Gaussian 16 GINC-C0123 RABBANI15 Checking optimization ES64L-G16RevC.02 18-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 145 146 1023 (5D, 7F) def2TZVP 99 99 C1[X(CH5Mo6O22Pt)] C1[X(CH5Mo6O22Pt)] UM06L def2TZVP FTS #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:31,32;2;3;21;5;6;4;7;10;15;28;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;29;33;1/CRV:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OOO1HC3O1O1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s5;s28;s31;/rC:.1507,-1.0137,.1178;-4.6167,-.0794,.0422;-2.1989,2.0975,-.9887;2.9742,-1.9148,-.9111;1.2281,2.5213,.2615;-2.0987,-2.1751,.6673;-2.251,-.3989,-.7474;-6.0657,.2477,.8779;-2.3323,1.6882,-2.635;2.1817,.1382,-.756;-.453,1.7969,-.3712;-3.9004,-1.5282,.9997;.863,4.0062,.9792;2.9271,1.9858,1.1437;1.1219,-1.9602,-1.7558;-5.0713,-.5754,-1.5233;-2.2159,-3.3579,-.5511;-1.6656,-2.9717,2.1114;1.9512,.5023,-1.6225;.7895,-2.8631,-1.8256;4.2472,.8328,.4975;3.9591,-1.0664,.501;2.8621,-3.5052,-.311;4.8775,1.3638,-.9884;5.4994,.9949,1.643;4.0088,-1.9458,-2.2561;-3.7789,1.6254,-.0136;.5873,1.1957,1.9393;-2.3264,3.7902,-.937;-2.3075,-.7109,-1.6604;-.4386,-.2629,1.8649;-1.6478,.015,1.9327;1.9024,2.9093,-1.2549;1.3962,.899,2.3749;.066,-.7855,2.7021;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,10,15,23,26,28,13,33,7,17,18,27,22,11,14,12,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,17.1,18.1,20.1,21.1,23.1,24.1 g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.3243501/Gau-34739.inp" -scrdir="/tmp/slurmtmp.3243501/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,71=1,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,17=20,38=6,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-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 1/5=1,11=1,18=20,26=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 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 16 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 1180 A 1023 A 1696 1180 5103.8779451391 35 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. saddle point Step number 23 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02699 0.00035 0.00091 0.00216 0.00267 0.00392 0.00483 0.00505 0.00684 0.00725 0.00758 0.00910 0.01137 0.01252 0.01327 0.01631 0.01926 0.02183 0.02664 0.02891 0.03033 0.03114 0.03386 0.03628 0.04094 0.04180 0.04513 0.04562 0.04977 0.05072 0.05577 0.06038 0.06206 0.06647 0.07390 0.07861 0.07958 0.08212 0.08941 0.09162 0.09468 0.09550 0.10163 0.10572 0.10813 0.11192 0.11376 0.11693 0.11985 0.12177 0.12870 0.13297 0.13668 0.13943 0.14162 0.14428 0.14836 0.15459 0.16243 0.16601 0.16881 0.17205 0.17236 0.17537 0.18160 0.18879 0.19064 0.19810 0.21426 0.22951 0.25008 0.26367 0.26907 0.27019 0.28244 0.29288 0.30588 0.41520 0.43718 0.44032 0.44513 0.44719 0.45293 0.45718 0.47976 0.50681 0.51036 0.51558 0.51578 0.51816 0.52118 0.52510 0.53048 0.53675 0.55309 0.57622 0.63437 0.97644 1.89841 1.666453173e-10 0.00000000e+00 Linear search 1 2 0.00012871 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 4.88586 4.38466 3.75458 3.21970 3.54718 3.21947 3.58572 3.21783 3.52051 3.62117 3.20941 4.14646 3.85244 3.62961 3.21994 3.20706 3.67654 3.19342 3.76343 4.13885 3.22358 4.28916 3.67218 3.21447 3.22166 1.82751 5.29664 1.82936 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-0.00030 -0.00026 -0.00039 -0.00030 -0.00003 0.00001 0.00010 0.00001 0.00002 0.00006 0.00011 0.00007 0.00013 -0.00004 0.00020 0.00002 0.00018 0.00000 0.00008 -0.00010 -0.00021 -0.00013 -0.00011 -0.00011 0.00005 0.00079 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00005 4.88587 4.38469 3.75458 3.21970 3.54718 3.21947 3.58572 3.21783 3.52051 3.62117 3.20941 4.14651 3.85241 3.62960 3.21994 3.20706 3.67653 3.19342 3.76341 4.13890 3.22358 4.28922 3.67218 3.21447 3.22166 1.82751 5.29645 1.82935 3.52481 1.82277 3.62879 3.21161 3.22218 3.47104 1.82384 2.33240 2.09483 1.94005 1.29428 1.80124 1.85523 1.79737 1.92155 2.13321 1.92662 1.93706 1.95200 1.83942 2.13191 1.80977 1.75290 1.28653 1.29185 2.50182 1.89529 2.48069 1.63361 1.79254 1.75633 1.84902 1.88000 1.84498 2.50642 1.34104 1.69358 1.79830 1.75468 1.84143 1.33291 1.68082 2.68654 1.09747 2.31099 1.80629 1.74988 1.36121 1.68246 2.68429 1.86631 1.82064 1.87616 1.92635 1.06951 2.92869 1.95151 2.63757 2.12746 2.23609 1.61350 1.87403 1.93893 2.09480 1.95079 1.80570 1.94268 1.77866 1.86164 2.10845 2.23079 1.87606 2.04268 1.93695 2.11032 1.63459 3.23432 3.02193 -1.55167 -2.22071 0.02499 1.96152 1.70959 1.04055 -2.99694 -1.06041 -2.41602 -0.44373 -0.77813 1.74263 -3.01480 1.29395 -1.00986 -2.96334 1.31296 -0.98877 1.84363 -2.07682 -0.12348 0.87129 -1.48563 2.81522 -0.99113 2.50096 -2.27493 0.72363 -0.92582 -2.84017 -0.35804 -2.27239 1.60472 -0.30962 -2.77482 1.59402 -0.51735 -1.08415 -3.00765 1.31969 0.59708 3.05698 2.29753 -1.29368 1.10414 -2.70953 1.86543 -0.83231 2.68020 -1.79050 -0.02756 1.30243 1.73329 -1.23739 -1.89554 1.41696 -0.04537 -3.01604 2.67611 -0.29456 0.66811 0.06841 -1.55674 2.74193 1.39482 0.53979 -1.31143 1.01087 3.00751 1.45331 -0.87241 -2.85127 -0.11617 -2.57224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000587 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626119e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 10 14 15 21 21 21 28 28 31 31 6 15 31 8 12 16 27 9 11 27 29 10 15 22 23 26 11 13 14 28 33 7 12 17 18 30 32 19 21 20 22 24 25 31 34 32 35 2.5855 2.3203 1.9868 1.7038 1.8771 1.7037 1.8975 1.7028 1.863 1.9162 1.6983 2.1942 2.0386 1.9207 1.7039 1.6971 1.9455 1.6899 1.9915 2.1902 1.7058 2.2697 1.9432 1.701 1.7048 0.9671 2.8029 0.9681 1.8652 0.9646 1.9203 1.6995 1.7051 1.8368 0.9651 1.2342 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 10 15 15 15 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 6 30 4 3 2 5 1 1 4 14 14 14 22 22 24 4 2 5 1 1 32 7 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 10 11 12 14 15 15 15 21 21 21 21 21 21 22 27 28 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 13 14 28 33 14 28 33 28 33 33 7 12 17 18 12 17 18 17 18 18 30 32 32 19 5 6 21 4 20 20 22 24 25 24 25 25 21 3 34 32 35 35 31 111.1597 74.159 103.2032 106.297 102.9814 110.0985 122.2222 110.388 110.9855 111.8424 105.3908 122.1488 103.6927 100.4334 73.7128 74.0182 143.3376 108.5981 142.138 93.5993 102.7019 100.6299 105.9394 107.7163 105.7078 143.6104 76.8354 97.0354 103.0334 100.5401 105.5066 76.3699 96.3037 153.9228 62.8823 132.408 103.4963 100.2597 77.9901 96.3996 153.798 106.933 104.3134 107.496 110.3726 61.2803 167.7966 111.8125 151.1182 121.8946 128.118 92.447 107.3759 111.0923 120.0211 111.7727 103.4594 111.3074 101.9104 106.6644 120.8065 127.8149 107.4926 117.0377 110.9781 120.9131 93.6547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 15 1 31 6 -1 185.3187 -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 D71 D72 D73 15 15 15 15 31 31 31 31 6 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 15 22 23 26 10 10 22 22 23 23 26 26 10 15 23 26 13 14 28 33 11 13 28 33 11 13 14 33 1 1 12 12 17 17 18 18 1 7 17 18 6 30 5 5 5 14 24 25 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 14 14 14 21 21 21 31 6 6 6 6 6 6 6 6 15 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 14 14 14 14 28 28 28 28 7 7 7 7 7 7 7 7 12 12 12 12 32 32 21 21 21 22 22 22 32 7 12 17 18 7 12 17 18 4 20 32 35 6 6 6 3 3 3 5 5 5 2 2 2 19 19 19 19 1 20 1 20 1 20 1 20 21 21 21 21 3 3 3 3 21 21 21 21 34 34 34 34 30 32 30 32 30 32 30 32 2 2 2 2 31 31 22 24 25 4 4 4 7 -88.9066 -127.2436 1.4299 112.3855 97.9532 59.6161 -171.7104 -60.7548 -138.4286 -25.4246 -44.5851 99.8445 -172.7419 74.131 -57.869 -169.7936 75.2226 -56.6586 105.6165 -119.0082 -7.0908 49.9261 -85.1156 161.3055 -56.783 143.2912 -130.3444 41.4601 -53.0475 -162.7331 -20.5257 -130.2113 91.9353 -17.7503 -158.9942 91.3202 -29.6405 -62.106 -172.3179 75.6207 34.2276 175.1669 131.6607 -74.1052 63.2644 -155.2456 106.8759 -47.6883 153.5634 -102.5918 -1.5853 74.6197 99.3024 -70.8948 -108.6181 81.1848 -2.6097 -172.8069 153.3255 -16.8717 38.2918 3.9273 -89.1884 157.1076 79.9143 30.8829 -75.1382 57.9179 172.3181 83.2663 -49.9857 -163.3669 -6.