Gaussian 16 GINC-O0382 RABBANI15 Checking optimization ES64L-G16RevA.03 21-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 141 142 992 (5D, 7F) def2TZVP 96 96 C1[X(CH5Mo6O21Pt)] C1[X(CH5Mo6O21Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1118.7161000000003 -2 2 AuxInfo=1/1/N:31,32;2;5;6;21;3;4;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC3OHH/rB:;;s1;;s1;s3;s2;s3;s1;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;s32;/rC:.286,-.86,.472;-4.448,-.367,-.194;-2.174,1.892,.897;2.686,-2.16,.185;1.102,2.774,-.808;-1.463,-1.791,-1.119;-2.233,.551,-.793;-5.796,-1.122,.531;-3.033,3.337,.675;1.85,-.284,-.908;-.513,2.542,.114;-3.339,-1.83,-.677;1.085,2.179,-2.408;2.566,2.189,.145;2.362,-.263,1.441;-5.056,.529,-1.512;-1.047,-1.25,-2.676;-1.119,-3.452,-1.072;1.672,-.4,-1.848;2.565,-.426,2.367;3.91,.738,.021;4.279,-1.166,-.108;2.876,-3.149,1.569;4.605,1.228,-1.452;4.988,1.223,1.241;2.426,-3.163,-1.171;-3.722,.665,1.18;1.201,4.475,-.897;-1.657,1.837,2.52;-1.885,.961,-1.595;-.993,-1.183,1.857;-.61,-.995,3.137;-2.012,-1.583,1.78;-1.388,-.999,3.709;/R:/0/N:31,5,21,2,6,3,4,32,13,28,24,25,8,16,17,18,7,9,29,15,23,26,10,14,12,11,27,22,1/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,21.1,22.1 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33522576/Gau-26937.inp" -scrdir="/tmp/slurmtmp.33522576/" nprocshared=28 mem=110gb chk=01.chk #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 31 32 4 6 10 15 31 8 12 16 27 7 9 11 27 29 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 33 34 2.7445 2.5411 2.1639 2.3675 1.9127 1.7067 1.8983 1.7058 1.8655 2.1582 1.6956 1.948 1.9955 1.7042 2.2981 1.9004 1.7116 1.7066 1.8741 1.7071 1.8422 1.7062 1.9278 1.7 1.6969 0.9656 2.4042 0.9637 1.9817 0.9619 2.327 1.9437 1.7008 1.6987 1.3492 1.0974 0.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 6 6 6 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 2 5 1 1 4 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 1 1 32 31 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 12 14 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 31 31 32 6 10 31 10 15 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 6 21 20 21 10 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 33 33 34 111.2768 55.0643 125.4845 101.2862 162.2114 86.0578 109.4246 103.2133 106.2052 103.8412 114.6116 112.7306 114.6604 114.4019 85.1749 73.0094 137.2201 95.4502 98.6024 107.8102 157.4679 97.7526 94.6132 120.092 106.6311 103.1943 76.7433 92.9056 153.8904 109.502 108.2168 108.6509 114.1655 113.0181 101.4833 112.4628 107.4073 107.305 122.2536 106.7636 101.6396 117.0373 99.8533 106.6942 112.1294 117.1626 127.6812 137.656 122.4346 116.2344 59.258 110.8861 85.8587 63.2055 121.33 79.9572 148.2277 96.914 100.1599 75.2504 157.5571 96.1259 98.4621 101.9387 106.285 110.0594 122.5214 118.2686 129.1729 112.3918 109.431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 A76 A77 A78 A79 10 15 3 10 10 15 3 10 1 10 11 15 1 10 11 15 31 19 5 20 31 19 5 20 4 2 1 4 4 2 1 4 -1 -1 -1 -1 -2 -2 -2 -2 180.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.5202 168.7133 170.1441 170.1292 186.4502 173.2741 183.1612 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 6 10 10 10 31 31 31 4 4 4 10 10 10 15 15 15 31 31 31 4 6 7 7 7 9 9 9 27 27 27 29 29 29 19 19 6 6 31 31 4 4 6 6 15 15 8 16 27 8 12 16 9 11 27 29 7 9 11 29 22 22 22 23 23 23 26 26 26 1 15 23 26 11 13 28 1 17 18 5 5 5 5 1 1 1 1 4 4 4 4 10 10 10 10 20 20 20 20 14 15 24 25 1 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 31 31 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 5 5 5 5 5 5 5 5 5 5 5 5 31 31 15 15 15 15 31 31 31 31 31 31 12 12 12 27 27 27 7 7 7 7 27 27 27 27 15 15 15 15 15 15 15 15 15 22 22 22 22 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 32 32 22 23 26 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 12 17 18 19 19 13 14 28 13 14 28 13 14 28 13 14 28 32 33 20 21 20 21 32 33 32 33 32 33 6 6 6 3 3 3 30 30 30 30 2 2 2 2 10 20 21 10 20 21 10 20 21 21 21 21 21 21 21 21 2 2 2 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 34 34 127.4378 -107.4076 6.9758 38.3448 163.4994 -82.1172 -131.7844 -6.6298 107.7537 148.4733 -72.8105 38.8042 -154.8216 -16.1054 95.5093 172.9836 -48.3001 63.3145 21.7762 160.4924 -87.8929 111.2142 3.0367 16.3659 -109.2107 132.8163 -96.7772 137.6462 19.6732 33.5998 -91.9768 150.0502 152.8561 27.2795 -90.6934 179.0478 1.3705 -132.8091 46.8271 16.5603 -163.8035 60.0587 -114.8554 173.485 -1.4291 2.4613 -172.4528 -162.6106 82.3737 -51.2156 -175.6675 73.327 -60.2388 58.2718 -35.534 150.1703 -131.7397 -16.2852 96.7117 -31.2637 -154.4706 84.1838 -98.9774 23.0526 -166.4587 10.3801 132.4102 -20.2397 156.5991 -81.3709 5.5542 -29.8515 -118.2361 123.4877 112.334 -18.7343 -136.6317 56.872 -77.9529 167.466 -94.5407 -55.5258 62.9838 170.9647 69.6352 -90.3193 -14.1343 168.9095 137.2892 -22.6653 53.5198 -123.4364 79.8092 -80.1453 -3.9602 179.0836 -110.7244 89.3211 165.5062 -11.45 -10.2111 29.6552 -128.3328 122.93 167.4775 -16.7852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1144 A 992 A 1645 1144 4863.7430171776 34 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 31 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00205 0.00270 0.00345 0.00411 0.00510 0.00563 0.00674 0.00835 0.00959 0.01139 0.01505 0.01534 0.01743 0.02122 0.02506 0.03092 0.03442 0.03684 0.03935 0.04374 0.04571 0.05175 0.05373 0.05679 0.06621 0.06726 0.07363 0.07793 0.08151 0.08361 0.08609 0.08975 0.09345 0.09640 0.09942 0.10767 0.10971 0.11257 0.11880 0.12228 0.12832 0.13201 0.13767 0.14083 0.14595 0.14720 0.15039 0.15417 0.15788 0.15834 0.17110 0.17701 0.17864 0.18068 0.18709 0.19089 0.19202 0.19509 0.19814 0.20238 0.20841 0.21234 0.21880 0.22355 0.22763 0.23087 0.23328 0.24557 0.25024 0.25770 0.26643 0.26742 0.29386 0.31244 0.33963 0.39097 0.43432 0.44285 0.44765 0.45013 0.45060 0.45211 0.45659 0.45846 0.46113 0.46630 0.46716 0.46966 0.50149 0.54159 0.54703 0.54766 0.55075 0.79947 0.83798 -1.12974320e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5.54509 4.78978 4.02028 4.40987 3.58025 3.22120 3.59877 3.21714 3.52914 3.94756 3.20023 3.67510 3.74861 3.26887 4.34006 3.63908 3.24082 3.22981 3.54090 3.23813 3.45224 3.22499 3.61442 3.20667 3.20559 1.83838 4.57357 1.81823 3.78692 1.81521 4.34583 3.64714 3.21533 3.21144 2.50839 2.08333 1.86397 2.05604 0.88465 2.34671 1.74948 2.88037 1.55430 1.84749 1.79647 1.84713 1.80309 1.99517 1.99270 1.99797 