ADF 2017 2017-04-12 x86_64_linux_intel / intelmpi Feb28-2018 00:42:11 Nodes: 4 Procs: 48 Hydrogen (TZ2P) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZ2P TZ2P TZ2P TZ2P 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSS3SO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2017 Feb28-2018 00:42:05 1 1 Molybdenum TZ2P 3d t21.S ADF 2017 Feb28-2018 00:42:09 1 1 Sulphur TZ2P 1s t21.O ADF 2017 Feb28-2018 00:42:07 1 1 Oxygen TZ2P 1s t21.H ADF 2017 Feb28-2018 00:42:03 1 1 Hydrogen TZ2P 1 -3.04753464 0.07244586 0.00100000 F 0.01941231 0.00066667 F 0.07244586 0.01941231 0.02197260 0.01000000 F 0.00847362 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSS3SO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 2 -3.04988866 0.05613411 0.00100000 F 0.01482470 0.00066667 F 0.05613411 0.01482470 0.04015204 0.01000000 F 0.01694723 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSS3SO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 3 -3.05308708 0.01774445 0.00100000 F 0.00510173 0.00066667 F 0.01774445 0.00510173 0.09144512 0.01000000 F 0.03389447 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSS3SO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 4 -3.05447656 0.00736872 0.00100000 F 0.00336530 0.00066667 F 0.00736872 0.00336530 0.10703256 0.01000000 F 0.03444685 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSS3SO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 5 -3.05520228 0.01608263 0.00100000 F 0.00633829 0.00066667 F 0.01608263 0.00633829 0.06403263 0.01000000 F 0.02461424 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSS3SO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;s2;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 6 -3.05592287 0.01987546 0.00100000 F 0.00635062 0.00066667 F 0.01987546 0.00635062 0.11456554 0.01000000 F 0.04224302 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 7 -3.05719516 0.01601284 0.00100000 F 0.00582253 0.00066667 F 0.01601284 0.00582253 0.09846714 0.01000000 F 0.03676920 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 8 -3.05797163 0.01332198 0.00100000 F 0.00462655 0.00066667 F 0.01332198 0.00462655 0.04953114 0.01000000 F 0.01787612 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 9 -3.05808664 0.01345466 0.00100000 F 0.00399086 0.00066667 F 0.01345466 0.00399086 0.06886621 0.01000000 F 0.02152398 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 10 -3.05834979 0.01209076 0.00100000 F 0.00332418 0.00066667 F 0.01209076 0.00332418 0.10189873 0.01000000 F 0.02963541 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 11 -3.05866550 0.00749273 0.00100000 F 0.00256493 0.00066667 F 0.00749273 0.00256493 0.02293879 0.01000000 F 0.00798993 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 12 -3.05872947 0.00658402 0.00100000 F 0.00212506 0.00066667 F 0.00658402 0.00212506 0.02782613 0.01000000 F 0.01071436 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 13 -3.05885044 0.00465614 0.00100000 F 0.00173334 0.00066667 F 0.00465614 0.00173334 0.04052815 0.01000000 F 0.01432354 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 14 -3.05886892 0.00589839 0.00100000 F 0.00245766 0.00066667 F 0.00589839 0.00245766 0.03708123 0.01000000 F 0.01556320 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 15 -3.05895249 0.00249068 0.00100000 F 0.00126388 0.00066667 F 0.00249068 0.00126388 0.02190250 0.01000000 F 0.00776514 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 16 -3.05900373 0.00336211 0.00100000 F 0.00095674 0.00066667 F 0.00336211 0.00095674 0.01532192 0.01000000 F 0.00819482 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 17 -3.05905897 0.00361760 0.00100000 F 0.00118061 0.00066667 F 0.00361760 0.00118061 0.01744136 0.01000000 F 0.00857637 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 18 -3.05909906 0.00347577 0.00100000 F 0.00147099 0.00066667 F 0.00347577 0.00147099 0.03124311 0.01000000 F 0.01387021 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 19 -3.05916754 0.00390141 0.00100000 F 0.00186093 0.00066667 F 0.00390141 0.00186093 0.03834413 0.01000000 F 0.01713290 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 20 -3.05921294 0.00436738 0.00100000 F 0.00233173 0.00066667 F 0.00436738 0.00233173 0.03673198 0.01000000 F 0.01491424 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 21 -3.05934136 0.00512340 0.00100000 F 0.00230646 0.00066667 F 0.00512340 0.00230646 0.05913913 0.01000000 F 0.02037727 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 22 -3.05945582 0.01369579 0.00100000 F 0.00418517 0.00066667 F 0.01369579 0.00418517 0.09908072 0.01000000 F 0.04236808 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 23 -3.05733032 0.03104063 0.00100000 F 0.00848293 0.00066667 F 0.03104063 0.00848293 0.03418160 0.01000000 F 0.01157644 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 24 -3.05898461 0.01276208 0.00100000 F 0.00445747 0.00066667 F 0.01276208 0.00445747 0.08461819 0.01000000 F 0.02445528 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 25 -3.05971356 0.00961740 0.00100000 F 0.00367727 0.00066667 F 0.00961740 0.00367727 0.09333457 0.01000000 F 0.03513655 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 26 -3.06000994 0.00836137 0.00100000 F 0.00319758 0.00066667 F 0.00836137 0.00319758 0.08536135 0.01000000 F 0.03176253 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 27 -3.06048225 0.01105610 0.00100000 F 0.00413060 0.00066667 F 0.01105610 0.00413060 0.13364855 0.01000000 F 0.04236808 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 28 -3.06154095 0.02583508 0.00100000 F 0.00706971 0.00066667 F 0.02583508 0.00706971 0.12444189 0.01000000 F 0.04236808 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 29 -3.06302166 0.01296583 0.00100000 F 0.00494417 0.00066667 F 0.01296583 0.00494417 0.17733995 0.01000000 F 0.04236808 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 30 -3.06381248 0.02025751 0.00100000 F 0.00676192 0.00066667 F 0.02025751 0.00676192 0.10787052 0.01000000 F 0.04236808 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 31 -3.06495661 0.01125744 0.00100000 F 0.00496976 0.00066667 