ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 19:20:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 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 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 19:20:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.03 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 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 0 Sep13-2020 19:20:35 Nodes: 1 Procs: 1 Sep13-2020 19:20:35 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 19:20:36 Hydrogen (TZP) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.01 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 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 0 Sep13-2020 19:20:35 Nodes: 1 Procs: 1 Sep13-2020 19:20:35 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep13-2020 19:20:36 Nodes: 1 Procs: 1 Sep13-2020 19:20:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 19:20:37 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2995,-.578,1.2667;3.5259,-1.1117,.9763;-.3885,-1.5403,-1.6517;1.9354,-.5043,.5357;-1.508,1.3749,1.0713;-1.9212,-1.407,-.4178;-2.3758,-1.1035,2.5509;1.2689,-1.8413,-.6286;.5062,-1.1353,1.8076;-.6617,-2.9619,-2.6412;-.3067,-.0095,-2.882;2.171,1.1011,-.569;1.2386,1.2441,-.747;-.589,1.3559,1.3483;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 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.V ADF 2019 Sep13-2020 19:20:35 1 1 Vanadium TZP 2p t21.O ADF 2019 Sep13-2020 19:20:36 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep13-2020 19:20:34 1 1 Hydrogen TZP 1 1 -3.75106413 0.17623099 0.00100000 F 0.08646253 0.00066667 F 0.17623099 0.08646253 0.18572222 0.01000000 F 0.06629206 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2669,-.576,1.2689;3.3519,-1.0748,.9844;-.3577,-1.5343,-1.6516;1.8698,-.576,.4901;-1.4676,1.3122,1.0513;-1.7946,-1.3849,-.3724;-2.296,-1.0775,2.447;1.2857,-1.8327,-.702;.4788,-1.0592,1.7866;-.6336,-2.8609,-2.6007;-.27,-.0464,-2.6963;2.0802,1.0135,-.531;1.1495,1.2101,-.8145;-.5339,1.3702,1.3597;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 2 2 -3.88096355 0.13052668 0.00100000 F 0.04910728 0.00066667 F 0.13052668 0.04910728 0.30242845 0.01000000 F 0.10330575 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2196,-.5732,1.2705;3.1085,-1.0101,1.0221;-.3252,-1.5118,-1.6473;1.7572,-.6721,.4016;-1.4215,1.2098,1.049;-1.6012,-1.3531,-.2825;-2.197,-1.0834,2.3421;1.3167,-1.8059,-.8238;.4425,-.912,1.7072;-.6385,-2.7174,-2.6014;-.2323,-.1525,-2.3939;1.9354,.929,-.3876;1.179,1.1089,-1.003;-.5084,1.4269,1.3666;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 3 3 -3.91998249 0.16667737 0.00100000 F 0.06705809 0.00066667 F 0.16667737 0.06705809 0.10899885 0.01000000 F 0.03968022 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2331,-.5687,1.2736;3.2175,-1.0669,1.0394;-.3441,-1.5282,-1.6469;1.7954,-.6701,.416;-1.4777,1.2262,1.0376;-1.6255,-1.3885,-.2739;-2.2343,-1.1086,2.4133;1.3254,-1.8127,-.8271;.4666,-.8809,1.7271;-.6765,-2.7705,-2.647;-.2705,-.0884,-2.4862;1.9856,.9581,-.3585;1.234,1.1264,-.9836;-.567,1.4559,1.3355;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 4 4 -3.94625701 0.02914612 0.00100000 F 0.01294818 0.00066667 F 0.02914612 0.01294818 0.05759737 0.01000000 F 0.02584727 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2296,-.5626,1.2742;3.2241,-1.0763,1.0512;-.3376,-1.5229,-1.6435;1.7965,-.6935,.4109;-1.5007,1.2139,1.046;-1.5885,-1.3879,-.254;-2.2225,-1.1301,2.4215;1.3383,-1.8216,-.8397;.4757,-.8251,1.7092;-.6994,-2.7362,-2.6798;-.2406,-.0798,-2.4312;1.9333,.9364,-.3307;1.2464,1.0688,-1.0332;-.5997,1.5001,1.3187;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 5 5 -3.95096458 0.02602921 0.00100000 F 0.00801193 0.00066667 F 0.02602921 0.00801193 0.12840891 0.01000000 F 0.04660592 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2287,-.553,1.2791;3.2515,-1.0886,1.065;-.3196,-1.5065,-1.6343;1.8151,-.7258,.4195;-1.5515,1.2047,1.0779;-1.5454,-1.3859,-.2352;-2.195,-1.1673,2.4309;1.3529,-1.856,-.8278;.4952,-.7462,1.6893;-.7237,-2.6532,-2.7337;-.16,-.0394,-2.3415;1.8525,.8814,-.3488;1.2212,.9404,-1.1096;-.6687,1.5784,1.2887;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 6 6 -3.95413713 0.02058931 0.00100000 F 0.00752918 0.00066667 F 0.02058931 0.00752918 0.08183807 0.01000000 F 0.03270487 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2288,-.5482,1.2864;3.2692,-1.0934,1.0735;-.3075,-1.4946,-1.6268;1.8297,-.7461,.4226;-1.5988,1.2017,1.1096;-1.528,-1.3917,-.2279;-2.1684,-1.1943,2.4395;1.3533,-1.893,-.8108;.5093,-.6988,1.6812;-.7342,-2.5878,-2.7675;-.0994,-.0043,-2.2836;1.8387,.8399,-.3888;1.1909,.8585,-1.1433;-.7303,1.635,1.2555;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 7 7 -3.95564869 0.01775758 0.00100000 F 0.00668416 0.00066667 F 0.01775758 0.00668416 0.16856757 0.01000000 F 0.06087133 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2279,-.5415,1.3032;3.289,-1.1283,1.0814;-.2985,-1.4805,-1.6136;1.8564,-.7769,.4188;-1.7129,1.1896,1.1746;-1.5076,-1.4223,-.2117;-2.0942,-1.248,2.4665;1.3377,-1.9578,-.7865;.5354,-.6098,1.6634;-.7612,-2.4755,-2.8171;-.0252,.0518,-2.1897;1.9136,.777,-.4567;1.1898,.7608,-1.1603;-.8988,1.7446,1.1473;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 8 8 -3.95799802 0.01448731 0.00100000 F 0.00507939 0.00066667 F 0.01448731 0.00507939 0.18012420 0.01000000 F 0.05906904 