0.204 -0.453 -0.041 -0.031 0.000 0.073 0.000 -0.170 0.144 0.173 -0.012 0.073 0.000 0.170 0.144 0.173 0.012 0.317 0.115 0.548 0.317 0.115 -0.548 -0.044 0.068 0.000 0.296 -0.291 0.063 -0.047 -0.087 0.202 0.296 -0.291 -0.063 -0.047 -0.087 -0.202 0.080 -0.243 0.453 0.080 -0.243 -0.453 0.000 -0.000 -0.010 -0.227 0.132 0.060 -0.139 -0.129 -0.021 0.227 -0.132 0.060 0.139 0.129 -0.021 0.100 -0.551 0.278 -0.100 0.551 0.278 0.000 -0.000 0.055 0.171 0.310 -0.398 -0.062 -0.021 0.056 -0.171 -0.310 -0.398 0.062 0.021 0.056 0.099 -0.204 0.395 -0.099 0.204 0.395 0.038 -0.041 0.000 -0.016 -0.007 -0.015 -0.199 0.271 0.225 -0.016 -0.007 0.015 -0.199 0.271 -0.225 -0.064 -0.486 -0.306 -0.064 -0.486 0.306 0.000 -0.000 -0.037 0.020 0.005 0.024 -0.165 0.241 0.205 -0.020 -0.005 0.024 0.165 -0.241 0.205 -0.023 -0.529 -0.300 0.023 0.529 -0.300 0.013 -0.009 0.000 0.005 0.018 0.016 -0.069 0.001 0.024 0.005 0.018 -0.016 -0.069 0.001 -0.024 -0.175 0.560 0.387 -0.175 0.560 -0.387 -0.000 0.000 0.012 0.014 -0.001 -0.007 0.078 -0.010 -0.039 -0.014 0.001 -0.007 -0.078 0.010 -0.039 0.178 -0.548 -0.401 -0.178 0.548 -0.401 0.066 0.071 -0.000 -0.353 -0.393 -0.358 -0.020 -0.030 0.005 -0.353 -0.393 0.358 -0.020 -0.030 -0.005 -0.114 0.265 0.056 -0.114 0.265 -0.056 -0.000 -0.000 -0.066 0.369 0.413 0.419 0.046 -0.057 -0.044 -0.369 -0.413 0.419 -0.046 0.057 -0.044 0.039 0.070 0.042 -0.039 -0.070 0.042 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.040 -0.015 0.011 0.000 -0.000 0.000 -0.040 -0.015 -0.011 0.641 0.237 -0.176 0.641 0.237 0.176 -0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.040 -0.014 0.011 0.000 0.001 -0.000 0.040 0.014 0.011 0.641 0.237 -0.176 -0.641 -0.237 -0.176 132.242182 148.321395 176.953739 210.575386 234.121269 259.271310 311.992146 648.734690 667.432567 737.138018 739.247111 913.458663 966.820992 3632.291474 3636.829853 6037.449570 4900.375516 2.923928 32.374524 250.263128 109.814433 380.897863 2777.158871 1756.295615 161.687017 69.914031 1850.051956 424.254165 596.899508 140.644104 200.125115 182.184419 0.129689 1.708791 14.686415 7.136610 29.787240 451.591664 293.821168 29.874595 12.954840 423.595067 102.813527 543.450488 128.210202 1.000000 298.150000 486.4521 544.3113 565.0721 2 C(2 298.15 42.449 25.129 16.359 83.936 0.889 0.889 21.941 23.718 2.981 2.981 16.944 22.905 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7056;.9441,1.0511,.2996;1.1138,-1.1129,-1.7576;-.9441,-1.0511,.2996;-1.1138,1.1129,-1.7576;2.0006,-.7682,-1.9953;-2.0006,.7682,-1.9953;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 -35.208 -35.195 -25.292 -23.111 -13.208 -10.387 -10.147 -9.745 -8.668 -8.238 -2.592 -2.421 -1.066 -0.317 1.307 3.615 4.215 4.744 4.907 6.691 -35.205 -35.201 -35.184 -25.101 -22.811 -13.047 -10.334 -9.445 -8.547 -7.908 -7.440 -1.159 -0.540 0.372 4.196 4.682 5.041 6.260 7.797 11.742 12.783 A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B A B A B A B A B B A B A B A B A B A B A A B A B A B B A A B A B A B A A B A B A A B B A A B A B B B A B A B A A B A A B A B B A B A B A B A A A B A B B B A A B B A A A B B B A A B A B A B A A B B A B B A B A B A A B B A B A B A A B A B A B A B B A B B A B A B A B A A 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 18 20 19 21 22 20 21 23 24 22 25 23 24 25 26 26 27 27 28 29 28 30 31 29 32 30 31 33 32 34 