2.08267 1.43082 1.28709 2.28473 1.74613 1.71930 1.90659 2.69698 1.69171 1.62760 1.97617 1.88109 1.84102 1.31984 1.58539 2.68869 1.92835 1.92478 1.90951 1.86975 1.98085 1.88122 1.95920 1.88273 1.88644 2.11761 1.84325 1.78639 2.01220 1.81343 1.86223 2.04048 2.05952 2.28678 2.64584 2.16421 1.95390 1.01071 1.92386 1.51130 1.09633 2.15505 1.34455 2.57730 1.69050 1.73140 1.31720 2.68893 1.73576 1.75283 1.77639 1.85751 1.91410 2.15483 2.08644 2.22533 1.95888 1.87359 3.23137 3.14666 3.02097 2.93456 2.80099 3.19455 2.58594 3.21746 2.14732 -1.99755 0.04102 0.74947 2.88779 -1.35683 -2.05152 0.08680 2.12536 2.55691 -1.39485 0.55129 -2.84038 -0.50896 1.43719 3.14081 -0.81096 1.13519 0.08634 2.41777 -1.91928 2.07992 0.02582 0.30823 -1.75546 2.22154 -1.74556 2.47394 0.16775 0.31366 -1.75002 2.22697 2.52264 0.45896 -1.84723 -2.94352 -0.14383 -2.55361 0.73535 0.49741 -2.49681 0.91570 -2.40922 -3.10561 -0.14735 0.05935 3.01761 3.07720 1.08295 -1.26483 3.05610 1.11894 -1.22754 1.12215 -0.57185 2.70591 -2.18175 -0.08857 1.97409 -0.40643 -2.38901 1.45442 -1.76303 0.41053 -2.89227 0.17345 2.34702 -0.41162 2.65411 -1.45551 0.09245 -0.52837 -2.01938 2.15058 2.12337 0.00002 -2.07425 1.35266 -0.90752 -2.93874 -1.69434 -1.13022 1.00031 2.88423 1.09995 -1.74177 -0.27650 2.79913 2.43186 -0.40986 1.05541 -2.15214 1.46477 -1.37695 0.08832 -3.11923 -1.89518 1.54628 3.01155 -0.19600 -0.04037 0.52799 -2.15552 2.21832 2.51517 -0.46953 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00004 0.00001 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0.00006 -0.00000 -0.00011 0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00013 0.00010 0.00008 0.00003 -0.00008 0.00001 -0.00011 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 -0.00002 -0.00004 -0.00005 -0.00000 -0.00001 -0.00002 -0.00007 -0.00002 -0.00003 -0.00004 0.00002 0.00006 0.00006 0.00004 -0.00009 0.00001 -0.00008 -0.00008 0.00020 0.00005 0.00038 0.00002 0.00009 0.00013 -0.00000 -0.00001 0.00012 -0.00002 0.00003 0.00004 -0.00000 -0.00013 -0.00000 0.00002 -0.00015 -0.00008 -0.00001 -0.00000 0.00005 0.00001 -0.00001 -0.00003 -0.00008 -0.00002 -0.00001 0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00028 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00013 0.00009 -0.00004 -0.00008 0.00024 0.00012 -0.00006 -0.00008 -0.00021 -0.00000 -0.00016 -0.00013 0.00051 -0.00009 0.00025 0.00001 -0.00005 -0.00031 -0.00002 -0.00014 0.00005 0.00005 0.00003 0.00009 -0.00005 0.00030 -0.00016 0.00009 0.00015 -0.00014 -0.00003 -0.00003 -0.00004 -0.00000 -0.00008 -0.00002 0.00013 -0.00005 0.00002 0.00011 -0.00002 0.00001 -0.00017 0.00009 -0.00001 -0.00001 -0.00015 0.00001 0.00011 0.00028 -0.00014 0.00006 0.00051 -0.00003 -0.00013 -0.00024 -0.00001 -0.00004 0.00012 -0.00002 -0.00002 0.00029 -0.00026 0.00003 -0.00006 -0.00002 0.00001 -0.00015 -0.00004 0.00009 -0.00001 0.00003 -0.00012 -0.00005 0.00001 0.00058 -0.00018 0.00020 -0.00008 -0.00030 0.00003 0.00018 0.00020 -0.00021 -0.00006 -0.00005 -0.00004 0.00011 0.00013 0.00022 0.00005 0.00004 0.00029 0.00012 0.00011 -0.00042 -0.00059 -0.00060 0.00031 0.00014 0.00014 -0.00012 -0.00004 0.00017 0.00005 0.00011 -0.00010 -0.00022 -0.00016 -0.00037 -0.00050 -0.00044 -0.00018 -0.00030 -0.00024 -0.00025 -0.00002 0.00008 0.00082 -0.00068 0.00006 -0.00021 0.00004 -0.00020 0.00005 -0.00002 0.00023 0.00029 0.00048 0.00020 -0.00052 -0.00040 -0.00066 -0.00012 -0.00009 -0.00039 -0.00018 0.00039 0.00069 0.00107 0.00073 -0.00017 0.00013 -0.00005 -0.00024 0.00006 -0.00012 -0.00025 0.00005 -0.00013 0.00016 0.00003 -0.00018 -0.00010 0.00031 0.00028 0.00024 -0.00058 -0.00048 -0.00044 -0.00026 -0.00025 0.00001 0.00001 -0.00011 -0.00008 -0.00019 -0.00008 0.00003 0.00005 -0.00006 0.00005 -0.00003 -0.00000 -0.00011 0.00000 0.00058 0.00060 0.00050 0.00061 -0.00008 -0.00007 -0.00037 -0.00033 0.00023 0.00000 5.54546 4.78980 4.02037 4.41000 3.58025 3.22119 3.59889 3.21712 3.52917 3.94760 3.20023 3.67497 3.74861 3.26889 4.33992 3.63899 3.24081 3.22981 3.54094 3.23813 3.45223 3.22495 3.61434 3.20665 3.20558 1.83840 4.57347 1.81822 3.78693 1.81520 4.34611 3.64719 3.21533 3.21143 2.50839 2.08332 1.86410 2.05613 0.88461 2.34664 1.74972 2.88049 1.55425 1.84741 1.79626 1.84713 1.80293 1.99505 1.99321 1.99788 2.08293 1.43083 1.28703 2.28442 1.74611 1.71916 1.90664 2.69703 1.69175 1.62768 1.97611 1.88138 1.84085 1.31993 1.58554 2.68854 1.92832 1.92475 1.90948 1.86974 1.98077 1.88119 1.95933 1.88269 1.88646 2.11772 1.84324 1.78640 2.01203 1.81352 1.86223 2.04047 2.05937 2.28679 2.64595 2.16449 1.95376 1.01077 1.92437 1.51127 1.09620 2.15481 1.34454 2.57727 1.69062 1.73138 1.31717 2.68922 1.73550 1.75286 1.77632 1.85748 1.91411 2.15468 2.08640 2.22542 1.95887 1.87362 3.23125 3.14661 3.02098 2.93514 2.80082 3.19475 2.58586 3.21716 2.14735 -1.99737 0.04122 0.74926 2.88773 -1.35688 -2.05156 0.08691 2.12549 2.55713 -1.39480 0.55133 -2.84009 -0.50884 1.43730 3.14038 -0.81155 1.13459 0.08666 2.41791 -1.91914 2.07980 0.02577 0.30840 -1.75540 2.22165 -1.74566 2.47372 0.16759 0.31329 -1.75052 2.22653 2.52246 0.45866 -1.84748 -2.94377 -0.14385 -2.55353 0.73617 0.49673 -2.49675 0.91549 -2.40918 -3.10581 -0.14730 0.05933 3.01784 3.07749 1.08342 -1.26463 3.05559 1.11855 -1.22820 1.12203 -0.57194 2.70553 -2.18193 -0.08818 1.97477 -0.40536 -2.38828 1.45426 -1.76290 0.41048 -2.89251 0.17351 2.34690 -0.41187 2.65416 -1.45564 0.09261 -0.52834 -2.01956 2.15048 2.12368 0.00029 -2.07400 1.35207 -0.90799 -2.93918 -1.69459 -1.13047 1.00032 2.88424 1.09984 -1.74186 -0.27670 2.79905 2.43189 -0.40981 1.05535 -2.15209 1.46475 -1.37695 0.08821 -3.11923 -1.89460 1.54688 3.01204 -0.19539 -0.04046 0.52792 -2.15588 2.21799 2.51540 -0.46952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001209 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.711839e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 31 32 4 6 10 15 31 8 12 16 27 7 9 11 27 29 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 33 34 2.9343 2.5346 2.1274 2.3336 1.8946 1.7046 1.9044 1.7024 1.8675 2.089 1.6935 1.9448 1.9837 1.7298 2.2967 1.9257 1.715 1.7091 1.8738 1.7135 1.8268 1.7066 1.9127 1.6969 1.6963 0.9728 2.4202 0.9622 2.004 0.9606 2.2997 1.93 1.7015 1.6994 1.3274 1.1024 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 6 6 6 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 2 5 1 1 4 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 1 1 32 31 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 12 14 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 31 31 32 6 10 31 10 15 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 6 21 20 21 10 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 33 33 34 117.8026 50.6868 134.4569 100.2379 165.0331 89.0549 105.8537 102.93 105.8329 103.3095 114.3149 114.1732 114.4753 119.3282 81.9799 73.7446 130.9056 100.0456 98.5087 109.2398 154.5258 96.928 93.2543 113.2259 107.7783 105.4824 75.621 90.8362 154.0504 110.4861 110.2815 109.4069 107.1286 113.4946 107.7858 112.254 107.8727 108.0852 121.3299 105.6107 102.3525 115.2907 103.9021 106.6982 116.9108 118.0017 131.0228 151.5954 124.0003 111.9502 57.9092 110.229 86.591 62.8153 123.4752 77.037 147.6686 96.8585 99.202 75.4698 154.0646 99.4519 100.4297 101.7794 106.4274 109.6697 123.4626 119.5445 127.502 112.2357 107.