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 4.858655 0.000000 4.052716 3.412776 0.000000 3.137337 7.867579 6.547148 0.000000 3.698405 6.401063 3.672485 4.909508 0.000000 2.590457 3.335097 4.583342 5.319168 5.769650 0.000000 2.625786 2.514371 2.508524 5.443088 4.652939 2.275858 0.000000 6.388445 1.704429 4.675262 9.465538 7.664805 4.653062 4.196639 0.000000 4.587372 3.938301 1.701699 6.641702 4.664844 5.087727 2.815245 5.324869 0.000000 2.493113 6.848538 4.804427 2.206101 2.761190 5.069430 4.465109 8.408407 5.129258 0.000000 2.916020 4.585573 1.876114 5.080737 1.936832 4.423051 2.862817 5.955048 2.944252 3.137051 0.000000 4.177738 1.878584 4.471507 7.145647 6.576128 1.942901 2.654866 2.803080 5.100539 6.546085 4.981980 0.000000 5.142883 6.899058 4.109846 6.564226 1.689145 6.861314 5.664177 7.883126 5.352137 4.439781 2.904544 7.302089 0.000000 4.214032 7.898523 5.552936 4.409044 1.987823 6.542070 6.006288 9.163055 6.482937 2.752904 3.708838 7.680069 2.893016 0.000000 2.312951 6.300898 5.299149 2.036337 4.915851 4.036074 3.851081 7.966961 5.100522 2.554650 4.302736 5.744769 6.568557 5.218973 0.000000 5.491285 1.703900 3.959874 8.179120 7.242767 4.024129 2.930377 2.726173 3.723164 7.328261 5.318225 2.940085 7.903728 8.811706 6.350333 0.000000 3.397608 4.106638 5.472959 5.399037 6.862058 1.702183 2.965772 5.464722 5.460756 5.621755 5.450928 2.930886 8.127271 7.607814 3.813900 4.103719 0.000000 3.332718 4.621291 5.965889 5.637423 6.478389 1.705200 3.890400 5.589891 6.684929 5.718014 5.511208 2.883380 7.507852 6.826892 4.873265 5.527375 2.746102 0.000000 2.927328 6.800501 4.491058 2.719401 2.854632 5.367851 4.385936 8.401657 4.558491 0.967745 3.003668 6.726092 4.497805 3.287132 2.601897 7.105392 5.780553 6.252428 0.000000 2.757738 6.361153 5.851339 2.551139 5.791424 3.876796 4.059470 7.998709 5.578101 3.477050 5.037325 5.635493 7.420217 6.074379 0.964622 6.298690 3.301775 4.641027 3.566090 0.000000 4.509469 8.922314 6.734978 3.339818 3.467191 7.024746 6.730022 10.336475 7.337156 2.513986 4.876037 8.497638 4.664244 1.868079 4.758829 9.638479 7.773949 7.213929 3.142485 5.568868 0.000000 3.827989 8.644565 7.081638 1.919356 4.515199 6.160686 6.369382 10.117565 7.550068 2.487987 5.331544 7.888816 5.962018 3.285429 3.733900 9.267468 6.670025 6.153154 3.316860 4.322890 1.920932 0.000000 3.707134 8.233616 7.580388 1.703533 6.270296 5.228347 5.998566 9.757167 7.704132 3.732981 6.253426 7.166369 7.879235 5.680832 2.739091 8.543468 5.085799 5.162608 4.313927 2.646058 4.625030 2.794771 0.000000 5.405488 9.658399 7.114347 3.791808 4.027456 7.995801 7.347149 11.157185 7.402566 2.970440 5.383590 9.453454 5.193294 2.955883 5.073756 10.150118 8.532467 8.439080 3.115682 5.939640 1.699142 2.994537 5.312987 0.000000 5.913502 10.298162 8.210091 4.622420 4.741580 8.290489 8.229548 11.614448 8.950876 4.182904 6.334944 9.753773 5.568261 2.801479 6.280755 11.145875 9.126215 8.203093 4.847292 7.007028 1.704877 2.815233 5.569964 2.728987 0.000000 4.624811 9.119404 7.515937 1.697087 5.833147 6.774940 6.622181 10.776254 7.318373 3.151385 6.121104 8.563210 7.469220 5.309087 2.929944 9.212047 6.606642 7.233648 3.260104 3.374963 3.919158 2.894308 2.744032 3.648984 5.106129 0.000000 4.735361 1.900347 1.915720 7.677390 5.093950 4.210716 2.640198 2.814689 2.994751 6.188003 3.349425 3.314643 5.310434 6.814602 6.317386 2.965298 5.250269 5.487721 6.056712 6.655813 8.081266 8.208914 8.397217 8.715029 9.446078 8.856029 0.000000 2.896557 5.683900 4.141154 4.847421 2.232193 4.493909 4.221047 6.803532 5.448956 3.305335 2.604206 5.333147 2.982744 2.594519 4.888746 6.866292 5.898844 4.740584 3.876536 5.539782 3.950325 4.307511 5.686566 5.196673 4.925108 6.259105 4.802286 0.000000 5.506982 4.601959 1.698334 7.787457 3.959984 6.181478 4.194072 5.461313 2.702159 5.804593 2.793438 5.874887 3.727038 5.931663 6.754917 5.190045 7.159428 7.446737 5.438587 7.400350 7.349578 8.072291 8.974147 7.601778 8.701412 8.647333 2.765659 4.847126 0.000000 3.049051 2.937682 2.889658 5.468735 5.161603 2.757849 0.966517 4.635308 2.589644 4.657457 3.374985 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4.655152 1.865242 4.767361 9.605718 7.838565 7.295229 3.152665 5.578456 0.000000 3.872617 8.655593 7.085660 1.920705 4.508722 6.208363 6.322999 10.153697 7.475316 2.486552 5.373036 7.921484 5.952055 3.278809 3.745364 9.227024 6.725086 6.230129 3.313448 4.335439 1.920266 0.000000 3.683807 8.192670 7.556841 1.703917 6.247207 5.210616 5.908040 9.732196 7.604138 3.703528 6.278060 7.144983 7.858222 5.665224 2.737785 8.458923 5.087621 5.177670 4.289402 2.645811 4.621457 2.792819 0.000000 5.433431 9.627713 7.074015 3.777621 4.024227 8.018747 7.277538 11.147049 7.288088 2.979280 5.399794 9.448662 5.178220 2.952820 5.049539 10.061378 8.562890 8.490257 3.115595 5.912534 1.699513 2.991238 5.306343 0.000000 5.985638 10.349122 8.233588 4.623840 4.748133 8.374047 8.216620 11.701301 8.898485 4.201330 6.376048 9.825181 5.563346 2.804825 6.293965 11.139563 9.206049 8.315275 4.857606 7.022690 1.705104 2.818918 5.573096 2.730885 0.000000 4.645929 9.088933 7.507488 1.697104 5.857612 6.784451 6.556466 10.756593 7.225574 3.173323 6.189541 8.555776 7.488113 5.321208 2.925336 9.124348 6.628540 7.271954 3.287593 3.351268 3.924887 2.891296 2.746529 3.648875 5.097733 0.000000 4.706583 1.897482 1.916243 7.645108 5.101682 4.220572 2.663866 2.820601 2.999924 6.147055 3.307855 3.304870 5.369491 6.849586 6.277303 2.958939 5.264616 5.488551 5.990968 6.628765 8.089901 8.207282 8.347439 8.678061 9.484244 8.825549 0.000000 2.881533 5.728765 4.169283 4.780878 2.190185 4.532521 4.195138 6.887184 5.417524 3.227728 2.577035 5.372855 3.001113 2.589851 4.840633 6.869340 5.931278 4.777449 3.796216 5.506228 3.923959 4.259318 5.599346 5.151658 4.935447 6.205943 4.843438 0.000000 5.554142 4.610098 1.698346 7.803901 4.034565 6.247006 4.243731 5.464874 2.705360 5.826689 2.802315 5.900223 3.851228 6.018022 6.758949 5.167246 7.225577 7.510536 5.430898 7.412170 7.403204 8.118032 8.979125 7.604647 8.778401 8.666067 2.781201 4.945893 0.000000 2.971706 2.960040 2.914325 5.384178 5.145176 2.759557 0.967075 4.655922 2.569146 4.568748 3.392795 3.222388 