Orca 6.1.x STABLE 1 2 3 4 5 8s7p6d1f 11s6p2d 5s1p 14s9p3d 11s6p2d 6s4p3d1f 5s3p2d 3s1p 5s5p2d 5s3p2d 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C C C H F F F F F F 1 2 2 2 2 3 2 3 3 2 4 2 2 3 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 2 3 2 2 2 3 5 5 5 5 5 5 1 Au ECP Def2-ECP 0 Au 1 1 Au ECP Def2-ECP 0 Au 1 546.1126301999998 AuxInfo=1/0/N:3,2,7,5,10,29,30,35,4,28,31,33,36,37,39,40,41,42,43,44;12,13,15,11;1/E:(6,7)(11,12)(13,14)(15,16,17,18,19,20);(1,2,3);/CRV:1.2,2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:44nAuC3C3C3CHCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3CCHFFFFFF/rB:;s1s2;;s2s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s36;s36;s36;s37;s37;s37;/rC:-.258,-2.8126,.0656;-.1835,-.581,2.0217;-.8863,-1.0859,1.0084;-1.2768,1.4383,1.8095;-.6509,.6678,2.8552;-1.3641,.3463,3.6133;-2.1017,-.3775,.4809;-2.9666,-1.0517,.3923;-1.8786,-.0033,-.5311;-2.5428,.8746,1.3571;.4598,-4.7591,-.957;1.8682,-4.5317,-2.086;1.014,-6.0299,.2217;.7826,-.9583,2.3441;-.8136,-5.5838,-1.9612;-1.1524,-4.9043,-2.7578;-.4097,-6.5032,-2.4131;-1.6749,-5.8383,-1.325;1.5877,-3.8334,-2.889;2.1657,-5.4958,-2.5274;2.718,-4.1073,-1.5302;1.8526,-5.6375,.8167;1.3388,-6.9353,-.3143;.1874,-6.2842,.9023;.22,1.13,3.31;-3.1445,1.5455,.735;-3.1232,.504,2.211;-.5835,2.4794,1.0746;-1.2973,3.3606,.2457;.8215,2.5879,1.1483;-.6195,4.3387,-.4808;-2.3852,3.3054,.187;1.4844,3.5308,.3792;1.3979,1.9065,1.7753;.7692,4.4218,-.4308;-1.4265,5.2965,-1.3279;2.9955,3.567,.3721;1.2977,5.1758,-1.0178;-.6495,6.1078,-2.0543;-2.2204,6.068,-.5678;-2.2262,4.6317,-2.1776;3.5094,3.0866,1.5131;3.4589,4.8135,.2086;3.4945,2.8245,-.6302;/R:/0/N:12,13,15,5,10,2,7,29,30,35,4,28,31,33,3,36,37,1,39,40,41,42,43,44,11/E:(1,2,3)(8,9)(13,14)(16,17)(19,20,21,22,23,24)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,25.4 A 1 4 3 99.7285 0.371967 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 1476 RIJ-COSX (HFX calculated with COS-X)) on IntName psminG24_IRC_311 HFTyp RHF Charge 1 Mult 1 NEL 208 Dim 736 ENuc 2587.6445222347 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 1476 RIJ-COSX (HFX calculated with COS-X)) on IntName psminG24_IRC_311 HFTyp RHF Charge 1 Mult 1 NEL 208 Dim 736 ENuc 2575.7280131034 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 opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf pal nprocs 12 end %maxcore 8000 %basis NewGTO Au "def2-TZVP" end newecp Au "def2-ECP" end end %cpcm smd true smdsolvent "dichloromethane" end 79 6 6 6 6 1 6 1 1 6 15 6 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 6 6 1 9 9 9 9 9 9 546.1126301999998 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1 1 geom constraints {A 3 4 1 99.72850629 C} end end 546.1126301999998 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-1736.11858886117921 2587.64452223471289 -4323.67634923544756 -7563.19377196879759 3239.51742273335003 -0.08248465292150 -3376.24930964701616 1640.13072078583673 2.05852452299007 103.999967514887 103.999967514887 207.999935029774 -130.427355189868 -0.117310233 -0.117449060 -0.117425491 -0.117363596 -0.117372736 -0.117315345 -0.117288209 -0.117326885 -0.117363789 -0.117396301 -0.117430570 -0.117428661 -0.117436599 -0.117460952 -0.117439854 -0.117421931 -0.117409467 -0.117397533 -0.117378682 -0.117365839 -0.117379188 -0.117399046 -0.117404348 -0.117406623 -0.117407049 -0.117407952 -0.117411954 -0.117414750 -0.117419729 -0.117434567 -0.117420447 -0.117421405 -0.117421889 -0.117419417 -0.117417863 -0.117415688 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 Au C H P F 2.1700 1.8500 1.2000 2.1200 1.7300 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 3581 Cavity Volume 2577.5612 Cavity Surface-area 1480.2532 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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40 41 42 43 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C C C H F F F F F F 0.219977 -0.158538 -0.386554 0.099226 -0.144523 0.158694 -0.191274 0.144269 0.149504 -0.141761 0.627488 -0.438861 -0.438730 0.145533 -0.438689 0.124132 0.118759 0.124170 0.124074 0.118716 0.124177 0.124108 0.118730 0.124129 0.149270 0.148711 0.162874 -0.086521 0.031579 0.027486 -0.097531 0.169548 -0.097824 0.165540 0.023727 -0.331636 -0.332093 0.170259 0.105764 0.097242 0.092010 0.103496 0.099188 0.092157 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C C C H F F F F F F 18.9644 6.2043 6.2279 5.7304 6.1695 0.8417 6.2065 0.8418 0.8387 6.2320 14.3546 6.5885 6.5882 0.8543 6.5939 0.8257 0.8363 0.8256 0.8256 0.8366 0.8256 0.8256 0.8365 0.8254 0.8411 0.8282 0.8262 5.5641 6.3836 6.4423 5.6309 0.8328 5.6112 0.8414 6.3529 5.5516 5.5521 0.8363 9.1982 9.2033 9.2011 9.1997 9.2021 9.2011 19.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 15.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 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 6.0000 6.0000 1.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 0.0356 -0.2043 -0.2279 0.2696 -0.1695 0.1583 -0.2065 0.1582 0.1613 -0.2320 0.6454 -0.5885 -0.5882 0.1457 -0.5939 0.1743 0.1637 0.1744 0.1744 0.1634 0.1744 0.1744 0.1635 0.1746 0.1589 0.1718 0.1738 0.4359 -0.3836 -0.4423 0.3691 0.1672 0.3888 0.1586 -0.3529 0.4484 0.4479 0.1637 -0.1982 -0.2033 -0.2011 -0.1997 -0.2021 -0.2011 1.6456 3.9857 3.7902 3.7437 3.8784 0.9604 3.9601 0.9476 0.9439 3.9452 4.0320 3.8388 3.8380 0.9514 3.8382 0.9554 0.9583 0.9554 0.9551 0.9584 0.9554 0.9553 0.9584 0.9550 0.9615 0.9566 0.9517 3.5227 3.9365 3.8880 3.7100 0.9830 3.6543 0.9869 3.8739 4.4264 4.4220 0.9838 1.1090 1.1003 1.0969 1.1056 1.1027 1.0958 1.6456 3.9857 3.7902 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25 9 26 10 11 10 12 10 14 11 18 11 19 11 20 12 21 12 22 12 23 14 15 14 16 14 17 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 35 38 35 39 35 40 36 41 36 42 36 43 -0.117416059 -1736.238634430784 33.548376423 -34.681067560 -1.132691137 366.196583892 -368.121898380 -1.925314487 -5.625332239 6.970589238 1.345256999 SCF 2.607593043 6.627974782 298.15 1.00 565.27 -1736.23863443 0.33089463 0.02421508 0.00141627 0.00141627 -1735.88069218 0.02704763 0.33089463 0.35794226 -1735.88069218 0.00094421 -1735.87974797 0.00000000 0.04549094 0.01773499 0.02132441 0.08455033 -1735.87974797 -0.08455033 -1735.96429830 0.27433613