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 A75 A76 A77 A78 10 15 3 10 10 15 3 1 10 11 15 1 10 11 31 19 5 20 31 19 5 4 2 1 4 4 2 1 -1 -1 -1 -1 -2 -2 -2 185.1436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2901 173.0891 168.1382 160.4851 183.0343 148.1634 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 6 10 10 10 31 31 31 4 4 4 10 10 10 15 15 15 31 31 31 4 6 7 7 7 9 9 9 27 27 27 29 29 29 19 19 6 6 31 31 4 4 6 6 15 15 8 16 27 8 12 16 9 11 27 29 7 9 11 29 22 22 22 23 23 23 26 26 26 1 15 23 26 11 13 28 1 17 18 5 5 5 5 1 1 1 1 4 4 4 4 10 10 10 10 20 20 20 20 14 15 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 31 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 5 5 5 5 5 5 5 5 5 5 5 5 31 31 15 15 15 15 31 31 31 31 31 31 12 12 12 27 27 27 7 7 7 7 27 27 27 27 15 15 15 15 15 15 15 15 15 22 22 22 22 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 32 22 23 26 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 12 17 18 19 19 13 14 28 13 14 28 13 14 28 13 14 28 32 33 20 21 20 21 32 33 32 33 32 33 6 6 6 3 3 3 30 30 30 30 2 2 2 2 10 20 21 10 20 21 10 20 21 21 21 21 21 21 21 21 2 2 2 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 34 123.0322 -114.4511 2.3501 42.9415 165.4582 -77.7406 -117.5435 4.9732 121.7743 146.5002 -79.9191 31.5866 -162.7416 -29.161 82.3447 179.955 -46.4643 65.0414 4.9472 138.5278 -109.9665 119.1708 1.4791 17.6602 -100.5803 127.285 -100.0132 141.7463 9.6115 17.9715 -100.269 127.5962 144.5367 26.2962 -105.8386 -168.6514 -8.2408 -146.311 42.1324 28.4997 -143.0569 52.4659 -138.0382 -177.9384 -8.4426 3.4003 172.8961 176.3103 62.0483 -72.4696 175.1017 64.1108 -70.333 64.2946 -32.7645 155.0375 -125.0052 -5.0746 113.1068 -23.2865 -136.8802 83.3324 -101.0144 23.5216 -165.715 9.9381 134.4742 -23.5838 152.0693 -83.3946 5.2969 -30.2733 -115.7021 123.219 121.66 0.001 -118.8456 77.5014 -51.9968 -168.3773 -97.0783 -64.7571 57.3134 165.2544 63.0225 -99.7963 -15.8424 160.3785 139.3354 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 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3.619745 4.095264 2.598026 3.321959 2.071935 4.244163 5.132037 3.302617 2.610926 4.559766 4.052774 5.841668 5.638096 6.638487 7.179668 6.000908 6.951336 6.443282 3.357263 4.085176 4.144029 0.000000 1.894585 4.298471 3.284629 4.470680 4.353682 3.139341 3.140392 5.397225 4.966321 3.986037 3.365900 3.510893 4.658821 4.482987 3.383895 5.582884 4.434024 4.085785 4.568982 3.589634 5.277812 5.690413 4.794850 6.528575 6.226916 5.398358 3.780375 5.933308 2.998489 3.652667 0.000000 2.798487 5.277314 3.577268 4.896150 4.667015 4.460066 4.096763 6.266524 5.118186 4.688723 3.516146 4.736309 5.390283 4.582151 3.369250 6.599595 5.683372 5.333999 5.428011 3.243047 5.403902 5.915826 4.905701 6.841137 6.002427 6.108793 4.353342 6.089384 2.682995 4.594784 1.327384 0.000000 2.710716 3.371624 2.925694 5.406330 4.857218 3.028676 2.786108 4.339539 4.585328 4.783490 3.627992 2.779731 4.978558 5.315848 4.467837 4.812186 4.416841 4.064293 5.221611 4.690474 6.263572 6.701864 5.741792 7.404661 7.266317 6.135093 2.881944 6.361220 2.730524 3.533945 1.102449 2.021108 0.000000 3.556569 5.026295 3.068581 5.852668 4.849537 4.892098 4.038307 5.929337 4.488627 5.452252 3.379662 4.836267 5.641444 5.045039 4.229212 6.371141 6.082012 5.915887 6.143506 4.102425 6.122444 6.804068 5.888717 7.500267 6.656177 7.035872 3.815177 6.120355 1.834194 4.648352 1.875021 0.986370 2.090564 0.000000 CH5Mo6O21Pt(2-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;s32;/rC:.601,-.8316,.5053;-4.3776,-.9022,-.3247;-2.7308,1.781,.9389;3.3537,-1.8444,.4205;.3736,2.6268,-.8239;-1.1398,-2.0201,-.9023;-2.3137,.4343,-.6026;-5.7008,-1.8119,.2473;-3.649,3.1644,.6059;2.1122,-.5072,-.9567;-.9567,2.4332,.4815;-2.9559,-2.1693,-.3211;-.0762,1.6429,-2.1527;2.0526,2.2424,-.2153;2.5675,.1081,1.3393;-4.825,-.355,-1.8735;-.9297,-1.4327,-2.4804;-.5781,-3.6207,-.8991;1.9402,-.8002,-1.8568;2.7895,.1488,2.273;3.7609,1.1978,-.2968;4.6367,-.5125,-.1165;3.7361,-2.4527,1.9777;4.154,1.5768,-1.9083;4.7334,2.1905,.6813;3.3316,-3.1325,-.7027;-4.2009,.4492,.9521;.3586,4.2514,-1.3464;-2.4761,1.6631,2.6458;-1.7635,.7606,-1.3355;-.6937,-.6207,1.8722;-.3728,.0318,2.9827;-1.7724,-.8409,1.8147;-1.1713,.5349,3.2694;/R:/0/N:31,2,5,6,3,21,4,32,8,16,13,28,17,18,7,9,29,24,25,23,26,12,27,11,14,15,22,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,26.3,28.3 0.1081804 0.0514446 0.0412566 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1121 1120 1120 1120 1121 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1119 1119 1119 1119 1119 MxSgAt= 34 MxSgA2= 34. 1 0.7580 -0.0308 -3.591 -1.281 -1.198 0.6662 0.3964 0.6317 0.0216 2.513 0.897 0.838 0.6962 -0.6343 -0.3361 -0.2122 0.7544 0.6212 -0.3473 -0.6524 0.6736 0.9134 -0.0728 0.4005 -0.0015 -0.0011 0.0026 0.051 0.039 -0.09 0.018 0.014 -0.032 0.017 0.013 -0.03 2 Mo 95 0.8744 0.4644 0.1407 -0.1973 0.0753 0.9774 -0.4433 0.8824 -0.1575 -0.0038 -0.0027 0.0065 0.134 0.094 -0.227 0.048 0.033 -0.081 0.045 0.031 -0.076 3 Mo 95 0.1521 0.0601 0.9865 -0.3679 0.9299 1.0E-4 0.9173 0.363 -0.1635 -0.0576 0.027 0.0306 2.012 -0.943 -1.069 0.718 -0.337 -0.381 0.671 -0.315 -0.357 4 Mo 95 0.498 0.2466 0.8314 0.8385 -0.3816 -0.389 0.2213 0.8908 -0.3968 -0.0014 -7.0E-4 0.0021 0.049 0.025 -0.074 0.018 0.009 -0.026 0.016 0.008 -0.025 5 Mo 95 0.61 0.5957 -0.5225 0.7441 -0.6572 0.1195 0.2722 0.4617 0.8442 -0.0052 -5.0E-4 0.0057 0.181 0.018 -0.199 0.065 0.006 -0.071 0.06 0.006 -0.067 6 Mo 95 -0.5593 -0.5661 0.6056 -0.0961 0.7699 0.6309 0.8234 -0.2947 0.485 -0.0391 -0.0376 0.0767 2.831 2.72 -5.551 1.01 0.971 -1.981 0.944 0.907 -1.852 7 O 