6.290574 6.502402 3.564520 2.772659 2.904331 4.440147 4.321736 3.704697 7.018996 6.576915 5.935117 7.412650 8.610641 6.377802 3.223101 4.957600 4.577312 0.000000 1.986839 4.553220 4.129334 4.710727 3.654776 2.797825 3.133757 5.751165 5.231435 3.731407 3.058976 3.766288 4.611747 4.196648 4.295603 5.712326 4.312829 2.973552 4.286368 4.687141 5.076676 4.723748 5.081875 6.294453 6.177593 6.312775 4.267761 1.836785 5.357394 3.971255 0.000000 2.774952 3.559061 3.681085 5.785369 4.179404 2.625598 2.802863 4.596813 4.932054 4.685433 3.153173 2.914038 4.847819 5.098569 5.052031 4.926724 4.287436 3.013681 5.075076 5.373170 6.174239 5.930655 6.138763 7.302009 7.296938 7.340204 3.328458 2.567697 4.870729 3.753656 1.234246 0.000000 4.510907 7.245028 4.144062 4.923675 1.705845 6.751911 5.277695 8.635686 4.541439 2.817805 2.740076 7.612889 2.703142 2.760813 4.926769 7.722259 7.554496 7.663373 2.421639 5.877848 3.573331 4.781842 6.512945 3.341225 4.990525 5.389303 5.910327 3.797157 4.337982 5.492456 5.034671 5.573244 0.000000 3.198010 6.562681 5.095815 4.534098 2.645591 4.987363 4.937528 7.719770 6.258381 3.246315 3.421867 6.020619 3.472039 2.252886 4.981711 7.688672 6.324090 4.974730 3.987698 5.632538 3.396017 3.680530 5.265942 4.834342 4.191886 5.974333 5.783717 0.965133 5.863630 5.659176 2.281631 3.232563 4.140470 0.000000 2.598732 5.452302 5.225943 4.782491 4.264491 3.309663 4.140011 6.530968 6.323692 4.142959 4.045755 4.401538 5.168484 4.321845 4.740806 6.648077 4.764163 2.883600 4.866479 5.057837 5.045787 4.518655 4.902938 6.460649 5.898434 6.453909 5.296685 2.191377 6.388607 4.937696 1.108536 2.039121 5.695243 2.178830 0.000000 CH5Mo6O22Pt(2-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:31,32;2;3;21;5;6;4;7;10;15;28;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;29;33;1/CRV:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OOO1HC3O1O1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s5;s28;s31;/rC:-.111,-1.051,-.1311;4.5792,.086,-.0395;2.0705,2.2201,.9003;-2.9171,-2.0002,.9498;-1.3705,2.4551,-.4064;2.1726,-2.1493,-.6446;2.1821,-.3263,.7075;6.0423,.446,-.8348;2.1651,1.8047,2.5489;-2.1909,.0563,.7084;.3741,1.8625,.2183;3.938,-1.4084,-.9773;-1.1035,3.9396,-1.1685;-3.078,1.8328,-1.2207;-1.0592,-1.9479,1.7873;4.9963,-.3564,1.552;2.345,-3.3039,.5926;1.7905,-2.9881,-2.0788;-1.9558,.4568,1.5578;-.7024,-2.8374,1.8962;-4.3323,.6525,-.5046;-3.9649,-1.2319,-.4648;-2.7297,-3.5925,.3729;-4.9285,1.1972,.9908;-5.6298,.7348,-1.6077;-3.9361,-2.0587,2.3056;3.6695,1.7512,-.0459;-.7201,1.0753,-1.978;2.1727,3.9148,.8559;2.2352,-.5953,1.6349;.4461,-.3417,-1.9014;1.6205,.0202,-2.0166;-2.0211,2.8382,1.1232;-1.5129,.7179,-2.3966;-.0674,-.8792,-2.7238;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,10,15,23,26,28,13,33,7,17,18,27,22,11,14,12,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,17.1,18.1,20.1,21.1,23.1,24.1 0.1060334 0.0481370 0.0380001 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= 1148 1143 1143 1143 1148 MxSgAt= 35 MxSgA2= 35. 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= 1154 1153 1153 1153 1154 MxSgAt= 35 MxSgA2= 35. 1 0.7536 -0.0357 -4.159 -1.484 -1.387 0.1467 -0.6190 0.7716 0.0190 2.214 0.790 0.738 0.8829 -0.2698 -0.3843 -0.361 0.6118 0.7039 -0.1097 0.7217 -0.6835 0.9261 0.3239 0.1934 -0.0028 -0.0014 0.0042 0.098 0.049 -0.147 0.035 0.017 -0.052 0.033 0.016 -0.049 2 Mo 95 -0.5665 -0.1508 0.8101 0.7673 -0.4551 0.4518 0.3006 0.8776 0.3736 -0.002 -0.0014 0.0035 0.071 0.05 -0.121 0.025 0.018 -0.043 0.024 0.017 -0.04 3 Mo 95 0.5303 -0.139 0.8364 -0.037 0.9817 0.1866 0.847 0.1299 -0.5154 -0.0037 -0.0032 0.007 0.129 0.113 -0.243 0.046 0.04 -0.087 0.043 0.038 -0.081 4 Mo 95 -0.1641 -0.229 0.9595 0.8798 0.4059 0.2473 -0.4461 0.8848 0.1349 -0.0021 -0.0017 0.0038 0.072 0.061 -0.133 0.026 0.022 -0.047 0.024 0.02 -0.044 5 Mo 95 0.1609 -0.0428 0.986 0.0951 0.9951 0.0277 0.9824 -0.0893 -0.1642 -0.0251 0.0108 0.0143 0.876 -0.378 -0.499 0.313 -0.135 -0.178 0.292 -0.126 -0.166 6 Mo 95 0.1169 -0.6933 0.7111 -0.1384 0.6977 0.7029 0.9835 0.1805 0.0144 -0.1537 -0.1524 0.3061 11.118 11.027 -22.146 3.967 3.935 -7.902 3.709 3.678 -7.387 7 O 17 0.0315 0.9966 -0.0755 0.868 0.0102 0.4965 -0.4956 0.0812 0.8647 -0.0051 -0.0028 0.0078 0.368 0.199 -0.567 0.131 0.071 -0.202 0.123 0.066 -0.189 8 O 17 0.1722 0.7198 -0.6725 0.6496 0.4302 0.6269 0.7405 -0.5448 -0.3935 -0.0045 -5.0E-4 0.0051 0.327 0.039 -0.366 0.117 0.014 -0.131 0.109 0.013 -0.122 9 O 17 0.7695 0.5573 -0.3118 0.3597 0.0252 0.9327 -0.5277 0.8299 0.1811 -0.0109 -0.0068 0.0177 0.788 0.491 -1.279 0.281 0.175 -0.456 0.263 0.164 -0.427 10 O 17 0.8549 -0.1834 0.4853 -0.4681 0.1308 0.8739 0.2238 0.9743 -0.0259 -0.0129 -0.0094 0.0223 0.93 0.681 -1.612 0.332 0.243 -0.575 0.31 0.227 -0.538 11 O 17 -0.4901 0.3255 0.8086 0.8644 0.062 0.499 0.1123 0.9435 -0.3118 -0.0255 -0.0209 0.0464 1.848 1.51 -3.358 0.659 0.539 -1.198 0.616 0.504 -1.12 12 O 17 0.4314 0.1999 0.8797 0.3096 0.8831 -0.3525 0.8474 -0.4244 -0.3191 -0.0035 -0.001 0.0045 0.254 0.075 -0.329 0.091 0.027 -0.117 0.085 0.025 -0.11 13 O 17 0.6685 0.7291 -0.1462 -0.1304 0.3085 0.9422 0.7322 -0.6109 0.3013 -0.0016 -4.0E-4 0.002 0.115 0.028 -0.143 0.041 0.01 -0.051 0.038 0.009 -0.048 14 O 17 0.034 0.9992 -0.0227 0.9499 -0.0253 0.3114 -0.3106 0.0322 0.95 -0.0559 -0.054 0.1099 4.041 3.91 -7.951 1.442 1.395 -2.837 1.348 1.304 -2.652 15 O 17 -0.5394 -0.5161 0.6654 0.6402 0.262 0.7221 -0.547 0.8155 0.1891 -0.0099 -0.0062 0.0161 0.717 0.447 -1.164 0.256 0.159 -0.415 0.239 0.149 -0.388 16 O 17 0.8433 -0.0408 -0.5359 0.2314 0.9275 0.2936 0.4851 -0.3716 0.7916 -0.0371 -0.01 0.0472 2.686 0.726 -3.412 0.958 0.259 -1.217 0.896 0.242 -1.138 17 O 17 0.9614 -0.07 -0.266 0.08 0.9964 0.0269 0.2632 -0.0471 0.9636 -0.0395 0.0012 0.0383 2.856 -0.085 -2.771 1.019 -0.03 -0.989 0.953 -0.028 -0.924 18 O 17 -0.0552 0.7265 -0.685 0.8079 0.4356 0.3969 -0.5868 0.5315 0.6109 -0.0024 -0.0022 0.0046 -1.261 -1.183 2.444 -0.45 -0.422 0.872 -0.421 -0.394 0.815 19 H 1 0.8353 0.3975 0.3798 -0.5486 0.5578 0.6228 -0.0357 0.7286 -0.684 -0.0066 -0.002 0.0086 -3.543 -1.053 4.596 -1.264 -0.376 1.64 -1.182 -0.351 1.533 20 H 1 0.2182 0.3968 0.8916 0.3694 0.8121 -0.4518 0.9033 -0.4279 -0.0306 -0.0011 -0.001 0.0021 0.039 0.036 -0.074 0.014 0.013 -0.027 0.013 0.012 -0.025 21 Mo 95 -0.0238 0.9402 -0.3398 0.3166 0.3295 0.8895 0.9483 -0.0864 -0.3055 -0.004 -0.0029 0.0069 0.288 0.21 -0.498 0.103 0.075 -0.178 0.096 0.07 -0.166 22 O 17 -0.4647 0.8226 -0.3277 0.5323 0.5552 0.639 0.7076 0.1225 -0.6959 -0.0069 -0.005 0.0119 0.496 0.365 -0.861 0.177 0.13 -0.307 0.165 0.122 -0.287 23 O 17 0.5185 0.6496 0.556 -0.5463 -0.2485 0.7999 -0.6578 0.7185 -0.2261 -0.0014 1.0E-4 0.0013 0.098 -0.005 -0.092 0.035 -0.002 -0.033 0.033 -0.002 -0.031 24 O 17 0.1239 0.4969 0.8589 0.3624 0.7831 -0.5054 0.9238 -0.3739 0.0831 -7.0E-4 -5.0E-4 0.0013 0.052 0.039 -0.091 0.019 0.014 -0.032 0.017 0.013 -0.03 25 O 17 0.7474 -0.0345 0.6635 0.2732 0.9263 -0.2595 -0.6057 0.3752 0.7017 -0.0159 -0.0076 0.0235 1.147 0.55 -1.697 0.409 0.196 -0.606 0.383 0.183 -0.566 26 O 17 -0.6756 0.737 0.018 0.6851 0.6187 0.3846 -0.2723 -0.2721 0.9229 -0.0069 -0.0029 0.0098 0.5 