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2263,-.543,1.3191;3.2715,-1.1938,1.0995;-.3237,-1.4793,-1.6073;1.8743,-.7823,.405;-1.8144,1.1643,1.2163;-1.5075,-1.4638,-.1852;-2.0238,-1.2825,2.5042;1.3191,-1.9594,-.8031;.547,-.554,1.6411;-.8029,-2.4442,-2.8255;-.0805,.0782,-2.1571;2.0937,.7617,-.4631;1.3461,.7853,-1.1561;-1.077,1.796,1.0318;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 9 9 -3.95923868 0.02182553 0.00100000 F 0.00791230 0.00066667 F 0.02182553 0.00791230 0.19200071 0.01000000 F 0.05465551 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2229,-.538,1.3404;3.2588,-1.2362,1.1056;-.3165,-1.4516,-1.5858;1.8879,-.7848,.3914;-1.8992,1.1431,1.276;-1.5004,-1.4699,-.1641;-1.9683,-1.3131,2.5362;1.3046,-1.9804,-.7878;.5516,-.501,1.6164;-.8059,-2.3665,-2.8426;-.0366,.1249,-2.0587;2.205,.6939,-.5561;1.4065,.7325,-1.1886;-1.269,1.8302,.9373;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 10 10 -3.96053896 0.01407958 0.00100000 F 0.00636190 0.00066667 F 0.01407958 0.00636190 0.11432030 0.01000000 F 0.03137915 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2135,-.5329,1.3499;3.245,-1.2869,1.0896;-.3176,-1.4439,-1.5699;1.8933,-.7924,.3691;-1.9321,1.1314,1.2992;-1.5052,-1.4613,-.1478;-1.9309,-1.3118,2.5643;1.2944,-1.9918,-.7907;.5577,-.4833,1.5914;-.8114,-2.3459,-2.8401;-.0147,.13,-2.0122;2.2649,.6765,-.5719;1.449,.7732,-1.1636;-1.3833,1.8221,.8524;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 11 11 -3.96146268 0.01087939 0.00100000 F 0.00400799 0.00066667 F 0.01087939 0.00400799 0.07053147 0.01000000 F 0.02071980 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2078,-.5306,1.3562;3.2348,-1.3239,1.0804;-.3209,-1.4367,-1.5572;1.8977,-.7968,.3549;-1.9461,1.122,1.311;-1.5139,-1.4496,-.1351;-1.9094,-1.3056,2.5862;1.2898,-1.993,-.7959;.561,-.4787,1.5727;-.8132,-2.3365,-2.8336;-.0154,.1329,-1.9878;2.2969,.6767,-.5661;1.496,.8024,-1.1601;-1.4538,1.8005,.7939;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 12 12 -3.96201211 0.01150778 0.00100000 F 0.00370677 0.00066667 F 0.01150778 0.00370677 0.17244611 0.01000000 F 0.04424254 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1975,-.5232,1.3673;3.2232,-1.3846,1.0821;-.3312,-1.4182,-1.5361;1.9163,-.8088,.3378;-1.9782,1.1072,1.3351;-1.5281,-1.4407,-.1128;-1.8505,-1.2991,2.6244;1.2752,-2.0041,-.7966;.5768,-.4494,1.5381;-.8264,-2.2896,-2.8319;-.0217,.1548,-1.9385;2.3784,.6543,-.5732;1.5857,.8287,-1.155;-1.6263,1.7558,.679;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 13 13 -3.96256370 0.01391019 0.00100000 F 0.00464549 0.00066667 F 0.01391019 0.00464549 0.03660675 0.01000000 F 0.00953797 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.2012,-.5286,1.3662;3.2298,-1.3754,1.0894;-.3343,-1.4163,-1.5363;1.918,-.8095,.3449;-1.961,1.1071,1.3297;-1.5367,-1.439,-.1151;-1.8641,-1.2961,2.6226;1.2801,-1.9982,-.7976;.5772,-.462,1.5406;-.8236,-2.2942,-2.8282;-.0397,.157,-1.9509;2.3598,.6649,-.562;1.5808,.8289,-1.1647;-1.5897,1.7446,.6811;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 14 14 -3.96289751 0.00945694 0.00100000 F 0.00306427 0.00066667 F 0.00945694 0.00306427 0.08107179 0.01000000 F 0.02305070 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1999,-.5314,1.3702;3.2353,-1.3968,1.1024;-.3477,-1.4015,-1.5245;1.9324,-.8198,.348;-1.9399,1.1022,1.3338;-1.5586,-1.4378,-.1048;-1.8445,-1.2857,2.6416;1.2774,-1.996,-.7999;.591,-.4575,1.5236;-.832,-2.2659,-2.8233;-.0717,.1773,-1.9357;2.3843,.6623,-.5491;1.6195,.8443,-1.1626;-1.6499,1.6894,.6;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 15 15 -3.96334733 0.00533264 0.00100000 F 0.00148356 0.00066667 F 0.00533264 0.00148356 0.03212335 0.01000000 F 0.01032797 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1991,-.5355,1.3694;3.2412,-1.4017,1.0986;-.3541,-1.3987,-1.5227;1.9347,-.8218,.3515;-1.9194,1.1082,1.3268;-1.568,-1.4418,-.1036;-1.8493,-1.2783,2.6443;1.2783,-1.9884,-.8049;.5973,-.4645,1.5277;-.8371,-2.2681,-2.8175;-.0913,.1808,-1.9387;2.3843,.6679,-.5379;1.6155,.8635,-1.1413;-1.6373,1.6615,.5679;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 16 16 -3.96344226 0.00431199 0.00100000 F 0.00127164 0.00066667 F 0.00431199 0.00127164 0.04010963 0.01000000 F 0.01023595 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1972,-.5381,1.3711;3.2409,-1.4062,1.0983;-.3583,-1.3919,-1.5183;1.9346,-.8235,.3527;-1.9068,1.1136,1.3226;-1.571,-1.4499,-.0979;-1.8449,-1.273,2.6509;1.2775,-1.9833,-.8106;.6017,-.4629,1.529;-.8442,-2.2555,-2.8164;-.1008,.1922,-1.9204;2.3938,.6649,-.5348;1.6234,.8662,-1.1344;-1.653,1.6307,.5278;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 17 17 -3.96351305 0.00289252 0.00100000 F 0.00110117 0.00066667 F 0.00289252 0.00110117 0.02363931 0.01000000 F 0.00703553 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1951,-.5398,1.3716;3.2409,-1.4066,1.0935;-.3592,-1.3903,-1.5166;1.9319,-.8239,.3529;-1.8961,1.1176,1.313;-1.5665,-1.4593,-.0926;-1.8474,-1.266,2.6541;1.278,-1.98,-.8164;.6018,-.4668,1.5328;-.8493,-2.249,-2.8171;-.1042,.1972,-1.9066;2.3891,.6667,-.53;1.6137,.8692,-1.1231;-1.642,1.6141,.5041;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 18 18 -3.96355689 0.00325974 0.00100000 F 0.00096286 0.00066667 F 0.00325974 0.00096286 0.03880247 0.01000000 F 0.01182946 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1921,-.542,1.3733;3.2421,-1.4084,1.0868;-.3603,-1.3866,-1.5124;1.9303,-.8248,.3527;-1.8838,1.12,1.2912;-1.5578,-1.4779,-.0816;-1.849,-1.2521,2.6626;1.2771,-1.9776,-.8229;.6022,-.4726,1.5366;-.857,-2.23,-2.8208;-.1098,.2082,-1.8772;2.3829,.6691,-.5244;1.6002,.87,-1.1096;-1.6295,1.5879,.4653;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 19 19 -3.96360834 0.00434572 