F 0.01125744 0.00496976 0.05004632 0.01000000 F 0.01959118 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 32 -3.06553838 0.00837858 0.00100000 F 0.00368068 0.00066667 F 0.00837858 0.00368068 0.18993609 0.01000000 F 0.04236804 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 33 -3.06647041 0.00748890 0.00100000 F 0.00272666 0.00066667 F 0.00748890 0.00272666 0.15408610 0.01000000 F 0.03897211 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 34 -3.06701681 0.01062944 0.00100000 F 0.00359317 0.00066667 F 0.01062944 0.00359317 0.03544616 0.01000000 F 0.01166316 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 35 -3.06727398 0.00391724 0.00100000 F 0.00172997 0.00066667 F 0.00391724 0.00172997 0.04432637 0.01000000 F 0.01535257 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 36 -3.06731864 0.00424009 0.00100000 F 0.00180230 0.00066667 F 0.00424009 0.00180230 0.02321078 0.01000000 F 0.00767515 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 37 -3.06744418 0.00479184 0.00100000 F 0.00162971 0.00066667 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F 0.00069455 0.00066667 F 0.00236719 0.00069455 0.00804070 0.01000000 T 0.00277339 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 47 -3.06800909 0.00192778 0.00100000 F 0.00067032 0.00066667 F 0.00192778 0.00067032 0.00951721 0.01000000 T 0.00267068 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 48 -3.06800883 0.00196764 0.00100000 F 0.00052674 0.00066667 T 0.00196764 0.00052674 0.00749569 0.01000000 T 0.00264421 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 49 -3.06801804 0.00169993 0.00100000 F 0.00044231 0.00066667 T 0.00169993 0.00044231 0.00889877 0.01000000 T 0.00324413 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 50 -3.06803079 0.00130672 0.00100000 F 0.00049573 0.00066667 T 0.00130672 0.00049573 0.00713939 0.01000000 T 0.00309439 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 51 -3.06805882 0.00114378 0.00100000 F 0.00048211 0.00066667 T 0.00114378 0.00048211 0.01874653 0.01000000 F 0.00752257 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 52 -3.06810220 0.00133768 0.00100000 F 0.00056799 0.00066667 T 0.00133768 0.00056799 0.00788839 0.01000000 T 0.00301571 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 53 -3.06810510 0.00187841 0.00100000 F 0.00060772 0.00066667 T 0.00187841 0.00060772 0.01302156 0.01000000 F 0.00448175 0.00666667 T Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 54 -3.06812979 0.00204646 0.00100000 F 0.00063960 0.00066667 T 0.00204646 0.00063960 0.02236181 0.01000000 F 0.00773909 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 55 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58 -3.06827863 0.00166290 0.00100000 F 0.00051199 0.00066667 T 0.00166290 0.00051199 0.01696017 0.01000000 F 0.00703556 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 59 -3.06829935 0.00190529 0.00100000 F 0.00055931 0.00066667 T 0.00190529 0.00055931 0.01924368 0.01000000 F 0.00796731 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 60 -3.06831777 0.00143953 0.00100000 F 0.00053236 0.00066667 T 0.00143953 0.00053236 0.01735776 0.01000000 F 0.00766749 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 61 -3.06833477 0.00133405 0.00100000 F 0.00050089 0.00066667 T 0.00133405 0.00050089 0.02041067 0.01000000 F 0.00906020 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 62 -3.06833957 0.00196879 0.00100000 F 0.00064986 0.00066667 T 0.00196879 0.00064986 0.02066023 0.01000000 F 0.00770753 0.00666667 F Cartesian 480.39879999999994 AuxInfo=1/1/N:2;1;9;10;7,8,11,12;5,6;3;4/E:;;;;(1,2)(3,4);(1,2);;/CRV:;;;;;1-1,2-1;;/rA:13MoMoSSSSSSO1O1SSH/rB:s1;s1s2;s1s2;s1;s1s5;;s2;s1;s2;s7;s8s11;s7;/rC:;;;;;;;;;;;;; 63 -3.06834701 0.00121480 0.00100000 F 0.00051395 0.00066667 T 0.00121480 0.00051395 0.01545561 0.01000000 F 0.00638658 0.00666667 T Cartesian 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2.35 1.69 1.52 1.45 1.25 1.20 1.03 1.02 2 2 1 2 2 2 2 2 1 2 2 2 2 2 1 2 1 2 2 2 2 P:x P:x P:x P:y P:x P:y P:y P:x P:x P:x P:y P:z P:y P:z P:y P:x D:xy P:z P:x S P:z -7.014 -7.014 -9.088 -7.014 -7.014 -7.014 -7.014 -7.014 -9.088 -7.014 -7.014 -7.014 -7.014 -0.555 -9.088 -7.014 -3.734 -7.014 -7.014 -4.108 -0.555 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.00 1.33 1.33 1.00 0.00 6 5 11 5 3 4 8 8 12 10 10 4 3 1 11 4 2 3 9 2 2 S S O S S S S S O S S S S Mo O S Mo S S Mo Mo -7.070 1.00 67 A 15.52 12.36 10.37 7.23 4.27 4.15 4.03 3.76 3.45 3.25 2.77 2.64 2.63 2.44 2.09 1.60 1.33 1.22 1.02 2 1 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 1 1 P:x P:x P:x P:y P:z P:z P:y P:y P:y P:x P:y D:xy P:x P:x P:x P:z P:x D:x2-y2 P:y -7.014 -9.088 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -3.734 -0.555 -7.014 -7.014 -9.088 -7.014 -3.734 -9.088 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.00 1.33 1.33 1.33 1.33 1.00 1.33 4 12 6 8 8 5 4 5 3 10 10 2 2 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D:yz P:y D:yz P:y P:x P:y D:x2-y2 P:y P:y S P:z D:x2-y2 S D:xz S P:x S P:y D:xy P:y P:y P:z P:x -3.734 -7.014 -3.734 -7.014 -7.014 -7.014 -3.734 -9.088 -9.088 5.346 -7.014 -3.734 5.346 -3.734 -17.267 -9.088 -17.267 -7.014 -3.734 3.474 3.474 -7.014 -7.014 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.00 1.33 1.00 0.00 1.00 2.00 1.33 2.00 1.33 1.00 0.00 0.00 1.33 1.33 1 6 2 5 5 3 2 11 12 6 4 1 5 1 6 11 5 4 2 3 6 6 4 Mo S Mo S S S Mo O O S S Mo S Mo S O S S Mo S S S S -0.993 0.00 87 A 13.71 12.81 10.33 6.13 5.92 5.91 5.54 5.33 4.42 4.17 3.06 2.99 2.95 2.92 2.71 2.11 -1.72 1.72 1.47 1.42 1.18 1.09 -1.08 2 1 2 1 2 1 1 2 2 1 2 2 1 2 1 2 3 2 2 2 1 3 3 P:x D:xy P:x D:xy P:x D:z2 D:z2 P:x P:z D:x2-y2 P:y P:y D:x2-y2 P:z D:yz P:y P:x P:z S P:y P:x S P:x -7.014 -3.734 -7.014 -3.734 -7.014 -3.734 -3.734 -7.014 -7.014 -3.734 -7.014 -7.014 -3.734 -7.014 -3.734 -7.014 3.474 -0.555 -4.108 -7.014 -9.088 0.830 3.474 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 0.00 0.00 1.00 1.33 1.33 0.00 0.00 4 2 3 1 8 2 1 10 9 1 10 3 2 8 2 4 4 1 2 9 12 1 3 S Mo S Mo S Mo Mo S S Mo S S Mo S Mo S S Mo Mo S O Mo S -0.967 0.00 88 A 13.64 12.58 11.46 9.82 7.51 4.06 