Orca 6.1.x STABLE 1 2 3 4 11s6p2d 5s1p 8s7p6d1f 14s9p3d 5s3p2d 3s1p 6s4p3d1f 5s5p2d 0 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H C C H H H 1 2 2 1 1 2 1 2 2 1 1 2 2 3 4 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 2 1 2 2 1 1 2 2 2 1 Au ECP Def2-ECP 13 Au 1 1 Au ECP Def2-ECP 13 Au 1 432.1222109999999 AuxInfo=1/0/N:39,38,4,5,1,7,11,31,33,29,30,35,10,28;16,17,18,15;14/E:(8,9)(10,11);(1,2,3);/CRV:1.3,2.3,3.2,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:42nCHHC3C3HCHHC3CHHAuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHC3C3HHH/rB:s1;s1;s1;s4;s5;s5;s7;s7;s7;s1s10;s11;s11;s4;s14;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s10;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s39;s39;s38;/rC:-1.5638,-1.1107,.1456;-1.3929,-2.0218,-.4435;-2.6565,-.9368,.1268;-.8748,.1119,-.4398;-.8531,1.1679,.3927;-.3753,2.1241,.1574;-1.5142,1.0775,1.7704;-1.3856,1.99,2.3578;-2.6035,.9126,1.6355;-1.0037,-.1462,2.4199;-1.1175,-1.3701,1.5868;-.1468,-1.8921,1.5999;-1.8155,-2.0523,2.1073;-.0844,.1146,-2.3422;.8136,.1021,-4.5061;.3376,1.5379,-5.5212;2.6348,.0948,-4.5528;.3269,-1.3437,-5.5021;-.7682,-1.3741,-5.599;.7786,-1.2933,-6.5045;.6592,-2.265,-5.0016;-.7574,1.5758,-5.617;.7876,1.4701,-6.5233;.678,2.4631,-5.0336;3.0209,.9894,-4.0426;2.9962,.0867,-5.5923;3.0139,-.796,-4.0309;-.4323,-.1731,3.7226;.0404,-1.3919,4.2821;-.3334,1.0014,4.5184;.5714,-1.4265,5.5531;-.013,-2.3193,3.7103;.2027,.9596,5.7878;-.6825,1.9593,4.1328;.6691,-.2546,6.3324;.9293,-2.3728,5.9653;.259,1.882,6.3683;1.256,-.3541,7.6774;1.4703,.6683,8.5139;1.2194,1.7036,8.2651;1.9181,.4945,9.496;1.5382,-1.3656,7.9876;/R:/0/N:39,16,17,18,38,31,33,29,30,7,11,5,1,35,28,10,4,14,15/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.2,19.4 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1226 RIJ-COSX (HFX calculated with COS-X)) on IntName TSH7 HFTyp RHF Charge 1 Mult 1 NEL 158 Dim 616 ENuc 1556.1219883779 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1226 RIJ-COSX (HFX calculated with COS-X)) on IntName TSH7 HFTyp RHF Charge 1 Mult 1 NEL 158 Dim 616 ENuc 1549.5857123179 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 optts freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf pal nprocs 8 end %maxcore 8000 %basis NewGTO Au "def2-TZVP" end newecp Au "def2-ECP" end end %geom calc_hess true trust 0.2 end %cpcm smd true smdsolvent "dichloromethane" end 6 1 1 6 6 1 6 1 1 6 6 1 1 79 15 6 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 6 6 1 1 1 432.1222109999999 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AuxInfo=1/0/N:39,38,4,5,1,7,11,31,33,29,30,35,10,28;16,17,18,15;14/E:(8,9)(10,11);(1,2,3);/CRV:1.3,2.3,3.2,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:42nCHHC3C3HCHHC3CHHAuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHC3C3HHH/rB:s1;s1;s1;s4;s5;s5;s7;s7;s7;s1s10;s11;s11;s4;s14;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s10;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s39;s39;s38;/rC:-.352,-1.2574,.2478;.0303,-2.1074,-.3188