0.00100000 F 0.00114297 0.00066667 F 0.00434572 0.00114297 0.06455822 0.01000000 F 0.02080113 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.188,-.5462,1.3757;3.2459,-1.4119,1.0767;-.3643,-1.3811,-1.505;1.9303,-.8269,.3516;-1.8616,1.1201,1.2487;-1.5452,-1.5107,-.0625;-1.8545,-1.224,2.6777;1.2762,-1.9731,-.834;.6042,-.4872,1.542;-.8707,-2.1987,-2.8262;-.1277,.2257,-1.83;2.3724,.6766,-.5116;1.5795,.8779,-1.0841;-1.601,1.5426,.4008;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 20 20 -3.96366522 0.00479289 0.00100000 F 0.00144129 0.00066667 F 0.00479289 0.00144129 0.08051680 0.01000000 F 0.02871363 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1836,-.5527,1.3775;3.2529,-1.4146,1.0626;-.3714,-1.3749,-1.4953;1.9312,-.8282,.3506;-1.8311,1.1154,1.1854;-1.5293,-1.5568,-.0372;-1.8674,-1.1824,2.6951;1.276,-1.9645,-.8484;.6072,-.5126,1.551;-.8906,-2.1595,-2.8314;-.1605,.2469,-1.7681;2.3568,.6909,-.4917;1.5535,.8924,-1.0507;-1.5479,1.4837,.3203;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 21 21 -3.96373468 0.00535946 0.00100000 F 0.00200053 0.00066667 F 0.00535946 0.00200053 0.30995641 0.01000000 F 0.11699658 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1677,-.5721,1.371;3.2717,-1.428,1.0132;-.4075,-1.3421,-1.4566;1.9343,-.8293,.3458;-1.6974,1.079,.9175;-1.4581,-1.7307,.0616;-1.9039,-1.0007,2.7412;1.2694,-1.9212,-.907;.6184,-.6122,1.5763;-.9973,-2.0032,-2.829;-.3017,.3173,-1.5177;2.3127,.749,-.4022;1.4773,.9687,-.9048;-1.3546,1.2085,.0103;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 22 22 -3.96316622 0.02215831 0.00100000 F 0.00733175 0.00066667 F 0.02215831 0.00733175 0.17762944 0.01000000 F 0.06797348 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1787,-.5633,1.3781;3.2649,-1.4187,1.0306;-.3915,-1.3705,-1.4762;1.9299,-.8274,.3495;-1.7582,1.1078,1.0848;-1.5099,-1.6265,.003;-1.9034,-1.1066,2.7133;1.2766,-1.9405,-.8753;.6152,-.5734,1.5733;-.9274,-2.1108,-2.8287;-.2337,.2701,-1.6867;2.3262,.7258,-.4476;1.5165,.945,-.9864;-1.4308,1.3719,.1879;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 23 23 -3.96389857 0.00947711 0.00100000 F 0.00278537 0.00066667 F 0.00947711 0.00278537 0.05023527 0.01000000 F 0.01320234 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1762,-.5646,1.3802;3.2646,-1.4228,1.0231;-.3992,-1.3684,-1.4692;1.9297,-.8269,.3457;-1.7567,1.0998,1.0525;-1.5056,-1.643,.0153;-1.9059,-1.0898,2.719;1.2731,-1.9374,-.8804;.6191,-.5804,1.5761;-.9285,-2.0921,-2.8337;-.2488,.2784,-1.6365;2.3324,.728,-.4455;1.5227,.9539,-.9811;-1.4251,1.3484,.1541;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 24 24 -3.96409063 0.00829640 0.00100000 F 0.00235833 0.00066667 F 0.00829640 0.00235833 0.18485267 0.01000000 F 0.07178777 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1659,-.5741,1.3793;3.2696,-1.4342,.9806;-.4356,-1.3557,-1.436;1.9242,-.8234,.3385;-1.6783,1.068,.8869;-1.4824,-1.728,.0725;-1.9322,-.9784,2.738;1.2639,-1.9042,-.9145;.6342,-.6514,1.6009;-.9682,-2.0107,-2.8335;-.3544,.3076,-1.4664;2.321,.7643,-.3958;1.5091,1.0311,-.9002;-1.3095,1.1722,-.0307;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 25 25 -3.96401475 0.01272342 0.00100000 F 0.00364032 0.00066667 F 0.01272342 0.00364032 0.13616837 0.01000000 F 0.05218817 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1704,-.569,1.3842;3.2658,-1.4264,1.0058;-.4145,-1.3695,-1.4546;1.9261,-.8255,.3419;-1.7392,1.0879,1.003;-1.5114,-1.6627,.0299;-1.9154,-1.0607,2.7258;1.269,-1.9296,-.8875;.6289,-.6032,1.5903;-.9241,-2.0716,-2.8385;-.2901,.283,-1.5917;2.3314,.7383,-.434;1.5238,.9838,-.9603;-1.3843,1.3083,.1053;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 26 26 -3.96438687 0.00474242 0.00100000 F 0.00146399 0.00066667 F 0.00474242 0.00146399 0.01828893 0.01000000 F 0.00726070 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1673,-.5727,1.3829;3.2674,-1.4286,1.0059;-.4192,-1.3675,-1.4508;1.9289,-.8241,.3427;-1.7348,1.0817,.9862;-1.5184,-1.6658,.031;-1.9142,-1.0561,2.7262;1.2689,-1.9256,-.8878;.6334,-.6082,1.5915;-.9375,-2.0677,-2.8325;-.3038,.2861,-1.5824;2.3399,.7423,-.4272;1.5361,.9973,-.953;-1.3838,1.2919,.087;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 27 27 -3.96446934 0.00472017 0.00100000 F 0.00150820 0.00066667 F 0.00472017 0.00150820 0.03652001 0.01000000 F 0.01273102 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1633,-.5776,1.3812;3.2697,-1.4323,1.0009;-.428,-1.3656,-1.4422;1.9304,-.8228,.3436;-1.7167,1.0756,.9616;-1.5259,-1.6768,.0365;-1.9159,-1.041,2.7289;1.268,-1.9178,-.8911;.6384,-.6217,1.5961;-.9514,-2.0565,-2.8254;-.3266,.2898,-1.57;2.3429,.7515,-.4119;1.5459,1.0204,-.9391;-1.3718,1.2578,.0505;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 28 28 -3.96455215 0.00278236 0.00100000 F 0.00089009 0.00066667 F 0.00278236 0.00089009 0.04589548 0.01000000 F 0.01961080 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1595,-.5819,1.3786;3.2731,-1.4315,.9893;-.4381,-1.3639,-1.4333;1.9288,-.8213,.3432;-1.6895,1.0663,.917;-1.5256,-1.6992,.0482;-1.9225,-1.0106,2.7319;1.2662,-1.9081,-.8992;.6415,-.6445,1.6036;-.9649,-2.0384,-2.823;-.3563,.2955,-1.5333;2.3327,.7646,-.393;1.5359,1.0417,-.9151;-1.3262,1.2145,.0046;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 29 29 -3.96456270 0.00305751 0.00100000 F 0.00102872 0.00066667 F 0.00305751 0.00102872 0.02221343 0.01000000 F 0.00854558 0.00666667 F Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1604,-.5804,1.3792;3.2718,-1.4314,.9919;-.4344,-1.3665,-1.4356;1.9286,-.8221,.3426;-1.6986,1.0716,.9378;-1.5287,-1.6906,.0421;-1.9192,-1.0226,2.7305;1.2666,-1.9127,-.8958;.6397,-.635,1.6015;-.9536,-2.0467,-2.8254;-.3435,.2912,-1.5501;2.3334,.7595,-.4003;1.5355,1.0321,-.9241;-1.3414,1.2367,.0253;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 30 30 -3.96458900 0.00147234 0.00100000 F 0.00046641 0.00066667 T 0.00147234 0.00046641 0.00356496 0.01000000 T 0.00135785 0.00666667 T Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.16,-.5814,1.3777;3.2723,-1.4307,.9913;-.4347,-1.3669,-1.4342;1.9288,-.8219,.3422;-1.6956,1.0717,.9365;-1.5314,-1.6922,.0411;-1.9185,-1.0209,2.73;1.2668,-1.9121,-.8962;.6388,-.6358,1.601;-.9526,-2.0465,-2.8249;-.3441,.2911,-1.5469;2.3313,.7604,-.3993;1.5325,1.0314,-.9229;-1.3379,1.2368,.0241;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 31 31 -3.96459488 0.00107758 0.00100000 F 0.00027598 0.00066667 T 0.00107758 0.00027598 0.00845766 0.01000000 T 0.00272667 0.00666667 T Cartesian 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1603,-.5819,1.3758;3.2728,-1.4286,.9924;-.4333,-1.3678,-1.4334;1.9291,-.8219,.3418;-1.6962,1.0731,.9409;-1.5337,-1.6923,.0384;-1.9179,-1.0234,2.7278;1.2677,-1.9134,-.8956;.637,-.6333,1.5997;-.9491,-2.0474,-2.8248;-.3397,.2905,-1.5454;2.3287,.7592,-.4024;1.5276,1.025,-.926;-1.3371,1.2453,.0304;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 32 32 CONVERGED -3.96459753 0.00098808 0.00100000 T 0.00027721 0.00066667 T 0.00098808 0.00027721 0.00164544 0.01000000 T 0.00069818 0.00666667 T NOSYM -1 V O V V O O O O O O O O H H 50.94396300 15.99491400 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 924.23 232.22 1213.83 1.381467 44.680 72.840 93.650 141.872 154.221 167.044 168.937 179.925 198.631 200.849 223.796 251.362 258.558 259.070 274.224 283.359 299.323 344.429 490.147 527.174 567.298 572.889 593.052 647.237 694.551 699.214 730.424 765.754 826.750 829.864 915.650 960.889 1001.240 1026.216 3405.121 3414.326 V O V V O O O O O O O O H H 0.045 -0.018 0.023 0.116 0.117 -0.116 -0.015 -0.006 -0.038 -0.022 -0.012 0.047 0.405 0.060 -0.097 -0.011 0.055 -0.024 -0.143 0.144 -0.029 0.003 0.061 -0.032 0.024 -0.329 0.146 -0.007 -0.103 0.009 -0.056 -0.003 -0.139 -0.358 0.125 0.175 -0.405 -0.032 0.154 0.408 -0.115 -0.137 -0.019 0.022 0.027 0.045 0.158 -0.002 0.049 -0.004 -0.020 -0.033 -0.017 -0.006 -0.015 0.112 0.318 -0.080 0.179 -0.079 0.010 -0.167 -0.020 -0.039 -0.155 0.114 -0.028 -0.003 0.013 0.085 -0.020 -0.026 0.274 -0.024 -0.109 -0.219 -0.084 -0.222 -0.320 -0.329 -0.224 -0.063 0.374 0.368 -0.014 -0.011 -0.056 0.059 0.165 -0.075 0.040 -0.030 0.117 -0.028 -0.012 -0.054 0.030 -0.051 -0.226 -0.003 -0.162 0.032 -0.067 0.161 -0.032 -0.004 -0.176 0.038 -0.013 -0.077 -0.015 0.010 0.365 -0.058 0.191 0.016 0.514 -0.186 -0.042 -0.178 -0.331 -0.208 -0.068 0.177 -0.219 -0.214 -0.072 0.054 -0.088 -0.052 0.008 -0.021 0.015 -0.141 0.074 0.013 0.041 -0.116 0.091 0.220 0.282 -0.171 0.003 -0.021 0.037 0.005 -0.048 0.129 -0.020 -0.129 -0.073 -0.146 -0.187 -0.002 -0.044 0.030 0.053 -0.148 0.184 0.115 0.223 0.291 0.208 0.365 0.242 0.011 0.380 0.293 -0.034 -0.115 0.033 -0.108 0.034 0.051 -0.055 0.001 0.022 -0.028 0.122 -0.018 0.398 0.013 0.054 -0.152 -0.009 -0.035 -0.125 -0.014 0.023 -0.087 0.030 0.109 -0.027 -0.007 0.002 0.255 -0.021 -0.082 -0.121 0.006 0.048 0.288 -0.056 -0.271 0.375 0.096 -0.305 0.462 -0.146 0.037 0.156 0.013 -0.053 -0.303 0.001 0.223 -0.070 -0.115 -0.168 -0.191 0.015 0.023 0.157 0.052 0.078 0.132 -0.118 0.013 0.464 0.070 0.132 -0.158 -0.101 0.076 0.077 0.251 0.181 0.113 0.133 -0.374 0.003 -0.108 0.088 -0.147 0.091 0.203 -0.091 0.104 0.129 0.029 0.056 0.031 -0.052 0.053 0.070 0.051 -0.220 -0.316 -0.002 0.029 0.043 -0.010 -0.057 -0.041 -0.220 -0.016 0.006 -0.071 0.031 0.068 0.076 0.199 0.191 -0.039 0.025 -0.050 -0.025 -0.058 -0.043 0.689 -0.085 -0.153 -0.100 0.034 0.013 -0.127 0.009 0.045 -0.190 0.035 0.151 -0.288 -0.036 -0.024 -0.044 -0.073 0.210 -0.251 -0.067 -0.109 0.084 -0.002 -0.025 -0.143 0.084 -0.146 0.007 -0.168 -0.169 0.102 0.084 0.057 -0.136 0.101 0.239 0.041 -0.087 -0.111 -0.038 -0.003 0.008 -0.090 0.001 0.038 0.535 -0.038 -0.186 0.133 0.151 0.117 0.242 0.245 -0.002 0.148 -0.285 -0.136 -0.048 0.057 0.057 -0.155 -0.079 0.070 0.126 -0.016 -0.047 -0.091 -0.031 -0.007 0.072 0.154 0.240 0.407 -0.205 0.153 -0.216 0.084 -0.025 0.234 0.140 -0.336 -0.044 0.010 0.043 0.003 -0.003 -0.009 -0.176 0.008 0.068 -0.083 -0.141 -0.219 -0.119 -0.214 -0.209 0.068 0.273 0.268 -0.097 -0.062 0.016 -0.061 0.156 0.471 0.026 0.068 0.019 0.065 -0.081 -0.037 0.077 -0.043 -0.082 -0.154 0.039 -0.062 0.323 0.140 0.331 0.140 0.049 -0.204 -0.112 -0.132 -0.281 0.010 0.057 0.047 -0.057 0.066 -0.124 -0.136 -0.060 -0.067 -0.144 -0.280 -0.183 -0.023 -0.231 -0.165 -0.050 -0.006 0.099 0.271 0.280 -0.001 -0.065 -0.120 -0.162 0.102 -0.013 0.055 -0.190 -0.034 0.163 0.026 0.002 0.043 -0.169 0.324 0.149 0.003 0.008 0.061 -0.007 -0.174 0.022 -0.104 0.250 -0.352 -0.037 -0.164 -0.089 0.240 -0.062 0.019 0.323 0.078 -0.014 -0.255 0.127 0.182 -0.036 -0.079 0.062 0.151 -0.019 -0.077 -0.001 -0.073 0.011 0.056 -0.092 0.017 0.190 -0.046 0.013 -0.186 0.117 -0.058 -0.195 -0.002 0.016 0.128 0.072 -0.169 0.028 0.662 -0.096 -0.009 0.108 -0.072 -0.018 -0.081 0.011 -0.151 -0.015 0.130 -0.251 -0.115 0.218 0.314 -0.170 0.030 0.142 0.121 0.121 -0.107 0.137 0.171 -0.011 -0.108 0.014 -0.065 -0.025 -0.038 -0.146 -0.057 -0.211 -0.205 0.436 -0.019 -0.075 -0.265 -0.126 0.149 0.094 -0.291 0.143 -0.155 0.184 0.094 0.031 -0.098 -0.131 -0.094 0.163 0.066 -0.066 -0.055 0.149 -0.030 -0.154 -0.099 -0.287 -0.251 0.004 0.062 0.096 0.032 0.318 