3.31 3.22 3.17 2.65 2.63 2.61 -2.41 2.29 2.06 -1.91 1.63 -1.61 1.50 1.48 -1.16 1.16 1.15 1.14 1.13 1.08 1.07 2 2 1 2 1 2 2 2 1 1 1 2 3 2 1 3 2 3 2 2 3 2 2 2 1 1 1 P:z P:x D:xz P:y D:xz P:x P:z P:x D:xy P:z P:x P:y S P:z D:z2 P:x P:x S D:xz P:x P:z P:y P:z S D:yz D:xz D:z2 -7.014 -7.014 -3.734 -7.014 -3.734 -7.014 -7.014 -7.014 -3.734 -9.088 -9.088 -7.014 5.346 -7.014 -3.734 3.474 -7.014 5.346 3.575 -7.014 3.474 -7.014 -7.014 -17.267 -3.734 11.667 -3.734 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.00 0.00 1.33 0.00 0.00 1.33 0.00 1.33 1.33 2.00 1.00 0.00 1.00 9 10 1 9 2 8 10 7 2 11 12 7 10 3 2 10 4 7 2 9 9 8 5 10 2 10 1 S S Mo S Mo S S S Mo O O S S S Mo S S S Mo S S S S S Mo S Mo -0.682 0.00 89 A 13.27 8.83 8.69 6.35 6.19 6.17 5.78 5.26 4.96 4.42 -3.56 3.44 3.42 3.12 -2.95 2.54 2.34 2.32 2.20 -1.60 -1.59 1.39 1.36 1.23 -1.20 1.16 1.03 1 1 2 1 1 2 2 1 2 2 3 2 1 1 3 2 2 2 3 2 3 2 1 2 2 2 3 D:z2 S P:z P:z D:xz P:x S D:xz P:z P:z S S D:yz P:z P:z P:z P:y P:y S S S P:x D:z2 P:y D:z2 P:z P:y -3.734 -6.494 -7.014 -9.088 -3.734 -7.014 -4.108 -3.734 -0.555 -7.014 5.346 2.470 -3.734 -9.088 3.474 -7.014 -7.014 -7.014 0.830 -4.108 5.346 -7.014 -3.734 -7.014 3.575 -0.555 3.474 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 0.00 1.33 0.00 0.00 1.00 1.33 0.00 1.33 1.33 1.33 0.00 1.00 0.00 1.33 1.00 1.33 0.00 0.00 0.00 2 13 8 12 1 10 2 2 2 9 7 13 1 11 8 10 9 10 1 1 9 9 1 7 2 1 9 Mo H S O Mo S Mo Mo Mo S S H Mo O S S S S Mo Mo S S Mo S Mo Mo S -0.402 0.00 90 A 28.87 21.42 12.39 10.71 7.22 -6.53 5.25 4.76 4.62 3.53 -2.56 2.26 1.69 1.61 -1.57 1.49 -1.43 -1.37 -1.34 1.26 1.23 1.17 1.08 -1.03 1 3 2 2 2 3 3 2 2 1 3 2 1 2 3 1 3 3 3 2 1 2 1 3 S S S S P:y S S P:z S D:z2 P:y P:z D:xz P:y S D:xz P:z S P:z S P:z P:z D:yz S -6.494 0.830 2.470 -4.108 -7.014 5.346 0.830 -7.014 -4.108 -3.734 3.474 -7.014 -3.734 -7.014 41.412 -3.734 3.474 5.346 3.474 -17.267 -9.088 -7.014 11.667 5.346 1.00 0.00 0.00 1.00 1.33 0.00 0.00 1.33 1.00 1.00 0.00 1.33 1.00 1.33 0.00 1.00 0.00 0.00 0.00 2.00 1.33 1.33 0.00 0.00 13 2 13 2 7 7 1 7 1 2 7 9 2 10 13 1 7 10 9 7 12 8 7 4 H Mo H Mo S S Mo S Mo Mo S S Mo S H Mo S S S S O S S S -0.350 0.00 91 A 15.71 10.55 10.22 7.70 6.42 5.57 5.50 5.38 5.10 4.48 -4.00 3.75 3.50 3.24 -3.13 2.70 2.39 2.18 1.82 -1.14 1.12 1.11 1.04 1 1 2 2 2 2 1 2 2 2 3 1 2 1 3 1 2 2 1 3 2 2 3 D:x2-y2 D:xy P:y P:y P:z P:y D:yz P:x P:y P:x S D:yz P:z D:x2-y2 S D:xy S S P:y S S P:y P:y -3.734 -3.734 -7.014 -7.014 -7.014 -7.014 -3.734 -7.014 -7.014 -7.014 5.346 -3.734 -7.014 -3.734 5.346 -3.734 -17.267 -17.267 -9.088 5.346 -17.267 -0.555 3.474 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.00 1.33 1.00 0.00 1.00 2.00 2.00 1.33 0.00 2.00 0.00 0.00 1 1 4 6 6 3 1 5 5 3 6 2 5 2 5 2 6 5 12 4 4 2 6 Mo Mo S S S S Mo S S S S Mo S Mo S Mo S S O S S Mo S -0.026 0.00 92 A 37.58 33.65 23.25 6.78 5.44 -4.26 3.97 3.65 -3.28 -2.65 -2.18 -1.95 -1.76 -1.67 -1.42 1.37 1.35 -1.35 -1.30 -1.27 1.15 2 3 1 2 3 3 2 2 3 3 2 3 3 3 3 2 2 3 3 2 1 S S S P:y S P:y P:z S S S S S P:z S P:x P:z P:x P:x S P:x D:yz -4.108 0.830 -6.494 -7.014 0.830 3.474 -7.014 2.470 5.346 5.346 -4.108 5.346 3.474 5.346 3.474 -7.014 -7.014 3.474 5.346 -0.555 11.667 1.00 0.00 1.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 1 1 13 7 2 7 7 13 7 5 2 3 7 6 3 9 10 10 4 2 7 Mo Mo H S Mo S S H S S Mo S S S S S S S S Mo S 0.619 0.00 93 A 50.26 27.79 27.29 15.82 6.88 -5.34 -4.23 -3.84 -3.83 -2.93 -2.17 -2.12 -1.76 1.54 -1.39 -1.33 -1.32 -1.31 -1.31 1.16 -1.14 1.13 -1.08 2 3 2 3 1 2 2 3 3 3 3 3 2 2 2 3 2 3 3 4 2 2 3 S S S S S P:x P:x P:x P:y S S P:x P:z P:y P:y P:y D:xz P:z P:z S P:y S S -4.108 0.830 -4.108 0.830 -6.494 -0.555 -0.555 3.474 3.474 5.346 5.346 3.474 -0.555 -7.014 -0.555 3.474 3.575 3.474 3.474 10.873 -0.555 2.470 5.346 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 2 1 1 13 1 2 4 7 6 5 3 2 7 2 8 1 8 7 2 1 13 8 Mo Mo Mo Mo H Mo Mo S S S S S Mo S Mo S Mo S S Mo Mo H S 1.749 0.00 94 A 19.85 9.99 9.82 9.72 9.17 -8.39 5.94 5.90 -5.29 5.28 -3.30 2.97 2.80 2.76 2.34 2.34 2.22 2.21 2.06 1.87 1.82 1.79 1.68 1.67 -1.26 1.24 1.23 1.12 1.10 -1.03 1.01 2 2 3 2 3 3 2 3 3 3 3 2 3 3 3 1 3 3 3 2 2 2 3 3 3 2 1 3 2 3 2 S P:x P:y P:z P:x S D:xz P:z S P:x S D:z2 P:z P:z P:y D:yz P:z P:x P:z D:xz P:y P:z S P:z S P:x D:xy P:x S S P:y 2.470 -0.555 3.474 -0.555 3.474 5.346 3.575 3.474 5.346 3.474 5.346 3.575 3.474 3.474 3.474 11.667 3.474 3.474 3.474 3.575 -7.014 -7.014 5.346 3.474 5.346 -0.555 11.667 3.474 -4.108 0.830 -0.555 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 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 13 1 3 2 8 3 2 8 8 3 5 1 3 9 7 7 10 6 7 1 7 7 7 5 9 2 10 5 2 2 1 H Mo S Mo S S Mo S S S S Mo S S S S S S S Mo S S S S S Mo S S Mo Mo Mo 1.921 0.00 95 A 43.80 18.99 18.54 -10.80 -10.16 4.27 3.67 -3.32 3.31 2.61 2.59 2.51 2.49 2.36 -2.11 1.47 1.45 1.42 1.27 1.27 1.26 1.16 1.16 1.15 -1.06 1.02 2 3 3 3 3 3 3 4 2 2 2 2 3 2 3 2 3 3 3 2 2 2 3 2 2 1 P:z P:z P:z S S P:x S S P:z D:yz S D:xz P:z D:xz P:y S P:x P:x P:x P:z P:x P:z P:x P:x S D:xy -0.555 3.474 3.474 5.346 5.346 3.474 0.830 10.873 -0.555 3.575 -4.108 3.575 3.474 3.575 3.474 2.470 3.474 3.474 3.474 -7.014 -7.014 -7.014 3.474 -0.555 -4.108 11.667 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 1.33 0.00 0.00 1.00 0.00 1 5 6 6 5 6 1 1 2 2 1 2 3 1 6 13 4 5 3 5 6 6 8 2 2 6 Mo S S S S S Mo Mo Mo Mo Mo Mo S Mo S H S S S S S S S Mo Mo S 2.212 0.00 96 A 32.21 -25.47 24.06 11.63 9.43 5.70 4.28 3.72 3.71 3.08 3.00 2.42 1.98 1.83 1.74 1.62 1.51 1.51 -1.40 1.40 1.26 1.25 -1.22 1.19 1.09 1.02 3 3 2 2 2 3 3 3 3 3 2 2 3 2 2 3 3 2 2 3 2 3 3 2 2 2 P:y S P:y P:y P:x P:y P:y P:z P:z P:x S P:z P:x D:z2 D:z2 P:y P:x D:x2-y2 P:x P:x D:xy P:y S D:xz S D:xz 3.474 5.346 -0.555 -0.555 -0.555 3.474 3.474 3.474 3.474 3.474 -17.267 -0.555 3.474 3.575 3.575 3.474 3.474 3.575 -0.555 3.474 3.575 3.474 5.346 3.575 -4.108 3.575 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1.00 0.00 4 4 1 2 2 8 5 7 9 4 4 2 8 1 2 6 10 1 1 7 2 7 6 1 1 2 S S Mo Mo Mo S S S S S S Mo S Mo Mo S S Mo Mo S Mo S S Mo Mo Mo 2.344 0.00 97 A 12.28 11.58 11.09 10.34 -10.11 9.53 -8.33 8.05 7.46 4.32 3.75 3.61 3.61 3.37 3.25 3.19 3.08 2.94 2.16 