17 -0.1523 0.2672 0.9515 -0.5986 0.7412 -0.304 0.7865 0.6159 -0.047 -0.0015 -2.0E-4 0.0016 0.107 0.012 -0.119 0.038 0.004 -0.043 0.036 0.004 -0.04 8 O 17 -0.0301 0.4438 0.8956 0.7528 0.5996 -0.2718 -0.6576 0.666 -0.3521 -0.0149 -0.0118 0.0267 1.08 0.853 -1.933 0.385 0.304 -0.69 0.36 0.285 -0.645 9 O 17 0.8964 -0.3159 -0.3109 0.3644 0.1258 0.9227 0.2524 0.9404 -0.2278 -0.0866 -0.0555 0.1422 6.27 4.016 -10.286 2.237 1.433 -3.67 2.091 1.34 -3.431 10 O 17 0.2376 0.2298 0.9438 0.8886 0.341 -0.3067 -0.3923 0.9116 -0.1232 -0.0135 -0.0115 0.025 0.977 0.833 -1.81 0.349 0.297 -0.646 0.326 0.278 -0.604 11 O 17 -0.0141 -0.493 0.8699 0.5307 0.7336 0.4244 0.8474 -0.4676 -0.2513 -0.0044 -0.0018 0.0061 0.316 0.128 -0.444 0.113 0.046 -0.159 0.106 0.043 -0.148 12 O 17 0.7574 -0.6469 -0.0888 0.6316 0.6913 0.3508 -0.1656 -0.3218 0.9322 -9.0E-4 -3.0E-4 0.0012 0.063 0.022 -0.085 0.023 0.008 -0.03 0.021 0.007 -0.028 13 O 17 0.3202 0.4084 0.8548 0.1205 0.8774 -0.4643 0.9397 -0.2517 -0.2317 -0.0033 -0.0012 0.0046 0.242 0.089 -0.331 0.086 0.032 -0.118 0.081 0.03 -0.111 14 O 17 0.7514 -0.6104 0.2506 -0.2298 0.114 0.9665 0.6186 0.7838 0.0546 -0.0217 -0.0193 0.041 1.573 1.396 -2.969 0.561 0.498 -1.06 0.525 0.466 -0.991 15 O 17 -0.113 0.7913 0.6009 0.561 -0.4483 0.6959 0.8201 0.4157 -0.3933 -0.0032 -9.0E-4 0.0042 0.235 0.068 -0.302 0.084 0.024 -0.108 0.078 0.023 -0.101 16 O 17 0.512 0.8527 0.104 0.8536 -0.4914 -0.1728 0.0962 -0.1773 0.9795 -0.0028 -0.0016 0.0044 0.202 0.117 -0.319 0.072 0.042 -0.114 0.067 0.039 -0.106 17 O 17 0.0518 0.9846 -0.1671 0.7438 -0.1497 -0.6514 0.6664 0.0906 0.7401 -0.0396 -0.0347 0.0743 2.864 2.513 -5.378 1.022 0.897 -1.919 0.955 0.838 -1.794 18 O 17 0.9505 -0.2896 -0.1129 0.3073 0.9302 0.2006 0.0469 -0.2254 0.9731 -0.005 -0.0023 0.0072 -2.654 -1.206 3.86 -0.947 -0.43 1.377 -0.885 -0.402 1.288 19 H 1 -0.1668 0.9228 -0.3473 0.8678 -0.0299 -0.4961 0.4682 0.3841 0.7958 -0.003 -8.0E-4 0.0038 -1.613 -0.436 2.049 -0.576 -0.156 0.731 -0.538 -0.146 0.684 20 H 1 0.104 -0.0398 0.9938 0.831 -0.5455 -0.1088 0.5464 0.8372 -0.0237 -0.0039 -1.0E-4 0.0039 0.135 0.002 -0.137 0.048 0.001 -0.049 0.045 0.001 -0.046 21 Mo 95 0.3148 0.2255 0.922 0.7859 0.4827 -0.3864 -0.5322 0.8463 -0.0252 -0.0391 -0.0342 0.0733 2.832 2.472 -5.304 1.01 0.882 -1.893 0.945 0.825 -1.769 22 O 17 0.7473 -0.0814 -0.6595 0.2388 0.9591 0.1521 0.6201 -0.2711 0.7362 -0.0735 -0.0416 0.1152 5.321 3.013 -8.334 1.899 1.075 -2.974 1.775 1.005 -2.78 23 O 17 -0.1244 0.8276 0.5473 0.9789 0.1923 -0.0684 0.1619 -0.5273 0.8341 -0.0044 0.0016 0.0028 0.316 -0.115 -0.201 0.113 -0.041 -0.072 0.105 -0.038 -0.067 24 O 17 0.0896 -0.3948 0.9144 0.857 0.4983 0.1312 -0.5074 0.7719 0.383 -0.0056 -7.0E-4 0.0063 0.405 0.051 -0.457 0.145 0.018 -0.163 0.135 0.017 -0.152 25 O 17 0.9801 -0.0941 0.1749 0.1406 0.9507 -0.2765 -0.1402 0.2956 0.945 -0.0653 -0.0222 0.0875 4.726 1.607 -6.334 1.686 0.574 -2.26 1.577 0.536 -2.113 26 O 17 0.3889 0.7881 -0.4771 0.2654 0.4 0.8772 0.8822 -0.4678 -0.0535 -0.0123 -0.0113 0.0236 0.892 0.819 -1.711 0.318 0.292 -0.61 0.297 0.273 -0.571 27 O 17 0.9602 -0.2792 0.0087 0.151 0.545 0.8247 0.2351 0.7906 -0.5654 -0.0021 -8.0E-4 0.0029 0.149 0.058 -0.207 0.053 0.021 -0.074 0.05 0.019 -0.069 28 O 17 0.3528 -0.0664 0.9333 0.8358 0.4708 -0.2824 -0.4207 0.8797 0.2217 -0.0198 -0.0164 0.0363 1.436 1.189 -2.625 0.512 0.424 -0.937 0.479 0.397 -0.876 29 O 17 0.087 0.8791 0.4687 0.9928 -0.0376 -0.1137 0.0823 -0.4752 0.876 -0.0045 -9.0E-4 0.0054 -2.418 -0.472 2.89 -0.863 -0.169 1.031 -0.807 -0.158 0.964 30 H 1 -0.0413 0.1279 0.9909 0.9624 0.2717 0.005 -0.2686 0.9538 -0.1343 -0.2608 -0.2442 0.505 -35.002 -32.768 67.769 -12.489 -11.692 24.182 -11.675 -10.93 22.605 31 C 13 0.3782 0.2218 0.8987 0.9123 0.0755 -0.4026 -0.1571 0.9722 -0.1738 -0.2203 -0.2157 0.436 15.944 15.607 -31.551 5.689 5.569 -11.258 5.318 5.206 -10.524 32 O 17 -0.1008 0.1312 0.9862 -0.34 0.9271 -0.158 0.935 0.3512 0.0488 -0.0344 0.0015 0.0329 -18.357 0.818 17.539 -6.55 0.292 6.258 -6.123 0.273 5.85 33 H 1 -6.01032185e-01 -8.57609556e-01 1.58637585e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 6 8 1 1 -0.000046747 0.001489126 0.000331950 -0.000605145 0.000101357 0.001798977 0.003612567 0.011174957 0.002329953 0.000482986 -0.000473299 -0.000712918 -0.005806975 0.010626848 0.007985210 -0.000212559 -0.000850844 -0.000148388 0.005041581 0.004398175 0.000699828 -0.000219100 -0.000198287 -0.000103291 -0.004203642 -0.002226467 0.001496792 0.000245922 -0.000977427 0.000927438 0.002317270 -0.015849679 -0.007258142 0.000731437 0.000183676 -0.000144181 -0.003397890 -0.002637269 -0.000884466 0.000565322 -0.001593580 0.000113147 -0.000578847 -0.000238044 0.000127643 0.000205417 0.000329781 -0.000319748 -0.000191709 0.000103916 0.000146407 0.000308253 0.000009708 -0.000281332 -0.000108119 0.000271932 -0.000801548 -0.000067015 0.000023562 -0.000669307 -0.000217908 0.001687206 0.000574316 -0.000078841 -0.000573529 0.000084340 -0.000147788 0.000281111 -0.000302622 -0.000230658 -0.000284245 -0.000073005 0.000325531 -0.000008573 -0.000016284 0.000039609 0.000465466 0.000697630 -0.001121997 -0.001737680 -0.001083590 0.005098165 -0.001339381 -0.002976143 -0.001809545 -0.001833392 -0.000517514 -0.000314122 -0.000502458 -0.000902603 0.000678884 0.000373053 0.001689195 -0.000887226 -0.000568725 -0.001243414 0.000265347 0.000106659 -0.000255161 0.000327541 0.000266347 -0.000309167 0.015849679 0.002850978 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 0.7581 0.7578 0.7583 0.7582 0.7585 0.7583 0.7587 0.7589 0.7592 0.7593 0.7594 0.7593 0.7592 0.7593 0.7592 0.7590 0.7590 0.7590 0.7589 0.7589 0.7588 0.7588 0.7588 0.7587 0.7587 0.7587 0.7587 0.7587 0.7587 open 1 1 1 -2151.53071337148 -2151.53071531802 -0.000001946543 -2151.53071323472 0.000002083302 -2151.53071528429 -0.000002049570 -2151.53071540089 -0.000000116600 -2151.53071542395 -0.000000023054 -2151.53071542772 -0.000000003777 -2151.53071542839 -0.000000000667 -2151.53071542841 -0.000000000019 -2151.53071543 9 0.7587 1.796526455082e+03 -1.468228595403e+04 5.881723677873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761291066 LenY= 14759981186 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7587 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0085 -0.984 -0.351 -0.328 0.7588 0.6446 0.0933 0.0099 1.157 0.413 0.386 -0.6243 0.7606 -0.1782 -0.2801 0.1151 0.953 -0.1002 0.9838 -0.1483 0.9547 0.137 0.2641 -9.0E-4 -7.0E-4 0.0016 0.033 0.023 -0.056 