0.208 -0.708 0.178 0.074 -0.253 0.167 0.069 -0.236 27 O 17 -0.6032 0.7554 0.2559 0.7841 0.503 0.3635 -0.1459 -0.42 0.8957 -0.0395 -0.0282 0.0677 2.857 2.043 -4.9 1.019 0.729 -1.749 0.953 0.682 -1.635 28 O 17 -0.2076 -0.5819 0.7863 -0.2111 0.8116 0.5448 0.9552 0.0529 0.2913 -0.0047 -0.002 0.0067 0.338 0.143 -0.482 0.121 0.051 -0.172 0.113 0.048 -0.161 29 O 17 -0.2528 0.9307 0.2645 0.9199 0.3159 -0.2324 0.2998 -0.1845 0.936 -0.0133 -0.0043 0.0177 -7.11 -2.321 9.431 -2.537 -0.828 3.365 -2.372 -0.774 3.146 30 H 1 -0.3221 0.9408 0.106 0.9259 0.2896 0.2426 -0.1976 -0.1763 0.9643 -0.0596 -0.0375 0.0971 -7.997 -5.028 13.025 -2.854 -1.794 4.648 -2.668 -1.677 4.345 31 C 13 0.972 0.2267 0.0613 -0.2298 0.972 0.0482 -0.0487 -0.0609 0.997 -0.405 -0.3747 0.7797 29.305 27.113 -56.418 10.457 9.674 -20.131 9.775 9.044 -18.819 32 O 17 0.9527 0.2595 0.1583 -0.2736 0.5051 0.8185 -0.1324 0.8231 -0.5522 -0.004 -0.0012 0.0052 0.292 0.086 -0.378 0.104 0.031 -0.135 0.097 0.029 -0.126 33 O 17 -0.2766 0.4757 0.835 0.6546 0.7294 -0.1987 0.7036 -0.4916 0.5132 -0.0042 -0.0011 0.0053 -2.249 -0.6 2.849 -0.803 -0.214 1.016 -0.75 -0.2 0.95 34 H 1 -5.68633762e-01 -1.16724263e+00 -2.03487615e-01 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 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 6 8 8 1 1 -0.000001308 -0.000002912 -0.000005439 -0.000009155 -0.000007218 0.000011173 0.000013179 -0.000007133 -0.000013472 -0.000004671 0.000014087 -0.000000860 0.000023382 -0.000022076 0.000028912 0.000011753 0.000008590 0.000037289 0.000025662 -0.000024586 -0.000010813 -0.000005059 -0.000000788 -0.000005042 0.000001445 -0.000007053 -0.000002461 0.000003306 -0.000013045 0.000003924 -0.000026005 0.000029643 0.000003417 -0.000004825 0.000011512 -0.000018900 -0.000003303 0.000003501 0.000000359 -0.000004107 0.000005763 -0.000015188 0.000002925 -0.000004180 -0.000012363 0.000004186 -0.000004688 -0.000000815 0.000005152 0.000006590 -0.000003532 -0.000001906 -0.000010620 -0.000005344 0.000001280 -0.000002956 -0.000001560 0.000001702 -0.000000830 0.000011036 0.000000390 0.000001697 0.000009142 0.000006243 0.000001722 0.000018261 0.000000721 0.000002817 0.000003756 -0.000000836 0.000004288 0.000000740 0.000000194 0.000004447 0.000001837 -0.000000218 0.000003273 0.000003830 0.000007668 -0.000005718 -0.000000859 -0.004492405 -0.006337485 -0.000338570 -0.000001890 0.000000349 -0.000003495 -0.000011701 0.000010436 -0.000009220 0.004474997 0.006335678 0.000324299 -0.000003666 0.000015774 -0.000003420 -0.000007167 0.000000366 -0.000008468 -0.000004283 0.000001000 -0.000003786 -0.000001682 -0.000010248 0.000005632 0.006337485 0.001072346 (Enter /apps/gaussian/g16c02/g16/l716.exe) 0.7532 0.7533 0.7532 0.7534 0.7532 0.7532 0.7531 0.7531 0.7531 0.7532 0.7528 0.7530 0.7531 0.7532 0.7532 0.7533 0.7532 0.7532 0.7532 0.7532 0.7532 open 1 1 1 -2226.78860308429 -2226.78860440054 -0.000001316254 -2226.78860283951 0.000001561028 -2226.78860443585 -0.000001596339 -2226.78860447942 -0.000000043568 -2226.78860448935 -0.000000009927 -2226.78860449330 -0.000000003950 -2226.78860449321 0.000000000085 -2226.78860449338 -0.000000000170 -2226.78860449343 -0.000000000055 -2226.78860449347 -0.000000000034 -2226.78860449 11 0.7532 1.871719562752e+03 -1.535255228978e+04 6.156336126639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761121640 LenY= 14759728060 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7532 (Enter /apps/gaussian/g16c02/g16/l716.exe) -0.0432 -5.035 -1.796 -1.679 0.1762 -0.6916 0.7004 0.0243 2.832 1.011 0.945 0.7098 0.5823 0.3964 -0.3364 0.6315 0.6986 0.1468 -0.6976 0.7013 0.9302 0.3385 0.142 -0.003 -0.0015 0.0045 0.105 0.053 -0.158 0.037 0.019 -0.056 0.035 0.018 -0.053 2 Mo 95 -0.5687 -0.1241 0.8132 0.7797 -0.3962 0.4848 0.262 0.9097 0.3221 -0.002 -0.0015 0.0036 0.071 0.053 -0.124 0.025 0.019 -0.044 0.024 0.018 -0.041 3 Mo 95 0.5472 -0.1189 0.8285 -0.0541 0.9828 0.1768 0.8353 0.1416 -0.5313 -0.0039 -0.0034 0.0073 0.137 0.118 -0.256 0.049 0.042 -0.091 0.046 0.04 -0.085 4 Mo 95 -0.1595 -0.1924 0.9683 0.8858 0.4051 0.2264 -0.4358 0.8938 0.1058 -0.0019 -0.0017 0.0036 0.067 0.06 -0.127 0.024 0.022 -0.045 0.022 0.02 -0.042 5 Mo 95 0.1551 -0.0683 0.9855 0.2137 0.9763 0.0341 0.9645 -0.2053 -0.166 -0.0249 0.0104 0.0145 0.871 -0.364 -0.507 0.311 -0.13 -0.181 0.291 -0.121 -0.169 6 Mo 95 0.0403 -0.4499 0.8922 -0.205 0.8702 0.4481 0.9779 0.2009 0.0572 -0.2067 -0.2031 0.4098 14.96 14.695 -29.655 5.338 5.243 -10.582 4.99 4.902 -9.892 7 O 17 0.0361 0.9987 -0.0354 0.875 -0.0144 0.484 -0.4828 0.0484 0.8744 -0.0067 -0.0046 0.0113 0.485 0.333 -0.819 0.173 0.119 -0.292 0.162 0.111 -0.273 8 O 17 0.1675 0.7051 -0.689 0.7072 0.401 0.5823 0.6869 -0.5848 -0.4315 -0.0051 -0.0011 0.0062 0.37 0.079 -0.448 0.132 0.028 -0.16 0.123 0.026 -0.15 9 O 17 0.806 0.5167 -0.2888 0.3499 -0.0225 0.9365 -0.4774 0.8559 0.1989 -0.0111 -0.0069 0.0181 0.806 0.503 -1.309 0.288 0.179 -0.467 0.269 0.168 -0.436 10 O 17 0.8277 -0.1654 0.5362 -0.5288 0.0896 0.844 0.1877 0.9821 0.0133 -0.0083 -0.0059 0.0142 0.601 0.426 -1.027 0.214 0.152 -0.366 0.2 0.142 -0.342 11 O 17 -0.5722 0.351 0.7412 0.8122 0.1174 0.5714 0.1136 0.929 -0.3523 -0.0233 -0.0186 0.0419 1.686 1.344 -3.031 0.602 0.48 -1.081 0.563 0.448 -1.011 12 O 17 0.5036 0.2234 0.8345 0.2879 0.8674 -0.4059 0.8145 -0.4447 -0.3725 -0.0031 -7.0E-4 0.0038 0.221 0.053 -0.273 0.079 0.019 -0.098 0.074 0.018 -0.091 13 O 17 0.684 0.7113 -0.1615 -0.0846 0.2973 0.951 0.7245 -0.6369 0.2635 -0.0014 -8.0E-4 0.0022 0.102 0.055 -0.157 0.037 0.02 -0.056 0.034 0.018 -0.052 14 O 17 0.1076 0.9934 -0.0396 0.9509 -0.0912 0.2957 -0.2902 0.0695 0.9544 -0.0437 -0.0427 0.0863 3.16 3.087 -6.247 1.127 1.102 -2.229 1.054 1.03 -2.084 15 O 17 -0.544 -0.5789 0.6074 0.5648 0.2827 0.7753 -0.6205 0.7648 0.1732 -0.0109 -0.007 0.0178 0.786 0.505 -1.291 0.28 0.18 -0.461 0.262 0.168 -0.431 16 O 17 0.8146 -0.0158 -0.5798 0.2101 0.9397 0.2697 0.5406 -0.3415 0.7688 -0.0357 -0.009 0.0447 2.582 0.652 -3.234 0.921 0.233 -1.154 0.861 0.218 -1.079 17 O 17 0.9692 -0.0787 -0.2333 0.0767 0.9969 -0.0177 0.234 -7.0E-4 0.9722 -0.0386 0.0016 0.0369 2.792 -0.118 -2.674 0.996 -0.042 -0.954 0.931 -0.039 -0.892 18 O 17 0.1055 0.7905 -0.6033 0.8082 0.2854 0.5151 -0.5794 0.542 0.6088 -0.0026 -0.0023 0.0049 -1.378 -1.227 2.605 -0.492 -0.438 0.93 -0.46 -0.409 0.869 19 H 1 0.8312 0.4059 0.38 -0.556 0.612 0.5624 -0.0043 -0.6788 0.7344 -0.0058 -0.0024 0.0082 -3.092 -1.292 4.385 -1.103 -0.461 1.565 -1.032 -0.431 1.463 20 H 1 0.2246 0.3976 0.8896 0.3697 0.8099 -0.4553 0.9016 -0.4312 -0.0349 -0.0011 -0.0011 0.0022 0.039 0.037 -0.076 0.014 0.013 -0.027 0.013 0.012 -0.025 21 Mo 95 0.0724 0.9843 -0.1607 0.412 0.1172 0.9036 0.9083 -0.1316 -0.397 -0.0034 -0.0022 0.0056 0.244 0.158 -0.402 0.087 0.056 -0.144 0.082 0.053 -0.134 22 O 17 -0.4484 0.8525 -0.2688 0.5657 0.5034 0.6531 -0.6921 -0.1408 0.7079 -0.0082 -0.0064 0.0147 0.596 0.465 -1.061 0.213 0.166 -0.379 0.199 0.155 -0.354 23 O 17 0.5358 0.6956 0.4786 -0.3895 -0.2994 0.871 0.7491 -0.6531 0.1105 -0.0012 1.0E-4 0.0011 0.089 -0.006 -0.083 0.032 -0.002 -0.03 0.03 -0.002 -0.028 24 O 17 0.1497 0.538 0.8295 0.3495 0.756 -0.5534 0.9249 -0.3727 