Orca 6.0.1 RELEASE 1 2 3 4 5 11s6p1d 7s7p6d 11s6p2d 11s6p1d 4s1p 5s3p1d 6s4p3d 5s3p2d 5s3p1d 2s1p 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 C C C C C C C C C Rh C C C C F F F F B C C C C C C F F F F F C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 3 3 3 4 1 1 1 1 1 1 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Rh ECP Def2-ECP 9 Rh 1 1 Rh ECP Def2-ECP 9 Rh 1 633.0124288000002 AuxInfo=1/0/N:34,35,33,32,31,1,2,4,3,20,11,12,21,22,14,13,23,24,25,19,15,18,27,26,16,17,28,30,29;36,37,38,40,39,5,6,7,8,9;10/E:(13,14)(17,18)(23,24)(27,28);(1,2,3,4,5)(6,7,8,9,10);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;6.3,7.3,8.3,9.3,10.3;/rA:63nC3C3C3C3C3CCCCRhC3C3C3C3FFFFBC3C3C3C3C3C3FFFFFCCCC5CCCCCCHHHHHHHHHHHHHHHHH2HHHHHH/rB:s1;s2;s1;;s5;s5;s6;s7s8;s6s7s8s9;s2;s3;s12;s11s13;s11;s14;s13;s12;s3s4;s19;s20;s20;s21;s22;s23s24;s22;s21;s23;s25;s24;s4;s1;s31s32;s10s32;s31s34;s5;s6;s7;s9;s8;s35;s36;s36;s36;s38;s38;s38;s39;s39;s39;s40;s40;s40;s37;s37;s37;s10s34;s32;s33;s33;s34;s35;s31;/rC:-2.0351,.8127,1.7878;-1.9507,1.6045,.5667;-1.7429,.7211,-.5385;-1.9184,-.534,1.5548;2.1671,.362,.7135;2.9401,-.2905,1.7779;1.952,1.6868,1.0943;3.308,.6772,2.749;2.5634,1.8719,2.4151;1.1103,.3841,2.8672;-2.047,2.9587,.3773;-1.5783,1.2766,-1.7814;-1.6856,2.6676,-1.9868;-1.9258,3.5009,-.9136;-2.2212,3.8115,1.4017;-2.0084,4.8213,-1.0923;-1.5397,3.1798,-3.2118;-1.2808,.5369,-2.8618;-1.692,-.7523,.0615;-1.501,-2.0979,-.6973;-2.1367,-2.393,-1.9062;-.6948,-3.1119,-.175;-1.9625,-3.5967,-2.5749;-.4787,-4.3187,-.8216;-1.1223,-4.5616,-2.0304;-.0542,-2.9215,.9948;-3.0007,-1.5173,-2.4344;-2.6028,-3.8484,-3.7192;-.9417,-5.7217,-2.6594;.3311,-5.2463,-.3014;-2.0313,-1.2086,2.9019;-2.1052,1.0505,3.245;-2.9498,-.1991,3.6465;-.7189,.5647,3.9131;-.7004,-.9545,3.6715;1.8316,-.2853,-.5892;3.4141,-1.7061,1.7143;1.342,2.7855,.2959;2.6799,3.1952,3.0992;4.2675,.5078,3.88;.1759,-1.3263,3.0418;2.7157,-.3104,-1.2419;1.5078,-1.3215,-.4558;1.0388,.2481,-1.1192;2.1253,3.4321,-.125;.7489,2.3976,-.5352;.6965,3.4203,.9098;3.4831,3.7915,2.645;1.7521,3.7675,3.014;2.9078,3.077,4.1615;5.2872,.7817,3.5734;3.9972,1.1377,4.7318;4.2941,-.5272,4.2316;4.2918,-1.7929,1.0595;3.6963,-2.0776,2.7026;2.6405,-2.3681,1.3138;.6043,1.0345,4.2231;-2.4316,2.0279,3.6002;-2.984,-.3605,4.7309;-3.9667,-.1676,3.2433;-.8779,.7798,4.9779;-.6343,-1.5336,4.5986;-2.3416,-2.2557,2.9001;/R:/0/N:36,37,38,40,39,33,35,5,31,32,1,2,4,3,20,11,12,21,22,14,13,23,24,25,6,7,8,9,34,19,15,18,27,26,16,17,28,30,29,10,57/E:(2,3)(4,5)(18,19)(22,23)(25,26)(27,28)(33,34)(37,38)/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.5,40.6,41.2 Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 1557 IntName CpS_RhHR_re_sC33H56_18ts HFTyp RHF Charge 0 Mult 1 NEL 300 Dim 934 ENuc 5359.9386334295 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) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 1557 IntName