Gaussian 16 GINC-O0552 RABBANI15 Checking optimization ES64L-G16RevA.03 29-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 31 31 133 135 924 (5D, 7F) def2TZVP 87 87 C1[X(H4Mo6O20Pt)] C1[X(H4Mo6O20Pt)] UM06L def2TZVP FOpt #p opt=modredundant freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1090.7060000000004 -2 3 AuxInfo=1/1/N:2;3;5;6;21;4;9;12;15;7;8;10;11;13;14;16;17;18;22;23;24;25;26;27;28;29;1;31/rA:31nPtMoMoMoMoMoO1O1OOOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HH/rB:;;;;s1;s2;s3;s1;s3s5;s2s6;s4;s5;s5;s1;s2;s6;s6;s9;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s12;s1;/rC:.0796,-.2876,-.5905;4.2169,-.784,.0508;2.2831,2.2547,.4555;-2.7882,-2.4901,.2671;-1.0157,3.2803,-.4468;1.0593,-2.7326,-.0528;5.1198,-1.2582,-1.3248;1.7203,1.744,1.9817;-.95,1.0993,.7149;.8496,2.7753,-.6478;2.708,-1.8436,.3274;-1.1743,-3.1549,-.693;-1.2374,4.0713,1.0374;-2.5196,2.2388,-.8746;-2.1033,-.607,-1.1059;5.1845,-.7242,1.4642;.6216,-3.4524,1.4332;1.4622,-3.8173,-1.3241;-.5732,1.1127,1.6032;-2.2889,-.45,-2.0373;-3.2344,.8606,.3499;-2.9587,-.9018,1.2218;-4.1217,-2.7276,-.7583;-3.6093,1.7697,1.7325;-4.7059,.5913,-.4563;-2.8959,-3.6745,1.4752;3.3417,.9281,-.3035;-1.1075,4.4852,-1.6477;3.2673,3.6288,.6967;-1.1584,-2.7687,-1.58;.7926,-1.1619,-1.7196;/R:/0/N:4,21,5,3,2,6,12,23,26,24,25,13,28,8,29,7,16,17,18,9,15,22,14,10,27,11,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32304771/Gau-5927.inp" -scrdir="/tmp/slurmtmp.32304771/" nprocshared=28 mem=110gb chk=01.chk #p opt=modredundant freq m06l/Def2TZVP scf=(xqc,intrep,maxconventional 1/18=120,19=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 B F 4 5 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 31 195 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 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 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 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 (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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 9 12 14 15 15 15 21 21 21 6 9 15 31 7 11 16 27 8 10 27 29 5 12 22 23 26 10 13 14 28 11 17 18 19 30 21 20 21 30 22 24 25 2.6882 2.1651 2.2656 1.5961 1.7125 1.8645 1.7139 1.9551 1.7049 1.8824 1.8593 1.7073 6.0786 1.9921 1.861 1.6988 1.6952 1.9429 1.6964 1.8787 1.7036 1.9113 1.7082 1.7191 0.9649 0.9676 1.9773 0.9626 2.3564 2.4064 1.9855 1.6967 1.6994 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|Frozen|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 6 6 6 9 15 7 7 7 11 11 16 8 8 8 10 10 27 12 12 12 22 22 23 10 10 10 13 13 14 1 1 1 11 11 17 1 3 2 4 5 1 1 1 20 20 21 14 14 14 14 15 15 15 22 22 24 4 2 12 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 11 12 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 30 9 15 31 15 31 11 16 27 16 27 27 10 27 29 27 29 29 22 23 26 23 26 26 13 14 28 14 28 28 11 17 18 17 18 18 19 5 6 30 21 20 21 30 21 30 30 15 22 24 25 22 24 25 24 25 25 21 3 15 129.4437 105.5693 58.7047 76.6604 101.0829 112.8596 111.9909 109.4477 110.756 99.3383 111.8163 110.8617 109.8558 107.7548 113.0554 107.4132 107.6818 127.3225 107.3618 99.3108 110.9169 102.9963 106.4128 109.7041 126.9306 99.3598 110.6802 106.2586 100.8618 86.0514 117.6369 120.7572 104.1198 103.7943 115.9439 112.2267 137.9342 158.8985 108.7763 122.3278 112.5188 103.5425 78.0637 113.8026 91.8103 150.4249 82.9932 147.1885 102.1826 97.4496 69.6246 160.6032 91.3673 98.537 100.8306 106.2707 123.0254 143.6799 99.8726 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 A60 A61 9 9 1 1 31 31 6 6 -1 -2 188.1484 estimate D2E/DX2|estimate D2E/DX2 179.0365 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 9 9 9 15 15 15 31 31 31 6 15 6 6 6 9 9 9 31 31 31 7 16 27 7 11 16 8 27 29 8 10 29 22 23 26 12 23 26 13 14 28 10 13 28 1 17 18 4 5 5 5 5 1 1 1 1 20 20 20 20 30 30 30 30 1 20 21 14 15 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 6 6 6 6 6 6 6 6 6 9 9 15 15 15 15 15 15 15 15 15 11 11 11 27 27 27 10 10 10 27 27 27 12 12 12 22 22 22 10 10 10 14 14 14 11 11 11 30 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 22 22 22 22 11 17 18 11 17 18 11 17 18 19 19 20 21 30 20 21 30 20 21 30 6 6 6 3 3 3 5 5 5 2 2 2 30 30 30 21 21 21 3 3 3 21 21 21 2 2 2 15 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 12 12 12 4 4 4 4 -92.6841 11.1954 163.6036 -178.0424 -74.1628 78.2453 88.2794 -167.8411 -15.4329 39.1905 138.5206 -110.343 126.3411 -23.3634 121.9416 -1.3743 -151.0788 -50.0065 -173.3224 36.9731 -53.7365 179.7967 62.081 -176.5527 65.0504 -51.8655 17.8098 141.6748 -99.6764 -8.8822 -133.2977 108.2096 -85.1261 50.0064 160.5705 78.4597 -55.4172 -168.9113 32.0328 -105.5676 143.1593 82.2227 -55.0479 -167.2048 -58.5473 -176.0695 62.1762 34.5735 -101.4812 -68.4093 59.5506 168.0503 73.3112 -88.3018 -33.6144 170.6498 -49.1555 149.2315 -156.081 48.1831 162.933 1.32 56.0074 -99.7285 83.9794 -163.379 -12.4757 -61.9018 -26.6082 169.2966 60.8047 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 1066 A 924 A 1535 1066 4323.3788552448 31 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 26 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00219 0.00437 0.00527 0.00559 0.00918 0.01071 0.01267 0.01398 0.01690 0.01848 0.02278 0.02959 0.03233 0.03681 0.03816 0.04581 0.05157 0.05963 0.06597 0.07236 0.07520 0.07994 0.08285 0.08951 0.09463 0.10502 0.10563 0.11343 0.11865 0.12661 0.13009 0.13442 0.13680 0.13989 0.14646 0.15152 0.15311 0.15604 0.16035 0.16304 0.16461 0.17314 0.17829 0.18192 0.18635 0.18904 0.19062 0.19651 0.20164 0.20250 0.20808 0.21326 0.21466 0.21980 0.22027 0.22520 0.22747 0.23395 0.24050 0.24527 0.25464 0.26195 0.26515 0.27014 0.27312 0.29237 0.30689 0.39319 0.43057 0.43697 0.44019 0.44725 0.44893 0.45318 0.45445 0.46283 0.46572 0.46780 0.47620 0.48949 0.54462 0.54986 0.56479 0.80057 1.25457 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -5.73479009e-08 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 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 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 5.09530 4.08547 