Gaussian 16 GINC-O0006 RABBANI15 Checking optimization ES64L-G16RevA.03 21-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 137 137 955 (5D, 7F) def2TZVP 90 90 C1[X(CH4Mo6O20Pt)] C1[X(CH4Mo6O20Pt)] RM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1102.7167000000004 -2 1 AuxInfo=1/1/N:31;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:1.1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC2H/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;/rC:.36,-.901,.173;-4.438,-.342,-.04;-2.054,1.702,1.298;2.884,-2.046,.429;.737,2.698,-.924;-1.546,-1.65,-1.393;-2.195,.71,-.57;-5.777,-1.17,.616;-2.896,3.125,1.684;2.154,-.539,-1.065;-.513,2.524,.443;-3.349,-1.728,-.748;.184,1.726,-2.223;2.427,2.253,-.396;2.137,.101,1.24;-5.065,.734,-1.205;-1.325,-.878,-2.885;-1.17,-3.292,-1.633;2.144,-.806,-1.989;2.153,.114,2.201;3.881,.948,-.003;4.403,-.865,.391;2.36,-2.607,2.021;4.734,1.177,-1.459;4.72,1.812,1.198;3.129,-3.334,-.662;-3.633,.481,1.418;.752,4.326,-1.445;-1.298,1.105,2.705;-1.741,1.146,-1.31;-.694,-1.548,1.615;-1.777,-1.443,1.783;/R:/0/N:31,2,5,6,3,21,4,8,16,13,28,17,18,7,9,29,24,25,23,26,12,27,11,14,22,15,10,1/E:(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,19.1,20.1,26.3,27.3,28.5 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33532591/Gau-28359.inp" -scrdir="/tmp/slurmtmp.33532591/" 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 32 195 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 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 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 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 (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 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 4 6 10 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 2.7834 2.578 2.2096 2.3022 1.8997 1.7055 1.8995 1.7053 1.8577 2.1198 1.6979 1.9446 1.9996 1.7052 2.2441 2.4136 1.9245 1.7674 1.7057 1.8605 1.7141 1.8256 1.7094 1.9165 1.6944 1.7015 0.9715 2.3923 0.9619 1.9929 0.9612 2.303 1.9274 1.7029 1.7008 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 4 3 2 5 1 1 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 10 11 12 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 6 31 10 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 19 5 6 21 20 21 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 127.3574 107.0497 107.9106 87.2455 158.6815 102.9839 103.8407 106.2856 104.6791 114.6167 111.5523 114.5796 124.0254 82.1297 73.4175 126.355 97.9708 96.1146 109.0082 155.5423 99.1752 94.9793 117.4835 86.8225 112.4617 80.2998 135.7565 97.3536 72.8442 83.5653 158.6098 116.525 109.7187 112.2749 106.6805 112.7463 108.5968 112.3098 108.175 108.1901 120.1943 107.8235 101.6935 115.9514 102.4795 106.6583 115.4761 118.9682 117.1625 153.5102 129.4273 153.1312 118.8222 119.6319 110.0486 84.9185 64.7211 121.4677 78.157 148.6376 96.2456 99.5847 75.4519 152.9017 100.3267 99.533 101.5309 106.7583 111.5632 124.4433 128.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 10 6 15 10 1 10 15 1 10 15 15 19 20 15 19 20 31 2 21 31 2 21 -1 -1 -1 -2 -2 -2 190.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9891 186.1888 186.0759 180.5929 195.3098 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 6 6 6 31 31 31 4 4 4 10 10 10 31 31 31 12 12 17 17 18 18 6 31 31 31 4 6 10 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 22 23 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 10 10 15 15 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 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 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 20 21 20 21 20 21 19 19 20 21 32 32 32 32 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 19 19 20 21 20 21 20 21 21 21 21 21 21 3 3 3 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 4 131.7801 -109.8413 2.9794 -128.3811 -10.0025 102.8181 136.7306 -87.3047 24.6604 -167.9843 -32.0196 79.9455 27.3058 163.2705 -84.7643 25.6426 -153.5662 158.3071 -20.9017 -90.4688 90.3224 -9.606 123.9646 -1.6562 175.1772 -170.4043 -42.0401 -178.3933 131.8841 -168.8632 75.6329 -56.6588 -176.3466 71.9779 -60.3324 73.5478 -20.7866 159.7091 -116.4179 -8.9382 -132.3763 -7.7907 116.7837 -14.1667 109.5635 -15.3526 -140.6728 105.6451 -136.0704 -3.2039 -96.3595 25.338 23.9827 145.6802 163.2671 -75.0354 -5.6982 29.9915 -33.2093 -106.6401 124.3887 11.2475 -112.4867 127.6314 81.604 -38.9572 -158.2798 59.9862 -72.6264 171.6368 -52.0226 -18.8664 101.112 -150.6694 71.6325 -91.2655 -8.8247 169.3748 137.9479 -24.95 57.4907 -124.3097 83.6895 -79.2085 3.2323 -178.5682 -111.6204 85.4817 167.9224 -13.878 0.9405 34.5144 -118.235 132.3349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1102 A 955 A 1586 1102 4585.9143463268 32 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 79 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00205 0.00258 0.00281 0.00448 0.00494 0.00647 0.00764 0.00864 0.00953 0.01152 0.01352 0.01421 0.01583 0.01988 0.02354 0.02568 0.02770 0.03503 0.03714 0.04497 0.04642 0.04810 0.05393 0.06043 0.06276 0.06659 0.07352 0.07433 0.08163 0.08661 0.08701 0.09620 0.09731 0.10150 0.10910 0.11365 0.11802 0.12325 0.12996 0.13217 0.13492 0.14746 0.14906 0.15160 0.15782 0.15901 0.16731 0.16799 0.17606 0.18304 0.18565 0.19454 0.19709 0.19874 0.20092 0.20842 0.20910 0.21671 0.21971 0.22546 0.22696 0.23198 0.24430 0.24860 0.25064 0.27254 0.27861 0.30697 0.31602 0.32856 0.35076 0.42442 0.43249 0.44076 0.44882 0.45181 0.45449 0.45510 0.46182 0.46239 0.46902 0.48599 0.49844 0.52382 0.53774 0.54913 0.55228 0.66555 0.94184 -8.36259420e-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 R34 R35 R36 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 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 5.23018 5.28116 4.46733 4.14940 3.49633 3.22160 3.62205 3.21535 3.58220 3.96998 3.20609 3.74112 3.71476 3.22564 4.33585 4.28158 3.52896 3.22598 3.20439 3.49937 3.22348 3.54653 3.21837 3.61580 3.28525 3.20641 1.82820 4.48911 1.83540 3.68252 1.81633 4.66705 3.75319 3.20206 3.21217 2.07569 1.63054 2.31389 1.65955 0.84109 2.41949 2.76807 1.76392 1.84060 1.76045 1.92898 2.16973 1.95001 2.06427 1.39004 1.25193 2.31856 1.75406 1.76915 1.89761 2.61443 1.67685 1.68175 2.12843 1.79585 1.87763 1.35517 2.66469 1.67430 1.40750 1.59332 2.70849 1.88714 1.89366 1.86463 1.91701 