33 35 34 36 37 38 35 39 36 37 38 40 41 39 40 42 43 44 41 42 43 45 46 44 47 45 48 46 49 50 47 48 51 49 50 52 51 53 52 54 55 53 54 56 55 57 56 58 59 57 60 58 61 59 62 60 61 63 62 63 64 64 65 65 66 66 67 68 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 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 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 -80.3361 -45.2612 -45.1492 -45.0836 -35.2380 -35.2158 -35.2081 -35.2048 -35.2011 -35.1945 -35.1836 -25.2924 -25.1012 -23.1107 -22.8108 -13.2084 -13.0474 -10.3872 -10.3337 -10.1469 -9.7452 -9.4452 -8.6675 -8.5470 -8.2382 -7.9083 -7.4396 -2.5920 -2.4208 -1.1592 -1.0656 -0.5396 -0.3173 0.3715 1.3075 3.6147 4.1962 4.2146 4.6816 4.7441 4.9074 5.0413 6.2599 6.6908 7.3586 7.7975 11.5962 11.7420 12.7828 12.9711 13.1321 14.2505 14.4800 14.9993 16.1711 17.4361 17.9269 18.0332 18.8381 20.7704 21.3000 22.4711 24.3840 24.9004 25.9161 26.1191 29.2590 29.6372 30.6797 30.7327 31.2068 31.5544 31.9295 32.8534 32.8682 33.6894 36.3048 36.5774 36.8468 37.4288 39.8450 41.6192 41.6765 42.7951 44.1162 45.4873 46.2135 47.6696 48.8844 50.6977 53.3411 55.6438 56.3292 57.6262 60.3760 64.4515 65.1785 67.4504 70.1636 70.3574 72.9734 77.0609 77.1479 80.3540 82.4887 83.5844 96.6283 113.8997 116.1348 116.6762 118.1646 123.9113 125.6121 127.8997 129.5793 133.1710 134.2285 142.1164 145.2724 145.6517 146.4518 149.0719 476.3392 477.6230 478.0836 480.2313 481.2643 484.1419 490.2940 912.1186 919.5668 943.1978 945.4615 82891.2702 0.00000000006190 0.00003458048314 0.00005363304723 1 2 3 4 5 6 7 74 8 8 8 8 1 1 0.000000 0.000000 -0.705577 0.944075 1.051126 0.299624 1.113806 -1.112942 -1.757644 -0.944075 -1.051126 0.299624 -1.113806 1.112942 -1.757644 2.000604 -0.768245 -1.995341 -2.000604 0.768245 -1.995341 1 3 -3 0.000000 0.000000 -0.705577 Rho 0.4361417E+07 3,-3 2 3 -3 0.944075 1.051126 0.299624 Rho 0.3193539E+03 3,-3 3 3 -3 1.113806 -1.112942 -1.757644 Rho 0.3187009E+03 3,-3 4 3 -3 -0.944075 -1.051126 0.299624 Rho 0.3193539E+03 3,-3 5 3 -3 -1.113806 1.112942 -1.757644 Rho 0.3187008E+03 3,-3 6 3 -3 2.000604 -0.768245 -1.995341 Rho 0.4544233E+00 3,-3 7 3 -3 -2.000604 0.768245 -1.995341 Rho 0.4544251E+00 3,-3 8 3 -1 -0.510800 -0.569003 -0.158465 Rho 0.2460310E+00 |GRAD(Rho)| 0.1996588E-15 GRAD(Rho)x -0.1266890E-15 GRAD(Rho)y 0.1404584E-15 GRAD(Rho)z 0.6391372E-16 Laplacian 0.8839421E+00 (-1/4)Del**2(Rho)) -0.2209855E+00 Diamond 0.3235237E+01 Metallicity 0.7530766E+01 Ellipticity 0.1638156E-01 Gb(Abramov) 0.4246887E+00 Vb(Abramov) -0.6283919E+00 Hb(Abramov) -0.2037032E+00 Ex_ueg -0.1138601E+00 Ec_ueg -0.1485702E-01 Delta_ex -0.1075667E+00 Delta_ec 0.1951336E-01 Delta_et -0.2710938E+00 Pxc 0.7663726E+01 Qxc -0.5512466E+01 3,-1 9 3 -1 -0.613567 0.571626 -1.263950 Rho 0.1612836E+00 |GRAD(Rho)| 0.1525468E-15 GRAD(Rho)x 0.3455894E-16 GRAD(Rho)y -0.1446597E-15 GRAD(Rho)z 0.3390842E-16 Laplacian 0.6252974E+00 (-1/4)Del**2(Rho)) -0.1563243E+00 Diamond 0.1406630E+01 Metallicity 0.5266354E+01 Ellipticity 0.1040676E+00 Gb(Abramov) 0.2414261E+00 Vb(Abramov) -0.3265279E+00 Hb(Abramov) -0.8510177E-01 Ex_ueg -0.6483933E-01 Ec_ueg -0.9169694E-02 Delta_ex -0.6858309E-01 Delta_ec 0.1596856E-01 Delta_et -0.2156271E+00 Pxc 0.7071046E+01 Qxc -0.4294883E+01 3,-1 10 3 -1 -1.802074 0.841914 -1.940595 Rho 0.3302904E+00 |GRAD(Rho)| 0.2561288E-15 GRAD(Rho)x -0.7972274E-16 GRAD(Rho)y -0.9408164E-16 GRAD(Rho)z 0.2244881E-15 Laplacian -0.1752916E+01 (-1/4)Del**2(Rho)) 0.4382290E+00 Diamond 0.6341137E+01 Metallicity -0.6204099E+01 Ellipticity 0.1903609E-02 Gb(Abramov) 0.1609834E+00 Vb(Abramov) -0.7601957E+00 Hb(Abramov) -0.5992123E+00 Ex_ueg -0.1686215E+00 Ec_ueg -0.2090471E-01 Delta_ex 0.1768182E+00 Delta_ec 0.6102193E-01 Delta_et -0.1467967E+01 Pxc 0.8066198E+01 Qxc 0.2897618E+01 3,-1 11 3 -1 0.613567 -0.571626 -1.263950 Rho 0.1612836E+00 |GRAD(Rho)| 0.2390680E-12 GRAD(Rho)x -0.1580250E-12 GRAD(Rho)y 0.1224017E-12 GRAD(Rho)z 0.1311466E-12 Laplacian 0.6252973E+00 (-1/4)Del**2(Rho)) -0.1563243E+00 Diamond 0.1406630E+01 Metallicity 0.5266354E+01 Ellipticity 0.1040676E+00 Gb(Abramov) 0.2414261E+00 Vb(Abramov) -0.3265279E+00 Hb(Abramov) -0.8510178E-01 Ex_ueg -0.6483933E-01 Ec_ueg -0.9169694E-02 Delta_ex -0.6858309E-01 Delta_ec 0.1596856E-01 Delta_et -0.2156271E+00 Pxc 0.7071046E+01 Qxc -0.4294883E+01 3,-1 12 3 -1 1.802074 -0.841914 -1.940595 Rho 0.3302904E+00 |GRAD(Rho)| 0.6521219E-15 GRAD(Rho)x 0.7224175E-16 GRAD(Rho)y -0.5583775E-15 GRAD(Rho)z 0.3290270E-15 Laplacian -0.1752916E+01 (-1/4)Del**2(Rho)) 0.4382290E+00 Diamond 0.6341137E+01 Metallicity -0.6204099E+01 Ellipticity 0.1903609E-02 Gb(Abramov) 0.1609834E+00 Vb(Abramov) -0.7601957E+00 Hb(Abramov) -0.5992123E+00 Ex_ueg -0.1686215E+00 Ec_ueg -0.2090471E-01 Delta_ex 0.1768182E+00 Delta_ec 0.6102193E-01 Delta_et -0.1467967E+01 Pxc 0.8066198E+01 Qxc 0.2897618E+01 3,-1 13 3 -1 0.510800 0.569003 -0.158465 Rho 0.2460310E+00 |GRAD(Rho)| 0.3828092E-15 GRAD(Rho)x -0.1367179E-15 GRAD(Rho)y -0.1163349E-15 GRAD(Rho)z -0.3381084E-15 Laplacian 0.8839421E+00 (-1/4)Del**2(Rho)) -0.2209855E+00 Diamond 0.3235237E+01 Metallicity 0.7530766E+01 Ellipticity 0.1638156E-01 Gb(Abramov) 0.4246887E+00 Vb(Abramov) -0.6283919E+00 Hb(Abramov) -0.2037032E+00 Ex_ueg -0.1138601E+00 Ec_ueg -0.1485702E-01 Delta_ex -0.1075667E+00 Delta_ec 0.1951336E-01 Delta_et -0.2710938E+00 Pxc 0.7663726E+01 Qxc -0.5512466E+01 3,-1 1 2 3 4 5 6 13 11 8 9 12 10 1 1 1 1 3 5 2 3 4 5 6 7 1.733946 1.893687 1.733946 1.893687 0.980677 0.980677 1.734013 1.894898 1.734011 1.894895 0.980888 0.980886 21 23 21 23 18 17 1 2 3 4 5 6 7 W O O O O H H 2.4084 -0.7813 -0.7720 -0.7813 -0.7720 0.3491 0.3491 2.1097 1.9704 1.8877 1.9704 1.8877 0.5583 0.5583 6.1232 4.7737 4.8516 4.7737 4.8516 0.0926 0.0926 3.3334 0.0372 0.0327 0.0372 0.0327 0.0000 0.0000 14.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 W O O O O H H 2.441727 -0.808536 -0.549813 -0.808536 -0.549813 0.137486 0.137486 1.924594 -0.678381 -0.715133 -0.678381 -0.715133 0.431217 0.431217 0.819771 -0.361122 -0.458223 -0.361122 -0.458223 0.409460 0.409460 -0.00000000 -0.00000000 -4.66641883 4.66641883 7.33209949 -4.37888264 0.00000000 -10.31517356 0.00000000 2.98307407 -35.9751 42.4208 -15.4158 -38.6064 -0.7902 -48.3667 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 Mar07-2024 15:25:42 Nodes: 1 Procs: 1 0 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 15:25:43 Nodes: 1 Procs: 1 Mar07-2024 15:25:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 15:25:46 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -1.65932987 -1.75496081 -1.72484755 -1.76377524 -1.77642121 -1.77744807 -1.77748019 -1.77743050 -1.77745186 -1.77744194 GEOMETRY CONVERGED