4.30339 3.02037 3.23781 3.52096 3.23637 3.69053 3.22348 3.55064 3.51423 3.22680 11.48693 3.76842 3.52119 3.20942 3.20286 3.67720 3.20510 3.54639 3.21948 3.60669 3.22920 3.24631 1.82443 1.82880 3.73874 1.81918 4.42235 4.53333 3.74950 3.20609 3.21127 2.27623 1.83056 1.01216 1.33949 1.76696 1.96421 1.95484 1.91889 1.94018 1.73327 1.94130 1.92772 1.91667 1.88375 1.97073 1.88090 1.88115 2.22656 1.87553 1.73297 1.92903 1.79964 1.85647 1.90208 2.23799 1.73000 1.92302 1.85633 1.76130 1.50348 2.03250 2.12660 1.81947 1.80938 2.02446 1.96078 2.40698 2.86451 1.88902 2.13615 1.96647 1.80928 1.36430 1.98147 1.60867 2.62112 1.43116 2.56293 1.78484 1.70102 1.22486 2.80310 1.60152 1.72290 1.76228 1.85426 2.14045 2.51619 1.76588 3.28840 3.12802 -1.63038 0.18482 2.84278 -3.11583 -1.30063 1.35733 1.52478 -2.94320 -0.28524 0.71210 2.42945 -1.92860 2.20524 -0.40339 2.10657 -0.04278 -2.65141 -0.88873 -3.03808 0.63648 -1.36395 2.71031 0.66499 -2.87304 1.34696 -0.69752 0.23739 2.39109 -1.81651 -0.24188 -2.40169 1.80606 -1.45911 0.89514 2.82436 1.36279 -0.97261 -2.95074 0.61851 -1.77847 2.55426 1.41816 -0.97190 -2.92872 -0.66256 -2.69289 1.46430 0.59334 -1.79162 -1.22040 1.01440 2.90790 1.29045 -1.53142 -0.52964 2.98846 -0.84900 2.61232 -2.66909 0.84902 2.86107 0.03920 1.04098 -1.72410 1.46608 -2.84986 -0.22488 -1.07386 -0.46843 2.96009 1.06574 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00151 0.00001 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00018 -0.00000 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2.62100 1.43122 2.56295 1.78491 1.70103 1.22488 2.80313 1.60144 1.72277 1.76231 1.85426 2.14043 2.51601 1.76575 3.28840 3.12806 -1.63027 0.18488 2.84284 -3.11576 -1.30061 1.35735 1.52486 -2.94318 -0.28522 0.71207 2.42944 -1.92873 2.20522 -0.40331 2.10644 -0.04280 -2.65133 -0.88886 -3.03809 0.63656 -1.36401 2.71020 0.66482 -2.87286 1.34714 -0.69734 0.23713 2.39086 -1.81677 -0.24225 -2.40206 1.80569 -1.45950 0.89471 2.82394 1.36298 -0.97237 -2.95050 0.61913 -1.77795 2.55484 1.41788 -0.97230 -2.92908 -0.66242 -2.69278 1.46441 0.59363 -1.79147 -1.22007 1.01460 2.90812 1.29044 -1.53134 -0.53007 2.98848 -0.84903 2.61237 -2.66954 0.84900 2.86130 0.03952 1.04079 -1.72385 1.46578 -2.85011 -0.22540 -1.07418 -0.46856 2.95984 1.06552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001123 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.657696e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 9 12 14 15 15 15 21 21 21 6 9 15 31 7 11 16 27 8 10 27 29 5 12 22 23 26 10 13 14 28 11 17 18 19 30 21 20 21 30 22 24 25 2.6963 2.1619 2.2773 1.5983 1.7134 1.8632 1.7126 1.9529 1.7058 1.8789 1.8597 1.7076 6.0786 1.9942 1.8633 1.6984 1.6949 1.9459 1.6961 1.8767 1.7037 1.9086 1.7088 1.7179 0.9654 0.9678 1.9785 0.9627 2.3402 2.3989 1.9842 1.6966 1.6993 -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 = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 9 15 7 7 7 11 11 16 8 8 8 10 10 27 12 12 12 22 22 23 10 10 10 13 13 14 1 1 1 11 11 17 1 3 2 4 5 1 1 1 20 20 21 14 14 14 14 15 15 15 22 22 24 4 2 12 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 11 12 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 30 9 15 31 15 31 11 16 27 16 27 27 10 27 29 27 29 29 22 23 26 23 26 26 13 14 28 14 28 28 11 17 18 17 18 18 19 5 6 30 21 20 21 30 21 30 30 15 22 24 25 22 24 25 24 25 25 21 3 15 130.4186 104.8836 57.9927 76.7469 101.2394 112.541 112.0038 109.9445 111.1644 99.3089 111.2281 110.4504 109.8171 107.9309 112.9147 107.7676 107.7818 127.5727 107.4601 99.2918 110.525 103.1115 106.3679 108.9813 128.2275 99.1215 110.1808 106.36 100.9151 86.1428 116.4538 121.8451 104.2478 103.6696 115.9932 112.3443 137.91 164.1241 108.2331 122.3926 112.6706 103.6643 78.1684 113.5301 92.1702 150.1789 81.9997 146.8453 102.2636 97.4612 70.1793 160.6061 91.7601 98.7151 100.9713 106.2414 122.6387 144.167 101.1774 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A60 9 1 31 6 -1 188.4112 -DE/DX|=|0.0 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 9 9 9 15 15 15 31 31 31 6 15 6 6 6 9 9 9 31 31 31 7 16 27 7 11 16 8 27 29 8 10 29 22 23 26 12 23 26 13 14 28 10 13 28 1 17 18 4 5 5 5 5 1 1 1 1 20 20 20 20 30 30 30 30 1 20 21 14 15 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 6 6 6 6 6 6 6 6 6 9 9 15 15 15 15 15 15 15 15 15 11 11 11 27 27 27 10 10 10 27 27 27 12 12 12 22 22 22 10 10 10 14 14 14 11 11 11 30 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 22 22 22 11 17 18 11 17 18 11 17 18 19 19 20 21 30 20 21 30 20 21 30 6 6 6 3 3 3 5 5 5 2 2 2 30 30 30 21 21 21 3 3 3 21 21 21 2 2 2 15 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 12 12 12 4 4 4 -93.4137 10.5895 162.8795 -178.5241 -74.5209 77.7691 87.3637 -168.6331 -16.3431 40.8005 139.1975 -110.5004 126.351 -23.1125 120.6973 -2.4513 -151.9148 -50.9206 -174.0692 36.4674 -78.1488 155.2893 38.1011 -164.6132 77.1753 -39.9647 13.6013 136.9995 -104.0783 -13.8585 -137.6065 103.4796 -83.6007 51.2875 161.8239 78.0824 -55.7264 -169.0648 35.4378 -101.8988 146.3484 81.2548 -55.6858 -167.8031 -37.9616 -154.2914 83.8981 33.9961 -102.6521 -69.9237 58.1209 166.6102 73.9372 -87.7438 -30.3462 171.2262 -48.6439 149.6751 -152.9273 48.6451 163.9272 2.2462 59.6438 -98.7837 84.0002 -163.2851 -12.8848 -61.5276 -26.8393 169.6004 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 1090.7060000000004 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AuxInfo=1/1/N:2;3;5;6;21;4;9;12;15;7;8;10;11;13;14;16;17;18;22;23;24;25;26;27;28;29;1;31/rA:31nPtMoMoMoMoMoO1O1OOOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HH/rB:;;;;s1;s2;s3;s1;s3s5;s2s6;s4;s5;s5;s1;s2;s6;s6;s9;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s12;s1;/rC:.0797,-.2885,-.626;4.1855,-.8343,.1256;2.3099,2.2547,.4446;-2.8039,-2.4577,.3045;-.9796,3.2873,-.4805;1.0044,-2.7744,-.141;5.2582,-1.254,-1.1428;1.7232,1.8074,1.9825;-.8843,1.1301,.6903;.8948,2.7985,-.6654;2.6898,-1.9432,.1924;-1.2386,-3.1472,-.7207;-1.1922,4.1139,.9852;-2.4942,2.2472,-.8628;-2.1326,-.5671,-1.0884;4.9782,-.7731,1.6425;.573,-3.4677,1.3601;1.3413,-3.8801,-1.4119;-.4795,1.1515,1.5665;-2.343,-.3961,-2.0121;-3.1964,.8941,.3982;-2.9194,-.8673,1.2686;-4.1813,-2.6665,-.6669;-3.5059,1.8205,1.7854;-4.6999,.6496,-.3552;-2.8858,-3.6454,1.5108;3.3044,.8606,-.2807;-1.0753,4.4612,-1.7115;3.3549,3.5896,.6484;-1.2466,-2.7375,-1.5974;.7517,-1.1804,-1.7694;/R:/0/N:4,21,5,3,2,6,12,23,26,24,25,13,28,8,29,7,16,17,18,9,15,22,14,10,27,11,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 0.0864859 0.0668803 0.0413848 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= 1044 1044 1044 1044 1044 MxSgAt= 31 MxSgA2= 31. 