2.04 1.75 1.51 -1.36 1.35 -1.25 1.22 1.20 1.18 -1.13 1.11 1.01 3 2 2 3 3 3 3 3 2 2 3 2 3 2 2 3 3 2 2 3 2 3 3 3 3 3 2 2 2 2 1 P:y P:x D:x2-y2 P:x S P:y S P:z P:y P:x P:x S P:x D:yz P:z P:y P:y D:xz S P:x D:xz P:z S S S P:z P:z D:z2 S P:y D:yz 3.474 -0.555 3.575 3.474 5.346 3.474 5.346 3.474 -0.555 -0.555 3.474 -4.108 3.474 3.575 -0.555 3.474 3.474 3.575 2.470 3.474 3.575 3.474 5.346 0.830 5.346 3.474 -7.014 3.575 -4.108 -7.014 11.667 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 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 1.33 0.00 1.00 1.33 0.00 7 2 2 8 8 3 3 8 2 1 7 1 10 2 2 8 9 1 13 9 2 7 10 1 9 10 8 1 2 4 9 S Mo Mo S S S S S Mo Mo S Mo S Mo Mo S S Mo H S Mo S S Mo S S S Mo Mo S S 2.652 0.00 98 A 13.88 13.86 10.89 9.88 7.70 6.62 -6.33 5.05 4.73 4.01 -3.94 3.74 -3.33 3.10 2.91 2.64 -2.37 2.35 2.34 2.28 2.17 2.12 -1.74 1.67 -1.62 1.48 1.32 1.30 1.25 1.25 1.13 -1.08 1.04 3 2 2 2 3 2 3 3 3 3 3 2 3 3 3 3 3 2 2 3 1 3 3 2 3 3 2 3 2 2 2 2 3 P:x S S P:z P:x P:x S P:z S P:x S P:y P:y P:z P:y P:z S P:y S P:y D:yz P:x S D:xz P:y S P:z P:z S P:y P:x P:z P:x 3.474 -4.108 2.470 -0.555 3.474 -0.555 5.346 3.474 0.830 3.474 5.346 -0.555 3.474 3.474 3.474 3.474 5.346 -7.014 -4.108 3.474 11.667 3.474 5.346 3.575 3.474 0.830 -7.014 3.474 -17.267 -7.014 -7.014 -0.555 3.474 0.00 1.00 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 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 2.00 1.33 1.33 0.00 0.00 9 2 13 2 10 1 3 8 2 7 8 2 3 3 10 7 9 3 1 7 7 5 4 1 4 1 7 10 3 7 8 1 6 S Mo H Mo S Mo S S Mo S S Mo S S S S S S Mo S S S S Mo S Mo S S S S S Mo S 2.799 0.00 99 A 15.13 -11.86 11.49 9.12 8.58 8.02 6.92 6.20 5.99 5.69 5.48 4.38 3.39 3.29 -3.09 2.26 1.77 1.77 1.77 -1.68 1.62 1.52 1.47 1.46 1.43 -1.41 -1.19 1.11 1.07 -1.03 1.03 3 2 2 3 3 3 3 2 3 2 3 3 2 3 2 2 2 3 3 3 2 2 3 2 1 4 2 2 1 2 4 P:y P:x D:xz P:x P:y P:z P:y D:xy P:x S S P:z D:z2 P:y D:z2 P:z D:x2-y2 P:x P:z P:z D:yz D:yz P:z D:xz D:xy S P:x S D:xy S S 3.474 -0.555 3.575 3.474 3.474 3.474 3.474 3.575 3.474 -4.108 0.830 3.474 3.575 3.474 3.575 -0.555 3.575 3.474 3.474 3.474 3.575 3.575 3.474 3.575 -3.734 10.873 -0.555 -4.108 11.667 24.659 10.873 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 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 1.00 0.00 0.00 1.00 0.00 0.00 0.00 6 2 2 5 5 9 3 1 4 1 1 10 2 4 1 1 1 8 7 8 2 1 6 1 1 2 1 2 5 11 1 S Mo Mo S S S S Mo S Mo Mo S Mo S Mo Mo Mo S S S Mo Mo S Mo Mo Mo Mo Mo S O Mo 2.854 0.00 100 A 12.76 12.26 10.00 8.84 8.73 7.78 6.71 -6.42 -5.65 5.63 4.85 4.50 4.32 -3.79 2.92 2.48 2.24 2.17 2.15 1.98 1.96 -1.56 -1.52 -1.50 1.34 1.25 1.19 1.18 -1.18 1.12 1.11 1.11 -1.05 2 2 3 3 3 3 2 2 3 2 3 3 3 3 2 3 3 3 3 3 3 3 3 2 3 2 2 3 3 3 3 3 2 S S P:z S P:z S D:x2-y2 P:y S D:yz P:z P:x P:x P:y D:xy P:y P:y P:z P:x P:z P:x P:y P:z P:z P:y P:y P:y P:x S P:z S P:y D:xz -4.108 -4.108 3.474 0.830 3.474 0.830 3.575 -0.555 5.346 3.575 3.474 3.474 3.474 3.474 3.575 3.474 3.474 3.474 3.474 3.474 3.474 3.474 3.474 -0.555 3.474 -7.014 -7.014 3.474 5.346 3.474 5.346 3.474 3.575 1.00 1.00 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 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1 2 10 2 3 1 2 2 4 2 6 10 6 4 2 7 8 7 4 4 8 3 8 1 5 4 3 5 9 9 7 6 1 Mo Mo S Mo S Mo Mo Mo S Mo S S S S Mo S S S S S S S S Mo S S S S S S S S Mo 2.982 0.00 101 A 15.96 -10.29 10.24 8.76 -8.36 8.24 7.79 7.48 7.48 5.58 5.00 4.49 4.49 3.47 3.00 2.99 -2.67 2.65 2.61 2.56 2.36 2.23 1.98 -1.79 1.74 1.47 -1.41 1.32 1.24 1.11 3 2 2 2 2 3 3 2 3 2 2 3 3 3 3 2 3 3 2 3 3 3 3 3 2 3 2 3 2 2 P:y P:y D:yz D:xy P:y P:x P:y D:x2-y2 P:z P:x D:x2-y2 P:y P:x P:z P:z D:z2 S P:y D:xz P:x P:z P:z P:y S D:z2 P:x P:z P:z D:xy P:x 3.474 -0.555 3.575 3.575 -0.555 3.474 3.474 3.575 3.474 -0.555 3.575 3.474 3.474 3.474 3.474 3.575 5.346 3.474 3.575 3.474 3.474 3.474 3.474 5.346 3.575 3.474 -0.555 3.474 3.575 -0.555 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 8 2 2 2 1 4 5 2 4 2 1 6 6 5 10 1 8 3 2 3 3 6 10 4 2 5 2 8 1 1 S Mo Mo Mo Mo S S Mo S Mo Mo S S S S Mo S S Mo S S S S S Mo S Mo S Mo Mo 3.149 0.00 102 A 15.23 10.87 9.84 9.69 8.06 7.24 6.68 5.67 4.93 3.79 3.29 -2.86 -2.53 2.07 2.00 1.92 1.89 1.59 1.53 1.47 -1.28 1.23 -1.12 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 2 2 1 3 P:z P:x P:y P:y P:z P:y D:xz P:z P:y P:z S S S P:x P:x P:z P:z P:x D:xy P:z P:z D:xz S 3.474 3.474 3.474 3.474 3.474 3.474 3.575 3.474 3.474 3.474 2.470 5.346 5.346 3.474 3.474 3.474 3.474 3.474 3.575 -0.555 -0.555 11.667 5.346 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 9 10 7 6 10 8 1 7 10 8 13 10 8 5 8 4 6 7 2 2 1 10 6 S S S S S S Mo S S S H S S S S S S S Mo Mo Mo S S -22.234 1.00 41 A 90.33 1.94 1.80 1.60 1.29 1.13 1 1 1 1 2 1 S D:xz D:z2 P:z S D:yz -24.021 -3.734 -3.734 -38.601 -4.108 -3.734 2.00 1.00 1.00 2.00 1.00 1.00 11 1 1 1 1 1 O Mo Mo Mo Mo Mo -21.867 1.00 42 A 90.73 3.93 1.89 1.77 1 1 1 2 S D:z2 P:z S -24.021 -3.734 -38.601 -4.108 2.00 1.00 2.00 1.00 12 2 2 2 O Mo Mo Mo -20.353 1.00 43 A 46.31 21.74 20.20 2.57 2.11 2.08 1.83 1.30 1.13 2 2 2 2 1 2 2 2 2 S S S P:x S P:z S P:z P:y -17.267 -17.267 -17.267 -7.014 -6.494 -7.014 -17.267 -7.014 -7.014 2.00 2.00 2.00 1.33 1.00 1.33 2.00 1.33 1.33 9 10 7 9 13 10 8 7 7 S S S S H S S 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-17.267 -3.734 -3.734 -0.555 -3.734 -3.734 2.00 2.00 1.00 1.00 0.00 1.00 1.00 3 4 1 2 2 1 2 S S Mo Mo Mo Mo Mo -14.645 1.00 49 A 46.50 46.17 1.94 1.76 1.39 2 2 1 2 2 S S D:yz P:y P:y -17.267 -17.267 -3.734 -7.014 -7.014 2.00 2.00 1.00 1.33 1.33 6 5 1 5 6 S S Mo S S -14.477 1.00 50 A 32.79 25.13 17.76 7.07 5.04 4.04 2.03 1.02 2 2 2 2 2 1 2 2 S S S S P:y S P:z P:x -17.267 -17.267 -17.267 -17.267 -7.014 -6.494 -7.014 -7.014 2.00 2.00 2.00 2.00 1.33 1.00 1.33 1.33 10 9 8 7 7 13 9 9 S S S S S H S S -10.709 1.00 51 A 27.48 17.29 15.20 10.52 5.28 3.49 2.82 2.17 1.93 1.89 1.62 1.59 1.25 2 2 1 2 2 2 2 2 2 2 2 2 2 P:y P:z S P:x P:y P:z S P:z P:y P:y P:x P:z S -7.014 -7.014 -6.494 -7.014 -7.014 -7.014 -17.267 -7.014 -7.014 -7.014 -7.014 -7.014 -17.267 1.33 1.33 1.00 1.33 1.33 1.33 2.00 1.33 1.33 1.33 1.33 1.33 2.00 7 9 13 10 9 7 10 8 10 8 8 10 8 S S H S S S S S S S S S S -9.471 1.00 52 