0.0749 -7.0E-4 -5.0E-4 0.0012 0.049 0.039 -0.088 0.018 0.014 -0.031 0.016 0.013 -0.029 25 O 17 0.7797 -0.0748 0.6217 0.2735 0.9338 -0.2307 -0.5633 0.3499 0.7485 -0.015 -0.0084 0.0233 1.082 0.605 -1.687 0.386 0.216 -0.602 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5.44846 5.44904 5.44923 5.45077 5.45184 5.45267 5.45354 5.45558 5.45713 5.45849 5.46026 5.46208 5.46446 5.46540 5.46723 5.46849 5.46962 5.47088 5.47259 5.47531 5.47775 5.47828 5.48057 5.48244 5.48324 5.48713 5.48738 5.49254 5.49350 5.49718 5.49752 5.50460 5.50737 5.51104 5.51537 5.51830 5.52210 5.52492 5.53089 5.53619 5.54038 5.54293 5.54660 5.54820 5.54869 5.55381 5.55510 5.55803 5.56136 5.56881 5.57051 5.57296 5.57556 5.58058 5.58693 5.59009 5.59386 5.59941 5.60383 5.60486 5.61071 5.61343 5.61573 5.62122 5.62413 5.63109 5.63706 5.64298 5.64419 5.64915 5.65518 5.67303 5.67856 5.68995 5.69495 5.69818 5.69961 5.70624 5.71785 5.71995 5.72320 5.72760 5.73122 5.73366 5.73982 5.74330 5.74655 5.74906 5.75962 5.76342 5.79927 5.81094 5.81178 5.81805 5.82318 5.82838 5.83754 5.88401 5.92786 6.34168 6.41362 6.47247 6.48365 6.50183 6.50905 6.51626 6.51832 6.52146 6.52383 6.52802 6.53179 6.53598 6.54552 6.54940 6.55656 6.56108 6.56856 6.57200 6.57424 6.57857 6.58391 6.58647 6.58694 6.59343 6.60304 6.60923 6.61482 6.61987 6.62472 6.63095 6.63433 6.64792 6.65750 6.66125 6.66431 6.67071 6.67378 6.67599 6.68901 6.69079 6.69562 6.70328 6.70464 6.70901 6.72179 6.73062 6.73839 6.74495 6.74659 6.74794 6.75366 6.75865 6.76188 6.77275 6.78388 6.79040 6.80207 6.80974 6.81084 6.81655 6.81841 6.82772 6.84096 6.84356 6.84554 6.84976 6.85931 6.86594 6.86993 6.88113 6.88558 6.89448 6.90579 6.91380 6.92618 6.93437 6.94476 6.95561 6.96531 6.97273 6.98736 6.99177 7.01008 7.02715 7.03682 7.04812 7.10900 7.15306 7.16443 7.17773 7.18977 7.20004 7.21339 7.21925 7.22767 7.25122 7.25620 7.27477 7.27822 7.28770 7.29062 7.29340 7.30033 7.30094 7.30661 7.30821 7.30976 7.31791 7.32279 7.33790 7.35746 7.39199 7.43579 7.45491 7.46235 7.50515 23.01406 25.26033 25.27607 25.34719 25.35922 25.42721 25.43661 29.24693 30.87492 33.85632 43.94922 43.95895 43.96739 43.99610 44.02373 44.04078 44.06765 44.10502 44.12335 44.13989 44.14963 44.15615 44.16458 44.17460 44.19102 44.20296 44.21067 44.22729 44.24352 44.25594 44.27244 44.35807 52.59928 85.18045 85.19111 85.21305 85.21658 85.24053 85.26368 284.86894 2-A. -3.77117269e-01 -1.23079768e+00 -2.42732261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9585 -3.1284 -0.6170 3.3296 -452.5222 -366.2800 -318.5320 1.8900 3.4391 -4.6590 -73.4108 12.8314 60.5794 1.8900 3.4391 -4.6590 -16.3400 -111.8728 -21.9085 2.9690 -42.8083 4.9736 -4.6828 -31.9425 9.3667 -35.9233 -20662.3676 -7643.9108 -2409.8443 63.9997 -39.7495 -78.6271 -57.9175 28.1216 -28.6824 -4241.5486 -3551.5122 -1628.1076 93.0609 17.3119 14.6207 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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) 0 2-A -2226.7886045 0.753218 0. 0.750009 3.571E-9 1.569E-6 -54.3728325,9.5592565,44.813576,-3.899458,2.3563274,4.5766313 C01 [X(C1H5Mo6O22Pt1)] 0.425547 -1.2072557 0.2782853 0.000002857 0.000000128 -0.000000991 -0.000000214 -0.000000055 -0.000001052 -0.000000969 0.000000125 0.000000645 0.000001176 0.000001716 -0.000001556 0.000000670 -0.000000982 0.000002054 -0.000000185 -0.000001007 0.000000710 0.000002338 0.000002530 -0.000002690 -0.000000438 -0.000001766 -0.000001490 0.000000178 0.000001150 0.000000587 0.000000562 -0.000000630 -0.000000327 0.000000024 0.000001608 0.000000596 -0.000001357 -0.000002970 -0.000003040 -0.000001247 -0.000000550 0.000003464 -0.000000644 -0.000000070 0.000001506 0.000001152 0.000001242 -0.000001051 0.000001032 -0.000000180 -0.000002038 0.000001241 -0.000000447 -0.000004027 0.000000367 -0.000001774 -0.000002874 0.000000411 0.000001385 0.000000962 0.000000980 0.000001289 -0.000001435 -0.000000272 0.000000348 0.000001852 -0.000000840 0.000000549 0.000001369 0.000000714 0.000000486 -0.000001636 -0.000000070 0.000001668 0.000002408 -0.000000282 -0.000000044 0.000002330 0.000001083 0.000002447 0.000000039 0.000000429 -0.000000954 -0.000000638 -0.000001920 0.000003480 0.000000723 -0.000000087 0.000000535 0.000001821 -0.000001653 -0.000000516 -0.000000587 -0.000002633 -0.000005013 0.000001777 0.000000955 -0.000000374 -0.000000120 -0.000000392 0.000001602 0.000002563 -0.000001394 -0.000002846 0.000000906 -0.000001571 -0.000002108 -0.000000761 1134.7155000000002 AuxInfo=1/1/N:31,32;2;3;21;5;6;4;7;10;15;28;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;29;33;1/CRV:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OOO1HC3O1O1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s5;s28;s31;/rC:.1165,-1.0293,.1367;-4.6151,-.0838,.0096;-2.1921,2.121,-.9897;2.9602,-1.8962,-.9148;1.2345,2.5308,.3117;-2.1223,-2.2028,.6803;-2.2022,-.4212,-.7238;-6.0929,.2402,.7933;-2.2671,1.655,-2.6258;2.152,.1357,-.7331;-.484,1.8513,-.2968;-3.9164,-1.5237,.9904;.9071,4.0247,1.0306;2.9641,2.001,1.1446;1.1031,-1.9423,-1.7545;-5.0115,-.588,-1.5687;-2.2463,-3.3984,-.5233;-1.7095,-2.984,2.1382;1.9026,.5019,-1.5938;.7823,-2.8481,-1.838;4.2657,.8516,.4635;3.974,-1.0463,.4777;2.8355,-3.4775,-.2924;4.8424,1.3765,-1.0466;5.5571,1.0174,1.5645;3.983,-1.9529,-2.2678;-3.7728,1.616,-.0314;.637,1.1718,1.922;-2.3619,3.8109,-.9942;-2.2429,-.7187,-1.6431;-.4716,-.2923,1.8855;-1.6596,.0256,1.9895;1.872,2.8955,-1.228;1.4427,.8586,2.3512;.0616,-.7849,2.7233;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,10,15,23,26,28,13,33,7,17,18,27,22,11,14,12,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,17.1,18.1,20.1,21.1,23.1,24.1 Gaussian 16 GINC-C0123 RABBANI15 Checking optimization ES64L-G16RevC.02 99 C1[X(CH5Mo6O22Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:31,32;2;3;21;5;6;4;7;10;15;28;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;29;33;1/CRV:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OOO1HC3O1O1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s5;s28;s31;/rC:.1165,-1.0293,.1367;-4.6151,-.0838,.0096;-2.1921,2.121,-.9897;2.9602,-1.8962,-.9148;1.2345,2.5308,.3117;-2.1223,-2.2028,.6803;-2.2022,-.4212,-.7238;-6.0929,.2402,.7933;-2.2671,1.655,-2.6258;2.152,.1357,-.7331;-.484,1.8513,-.2968;-3.9164,-1.5237,.9904;.9071,4.0247,1.0306;2.9641,2.001,1.1446;1.1031,-1.9423,-1.7545;-5.0115,-.588,-1.5687;-2.2463,-3.3984,-.5233;-1.7095,-2.984,2.1382;1.9026,.5019,-1.5938;.7823,-2.8481,-1.838;4.2657,.8516,.4635;3.974,-1.0463,.4777;2.8355,-3.4775,-.2924;4.8424,1.3765,-1.0466;5.5571,1.0174,1.5645;3.983,-1.9529,-2.2678;-3.7728,1.616,-.0314;.637,1.1718,1.922;-2.3619,3.8109,-.9942;-2.2429,-.7187,-1.6431;-.4716,-.2923,1.8855;-1.6596,.0256,1.9895;1.872,2.8955,-1.228;1.4427,.8586,2.3512;.0616,-.7849,2.7233;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,10,15,23,26,28,13,33,7,17,18,27,22,11,14,12,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,17.1,18.1,20.1,21.1,23.1,24.1 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 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 16 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 10 14 15 21 21 21 28 28 31 31 6 15 31 8 12 16 27 9 11 27 29 10 15 