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= 1045 1044 1044 1044 1045 MxSgAt= 31 MxSgA2= 31. 1 2.0092 -0.1334 -15.531 -5.542 -5.181 -0.1228 -0.5637 0.8168 0.1322 15.395 5.493 5.135 0.9358 0.2082 0.2844 0.0026 0.1858 0.9826 0.192 0.9642 -0.1828 0.9814 -0.1892 0.0332 -0.1114 0.0251 0.0863 3.89 -0.875 -3.015 1.388 -0.312 -1.076 1.298 -0.292 -1.006 2 Mo 95 0.1021 -0.5429 0.8335 0.8854 -0.3323 -0.3249 0.4534 0.7712 0.4468 -0.0209 0.0033 0.0176 0.73 -0.117 -0.613 0.26 -0.042 -0.219 0.243 -0.039 -0.205 3 Mo 95 0.1355 0.3107 0.9408 -0.5976 0.783 -0.1725 0.7902 0.5389 -0.2918 -0.0044 -0.0025 0.0069 0.152 0.088 -0.24 0.054 0.031 -0.086 0.051 0.029 -0.08 4 Mo 95 -0.4143 -0.166 0.8949 0.79 0.4227 0.4441 -0.452 0.891 -0.044 -0.0037 -0.0015 0.0051 0.128 0.051 -0.179 0.046 0.018 -0.064 0.043 0.017 -0.06 5 Mo 95 -0.2642 0.0633 0.9624 0.9502 -0.1538 0.271 0.1652 0.9861 -0.0196 -0.1316 0.0476 0.084 4.597 -1.662 -2.934 1.64 -0.593 -1.047 1.533 -0.555 -0.979 6 Mo 95 0.1467 0.9486 -0.2803 0.9366 -0.2244 -0.2692 0.3183 0.223 0.9214 -0.1158 -0.0391 0.1549 8.378 2.831 -11.209 2.99 1.01 -4.0 2.795 0.944 -3.739 7 O 17 -0.6838 0.7 -0.206 -0.5316 -0.2845 0.7978 0.4998 0.655 0.5666 -0.0176 -0.0064 0.024 1.273 0.466 -1.739 0.454 0.166 -0.621 0.425 0.155 -0.58 8 O 17 0.372 -0.5945 0.7129 0.8147 0.5772 0.0563 -0.4449 0.5598 0.699 -0.0258 -0.0164 0.0422 1.868 1.184 -3.052 0.667 0.422 -1.089 0.623 0.395 -1.018 9 O 17 0.9072 -0.0035 -0.4207 0.3893 -0.3724 0.8425 0.1596 0.9281 0.3364 -0.0187 -0.004 0.0227 1.354 0.292 -1.646 0.483 0.104 -0.587 0.452 0.097 -0.549 10 O 17 -0.6927 0.7138 -0.103 0.028 0.1694 0.9851 0.7207 0.6795 -0.1374 -0.101 0.0264 0.0747 7.31 -1.907 -5.403 2.608 -0.681 -1.928 2.438 -0.636 -1.802 11 O 17 -0.1237 -0.119 0.9852 0.7623 -0.6469 0.0176 0.6352 0.7532 0.1708 -0.0271 -0.0216 0.0487 1.961 1.562 -3.522 0.7 0.557 -1.257 0.654 0.521 -1.175 12 O 17 -0.5232 -0.5022 0.6885 -0.2798 0.8644 0.4178 0.805 -0.026 0.5927 -0.0047 0.0015 0.0033 0.342 -0.105 -0.237 0.122 -0.038 -0.085 0.114 -0.035 -0.079 13 O 17 0.0475 0.178 0.9829 0.7569 0.6357 -0.1517 -0.6518 0.7511 -0.1045 -0.0047 -6.0E-4 0.0052 0.338 0.041 -0.379 0.121 0.015 -0.135 0.113 0.014 -0.126 14 O 17 -0.0042 -0.2014 0.9795 -0.126 0.9718 0.1993 0.992 0.1225 0.0294 -0.3333 -0.3218 0.6551 24.116 23.285 -47.401 8.605 8.309 -16.914 8.044 7.767 -15.811 15 O 17 0.1585 0.9793 -0.1258 0.9593 -0.1225 0.2546 -0.2339 0.161 0.9588 -0.1273 -0.0496 0.177 9.214 3.592 -12.806 3.288 1.282 -4.57 3.074 1.198 -4.272 16 O 17 -0.6671 0.6752 0.3147 0.4058 0.6836 -0.6066 0.6247 0.277 0.7301 -0.0897 -0.0657 0.1553 6.487 4.752 -11.239 2.315 1.696 -4.01 2.164 1.585 -3.749 17 O 17 0.2475 -0.6462 0.7219 0.0661 0.7546 0.6529 0.9666 0.1138 -0.2295 -0.1461 -0.1133 0.2594 10.572 8.197 -18.769 3.773 2.925 -6.697 3.527 2.734 -6.261 18 O 17 0.3215 0.8541 -0.4088 0.8548 -0.0761 0.5133 -0.4073 0.5144 0.7546 -0.0075 -0.0042 0.0117 -3.986 -2.253 6.239 -1.422 -0.804 2.226 -1.33 -0.752 2.081 19 H 1 -0.1141 0.9749 0.1914 0.907 0.1808 -0.3804 0.4054 -0.1302 0.9048 -0.0285 -0.0065 0.035 -15.207 -3.453 18.66 -5.426 -1.232 6.658 -5.072 -1.152 6.224 20 H 1 -0.005 -0.626 0.7798 0.5907 0.6274 0.5074 0.8069 -0.4631 -0.3666 -0.0042 -0.0026 0.0068 0.145 0.091 -0.236 0.052 0.032 -0.084 0.048 0.03 -0.079 21 Mo 95 -0.3673 0.919 -0.1436 0.8599 0.3943 0.324 -0.3544 0.0044 0.9351 -0.0071 -0.005 0.0122 0.517 0.363 -0.88 0.184 0.13 -0.314 0.172 0.121 -0.293 22 O 17 -0.594 0.6212 0.5111 0.5989 -0.0827 0.7966 0.5371 0.7793 -0.3229 -0.0066 -0.0046 0.0112 0.479 0.33 -0.809 0.171 0.118 -0.289 0.16 0.11 -0.27 23 O 17 0.3256 0.7105 -0.6238 0.8962 -0.4423 -0.036 0.3015 0.5473 0.7808 -0.0035 -0.0012 0.0046 0.252 0.085 -0.336 0.09 0.03 -0.12 0.084 0.028 -0.112 24 O 17 0.7673 0.6411 -0.0157 0.4064 -0.4672 0.7852 -0.4961 0.6088 0.6191 -0.0082 -0.0059 0.0141 0.591 0.429 -1.021 0.211 0.153 -0.364 0.197 0.143 -0.341 25 O 17 -0.5051 0.8211 0.2658 0.6144 0.1259 0.7789 0.6061 0.5567 -0.5681 -0.0051 2.0E-4 0.0049 0.367 -0.016 -0.352 0.131 -0.006 -0.126 0.123 -0.005 -0.117 26 O 17 0.3501 -0.4053 0.8445 -0.2042 0.8468 0.4911 0.9142 0.3444 -0.2137 -0.0408 -0.0142 0.055 2.955 1.028 -3.983 1.054 0.367 -1.421 0.986 0.343 -1.329 27 O 17 -0.0915 0.3376 0.9368 0.1067 0.9387 -0.3279 0.9901 -0.07 0.1219 -0.0035 0.0 0.0035 0.255 -0.003 -0.253 0.091 -0.001 -0.09 0.085 -0.001 -0.084 28 O 17 0.3941 -0.1195 0.9113 0.1876 0.9811 0.0475 0.8997 -0.1522 -0.409 -0.0638 -0.0366 0.1004 4.619 2.649 -7.268 1.648 0.945 -2.593 1.541 0.883 -2.424 29 O 17 -0.5888 -0.1704 0.7901 -0.5044 0.8413 -0.1944 0.6316 0.5129 0.5813 -0.008 -0.0015 0.0095 -4.272 -0.777 5.049 -1.524 -0.277 1.802 -1.425 -0.259 1.684 30 H 1 -4.88096879e-01 3.17924553e-01 -1.50582366e+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 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 1 0.000090241 0.000570019 0.000482195 0.000552693 -0.000160381 0.000078302 0.000171211 0.000156489 -0.000583327 0.000561615 0.000757944 -0.001309617 -0.001417575 -0.002010631 -0.001049526 0.000475980 0.000277274 -0.000242744 -0.000179100 -0.000274700 0.000012518 -0.000334340 0.000085995 -0.000199235 0.001416392 0.001289158 -0.000589463 -0.000283200 -0.000196976 0.001038870 -0.000368471 -0.001189718 -0.000598810 0.000977128 -0.001572527 0.000358586 0.000120376 -0.000291138 -0.000042149 0.001565107 0.000027184 0.000226629 -0.000589752 0.002214112 -0.000856433 -0.000247050 0.000548155 -0.000114340 -0.000252040 0.000096205 -0.000251055 -0.000571760 0.000294252 0.000437492 -0.000189152 -0.000068666 -0.000092279 -0.000156090 -0.000228092 -0.000065268 -0.000241369 -0.001232786 0.001259826 -0.000768785 0.000842510 0.000806659 -0.000336181 0.000089075 0.000206621 -0.000073049 -0.000012760 -0.000244228 -0.000150352 -0.000027252 -0.000289445 0.000126787 -0.000322414 0.000353505 -0.000502401 0.000514364 0.000447940 -0.000001155 -0.000194458 0.000495864 0.000215254 -0.000244739 0.000107813 0.000083766 0.000221571 0.000363063 0.000305272 0.000042928 -0.000147964 0.002214112 0.000650204 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 2.0092 2.0090 2.0092 2.0091 2.0091 2.0092 2.0092 2.0091 2.0091 2.0091 2.0091 2.0091 2.0091 2.0091 2.0091 2.0091 2.0091 2.0091 2.0090 2.0090 2.0090 2.0090 2.0090 2.0090 open 1 1 1 -2037.55647098673 -2037.55647276607 -0.000001779346 -2037.55647255082 0.000000215258 -2037.55647277367 -0.000000222850 -2037.55647278736 -0.000000013696 -2037.55647279146 -0.000000004102 -2037.55647279180 -0.000000000338 -2037.55647279200 -0.000000000195 -2037.55647279207 -0.000000000070 -2037.55647279212 -0.000000000054 -2037.55647279208 0.000000000044 -2037.55647279 11 2.0090 1.683173971585e+03 -1.335410966249e+04 5.309938535483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761638671 LenY= 14760501249 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. 2.0090 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.1361 -15.847 -5.655 -5.286 -0.1101 -0.5623 0.8196 0.1325 15.429 5.505 5.147 0.9472 0.1904 0.2580 -0.1133 0.1541 0.9815 0.1848 0.9739 -0.1315 0.9762 -0.1665 0.1388 -0.1104 0.0245 0.0859 3.855 -0.855 -2.999 1.375 -0.305 -1.07 1.286 -0.285 -1.001 2 Mo 95 0.0477 -0.5874 0.8079 0.8934 -0.3367 -0.2975 0.4468 0.736 0.5087 -0.0214 0.0037 0.0177 0.747 -0.129 -0.618 0.266 -0.046 -0.22 0.249 -0.043 -0.206 3 Mo 95 0.146 0.3337 0.9313 -0.5935 0.7827 -0.1874 0.7915 0.5254 -0.3123 -0.0044 -0.0024 0.0068 0.154 0.083 -0.237 0.055 0.03 -0.085 0.051 0.028 -0.079 4 Mo 95 -0.441 -0.1817 0.8789 0.7763 0.4142 0.4751 -0.4504 0.8919 -0.0416 -0.0039 -0.0013 0.0052 0.138 0.044 -0.182 0.049 0.016 -0.065 0.046 0.015 -0.061 5 Mo 95 -0.2498 0.0981 0.9633 0.9451 -0.1915 0.2646 0.2105 0.9766 -0.0449 -0.1309 0.0475 0.0834 4.572 -1.658 -2.914 1.631 -0.591 -1.04 1.525 -0.553 -0.972 6 Mo 95 0.1449 0.9545 -0.2608 0.9689 -0.1903 -0.1579 0.2004 0.2298 0.9524 -0.1152 -0.0405 0.1557 8.335 2.933 -11.268 2.974 1.047 -4.021 2.78 0.978 -3.759 7 O 17 -0.6179 0.7462 -0.2477 -0.5201 -0.1516 0.8405 0.5896 0.6483 0.4818 -0.0173 -0.0056 0.0229 1.251 0.404 -1.656 0.447 0.144 -0.591 0.417 0.135 -0.552 8 O 17 0.3332 -0.619 0.7112 0.8457 0.5297 0.0648 -0.4168 0.5799 0.7 -0.0265 -0.0159 0.0424 1.918 1.15 -3.068 0.684 0.41 -1.095 0.64 0.384 -1.024 9 O 17 0.9498 -0.025 -0.312 0.2498 -0.5399 0.8038 0.1885 0.8414 0.5065 -0.0214 -0.0053 0.0268 1.551 0.387 -1.938 0.553 0.138 -0.691 0.517 0.129 -0.646 10 O 17 -0.6813 0.7075 -0.1879 -0.1047 0.1598 0.9816 0.7245 0.6884 -0.0348 -0.1009 0.0226 0.0782 7.299 -1.638 -5.661 2.604 -0.584 -2.02 2.435 -0.546 -1.888 11 O 17 -0.1036 -0.1144 0.988 0.7676 -0.6409 0.0063 0.6325 0.7591 0.1542 -0.0271 -0.0216 0.0487 1.958 1.564 -3.522 0.699 0.558 -1.257 0.653 0.522 -1.175 12 O 17 -0.5671 -0.4679 0.6779 -0.2805 0.8835 0.3752 0.7744 -0.0226 0.6323 -0.0053 8.0E-4 0.0045 0.382 -0.057 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2.98691 2.99601 3.00737 3.01397 3.01557 3.01833 3.02510 3.03243 3.03381 3.04110 3.05243 3.05332 3.06215 3.06748 3.07608 3.08226 3.09849 3.10073 3.10238 3.11077 3.11604 3.12111 3.14236 3.15083 3.15655 3.16779 3.18506 3.19805 3.20717 3.22888 3.25278 3.26901 3.28987 3.31942 3.35177 3.36691 3.38006 3.39484 3.39807 3.43432 3.44968 3.48888 3.49561 3.49967 3.50672 3.51342 3.52943 3.55737 3.59730 3.61100 3.64896 3.67157 3.68366 3.70412 3.73399 3.76013 3.77467 3.83047 3.83728 3.91134 3.93917 4.07063 4.12424 4.13938 4.15590 4.18444 4.21160 4.22934 4.23586 4.24865 4.27206 4.28266 4.28683 4.30626 4.31670 4.35423 5.39264 5.39517 5.39556 5.39911 5.40129 5.40184 5.40498 5.40708 5.40716 5.40915 5.41021 5.41178 5.41378 5.41453 5.41542 5.41681 5.41847 5.42052 5.42224 5.42505 5.42640 5.42821 5.42982 5.43075 5.43180 5.43268 5.43361 5.43612 5.43725 5.43797 5.43855 5.44057 5.44081 5.44113 5.44200 5.44267 5.44307 5.44378 5.44451 5.44464 5.44488 5.44622 5.44752 5.44845 5.44863 5.44966 5.45089 5.45132 5.45272 5.45285 5.45358 5.45400 5.45437 5.45535 5.45667 5.45907 5.45930 5.46308 5.46408 5.46467 5.46646 5.46790 5.46846 5.46872 5.47084 5.47168 5.47244 5.47772 5.47949 5.48095 5.48225 5.48406 5.48650 5.48971 5.49488 5.50140 5.50382 5.50500 5.51225 5.51300 5.51609 5.51830 5.52554 5.52917 5.53365 5.53801 5.54192 5.54504 5.54823 5.55424 5.55536 5.55830 5.56300 5.56466 5.57157 5.57482 5.58219 5.58678 5.58907 5.59199 5.59426 5.59846 5.60287 5.60341 5.60477 5.60638 5.61187 5.61523 5.62120 5.63032 5.64973 5.65012 5.65577 5.66370 5.67279 5.68057 5.68857 5.69077 5.69421 5.70080 5.70319 5.70786 5.72259 5.72865 5.73076 5.74154 5.75132 5.75607 5.75997 5.76773 5.80431 5.81881 5.82775 5.83502 5.84217 5.84722 5.97746 6.44440 6.47172 6.49143 6.51589 6.51892 6.52161 6.52455 6.52772 6.53089 6.53622 6.53960 6.54469 6.55019 6.55332 6.56260 6.56560 6.56830 6.57045 6.57617 6.58827 6.58947 6.59145 6.60323 6.60463 6.61284 6.62248 6.63038 6.63632 6.64311 6.64787 6.65341 6.65516 6.66011 6.66505 6.67046 6.67966 6.68571 6.68717 6.69437 6.69830 6.71174 6.71440 6.72022 6.72334 6.72937 6.73910 6.75781 6.76305 6.76925 6.77406 6.77556 6.79472 6.80448 6.81021 6.81620 6.82913 6.84088 6.84462 6.84721 6.85677 6.87058 6.87523 6.88364 6.88607 6.89202 6.90566 6.91541 6.92153 6.92825 6.92988 6.93568 6.95340 6.96428 6.96759 6.97621 6.99346 6.99819 7.04198 7.05230 7.07503 7.09896 7.16778 7.20324 7.22461 7.23575 7.24667 7.25707 7.27073 7.28154 7.28309 7.28583 7.28952 7.29767 7.29833 7.30915 7.32056 7.33597 7.35044 7.36975 7.38166 7.41095 7.43728 7.53496 25.18777 25.26676 25.28425 25.29114 25.32435 25.47707 28.54921 29.95028 32.15278 43.88268 43.93378 43.97718 44.00066 44.00805 44.02899 44.04113 44.05296 44.07253 44.12195 44.13777 44.14570 44.15789 44.16332 44.18360 44.19245 44.21004 44.24058 44.24923 44.27558 52.43234 85.18000 85.18463 85.19161 85.19285 85.24220 85.26367 284.79555 3-A. -5.05303330e-01 2.25172675e-01 -1.58930564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2844 0.5723 -4.0396 4.2773 -403.2607 -380.6378 -297.2564 5.7338 3.1615 2.2586 -42.8757 -20.2528 63.1285 5.7338 3.1615 2.2586 -84.5947 -47.3836 -76.8588 30.4254 41.0139 -37.9501 -22.2938 -10.5417 -14.7161 -36.5038 -14839.6715 -10887.4703 -1501.7916 60.4696 -85.6723 -103.6372 106.0349 22.0441 34.5932 -4113.3405 -2520.3041 -2062.6477 -107.3576 51.8634 81.2877 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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) 0 3-A -2037.5564728 2.009043 0. 