;-1.4254,-1.4363,.3878;-.1442,.0457,-.4974;-.1444,1.1486,.2583;-.0111,2.1371,-.1723;-.3932,1.1414,1.7479;.0668,2.005,2.2324;-1.4729,1.2501,1.9506;-.0063,-.102,2.4599;.344,-1.2576,1.6126;1.4277,-1.1253,1.4453;.2186,-2.2062,2.1296;.1101,.0582,-2.5415;.4031,.0603,-4.8325;.31,1.7018,-5.5972;2.0042,-.5959,-5.3752;-.8172,-.9272,-5.74;-1.8186,-.5408,-5.5401;-.6189,-.8849,-6.8137;-.7689,-1.9644,-5.4024;-.6692,2.1411,-5.3969;.4614,1.628,-6.6767;1.0776,2.3476,-5.1662;2.8074,.0048,-4.9439;2.0766,-.5707,-6.4652;2.1122,-1.6252,-5.0277;.0413,-.1506,3.8744;.4981,-1.3047,4.554;-.3574,.9649,4.6558;.562,-1.3312,5.9268;.8188,-2.1769,4.0013;-.3128,.9227,6.0252;-.7164,1.8648,4.1746;.1512,-.2271,6.6888;.9254,-2.2175,6.4342;-.6317,1.7884,6.5912;.226,-.3241,8.1537;-.1895,.6069,9.0102;-.632,1.545,8.6928;-.0974,.4457,10.0789;.6537,-1.2475,8.5339;/R:/0/N:39,16,17,18,38,31,33,29,30,7,11,5,1,35,28,10,4,14,15/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.2,19.4 -1139.15906273917562 1556.12198837787741 -2695.19942828323155 -4677.64405265529422 1982.44462437206266 -0.07351720860439 -2183.87102705569487 1044.71196431651924 2.09040491699973 79.000067831974 79.000067831974 158.000135663947 -88.077190545727 -0.110283640 298.15 1.00 455.31 -1138.89454129 0.00094421 -1138.89359708 0.00000000 0.03121292 0.01690465 0.02101804 0.06913562 -1138.89359708 -0.06913562 -1138.96273270 0.30661368 -0.110374736 -0.110448676 -0.110496708 -0.110539438 -0.110586954 -0.110633740 -0.110676298 -0.110716549 -0.110761002 -0.110813305 -0.110822938 -0.110850423 -0.110868893 -0.110881113 -0.110899191 -0.110919837 -0.110932306 -0.110941993 -0.111004671 -0.111053782 -0.111105694 -0.111139057 -0.111080301 -0.111075307 -0.111061452 -0.111047632 -0.111051379 -0.111041257 -0.111044220 -0.111038479 -0.111035970 -0.111033868 -0.111036760 -0.111037805 -0.111036499 -0.111031284 -0.111034542 -0.111019001 -0.111006628 -0.110990820 -0.110975610 -0.110985431 -0.110983196 -0.110996069 -0.111008450 -0.110995410 -0.110997666 -0.110985140 -0.111007284 -0.111083202 -0.111054316 -0.111038373 -0.111028061 -0.111018101 -0.111007568 -0.110981916 -0.110973532 -0.110959316 -0.110953310 -0.110983754 -0.110976414 -0.110988994 -0.111013884 -0.110999076 -0.111002205 -0.111000348 -0.111002100 -0.110987276 -0.110978293 -0.110991274 -0.110990802 -0.110989368 -0.110990391 -0.110990209 -0.110990354 -0.110990332 Epsilon 8.9300 Refrac 1.4242 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C H Au P 1.8500 1.2000 2.1700 2.1200 Element-dependent radii Solvent: DICHLOROMETHANE Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Calculating surface done! ( 0.0s) Cavity surface points 3294 Cavity Volume 2177.3498 Cavity Surface-area 1266.4601 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2098.1904 -282.7775 -281.2918 -280.9008 -280.8599 -280.8456 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-0.241117 0.119344 -0.150288 0.175343 0.186954 0.151477 -0.237457 0.186157 0.172055 -0.006672 0.643045 -0.594103 -0.589078 -0.591029 0.173516 0.161150 