A 17.86 11.39 11.22 7.52 6.30 5.75 5.73 5.53 4.48 3.68 3.34 3.11 2.15 1.04 2 2 2 1 2 2 2 2 2 2 2 2 2 2 P:x P:z 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3.06 2.93 2.64 2.24 1.93 1.47 1.31 1.29 1.07 1.06 1.01 1.00 2 1 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 2 3 1 P:x P:x P:y P:x P:z P:x P:y P:z P:z P:x S P:z D:x2-y2 D:xz P:x P:x P:y D:xy P:x P:y D:z2 P:y S D:yz -7.014 -9.088 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -4.108 -7.014 -3.734 -3.734 -7.014 -9.088 -9.088 -3.734 -7.014 -9.088 -3.734 -7.014 0.830 -3.734 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 0.00 1.00 6 12 5 9 10 3 4 5 7 8 1 6 2 2 4 11 12 2 5 11 2 6 1 2 S O S S S S S S S S Mo S Mo Mo S O O Mo S O Mo S Mo Mo -8.483 1.00 60 A 20.59 8.76 7.27 6.27 5.76 4.95 4.64 3.94 3.47 3.39 3.12 2.90 2.58 2.30 2.18 1.44 1.30 1.23 1.22 1.08 2 2 2 1 2 1 2 2 1 1 1 2 2 2 2 2 1 2 1 2 P:z P:x P:y P:z P:z P:z P:x P:x D:xy D:z2 P:x P:x S P:z S P:z D:yz P:x S P:x -7.014 -7.014 -7.014 -9.088 -7.014 -9.088 -7.014 -7.014 -3.734 -3.734 -9.088 -7.014 -17.267 -7.014 -4.108 -7.014 -3.734 -7.014 -6.494 -7.014 1.33 1.33 1.33 1.33 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S O O S Mo Mo Mo S S S -7.815 1.00 63 A 20.22 7.58 6.12 5.51 4.48 4.38 3.64 3.40 3.37 3.14 3.13 3.13 2.70 2.58 2.20 2.05 2.00 1.75 1.74 1.52 1.25 1.19 1.06 2 1 1 2 2 1 2 1 2 2 2 1 2 2 1 2 2 2 2 1 2 2 2 P:y D:x2-y2 D:xy P:x P:y D:x2-y2 P:x P:y P:x P:z P:x D:yz P:z P:x P:x P:z S P:z S D:yz P:z P:y P:y -7.014 -3.734 -3.734 -7.014 -7.014 -3.734 -7.014 -9.088 -7.014 -7.014 -7.014 -3.734 -7.014 -7.014 -9.088 -7.014 -17.267 -7.014 -4.108 -3.734 -7.014 -7.014 -7.014 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 2.00 1.33 1.00 1.00 1.33 1.33 1.33 4 2 1 3 8 1 5 12 4 5 9 1 4 8 11 8 4 3 2 2 7 10 5 S Mo Mo S S Mo S O S S S Mo S S O S S S Mo Mo S S S -7.573 1.00 64 A 18.15 10.74 8.50 7.64 5.99 5.05 4.94 4.27 3.43 3.35 2.85 2.08 1.81 1.78 1.25 1.20 1.04 2 2 2 1 1 2 1 2 2 2 2 1 2 1 1 2 2 P:y P:y P:z D:x2-y2 P:x P:x P:y P:z P:y P:x S D:xz S P:y P:x P:y S -7.014 -7.014 -7.014 -3.734 -9.088 -7.014 -9.088 -7.014 -7.014 -7.014 -4.108 -3.734 -17.267 -9.088 -9.088 -7.014 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-7.014 -7.014 -7.014 -0.555 -3.734 -7.014 -9.088 -3.734 -4.108 -7.014 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.00 1.33 1.33 1.00 1.00 1.33 6 5 11 3 5 4 8 8 12 10 3 10 4 1 2 4 11 2 2 9 S S O S S S S S O S S S S Mo Mo S O Mo Mo S -7.028 1.00 67 A 16.80 12.70 9.25 9.21 4.65 3.81 3.41 3.36 3.27 3.13 2.90 2.90 2.66 2.60 1.43 1.43 1.40 1.31 1.28 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 1 1 P:x P:x P:x P:y P:z P:x P:y P:y P:y P:z D:xy P:x P:x P:y P:x P:x P:z D:x2-y2 D:xy -7.014 -9.088 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -3.734 -7.014 -0.555 -7.014 -7.014 -7.014 -9.088 -3.734 -3.734 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.00 1.33 1.33 1.33 1.33 1.00 1.00 4 12 6 8 8 10 5 4 10 5 2 8 2 3 9 5 12 2 1 S O S S S S S S S S Mo S Mo S S S O Mo Mo -6.837 1.00 68 A 16.71 16.63 9.25 7.01 4.54 4.52 4.42 4.30 3.70 3.40 3.17 3.03 3.01 2.76 2.00 1.31 1.16 2 2 2 2 2 2 1 1 2 2 1 2 1 2 1 2 2 P:x P:x P:y P:y P:z P:z P:y D:x2-y2 P:y P:z D:x2-y2 P:y 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1 1 P:y P:x P:z P:y P:x P:z P:y D:yz P:z P:x P:y P:z P:x D:x2-y2 P:z P:x P:z P:x P:y D:xy D:xz -7.014 -7.014 -7.014 -9.088 -7.014 -7.014 -9.088 -3.734 -7.014 -7.014 -7.014 -7.014 -9.088 -3.734 -7.014 -7.014 -7.014 -9.088 -7.014 -3.734 -3.734 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 3 7 6 12 5 3 11 1 5 4 4 7 11 2 10 6 4 12 6 1 1 S S S O S S O Mo S S S S O Mo S S S O S Mo Mo -6.188 1.00 71 A 23.69 17.81 11.38 4.71 3.89 3.73 3.20 2.97 2.19 1.85 1.73 1.70 1.68 1.48 1.44 1.33 1.25 1.09 1.01 2 2 2 2 2 2 2 2 2 1 1 1 1 1 2 2 2 1 1 P:z P:z P:y P:x P:y P:x P:x P:z P:z S D:xy P:z D:xy P:z P:z P:z S D:x2-y2 D:yz -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -6.494 -3.734 -9.088 -3.734 -9.088 -7.014 -7.014 -17.267 -3.734 -3.734 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 2.00 1.00 1.00 9 4 9 9 8 8 7 6 8 13 2 11 1 12 3 7 10 2 2 S S S S S S S S S H Mo O Mo O S S S Mo Mo -6.170 1.00 72 A 31.31 10.23 6.99 5.07 4.73 4.20 4.04 2.55 2.50 2.37 1.70 1.61 1.53 1.46 1.46 1.41 1.39 1.20 1.14 1.08 1.04 2 2 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 2 2 1 2 P:x P:z P:z P:z P:y P:z P:z P:y P:x D:yz P:x P:z P:x P:z P:x D:xy P:x P:x S P:z P:y -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -9.088 -7.014 -3.734 -7.014 -7.014 -7.014 -9.088 -7.014 -3.734 -7.014 -7.014 -17.267 -9.088 -7.014 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 2.00 1.33 1.33 7 4 7 10 9 5 9 11 6 1 10 3 3 11 4 2 8 5 9 12 4 S S S S S S S O S Mo S S S O S Mo S S S O S -5.804 1.00 73 A 29.05 9.26 6.16 5.58 4.39 4.27 4.24 4.02 3.95 3.71 3.68 3.36 2.06 1.95 1.89 1.53 1.44 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 P:z P:z P:x P:x P:y P:x P:z P:z P:y D:x2-y2 P:z P:y D:x2-y2 P:x P:y P:z P:z -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -9.088 -3.734 -7.014 -7.014 -3.734 -7.014 -7.014 -7.014 -9.088 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 3 8 7 10 10 8 5 7 12 2 10 3 1 3 7 6 11 S S S S S S S S O Mo S S Mo S S S O -5.652 1.00 74 A 22.02 7.56 6.78 6.46 5.87 5.70 5.27 4.73 4.39 4.24 4.05 3.77 2.30 1.78 1.75 1.48 1.16 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 P:z P:z P:z P:x P:z P:y P:z P:x P:x P:y P:z P:y D:xy P:x P:x D:xy P:x -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -3.734 -7.014 -9.088 -3.734 -7.014 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 4 8 6 7 9 8 5 9 8 9 3 4 2 5 12 1 4 S S S S S S S S S S S S Mo S O Mo S -5.447 1.00 75 A 26.48 16.54 16.08 11.77 5.63 5.21 2.71 1.83 1.77 1.69 1.29 1.12 2 2 2 2 2 1 2 2 2 1 2 2 P:y P:x P:x P:y P:z P:x P:y P:z P:z D:xz P:x P:z -7.014 -7.014 -7.014 -7.014 -7.014 -9.088 -7.014 -7.014 -7.014 -3.734 -7.014 -7.014 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 10 10 8 8 8 12 7 7 9 2 9 3 S S S S S O S S S Mo S S -4.714 1.00 76 A 21.14 17.70 12.74 6.44 5.82 5.22 4.86 3.27 2.28 1.77 1.42 1.27 1.18 1.14 1.02 1 1 1 1 1 2 2 2 2 2 2 2 2 1 2 