1.99505 1.87557 1.95881 1.86545 1.84401 2.37498 1.48276 1.84773 1.90310 1.87668 1.91947 2.10758 1.90893 1.85598 2.80838 2.16468 2.28630 2.04180 2.07343 1.90903 1.45022 1.01008 2.16791 1.42964 2.58083 1.74537 1.74822 1.28148 2.85623 1.55944 1.71512 1.74219 1.85259 1.90808 2.14124 2.07540 3.60916 2.95119 3.17799 2.44238 3.47330 3.37609 2.35928 -1.80755 0.15760 2.91032 -1.25650 0.70865 -3.01305 -1.05199 0.85668 -2.09622 -0.13515 1.77351 0.67219 2.63325 -1.74127 1.69088 -1.78049 -2.76628 0.04554 -0.86550 1.94632 0.19805 -0.22566 0.13682 -3.01450 2.84703 -2.65910 -2.07741 1.18171 -2.40241 1.93828 -0.45685 3.02646 1.07919 -1.30836 1.35316 -0.32994 2.98205 -1.87801 1.63193 -0.41221 1.95774 -2.33852 -0.14028 1.88885 -0.47825 -2.46397 1.90771 -2.53143 0.02824 -1.73822 0.42427 0.14952 2.31201 2.55188 -1.56882 -0.03709 0.54832 -0.56868 -2.10955 2.15738 -1.17203 2.89149 0.85116 1.68215 -0.51583 -2.54261 0.32460 -1.47235 2.73025 -1.61764 -0.92275 1.23695 3.13189 1.13582 -1.64254 -0.57423 2.88749 2.36850 -0.40986 0.65845 -2.16301 1.35984 -1.41852 -0.35021 3.11151 -2.01625 1.48858 2.55688 -0.26457 -0.18915 0.53357 -2.35607 2.04077 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 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0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00005 0.00003 -0.00005 0.00003 -0.00012 -0.00012 -0.00015 -0.00006 0.00002 -0.00003 -0.00002 0.00007 -0.00009 -0.00010 -0.00005 0.00016 0.00014 0.00017 0.00001 0.00003 -0.00011 -0.00004 0.00011 -0.00002 -0.00014 -0.00002 -0.00017 -0.00002 0.00010 -0.00003 -0.00009 -0.00007 -0.00007 -0.00005 -0.00002 -0.00001 0.00002 -0.00012 -0.00009 0.00007 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00007 0.00007 0.00001 0.00003 0.00001 -0.00007 -0.00005 0.00006 0.00005 -0.00001 -0.00002 -0.00019 -0.00002 0.00003 0.00001 -0.00016 0.00001 0.00002 0.00000 -0.00017 -0.00000 0.00009 0.00007 -0.00010 0.00007 -0.00006 -0.00004 -0.00016 -0.00016 0.00022 0.00001 0.00036 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00007 -0.00010 0.00002 -0.00004 0.00007 -0.00000 -0.00042 -0.00002 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00009 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00008 0.00001 0.00007 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-0.00024 -0.00015 0.00049 0.00055 0.00028 0.00049 0.00074 0.00043 0.00023 0.00041 0.00008 0.00044 0.00061 0.00044 0.00008 0.00025 0.00003 0.00024 0.00011 0.00028 0.00015 0.00009 -0.00004 -0.00022 -0.00007 -0.00015 -0.00009 -0.00015 -0.00106 -0.00086 -0.00099 0.00002 0.00012 0.00010 0.00021 0.00001 -0.00005 -0.00011 0.00018 0.00011 0.00009 -0.00022 -0.00016 -0.00075 -0.00025 -0.00017 -0.00011 -0.00070 -0.00020 -0.00006 0.00000 -0.00059 -0.00009 0.00011 0.00017 -0.00042 0.00009 -0.00020 0.00012 -0.00014 -0.00012 5.23040 5.28117 4.46769 4.14939 3.49632 3.22160 3.62208 3.21536 3.58214 3.96987 3.20611 3.74108 3.71483 3.22564 4.33543 4.28156 3.52899 3.22598 3.20440 3.49937 3.22349 3.54644 3.21838 3.61579 3.28528 3.20640 1.82821 4.48919 1.83540 3.68259 1.81632 4.66718 3.75319 3.20205 3.21217 2.07568 1.63048 2.31382 1.65944 0.84107 2.41946 2.76811 1.76392 1.84061 1.76049 1.92893 2.16980 1.94996 2.06459 1.39000 1.25193 2.31823 1.75406 1.76905 1.89763 2.61447 1.67688 1.68179 2.12849 1.79571 1.87763 1.35521 2.66469 1.67422 1.40755 1.59325 2.70846 1.88717 1.89369 1.86466 1.91704 1.99505 1.87559 1.95864 1.86548 1.84411 2.37488 1.48283 1.84772 1.90323 1.87664 1.91948 2.10744 1.90893 1.85598 2.80899 2.16465 2.28634 2.04195 2.07340 1.90932 1.45014 1.00999 2.16779 1.42982 2.58094 1.74532 1.74817 1.28148 2.85643 1.55921 1.71508 1.74221 1.85259 1.90798 2.14128 2.07536 3.60919 2.95109 3.17778 2.44210 3.47326 3.37592 2.35935 -1.80752 0.15759 2.91036 -1.25651 0.70860 -3.01338 -1.05207 0.85662 -2.09670 -0.13540 1.77330 0.67187 2.63318 -1.74131 1.69018 -1.78099 -2.76660 0.04541 -0.86579 1.94622 0.19809 -0.22540 0.13619 -3.01481 2.84694 -2.65922 -2.07785 1.18187 -2.40224 1.93846 -0.45658 3.02628 1.07894 -1.30852 1.35364 -0.32938 2.98233 -1.87752 1.63268 -0.41178 1.95797 -2.33812 -0.14020 1.88929 -0.47764 -2.46352 1.90780 -2.53118 0.02828 -1.73798 0.42439 0.14980 2.31216 2.55196 -1.56886 -0.03731 0.54825 -0.56883 -2.10964 2.15723 -1.17309 2.89064 0.85017 1.68218 -0.51571 -2.54251 0.32481 -1.47234 2.73020 -1.61775 -0.92257 1.23706 3.13198 1.13560 -1.64270 -0.57498 2.88725 2.36832 -0.40997 0.65774 -2.16321 1.35978 -1.41852 -0.35080 3.11143 -2.01614 1.48875 2.55647 -0.26449 -0.18935 0.53369 -2.35621 2.04065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001650 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.132164e-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 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 4 6 10 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 2.7677 2.7947 2.364 2.1958 1.8502 1.7048 1.9167 1.7015 1.8956 2.1008 1.6966 1.9797 1.9658 1.7069 2.2944 2.2657 1.8674 1.7071 1.6957 1.8518 1.7058 1.8767 1.7031 1.9134 1.7385 1.6968 0.9674 2.3755 0.9712 1.9487 0.9612 2.4697 1.9861 1.6945 1.6998 1.0984 -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 6 6 10 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 4 3 2 5 1 1 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 10 11 12 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 6 31 10 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 19 5 6 21 20 21 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 93.4228 132.5763 95.0849 48.1908 138.6268 158.5986 101.0653 105.4586 100.8662 110.5226 124.3166 111.7272 118.2742 79.6437 71.7305 132.8438 100.5001 101.3648 108.7253 149.796 96.0764 96.3574 121.9503 102.8947 107.5805 77.6452 152.6757 95.9306 80.6441 91.2902 155.185 108.1253 108.4986 106.8356 109.8365 114.3082 107.4624 112.2314 106.8822 105.6541 136.0762 84.9557 105.867 109.0394 107.5259 109.9775 120.7556 109.3739 106.3395 160.9085 124.0272 130.9955 116.9865 118.7988 109.3795 83.0915 57.8731 124.2121 81.9121 147.8708 100.0023 100.1657 73.4231 163.6502 89.3493 98.2693 99.8204 106.1455 109.325 122.6841 118.9115 -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 6 15 10 6 15 1 10 15 1 10 15 19 20 15 19 31 2 21 31 2 -1 -1 -1 -2 -2 206.