2.00005 2.871E-9 2.575E-4 -31.9931103,-14.9533918,46.9465021,4.0262031,2.2762752,1.5550532 C01 [X(H4Mo6O20Pt1)] -0.5070685 0.2223855 -1.5891359 -0.000003726 0.000006503 0.000001502 0.000001781 0.000002134 0.000003312 0.000004034 -0.000004883 0.000002533 0.000491767 0.001667659 -0.000215028 -0.000501602 -0.001672102 0.000215882 -0.000002434 0.000004372 -0.000008224 0.000000104 -0.000002283 -0.000004331 -0.000001523 -0.000005285 0.000008664 -0.000007895 0.000009029 0.000001079 0.000009946 0.000010905 0.000011391 -0.000003685 -0.000010106 -0.000000303 0.000003399 0.000010828 -0.000007853 0.000002461 -0.000003819 0.000005751 -0.000014842 -0.000000812 0.000010691 0.000015604 0.000002371 -0.000003662 -0.000001396 -0.000002556 0.000000447 0.000000850 -0.000004734 -0.000001731 -0.000000889 0.000000418 -0.000004841 0.000008988 -0.000009124 0.000004131 -0.000013148 0.000013319 0.000008814 -0.000000756 0.000015355 -0.000025060 0.000009705 -0.000014252 0.000001511 0.000001246 -0.000000989 -0.000001741 -0.000002793 -0.000005178 0.000006883 0.000000906 0.000002461 0.000005787 -0.000001726 0.000001069 -0.000008128 -0.000001706 0.000007692 -0.000012530 0.000003511 0.000000123 0.000003546 -0.000000166 -0.000001940 0.000004197 0.000005114 -0.000017420 0.000000495 -0.000001127 0.000001244 -0.000003184 1090.7060000000004 AuxInfo=1/1/N:2;3;5;6;21;4;9;12;15;7;8;10;11;13;14;16;17;18;22;23;24;25;26;27;28;29;1;31/rA:31nPtMoMoMoMoMoO1O1OOOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HH/rB:;;;;s1;s2;s3;s1;s3s5;s2s6;s4;s5;s5;s1;s2;s6;s6;s9;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s12;s1;/rC:.0856,-.2891,-.6303;4.1979,-.7812,.1231;2.2804,2.2812,.4485;-2.7691,-2.4996,.2922;-1.0222,3.2716,-.4766;1.0435,-2.7636,-.151;5.2772,-1.1831,-1.1454;1.6985,1.8221,1.9848;-.8985,1.1128,.6887;.8588,2.8087,-.6612;2.7173,-1.9105,.1859;-1.1937,-3.1653,-.7334;-1.247,4.0914,.9911;-2.5222,2.212,-.8628;-2.1224,-.5965,-1.0953;4.9885,-.7132,1.6408;.6204,-3.4665,1.348;1.3965,-3.8613,-1.4244;-.4947,1.1375,1.5653;-2.3343,-.426,-2.0187;-3.207,.8462,.3942;-2.9068,-.9135,1.2603;-4.1427,-2.7245,-.6808;-3.5301,1.7648,1.7835;-4.7064,.5834,-.3611;-2.8357,-3.6914,1.4954;3.2942,.9026,-.2795;-1.1328,4.4472,-1.7047;3.307,3.6297,.6566;-1.2066,-2.7534,-1.6091;.7706,-1.1689,-1.7755;/R:/0/N:4,21,5,3,2,6,12,23,26,24,25,13,28,8,29,7,16,17,18,9,15,22,14,10,27,11,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 Gaussian 16 GINC-O0552 RABBANI15 Checking optimization ES64L-G16RevA.03 87 C1[X(H4Mo6O20Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVPFreq 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 1090.7060000000004 AuxInfo=1/1/N:2;3;5;6;21;4;9;12;15;7;8;10;11;13;14;16;17;18;22;23;24;25;26;27;28;29;1;31/rA:31nPtMoMoMoMoMoO1O1OOOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HH/rB:;;;;s1;s2;s3;s1;s3s5;s2s6;s4;s5;s5;s1;s2;s6;s6;s9;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s12;s1;/rC:.0856,-.2891,-.6303;4.1979,-.7812,.1231;2.2804,2.2812,.4485;-2.7691,-2.4996,.2922;-1.0222,3.2716,-.4766;1.0435,-2.7636,-.151;5.2772,-1.1831,-1.1454;1.6985,1.8221,1.9848;-.8985,1.1128,.6887;.8588,2.8087,-.6612;2.7173,-1.9105,.1859;-1.1937,-3.1653,-.7334;-1.247,4.0914,.9911;-2.5222,2.212,-.8628;-2.1224,-.5965,-1.0953;4.9885,-.7132,1.6408;.6204,-3.4665,1.348;1.3965,-3.8613,-1.4244;-.4947,1.1375,1.5653;-2.3343,-.426,-2.0187;-3.207,.8462,.3942;-2.9068,-.9135,1.2603;-4.1427,-2.7245,-.6808;-3.5301,1.7648,1.7835;-4.7064,.5834,-.3611;-2.8357,-3.6914,1.4954;3.2942,.9026,-.2795;-1.1328,4.4472,-1.7047;3.307,3.6297,.6566;-1.2066,-2.7534,-1.6091;.7706,-1.1689,-1.7755;/R:/0/N:4,21,5,3,2,6,12,23,26,24,25,13,28,8,29,7,16,17,18,9,15,22,14,10,27,11,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 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 31 195 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 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 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 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 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 9 12 14 15 15 15 21 21 21 6 9 15 31 7 11 16 27 8 10 27 29 5 12 22 23 26 10 13 14 28 11 17 18 19 30 21 20 21 30 22 24 25 2.6963 2.1619 2.2773 1.5983 1.7134 1.8632 1.7126 1.9529 1.7058 1.8789 1.8597 1.7076 6.0786 1.9942 1.8633 1.6984 1.6949 1.9459 1.6961 1.8767 1.7037 1.9086 1.7088 1.7179 0.9654 0.9678 1.9785 0.9627 2.3402 2.3989 1.9842 1.6966 1.6993 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|frozen, calculate D2E/DX2 analyt|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 6 6 6 9 15 7 7 7 11 11 16 8 8 8 10 10 27 12 12 12 22 22 23 10 10 10 13 13 14 1 1 1 11 11 17 1 3 2 4 5 1 1 1 20 20 21 14 14 14 14 15 15 15 22 22 24 4 2 12 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 11 12 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 30 9 15 31 15 31 11 16 27 16 27 27 10 27 29 27 29 29 22 23 26 23 26 26 13 14 28 14 28 28 11 17 18 17 18 18 19 5 6 30 21 20 21 30 21 30 30 15 22 24 25 22 24 25 24 25 25 21 3 15 130.4186 104.8836 57.9927 76.7469 101.2394 112.541 112.0038 109.9445 111.1644 99.3089 111.2281 110.4504 109.8171 107.9309 112.9147 107.7676 107.7818 127.5727 107.4601 99.2918 110.525 103.1115 106.3679 108.9813 128.2275 99.1215 110.1808 106.36 100.9151 86.1428 116.4538 121.8451 104.2478 103.6696 115.9932 112.3443 