0.172857 0.173138 0.161342 0.173005 0.173157 0.161014 0.172738 0.348690 -0.221996 -0.208274 -0.284745 0.150026 -0.298640 0.156809 0.537448 0.137606 0.136530 -0.266905 -0.212477 0.150496 0.151633 0.140670 0 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H C C H H H -0.223404 0.134987 0.140131 -0.421960 -0.220190 0.132809 -0.164254 0.164827 0.187607 0.109367 -0.161787 0.188825 0.150940 0.192236 0.622580 -0.440879 -0.441440 -0.441197 0.123367 0.117494 0.123250 0.123392 0.117557 0.123353 0.123313 0.117430 0.123122 -0.116873 -0.016201 -0.021148 -0.080537 0.158055 -0.073538 0.159519 -0.060826 0.154821 0.153582 -0.143661 -0.118945 0.125775 0.128598 0.149903 0 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H C C H H H 6.1559 0.8598 0.8770 6.2707 6.2411 0.8807 6.1503 0.8247 0.8130 5.8485 6.2375 0.8138 0.8279 19.0067 14.3570 6.5941 6.5891 6.5910 0.8265 0.8388 0.8271 0.8269 0.8387 0.8270 0.8268 0.8390 0.8273 5.6513 6.2220 6.2083 6.2847 0.8500 6.2986 0.8432 5.4626 0.8624 0.8635 6.2669 6.2125 0.8495 0.8484 0.8593 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 19.0000 15.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 -0.1559 0.1402 0.1230 -0.2707 -0.2411 0.1193 -0.1503 0.1753 0.1870 0.1515 -0.2375 0.1862 0.1721 -0.0067 0.6430 -0.5941 -0.5891 -0.5910 0.1735 0.1612 0.1729 0.1731 0.1613 0.1730 0.1732 0.1610 0.1727 0.3487 -0.2220 -0.2083 -0.2847 0.1500 -0.2986 0.1568 0.5374 0.1376 0.1365 -0.2669 -0.2125 0.1505 0.1516 0.1407 3.9390 0.9415 0.9655 3.7788 4.0340 0.9527 3.8257 0.9551 0.9506 3.6510 3.9406 0.9555 0.9516 1.6468 4.0055 3.8366 3.8373 3.8357 0.9552 0.9587 0.9556 0.9559 0.9588 0.9560 0.9553 0.9588 0.9556 3.5407 3.8312 3.8889 3.9075 0.9668 3.9337 0.9620 3.6392 0.9733 0.9758 3.9180 3.8939 0.9677 0.9689 0.9675 3.9390 0.9415 0.9655 3.7788 4.0340 0.9527 3.8257 0.9551 0.9506 3.6510 3.9406 0.9555 0.9516 1.6468 4.0055 3.8366 3.8373 3.8357 0.9552 0.9587 0.9556 0.9559 0.9588 0.9560 0.9553 0.9588 0.9556 3.5407 3.8312 3.8889 3.9075 0.9668 3.9337 0.9620 3.6392 0.9733 0.9758 3.9180 3.8939 0.9677 0.9689 0.9675 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9666 0.9468 0.9905 0.9733 1.9094 0.7826 0.9834 0.9775 0.9406 0.8671 1.0798 1.0953 1.1289 0.8788 0.9580 0.8204 1.0005 1.0011 0.9996 0.9507 0.9557 0.9506 0.9509 0.9551 0.9508 0.9509 0.9553 0.9506 1.2490 1.2015 1.4534 0.9792 1.5331 0.9766 1.2904 0.9971 1.2716 0.9761 0.9991 1.8766 0.9756 0.9570 0.9596 0 1 0 2 0 3 0 10 3 4 3 13 4 5 4 6 6 7 6 8 6 9 9 10 9 27 10 11 10 12 13 14 14 15 14 16 14 17 15 21 15 22 15 23 16 24 16 25 16 26 17 18 17 19 17 20 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38 37 41 38 39 38 40 -0.110990461 -1139.270172753972 2.344554682 -2.184694205 0.159860477 -9.387561793 9.067548523 -0.320013270 336.363047316 -332.444818779 3.918228537 SCF 3.934523953 10.000765115 298.15 1.00 455.31 -1139.27017275 0.35429000 0.01768746 0.00141627 0.00141627 -1138.89536275 0.02052000 0.35429000 0.37481000 -1138.89536275 0.00094421 -1138.89441854 0.00000000 0.03138375 0.01675824 0.02101804 0.06916004