0.189 -0.011 0.093 -0.008 0.013 -0.139 -0.192 0.059 0.046 -0.046 0.248 -0.049 0.158 -0.219 -0.175 -0.092 -0.200 -0.399 0.115 0.053 0.075 -0.211 0.152 -0.039 0.000 -0.214 0.104 -0.033 0.047 0.054 0.242 0.174 0.287 0.196 0.186 -0.050 -0.022 -0.174 0.085 0.012 0.191 0.226 -0.329 0.067 -0.015 -0.025 -0.129 -0.046 0.103 0.167 0.170 -0.207 0.084 0.003 0.021 0.307 -0.318 0.167 0.057 -0.007 -0.041 -0.192 0.020 0.048 -0.040 0.023 -0.005 -0.050 -0.008 0.009 0.204 -0.179 0.062 0.269 0.156 0.153 0.130 -0.208 -0.307 0.093 -0.115 -0.109 0.049 0.381 -0.084 0.027 0.104 0.018 -0.178 -0.105 -0.012 -0.092 -0.129 0.195 -0.124 -0.009 -0.167 0.011 0.344 -0.029 0.011 -0.037 -0.208 0.060 0.089 0.204 0.036 -0.243 0.189 0.020 0.137 0.091 0.204 -0.179 0.117 0.334 0.118 0.082 -0.178 0.118 0.212 -0.017 -0.037 0.036 -0.090 -0.163 -0.110 0.284 -0.024 -0.094 -0.023 0.047 -0.023 -0.023 -0.067 0.054 -0.038 0.312 -0.274 0.019 0.152 0.133 0.078 -0.322 0.279 -0.008 -0.006 -0.004 -0.190 0.021 0.060 -0.468 0.036 0.153 -0.046 0.083 -0.036 -0.057 0.256 0.097 -0.129 -0.237 -0.036 -0.062 0.025 0.072 0.073 -0.021 0.077 -0.071 0.018 -0.217 0.095 0.011 0.019 0.012 -0.002 -0.026 0.126 0.110 -0.125 -0.017 -0.015 0.105 -0.155 0.131 -0.031 -0.035 0.016 -0.110 -0.054 -0.497 -0.040 0.193 0.125 0.556 -0.025 0.001 -0.014 -0.216 -0.149 0.167 0.240 -0.190 0.008 0.016 0.012 0.015 0.005 -0.004 -0.016 -0.047 0.004 0.016 0.003 -0.013 -0.023 -0.032 -0.018 -0.021 0.057 -0.008 -0.115 0.014 0.002 0.010 0.113 -0.005 0.058 -0.099 0.008 0.036 0.010 -0.001 -0.003 -0.016 0.001 0.006 -0.012 0.022 0.036 0.279 -0.301 -0.572 0.577 0.223 0.264 -0.154 -0.005 -0.018 0.021 -0.039 0.070 -0.008 0.034 -0.041 0.112 -0.024 -0.106 0.008 0.139 -0.026 -0.117 -0.121 0.010 0.018 -0.039 0.070 0.071 -0.134 -0.057 0.177 0.057 0.513 -0.002 -0.033 0.005 0.006 0.034 0.010 -0.002 0.138 -0.024 0.172 -0.165 -0.444 -0.452 -0.128 -0.257 -0.006 0.005 0.005 -0.006 -0.002 0.015 -0.013 0.004 -0.004 0.009 0.002 -0.001 -0.030 -0.006 -0.025 -0.021 -0.023 -0.013 0.013 -0.002 0.007 0.044 -0.040 -0.015 0.003 -0.004 0.041 0.001 -0.005 -0.004 -0.002 0.008 -0.015 0.012 -0.005 -0.048 -0.280 0.387 0.604 0.520 0.256 0.244 0.004 0.002 -0.004 0.000 -0.006 0.006 -0.084 0.004 0.032 0.002 -0.005 -0.003 0.049 -0.013 0.038 0.131 0.053 -0.116 -0.007 0.009 -0.007 0.141 -0.054 0.026 -0.066 0.006 0.016 0.020 0.002 -0.005 0.020 -0.005 -0.005 0.014 0.011 -0.039 -0.175 0.259 0.383 -0.672 -0.355 -0.317 0.105 0.024 0.057 0.004 -0.034 -0.056 -0.047 0.096 -0.140 -0.045 0.035 0.107 0.008 0.049 -0.024 -0.340 -0.220 0.253 -0.041 -0.028 -0.042 0.415 -0.292 0.015 -0.064 -0.001 -0.174 -0.022 -0.101 -0.046 0.025 0.080 0.053 -0.012 0.054 -0.024 0.199 -0.007 -0.347 -0.430 -0.008 -0.191 0.101 0.017 0.093 -0.046 0.036 0.013 0.071 -0.006 -0.024 0.020 -0.026 -0.133 -0.029 0.182 -0.039 -0.172 -0.248 -0.146 -0.050 -0.028 0.018 -0.012 0.263 0.207 -0.217 0.017 0.070 -0.026 0.002 0.009 0.007 -0.001 -0.002 -0.025 -0.179 0.058 -0.203 0.144 0.482 -0.476 -0.098 -0.262 -0.016 0.151 0.049 -0.022 -0.008 -0.017 0.009 -0.045 0.021 0.045 0.108 0.026 0.060 -0.222 0.108 -0.068 -0.200 -0.209 0.011 -0.013 -0.037 -0.098 -0.156 -0.167 0.017 -0.014 0.005 -0.007 0.011 -0.019 -0.008 0.132 -0.069 -0.001 -0.142 0.093 -0.154 -0.495 0.076 0.117 -0.632 0.004 0.045 -0.145 -0.020 -0.049 -0.010 -0.027 -0.039 -0.005 0.017 0.085 0.177 -0.008 -0.087 0.289 -0.100 0.086 0.141 0.065 -0.019 0.011 0.041 -0.026 -0.209 -0.158 -0.114 0.007 0.039 0.015 0.001 -0.008 -0.034 0.025 -0.001 -0.050 -0.332 0.179 -0.160 -0.581 0.147 -0.085 0.416 -0.048 0.099 -0.079 0.116 0.042 -0.003 -0.002 0.015 -0.050 0.055 -0.022 -0.074 0.156 -0.150 0.443 -0.094 0.010 -0.171 -0.364 -0.035 0.002 0.024 -0.251 -0.147 -0.275 -0.028 0.010 -0.088 0.007 0.026 0.015 -0.010 0.076 -0.048 0.128 0.431 -0.188 -0.138 -0.174 -0.136 0.005 -0.166 -0.175 -0.080 -0.028 0.050 -0.015 -0.001 -0.008 -0.051 0.004 0.018 -0.088 0.042 0.007 -0.086 0.227 -0.040 0.034 -0.099 -0.237 -0.008 0.002 0.018 0.179 0.079 0.161 0.620 -0.049 -0.206 -0.001 0.000 0.000 0.024 -0.003 -0.008 -0.078 -0.213 0.091 0.267 0.268 -0.128 0.242 -0.274 -0.041 0.008 -0.001 0.001 0.042 -0.025 0.023 0.006 0.013 0.005 0.009 0.013 0.004 -0.017 0.018 0.019 0.001 -0.002 -0.003 0.007 0.006 -0.015 -0.036 -0.021 -0.042 -0.046 0.005 0.014 -0.004 -0.005 -0.007 0.013 -0.041 0.003 -0.070 -0.043 -0.007 0.422 0.772 -0.267 0.140 -0.340 -0.005 -0.002 -0.019 -0.011 -0.016 0.009 -0.007 -0.005 -0.030 -0.013 -0.000 -0.011 -0.011 -0.049 0.057 0.045 -0.000 0.033 0.074 0.026 0.022 -0.049 0.033 0.020 0.037 -0.022 -0.002 0.011 0.006 0.012 0.017 0.009 0.091 -0.020 0.020 0.015 -0.001 -0.124 -0.194 0.090 0.416 -0.856 0.007 -0.005 0.008 0.015 -0.049 0.023 -0.024 0.001 0.131 -0.029 0.014 0.007 0.009 -0.020 0.014 0.025 -0.002 -0.025 -0.033 0.028 0.017 -0.051 -0.022 -0.024 -0.026 -0.001 -0.005 0.000 0.024 0.013 0.069 -0.021 -0.421 0.036 0.031 0.009 0.007 -0.279 -0.511 0.196 0.277 -0.574 0.017 0.037 0.033 -0.043 0.179 -0.081 0.085 -0.091 -0.119 -0.245 -0.050 0.039 -0.013 0.003 -0.018 0.002 0.010 -0.015 -0.046 -0.104 -0.060 0.182 -0.038 -0.012 -0.030 -0.002 -0.003 -0.004 0.273 0.347 0.741 0.008 -0.011 0.027 -0.004 -0.017 0.004 0.075 0.160 -0.032 -0.057 0.172 0.011 -0.074 -0.055 0.155 0.445 -0.199 0.214 0.011 -0.001 -0.004 -0.142 0.072 -0.082 0.024 -0.010 -0.032 -0.001 0.015 0.013 0.252 0.144 -0.446 -0.011 -0.014 -0.010 -0.058 0.005 0.019 0.001 0.001 0.002 -0.013 0.001 0.004 0.039 0.005 0.011 -0.198 -0.340 0.141 -0.198 0.382 -0.012 0.073 0.039 -0.125 0.350 -0.156 0.167 0.022 0.043 0.057 -0.127 0.055 -0.058 -0.031 