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.0905 182.0852 139.9379 199.0055 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 6 6 6 31 31 31 4 4 4 10 10 10 31 31 31 12 12 17 17 18 18 6 31 31 31 4 6 10 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 22 23 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 10 10 15 15 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 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 23 26 22 23 26 12 17 18 12 17 18 12 17 18 20 21 20 21 20 21 19 19 20 21 32 32 32 32 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 19 19 20 21 20 21 20 21 21 21 21 21 21 3 3 3 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 4 135.1766 -103.5648 9.03 166.7491 -71.9923 40.6025 -172.6353 -60.2744 49.084 -120.1043 -7.7435 101.6149 38.5134 150.8743 -99.7673 96.8803 -102.0144 -158.4962 2.6091 -49.5892 111.5161 11.3476 -12.9293 7.8389 -172.718 163.1226 -152.355 -119.027 67.707 -137.648 111.0551 -26.1753 173.4033 61.8328 -74.9637 77.5301 -18.9039 170.8588 -107.6019 93.503 -23.6178 112.1701 -133.9873 -8.0376 108.2233 -27.4016 -141.1748 109.304 -145.04 1.6182 -99.5924 24.3091 8.5668 132.4684 146.2117 -89.8868 -2.1252 31.4166 -32.5829 -120.8684 123.6089 -67.1523 165.6704 48.768 96.3803 -29.5548 -145.6809 18.5981 -84.3592 156.4317 -92.684 -52.8695 70.8719 179.4441 65.0776 -94.1106 -32.9012 165.4411 135.705 -23.4831 37.7263 -123.9314 77.9131 -81.2751 -20.0657 178.2766 -115.5226 85.2893 146.4987 -15.159 -10.8375 30.5712 -134.993 -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|-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 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3.880681 1.948705 2.469694 8.974375 5.244095 6.710171 3.094883 3.113289 0.000000 4.076479 8.549649 7.288043 1.867446 4.995272 5.652594 6.546641 9.939304 8.505845 2.630253 5.700909 7.506011 5.037164 3.781166 2.691680 9.258080 4.901543 5.792743 3.165623 3.158696 1.986101 0.000000 3.561339 8.042337 7.380313 1.707115 6.515130 4.870489 6.627231 9.053297 8.935018 3.890802 6.400893 6.741044 6.843691 5.537456 2.867383 9.169916 5.022026 4.366868 4.400165 2.748652 4.313090 2.895705 0.000000 5.380189 9.178154 7.334198 4.266806 3.913016 6.996483 6.865636 10.779987 8.058537 3.239465 5.410541 8.572121 3.730763 2.795653 4.123313 9.497895 5.807190 7.669337 3.592084 4.794222 1.694458 2.789953 5.588213 0.000000 5.022927 9.709739 7.487403 4.118170 4.653482 7.408200 7.510898 11.130760 8.420852 3.896296 5.691985 9.132792 5.371061 2.802865 2.982180 10.434723 6.793170 7.908515 4.734818 3.139704 1.699809 2.825874 4.734550 2.713376 0.000000 3.656582 6.934725 6.885431 1.695692 5.867382 3.656235 5.479268 8.147481 8.299218 2.990619 5.891224 5.446435 5.515147 5.479417 3.870822 7.669714 3.068201 3.311431 2.845007 4.405298 4.337647 2.893466 2.732472 4.995931 5.549889 0.000000 4.655774 1.895621 1.965764 7.215813 5.591598 4.118446 2.385047 2.778157 2.838492 6.019218 3.809219 3.371032 6.059450 6.841299 6.642925 2.979337 4.892223 5.575866 5.902870 7.160139 7.942731 8.462784 8.043730 8.895217 9.078053 7.425866 0.000000 5.474067 7.323159 4.426726 6.736859 1.703086 7.034841 5.155880 8.874390 4.215903 4.587110 2.867469 7.807803 2.738165 2.854390 5.439568 7.404198 6.256647 8.489129 4.829566 6.153686 4.679995 6.437235 8.084963 4.853075 5.512819 7.553596 6.336683 0.000000 3.841588 4.443314 1.706935 6.559701 4.468393 5.024554 3.493422 5.346044 2.766122 5.343671 2.747422 5.274436 5.652351 5.264604 5.181065 5.498934 5.641296 6.384054 5.662851 5.526454 6.612422 7.507121 7.237660 7.807224 7.348155 7.380910 2.742436 5.012870 0.000000 3.317105 3.169560 2.725448 4.994343 3.508005 2.742568 0.967443 4.853780 3.733886 3.358101 2.536999 3.133262 3.241909 4.789753 5.000119 3.463150 2.179897 4.390596 2.893504 5.829771 5.513286 5.926060 6.341110 6.093948 7.005746 4.933491 3.340319 4.788724 4.122670 0.000000 1.850180 3.645888 3.354193 4.244099 5.081658 2.083100 2.821443 4.589595 5.044398 3.946665 3.668141 3.072312 5.630888 5.464382 3.976110 5.083504 3.325168 3.070914 4.093086 4.359545 5.842194 5.800578 4.752617 7.115662 6.855140 4.654122 3.386031 6.467166 3.375014 3.241547 0.000000 2.568012 3.520958 2.874408 5.188748 5.283639 3.013401 2.991903 4.289375 4.520103 4.699975 3.642331 3.495050 6.039832 5.785378 4.535166 5.043044 4.227954 4.049835 4.905669 4.835476 6.446023 6.640437 5.625183 7.759144 7.345898 5.726182 2.775729 6.458633 2.550578 3.638114 1.098408 0.000000 CH4Mo6O20Pt(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 1102.7167000000004 AuxInfo=1/1/N:31;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:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3H/rB:;;s1;;s1;s3;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;/rC:-.3865,-.7524,-1.0418;4.4004,-.3721,.499;2.2987,1.9526,-.7899;-2.5296,-2.1278,.0422;-1.1157,2.7418,.6229;1.4885,-2.0922,.5392;2.2,.5008,.7254;5.8082,-1.0627,-.1699;2.8868,3.4929,-.39;-1.7555,-.094,.7695;.4048,2.1365,-.2437;3.3656,-1.9403,.8779;-1.0355,2.3427,2.2794;-2.7263,2.1862,-.1642;-2.5183,-.4277,-1.4554;4.9034,.374,1.9431;.6137,-1.4151,1.8803;1.1288,-3.7433,.3866;-1.2883,-.262,1.6042;-2.852,-.744,-2.2995;-3.9049,.6918,.2544;-4.1027,-1.2615,.5545;-2.9176,-3.2538,-1.1808;-4.5532,1.231,1.7242;-5.1175,.93,-.9128;-1.9509,-3.0184,1.3641;3.9602,.9028,-.833;-1.1181,4.4419,.5233;1.9981,1.8998,-2.4693;1.4891,.5179,1.3814;1.376,-1.2231,-1.3506;1.9749,-.6146,-2.0417;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,10,23,26,14,12,11,27,22,15,1/E:(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,27.3 0.1094122 0.0559690 0.0427040 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= 1078 1078 1078 1078 1078 MxSgAt= 32 MxSgA2= 32. 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= 1079 1079 1079 1079 1079 MxSgAt= 32 MxSgA2= 32. 