D:xy D:xy D:x2-y2 D:x2-y2 D:xz P:z P:y P:y P:z P:x P:y P:x P:x D:z2 P:x -3.734 -3.734 -3.734 -3.734 -3.734 -7.014 -7.014 -7.014 -7.014 -0.555 -7.014 -7.014 -7.014 -3.734 -7.014 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.00 1.33 1 2 1 2 1 8 3 4 6 2 5 3 4 1 10 Mo Mo Mo Mo Mo S S S S Mo S S S Mo S -4.493 1.00 77 A 23.23 21.73 16.06 15.45 9.20 7.26 1.62 1.28 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 6 5 6 6 5 4 3 S S S S S S S S -3.377 0.00 78 A 15.63 10.79 9.72 8.15 7.63 7.49 4.69 3.94 3.69 3.31 3.08 2.60 2.09 2.01 1.70 1.62 1.33 -1.28 1.10 1.09 1.07 1 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 3 1 2 2 D:x2-y2 P:z D:yz D:xy P:z P:y P:x P:z P:x P:x P:z P:y P:y P:y D:x2-y2 S P:y S P:y P:x P:z -3.734 -7.014 -3.734 -3.734 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -0.555 -7.014 -7.014 -3.734 -17.267 -7.014 5.346 -9.088 -7.014 -7.014 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.00 2.00 1.33 0.00 1.33 1.33 1.33 2 10 2 2 3 10 10 4 8 9 8 2 8 9 1 8 4 10 12 6 9 Mo S Mo Mo S S S S S S S Mo S S Mo S S S O S S -2.237 0.00 79 A 21.23 13.29 11.75 11.14 6.91 5.67 5.20 3.14 2.66 2.25 1.72 1.62 1.56 1.51 -1.37 1.36 1.35 1.24 1.21 -1.04 1.01 1 2 2 1 1 1 1 2 1 1 1 1 2 2 2 1 1 2 2 2 2 D:yz P:y P:x P:y D:x2-y2 D:xz D:yz P:y P:y P:x D:z2 D:xy P:z P:z P:y D:x2-y2 D:xy P:z P:x P:y P:x -3.734 -7.014 -7.014 -9.088 -3.734 -3.734 -3.734 -7.014 -9.088 -9.088 -3.734 -3.734 -7.014 -7.014 -0.555 -3.734 -3.734 -7.014 -7.014 9.588 -7.014 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.00 1.33 1.33 0.00 1.33 1 5 6 11 1 1 2 6 12 11 1 2 4 5 1 2 1 3 4 11 3 Mo S S O Mo Mo Mo S O O Mo Mo S S Mo Mo Mo S S O S -2.152 0.00 80 A 18.53 7.65 7.49 7.34 6.80 5.69 3.78 3.76 3.52 2.79 -2.63 2.48 2.47 2.39 2.15 2.12 2.00 1.93 1.82 1.77 1.65 1.32 1.12 1 2 1 2 1 1 1 2 2 2 3 2 1 2 1 2 2 2 2 2 1 1 1 D:z2 P:x P:x P:y D:xz D:xy P:z P:z P:z P:z S P:y D:x2-y2 P:x D:xz P:y P:z S P:y P:x D:xy P:y D:z2 -3.734 -7.014 -9.088 -7.014 -3.734 -3.734 -9.088 -7.014 -7.014 -7.014 5.346 -7.014 -3.734 -7.014 -3.734 -7.014 -7.014 -17.267 -7.014 -7.014 -3.734 -9.088 -3.734 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 1.00 1.33 1.00 1.33 1.33 2.00 1.33 1.33 1.00 1.33 1.00 1 9 11 7 1 1 11 4 10 7 9 9 1 5 2 3 3 9 10 6 2 11 2 Mo S O S Mo Mo O S S S S S Mo S Mo S S S S S Mo O Mo -2.046 0.00 81 A 16.89 16.77 9.76 7.48 7.01 6.20 5.86 -5.32 3.87 3.23 3.17 2.75 2.30 2.23 1.81 1.78 -1.72 1.50 1.42 1.36 1.21 1.15 1.11 2 2 2 1 2 2 1 3 2 2 2 1 1 1 2 2 3 2 2 1 2 1 2 P:x P:y P:z D:xz P:y P:z D:z2 S S P:y P:y P:x D:xy P:z P:z P:z S S P:x D:x2-y2 P:y D:xz P:x -7.014 -7.014 -7.014 -3.734 -7.014 -7.014 -3.734 5.346 -17.267 -7.014 -7.014 -9.088 -3.734 -9.088 -7.014 -7.014 5.346 -17.267 -7.014 -3.734 -7.014 -3.734 -7.014 1.33 1.33 1.33 1.00 1.33 1.33 1.00 0.00 2.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.00 2.00 1.33 1.00 1.33 1.00 1.33 9 7 10 1 9 7 1 9 9 10 8 11 1 11 4 5 7 7 5 2 6 2 7 S S S Mo S S Mo S S S S O Mo O S S S S S Mo S Mo S -1.713 0.00 82 A 21.05 13.49 8.76 7.58 7.45 6.88 4.30 3.65 3.53 3.31 -2.85 2.72 -2.34 2.12 1.89 1.87 1.87 1.82 1.22 1.12 1.05 1.03 2 1 1 2 2 2 1 1 2 2 3 2 3 2 1 2 2 1 2 1 1 2 P:y D:xz D:x2-y2 P:y P:z P:y D:yz D:z2 P:y P:x S P:z S S D:xy S P:x P:x P:z D:x2-y2 P:x P:x -7.014 -3.734 -3.734 -7.014 -7.014 -7.014 -3.734 -3.734 -7.014 -7.014 5.346 -7.014 5.346 -17.267 -3.734 -17.267 -7.014 -9.088 -7.014 -3.734 -9.088 -7.014 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 0.00 1.33 0.00 2.00 1.00 2.00 1.33 1.33 1.33 1.00 1.33 1.33 8 2 2 10 10 9 2 1 7 8 10 4 8 10 2 8 10 12 3 1 11 7 S Mo Mo S S S Mo Mo S S S S S S Mo S S O S Mo O S -1.684 0.00 83 A 14.03 13.54 11.02 10.06 8.90 7.94 5.79 5.57 5.34 4.34 4.09 2.27 2.03 1.51 1.28 -1.07 2 1 1 2 2 2 2 1 2 2 1 2 1 1 2 3 P:y D:yz D:x2-y2 P:y P:x P:z P:x P:y P:x P:z D:xy P:y D:xy D:xz P:y P:z -7.014 -3.734 -3.734 -7.014 -7.014 -7.014 -7.014 -9.088 -7.014 -7.014 -3.734 -7.014 -3.734 -3.734 -7.014 3.474 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 0.00 5 2 1 6 6 5 4 12 3 6 1 4 2 2 3 5 S Mo Mo S S S S O S S Mo S Mo Mo S S -1.577 0.00 84 A 12.19 11.88 9.83 9.61 9.33 5.65 5.48 4.73 4.68 4.30 3.08 2.16 2.13 1.63 1.61 1.52 1.17 1.13 1.03 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 2 2 2 2 D:xz D:x2-y2 D:z2 P:x D:xy P:x D:xy P:x D:xz D:yz D:x2-y2 P:y P:y P:z P:z D:xz P:x P:y P:y -3.734 -3.734 -3.734 -9.088 -3.734 -7.014 -3.734 -7.014 -3.734 -3.734 -3.734 -7.014 -9.088 -7.014 -7.014 3.575 -7.014 -7.014 -7.014 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 2 2 2 12 1 8 2 3 1 2 1 4 12 9 6 2 10 9 10 Mo Mo Mo O Mo S Mo S Mo Mo Mo S O S S Mo S S S -1.315 0.00 85 A 19.61 8.73 6.50 4.53 4.01 3.95 3.85 3.49 3.49 3.48 3.23 3.15 2.46 2.46 2.11 2.03 1.90 1.55 1.54 -1.52 1.47 1.38 1.29 1.27 1.19 1.18 -1.14 1.02 -1.02 1 1 2 1 2 2 1 1 2 2 1 1 1 2 2 2 1 2 2 3 2 2 2 2 2 1 3 2 2 D:z2 D:z2 P:z D:xz P:z P:z P:x P:z P:z P:y P:z D:yz D:xz P:z P:y P:z P:y P:x P:x S P:x P:z P:x P:y P:z D:yz P:z P:x D:z2 -3.734 -3.734 -7.014 -3.734 -7.014 -7.014 -9.088 -9.088 -0.555 -7.014 -9.088 -3.734 -3.734 -0.555 -7.014 -7.014 -9.088 -7.014 -0.555 5.346 -7.014 -7.014 -7.014 -7.014 -7.014 -3.734 3.474 -7.014 3.575 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.00 1.00 0.00 1.33 1.33 1.33 1.33 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.00 0.00 1.33 0.00 1 2 3 1 9 4 11 12 1 9 11 1 2 2 4 10 11 3 1 10 10 8 7 7 5 2 4 9 1 Mo Mo S Mo S S O O Mo S O Mo Mo Mo S S O S Mo S S S S S S Mo S S Mo -1.081 0.00 86 A 17.84 15.09 10.76 9.37 7.59 5.39 4.12 3.70 3.18 -2.89 -2.67 2.62 2.25 2.25 2.24 2.02 1.80 1.65 1.49 1.33 1.30 1.01 1 2 1 2 2 2 1 1 1 3 3 1 2 2 1 2 2 2 1 3 3 3 D:yz P:y D:yz P:y P:x P:y D:x2-y2 P:y P:y S S D:xy P:x P:z D:xz S S P:z P:x P:y P:y P:x -3.734 -7.014 -3.734 -7.014 -7.014 -7.014 -3.734 -9.088 -9.088 5.346 5.346 -3.734 -7.014 -7.014 -3.734 -17.267 -17.267 -7.014 -9.088 3.474 3.474 3.474 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.00 0.00 1.00 1.33 1.33 1.00 2.00 2.00 1.33 1.33 0.00 0.00 0.00 1 6 2 5 5 3 2 12 11 6 5 2 4 4 1 6 5 6 11 6 3 4 Mo S Mo S S S Mo O O S S Mo S S Mo S S S O S S S -0.922 0.00 87 A 18.78 17.51 9.67 4.57 4.07 3.63 3.53 3.07 