0.027 0.027 -0.012 -0.015 0.004 -0.198 -0.112 0.348 0.009 -0.016 -0.003 0.004 -0.011 0.016 -0.059 -0.077 -0.158 -0.009 -0.041 -0.017 0.044 0.020 0.002 -0.257 -0.418 0.186 0.260 -0.466 0.017 -0.000 0.001 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.021 0.011 -0.054 0.000 -0.000 -0.001 -0.000 -0.000 0.001 0.000 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 0.000 -0.001 0.001 0.000 0.016 -0.006 0.011 -0.257 0.102 -0.177 -0.324 -0.204 0.861 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.001 0.000 -0.007 -0.004 0.019 -0.000 0.000 0.001 0.000 0.000 -0.000 0.001 0.000 0.001 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.003 -0.000 0.047 -0.016 0.031 -0.741 0.289 -0.507 0.113 0.070 -0.300 44.680198 72.839720 93.650152 141.872208 154.221207 167.044023 168.937126 179.925047 198.631069 200.849144 223.795766 251.361620 258.558019 259.070017 274.224340 283.358540 299.323129 344.429320 490.146592 527.174311 567.298326 572.889087 593.051586 647.236584 694.550587 699.213852 730.423888 765.753919 826.749767 829.863639 915.649832 960.889346 1001.239515 1026.216385 3405.120806 3414.326258 416.956656 505.175112 655.564871 171.579696 4.853655 301.453048 212.957092 0.240005 8.015325 258.814319 4.363943 676.181986 150.508380 167.495606 58.698121 26.980807 507.164478 19.167586 298.426544 1222.073607 1577.625656 2058.386884 428.323740 1568.389458 2578.954817 1694.219464 4151.616142 4385.793140 1777.475282 4192.780720 225.099648 3294.605946 2382.112204 821.884246 150.306116 385.080222 4.669647 9.223341 15.388710 6.101566 0.187625 12.622015 9.017690 0.010824 0.399068 13.029758 0.244799 42.603044 9.754315 10.876737 4.034672 1.916326 38.051096 1.654800 36.664140 161.484065 224.333190 295.580395 63.671149 254.445657 448.978647 296.932518 760.099121 841.812639 368.345799 872.141507 51.663319 793.514608 597.830772 211.411044 128.288358 329.559854 1.000000 298.150000 2739.8392 3253.5570 4715.9756 1 NOSYM 298.15 42.981 32.108 47.335 122.424 0.889 0.889 39.430 41.208 2.981 2.981 45.391 51.352 296.8191 AuxInfo=1/1/N:5;12;2;6;7;8;9;10;11;3;1;4/rA:14nVO1VVOOO1OOO1O1OHH/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;s12;s5;/rC:-1.1603,-.5819,1.3758;3.2728,-1.4286,.9924;-.4333,-1.3678,-1.4334;1.9291,-.8219,.3418;-1.6962,1.0731,.9409;-1.5337,-1.6923,.0384;-1.9179,-1.0234,2.7278;1.2677,-1.9134,-.8956;.637,-.6333,1.5997;-.9491,-2.0474,-2.8248;-.3397,.2905,-1.5454;2.3287,.7592,-.4024;1.5276,1.025,-.926;-1.3371,1.2453,.0304;/R:/0/N:5,7,12,2,10,11,9,6,8,1,4,3/E:(1,3)(2,4)(5,6)(8,9)(10,11)/CRV:2.1,4.1,5.1,6.1 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 -8.505 -8.262 -8.242 -8.088 -7.936 -7.667 -7.663 -7.561 -7.481 -6.906 -4.223 -4.206 -3.554 -3.340 -3.159 -2.976 -2.587 -2.183 -2.112 -2.108 A A A A A A A A A A A A A A A A A A A A 0.00000000019121 0.00009979599002 0.00005528114154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 23 23 23 8 8 8 8 8 8 8 8 8 1 1 -1.160346 -0.581882 1.375795 -0.433315 -1.367759 -1.433356 1.929117 -0.821921 0.341766 3.272793 -1.428555 0.992354 -1.696173 1.073066 0.940906 -1.533657 -1.692285 0.038391 -1.917944 -1.023379 2.727794 1.267732 -1.913422 -0.895610 0.636971 -0.633284 1.599685 -0.949127 -2.047422 -2.824849 -0.339660 0.290484 -1.545350 2.328675 0.759182 -0.402355 1.527629 1.025020 -0.926049 -1.337050 1.245285 0.030444 1 3 -3 -1.160346 -0.581882 1.375795 Rho 0.1070694E+05 3,-3 2 3 -3 -0.433315 -1.367759 -1.433356 Rho 0.1070672E+05 3,-3 3 3 -3 1.929117 -0.821921 0.341766 Rho 0.1070695E+05 3,-3 4 3 -3 3.272793 -1.428555 0.992354 Rho 0.3195193E+03 3,-3 5 3 -3 -1.696173 1.073066 0.940906 Rho 0.3188991E+03 3,-3 6 3 -3 -1.533657 -1.692285 0.038391 Rho 0.3191076E+03 3,-3 7 3 -3 -1.917944 -1.023379 2.727794 Rho 0.3195183E+03 3,-3 8 3 -3 1.267732 -1.913422 -0.895610 Rho 0.3191083E+03 3,-3 9 3 -3 0.636971 -0.633284 1.599685 Rho 0.3190302E+03 3,-3 10 3 -3 -0.949127 -2.047422 -2.824849 Rho 0.3194274E+03 3,-3 11 3 -3 -0.339660 0.290484 -1.545350 Rho 0.3193550E+03 3,-3 12 3 -3 2.328675 0.759182 -0.402355 Rho 0.3188992E+03 3,-3 13 3 -3 1.527629 1.025020 -0.926049 Rho 0.4482758E+00 3,-3 14 3 -3 -1.337050 1.245285 0.030444 Rho 0.4478751E+00 3,-3 15 3 +1 0.989035 -0.129851 -0.777884 Rho 0.1139535E-01 |GRAD(Rho)| 0.9054656E-17 GRAD(Rho)x -0.1596445E-17 GRAD(Rho)y 0.8760226E-17 GRAD(Rho)z -0.1642132E-17 Laplacian 0.3816165E-01 (-1/4)Del**2(Rho)) -0.9540413E-02 Diamond 0.1133674E-02 Metallicity 0.1041995E+01 Ellipticity -0.1419160E+01 Gb(Abramov) 0.8017118E-02 Vb(Abramov) -0.6493824E-02 Hb(Abramov) 0.1523294E-02 Ex_ueg -0.1893893E-02 Ec_ueg -0.4317287E-03 Delta_ex -0.1760412E-02 Delta_ec 0.3345703E-03 Delta_et -0.2603966E-02 Pxc 0.4386765E+01 Qxc -0.5261708E+01 3,+1 16 3 -1 0.425690 -1.629651 -1.154542 Rho 0.1257057E+00 |GRAD(Rho)| 0.1920075E-12 GRAD(Rho)x -0.1361499E-12 GRAD(Rho)y 0.1032922E-12 GRAD(Rho)z -0.8752602E-13 Laplacian 0.5444694E+00 (-1/4)Del**2(Rho)) -0.1361174E+00 Diamond 0.1023266E+01 Metallicity 0.3992372E+01 Ellipticity 0.2130411E-01 Gb(Abramov) 0.1813168E+00 Vb(Abramov) -0.2265162E+00 Hb(Abramov) -0.4519941E-01 Ex_ueg -0.4650769E-01 Ec_ueg -0.6906986E-02 Delta_ex -0.5766513E-01 Delta_ec 0.1736612E-01 Delta_et -0.2302034E+00 Pxc 0.6733429E+01 Qxc -0.3320553E+01 3,-1 17 3 +1 0.102010 -1.143354 0.119854 Rho 0.1245545E-01 |GRAD(Rho)| 0.1016801E-16 GRAD(Rho)x 0.9253385E-17 GRAD(Rho)y 0.4189107E-17 GRAD(Rho)z -0.4634329E-18 Laplacian 0.3450247E-01 (-1/4)Del**2(Rho)) -0.8625616E-02 Diamond 0.8239730E-03 Metallicity 0.1336684E+01 Ellipticity -0.1298723E+01 Gb(Abramov) 0.7672032E-02 