22 23 26 11 13 14 28 33 7 12 17 18 30 32 19 21 20 22 24 25 31 34 32 35 2.5855 2.3203 1.9868 1.7038 1.8771 1.7037 1.8975 1.7028 1.863 1.9162 1.6983 2.1942 2.0386 1.9207 1.7039 1.6971 1.9455 1.6899 1.9915 2.1902 1.7058 2.2697 1.9432 1.701 1.7048 0.9671 2.8029 0.9681 1.8652 0.9646 1.9203 1.6995 1.7051 1.8368 0.9651 1.2342 1.1085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 10 15 15 15 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 6 30 4 3 2 5 1 1 4 14 14 14 22 22 24 4 2 5 1 1 32 7 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 10 11 12 14 15 15 15 21 21 21 21 21 21 22 27 28 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 13 14 28 33 14 28 33 28 33 33 7 12 17 18 12 17 18 17 18 18 30 32 32 19 5 6 21 4 20 20 22 24 25 24 25 25 21 3 34 32 35 35 31 111.1597 74.159 103.2032 106.297 102.9814 110.0985 122.2222 110.388 110.9855 111.8424 105.3908 122.1488 103.6927 100.4334 73.7128 74.0182 143.3376 108.5981 142.138 93.5993 102.7019 100.6299 105.9394 107.7163 105.7078 143.6104 76.8354 97.0354 103.0334 100.5401 105.5066 76.3699 96.3037 153.9228 62.8823 132.408 103.4963 100.2597 77.9901 96.3996 153.798 106.933 104.3134 107.496 110.3726 61.2803 167.7966 111.8125 151.1182 121.8946 128.118 92.447 107.3759 111.0923 120.0211 111.7727 103.4594 111.3074 101.9104 106.6644 120.8065 127.8149 107.4926 117.0377 110.9781 120.9131 93.6547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 15 15 1 1 31 31 6 6 -1 -2 185.3187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1403 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 15 15 15 15 31 31 31 31 6 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 15 22 23 26 10 10 22 22 23 23 26 26 10 15 23 26 13 14 28 33 11 13 28 33 11 13 14 33 1 1 12 12 17 17 18 18 1 7 17 18 6 30 5 5 5 14 24 25 1 35 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 14 14 14 21 21 21 31 31 6 6 6 6 6 6 6 6 15 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 14 14 14 14 28 28 28 28 7 7 7 7 7 7 7 7 12 12 12 12 32 32 21 21 21 22 22 22 32 32 7 12 17 18 7 12 17 18 4 20 32 35 6 6 6 3 3 3 5 5 5 2 2 2 19 19 19 19 1 20 1 20 1 20 1 20 21 21 21 21 3 3 3 3 21 21 21 21 34 34 34 34 30 32 30 32 30 32 30 32 2 2 2 2 31 31 22 24 25 4 4 4 7 7 -88.9066 -127.2436 1.4299 112.3855 97.9532 59.6161 -171.7104 -60.7548 -138.4286 -25.4246 -44.5851 99.8445 -172.7419 74.131 -57.869 -169.7936 75.2226 -56.6586 105.6165 -119.0082 -7.0908 49.9261 -85.1156 161.3055 -56.783 143.2912 -130.3444 41.4601 -53.0475 -162.7331 -20.5257 -130.2113 91.9353 -17.7503 -158.9942 91.3202 -29.6405 -62.106 -172.3179 75.6207 34.2276 175.1669 131.6607 -74.1052 63.2644 -155.2456 106.8759 -47.6883 153.5634 -102.5918 -1.5853 74.6197 99.3024 -70.8948 -108.6181 81.1848 -2.6097 -172.8069 153.3255 -16.8717 38.2918 3.9273 -89.1884 157.1076 79.9143 30.8829 -75.1382 57.9179 172.3181 83.2663 -49.9857 -163.3669 -6.6533 -147.3758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02461 0.00048 0.00075 0.00201 0.00327 0.00376 0.00395 0.00476 0.00613 0.00692 0.00721 0.00905 0.01010 0.01230 0.01258 0.01504 0.01835 0.02129 0.02521 0.02634 0.02861 0.03017 0.03153 0.03562 0.03879 0.04084 0.04428 0.04474 0.04958 0.05139 0.05219 0.06100 0.06226 0.06596 0.07145 0.07492 0.07965 0.08164 0.08819 0.09027 0.09274 0.09500 0.10132 0.10295 0.10674 0.11095 0.11284 0.11419 0.11852 0.12268 0.12529 0.13300 0.13531 0.13931 0.14202 0.14405 0.15169 0.15289 0.16141 0.16457 0.16787 0.17171 0.17350 0.17763 0.18020 0.18772 0.18872 0.19654 0.20938 0.22481 0.24573 0.25509 0.26790 0.27629 0.28142 0.29205 0.30207 0.40547 0.43572 0.43961 0.44332 0.44603 0.45021 0.45352 0.45723 0.50056 0.50809 0.51520 0.51726 0.51834 0.52120 0.52539 0.52871 0.53450 0.54495 0.56401 0.62593 0.88225 1.56765 R34 D74 R20 D12 A67 1 0.76095 -0.29190 -0.25278 0.21100 -0.14467 A64 D11 D73 D20 D45 Angle between quadratic step and forces= 84.04 degrees. 1 2 0.00017258 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 4.88586 4.38466 3.75458 3.21970 3.54718 3.21947 3.58572 3.21783 3.52051 3.62117 3.20941 4.14646 3.85244 3.62961 3.21994 3.20706 3.67654 3.19342 3.76343 4.13885 3.22358 4.28916 3.67218 3.21447 3.22166 1.82751 5.29664 1.82936 3.52480 1.82277 3.62878 3.21161 3.22218 3.47102 1.82384 2.33239 2.09483 1.94010 1.29432 1.80124 1.85523 1.79736 1.92158 2.13318 1.92663 1.93706 1.95202 1.83942 2.13190 1.80978 1.75289 1.28653 1.29186 2.50171 1.89540 2.48078 1.63362 1.79249 1.75632 1.84899 1.88000 1.84495 2.50647 1.34103 1.69359 1.79827 1.75476 1.84144 1.33291 1.68082 2.68646 1.09750 2.31096 1.80635 1.74986 1.36118 1.68249 2.68428 1.86633 1.82061 1.87616 1.92637 1.06954 2.92860 1.95150 2.63751 2.12746 2.23608 1.61350 1.87406 1.93893 2.09476 1.95080 1.80571 1.94268 1.77867 1.86165 2.10847 2.23079 1.87610 2.04269 1.93693 2.11033 1.63458 3.23442 3.02187 -1.55171 -2.22082 0.02496 1.96150 1.70961 1.04050 -2.99691 -1.06037 -2.41603 -0.44374 -0.77816 1.74262 -3.01491 1.29383 -1.01000 -2.96346 1.31288 -0.98888 1.84336 -2.07708 -0.12376 0.87137 -1.48555 2.81531 -0.99105 2.50090 -2.27494 0.72361 -0.92585 -2.84023 -0.35824 -2.27262 1.60457 -0.30980 -2.77497 1.59384 -0.51732 -1.08395 -3.00752 1.31983 0.59738 3.05724 2.29791 -1.29338 1.10417 -2.70955 1.86534 -0.83232 2.68019 -1.79057 -0.02767 1.30236 1.73315 -1.23735 -1.89574 1.41694 -0.04555 -3.01605 2.67603 -0.29447 0.66832 0.06854 -1.55663 2.74204 1.39477 0.53901 -1.31141 1.01086 3.00752 1.45327 -0.87242 -2.85129 -0.11612 -2.57219 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00005 -0.00002 0.00002 -0.00002 -0.00005 -0.00010 0.00007 0.00009 0.00021 0.00002 0.00002 0.00003 0.00014 -0.00004 -0.00005 0.00003 0.00002 0.00010 0.00007 0.00003 0.00002 0.00008 0.00014 0.00009 0.00015 0.00004 0.00002 0.00003 -0.00012 -0.00011 -0.00011 -0.00011 0.00004 -0.00003 -0.00001 0.00004 0.00008 0.00022 0.00026 0.00017 0.00020 0.00017 0.00021 -0.00002 -0.00021 -0.00015 -0.00015 -0.00002 -0.00000 -0.00008 -0.00002 0.00002 0.00005 0.00010 0.00005 0.00013 0.00016 0.00019 0.00020 0.00014 -0.00008 0.00023 0.00001 0.00019 -0.00002 -0.00000 -0.00022 -0.00019 -0.00005 0.00001 0.00001 0.00017 0.00130 -0.00002 0.00003 0.00000 0.00004 -0.00000 0.00002 -0.00013 -0.00011 4.88588 4.38472 3.75457 3.21970 3.54716 3.21947 3.58571 3.21783 3.52049 3.62117 3.20941 4.14653 3.85240 3.62960 3.21994 3.20706 3.67653 3.19342 3.76340 4.13887 3.22358 4.28925 3.67219 3.21447 3.22166 1.82751 5.29643 1.82935 3.52482 1.82277 3.62879 3.21161 3.22218 3.47105 1.82384 2.33241 2.09483 1.94007 1.29424 1.80125 1.85524 1.79739 1.92155 2.13319 1.92661 1.93708 1.95202 1.83942 2.13186 1.80978 1.75291 1.28653 1.29184 2.50183 1.89529 2.48068 1.63362 1.79255 1.75633 1.84902 1.88000 1.84497 2.50644 1.34102 1.69357 1.79829 1.75471 1.84144 1.33292 1.68083 2.68651 1.09741 2.31097 1.80627 1.74994 1.36123 1.68241 2.68433 1.86628 1.82067 1.87616 1.92632 1.06945 2.92865 1.95152 2.63766 2.12747 2.23610 1.61350 1.87403 1.93893 2.09482 1.95079 1.80569 1.94268 1.77865 1.86164 2.10845 2.23082 1.87605 2.04268 1.93696 2.11031 1.63453 3.23432 3.02193 -1.55162 -2.22061 0.02498 1.96152 1.70963 1.04064 -2.99695 -1.06042 -2.41601 -0.44372 -0.77806 1.74268 -3.01489 1.29385 -1.00993 -2.96332 1.31297 -0.98873 1.84339 -2.07706 -0.12373 0.87125 -1.48566 2.81520 -0.99116 2.50095 -2.27497 0.72361 -0.92581 -2.84015 -0.35802 -2.27236 1.60474 -0.30960 -2.77480 1.59405 -0.51735 -1.08416 -3.00766 1.31968 0.59736 3.05724 2.29784 -1.29340 1.10420 -2.70950 1.86543 -0.83227 2.68031 -1.79041 -0.02748 1.30256 1.73329 -1.23743 -1.89552 1.41695 -0.04536 -3.01607 2.67603 -0.29468 0.66813 0.06849 -1.55663 2.74205 1.39494 0.54031 -1.31143 1.01089 3.00752 1.45331 -0.87242 -2.85127 -0.11625 -2.57230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000840 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.752974e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 10 14 15 21 21 21 28 28 31 31 6 15 31 8 12 16 27 9 11 27 29 10 15 22 23 26 11 13 14 28 33 7 12 17 18 30 32 19 21 20 22 24 25 31 34 32 35 2.5855 2.3203 1.9868 1.7038 1.8771 1.7037 1.8975 1.7028 1.863 1.9162 1.6983 2.1942 2.0386 1.9207 1.7039 1.6971 1.9455 1.6899 1.9915 2.1902 1.7058 2.2697 1.9432 1.701 1.7048 0.9671 2.8029 0.9681 1.8652 0.9646 1.9203 1.6995 1.7051 1.8368 0.9651 1.2342 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 10 15 15 15 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 6 30 4 3 2 5 1 1 4 14 14 14 22 22 24 4 2 5 1 1 32 7 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 10 11 12 14 15 15 15 21 21 21 21 21 21 22 27 28 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 13 14 28 33 14 28 33 28 33 33 7 12 17 18 12 17 18 17 18 18 30 32 32 19 5 6 21 4 20 20 22 24 25 24 25 25 21 3 34 32 35 35 31 111.1597 74.159 103.2032 106.297 102.9814 110.0985 122.2222 110.388 110.9855 111.8424 105.3908 122.1488 103.6927 100.4334 73.7128 74.0182 143.3376 108.5981 142.138 93.5993 102.7019 100.6299 105.9394 107.7163 105.7078 143.6104 76.8354 97.0354 103.0334 100.5401 105.5066 76.3699 96.3037 153.9228 62.8823 132.408 103.4963 100.2597 77.9901 96.3996 153.798 106.933 104.3134 107.496 110.3726 61.2803 167.7966 111.8125 151.1182 121.8946 128.118 92.447 107.3759 111.0923 120.0211 111.7727 103.4594 111.3074 101.9104 106.6644 120.8065 127.8149 107.4926 117.0377 110.9781 120.9131 93.6547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 15 1 31 6 -1 185.3187 -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 D71 D72 D73 15 15 15 15 31 31 31 31 6 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 15 22 23 26 10 10 22 22 23 23 26 26 10 15 23 26 13 14 28 33 11 13 28 33 11 13 14 33 1 1 12 12 17 17 18 18 1 7 17 18 6 30 5 5 5 14 24 25 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 14 14 14 21 21 21 31 6 6 6 6 6 6 6 6 15 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 14 14 14 14 28 28 28 28 7 7 7 7 7 7 7 7 12 12 12 12 32 32 21 21 21 22 22 22 32 7 12 17 18 7 12 17 18 4 20 32 35 6 6 6 3 3 3 5 5 5 2 2 2 19 19 19 19 1 20 1 20 1 20 1 20 21 21 21 21 3 3 3 3 21 21 21 21 34 34 34 34 30 32 30 32 30 32 30 32 2 2 2 2 31 31 22 24 25 4 4 4 7 -88.9066 -127.2436 1.4299 112.3855 97.9532 59.6161 -171.7104 -60.7548 -138.4286 -25.4246 -44.5851 99.8445 -172.7419 74.131 -57.869 -169.7936 75.2226 -56.6586 105.6165 -119.0082 -7.0908 49.9261 -85.1156 161.3055 -56.783 143.2912 -130.3444 41.4601 -53.0475 -162.7331 -20.5257 -130.2113 91.9353 -17.7503 -158.9942 91.3202 -29.6405 -62.106 -172.3179 75.6207 34.2276 175.1669 131.6607 -74.1052 63.2644 -155.2456 106.8759 -47.6883 153.5634 -102.5918 -1.5853 74.6197 99.3024 -70.8948 -108.6181 81.1848 -2.6097 -172.8069 153.3255 -16.8717 38.2918 3.9273 -89.1884 157.1076 79.9143 30.8829 -75.1382 57.9179 172.3181 83.2663 -49.9857 -163.3669 -6.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1180 A 1023 A 1023 1696 1180 146 145 5097.7079958998 35 35 35 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 4.826848 0.000000 4.064857 3.425059 0.000000 3.153332 7.843755 6.533715 0.000000 3.735657 6.414483 3.688245 4.907184 0.000000 2.585487 3.339775 4.635637 5.335701 5.814727 0.000000 2.546878 2.544393 2.556159 5.372351 4.647350 2.269727 0.000000 6.371754 1.703790 4.683246 9.457249 7.692157 4.663323 4.228053 0.000000 4.529712 3.934732 1.702803 6.546960 4.653707 5.082662 2.816483 5.322461 0.000000 2.501403 6.811306 4.783164 2.194211 2.769498 5.073036 4.389696 8.385640 5.041724 0.000000 2.974251 4.572184 1.862975 5.127113 1.945540 4.480414 2.880798 5.936641 2.939797 3.175205 0.000000 4.151818 1.877087 4.492018 7.145332 6.590280 1.943232 2.663136 2.808436 5.089316 6.523007 4.982867 0.000000 5.193030 6.958303 4.160658 6.561732 1.689883 6.934147 5.701985 7.961115 5.390782 4.448023 2.901900 7.352125 0.000000 4.278736 7.942278 5.581805 4.407797 1.991522 6.615068 6.004097 9.233272 6.457656 2.768503 3.740239 7.732351 2.887873 0.000000 2.320261 6.266148 5.287162 2.038624 4.929041 4.049600 3.781699 7.939599 5.005800 2.541952 4.362920 5.736312 6.587926 5.236196 0.000000 5.422148 1.703672 3.952605 8.104744 7.230182 4.001633 2.938348 2.726626 3.698677 7.248304 5.297782 2.936631 7.941293 8.813390 6.265574 0.000000 3.410430 4.108805 5.539398 5.432979 6.925974 1.701022 2.984261 5.456150 5.473393 5.646138 5.542238 2.931739 8.213530 7.686608 3.854169 4.078976 0.000000 3.340859 4.624410 6.006556 5.684187 6.512832 1.704830 3.873225 5.605247 6.672891 5.734827 5.550792 2.884554 7.562842 6.905100 4.914197 5.512347 2.746563 0.000000 2.920482 6.737546 4.444429 2.707436 2.862500 5.355952 4.296321 8.348304 4.447563 0.968053 3.032943 6.681441 4.504308 3.297433 2.576629 6.999506 5.794083 6.255130 0.000000 2.765999 6.339372 5.853140 2.549839 5.810233 3.898049 4.004828 7.983104 5.495240 3.464101 5.105210 5.641959 7.448527 6.096721 0.964570 6.224886 3.347178 4.694442 3.540788 0.000000 4.567377 8.941529 6.739953 3.339813 3.468616 7.084032 6.698077 10.381895 7.270967 2.532244 4.912946 8.536249 4.655152 1.865242 4.767361 9.605718 7.838565 7.295229 3.152665 5.578456 0.000000 3.872617 8.655593 7.085660 1.920705 4.508722 6.208363 6.322999 10.153697 7.475316 2.486552 5.373036 7.921484 5.952055 3.278809 3.745364 9.227024 6.725086 6.230129 3.313448 4.335439 1.920266 0.000000 3.683807 8.192670 7.556841 1.703917 6.247207 5.210616 5.908040 9.732196 7.604138 3.703528 6.278060 7.144983 7.858222 5.665224 2.737785 8.458923 5.087621 5.177670 4.289402 2.645811 4.621457 2.792819 0.000000 5.433431 9.627713 7.074015 3.777621 4.024227 8.018747 7.277538 11.147049 7.288088 2.979280 5.399794 9.448662 5.178220 2.952820 5.049539 10.061378 8.562890 8.490257 3.115595 5.912534 1.699513 2.991238 5.306343 0.000000 5.985638 10.349122 8.233588 4.623840 4.748133 8.374047 8.216620 11.701301 8.898485 4.201330 6.376048 9.825181 5.563346 2.804825 6.293965 11.139563 9.206049 8.315275 4.857606 7.022690 1.705104 2.818918 5.573096 2.730885 0.000000 4.645929 9.088933 7.507488 1.697104 5.857612 6.784451 6.556466 10.756593 7.225574 3.173323 6.189541 8.555776 7.488113 5.321208 2.925336 9.124348 6.628540 7.271954 3.287593 3.351268 3.924887 2.891296 2.746529 3.648875 5.097733 0.000000 4.706583 1.897482 1.916243 7.645108 5.101682 4.220572 2.663866 2.820601 2.999924 6.147055 3.307855 3.304870 5.369491 6.849586 6.277303 2.958939 5.264616 5.488551 5.990968 6.628765 8.089901 8.207282 8.347439 8.678061 9.484244 8.825549 0.000000 2.881533 5.728765 4.169283 4.780878 2.190185 4.532521 