1 -9.92935292e-01 -4.68189849e-01 7.27304625e-03 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 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 1 -0.014560114 -0.018899680 0.025668116 0.002247266 -0.000242666 0.004297089 -0.003282262 -0.007203342 0.002929007 -0.037110646 0.024539597 0.030689358 -0.007848118 -0.000740118 -0.001502807 -0.005190853 -0.002924970 -0.000736098 0.002160023 0.000209120 -0.001669669 0.000026513 0.000363664 -0.000562763 -0.000024878 0.000758056 0.000131418 0.010697728 -0.003769785 -0.000606514 0.004119498 0.001094491 -0.003046569 0.001814422 0.000281856 -0.002562684 0.001508075 0.002589940 0.000676458 0.009104913 -0.004302705 0.002194090 0.010279860 0.002980771 -0.003486169 -0.000096513 0.000258917 -0.000597257 -0.000512536 -0.000533941 -0.000486328 0.000892804 0.002234053 -0.000789516 -0.000174329 0.000911064 -0.001055815 -0.001497911 -0.001597030 0.000920260 -0.011139621 0.012080806 0.001837625 -0.001994379 -0.023439035 0.005256853 0.033966205 0.005254060 -0.045118912 0.000052489 -0.001321204 0.001621203 -0.000955125 -0.002417939 -0.003583401 -0.000139464 0.001167000 0.009882059 -0.002201817 0.002194391 -0.001603422 0.000427475 -0.000590504 0.000306177 0.000619585 0.001106630 -0.001052058 -0.000649004 -0.000198135 0.000034463 0.017934217 0.004842507 -0.012378214 -0.008473505 0.005314131 -0.005605979 0.045118912 0.010009041 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -2075.64448008327 -2075.64448431813 -0.000004234858 -2075.64448362018 0.000000697952 -2075.64448433972 -0.000000719538 -2075.64448436374 -0.000000024022 -2075.64448437443 -0.000000010693 -2075.64448437680 -0.000000002373 -2075.64448437693 -0.000000000129 -2075.64448437703 -0.000000000093 -2075.64448438 9 1.720885151440e+03 -1.401968860120e+04 5.611669343348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761481212 LenY= 14760265706 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. (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT1098450.200S 2024-09-22T08:36:51.000 Mulliken charges: 1 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 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H C H 0.716214 1.844100 1.836528 1.359253 1.846645 1.329249 -0.800250 -0.656826 -0.627851 -0.764458 -0.811753 -0.812996 -0.611723 -0.804794 -0.744567 -0.628858 -0.564412 -0.604260 0.375394 0.362254 1.875991 -0.730672 -0.568263 -0.614344 -0.623047 -0.603857 -0.782063 -0.665893 -0.581701 0.386053 -0.449655 0.120562 -2.00000 -18.80275 -18.79775 -18.79610 -18.79443 -18.79430 -18.79350 -18.79299 -18.79276 -18.79173 -18.79096 -18.79009 -18.79005 -18.78896 -18.78653 -18.78610 -18.78572 -18.78540 -18.78387 -18.78253 -18.76748 -9.91418 -3.69501 -2.41796 -2.41496 -2.40828 -2.40682 -2.40668 -2.39213 -1.98524 -1.95371 -1.95021 -1.45000 -1.44852 -1.44455 -1.44022 -1.43938 -1.43870 -1.43839 -1.43833 -1.43531 -1.43448 -1.43384 -1.43296 -1.42865 -1.42839 -1.42802 -1.42692 -1.41512 -1.41082 -0.79683 -0.77814 -0.77562 -0.74325 -0.73860 -0.73610 -0.72835 -0.72359 -0.71188 -0.71047 -0.70621 -0.70550 -0.70357 -0.70272 -0.70161 -0.70121 -0.69982 -0.69740 -0.69698 -0.68497 -0.44993 -0.32753 -0.29377 -0.25612 -0.25460 -0.24609 -0.24165 -0.23132 -0.22114 -0.22026 -0.21857 -0.21570 -0.21045 -0.20696 -0.20501 -0.20002 -0.19879 -0.19671 -0.19523 -0.19326 -0.19227 -0.19023 -0.18754 -0.18447 -0.18091 -0.17804 -0.17730 -0.17464 -0.17242 -0.16545 -0.16466 -0.16020 -0.15705 -0.15323 -0.15094 -0.14873 -0.14380 -0.13942 -0.13371 -0.13186 -0.12929 -0.12640 -0.12206 -0.11994 -0.11776 -0.11518 -0.11194 -0.11070 -0.10976 -0.10540 -0.10238 -0.09969 -0.09469 -0.09401 -0.09284 -0.08940 -0.08733 -0.08650 -0.08596 -0.08515 -0.08251 -0.08216 -0.07835 -0.07712 -0.07160 -0.06359 -0.04026 -0.02313 0.03603 0.05203 0.06490 0.07008 0.07703 0.07907 0.08283 0.09141 0.09267 0.09647 0.10049 0.10710 0.10968 0.11310 0.11773 0.12853 0.13971 0.14169 0.14420 0.15599 0.16642 0.16786 0.17697 0.18061 0.18608 0.18762 0.19033 0.19495 0.19559 0.20109 0.20261 0.20372 0.20637 0.20710 0.21000 0.21155 0.21788 0.22296 0.22878 0.23170 0.23323 0.23659 0.23952 0.24327 0.24753 0.25682 0.25958 0.26097 0.26430 0.26679 0.27679 0.28217 0.28572 0.28866 0.29264 0.29691 0.30540 0.31810 0.32005 0.32735 0.33464 0.35091 0.35896 0.37149 0.37914 0.38713 0.40159 0.41314 0.41870 0.42014 0.42821 0.44042 0.44409 0.44801 0.44894 0.45645 0.45899 0.46750 0.47084 0.47590 0.47742 0.48270 0.48846 0.49116 0.49865 0.50504 0.50831 0.51278 0.51621 0.51978 0.53040 0.53354 0.53881 0.54201 0.54821 0.54986 0.55497 0.55902 0.56179 0.56582 0.56877 0.57158 0.57715 0.57956 0.58947 0.59188 0.59545 0.60436 0.60621 0.62007 0.62107 0.62488 0.63104 0.63548 0.64261 0.64484 0.65634 0.65729 0.66107 0.66565 0.67179 0.67294 0.67438 0.68412 0.68669 0.68960 0.69238 0.69954 0.70450 0.70519 0.71104 0.71638 0.72300 0.72724 0.73064 0.73662 0.73709 0.74283 0.74650 0.74845 0.75474 0.75799 0.76322 0.76817 0.77014 0.77371 0.77881 0.78302 0.78492 0.78840 0.79306 0.79858 0.80170 0.80352 0.80619 0.80822 0.81590 0.82390 0.82750 0.82765 0.83020 0.83757 0.84962 0.85267 0.85657 0.86309 0.86696 0.87209 0.87632 0.87783 0.88795 0.89781 0.90052 0.91132 0.91885 0.93294 0.93859 0.94532 0.95775 0.96558 0.97506 0.97696 0.98921 0.99444 1.00962 1.01326 1.02510 1.03333 1.04031 1.04392 1.04982 1.05736 1.06421 1.07421 1.07895 1.09010 1.09380 1.10551 1.11008 1.11669 1.12420 1.12839 1.13151 1.13907 1.15441 1.15812 1.17232 1.17883 1.18093 1.19164 1.19422 1.19765 1.20942 1.21414 1.22434 1.22725 1.23848 1.25219 1.25824 1.26973 1.27594 1.28366 1.29330 1.29429 1.30271 1.30997 1.31313 1.32028 1.33220 1.33783 1.34004 1.34394 1.34862 1.35526 1.36242 1.36525 1.36728 1.37588 1.38816 1.39076 1.39653 1.40483 1.42017 1.42062 1.42740 1.42940 1.43428 1.44490 1.45080 1.45671 1.45959 1.46825 1.47327 1.48085 1.48273 1.49233 1.49621 1.50384 1.50815 1.51065 1.51823 1.52863 1.53397 1.53705 1.54115 1.54815 1.55182 1.56098 1.56565 1.57278 1.57791 1.58105 1.58446 1.59014 1.59233 1.59841 1.60739 1.61386 1.61638 1.62350 1.62533 1.63016 1.63311 1.63616 1.64196 1.64933 1.65646 1.66520 1.66917 1.67467 1.67582 1.68032 1.68158 1.68778 1.69136 1.69707 1.70165 1.71053 1.71809 1.71953 1.73037 1.73863 1.74007 1.74761 1.75420 1.75812 1.75969 1.76192 1.77221 1.77621 1.78809 1.79090 1.79505 1.79722 1.80700 1.81431 1.81844 1.81980 1.82524 1.83277 1.83615 1.84309 1.84926 1.85899 1.86164 1.86790 1.87254 1.87732 1.88348 1.88651 1.89370 1.89501 1.89993 1.90350 1.91363 1.91370 1.92058 1.92527 1.93113 1.93974 1.94524 1.95119 1.95743 1.95994 1.96447 1.97677 1.98042 1.99041 1.99391 2.00573 2.00876 2.01366 2.02562 2.03499 2.04083 2.05288 2.05604 2.06288 2.07048 2.07348 2.08926 2.09967 2.10119 2.11970 2.13218 2.14829 2.15341 2.16270 2.16687 2.17758 2.18467 2.19242 2.19828 2.20711 2.20971 2.22013 2.22587 2.23173 2.24348 2.25690 2.26185 2.26469 2.26804 2.27351 2.27535 2.27960 2.28026 2.29178 2.29585 2.30841 2.31505 2.32053 2.32928 2.33157 2.33892 2.34064 2.34334 2.34957 2.35612 2.36869 2.37248 2.38801 2.39205 2.39677 2.39973 