0.012 0.008 -0.02 0.011 0.008 -0.019 2 Mo 95 0.5653 0.7593 0.3224 -0.1999 -0.2531 0.9466 0.8003 -0.5995 0.0087 -0.0021 -8.0E-4 0.0028 0.072 0.027 -0.099 0.026 0.01 -0.035 0.024 0.009 -0.033 3 Mo 95 0.1496 0.2677 0.9518 0.9109 -0.4117 -0.0273 0.3845 0.8711 -0.3054 -0.098 0.0447 0.0534 3.424 -1.56 -1.864 1.222 -0.557 -0.665 1.142 -0.52 -0.622 4 Mo 95 0.1235 0.4684 0.8749 0.9897 0.0064 -0.1432 -0.0727 0.8835 -0.4627 -0.0013 -6.0E-4 0.0019 0.046 0.021 -0.067 0.016 0.007 -0.024 0.015 0.007 -0.022 5 Mo 95 -0.4056 -0.4419 0.8001 0.8418 -0.5216 0.1387 0.3561 0.7298 0.5835 -0.0057 7.0E-4 0.005 0.201 -0.025 -0.176 0.072 -0.009 -0.063 0.067 -0.008 -0.059 6 Mo 95 0.6217 0.5519 -0.5558 -0.0642 0.7431 0.6661 0.7806 -0.3784 0.4974 -0.0339 -0.0309 0.0648 2.454 2.233 -4.687 0.876 0.797 -1.672 0.819 0.745 -1.563 7 O 17 -0.2628 0.1365 0.9551 0.9645 0.0101 0.2639 0.0264 0.9906 -0.1343 -0.0017 -3.0E-4 0.0019 0.12 0.018 -0.138 0.043 0.006 -0.049 0.04 0.006 -0.046 8 O 17 0.625 0.5178 0.5842 -0.3758 -0.4564 0.8065 -0.6842 0.7236 0.0907 -0.004 -0.0038 0.0077 0.286 0.274 -0.559 0.102 0.098 -0.2 0.095 0.091 -0.187 9 O 17 0.91 -0.2237 -0.349 0.4047 0.2964 0.8651 0.0901 0.9285 -0.3603 -0.0816 -0.0465 0.1281 5.904 3.363 -9.267 2.107 1.2 -3.307 1.969 1.122 -3.091 10 O 17 -0.0598 0.2539 0.9654 0.8628 0.4995 -0.0779 -0.502 0.8283 -0.249 -0.0158 -0.0147 0.0305 1.144 1.061 -2.205 0.408 0.378 -0.787 0.382 0.354 -0.735 11 O 17 -0.287 -0.0784 0.9547 -0.1506 0.9879 0.0358 0.946 0.1335 0.2954 -0.0022 -0.0017 0.0039 0.16 0.124 -0.284 0.057 0.044 -0.101 0.053 0.041 -0.095 12 O 17 0.7218 0.451 0.525 0.6804 -0.323 -0.6579 -0.1271 0.8321 -0.5399 -0.0087 -0.0079 0.0165 0.628 0.569 -1.197 0.224 0.203 -0.427 0.209 0.19 -0.399 13 O 17 -0.0637 0.362 0.93 -0.5306 0.777 -0.3388 0.8452 0.515 -0.1426 -0.0082 -0.0052 0.0134 0.596 0.375 -0.972 0.213 0.134 -0.347 0.199 0.125 -0.324 14 O 17 0.7072 -0.4056 0.5791 -0.4138 0.4266 0.8042 0.5732 0.8084 -0.1339 -0.0407 -0.036 0.0767 2.947 2.603 -5.55 1.052 0.929 -1.98 0.983 0.868 -1.851 15 O 17 -0.2079 0.8319 0.5146 -0.2743 -0.5545 0.7857 0.9389 0.0221 0.3435 -0.001 -6.0E-4 0.0016 0.069 0.045 -0.114 0.025 0.016 -0.041 0.023 0.015 -0.038 16 O 17 -0.0581 0.9514 0.3023 0.9978 0.0649 -0.0124 0.0314 -0.3009 0.9531 -0.0041 -2.0E-4 0.0042 0.294 0.013 -0.307 0.105 0.005 -0.11 0.098 0.004 -0.102 17 O 17 -0.0739 0.9751 -0.2089 -0.5755 0.1293 0.8075 0.8145 0.1799 0.5516 -0.043 -0.0386 0.0816 3.112 2.794 -5.906 1.11 0.997 -2.107 1.038 0.932 -1.97 18 O 17 0.972 0.0068 -0.2348 0.0268 0.9898 0.1396 0.2333 -0.142 0.962 -0.0053 -0.0027 0.008 -2.809 -1.439 4.248 -1.002 -0.514 1.516 -0.937 -0.48 1.417 19 H 1 -0.2631 0.8096 -0.5247 0.9552 0.1421 -0.2597 0.1357 0.5695 0.8107 -0.0038 -0.0029 0.0067 -2.044 -1.523 3.567 -0.729 -0.543 1.273 -0.682 -0.508 1.19 20 H 1 0.1132 0.1855 0.9761 0.981 -0.1768 -0.0802 0.1577 0.9666 -0.202 -0.0055 -4.0E-4 0.0058 0.191 0.013 -0.204 0.068 0.005 -0.073 0.064 0.004 -0.068 21 Mo 95 0.23 0.4661 0.8543 0.6524 0.5775 -0.4907 0.7221 -0.6703 0.1713 -0.053 -0.049 0.102 3.834 3.547 -7.382 1.368 1.266 -2.634 1.279 1.183 -2.462 22 O 17 0.8792 -0.0183 -0.4761 -0.0208 0.9968 -0.0766 0.476 0.0772 0.876 -0.1263 -0.0481 0.1744 9.137 3.482 -12.619 3.26 1.243 -4.503 3.048 1.162 -4.209 23 O 17 -0.2711 0.8446 0.4617 0.2618 -0.3969 0.8797 0.9263 0.3594 -0.1135 -0.0055 0.0025 0.003 0.401 -0.181 -0.22 0.143 -0.064 -0.078 0.134 -0.06 -0.073 24 O 17 0.3627 -0.3433 0.8664 0.8025 0.5876 -0.1031 -0.4737 0.7327 0.4886 -0.007 -3.0E-4 0.0073 0.51 0.019 -0.529 0.182 0.007 -0.189 0.17 0.006 -0.176 25 O 17 0.9759 0.1332 0.173 -0.0494 0.9065 -0.4192 -0.2127 0.4005 0.8913 -0.111 -0.0361 0.1472 8.035 2.614 -10.649 2.867 0.933 -3.8 2.68 0.872 -3.552 26 O 17 0.0175 0.8745 0.4847 0.4511 -0.4395 0.7768 0.8923 0.205 -0.4022 -0.0032 -0.0022 0.0053 0.228 0.157 -0.386 0.081 0.056 -0.138 0.076 0.053 -0.129 27 O 17 0.9031 -0.0346 -0.428 0.4202 0.2773 0.8641 -0.0888 0.9602 -0.265 -0.0023 -0.002 0.0044 0.169 0.147 -0.316 0.06 0.052 -0.113 0.056 0.049 -0.105 28 O 17 0.6777 0.5562 0.481 -0.2106 0.7735 -0.5977 0.7045 -0.3038 -0.6414 -0.0064 -0.0039 0.0103 0.462 0.284 -0.746 0.165 0.101 -0.266 0.154 0.095 -0.249 29 O 17 0.1182 0.8924 0.4356 0.9865 -0.0554 -0.1542 0.1135 -0.4479 0.8868 -0.004 1.0E-4 0.0038 -2.117 0.079 2.038 -0.755 0.028 0.727 -0.706 0.026 0.68 30 H 1 0.0174 0.5365 0.8437 0.9966 0.0588 -0.0579 -0.0807 0.8419 -0.5336 -0.1617 -0.1508 0.3124 -21.694 -20.233 41.927 -7.741 -7.219 14.961 -7.236 -6.749 13.985 31 C 13 0.0417 0.5997 0.7991 0.9903 -0.1309 0.0465 0.1325 0.7895 -0.5993 -0.1497 -0.1473 0.297 10.829 10.659 -21.488 3.864 3.804 -7.668 3.612 3.556 -7.168 32 O 17 -0.1228 0.5385 0.8337 -0.0547 0.8351 -0.5474 0.9909 0.1128 0.0731 -0.0214 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2151.5307154 0.758695 0. 0.750048 6.692E-9 1.334E-5 -46.6652804,2.7267627,43.9385177,8.9021908,-1.9774642,-2.4653954 C01 [X(C1H5Mo6O21Pt1)] -0.4204405 -0.2761943 1.3958974 -0.000004964 0.000000747 -0.000044711 0.000010203 0.000006635 0.000022677 0.000008271 0.000012762 0.000001701 0.000003279 0.000013047 -0.000005841 0.000016950 0.000006054 -0.000005815 -0.000001189 -0.000003581 0.000006781 -0.000006165 -0.000020363 0.000007216 0.000003172 -0.000001505 0.000006364 -0.000001093 -0.000005003 0.000006361 0.000012901 0.000001752 -0.000004475 -0.000019923 -0.000000403 0.000017274 -0.000005337 -0.000007197 -0.000025528 -0.000007191 0.000004110 -0.000006056 -0.000004750 0.000009798 0.000007533 -0.000013300 -0.000025794 0.000045337 0.000005878 -0.000004287 0.000006349 -0.000008439 -0.000004882 0.000005555 0.000000224 0.000002990 -0.000003424 -0.000001040 0.000001994 0.000001039 0.000016376 0.000018798 -0.000007060 -0.000011228 0.000011770 -0.000031200 -0.000005660 -0.000018323 -0.000001489 0.000005268 -0.000000679 -0.000012712 0.000008913 0.000005703 0.000002956 -0.000003555 -0.000008246 -0.000000134 -0.000000981 0.000003724 -0.000003335 -0.000010825 0.000016371 -0.000007964 -0.000005187 -0.000011103 0.000003439 0.000008924 -0.000008328 0.000011427 0.000002552 0.000008511 -0.000003501 -0.000002414 0.000016514 0.000015351 0.000036992 -0.000034763 -0.000023227 0.000003479 -0.000006051 0.000001879 -0.000030142 0.000019227 0.000017235 1118.7161000000003 