CpS_RhHR_re_sC33H56_18ts HFTyp RHF Charge 0 Mult 1 NEL 300 Dim 934 ENuc 5364.2849303984 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) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 6 6 6 6 6 6 6 6 6 45 6 6 6 6 9 9 9 9 5 6 6 6 6 6 6 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 633.0124288000002 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0 1 OPTTS FREQ r2scan-3c pal nprocs 20 maxcore 3000 geom inhess read inhessname "CpS_RhHR_re_sC33H56_18freq.hess" 633.0124288000002 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1.0365 1.0030 3.6651 3.4097 3.6799 3.6793 3.6609 3.7027 3.6323 1.0082 1.0284 1.0345 1.0455 1.0327 3.1636 3.2861 3.7693 3.8779 3.9830 3.6539 3.6925 3.6631 3.7062 3.8146 0.9744 0.9562 0.9560 0.9592 0.9566 0.9688 0.9526 0.9569 0.9609 0.9643 0.9558 0.9638 0.9650 0.9559 0.9649 0.9612 1.0204 0.9576 0.9587 0.9533 0.9436 0.9459 0.9619 3.5029 3.3299 3.6084 3.7295 3.2322 3.2788 3.5634 3.8791 3.0737 4.0127 3.5221 3.4342 3.6404 3.6541 1.0117 1.0341 1.0365 1.0030 3.6651 3.4097 3.6799 3.6793 3.6609 3.7027 3.6323 1.0082 1.0284 1.0345 1.0455 1.0327 3.1636 3.2861 3.7693 3.8779 3.9830 3.6539 3.6925 3.6631 3.7062 3.8146 0.9744 0.9562 0.9560 0.9592 0.9566 0.9688 0.9526 0.9569 0.9609 0.9643 0.9558 0.9638 0.9650 0.9559 0.9649 0.9612 1.0204 0.9576 0.9587 0.9533 0.9436 0.9459 0.9619 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 0.0000 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 1.0060 1.6209 0.9455 1.1529 -0.1246 1.2844 -0.1021 1.3741 0.1162 1.0410 1.1944 0.8277 0.8927 1.3845 0.1833 0.7700 1.1946 0.3878 0.8098 0.1654 0.8919 0.4286 0.7629 1.0580 0.4892 0.8351 0.3638 0.8097 0.6309 0.3045 0.1822 0.5854 1.1933 0.9781 1.1432 0.8725 1.3522 0.9840 0.9545 0.8876 1.3229 1.3086 1.2910 0.9006 1.2984 0.8467 1.2756 0.9865 1.2701 0.9960 0.9523 0.8121 0.9028 0.8731 0.7972 0.9422 0.9087 0.9904 0.9657 0.9958 0.3127 0.9440 0.7479 0.9529 0.9836 0.9750 0.9868 0.9829 0.9732 0.9827 0.9849 0.9829 0.9697 0.9765 0.9848 0.9768 0.9962 0.9705 0.9785 0 1 0 3 0 31 1 2 1 3 1 10 2 10 2 11 2 13 2 18 3 18 3 30 4 5 4 6 4 9 4 35 5 7 5 9 5 36 6 7 6 8 6 9 6 37 7 8 7 9 7 39 8 9 8 38 9 33 9 34 9 40 9 56 10 13 10 14 11 12 11 17 12 13 12 16 13 15 18 19 19 20 19 21 20 22 20 26 21 23 21 25 22 24 22 27 23 24 23 29 24 28 30 32 30 34 30 62 31 32 31 33 31 57 32 58 32 59 33 34 33 56 33 60 34 40 34 61 35 41 35 42 35 43 36 53 36 54 36 55 37 44 37 45 37 46 38 47 38 48 38 49 39 50 39 51 39 52 -0.038902228 -2152.654856505483 -45.823642347 46.633360012 0.809717665 -13.116486476 13.111241847 -0.005244629 -88.552369717 90.386315683 1.833945965 SCF 2.004751358 5.095672992 298.15 1.00 656.21 -2152.65485651 0.44786917 0.03493416 0.00141627 0.00141627 -2152.16922063 0.03776670 0.44786917 0.48563587 -2152.16922063 0.00094421 -2152.16827643 0.00000000 0.06183038 0.01796480 0.02153568 0.10133085 -2152.16827643 -0.10133085 -2152.26960728 0.38524923