2.42082 2.43726 2.44702 2.45184 2.47143 2.48120 2.49448 2.49720 2.50699 2.51712 2.52599 2.54056 2.54552 2.54760 2.55497 2.56001 2.56925 2.57544 2.58175 2.58705 2.59165 2.61260 2.61720 2.61979 2.62522 2.62696 2.63788 2.64253 2.65955 2.67707 2.68661 2.69700 2.72307 2.73572 2.77295 2.77981 2.79126 2.90378 2.93475 2.95389 2.95624 2.96102 2.96508 2.97669 2.98216 2.99554 3.00066 3.00139 3.00519 3.00618 3.00953 3.01635 3.01941 3.02497 3.02783 3.04132 3.05363 3.05622 3.06556 3.06828 3.07719 3.08738 3.09115 3.09440 3.10263 3.10979 3.12923 3.13708 3.14183 3.14715 3.15509 3.17228 3.18869 3.19361 3.20258 3.23364 3.24458 3.25614 3.26735 3.29225 3.30917 3.31562 3.33997 3.35331 3.36758 3.39575 3.40812 3.42507 3.45724 3.46277 3.46754 3.47953 3.48236 3.50498 3.51893 3.52355 3.53619 3.54312 3.56000 3.58294 3.61471 3.62035 3.63469 3.64881 3.67976 3.69421 3.70934 3.72030 3.75305 3.76480 3.78303 3.79187 3.79614 3.81954 3.83524 3.88347 3.95177 4.03039 4.08933 4.11043 4.14501 4.19521 4.19587 4.21368 4.22684 4.23620 4.24176 4.28755 4.29832 4.30879 4.31109 4.31841 4.33533 4.35319 4.44762 5.39278 5.39781 5.40002 5.40151 5.40268 5.40485 5.40703 5.40786 5.41206 5.41532 5.41650 5.41860 5.42032 5.42256 5.42305 5.42478 5.42836 5.43063 5.43171 5.43465 5.43561 5.43705 5.43789 5.43921 5.43993 5.44042 5.44152 5.44312 5.44361 5.44396 5.44489 5.44530 5.44588 5.44621 5.44719 5.44832 5.44859 5.44935 5.44964 5.45025 5.45050 5.45137 5.45154 5.45199 5.45276 5.45298 5.45375 5.45446 5.45567 5.45595 5.45802 5.45836 5.45988 5.46150 5.46181 5.46290 5.46571 5.46656 5.46722 5.46779 5.47052 5.47249 5.47333 5.47802 5.47872 5.47959 5.48016 5.48480 5.48652 5.48869 5.48997 5.49154 5.49408 5.49622 5.49995 5.50212 5.50551 5.50759 5.50952 5.51537 5.52051 5.52410 5.52837 5.53263 5.53351 5.53673 5.54292 5.54713 5.54994 5.55600 5.55825 5.56320 5.56940 5.57246 5.57505 5.57865 5.58499 5.58688 5.59096 5.59594 5.59968 5.60072 5.60199 5.60607 5.60760 5.61103 5.61657 5.61880 5.62318 5.62695 5.63691 5.64741 5.65237 5.67208 5.68402 5.68809 5.68986 5.69755 5.70231 5.70851 5.71678 5.72713 5.72890 5.73335 5.73537 5.73653 5.74579 5.76669 5.77537 5.77890 5.80183 5.81577 5.82858 5.83899 5.84471 5.85538 5.95408 6.47228 6.48587 6.51111 6.51335 6.52309 6.52570 6.52872 6.53309 6.54341 6.54952 6.55151 6.56019 6.56761 6.57312 6.57607 6.57911 6.58682 6.59320 6.60696 6.61138 6.61286 6.62118 6.62510 6.62868 6.63263 6.63718 6.64072 6.64705 6.65666 6.66166 6.66572 6.67332 6.67789 6.68199 6.68433 6.69168 6.69599 6.70356 6.71034 6.72020 6.72072 6.72811 6.73642 6.74428 6.75483 6.76001 6.76511 6.77119 6.77466 6.78543 6.79630 6.80167 6.81641 6.82039 6.82949 6.83339 6.83605 6.85936 6.86548 6.87023 6.87343 6.87474 6.89098 6.89976 6.90313 6.91923 6.92573 6.94602 6.94773 6.95931 6.96337 6.97432 6.98101 6.98334 6.99404 7.02711 7.03419 7.04296 7.09298 7.11321 7.16803 7.17903 7.19037 7.21153 7.23637 7.24179 7.25434 7.28182 7.28469 7.29516 7.29725 7.30082 7.30554 7.30781 7.31296 7.31894 7.32721 7.33206 7.35393 7.42127 7.42610 7.46248 7.49493 22.46196 25.26628 25.29502 25.31288 25.42160 25.44731 25.52057 29.24839 30.10929 34.35408 43.93335 43.97066 44.00871 44.02997 44.04113 44.08261 44.10499 44.12190 44.14843 44.15553 44.15939 44.18513 44.19190 44.19303 44.20713 44.21130 44.23093 44.25467 44.31603 44.32091 52.64388 85.18841 85.20359 85.20725 85.24547 85.26114 85.28296 284.87350 1-A. Mulliken charges: 1 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 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H C H 0.553355 1.879516 1.814394 1.424722 1.871934 1.514512 -0.786888 -0.648918 -0.626332 -0.781612 -0.828034 -0.816473 -0.612070 -0.794855 -0.750693 -0.628992 -0.652938 -0.597306 0.411278 0.365089 1.870820 -0.719315 -0.619528 -0.603204 -0.622896 -0.569242 -0.791650 -0.649668 -0.599495 0.373083 -0.543119 0.164525 -2.00000 -7.89479288e-01 -7.09378438e-01 -1.49195475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0067 -1.8031 -3.7922 4.6538 -419.2659 -361.5312 -303.7185 0.4312 3.1722 1.4225 -57.7607 -0.0260 57.7867 0.4312 3.1722 1.4225 -158.5766 -83.1653 -94.9659 7.5594 -28.4816 -58.1522 -23.1747 -36.9290 -34.3235 24.5047 -17513.9605 -7765.2245 -1994.0297 323.8648 -81.4328 -75.2793 -16.8633 100.1562 44.3020 -3829.6893 -2888.3327 -1515.7362 -25.6812 36.0077 -21.4131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -2075.6444844 6.098E-9 1.174E-5 -42.6589164,-0.1147814,42.7736978,-2.6420238,4.129382,-1.7459329 C01 [X(C1H4Mo6O20Pt1)] 0.8558565 -0.6970763 1.4608281 -0.000011613 0.000013009 0.000005427 -0.000006705 0.000030909 0.000023742 0.000016886 0.000007046 -0.000017455 -0.000004316 0.000023095 -0.000014467 0.000012867 -0.000000108 0.000032375 -0.000008651 0.000004911 0.000008243 -0.000006492 -0.000021058 0.000016695 0.000000281 0.000001186 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AuxInfo=1/1/N:31;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:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3H/rB:;;s1;;s1;s3;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;/rC:.4547,-.703,1.0755;-4.3763,-.5422,-.3628;-2.3716,1.8626,.9336;2.6434,-1.9426,-.0793;.9674,2.8572,-.5288;-1.3807,-2.1068,-.4965;-2.2292,.4487,-.6137;-5.7323,-1.3187,.3189;-3.0468,3.3778,.578;1.7501,.0623,-.748;-.5014,2.1561,.3544;-3.2697,-2.0463,-.795;.8737,2.488,-2.1915;2.6206,2.3708,.2145;2.575,-.2758,1.4539;-4.947,.2055,-1.7806;-.57,-1.3581,-1.8398;-.9328,-3.7396,-.386;1.2751,-.1131,-1.5768;2.942,-.5912,2.2844;3.8661,.9487,-.2586;4.1585,-.9852,-.6039;3.1143,-3.0712,1.1118;4.455,1.5505,-1.7291;5.0886,1.2264,.8893;2.0843,-2.8353,-1.4081;-3.9752,.7268,.9871;.8838,4.5529,-.3933;-2.034,1.7917,2.6053;-1.5339,.5161,-1.283;-1.2742,-1.2712,1.4088;-1.8894,-.7089,2.1242;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,10,23,26,14,12,11,27,22,15,1/E:(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,27.3 Gaussian 16 GINC-O0006 RABBANI15 Checking optimization ES64L-G16RevA.03 90 C1[X(CH4Mo6O20Pt)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/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 0 1102.7167000000004 