AuxInfo=1/1/N:31,32;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;s32;/rC:.4619,-1.0398,.3946;-4.4592,-.2996,-.4514;-2.4866,1.9279,1.1782;3.0498,-2.4057,.1775;.7432,2.5661,-.4407;-1.3945,-1.7686,-1.1697;-2.225,.761,-.5346;-5.9076,-1.0855,-.0154;-3.1976,3.4585,1.0385;2.0355,-.7317,-1.0036;-.6297,2.3825,.8212;-3.2263,-1.7411,-.6201;.1918,1.8467,-1.8948;2.3392,1.8709,.1133;2.5201,-.5076,1.357;-4.7923,.5124,-1.9102;-1.0702,-1.005,-2.65;-1.059,-3.417,-1.3878;1.8448,-.8713,-1.9362;2.7248,-.6271,2.2879;3.8885,.6192,-.1081;4.5159,-1.205,-.1651;3.3099,-3.2697,1.636;4.3659,1.1575,-1.6499;4.9666,1.3224,1.0016;2.8752,-3.5113,-1.1141;-4.1262,.8254,1.0017;.9641,4.2331,-.732;-2.2887,1.542,2.8528;-1.6188,1.1049,-1.2133;-.8215,-.84,1.7739;-.4384,-.3976,2.9654;-1.9187,-.8974,1.6832;-1.1661,.1678,3.317;/R:/0/N:31,2,5,6,3,21,4,32,8,16,13,28,17,18,7,9,29,24,25,23,26,12,27,11,14,15,22,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,26.3,28.3 Gaussian 16 GINC-O0382 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(CH5Mo6O21Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;s32;/rC:.4619,-1.0398,.3946;-4.4592,-.2996,-.4514;-2.4866,1.9279,1.1782;3.0498,-2.4057,.1775;.7432,2.5661,-.4407;-1.3945,-1.7686,-1.1697;-2.225,.761,-.5346;-5.9076,-1.0855,-.0154;-3.1976,3.4585,1.0385;2.0355,-.7317,-1.0036;-.6297,2.3825,.8212;-3.2263,-1.7411,-.6201;.1918,1.8467,-1.8948;2.3392,1.8709,.1133;2.5201,-.5076,1.357;-4.7923,.5124,-1.9102;-1.0702,-1.005,-2.65;-1.059,-3.417,-1.3878;1.8448,-.8713,-1.9362;2.7248,-.6271,2.2879;3.8885,.6192,-.1081;4.5159,-1.205,-.1651;3.3099,-3.2697,1.636;4.3659,1.1575,-1.6499;4.9666,1.3224,1.0016;2.8752,-3.5113,-1.1141;-4.1262,.8254,1.0017;.9641,4.2331,-.732;-2.2887,1.542,2.8528;-1.6188,1.1049,-1.2133;-.8215,-.84,1.7739;-.4384,-.3976,2.9654;-1.9187,-.8974,1.6832;-1.1661,.1678,3.317;/R:/0/N:31,2,5,6,3,21,4,32,8,16,13,28,17,18,7,9,29,24,25,23,26,12,27,11,14,15,22,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,26.3,28.3 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 3.6000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 31 32 4 6 10 15 31 8 12 16 27 7 9 11 27 29 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 33 34 2.9343 2.5346 2.1274 2.3336 1.8946 1.7046 1.9044 1.7024 1.8675 2.089 1.6935 1.9448 1.9837 1.7298 2.2967 1.9257 1.715 1.7091 1.8738 1.7135 1.8268 1.7066 1.9127 1.6969 1.6963 0.9728 2.4202 0.9622 2.004 0.9606 2.2997 1.93 1.7015 1.6994 1.3274 1.1024 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 6 6 6 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 2 5 1 1 4 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 1 1 32 31 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 12 14 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 31 31 32 6 10 31 10 15 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 6 21 20 21 10 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 33 33 34 117.8026 50.6868 134.4569 100.2379 165.0331 89.0549 105.8537 102.93 105.8329 103.3095 114.3149 114.1732 114.4753 119.3282 81.9799 73.7446 130.9056 100.0456 98.5087 109.2398 154.5258 96.928 93.2543 113.2259 107.7783 105.4824 75.621 90.8362 154.0504 110.4861 110.2815 109.4069 107.1286 113.4946 107.7858 112.254 107.8727 108.0852 121.3299 105.6107 102.3525 115.2907 103.9021 106.6982 116.9108 118.0017 131.0228 151.5954 124.0003 111.9502 57.9092 110.229 86.591 62.8153 123.4752 77.037 147.6686 96.8585 99.202 75.4698 154.0646 99.4519 100.4297 101.7794 106.4274 109.6697 123.4626 119.5445 127.502 112.2357 107.3489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 A74 A75 A76 A77 A78 A79 10 15 3 10 10 15 3 10 1 10 11 15 1 10 11 15 31 19 5 20 31 19 5 20 4 2 1 4 4 2 1 4 -1 -1 -1 -1 -2 -2 -2 -2 185.1436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2901 173.0891 168.1382 160.4851 183.0343 148.1634 184.3469 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 6 10 10 10 31 31 31 4 4 4 10 10 10 15 15 15 31 31 31 4 6 7 7 7 9 9 9 27 27 27 29 29 29 19 19 6 6 31 31 4 4 6 6 15 15 8 16 27 8 12 16 9 11 27 29 7 9 11 29 22 22 22 23 23 23 26 26 26 1 15 23 26 11 13 28 1 17 18 5 5 5 5 1 1 1 1 4 4 4 4 10 10 10 10 20 20 20 20 14 15 24 25 1 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 31 31 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 5 5 5 5 5 5 5 5 5 5 5 5 31 31 15 15 15 15 31 31 31 31 31 31 12 12 12 27 27 27 7 7 7 7 27 27 27 27 15 15 15 15 15 15 15 15 15 22 22 22 22 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 32 32 22 23 26 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 12 17 18 19 19 13 14 28 13 14 28 13 14 28 13 14 28 32 33 20 21 20 21 32 33 32 33 32 33 6 6 6 3 3 3 30 30 30 30 2 2 2 2 10 20 21 10 20 21 10 20 21 21 21 21 21 21 21 21 2 2 2 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 34 34 123.0322 -114.4511 2.3501 42.9415 165.4582 -77.7406 -117.5435 4.9732 121.7743 146.5002 -79.9191 31.5866 -162.7416 -29.161 82.3447 179.955 -46.4643 65.0414 4.9472 138.5278 -109.9665 119.1708 1.4791 17.6602 -100.5803 127.285 -100.0132 141.7463 9.6115 17.9715 -100.269 127.5962 144.5367 26.2962 -105.8386 -168.6514 -8.2408 -146.311 42.1324 28.4997 -143.0569 52.4659 -138.0382 -177.9384 -8.4426 3.4003 172.8961 176.3103 62.0483 -72.4696 175.1017 64.1108 -70.333 64.2946 -32.7645 155.0375 -125.0052 -5.0746 113.1068 -23.2865 -136.8802 83.3324 -101.0144 23.5216 -165.715 9.9381 134.4742 -23.5838 152.0693 -83.3946 5.2969 -30.2733 -115.7021 123.219 121.66 0.001 -118.8456 77.5014 -51.9968 -168.3773 -97.0783 -64.7571 57.3134 165.2544 63.0225 -99.7963 -15.8424 160.3785 139.3354 -23.4834 60.4704 -123.3086 83.9253 -78.8935 5.0604 -178.7187 -108.586 88.5952 172.549 -11.23 -2.3133 30.2516 -123.502 127.1003 144.1087 -26.902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00059 0.00129 0.00186 0.00222 0.00267 0.00344 0.00392 0.00424 0.00610 0.00649 0.00727 0.00768 0.00805 0.00944 0.01177 0.01551 0.01561 0.01773 0.01908 0.02027 0.02339 0.02451 0.02836 0.02935 0.03136 0.03345 0.03569 0.03773 0.03934 0.04045 0.04439 0.04499 0.04879 0.05454 0.05967 0.06338 0.06556 0.07367 0.07595 0.07957 0.08367 0.08492 0.08735 0.08935 0.09486 0.09797 0.10290 0.10440 0.10918 0.11072 0.11717 0.12394 0.13021 0.13429 0.13643 0.14001 0.14172 0.14516 0.15462 0.16664 0.16719 0.16938 0.17531 0.17929 0.18464 0.18793 0.19854 0.20917 0.21237 0.23559 0.25468 0.25865 0.26935 0.28014 0.31034 0.31777 0.35348 0.36712 0.42203 0.42866 0.43214 0.44536 0.44966 0.45374 0.48099 0.48765 0.50908 0.51373 0.52111 0.52413 0.52738 0.52782 0.53471 0.53835 0.79961 0.86769 Angle between quadratic step and forces= 67.40 degrees. 