Vb(Abramov) -0.6718447E-02 Hb(Abramov) 0.9535847E-03 Ex_ueg -0.2132379E-02 Ec_ueg -0.4806348E-03 Delta_ex -0.1539202E-02 Delta_ec 0.1380413E-03 Delta_et -0.1277783E-02 Pxc 0.4436588E+01 Qxc -0.1115030E+02 3,+1 18 3 -1 2.115508 -0.020473 -0.043531 Rho 0.1573272E+00 |GRAD(Rho)| 0.1683147E-15 GRAD(Rho)x 0.9505192E-17 GRAD(Rho)y -0.1679175E-15 GRAD(Rho)z 0.6572129E-17 Laplacian 0.6324965E+00 (-1/4)Del**2(Rho)) -0.1581241E+00 Diamond 0.1604792E+01 Metallicity 0.4995297E+01 Ellipticity 0.1113313E+00 Gb(Abramov) 0.2370622E+00 Vb(Abramov) -0.3160004E+00 Hb(Abramov) -0.7893811E-01 Ex_ueg -0.6272732E-01 Ec_ueg -0.8914197E-02 Delta_ex -0.7104100E-01 Delta_ec 0.1998775E-01 Delta_et -0.2780000E+00 Pxc 0.7036789E+01 Qxc -0.3554228E+01 3,-1 19 3 +1 -0.991263 0.021153 -0.118312 Rho 0.1141283E-01 |GRAD(Rho)| 0.2433093E-15 GRAD(Rho)x 0.1370279E-15 GRAD(Rho)y -0.9160153E-16 GRAD(Rho)z 0.1789747E-15 Laplacian 0.3824422E-01 (-1/4)Del**2(Rho)) -0.9561055E-02 Diamond 0.1132036E-02 Metallicity 0.1042404E+01 Ellipticity -0.1413136E+01 Gb(Abramov) 0.8035117E-02 Vb(Abramov) -0.6509179E-02 Hb(Abramov) 0.1525938E-02 Ex_ueg -0.1897766E-02 Ec_ueg -0.4325313E-03 Delta_ex -0.1762960E-02 Delta_ec 0.3317112E-03 Delta_et -0.2586726E-02 Pxc 0.4387581E+01 Qxc -0.5314745E+01 3,+1 20 3 -1 -1.424090 0.255051 1.139359 Rho 0.1571463E+00 |GRAD(Rho)| 0.1143734E-15 GRAD(Rho)x 0.6671179E-17 GRAD(Rho)y 0.1031614E-15 GRAD(Rho)z -0.4893346E-16 Laplacian 0.6314452E+00 (-1/4)Del**2(Rho)) -0.1578613E+00 Diamond 0.1599838E+01 Metallicity 0.4994032E+01 Ellipticity 0.1110006E+00 Gb(Abramov) 0.2366349E+00 Vb(Abramov) -0.3154086E+00 Hb(Abramov) -0.7877363E-01 Ex_ueg -0.6263121E-01 Ec_ueg -0.8902542E-02 Delta_ex -0.7090305E-01 Delta_ec 0.1995848E-01 Delta_et -0.2775324E+00 Pxc 0.7035205E+01 Qxc -0.3552528E+01 3,-1 21 3 -1 -0.958689 0.792444 -0.489503 Rho 0.1885265E-01 |GRAD(Rho)| 0.3826852E-16 GRAD(Rho)x -0.2574980E-16 GRAD(Rho)y 0.1149254E-16 GRAD(Rho)z 0.2587177E-16 Laplacian 0.6613167E-01 (-1/4)Del**2(Rho)) -0.1653292E-01 Diamond 0.1204450E-01 Metallicity 0.1391526E+01 Ellipticity 0.1730301E+00 Gb(Abramov) 0.1485627E-01 Vb(Abramov) -0.1317963E-01 Hb(Abramov) 0.1676643E-02 Ex_ueg -0.3705798E-02 Ec_ueg -0.7844869E-03 Delta_ex -0.4794465E-02 Delta_ec 0.2867117E-02 Delta_et -0.2288367E-01 Pxc 0.4723849E+01 Qxc -0.1672225E+01 3,-1 22 3 -1 -0.247192 -0.607360 1.474169 Rho 0.1431216E+00 |GRAD(Rho)| 0.2906096E-15 GRAD(Rho)x -0.2894811E-15 GRAD(Rho)y 0.2831869E-18 GRAD(Rho)z -0.2558407E-16 Laplacian 0.6303202E+00 (-1/4)Del**2(Rho)) -0.1575801E+00 Diamond 0.1389266E+01 Metallicity 0.4281153E+01 Ellipticity 0.1660671E-01 Gb(Abramov) 0.2174907E+00 Vb(Abramov) -0.2774014E+00 Hb(Abramov) -0.5991069E-01 Ex_ueg -0.5529155E-01 Ec_ueg -0.8004664E-02 Delta_ex -0.6884580E-01 Delta_ec 0.1962395E-01 Delta_et -0.2669026E+00 Pxc 0.6907417E+01 Qxc -0.3508255E+01 3,-1 23 3 -1 0.852503 0.651523 -1.093678 Rho 0.1866247E-01 |GRAD(Rho)| 0.5852113E-17 GRAD(Rho)x -0.4589860E-18 GRAD(Rho)y -0.5450578E-17 GRAD(Rho)z -0.2080326E-17 Laplacian 0.6562364E-01 (-1/4)Del**2(Rho)) -0.1640591E-01 Diamond 0.1177637E-01 Metallicity 0.1378800E+01 Ellipticity 0.1771600E+00 Gb(Abramov) 0.1470735E-01 Vb(Abramov) -0.1300879E-01 Hb(Abramov) 0.1698559E-02 Ex_ueg -0.3656036E-02 Ec_ueg -0.7752538E-03 Delta_ex -0.4745537E-02 Delta_ec 0.2841421E-02 Delta_et -0.2260998E-01 Pxc 0.4715921E+01 Qxc -0.1670128E+01 3,-1 24 3 -1 1.584236 -1.370082 -0.289853 Rho 0.1610084E+00 |GRAD(Rho)| 0.8824914E-14 GRAD(Rho)x 0.4493638E-14 GRAD(Rho)y 0.4912930E-14 GRAD(Rho)z 0.5792188E-14 Laplacian 0.6714205E+00 (-1/4)Del**2(Rho)) -0.1678551E+00 Diamond 0.1715090E+01 Metallicity 0.4890646E+01 Ellipticity 0.1390971E-01 Gb(Abramov) 0.2487234E+00 Vb(Abramov) -0.3295917E+00 Hb(Abramov) -0.8086828E-01 Ex_ueg -0.6469189E-01 Ec_ueg -0.9151895E-02 Delta_ex -0.7549429E-01 Delta_ec 0.2051646E-01 Delta_et -0.2853538E+00 Pxc 0.7068688E+01 Qxc -0.3679694E+01 3,-1 25 3 -1 1.263558 -0.724696 0.968439 Rho 0.1426696E+00 |GRAD(Rho)| 0.1539171E-13 GRAD(Rho)x 0.1297630E-13 GRAD(Rho)y -0.6321318E-15 GRAD(Rho)z -0.8253529E-14 Laplacian 0.6279489E+00 (-1/4)Del**2(Rho)) -0.1569872E+00 Diamond 0.1378654E+01 Metallicity 0.4274725E+01 Ellipticity 0.1694625E-01 Gb(Abramov) 0.2165044E+00 Vb(Abramov) -0.2760215E+00 Hb(Abramov) -0.5951712E-01 Ex_ueg -0.5505885E-01 Ec_ueg -0.7975930E-02 Delta_ex -0.6853467E-01 Delta_ec 0.1956146E-01 Delta_et -0.2658910E+00 Pxc 0.6903127E+01 Qxc -0.3503557E+01 3,-1 26 3 -1 -0.982659 -1.518494 -0.684965 Rho 0.1255718E+00 |GRAD(Rho)| 0.1134380E-14 GRAD(Rho)x 0.7066280E-15 GRAD(Rho)y 0.1674679E-15 GRAD(Rho)z -0.8714635E-15 Laplacian 0.5438220E+00 (-1/4)Del**2(Rho)) -0.1359555E+00 Diamond 0.1020505E+01 Metallicity 0.3990035E+01 Ellipticity 0.2116279E-01 Gb(Abramov) 0.1810482E+00 Vb(Abramov) -0.2261409E+00 Hb(Abramov) -0.4509271E-01 Ex_ueg -0.4644169E-01 Ec_ueg -0.6898628E-02 Delta_ex -0.5757950E-01 Delta_ec 0.1734417E-01 Delta_et -0.2298555E+00 Pxc 0.6732018E+01 Qxc -0.3319819E+01 3,-1 27 3 -1 -1.343866 -1.140811 0.688388 Rho 0.1608688E+00 |GRAD(Rho)| 0.3194001E-15 GRAD(Rho)x -0.7453551E-16 GRAD(Rho)y -0.1258848E-15 GRAD(Rho)z -0.2839259E-15 Laplacian 0.6709848E+00 (-1/4)Del**2(Rho)) -0.1677462E+00 Diamond 0.1711956E+01 Metallicity 0.4886749E+01 Ellipticity 0.1386069E-01 Gb(Abramov) 0.2484531E+00 Vb(Abramov) -0.3291600E+00 Hb(Abramov) -0.8070688E-01 Ex_ueg -0.6461709E-01 Ec_ueg -0.9142864E-02 Delta_ex -0.7542763E-01 Delta_ec 0.2050344E-01 Delta_et -0.2851218E+00 Pxc 0.7067489E+01 Qxc -0.3678779E+01 3,-1 28 3 -1 -1.554193 -0.812085 2.078867 Rho 0.2538223E+00 |GRAD(Rho)| 0.1298310E-13 GRAD(Rho)x 0.3298998E-14 GRAD(Rho)y 0.7144520E-14 GRAD(Rho)z -0.1032635E-13 Laplacian 0.9886924E+00 (-1/4)Del**2(Rho)) -0.2471731E+00 Diamond 0.4339571E+01 Metallicity 0.7091992E+01 Ellipticity 0.4186388E-02 Gb(Abramov) 0.4569404E+00 Vb(Abramov) -0.6667076E+00 Hb(Abramov) -0.2097672E+00 Ex_ueg -0.1186929E+00 Ec_ueg -0.1539984E-01 Delta_ex -0.1241787E+00 Delta_ec 0.2675959E-01 Delta_et -0.3962538E+00 Pxc 0.7707413E+01 Qxc -0.4640531E+01 3,-1 29 3 -1 2.627674 -1.137981 0.680182 Rho 0.2538190E+00 |GRAD(Rho)| 0.9944581E-13 GRAD(Rho)x -0.8181460E-13 GRAD(Rho)y 0.3807368E-13 GRAD(Rho)z -0.4178799E-13 Laplacian 0.9889313E+00 (-1/4)Del**2(Rho)) -0.2472328E+00 Diamond 0.4340020E+01 Metallicity 0.7090125E+01 Ellipticity 0.4174628E-02 Gb(Abramov) 0.4569738E+00 Vb(Abramov) -0.6667148E+00 Hb(Abramov) -0.2097410E+00 Ex_ueg -0.1186908E+00 Ec_ueg -0.1539961E-01 Delta_ex -0.1242057E+00 Delta_ec 0.2676146E-01 Delta_et -0.3962631E+00 Pxc 0.7707394E+01 Qxc -0.4641214E+01 3,-1 30 3 -1 -0.701242 -1.718485 -2.156641 Rho 0.2404369E+00 |GRAD(Rho)| 0.5066183E-15 GRAD(Rho)x -0.2468764E-15 GRAD(Rho)y -0.1790086E-15 GRAD(Rho)z -0.4045616E-15 Laplacian 0.9444415E+00 (-1/4)Del**2(Rho)) -0.2361104E+00 Diamond 0.3876192E+01 Metallicity 0.6783283E+01 Ellipticity 0.6410031E-02 Gb(Abramov) 0.4243409E+00 Vb(Abramov) -0.6125713E+00 Hb(Abramov) -0.1882305E+00 Ex_ueg -0.1104214E+00 Ec_ueg -0.1446932E-01 Delta_ex -0.1169692E+00 Delta_ec 0.2586426E-01 Delta_et -0.3804709E+00 Pxc 0.7631415E+01 Qxc -0.4522424E+01 3,-1 31 3 -1 -0.385565 -0.511343 -1.493018 Rho 0.2195431E+00 |GRAD(Rho)| 0.3692289E-15 GRAD(Rho)x 0.3488664E-17 GRAD(Rho)y -0.3691158E-15 GRAD(Rho)z -0.8447513E-17 Laplacian 0.8900185E+00 (-1/4)Del**2(Rho)) -0.2225046E+00 Diamond 0.3269120E+01 Metallicity 0.6186054E+01 Ellipticity 0.9766438E-02 Gb(Abramov) 0.3777407E+00 Vb(Abramov) -0.5329767E+00 Hb(Abramov) -0.1552361E+00 Ex_ueg -0.9781633E-01 Ec_ueg -0.1303646E-01 Delta_ex -0.1077171E+00 Delta_ec 0.2490013E-01 Delta_et -0.3621081E+00 Pxc 0.7503290E+01 Qxc -0.4325967E+01 3,-1 32 3 -1 1.706864 0.962024 -0.806098 Rho 0.3229649E+00 |GRAD(Rho)| 0.4387061E-13 GRAD(Rho)x 0.3873516E-13 GRAD(Rho)y -0.2193047E-14 GRAD(Rho)z 0.2047945E-13 Laplacian -0.1644487E+01 (-1/4)Del**2(Rho)) 0.4111217E+00 Diamond 0.5738613E+01 Metallicity -0.6370522E+01 Ellipticity 0.3037467E-02 Gb(Abramov) 0.1624288E+00 Vb(Abramov) -0.7359793E+00 Hb(Abramov) -0.5735505E+00 Ex_ueg -0.1636536E+00 Ec_ueg -0.2036328E-01 Delta_ex 0.1646167E+00 Delta_ec 0.5691031E-01 Delta_et -0.1357756E+01 Pxc 0.8036701E+01 Qxc 0.2892564E+01 3,-1 33 3 -1 -1.416272 1.203135 0.236626 Rho 0.3225375E+00 |GRAD(Rho)| 0.4875813E-12 GRAD(Rho)x 0.6970979E-13 GRAD(Rho)y 0.3325411E-12 GRAD(Rho)z 0.3497034E-12 Laplacian -0.1639969E+01 (-1/4)Del**2(Rho)) 0.4099922E+00 Diamond 0.5715677E+01 Metallicity -0.6373987E+01 Ellipticity 0.3035422E-02 Gb(Abramov) 0.1622194E+00 Vb(Abramov) -0.7344309E+00 Hb(Abramov) -0.5722116E+00 Ex_ueg -0.1633648E+00 Ec_ueg -0.2033178E-01 Delta_ex 0.1640725E+00 Delta_ec 0.5676615E-01 Delta_et -0.1353534E+01 Pxc 0.8034951E+01 Qxc 0.2890322E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 27 28 22 29 26 16 30 31 24 25 18 33 23 21 32 1 1 1 1 2 3 3 3 3 4 4 4 5 11 11 12 5 6 7 9 4 6 8 10 11 8 9 12 14 13 14 13 1.793067 1.777922 1.611451 1.811938 1.611439 1.866041 1.865605 1.632255 1.664657 1.777611 1.813169 1.792555 0.993766 2.099964 2.095128 0.993277 1.793561 1.778150 1.611479 1.812326 1.611468 1.866478 1.866040 1.632344 1.664716 1.777839 1.813556 1.793055 0.993921 2.146644 2.140597 0.993433 21 21 19 21 19 21 21 21 21 21 21 21 17 27 27 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 V O V V O O O O O O O O H H 1.8815 -0.6699 1.7373 1.8810 -0.7273 -0.9208 -0.6707 -0.9205 -0.9465 -0.7400 -0.7996 -0.7271 0.3113 0.3114 1.9602 1.9897 1.9704 1.9605 1.9070 1.9656 1.9897 1.9657 1.9597 1.9808 1.9786 1.9070 0.5727 0.5723 6.1106 4.6506 6.1811 6.1104 4.7887 4.9276 4.6514 4.9272 4.9618 4.7322 4.7943 4.7884 0.1160 0.1163 3.0477 0.0296 3.1112 3.0481 0.0316 0.0276 0.0296 0.0276 0.0250 0.0270 0.0266 0.0316 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 V O V V O O O O O O O O H H 2.040458 -0.781139 1.994538 2.040495 -0.565250 -0.945108 -0.781738 -0.945014 -0.968939 -0.856406 -0.828676 -0.564707 0.080923 0.080563 1.613844 -0.626681 1.583796 1.613692 -0.712962 -0.802086 -0.627375 -0.801735 -0.788669 -0.718422 -0.714489 -0.712641 0.347086 0.346641 1.657845 -0.569418 1.721971 1.607886 -0.834312 -0.874479 -0.579354 -0.857772 -0.872106 -0.687057 -0.941042 -0.811305 0.514142 0.525001 -0.19760917 5.96269662 0.15613787 5.96801302 -4.86323989 0.16348097 -0.94802635 10.89441133 -6.20492431 -6.03117144 -72.7000 98.4312 -42.3640 -89.2513 -1.9980 -107.8822 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 Sep13-2020 19:20:34 Nodes: 1 Procs: 1 0 Sep13-2020 19:20:35 Nodes: 1 Procs: 1 Sep13-2020 19:20:35 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep13-2020 19:20:36 Nodes: 1 Procs: 1 Sep13-2020 19:20:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep13-2020 19:20:37 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -3.75106413 -3.88096355 -3.91998249 -3.94625701 -3.95096458 -3.95413713 -3.95564869 -3.95799802 -3.95923868 -3.96053896 -3.96146268 -3.96201211 -3.96256370 -3.96289751 -3.96334733 -3.96344226 -3.96351305 -3.96355689 -3.96360834 -3.96366522 -3.96373468 -3.96316622 -3.96389857 -3.96409063 -3.96401475 -3.96438687 -3.96446934 -3.96455215 -3.96456270 -3.96458900 -3.96459488 -3.96459753 GEOMETRY CONVERGED