4.195138 6.887184 5.417524 3.227728 2.577035 5.372855 3.001113 2.589851 4.840633 6.869340 5.931278 4.777449 3.796216 5.506228 3.923959 4.259318 5.599346 5.151658 4.935447 6.205943 4.843438 0.000000 5.554142 4.610098 1.698346 7.803901 4.034565 6.247006 4.243731 5.464874 2.705360 5.826689 2.802315 5.900223 3.851228 6.018022 6.758949 5.167246 7.225577 7.510536 5.430898 7.412170 7.403204 8.118032 8.979125 7.604647 8.778401 8.666067 2.781201 4.945893 0.000000 2.971706 2.960040 2.914325 5.384178 5.145176 2.759557 0.967075 4.655922 2.569146 4.568748 3.392795 3.222388 6.290574 6.502402 3.564520 2.772659 2.904331 4.440147 4.321736 3.704697 7.018996 6.576915 5.935117 7.412650 8.610641 6.377802 3.223101 4.957600 4.577312 0.000000 1.986839 4.553220 4.129334 4.710727 3.654776 2.797825 3.133757 5.751165 5.231435 3.731407 3.058976 3.766288 4.611747 4.196648 4.295603 5.712326 4.312829 2.973552 4.286368 4.687141 5.076676 4.723748 5.081875 6.294453 6.177593 6.312775 4.267761 1.836785 5.357394 3.971255 0.000000 2.774952 3.559061 3.681085 5.785369 4.179404 2.625598 2.802863 4.596813 4.932054 4.685433 3.153173 2.914038 4.847819 5.098569 5.052031 4.926724 4.287436 3.013681 5.075076 5.373170 6.174239 5.930655 6.138763 7.302009 7.296938 7.340204 3.328458 2.567697 4.870729 3.753656 1.234246 0.000000 4.510907 7.245028 4.144062 4.923675 1.705845 6.751911 5.277695 8.635686 4.541439 2.817805 2.740076 7.612889 2.703142 2.760813 4.926769 7.722259 7.554496 7.663373 2.421639 5.877848 3.573331 4.781842 6.512945 3.341225 4.990525 5.389303 5.910327 3.797157 4.337982 5.492456 5.034671 5.573244 0.000000 3.198010 6.562681 5.095815 4.534098 2.645591 4.987363 4.937528 7.719770 6.258381 3.246315 3.421867 6.020619 3.472039 2.252886 4.981711 7.688672 6.324090 4.974730 3.987698 5.632538 3.396017 3.680530 5.265942 4.834342 4.191886 5.974333 5.783717 0.965133 5.863630 5.659176 2.281631 3.232563 4.140470 0.000000 2.598732 5.452302 5.225943 4.782491 4.264491 3.309663 4.140011 6.530968 6.323692 4.142959 4.045755 4.401538 5.168484 4.321845 4.740806 6.648077 4.764163 2.883600 4.866479 5.057837 5.045787 4.518655 4.902938 6.460649 5.898434 6.453909 5.296685 2.191377 6.388607 4.937696 1.108536 2.039121 5.695243 2.178830 0.000000 CH5Mo6O22Pt(2-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:31,32;2;3;21;5;6;4;7;10;15;28;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;29;33;1/CRV:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OOO1HC3O1O1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s5;s28;s31;/rC:-.111,-1.051,-.1311;4.5792,.086,-.0395;2.0705,2.2201,.9003;-2.9171,-2.0002,.9498;-1.3705,2.4551,-.4064;2.1726,-2.1493,-.6446;2.1821,-.3263,.7075;6.0423,.446,-.8348;2.1651,1.8047,2.5489;-2.1909,.0563,.7084;.3741,1.8625,.2183;3.938,-1.4084,-.9773;-1.1035,3.9396,-1.1685;-3.078,1.8328,-1.2207;-1.0592,-1.9479,1.7873;4.9963,-.3564,1.552;2.345,-3.3039,.5926;1.7905,-2.9881,-2.0788;-1.9558,.4568,1.5578;-.7024,-2.8374,1.8962;-4.3323,.6525,-.5046;-3.9649,-1.2319,-.4648;-2.7297,-3.5925,.3729;-4.9285,1.1972,.9908;-5.6298,.7348,-1.6077;-3.9361,-2.0587,2.3056;3.6695,1.7512,-.0459;-.7201,1.0753,-1.978;2.1727,3.9148,.8559;2.2352,-.5953,1.6349;.4461,-.3417,-1.9014;1.6205,.0202,-2.0166;-2.0211,2.8382,1.1232;-1.5129,.7179,-2.3966;-.0674,-.8792,-2.7238;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,10,15,23,26,28,13,33,7,17,18,27,22,11,14,12,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,17.1,18.1,20.1,21.1,23.1,24.1 0.1060334 0.0481370 0.0380001 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= 1154 1153 1153 1153 1154 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -2226.78860449342 -2226.78860449 1 0.7532 1.871719576185e+03 -1.535255231596e+04 6.156336139384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761121640 LenY= 14759728060 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7532 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10802 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= 700000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.55D-13 1.00D-09 XBig12= 2.42D+03 1.57D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.55D-13 1.00D-09 XBig12= 2.63D+03 1.01D+01. 105 vectors produced by pass 2 Test12= 2.55D-13 1.00D-09 XBig12= 5.32D+01 4.47D-01. 105 vectors produced by pass 3 Test12= 2.55D-13 1.00D-09 XBig12= 1.58D+00 7.76D-02. 105 vectors produced by pass 4 Test12= 2.55D-13 1.00D-09 XBig12= 2.59D-02 1.16D-02. 105 vectors produced by pass 5 Test12= 2.55D-13 1.00D-09 XBig12= 3.86D-04 1.23D-03. 105 vectors produced by pass 6 Test12= 2.55D-13 1.00D-09 XBig12= 4.30D-06 9.56D-05. 99 vectors produced by pass 7 Test12= 2.55D-13 1.00D-09 XBig12= 4.88D-08 7.55D-06. 39 vectors produced by pass 8 Test12= 2.55D-13 1.00D-09 XBig12= 4.07D-10 6.89D-07. 11 vectors produced by pass 9 Test12= 2.55D-13 1.00D-09 XBig12= 3.61D-12 6.62D-08. 3 vectors produced by pass 10 Test12= 2.55D-13 1.00D-09 XBig12= 3.73D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 887 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.080 -6.712 362.486 0.109 -9.400 295.241 978.216 -24.622 855.460 -61.861 -57.648 956.836 -0.0432 -5.035 -1.796 -1.679 0.1763 -0.6916 0.7004 0.0243 2.832 1.011 0.945 0.7098 0.5823 0.3964 -0.3364 0.6315 0.6986 0.1468 -0.6976 0.7013 0.9302 0.3385 0.142 -0.003 -0.0015 0.0045 0.105 0.053 -0.158 0.037 0.019 -0.056 0.035 0.018 -0.053 2 Mo 95 -0.5687 -0.1241 0.8132 0.7797 -0.3962 0.4848 0.262 0.9097 0.3221 -0.002 -0.0015 0.0036 0.071 0.053 -0.124 0.025 0.019 -0.044 0.024 0.018 -0.041 3 Mo 95 0.5472 -0.1189 0.8285 -0.0541 0.9828 0.1768 0.8353 0.1416 -0.5313 -0.0039 -0.0034 0.0073 0.137 0.118 -0.256 0.049 0.042 -0.091 0.046 0.04 -0.085 4 Mo 95 -0.1595 -0.1924 0.9683 0.8858 0.4051 0.2264 -0.4358 0.8938 0.1058 -0.0019 -0.0017 0.0036 0.067 0.06 -0.127 0.024 0.022 -0.045 0.022 0.02 -0.042 5 Mo 95 0.1551 -0.0684 0.9855 0.2137 0.9763 0.0341 0.9645 -0.2053 -0.166 -0.0249 0.0104 0.0145 0.871 -0.364 -0.507 0.311 -0.13 -0.181 0.291 -0.121 -0.169 6 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0.069794 65 0.107122e+01 0.029880 0.068801 66 0.106772e+01 0.028459 0.065528 67 0.105777e+01 0.024393 0.056167 0.200000e+01 0.301030 0.693147 0.153550e+10 9.186251 21.152124 0.623182e+08 7.794615 17.947763 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9586 -3.1285 -0.6169 3.3297 -452.5228 -366.2800 -318.5322 1.8901 3.4396 -4.6591 -73.4111 12.8317 60.5795 1.8901 3.4396 -4.6591 -16.3406 -111.8745 -21.9083 2.9685 -42.8090 4.9740 -4.6825 -31.9424 9.3664 -35.9233 -20662.3869 -7643.9125 -2409.8455 63.9974 -39.7399 -78.6241 -57.9184 28.1236 -28.6822 -4241.5497 -3551.5137 -1628.1086 93.0612 17.3129 14.6204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2226.7886045 0.753218 0. 0.750009 6.433E-9 1.558E-6 0.1340161 0.1731873 -2226.6154172 -2226.614473 -2226.7304392 -54.373076,9.5594403,44.8136357,-3.899508,2.3567387,4.5767095 C01 [X(C1H5Mo6O22Pt1)] 0.4255582 -1.2072963 0.2782761 0.0748344 -0.2016826 0.1169811 -0.1369094 0.2212288 -0.0281947 -0.2874971 0.026956 0.326038 3.4185722 -0.0616924 -0.1543859 -0.1938279 2.6337528 -0.3570986 0.2174261 -0.1972256 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