Orca 6.1.0 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H H 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 60.0535 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/rA:17nCCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s4;s4;s1;s1;s3;s3;s2;s2;s5;s5;s5;/rC:0,2.533,.3017;0,1.2718,-.5519;0,0,.2853;0,-1.2718,-.5519;0,-2.533,.3017;0,3.4339,-.3099;.8744,-1.2692,-1.2065;-.8744,-1.2692,-1.2065;.8796,2.5651,.9444;-.8796,2.5651,.9444;-.8751,0,.9418;.8751,0,.9418;-.8744,1.2692,-1.2065;.8744,1.2692,-1.2065;0,-3.4339,-.3099;.8796,-2.5651,.9444;-.8796,-2.5651,.9444; Method DFT(GTOs) Exchange WR2SCAN 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 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 1.000000 Range separation parameter mu (erf(mu*r12)/r12) 0.208600 NL short-range parameter 9.261200 RI-approximation to the Coulomb term is turned on functions 2395 RIJ-COSX (HFX calculated with COS-X)) on IntName rsx-r2SCAN_muOPT HFTyp UHF Charge 0 Mult 1 NEL 42 Dim 645 ENuc 185.6544606241 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH off 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 10000 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 0 1 UKS WR2SCAN RIJCOSX def2-qzvpp AutoAux TightSCF DEFGRID3 NoAutoStart pal nproc 4 scf MaxIter 10000 MaxCore 6000 method RangeSepEXX true RangeSepMu 0.2086 RangeSepScal 1.0000 ACM 0.0000,0.0000,1.0000 ScalLDAC 1.0000 60.0535 AuxInfo=1/0/N:1,5,2,4,3/E:(1,2)(3,4)/rA:17nCCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s4;s4;s1;s1;s3;s3;s2;s2;s5;s5;s5;/rC:0,2.533,.3017;0,1.2718,-.5519;0,0,.2853;0,-1.2718,-.5519;0,-2.533,.3017;0,3.4339,-.3099;.8744,-1.2692,-1.2065;-.8744,-1.2692,-1.2065;.8796,2.5651,.9444;-.8796,2.5651,.9444;-.8751,0,.9418;.8751,0,.9418;-.8744,1.2692,-1.2065;.8744,1.2692,-1.2065;0,-3.4339,-.3099;.8796,-2.5651,.9444;-.8796,-2.5651,.9444; -197.68439159877201 185.65446062405061 -383.33885145270267 -631.63611678560051 248.29726533289784 -394.21946484334330 196.53507324457127 2.00584790457615 20.999997410266 20.999997410266 41.999994820532 -25.496656590497 -1.277776657624 -26.774433248121 -0.000000 0.0 0.000000 -0.000000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -275.6883 -275.6883 -275.6253 -275.4743 -275.4743 -23.9045 -22.5020 -20.4380 -18.3256 -17.7156 -15.0659 -14.0060 -13.8043 -13.0547 -12.7086 -12.2025 -11.5548 -10.9890 -10.8290 -10.6002 -10.4962 2.0520 2.2617 2.4901 2.6480 3.0814 3.5615 3.8849 3.9383 4.1121 4.1160 4.4417 UP 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -275.6883 -275.6883 -275.6253 -275.4743 -275.4743 -23.9045 -22.5020 -20.4380 -18.3256 -17.7156 -15.0659 -14.0060 -13.8043 -13.0547 -12.7086 -12.2025 -11.5548 -10.9890 -10.8290 -10.6002 -10.4962 2.0520 2.2617 2.4901 2.6480 3.0814 3.5615 3.8849 3.9383 4.1121 4.1160 4.4417 DOWN -0.0000000 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H H -0.078153 -0.012296 0.022201 -0.012296 -0.078388 0.032671 0.008306 0.008307 0.017102 0.017075 -0.004130 -0.004082 0.008322 0.008307 0.032833 0.017108 0.017113 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H H 0.225657 0.078216 0.084641 0.078216 0.225657 -0.067017 -0.052681 -0.052681 -0.063411 -0.063411 -0.046994 -0.046994 -0.052681 -0.052681 -0.067017 -0.063411 -0.063411 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H H 6.0782 6.0123 5.9778 6.0123 6.0784 0.9673 0.9917 0.9917 0.9829 0.9829 1.0041 1.0041 0.9917 0.9917 0.9672 0.9829 0.9829 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0782 -0.0123 0.0222 -0.0123 -0.0784 0.0327 0.0083 0.0083 0.0171 0.0171 -0.0041 -0.0041 0.0083 0.0083 0.0328 0.0171 0.0171 3.9026 3.8731 3.8400 3.8731 3.9027 1.0097 0.9914 0.9914 1.0060 1.0060 0.9887 0.9887 0.9914 0.9913 1.0096 1.0060 1.0060 3.9026 3.8731 3.8400 3.8731 3.9027 1.0097 0.9914 0.9914 1.0060 1.0060 0.9887 0.9887 0.9914 0.9913 1.0096 1.0060 1.0060 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 0.9811 0.9742 0.9679 0.9679 0.9647 0.9549 0.9548 0.9646 0.9496 0.9496 0.9812 0.9549 0.9549 0.9742 0.9679 0.9679 0 1 0 5 0 8 0 9 1 2 1 12 1 13 2 3 2 10 2 11 3 4 3 6 3 7 4 14 4 15 4 16 -197.684391598772 0.000000000 -0.000000228 -0.000000228 -0.000000000 0.000000404 0.000000404 0.571273212 -0.607683888 -0.036410676 SCF 0.036410676 0.092548583