3.07 3.05 2.88 2.64 -2.41 -2.38 2.19 -2.08 2.06 1.96 1.92 1.89 1.86 1.84 -1.68 1.51 -1.50 1.43 1.36 1.26 1.23 1.17 1.13 1.09 1.01 2 2 2 1 1 2 1 2 1 1 2 2 3 3 1 3 2 2 2 2 2 2 2 2 3 3 1 1 1 1 1 2 2 P:x P:z P:y D:xz D:z2 P:z D:xz P:x P:z D:xy P:x P:y P:x S D:x2-y2 P:z P:x P:z P:y P:x S P:y S P:y S S D:xz D:yz P:z D:xy D:xz P:z D:xz -7.014 -7.014 -7.014 -3.734 -3.734 -7.014 -3.734 -7.014 -9.088 -3.734 -7.014 -7.014 3.474 5.346 -3.734 3.474 -7.014 -0.555 -7.014 -7.014 -4.108 -7.014 -4.108 -7.014 5.346 0.830 11.667 -3.734 -9.088 -3.734 11.667 -7.014 3.575 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 0.00 0.00 1.00 0.00 1.33 0.00 1.33 1.33 1.00 1.33 1.00 1.33 0.00 0.00 0.00 1.00 1.33 1.00 0.00 1.33 0.00 10 9 9 1 1 10 2 7 11 1 3 10 10 7 1 9 9 1 4 4 2 7 1 8 10 1 10 1 12 2 9 8 2 S S S Mo Mo S Mo S O Mo S S S S Mo S S Mo S S Mo S Mo S S Mo S Mo O Mo S S Mo -0.872 0.00 88 A 14.38 11.55 11.39 9.17 6.47 6.00 5.88 5.75 3.73 3.16 2.93 2.12 1.96 1.86 1.79 1.34 1.18 1.18 -1.16 -1.00 1 2 2 1 2 1 1 1 1 2 1 1 1 2 2 2 2 2 3 3 D:xy P:x P:x D:z2 P:x D:xz D:yz D:xz P:x P:y D:x2-y2 D:xy D:x2-y2 P:z P:z P:y P:z P:y P:x S -3.734 -7.014 -7.014 -3.734 -7.014 -3.734 -3.734 -3.734 -9.088 -7.014 -3.734 -3.734 -3.734 -7.014 -7.014 -7.014 -7.014 -7.014 3.474 5.346 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 2 8 4 2 3 2 2 1 12 3 2 1 1 3 8 10 4 9 3 10 Mo S S Mo S Mo Mo Mo O S Mo Mo Mo S S S S S S S -0.591 0.00 89 A 14.91 13.80 7.53 7.52 6.01 5.76 5.47 -5.07 5.06 4.42 4.22 2.94 2.91 -2.87 2.58 2.20 2.14 2.11 1.93 1.69 -1.65 -1.59 1.57 1.46 -1.22 1.18 1.02 1 1 2 2 1 2 2 3 2 1 1 3 2 3 2 2 1 1 2 2 3 2 2 2 2 3 2 S D:z2 S P:z P:z S P:z S P:x D:xz D:xz S P:z P:z P:y P:y D:yz P:z P:z P:y S S P:z P:z D:z2 P:y S -6.494 -3.734 -4.108 -7.014 -9.088 2.470 -0.555 5.346 -7.014 -3.734 -3.734 0.830 -7.014 3.474 -7.014 -7.014 -3.734 -9.088 -7.014 -7.014 5.346 -4.108 -7.014 -7.014 3.575 3.474 -17.267 1.00 1.00 1.00 1.33 1.33 0.00 0.00 0.00 1.33 1.00 1.00 0.00 1.33 0.00 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.00 1.33 1.33 0.00 0.00 2.00 13 2 2 8 12 13 2 7 10 2 1 1 9 8 7 9 1 11 10 10 9 1 7 3 2 9 7 H Mo Mo S O H Mo S S Mo Mo Mo S S S S Mo O S S S Mo S S Mo S S -0.362 0.00 90 A 22.81 20.82 10.11 8.10 5.78 5.77 5.39 5.14 -4.97 3.92 2.96 2.64 2.44 2.42 2.23 -2.18 1.97 1.78 -1.53 -1.25 -1.25 1.12 -1.08 1 3 2 2 1 2 2 3 3 2 2 1 2 2 1 3 1 2 3 3 3 1 3 S S S S D:z2 P:y S S S P:z P:z D:xz P:y P:z D:xz P:y P:z P:x P:z S S P:z P:z -6.494 0.830 2.470 -4.108 -3.734 -7.014 -4.108 0.830 5.346 -7.014 -7.014 -3.734 -7.014 -7.014 -3.734 3.474 -9.088 -7.014 3.474 41.412 5.346 -9.088 3.474 1.00 0.00 0.00 1.00 1.00 1.33 1.00 0.00 0.00 1.33 1.33 1.00 1.33 1.33 1.00 0.00 1.33 1.33 0.00 0.00 0.00 1.33 0.00 13 2 13 2 2 7 1 1 7 7 9 2 10 8 1 7 12 10 9 13 10 11 7 H Mo H Mo Mo S Mo Mo S S S Mo S S Mo S O S S H S O S -0.288 0.00 91 A 14.97 10.48 9.51 6.66 6.28 6.03 4.90 4.71 4.70 4.53 4.21 3.94 -3.87 3.70 3.04 -2.60 2.22 2.00 1.89 -1.40 1.25 1.06 1 2 1 2 2 2 1 2 1 2 1 2 3 1 2 3 2 1 2 3 2 2 D:x2-y2 P:y D:xy P:y P:y P:z D:yz P:x D:x2-y2 P:y D:yz P:x S D:xy P:z S S P:y S S S P:y -3.734 -7.014 -3.734 -7.014 -7.014 -7.014 -3.734 -7.014 -3.734 -7.014 -3.734 -7.014 5.346 -3.734 -7.014 5.346 -17.267 -9.088 -17.267 5.346 -17.267 -0.555 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.33 0.00 1.00 1.33 0.00 2.00 1.33 2.00 0.00 2.00 0.00 1 4 1 6 3 6 1 5 2 5 2 3 6 2 5 5 6 12 5 4 4 2 Mo S Mo S S S Mo S Mo S Mo S S Mo S S S O S S S Mo -0.004 0.00 92 A 38.53 34.51 22.59 6.61 -4.06 3.93 3.86 3.45 -3.30 -3.18 -2.87 -1.98 1.78 -1.65 -1.61 1.57 -1.55 -1.51 -1.37 1.27 -1.10 1.10 2 3 1 2 3 2 3 2 2 3 3 3 2 3 3 2 3 3 2 2 3 1 S S S P:y P:y P:z S S S S S S P:x P:z S P:z P:x P:x P:x P:y S D:yz -4.108 0.830 -6.494 -7.014 3.474 -7.014 0.830 2.470 -4.108 5.346 5.346 5.346 -7.014 3.474 5.346 -7.014 3.474 3.474 -0.555 -7.014 5.346 11.667 1.00 0.00 1.00 1.33 0.00 1.33 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.00 0.00 1 1 13 7 7 7 2 13 2 7 5 3 10 7 6 9 3 10 2 10 4 7 Mo Mo H S S S Mo H Mo S S S S S S S S S Mo S S S 0.647 0.00 93 A 51.53 29.47 25.21 13.97 7.19 -5.37 -4.21 -3.98 -3.68 -2.85 -2.03 -2.02 -1.63 1.61 -1.42 -1.41 -1.35 -1.32 -1.25 -1.19 1.06 1.06 1.05 2 3 2 3 1 2 2 3 3 3 3 3 2 2 3 2 3 3 2 2 2 2 4 S S S S S P:x P:x P:y P:x S P:x S P:z P:y P:y P:y P:z P:z D:xz P:y S P:x S -4.108 0.830 -4.108 0.830 -6.494 -0.555 -0.555 3.474 3.474 5.346 3.474 5.346 -0.555 -7.014 3.474 -0.555 3.474 3.474 3.575 -0.555 2.470 -7.014 10.873 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 2 2 1 1 13 1 2 7 4 6 3 5 2 7 8 2 7 8 1 1 13 10 2 Mo Mo Mo Mo H Mo Mo S S S S S Mo S S Mo S S Mo Mo H S Mo 1.780 0.00 94 A 20.16 10.15 9.96 9.11 8.70 -8.32 6.10 5.46 -5.10 5.04 -3.70 3.09 2.79 2.59 2.51 2.44 2.35 2.14 2.03 1.93 1.85 1.75 1.74 1.64 1.53 -1.21 1.19 1.18 1.15 1.11 -1.11 -1.08 1.01 2 3 2 2 3 3 2 3 3 3 3 2 3 3 3 3 1 3 2 3 3 2 2 3 2 3 3 3 1 2 3 3 2 S P:y P:x P:z P:x S D:xz P:z S P:x S D:z2 P:z P:y P:z P:x D:yz P:z D:xz P:z P:z P:z P:y S P:z S P:x P:z D:xy S S S P:x 2.470 3.474 -0.555 -0.555 3.474 5.346 3.575 3.474 5.346 3.474 5.346 3.575 3.474 3.474 3.474 3.474 11.667 3.474 3.575 3.474 3.474 -7.014 -7.014 5.346 -0.555 5.346 3.474 3.474 11.667 -4.108 5.346 0.830 -0.555 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 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 13 3 1 2 8 3 2 8 8 3 5 1 9 7 3 6 7 5 1 7 10 7 7 7 1 9 5 6 10 2 6 2 2 H S Mo Mo S S Mo S S S S Mo S S S S S S Mo S S S S S Mo S S S S Mo S Mo Mo 1.935 0.00 95 A 43.35 18.77 18.43 -10.69 -9.76 3.91 3.73 3.39 -3.25 2.68 2.61 2.48 2.45 2.37 -2.04 1.95 1.50 1.47 1.36 1.30 1.19 1.19 1.16 1.14 1.01 2 3 3 3 3 3 3 2 4 3 2 2 2 2 3 2 3 3 3 2 2 3 2 2 1 P:z P:z P:z S S P:x S P:z S P:z S D:yz D:xz D:xz P:y S P:x P:x P:x P:x P:z P:x P:z P:x D:xy -0.555 3.474 3.474 5.346 5.346 3.474 0.830 -0.555 10.873 3.474 -4.108 3.575 3.575 3.575 3.474 2.470 3.474 3.474 3.474 -7.014 -7.014 3.474 -7.014 -0.555 11.667 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 1.33 0.00 0.00 1 5 6 6 5 6 1 2 1 3 1 2 1 2 6 13 3 4 8 6 5 5 6 2 6 Mo S S S S S Mo Mo Mo S Mo Mo Mo Mo S H S S S S S S S Mo S 2.259 0.00 96 A 33.20 -25.79 24.56 10.27 9.89 5.78 4.66 