1 2 0.00043372 0.00000025 0.00000030 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5.54509 4.78978 4.02028 4.40987 3.58025 3.22120 3.59877 3.21714 3.52914 3.94756 3.20023 3.67510 3.74861 3.26887 4.34006 3.63908 3.24082 3.22981 3.54090 3.23813 3.45224 3.22499 3.61442 3.20667 3.20559 1.83838 4.57357 1.81823 3.78692 1.81521 4.34583 3.64714 3.21533 3.21144 2.50839 2.08333 1.86397 2.05604 0.88465 2.34671 1.74948 2.88037 1.55430 1.84749 1.79647 1.84713 1.80309 1.99517 1.99270 1.99797 2.08267 1.43082 1.28709 2.28473 1.74613 1.71930 1.90659 2.69698 1.69171 1.62760 1.97617 1.88109 1.84102 1.31984 1.58539 2.68869 1.92835 1.92478 1.90951 1.86975 1.98085 1.88122 1.95920 1.88273 1.88644 2.11761 1.84325 1.78639 2.01220 1.81343 1.86223 2.04048 2.05952 2.28678 2.64584 2.16421 1.95390 1.01071 1.92386 1.51130 1.09633 2.15505 1.34455 2.57730 1.69050 1.73140 1.31720 2.68893 1.73576 1.75283 1.77639 1.85751 1.91410 2.15483 2.08644 2.22533 1.95888 1.87359 3.23137 3.14666 3.02097 2.93456 2.80099 3.19455 2.58594 3.21746 2.14732 -1.99755 0.04102 0.74947 2.88779 -1.35683 -2.05152 0.08680 2.12536 2.55691 -1.39485 0.55129 -2.84038 -0.50896 1.43719 3.14081 -0.81096 1.13519 0.08634 2.41777 -1.91928 2.07992 0.02582 0.30823 -1.75546 2.22154 -1.74556 2.47394 0.16775 0.31366 -1.75002 2.22697 2.52264 0.45896 -1.84723 -2.94352 -0.14383 -2.55361 0.73535 0.49741 -2.49681 0.91570 -2.40922 -3.10561 -0.14735 0.05935 3.01761 3.07720 1.08295 -1.26483 3.05610 1.11894 -1.22754 1.12215 -0.57185 2.70591 -2.18175 -0.08857 1.97409 -0.40643 -2.38901 1.45442 -1.76303 0.41053 -2.89227 0.17345 2.34702 -0.41162 2.65411 -1.45551 0.09245 -0.52837 -2.01938 2.15058 2.12337 0.00002 -2.07425 1.35266 -0.90752 -2.93874 -1.69434 -1.13022 1.00031 2.88423 1.09995 -1.74177 -0.27650 2.79913 2.43186 -0.40986 1.05541 -2.15214 1.46477 -1.37695 0.08832 -3.11923 -1.89518 1.54628 3.01155 -0.19600 -0.04037 0.52799 -2.15552 2.21832 2.51517 -0.46953 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00004 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.22980 3.54094 3.23815 3.45225 3.22495 3.61436 3.20664 3.20559 1.83840 4.57377 1.81822 3.78693 1.81519 4.34624 3.64725 3.21534 3.21143 2.50838 2.08331 1.86407 2.05622 0.88481 2.34632 1.74992 2.88074 1.55422 1.84718 1.79627 1.84714 1.80290 1.99491 1.99339 1.99784 2.08308 1.43078 1.28700 2.28431 1.74601 1.71913 1.90661 2.69703 1.69178 1.62784 1.97623 1.88162 1.84059 1.32001 1.58572 2.68839 1.92833 1.92468 1.90944 1.86979 1.98082 1.88118 1.95932 1.88268 1.88641 2.11765 1.84332 1.78648 2.01192 1.81354 1.86226 2.04049 2.05949 2.28677 2.64581 2.16496 1.95365 1.01082 1.92492 1.51125 1.09606 2.15439 1.34469 2.57736 1.69064 1.73132 1.31716 2.68954 1.73519 1.75286 1.77627 1.85749 1.91405 2.15475 2.08634 2.22542 1.95893 1.87355 3.23113 3.14676 3.02092 2.93574 2.80077 3.19494 2.58594 3.21665 2.14747 -1.99699 0.04153 0.74904 2.88776 -1.35690 -2.05173 0.08699 2.12551 2.55694 -1.39514 0.55109 -2.83997 -0.50886 1.43736 3.13989 -0.81219 1.13403 0.08685 2.41795 -1.91901 2.07954 0.02561 0.30816 -1.75572 2.22143 -1.74607 2.47323 0.16719 0.31272 -1.75116 2.22598 2.52210 0.45822 -1.84782 -2.94408 -0.14412 -2.55361 0.73657 0.49593 -2.49707 0.91551 -2.40916 -3.10595 -0.14743 0.05935 3.01787 3.07750 1.08348 -1.26457 3.05528 1.11816 -1.22853 1.12199 -0.57182 2.70539 -2.18183 -0.08790 1.97522 -0.40448 -2.38783 1.45412 -1.76253 0.41050 -2.89270 0.17384 2.34687 -0.41196 2.65458 -1.45558 0.09275 -0.52835 -2.01981 2.15031 2.12300 -0.00046 -2.07470 1.35202 -0.90796 -2.93914 -1.69373 -1.12944 1.00148 2.88540 1.09997 -1.74169 -0.27672 2.79921 2.43183 -0.40983 1.05514 -2.15212 1.46466 -1.37700 0.08797 -3.11929 -1.89409 1.54744 3.01241 -0.19485 -0.04067 0.52790 -2.15624 2.21765 2.51513 -0.46980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002091 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.273700e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1144 A 992 A 992 1645 1144 142 141 4852.5051056496 34 34 34 1.00e+00 60 F IExCor= 4134 DFT=T 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4.942286 4.335718 1.826848 5.369556 4.741712 8.761658 5.833809 2.848345 3.094780 6.675279 2.940177 0.000000 2.333605 7.212799 5.570540 2.296662 3.979538 4.826855 5.263415 8.558251 6.965926 2.420229 4.308301 6.200953 4.640954 2.690155 0.000000 5.943701 1.702438 4.105821 8.623938 6.084313 4.158848 2.923177 2.717977 4.462840 6.999137 5.318292 3.032304 5.159540 7.536451 8.073789 0.000000 3.408619 4.100842 5.026295 5.189608 4.574160 1.696896 2.987886 5.508896 6.168798 3.525778 4.870191 3.051372 3.208607 5.247022 5.403221 4.086993 0.000000 3.337893 4.707083 6.098382 4.511717 6.320035 1.696325 4.420744 5.552310 7.598236 4.115155 6.220793 2.845153 5.433961 6.462452 5.367405 5.445208 2.722339 0.000000 2.715481 6.501715 6.024672 2.876545 3.907185 3.447543 4.603525 7.989701 7.281658 0.962165 4.930938 5.310804 3.181486 3.458998 3.381432 6.779838 3.004146 3.900472 0.000000 2.979156 7.695459 5.909107 2.779021 4.644134 5.497840 5.864559 8.946090 7.302581 3.364500 4.739358 6.716590 5.480034 3.334307 0.960566 8.684927 6.239252 5.967542 4.321754 0.000000 3.840115 8.405105 6.633926 3.152018 3.713969 5.893917 6.129983 9.943722 7.719391 2.461823 4.938313 7.513539 4.285443 2.003952 2.299714 8.866483 5.804207 6.512055 3.120996 2.940792 0.000000 4.095789 9.025190 7.788115 1.925717 5.341385 6.021563 7.031448 10.425239 9.093711 2.660733 6.349856 7.774033 5.568047 3.778448 2.605074 9.624798 6.117174 6.121074 3.222271 3.091843 1.929985 0.000000 3.824198 8.575382 7.798951 1.714969 6.704974 5.679451 7.182772 9.615574 9.379414 3.877187 6.937715 7.081507 6.954597 5.448534 2.886301 9.618942 6.533298 5.315262 4.545258 2.784046 4.301190 2.993519 0.000000 4.924393 9.024537 7.453131 4.215244 4.070670 6.478778 6.696385 10.641792 8.350410 3.068856 5.706449 8.191701 4.237776 2.779428 3.901461 9.184574 5.935371 7.101061 3.248710 4.624368 1.701481 2.794427 5.613601 0.000000 5.122531 9.674047 7.479851 4.272188 4.632907 7.398071 7.375225 11.183900 8.439135 4.102586 5.698717 8.895951 5.609214 2.827200 3.075762 10.216154 7.429298 8.029873 4.815458 3.237400 1.699420 2.819927 4.922822 2.723696 0.000000 3.769484 8.034205 7.974266 1.709141 6.475639 4.612015 6.678364 9.177678 9.491660 2.905790 7.125112 6.372281 6.043067 5.546338 3.905758 8.695661 4.920092 3.944891 2.950807 4.462651 4.370379 2.985182 2.794667 4.930229 5.675767 0.000000 4.989813 1.867539 1.983678 7.912965 5.368619 4.348104 2.445168 2.803393 2.792307 6.664250 3.831797 3.166568 5.298819 6.609430 6.788013 3.003402 5.101431 5.754590 6.867576 