137.91 164.1241 108.2331 122.3926 112.6706 103.6643 78.1684 113.5301 92.1702 150.1789 81.9997 146.8453 102.2636 97.4612 70.1793 160.6061 91.7601 98.7151 100.9713 106.2414 122.6387 144.167 101.1774 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 A60 A61 9 9 1 1 31 31 6 6 -1 -2 188.4112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2226 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 9 9 9 15 15 15 31 31 31 6 15 6 6 6 9 9 9 31 31 31 7 16 27 7 11 16 8 27 29 8 10 29 22 23 26 12 23 26 13 14 28 10 13 28 1 17 18 4 5 5 5 5 1 1 1 1 20 20 20 20 30 30 30 30 1 20 21 14 15 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 6 6 6 6 6 6 6 6 6 9 9 15 15 15 15 15 15 15 15 15 11 11 11 27 27 27 10 10 10 27 27 27 12 12 12 22 22 22 10 10 10 14 14 14 11 11 11 30 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 22 22 22 22 11 17 18 11 17 18 11 17 18 19 19 20 21 30 20 21 30 20 21 30 6 6 6 3 3 3 5 5 5 2 2 2 30 30 30 21 21 21 3 3 3 21 21 21 2 2 2 15 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 12 12 12 4 4 4 4 -93.4137 10.5895 162.8795 -178.5241 -74.5209 77.7691 87.3637 -168.6331 -16.3431 40.8005 139.1975 -110.5004 126.351 -23.1125 120.6973 -2.4513 -151.9148 -50.9206 -174.0692 36.4674 -78.1488 155.2893 38.1011 -164.6132 77.1753 -39.9647 13.6013 136.9995 -104.0783 -13.8585 -137.6065 103.4796 -83.6007 51.2875 161.8239 78.0824 -55.7264 -169.0648 35.4378 -101.8988 146.3484 81.2548 -55.6858 -167.8031 -37.9616 -154.2914 83.8981 33.9961 -102.6521 -69.9237 58.1209 166.6102 73.9372 -87.7438 -30.3462 171.2262 -48.6439 149.6751 -152.9273 48.6451 163.9272 2.2462 59.6438 -98.7837 84.0002 -163.2851 -12.8848 -61.5276 -26.8393 169.6004 61.0622 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. 0.00017 0.00111 0.00146 0.00179 0.00235 0.00418 0.00479 0.00582 0.00727 0.00775 0.00965 0.01063 0.01344 0.01444 0.01674 0.02101 0.02220 0.02620 0.02750 0.02812 0.03065 0.03572 0.03821 0.04079 0.04519 0.04901 0.05378 0.05532 0.05995 0.06589 0.06832 0.07221 0.07323 0.07555 0.08267 0.09055 0.09282 0.09533 0.09772 0.10120 0.10771 0.11396 0.12128 0.12489 0.12892 0.13434 0.13829 0.13887 0.14473 0.14724 0.14773 0.15652 0.16054 0.16186 0.16438 0.16570 0.16781 0.17390 0.18112 0.18439 0.19367 0.21034 0.22549 0.22852 0.25905 0.26873 0.27731 0.29519 0.36023 0.40145 0.42357 0.43860 0.44553 0.45128 0.45924 0.47091 0.48906 0.50345 0.51230 0.51879 0.52394 0.52495 0.52902 0.54110 0.56732 1.09779 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 67.45 degrees. 1 2 3 1 0.00217413 0.00000412 0.00000000 0.00000013 0.00000339 0.00000043 0.00000043 0.00000003 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 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 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 5.09530 4.08547 4.30339 3.02037 3.23781 3.52096 3.23637 3.69053 3.22348 3.55064 3.51423 3.22680 11.48693 3.76842 3.52119 3.20942 3.20286 3.67720 3.20510 3.54639 3.21948 3.60669 3.22920 3.24631 1.82443 1.82880 3.73874 1.81918 4.42235 4.53333 3.74950 3.20609 3.21127 2.27623 1.83056 1.01216 1.33949 1.76696 1.96421 1.95484 1.91889 1.94018 1.73327 1.94130 1.92772 1.91667 1.88375 1.97073 1.88090 1.88115 2.22656 1.87553 1.73297 1.92903 1.79964 1.85647 1.90208 2.23799 1.73000 1.92302 1.85633 1.76130 1.50348 2.03250 2.12660 1.81947 1.80938 2.02446 1.96078 2.40698 2.86451 1.88902 2.13615 1.96647 1.80928 1.36430 1.98147 1.60867 2.62112 1.43116 2.56293 1.78484 1.70102 1.22486 2.80310 1.60152 1.72290 1.76228 1.85426 2.14045 2.51619 1.76588 3.28840 3.12802 -1.63038 0.18482 2.84278 -3.11583 -1.30063 1.35733 1.52478 -2.94320 -0.28524 0.71210 2.42945 -1.92860 2.20524 -0.40339 2.10657 -0.04278 -2.65141 -0.88873 -3.03808 0.63648 -1.36395 2.71031 0.66499 -2.87304 1.34696 -0.69752 0.23739 2.39109 -1.81651 -0.24188 -2.40169 1.80606 -1.45911 0.89514 2.82436 1.36279 -0.97261 -2.95074 0.61851 -1.77847 2.55426 1.41816 -0.97190 -2.92872 -0.66256 -2.69289 1.46430 0.59334 -1.79162 -1.22040 1.01440 2.90790 1.29045 -1.53142 -0.52964 2.98846 -0.84900 2.61232 -2.66909 0.84902 2.86107 0.03920 1.04098 -1.72410 1.46608 -2.84986 -0.22488 -1.07386 -0.46843 2.96009 1.06574 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00151 0.00001 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00018 -0.00000 -0.00002 -0.00005 -0.00013 0.00000 -0.00000 -0.00001 -0.00009 0.00000 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00010 0.00002 0.00002 0.00002 -0.00000 -0.00005 0.00001 0.00001 0.00012 -0.00003 -0.00005 -0.00002 -0.00005 -0.00000 -0.00004 0.00015 -0.00006 -0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00009 -0.00001 0.00000 -0.00022 0.00003 0.00005 -0.00007 -0.00004 0.00001 0.00004 -0.00013 -0.00012 0.00011 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00001 -0.00010 -0.00004 -0.00006 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00007 0.00000 -0.00003 0.00006 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00007 0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00008 0.00005 0.00005 0.00005 0.00006 0.00003 0.00009 0.00004 0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00006 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00157 -0.00121 -0.00044 0.00024 0.00029 0.00031 0.00013 0.00007 0.00010 -0.00008 0.00004 0.00007 -0.00011 -0.00101 -0.00059 -0.00085 -0.00029 0.00009 -0.00009 0.00047 0.00084 -0.00052 0.00004 0.00042 -0.00192 -0.00189 -0.00181 -0.00242 -0.00243 -0.00257 -0.00024 -0.00038 -0.00029 0.00041 0.00059 0.00048 -0.00190 -0.00203 -0.00189 0.00055 0.00071 0.00060 0.00470 0.00418 0.00434 -0.00185 -0.00233 -0.00209 0.00271 0.00245 0.00243 0.00123 0.00030 0.00103 0.00031 0.00036 -0.00083 -0.00039 -0.00136 -0.00052 -0.00075 -0.00031 -0.00128 -0.00044 -0.00027 0.00017 -0.00080 0.00004 -0.00039 -0.00042 -0.00100 -0.00106 -0.00025 -0.00041 -0.00034 0.00001 0.00045 -0.00062 -0.00011 0.00001 -0.00019 -0.00000 0.00011 0.00013 -0.00048 0.00003 -0.00003 -0.00000 -0.00018 -0.00015 0.00001 0.00001 0.00047 -0.00006 0.00039 -0.00001 0.00011 0.00002 0.00004 0.00007 -0.00003 -0.00036 0.00000 -0.00015 0.00283 0.00033 0.00001 -0.00001 -0.00074 0.00014 0.00030 0.00018 0.00004 -0.00011 -0.00000 0.00001 0.00008 0.00026 -0.00022 0.00000 0.00008 -0.00005 -0.00033 0.00018 0.00014 -0.00056 0.00013 0.00024 0.00021 0.00005 -0.00000 -0.00076 0.00203 -0.00065 -0.00058 0.00014 -0.00041 0.00030 0.00018 -0.00035 -0.00012 -0.00001 0.00008 -0.00107 0.00118 0.00133 0.00050 -0.00013 0.00014 0.00010 0.00024 -0.00058 0.00079 -0.00040 0.00016 -0.00012 0.00003 0.00030 -0.00002 -0.00004 -0.00005 -0.00026 0.00011 -0.00003 0.00019 -0.00157 -0.00121 -0.00044 0.00024 0.00029 0.00031 0.00013 0.00007 0.00009 -0.00008 0.00004 0.00007 -0.00011 -0.00101 -0.00059 -0.00085 -0.00029 0.00009 -0.00009 0.00047 0.00084 -0.00052 0.00004 0.00042 -0.00192 -0.00189 -0.00180 -0.00242 -0.00243 -0.00257 -0.00024 -0.00039 -0.00029 0.00041 0.00060 0.00048 -0.00190 -0.00203 -0.00190 0.00055 0.00071 0.00060 0.00469 0.00418 0.00434 -0.00185 -0.00233 -0.00209 0.00271 0.00245 0.00243 0.00123 0.00030 0.00103 0.00031 0.00036 -0.00083 -0.00039 -0.00136 -0.00052 -0.00075 -0.00031 -0.00128 -0.00044 -0.00027 0.00017 -0.00080 0.00004 -0.00039 -0.00042 -0.00100 -0.00106 -0.00025 -0.00041 -0.00034 5.09531 4.08592 4.30277 3.02027 3.23781 3.52077 3.23636 3.69064 3.22361 3.55016 3.51426 3.22677 11.48693 3.76825 3.52104 3.20943 3.20288 3.67767 3.20505 3.54678 3.21946 3.60680 3.22921 3.24634 1.82450 1.82877 3.73838 1.81918 4.42220 4.53616 3.74983 3.20610 3.21126 2.27549 1.83071 1.01247 1.33967 1.76700 1.96410 1.95483 1.91891 1.94026 1.73353 1.94107 1.92772 1.91675 1.88370 1.97040 1.88108 1.88128 2.22600 1.87567 1.73321 1.92924 1.79969 1.85647 1.90132 2.24002 1.72935 1.92244 1.85647 1.76089 1.50378 2.03268 2.12625 1.81934 1.80937 2.02454 1.95970 2.40817 2.86584 1.88952 2.13603 1.96662 1.80939 1.36453 1.98089 1.60946 2.62072 1.43132 2.56281 1.78487 1.70132 1.22484 2.80307 1.60147 1.72265 1.76239 1.85423 2.14063 2.51462 1.76467 3.28796 3.12827 -1.63009 0.18513 2.84292 -3.11576 -1.30054 1.35724 1.52483 -2.94314 -0.28535 0.71109 2.42886 -1.92945 2.20495 -0.40330 2.10647 -0.04232 -2.65057 -0.88925 -3.03804 0.63690 -1.36587 2.70841 0.66318 -2.87546 1.34454 -0.70008 0.23714 2.39071 -1.81680 -0.24146 -2.40109 1.80654 -1.46101 0.89311 2.82246 1.36334 -0.97190 -2.95013 0.62320 -1.77429 2.55860 1.41631 -0.97424 -2.93081 -0.65985 -2.69044 1.46672 0.59458 -1.79132 -1.21937 1.01471 2.90826 1.28962 -1.53181 -0.53101 2.98794 -0.84974 2.61202 -2.67037 0.84858 2.86080 0.03938 1.04018 -1.72406 1.46569 -2.85028 -0.22589 -1.07492 -0.46868 2.95967 1.06540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.014930 0.002176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563646e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1066 A 924 A 924 1535 1066 135 133 4323.4406826280 31 31 31 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 0.000000 4.209589 0.000000 3.547866 3.627820 0.000000 3.726485 7.177766 6.955388 0.000000 3.732249 6.635801 3.569772 6.078624 0.000000 2.696316 3.735656 5.228665 3.847339 6.387198 0.000000 5.293082 1.713374 4.850055 8.279021 7.744265 4.627149 0.000000 3.727995 4.060817 1.705791 6.442167 3.944807 5.100936 5.624687 0.000000 2.161937 5.466299 3.395276 4.087307 2.456321 4.416232 6.839184 2.987859 0.000000 3.192964 4.965036 1.878919 6.499863 1.945891 5.598568 5.974164 2.946138 2.790374 0.000000 3.196942 1.863213 4.222557 5.518885 6.424639 1.908578 2.975699 4.266882 4.739911 5.142125 0.000000 3.149545 5.957146 6.567385 1.994163 6.444280 2.346482 6.780245 6.374030 4.517955 6.317119 4.209002 0.000000 4.857373 7.358183 4.001725 6.800464 1.696068 7.317214 8.657408 3.848809 3.014087 2.968179 7.237839 7.458951 0.000000 3.620840 7.422319 4.978805 4.857412 1.876668 6.162572 8.510990 5.106354 2.500337 3.439147 6.748800 5.540464 2.931666 0.000000 2.277256 6.439282 5.481664 2.442327 4.068891 3.950990 7.422926 5.471379 2.757265 4.546569 5.175870 2.755269 5.205369 2.846411 0.000000 5.419955 1.712611 4.209736 8.074004 7.515954 4.793488 2.840334 4.167736 6.236751 5.895470 2.951061 7.061861 7.898588 8.440058 7.619958 0.000000 3.780907 4.637804 6.049820 3.679429 7.171391 1.708818 5.754646 5.434815 4.869483 6.593235 2.857989 2.777450 7.793353 6.856291 4.661410 5.171668 0.000000 3.887035 4.441860 6.482227 4.706655 7.591186 1.717871 4.723399 6.634419 5.871457 6.734949 2.853667 2.769670 8.721685 7.249562 4.811318 5.675308 2.905893 0.000000 2.681993 5.270849 3.202571 4.474603 3.000346 4.531040 6.785880 2.335558 0.965449 3.095516 4.637835 4.928161 3.101829 3.340793 3.568609 5.787559 4.742083 6.123961 0.000000 2.793302 6.883597 5.891656 3.135124 4.215735 4.512452 7.698781 6.111157 3.429270 4.743658 5.708109 3.233612 5.536065 2.886312 0.962666 8.191353 5.413815 5.106165 4.321354 0.000000 3.630475 7.586505 5.672178 3.375927 3.378505 5.603136 8.858362 5.248502 2.342483 4.636380 6.537577 4.627844 3.837827 1.978454 2.340207 8.435175 5.844550 6.830816 2.968700 2.863931 0.000000 3.594333 7.196385 6.145895 1.863333 4.907503 4.584764 8.534542 5.405320 2.909651 5.632623 5.811939 3.461248 5.279776 3.797901 2.502903 7.907005 4.355138 5.866486 3.180856 3.364088 1.984151 0.000000 4.879846 8.601701 8.221262 1.698351 6.762662 5.213391 9.556497 7.867533 5.208302 7.458703 6.962279 2.982187 7.591934 5.198954 2.963446 9.634037 5.230131 5.703295 5.767912 3.216095 3.844700 2.928400 0.000000 4.808232 8.304301 5.984211 4.581309 3.697070 6.720633 9.738463 5.232812 2.923892 5.131180 7.422243 6.008266 3.354612 2.866818 3.980595 8.872837 6.692033 8.137253 3.107238 4.548217 1.696587 2.799177 5.157775 0.000000 4.878276 9.021286 7.235561 3.699307 4.562217 6.656422 10.168976 6.932604 3.985335 6.001163 7.850439 5.150697 5.109015 2.770409 2.934039 9.983975 6.906344 7.624339 4.664422 3.064830 1.699331 2.847451 3.370797 2.716400 0.000000 4.962755 7.734633 7.933653 1.694883 7.460682 4.315124 8.892971 7.155275 5.242583 7.781501 5.976795 2.817936 7.959317 6.364768 4.098646 8.373113 3.466606 5.144484 5.366912 4.823206 4.684136 2.788810 2.716499 5.507794 5.021971 0.000000 3.440626 1.952942 1.859653 6.975996 4.927640 4.303782 3.005399 2.918714 4.308120 