AuxInfo=1/1/N:31;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:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3H/rB:;;s1;;s1;s3;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;/rC:.4547,-.703,1.0755;-4.3763,-.5422,-.3628;-2.3716,1.8626,.9336;2.6434,-1.9426,-.0793;.9674,2.8572,-.5288;-1.3807,-2.1068,-.4965;-2.2292,.4487,-.6137;-5.7323,-1.3187,.3189;-3.0468,3.3778,.578;1.7501,.0623,-.748;-.5014,2.1561,.3544;-3.2697,-2.0463,-.795;.8737,2.488,-2.1915;2.6206,2.3708,.2145;2.575,-.2758,1.4539;-4.947,.2055,-1.7806;-.57,-1.3581,-1.8398;-.9328,-3.7396,-.386;1.2751,-.1131,-1.5768;2.942,-.5912,2.2844;3.8661,.9487,-.2586;4.1585,-.9852,-.6039;3.1143,-3.0712,1.1118;4.455,1.5505,-1.7291;5.0886,1.2264,.8893;2.0843,-2.8353,-1.4081;-3.9752,.7268,.9871;.8838,4.5529,-.3933;-2.034,1.7917,2.6053;-1.5339,.5161,-1.283;-1.2742,-1.2712,1.4088;-1.8894,-.7089,2.1242;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,10,23,26,14,12,11,27,22,15,1/E:(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,27.3 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 32 195 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 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 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 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 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 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 4 6 10 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 2.7677 2.7947 2.364 2.1958 1.8502 1.7048 1.9167 1.7015 1.8956 2.1008 1.6966 1.9797 1.9658 1.7069 2.2944 2.2657 1.8674 1.7071 1.6957 1.8518 1.7058 1.8767 1.7031 1.9134 1.7385 1.6968 0.9674 2.3755 0.9712 1.9487 0.9612 2.4697 1.9861 1.6945 1.6998 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 4 3 2 5 1 1 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 10 11 12 14 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 6 31 10 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 19 5 6 21 20 21 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 93.4228 132.5763 95.0849 48.1908 138.6268 158.5986 101.0653 105.4586 100.8662 110.5226 124.3166 111.7272 118.2742 79.6437 71.7305 132.8438 100.5001 101.3648 108.7253 149.796 96.0764 96.3574 121.9503 102.8947 107.5805 77.6452 152.6757 95.9306 80.6441 91.2902 155.185 108.1253 108.4986 106.8356 109.8365 114.3082 107.4624 112.2314 106.8822 105.6541 136.0762 84.9557 105.867 109.0394 107.5259 109.9775 120.7556 109.3739 106.3395 160.9085 124.0272 130.9955 116.9865 118.7988 109.3795 83.0915 57.8731 124.2121 81.9121 147.8708 100.0023 100.1657 73.4231 163.6502 89.3493 98.2693 99.8204 106.1455 109.325 122.6841 118.9115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 15 10 6 15 10 1 10 15 1 10 15 15 19 20 15 19 20 31 2 21 31 2 21 -1 -1 -1 -2 -2 -2 206.7894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0905 182.0852 139.9379 199.0055 193.4356 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 6 6 6 31 31 31 4 4 4 10 10 10 31 31 31 12 12 17 17 18 18 6 31 31 31 4 6 10 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 22 23 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 10 10 15 15 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 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 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 20 21 20 21 20 21 19 19 20 21 32 32 32 32 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 19 19 20 21 20 21 20 21 21 21 21 21 21 3 3 3 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 4 135.1766 -103.5648 9.03 166.7491 -71.9923 40.6025 -172.6353 -60.2744 49.084 -120.1043 -7.7435 101.6149 38.5134 150.8743 -99.7673 96.8803 -102.0144 -158.4962 2.6091 -49.5892 111.5161 11.3476 -12.9293 7.8389 -172.718 163.1226 -152.355 -119.027 67.707 -137.648 111.0551 -26.1753 173.4033 61.8328 -74.9637 77.5301 -18.9039 170.8588 -107.6019 93.503 -23.6178 112.1701 -133.9873 -8.0376 108.2233 -27.4016 -141.1748 109.304 -145.04 1.6182 -99.5924 24.3091 8.5668 132.4684 146.2117 -89.8868 -2.1252 31.4166 -32.5829 -120.8684 123.6089 -67.1523 165.6704 48.768 96.3803 -29.5548 -145.6809 18.5981 -84.3592 156.4317 -92.684 -52.8695 70.8719 179.4441 65.0776 -94.1106 -32.9012 165.4411 135.705 -23.4831 37.7263 -123.9314 77.9131 -81.2751 -20.0657 178.2766 -115.5226 85.2893 146.4987 -15.159 -10.8375 30.5712 -134.993 116.9275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00136 0.00184 0.00215 0.00292 0.00357 0.00389 0.00420 0.00500 0.00589 0.00620 0.00715 0.00891 0.00974 0.01002 0.01389 0.01501 0.01758 0.01960 0.02438 0.02457 0.02881 0.03253 0.03327 0.03511 0.03759 0.03896 0.04276 0.04347 0.04656 0.05047 0.05133 0.05878 0.06190 0.06241 0.07063 0.07375 0.07547 0.07717 0.08283 0.08521 0.09658 0.10004 0.10133 0.10940 0.11486 0.11731 0.12065 0.12428 0.12650 0.13397 0.13889 0.14080 0.14714 0.16044 0.16475 0.16860 0.17234 0.17562 0.18305 0.18516 0.19461 0.20178 0.20618 0.21030 0.22848 0.24970 0.26926 0.27564 0.29101 0.31936 0.33135 0.37720 0.43531 0.43781 0.44440 0.44694 0.44837 0.45386 0.49174 0.49569 0.49987 0.51892 0.52296 0.52635 0.53041 0.53229 0.54040 0.63935 0.74629 Angle between quadratic step and forces= 66.18 degrees. 1 2 3 0.00081673 0.00000109 0.00000000 0.00000108 0.00000015 0.00000015 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 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 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 5.23018 5.28116 4.46733 4.14940 3.49633 3.22160 3.62205 3.21535 3.58220 3.96998 3.20609 3.74112 3.71476 3.22564 4.33585 4.28158 3.52896 3.22598 3.20439 3.49937 3.22348 3.54653 3.21837 3.61580 3.28525 3.20641 1.82820 4.48911 1.83540 3.68252 1.81633 4.66705 3.75319 3.20206 3.21217 2.07569 1.63054 2.31389 1.65955 0.84109 2.41949 2.76807 1.76392 1.84060 1.76045 1.92898 2.16973 1.95001 2.06427 1.39004 1.25193 2.31856 1.75406 1.76915 1.89761 2.61443 1.67685 1.68175 2.12843 1.79585 1.87763 1.35517 2.66469 1.67430 1.40750 1.59332 2.70849 1.88714 1.89366 1.86463 1.91701 1.99505 1.87557 1.95881 1.86545 1.84401 2.37498 1.48276 1.84773 1.90310 1.87668 1.91947 2.10758 1.90893 1.85598 2.80838 2.16468 2.28630 2.04180 2.07343 1.90903 1.45022 1.01008 2.16791 1.42964 2.58083 1.74537 1.74822 1.28148 2.85623 1.55944 1.71512 1.74219 1.85259 1.90808 2.14124 2.07540 3.60916 2.95119 3.17799 2.44238 3.47330 3.37609 2.35928 -1.80755 0.15760 2.91032 -1.25650 0.70865 -3.01305 -1.05199 0.85668 -2.09622 -0.13515 1.77351 0.67219 2.63325 -1.74127 1.69088 -1.78049 -2.76628 0.04554 -0.86550 1.94632 0.19805 -0.22566 0.13682 -3.01450 2.84703 -2.65910 -2.07741 1.18171 -2.40241 1.93828 -0.45685 3.02646 