7.120396 8.093806 8.953786 8.512799 8.902695 9.106395 8.503176 0.000000 5.415193 7.073546 4.568350 7.017927 1.706589 6.463271 4.718543 8.718939 4.588450 5.086344 2.894302 7.298109 2.764713 2.861026 5.409191 6.954630 5.937607 7.940214 5.317989 5.986723 4.690578 6.519976 8.209859 4.677031 5.243845 7.985886 6.366222 0.000000 4.502676 4.361208 1.729814 7.158324 4.592181 5.285865 3.476830 5.312881 2.791198 6.224139 2.754268 4.870269 5.365171 5.388029 5.437186 5.478503 6.184942 6.639803 6.770906 5.491700 6.912000 7.934511 7.481814 8.044019 7.490950 8.242504 2.704963 5.538267 0.000000 3.393299 3.258920 2.673893 6.004601 2.882969 2.882513 0.972831 4.962459 3.619745 4.095264 2.598026 3.321959 2.071935 4.244163 5.132037 3.302617 2.610926 4.559766 4.052774 5.841668 5.638096 6.638487 7.179668 6.000908 6.951336 6.443282 3.357263 4.085176 4.144029 0.000000 1.894585 4.298471 3.284629 4.470680 4.353682 3.139341 3.140392 5.397225 4.966321 3.986037 3.365900 3.510893 4.658821 4.482987 3.383895 5.582884 4.434024 4.085785 4.568982 3.589634 5.277812 5.690413 4.794850 6.528575 6.226916 5.398358 3.780375 5.933308 2.998489 3.652667 0.000000 2.798487 5.277314 3.577268 4.896150 4.667015 4.460066 4.096763 6.266524 5.118186 4.688723 3.516146 4.736309 5.390283 4.582151 3.369250 6.599595 5.683372 5.333999 5.428011 3.243047 5.403902 5.915826 4.905701 6.841137 6.002427 6.108793 4.353342 6.089384 2.682995 4.594784 1.327384 0.000000 2.710716 3.371624 2.925694 5.406330 4.857218 3.028676 2.786108 4.339539 4.585328 4.783490 3.627992 2.779731 4.978558 5.315848 4.467837 4.812186 4.416841 4.064293 5.221611 4.690474 6.263572 6.701864 5.741792 7.404661 7.266317 6.135093 2.881944 6.361220 2.730524 3.533945 1.102449 2.021108 0.000000 3.556569 5.026295 3.068581 5.852668 4.849537 4.892098 4.038307 5.929337 4.488627 5.452252 3.379662 4.836267 5.641444 5.045039 4.229212 6.371141 6.082012 5.915887 6.143506 4.102425 6.122444 6.804068 5.888717 7.500267 6.656177 7.035872 3.815177 6.120355 1.834194 4.648352 1.875021 0.986370 2.090564 0.000000 CH5Mo6O21Pt(2-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;s32;/rC:.601,-.8316,.5053;-4.3776,-.9022,-.3247;-2.7308,1.781,.9389;3.3537,-1.8444,.4205;.3736,2.6268,-.8239;-1.1398,-2.0201,-.9023;-2.3137,.4343,-.6026;-5.7008,-1.8119,.2473;-3.649,3.1644,.6059;2.1122,-.5072,-.9567;-.9567,2.4332,.4815;-2.9559,-2.1693,-.3211;-.0762,1.6429,-2.1527;2.0526,2.2424,-.2153;2.5675,.1081,1.3393;-4.825,-.355,-1.8735;-.9297,-1.4327,-2.4804;-.5781,-3.6207,-.8991;1.9402,-.8002,-1.8568;2.7895,.1488,2.273;3.7609,1.1978,-.2968;4.6367,-.5125,-.1165;3.7361,-2.4527,1.9777;4.154,1.5768,-1.9083;4.7334,2.1905,.6813;3.3316,-3.1325,-.7027;-4.2009,.4492,.9521;.3586,4.2514,-1.3464;-2.4761,1.6631,2.6458;-1.7635,.7606,-1.3355;-.6937,-.6207,1.8722;-.3728,.0318,2.9827;-1.7724,-.8409,1.8147;-1.1713,.5349,3.2694;/R:/0/N:31,2,5,6,3,21,4,32,8,16,13,28,17,18,7,9,29,24,25,23,26,12,27,11,14,15,22,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,26.3,28.3 0.1081804 0.0514446 0.0412566 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1120 1120 1120 1120 1120 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -2151.53071542852 -2151.53071543 1 0.7587 1.796526416999e+03 -1.468228586336e+04 5.881723625281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761291066 LenY= 14759981186 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7587 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10385 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.41D-13 1.00D-09 XBig12= 8.49D+03 6.06D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-13 1.00D-09 XBig12= 5.28D+03 6.98D+00. 102 vectors produced by pass 2 Test12= 2.41D-13 1.00D-09 XBig12= 1.15D+02 7.50D-01. 102 vectors produced by pass 3 Test12= 2.41D-13 1.00D-09 XBig12= 3.99D+00 1.28D-01. 102 vectors produced by pass 4 Test12= 2.41D-13 1.00D-09 XBig12= 8.14D-02 1.94D-02. 102 vectors produced by pass 5 Test12= 2.41D-13 1.00D-09 XBig12= 1.22D-03 2.50D-03. 102 vectors produced by pass 6 Test12= 2.41D-13 1.00D-09 XBig12= 1.20D-05 1.73D-04. 97 vectors produced by pass 7 Test12= 2.41D-13 1.00D-09 XBig12= 1.16D-07 1.38D-05. 37 vectors produced by pass 8 Test12= 2.41D-13 1.00D-09 XBig12= 8.97D-10 1.26D-06. 13 vectors produced by pass 9 Test12= 2.41D-13 1.00D-09 XBig12= 8.13D-12 1.10D-07. 3 vectors produced by pass 10 Test12= 2.41D-13 1.00D-09 XBig12= 1.08D-13 1.25D-08. 2 vectors produced by pass 11 Test12= 2.41D-13 1.00D-09 XBig12= 1.09D-15 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 866 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 540.980 -10.168 366.414 -10.403 4.885 301.621 1341.844 -114.714 934.378 -102.798 64.886 990.376 -0.0085 -0.984 -0.351 -0.328 0.7588 0.6446 0.0933 0.0099 1.157 0.413 0.386 -0.6243 0.7606 -0.1782 -0.2801 0.1151 0.953 -0.1002 0.9839 -0.1483 0.9547 0.137 0.2641 -9.0E-4 -7.0E-4 0.0016 0.033 0.023 -0.056 0.012 0.008 -0.02 0.011 0.008 -0.019 2 Mo 95 0.5653 0.7593 0.3224 -0.1999 -0.2531 0.9466 0.8003 -0.5995 0.0087 -0.0021 -8.0E-4 0.0028 0.072 0.027 -0.099 0.026 0.01 -0.035 0.024 0.009 -0.033 3 Mo 95 0.1496 0.2677 0.9518 0.9109 -0.4117 -0.0273 0.3845 0.8711 -0.3054 -0.098 0.0447 0.0534 3.424 -1.56 -1.864 1.222 -0.557 -0.665 1.142 -0.52 -0.622 4 Mo 95 0.1235 0.4684 0.8749 0.9897 0.0064 -0.1432 -0.0727 0.8835 -0.4627 -0.0013 -6.0E-4 0.0019 0.046 0.021 -0.067 0.016 0.007 -0.024 0.015 0.007 -0.022 5 Mo 95 -0.4056 -0.4419 0.8001 0.8418 -0.5216 0.1387 0.3561 0.7298 0.5835 -0.0057 7.0E-4 0.005 0.201 -0.025 -0.176 0.072 -0.009 -0.063 0.067 -0.008 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9500 -0.3418 3.6335 3.7711 -436.0628 -365.5596 -312.1849 2.0328 -2.1197 3.8467 -64.7937 5.7095 59.0842 2.0328 -2.1197 3.8467 123.0057 -76.3390 49.4999 -24.0504 12.6913 5.1761 18.8807 -26.5237 33.6086 42.3364 -18385.2525 -7288.5586 -2620.4513 -440.2272 -25.8183 138.9706 65.2283 -4.2232 27.2658 -4240.8170 -3199.6168 -1600.5129 35.6575 41.5695 54.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2151.5307154 0.758695 0. 0.750048 9.669E-9 1.332E-5 0.1323015 0.1704033 -46.6653001,2.7267844,43.9385158,8.9018132,-1.977597,-2.4653315 C01 [X(C1H5Mo6O21Pt1)] -0.4204522 -0.276175 1.3957967 0.6422473 0.0342797 -0.230224 -0.2049859 -0.0727332 -0.0559754 -0.8240109 0.0206032 -0.0908372 3.5642493 0.1504497 0.0870448 -0.0731156 2.3648545 0.0972668 0.7034267 0.2713857 2.0435307 3.9742757 0.4890773 -0.1251535 -0.0311602 2.6664251 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