3.116024 2.909079 6.074116 5.692568 5.990370 5.679045 3.028048 5.374580 5.254201 4.220668 6.039047 6.536240 6.642387 8.283991 7.181242 8.007364 7.863253 0.000000 5.007119 7.687180 4.580072 7.411000 1.703673 7.690563 8.549872 5.340380 4.111108 2.782102 7.669200 7.674387 2.721573 2.763187 5.175889 8.677058 8.661310 8.689398 4.696204 5.028954 4.655601 6.377699 7.844854 5.010998 5.431883 8.909425 5.847467 0.000000 5.233606 4.531477 1.707550 8.638279 4.489300 6.830044 5.503830 2.760241 4.901199 2.898993 5.591325 8.268046 4.589589 6.188487 7.099867 4.759915 7.619154 8.005977 4.635724 7.445182 7.088662 7.721180 9.882495 7.175939 8.633123 9.593527 2.883324 5.094639 0.000000 2.949671 6.008222 6.460650 2.474046 6.133334 2.681223 6.687293 6.503202 4.508110 6.008429 4.396478 0.967762 7.322184 5.190738 2.398932 7.287199 3.548320 2.834972 5.071803 2.618493 4.579592 3.809191 3.079543 6.109282 4.994075 3.629348 5.949024 7.201616 8.139415 0.000000 1.598313 3.937259 4.373694 4.309903 4.961799 2.292674 4.550486 4.893657 3.750298 4.131670 2.861255 2.988285 6.276613 4.806884 3.026442 5.447026 3.880390 2.786348 4.252278 3.201793 4.958802 4.775432 5.268651 6.306302 5.921863 5.483381 3.591361 5.930274 5.947735 2.539167 0.000000 H4Mo6O20Pt(2-,3) 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 1090.7060000000004 AuxInfo=1/1/N:2;3;5;6;21;4;9;12;15;7;8;10;11;13;14;16;17;18;22;23;24;25;26;27;28;29;1;31/rA:31nPtMoMoMoMoMoO1O1OOOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HH/rB:;;;;s1;s2;s3;s1;s3s5;s2s6;s4;s5;s5;s1;s2;s6;s6;s9;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s12;s1;/rC:.0797,-.2885,-.626;4.1855,-.8343,.1256;2.3099,2.2547,.4446;-2.8039,-2.4577,.3045;-.9796,3.2873,-.4805;1.0044,-2.7744,-.141;5.2582,-1.254,-1.1428;1.7232,1.8074,1.9825;-.8843,1.1301,.6903;.8948,2.7985,-.6654;2.6898,-1.9432,.1924;-1.2386,-3.1472,-.7207;-1.1922,4.1139,.9852;-2.4942,2.2472,-.8628;-2.1326,-.5671,-1.0884;4.9782,-.7731,1.6425;.573,-3.4677,1.3601;1.3413,-3.8801,-1.4119;-.4795,1.1515,1.5665;-2.343,-.3961,-2.0121;-3.1964,.8941,.3982;-2.9194,-.8673,1.2686;-4.1813,-2.6665,-.6669;-3.5059,1.8205,1.7854;-4.6999,.6496,-.3552;-2.8858,-3.6454,1.5108;3.3044,.8606,-.2807;-1.0753,4.4612,-1.7115;3.3549,3.5896,.6484;-1.2466,-2.7375,-1.5974;.7517,-1.1804,-1.7694;/R:/0/N:4,21,5,3,2,6,12,23,26,24,25,13,28,8,29,7,16,17,18,9,15,22,14,10,27,11,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 0.0864859 0.0668803 0.0413848 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= 1047 1047 1047 1047 1047 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -2037.55647279210 -2037.55647279 1 2.0090 1.683173963405e+03 -1.335410962093e+04 5.309938502101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761638671 LenY= 14760501249 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. 2.0090 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9428 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= 660000000 NMat= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.21D-13 1.04D-09 XBig12= 7.10D+03 5.74D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.21D-13 1.04D-09 XBig12= 4.78D+03 8.41D+00. 93 vectors produced by pass 2 Test12= 2.21D-13 1.04D-09 XBig12= 2.91D+02 1.05D+00. 93 vectors produced by pass 3 Test12= 2.21D-13 1.04D-09 XBig12= 1.20D+01 2.02D-01. 93 vectors produced by pass 4 Test12= 2.21D-13 1.04D-09 XBig12= 3.44D-01 4.10D-02. 93 vectors produced by pass 5 Test12= 2.21D-13 1.04D-09 XBig12= 5.74D-03 4.79D-03. 93 vectors produced by pass 6 Test12= 2.21D-13 1.04D-09 XBig12= 7.01D-05 3.96D-04. 91 vectors produced by pass 7 Test12= 2.21D-13 1.04D-09 XBig12= 7.27D-07 4.10D-05. 47 vectors produced by pass 8 Test12= 2.21D-13 1.04D-09 XBig12= 6.46D-09 4.31D-06. 15 vectors produced by pass 9 Test12= 2.21D-13 1.04D-09 XBig12= 6.99D-11 3.81D-07. 3 vectors produced by pass 10 Test12= 2.21D-13 1.04D-09 XBig12= 6.40D-13 2.95D-08. 3 vectors produced by pass 11 Test12= 2.21D-13 1.04D-09 XBig12= 5.44D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 810 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.819 24.481 457.170 7.314 9.227 262.745 1121.499 219.6541243 .754 34.928 54.191 849.392 -0.1361 -15.847 -5.655 -5.286 -0.1101 -0.5623 0.8196 0.1325 15.429 5.505 5.147 0.9472 0.1904 0.2580 -0.1133 0.1541 0.9815 0.1848 0.9739 -0.1315 0.9762 -0.1665 0.1388 -0.1104 0.0245 0.0859 3.855 -0.855 -3.0 1.375 -0.305 -1.07 1.286 -0.285 -1.001 2 Mo 95 0.0477 -0.5874 0.8079 0.8934 -0.3367 -0.2975 0.4468 0.736 0.5087 -0.0214 0.0037 0.0177 0.747 -0.129 -0.618 0.266 -0.046 -0.22 0.249 -0.043 -0.206 3 Mo 95 0.146 0.3337 0.9313 -0.5935 0.7827 -0.1874 0.7915 0.5254 -0.3123 -0.0044 -0.0024 0.0068 0.154 0.083 -0.237 0.055 0.03 -0.085 0.051 0.028 -0.079 4 Mo 95 -0.441 -0.1817 0.8789 0.7763 0.4142 0.4751 -0.4504 0.8919 -0.0416 -0.0039 -0.0013 0.0052 0.138 0.044 -0.182 0.049 0.016 -0.065 0.046 0.015 -0.061 5 Mo 95 -0.2498 0.0981 0.9633 0.9451 -0.1915 0.2646 0.2105 0.9766 -0.0449 -0.1309 0.0475 0.0834 4.572 -1.658 -2.914 1.631 -0.591 -1.04 1.525 -0.553 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17.842562 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2844 0.5723 -4.0396 4.2774 -403.2606 -380.6373 -297.2563 5.7338 3.1613 2.2586 -42.8758 -20.2526 63.1284 5.7338 3.1613 2.2586 -84.5965 -47.3837 -76.8588 30.4250 41.0139 -37.9507 -22.2941 -10.5416 -14.7159 -36.5039 -14839.6641 -10887.4648 -1501.7913 60.4704 -85.6763 -103.6356 106.0343 22.0433 34.5933 -4113.3366 -2520.3028 -2062.6469 -107.3557 51.8631 81.2872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 3-A -2037.5564728 2.009043 0. 2.00005 5.188E-9 2.575E-4 0.1080751 0.1447359 -31.9931805,-14.9532341,46.9464146,4.0262213,2.2761446,1.5550922 C01[X(H4Mo6O20Pt1)] -0.5070974 0.2223823 -1.5891494 0.6227119 -0.1317957 -0.1176488 0.2395905 0.126409 0.4002562 -0.3318627 0.3245267 0.0522973 1.2277606 -1.0090161 -0.2218355 -0.4437844 0.992632 0.1108504 -0.0514479 0.1385497 2.0211091 2.5130748 -0.1552605 0.0493189 0.4120454 2.802335 0.0905954 0.5792198 -0.0933909 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