1.07919 -1.30836 1.35316 -0.32994 2.98205 -1.87801 1.63193 -0.41221 1.95774 -2.33852 -0.14028 1.88885 -0.47825 -2.46397 1.90771 -2.53143 0.02824 -1.73822 0.42427 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2.55548 -0.26500 -0.18944 0.53372 -2.35677 2.04007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.003928 0.000817 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.552469e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1102 A 955 A 955 1586 1102 137 137 4611.4896220328 32 32 32 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 5.043096 0.000000 3.819728 3.388527 0.000000 2.767694 7.163566 6.376113 0.000000 3.938509 6.335516 3.778511 5.103816 0.000000 2.794670 3.382209 4.333886 4.048939 5.491439 0.000000 3.373887 2.377999 2.100821 5.453949 4.003304 2.695218 0.000000 6.263418 1.704799 4.668252 8.408267 7.939967 4.496900 4.033012 0.000000 5.400135 4.244898 1.696588 7.817735 4.196467 5.831932 3.266275 5.416315 0.000000 2.364012 6.168171 4.801788 2.294436 2.910735 3.817048 4.000266 7.683184 5.980112 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AuxInfo=1/1/N:31;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:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3H/rB:;;s1;;s1;s3;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;/rC:-.3865,-.7524,-1.0418;4.4004,-.3721,.499;2.2987,1.9526,-.7899;-2.5296,-2.1278,.0422;-1.1157,2.7418,.6229;1.4885,-2.0922,.5392;2.2,.5008,.7254;5.8082,-1.0627,-.1699;2.8868,3.4929,-.39;-1.7555,-.094,.7695;.4048,2.1365,-.2437;3.3656,-1.9403,.8779;-1.0355,2.3427,2.2794;-2.7263,2.1862,-.1642;-2.5183,-.4277,-1.4554;4.9034,.374,1.9431;.6137,-1.4151,1.8803;1.1288,-3.7433,.3866;-1.2883,-.262,1.6042;-2.852,-.744,-2.2995;-3.9049,.6918,.2544;-4.1027,-1.2615,.5545;-2.9176,-3.2538,-1.1808;-4.5532,1.231,1.7242;-5.1175,.93,-.9128;-1.9509,-3.0184,1.3641;3.9602,.9028,-.833;-1.1181,4.4419,.5233;1.9981,1.8998,-2.4693;1.4891,.5179,1.3814;1.376,-1.2231,-1.3506;1.9749,-.6146,-2.0417;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,10,23,26,14,12,11,27,22,15,1/E:(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,20.1,21.1,27.3 0.1094122 0.0559690 0.0427040 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= 1066 1066 1066 1066 1066 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2075.64448437700 -2075.64448438 1 1.720885127262e+03 -1.401968862803e+04 5.611669394362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761481212 LenY= 14760265706 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. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9761 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= 680000000 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.13D-13 1.01D-09 XBig12= 1.28D+03 9.92D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-13 1.01D-09 XBig12= 1.20D+03 3.57D+00. 96 vectors produced by pass 2 Test12= 1.13D-13 1.01D-09 XBig12= 2.51D+01 3.85D-01. 96 vectors produced by pass 3 Test12= 1.13D-13 1.01D-09 XBig12= 7.55D-01 4.59D-02. 96 vectors produced by pass 4 Test12= 1.13D-13 1.01D-09 XBig12= 1.04D-02 7.80D-03. 96 vectors produced by pass 5 Test12= 1.13D-13 1.01D-09 XBig12= 7.63D-05 4.07D-04. 96 vectors produced by pass 6 Test12= 1.13D-13 1.01D-09 XBig12= 2.94D-07 2.45D-05. 49 vectors produced by pass 7 Test12= 1.13D-13 1.01D-09 XBig12= 1.31D-09 1.93D-06. 14 vectors produced by pass 8 Test12= 1.13D-13 1.01D-09 XBig12= 3.87D-12 9.30D-08. 3 vectors produced by pass 9 Test12= 1.13D-13 1.01D-09 XBig12= 1.83D-14 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 738 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.501 -6.711 358.525 4.103 2.200 274.552 1005.850 -45.707 888.768 9.191 5.705 921.664 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT127501.600S 2024-09-22T09:53:10.000 -18.80275 -18.79775 -18.79609 -18.79443 -18.79430 -18.79350 -18.79299 -18.79276 -18.79173 -18.79096 -18.79009 -18.79005 -18.78896 -18.78653 -18.78610 -18.78572 -18.78540 -18.78387 -18.78253 -18.76748 -9.91418 -3.69501 -2.41796 -2.41496 -2.40828 -2.40682 -2.40668 -2.39213 -1.98524 -1.95370 -1.95021 -1.45000 -1.44852 -1.44455 -1.44022 -1.43938 -1.43870 -1.43839 -1.43833 -1.43531 -1.43448 -1.43384 -1.43296 -1.42865 -1.42839 -1.42802 -1.42692 -1.41512 -1.41082 -0.79683 -0.77814 -0.77562 -0.74325 -0.73860 -0.73610 -0.72835 -0.72359 -0.71188 -0.71047 -0.70621 -0.70550 -0.70357 -0.70272 -0.70161 -0.70121 -0.69982 -0.69740 -0.69698 -0.68497 -0.44993 -0.32753 -0.29377 -0.25612 -0.25460 -0.24609 -0.24165 -0.23132 -0.22114 -0.22026 -0.21857 -0.21570 -0.21045 -0.20696 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52.64388 85.18841 85.20359 85.20725 85.24547 85.26114 85.28296 284.87350 1-A. Mulliken charges: 1 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 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H C H 0.553365 1.879509 1.814394 1.424715 1.871940 1.514504 -0.786890 -0.648917 -0.626329 -0.781610 -0.828039 -0.816471 -0.612070 -0.794851 -0.750691 -0.628987 -0.652931 -0.597306 0.411278 0.365089 1.870820 -0.719318 -0.619529 -0.603208 -0.622893 -0.569239 -0.791653 -0.649669 -0.599495 0.373083 -0.543125 0.164525 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 22 23 24 25 26 27 28 29 31 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O Mo O O O O O O O O C 0.553365 1.879509 1.814394 1.424715 1.871940 1.514504 -0.413807 -0.648917 -0.626329 -0.370332 -0.828039 -0.816471 -0.612070 -0.794851 -0.385602 -0.628987 -0.652931 -0.597306 1.870820 -0.719318 -0.619529 -0.603208 -0.622893 -0.569239 -0.791653 -0.649669 -0.599495 -0.378601 -2.00000 -7.89503017e-01 -7.09337512e-01 -1.49193474e+00 4.72501368e+02 -6.71146232e+00 3.58525312e+02 4.10300411e+00 2.19988487e+00 2.74552210e+02 0.0001 0.0003 0.0004 2.5712 4.5721 6.7967 15.1676 23.9288 35.5319 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9623 23.8867 35.5232 37.8338 46.0362 49.9450 58.7815 62.1616 73.4258 83.6801 83.7372 92.8308 98.6900 107.5520 108.9539 113.4869 133.8878 149.5303 158.7307 165.1908 171.4055 175.7955 184.8284 188.4504 191.6241 193.5118 198.9664 206.7067 216.4996 222.6291 229.9122 236.6041 245.2614 254.0473 264.9362 276.4044 286.3267 296.1463 313.0967 315.6783 319.6243 322.0651 328.6129 334.7424 347.0336 351.7592 354.8358 361.9482 366.6834 368.0251 370.8561 378.9976 387.1464 470.1458 477.1047 499.9556 530.5110 