3.77 3.61 3.18 3.01 2.27 2.24 1.69 1.66 1.62 1.50 1.46 1.42 1.41 1.33 -1.17 -1.16 1.13 1.04 3 3 2 2 2 3 3 3 3 3 2 3 2 3 2 2 2 2 3 3 3 2 3 2 2 P:y S P:y P:x P:y P:y P:y P:z P:z P:x S P:x P:z P:y D:z2 D:z2 D:x2-y2 D:xy P:y P:x P:x P:x S S D:xz 3.474 5.346 -0.555 -0.555 -0.555 3.474 3.474 3.474 3.474 3.474 -17.267 3.474 -0.555 3.474 3.575 3.575 3.575 3.575 3.474 3.474 3.474 -0.555 5.346 -4.108 3.575 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1.00 0.00 4 4 1 2 2 8 5 7 9 4 4 8 2 6 2 1 1 2 7 7 10 1 6 1 1 S S Mo Mo Mo S S S S S S S Mo S Mo Mo Mo Mo S S S Mo S Mo Mo 2.371 0.00 97 A 11.83 11.14 10.64 10.59 -9.89 9.16 -8.33 7.89 7.79 5.15 4.18 3.98 3.73 3.52 3.44 3.24 2.85 2.81 2.50 1.68 1.68 1.67 1.50 -1.46 -1.30 -1.28 1.23 1.16 1.12 1.12 1.11 1.02 3 2 3 2 3 3 3 2 3 2 3 2 3 3 3 2 2 2 3 2 2 3 3 3 2 3 2 2 2 3 1 1 P:y P:x P:x D:x2-y2 S P:y S P:y P:z P:x P:x S P:x P:y P:y P:z D:yz D:xz P:x S D:xz P:z S S S S D:z2 P:y P:z P:z D:xy D:yz 3.474 -0.555 3.474 3.575 5.346 3.474 5.346 -0.555 3.474 -0.555 3.474 -4.108 3.474 3.474 3.474 -0.555 3.575 3.575 3.474 2.470 3.575 3.474 0.830 5.346 -4.108 5.346 3.575 -7.014 -7.014 3.474 -3.734 11.667 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.33 1.33 0.00 1.00 0.00 7 2 8 2 8 3 3 2 8 1 7 1 10 8 9 2 2 1 9 13 2 7 1 9 2 10 1 4 8 10 2 9 S Mo S Mo S S S Mo S Mo S Mo S S S Mo Mo Mo S H Mo S Mo S Mo S Mo S S S Mo S 2.686 0.00 98 A 13.89 10.78 10.75 8.79 7.53 6.32 5.79 -5.55 4.07 3.81 -3.79 3.73 3.43 3.34 3.22 -3.12 2.73 2.53 -2.41 2.20 2.16 1.95 1.79 1.68 1.46 -1.45 -1.38 1.35 1.32 1.24 1.11 -1.02 3 2 2 2 3 2 3 3 3 3 3 3 2 3 3 3 3 3 3 1 3 2 2 2 3 2 3 2 3 2 2 3 P:x S S P:z P:x P:x P:z S P:z P:z S P:x P:y S P:x P:y P:z P:y S D:yz P:y P:y D:xz S P:x P:z P:y P:z S P:y S S 3.474 -4.108 2.470 -0.555 3.474 -0.555 3.474 5.346 3.474 3.474 5.346 3.474 -0.555 0.830 3.474 3.474 3.474 3.474 5.346 11.667 3.474 -7.014 3.575 -4.108 3.474 -0.555 3.474 -7.014 0.830 -7.014 -17.267 5.346 0.00 1.00 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 1.33 0.00 1.00 0.00 0.00 0.00 1.33 0.00 1.33 2.00 0.00 9 2 13 2 10 1 8 3 3 7 8 7 2 2 5 3 10 10 9 7 7 3 1 1 6 1 4 7 1 7 3 4 S Mo H Mo S Mo S S S S S S Mo Mo S S S S S S S S Mo Mo S Mo S S Mo S S S 2.821 0.00 99 A 17.03 -10.99 10.83 9.61 7.83 7.62 7.56 7.29 6.08 5.03 4.56 3.03 -2.97 2.87 2.82 2.39 2.39 -2.37 1.88 1.84 1.54 1.44 1.41 -1.31 -1.26 1.22 1.17 1.14 -1.12 1.07 -1.04 3 2 2 3 2 3 3 3 3 2 3 2 2 3 3 2 2 2 2 2 2 3 1 2 4 1 3 4 2 3 3 P:y P:x D:xz P:y S P:x P:y S P:z D:xy P:x P:z D:z2 P:y P:z D:yz D:z2 P:x D:x2-y2 D:xz D:yz P:z D:xy S S D:xy P:x S S P:x P:z 3.474 -0.555 3.575 3.474 -4.108 3.474 3.474 0.830 3.474 3.575 3.474 -0.555 3.575 3.474 3.474 3.575 3.575 -0.555 3.575 3.575 3.575 3.474 -3.734 24.659 10.873 11.667 3.474 10.873 -4.108 3.474 3.474 0.00 0.00 0.00 0.00 1.00 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 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 6 2 2 5 1 5 3 1 9 1 4 1 1 4 6 2 2 1 1 1 1 10 1 11 2 5 10 1 2 8 8 S Mo Mo S Mo S S Mo S Mo S Mo Mo S S Mo Mo Mo Mo Mo Mo S Mo O Mo S S Mo Mo S S 2.901 0.00 100 A 18.72 10.25 9.81 9.51 7.25 -6.91 6.56 5.97 -4.94 4.36 4.31 4.10 -3.90 3.42 3.40 3.35 2.71 2.63 2.62 2.34 -2.31 -2.12 2.07 2.00 -1.86 1.83 1.74 1.57 -1.52 1.24 1.02 2 2 3 3 2 3 3 3 2 3 2 3 3 3 3 3 2 3 2 3 3 3 3 3 2 3 3 2 3 2 3 S S S P:z D:x2-y2 S P:z S P:y P:y D:yz P:z P:y P:x P:x P:x D:xy P:x D:xy P:x P:z P:y P:z P:z P:z P:z P:y P:y S P:y S -4.108 -4.108 0.830 3.474 3.575 5.346 3.474 0.830 -0.555 3.474 3.575 3.474 3.474 3.474 3.474 3.474 3.575 3.474 3.575 3.474 3.474 3.474 3.474 3.474 -0.555 3.474 3.474 -7.014 5.346 -7.014 5.346 1.00 1.00 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 1.33 0.00 1.33 0.00 2 1 2 10 2 4 3 1 2 7 2 6 4 4 6 10 1 8 2 5 8 3 9 7 1 4 8 3 3 4 7 Mo Mo Mo S Mo S S Mo Mo S Mo S S S S S Mo S Mo S S S S S Mo S S S S S S 3.027 0.00 101 A 15.29 -10.19 9.87 -8.59 7.78 7.70 7.40 7.26 7.20 6.11 5.84 4.84 4.83 3.16 2.96 2.82 2.72 2.45 2.26 2.13 2.13 -2.06 1.97 1.81 -1.72 1.61 -1.48 1.24 1.24 1.15 1.12 1.05 3 2 2 2 3 3 3 2 2 3 2 2 3 3 3 2 3 2 3 3 3 3 3 3 2 3 3 2 2 3 2 3 P:y P:y D:yz P:y P:z P:x P:y D:xy D:x2-y2 P:y D:x2-y2 P:x P:x P:z P:y D:xz P:x D:z2 P:z P:z P:x S P:z P:z P:z P:y S D:xy D:z2 P:x P:x P:z 3.474 -0.555 3.575 -0.555 3.474 3.474 3.474 3.575 3.575 3.474 3.575 -0.555 3.474 3.474 3.474 3.575 3.474 3.575 3.474 3.474 3.474 5.346 3.474 3.474 -0.555 3.474 5.346 3.575 3.575 3.474 -0.555 3.474 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 8 2 2 1 4 4 5 2 2 6 1 2 6 5 3 2 3 1 10 3 5 8 8 6 2 10 4 1 2 7 1 9 S Mo Mo Mo S S S Mo Mo S Mo Mo S S S Mo S Mo S S S S S S Mo S S Mo Mo S Mo S -67.8272 79.6301 -18.1386 -70.1583 -6.6378 -0.3655 -83.4973 Feb28-2018 00:42:03 Nodes: 1 Procs: 1 Feb28-2018 00:42:03 Nodes: 1 Procs: 1 0 Feb28-2018 00:42:04 Nodes: 1 Procs: 1 Feb28-2018 00:42:05 Nodes: 1 Procs: 1 Molybdenum (TZ2P, 3d frozen) 0 Feb28-2018 00:42:07 Nodes: 1 Procs: 1 Feb28-2018 00:42:07 Nodes: 1 Procs: 1 Oxygen (TZ2P, 1s frozen) 0 Feb28-2018 00:42:08 Nodes: 1 Procs: 1 Feb28-2018 00:42:09 Nodes: 1 Procs: 1 Sulphur (TZ2P, 1s frozen) 0 Feb28-2018 00:42:11 Nodes: 4 Procs: 48 *** (NO TITLE) *** -2 1 -3.04753464 -3.04988866 -3.05308708 -3.05447656 -3.05520228 -3.05592287 -3.05719516 -3.05797163 -3.05808664 -3.05834979 -3.05866550 -3.05872947 -3.05885044 -3.05886892 -3.05895249 -3.05900373 -3.05905897 -3.05909906 -3.05916754 -3.05921294 -3.05934136 -3.05945582 -3.05733032 -3.05898461 -3.05971356 -3.06000994 -3.06048225 -3.06154095 -3.06302166 -3.06381248 -3.06495661 -3.06553838 -3.06647041 -3.06701681 -3.06727398 -3.06731864 -3.06744418 -3.06754321 -3.06765211 -3.06775931 -3.06781153 -3.06783400 -3.06786611 -3.06792423 -3.06799591 -3.06799916 -3.06800909 -3.06800883 -3.06801804 -3.06803079 -3.06805882 -3.06810220 -3.06810510 -3.06812979 -3.06816887 -3.06820601 -3.06825299 -3.06827863 -3.06829935 -3.06831777 -3.06833477 -3.06833957 -3.06834701 -3.06833153 -3.06835825 -3.06837590 -3.06838415 -3.06834654 -3.06835417 -3.06836020 -3.06813174 -3.06825467 -3.06836772 -3.06839204 -3.06840160 -3.06839743 -3.06841487 -3.06841438 -3.06842561 -3.06843833 -3.06844230 -3.06845163 -3.06846804 GEOMETRY CONVERGED