533.9592 565.6592 583.5363 593.6251 605.5359 635.7312 681.7316 734.4697 741.2414 752.1248 764.8777 774.8772 775.7463 804.2741 818.4156 831.8638 842.5063 901.3496 942.7539 946.9332 950.8109 951.3810 959.4949 968.7035 978.0259 982.7670 984.1413 988.8761 995.1674 3050.6652 3695.2720 3731.3096 3847.3485 22.9706 24.3291 25.1562 27.4952 30.3775 28.0562 27.6934 29.5774 17.7231 19.1809 19.8903 20.6687 20.4556 17.1855 23.7401 20.0788 22.3402 22.4982 16.9020 17.1593 16.3384 17.0215 20.0457 20.1987 19.4516 15.9352 18.2497 17.1063 16.9944 13.5851 14.2155 13.6788 9.1906 8.3531 14.3368 8.1290 10.5051 9.8274 11.1348 15.8206 14.2720 13.9630 9.8802 11.9538 7.1952 11.7103 11.9472 13.8579 12.2650 11.7796 11.7150 12.2865 11.8367 7.5923 9.6953 14.4610 12.9719 13.1153 1.2352 5.8583 4.5160 1.2281 9.8225 6.6471 1.5354 1.5672 4.6301 1.3863 1.7041 2.2369 1.3885 1.5237 3.3378 7.0820 5.3142 17.2822 16.9502 16.8254 15.6829 18.0467 15.7084 16.4198 15.9526 16.6420 17.3112 16.7344 1.0868 1.0659 1.0662 1.0661 0.0030 0.0082 0.0187 0.0232 0.0379 0.0412 0.0564 0.0673 0.0563 0.0791 0.0822 0.1049 0.1174 0.1171 0.1660 0.1524 0.2359 0.2964 0.2509 0.2759 0.2828 0.3099 0.4035 0.4226 0.4208 0.3516 0.4257 0.4306 0.4693 0.3967 0.4427 0.4512 0.3257 0.3176 0.5929 0.3659 0.5074 0.5078 0.6431 0.9289 0.8590 0.8533 0.6286 0.7892 0.5105 0.8537 0.8863 1.0696 0.9716 0.9400 0.9493 1.0398 1.0453 0.9888 1.3003 2.1297 2.1510 2.2031 0.2329 1.1753 0.9376 0.2653 2.3389 1.8202 0.4880 0.5073 1.5432 0.4778 0.6029 0.7931 0.5292 0.6013 1.3609 2.9618 2.5438 9.0500 8.9550 8.9620 8.3634 9.7889 8.6849 9.2538 9.0778 9.4967 9.9738 9.7646 5.9591 8.5752 8.7464 9.2975 0.2566 0.8342 0.0624 1.5463 0.1517 0.1877 0.5529 0.3750 0.2594 0.7429 0.0677 0.6257 1.2055 3.6009 1.6089 0.7013 1.8656 1.8991 0.0763 0.4479 1.2002 6.0364 1.9200 2.6955 1.0508 0.8097 2.4634 1.6861 30.1226 5.3368 5.9508 13.9318 10.5894 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-0.088859 30 0.887505e+00 -0.051829 -0.119341 31 0.856700e+00 -0.067171 -0.154668 32 0.830003e+00 -0.080920 -0.186326 33 0.797541e+00 -0.098247 -0.226221 34 0.766765e+00 -0.115338 -0.265574 35 0.731332e+00 -0.135885 -0.312888 36 0.696893e+00 -0.156834 -0.361123 37 0.669215e+00 -0.174434 -0.401650 38 0.643557e+00 -0.191413 -0.440745 39 0.602854e+00 -0.219788 -0.506080 40 0.597017e+00 -0.224013 -0.515810 41 0.588267e+00 -0.230426 -0.530575 42 0.582956e+00 -0.234365 -0.539644 43 0.569074e+00 -0.244831 -0.563744 44 0.556543e+00 -0.254502 -0.586012 45 0.532667e+00 -0.273544 -0.629858 46 0.523905e+00 -0.280748 -0.646445 47 0.518317e+00 -0.285404 -0.657167 48 0.505741e+00 -0.296072 -0.681730 49 0.497622e+00 -0.303100 -0.697915 50 0.495357e+00 -0.305082 -0.702477 51 0.490628e+00 -0.309248 -0.712069 52 0.477396e+00 -0.321121 -0.739409 53 0.464673e+00 -0.332852 -0.766421 54 0.358725e+00 -0.445238 -1.025198 55 0.351413e+00 -0.454182 -1.045792 56 0.328748e+00 -0.483137 -1.112464 57 0.301318e+00 -0.520975 -1.199589 58 0.298409e+00 -0.525188 -1.209290 59 0.273247e+00 -0.563445 -1.297381 60 0.260210e+00 -0.584676 -1.346267 61 0.253186e+00 -0.596560 -1.373630 62 0.245186e+00 -0.610505 -1.405740 0.124080e+17 16.093700 37.057115 1 0.143558e+02 1.157026 2.664151 2 0.918490e+01 0.963075 2.217561 3 0.634778e+01 0.802622 1.848105 4 0.599244e+01 0.777604 1.790499 5 0.501984e+01 0.700690 1.613398 6 0.466912e+01 0.669235 1.540971 7 0.404894e+01 0.607342 1.398456 8 0.385860e+01 0.586430 1.350305 9 0.335170e+01 0.525265 1.209467 10 0.300995e+01 0.478559 1.101924 11 0.300828e+01 0.478319 1.101370 12 0.276949e+01 0.442400 1.018663 13 0.263929e+01 0.421487 0.970511 14 0.246980e+01 0.392661 0.904136 15 0.244556e+01 0.388379 0.894275 16 0.237139e+01 0.375003 0.863476 17 0.210122e+01 0.322471 0.742518 18 0.194545e+01 0.289021 0.665495 19 0.186873e+01 0.271546 0.625257 20 0.182019e+01 0.260117 0.598943 21 0.177713e+01 0.249719 0.574999 22 0.174864e+01 0.242701 0.558840 23 0.169453e+01 0.229050 0.527407 24 0.167438e+01 0.223855 0.515445 25 0.165740e+01 0.219426 0.505248 26 0.164757e+01 0.216845 0.499304 27 0.162031e+01 0.209599 0.482621 28 0.158428e+01 0.199833 0.460133 29 0.154268e+01 0.188275 0.433520 30 0.151866e+01 0.181460 0.417827 31 0.149193e+01 0.173750 0.400074 32 0.146897e+01 0.167013 0.384562 33 0.144131e+01 0.158759 0.365555 34 0.141538e+01 0.150874 0.347401 35 0.138592e+01 0.141737 0.326361 36 0.135771e+01 0.132806 0.305797 37 0.133537e+01 0.125603 0.289211 38 0.131496e+01 0.118914 0.273809 39 0.128322e+01 0.108301 0.249372 40 0.127874e+01 0.106781 0.245872 41 0.127205e+01 0.104503 0.240628 42 0.126801e+01 0.103122 0.237448 43 0.125753e+01 0.099517 0.229146 44 0.124816e+01 0.096269 0.221668 45 0.123057e+01 0.090107 0.207479 46 0.122421e+01 0.087855 0.202294 47 0.122018e+01 0.086422 0.198995 48 0.121118e+01 0.083208 0.191594 49 0.120543e+01 0.081141 0.186834 50 0.120383e+01 0.080566 0.185509 51 0.120051e+01 0.079366 0.182747 52 0.119131e+01 0.076024 0.175052 53 0.118258e+01 0.072832 0.167702 54 0.111537e+01 0.047420 0.109189 55 0.111114e+01 0.045769 0.105386 56 0.109839e+01 0.040758 0.093849 57 0.108377e+01 0.034939 0.080450 58 0.108228e+01 0.034339 0.079068 59 0.106979e+01 0.029300 0.067465 60 0.106366e+01 0.026802 0.061713 61 0.106045e+01 0.025490 0.058693 62 0.105688e+01 0.024026 0.055322 0.100000e+01 0.000000 0.000000 0.146997e+10 9.167307 21.108505 0.536694e+08 7.729727 17.798354 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0067 -1.8030 -3.7921 4.6538 -419.2662 -361.5311 -303.7184 0.4310 3.1727 1.4224 -57.7610 -0.0259 57.7869 0.4310 3.1727 1.4224 -158.5751 -83.1647 -94.9656 7.5600 -28.4805 -58.1524 -23.1743 -36.9291 -34.3232 24.5049 -17513.9586 -7765.2240 -1994.0293 323.8621 -81.4234 -75.2783 -16.8644 100.1578 44.3014 -3829.6886 -2888.3320 -1515.7360 -25.6820 36.0077 -21.4126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -2075.6444844 8.773E-9 1.172E-5 0.1158514 0.1523532 -42.6591202,-0.1147049,42.7738251,-2.6419345,4.1297328,-1.7458145 C01 [X(C1H4Mo6O20Pt1)] 0.8558777 -0.6970338 1.4608085 0.1956899 0.2454414 -0.1384504 0.1477565 0.0704658 -0.2536083 -0.6206308 -0.3536221 -0.0550424 3.4979023 0.2134056 0.0833079 -0.2613713 2.5145693 -0.0562089 0.3455616 0.4021179 2.0033896 3.7088748 0.6866081 -0.1696769 0.1378956 2.6473076 0.172081 -0.3942874 0.0439705 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