Orca 5.0.4 RELEASE 1 2 3 11s6p1d 11s6p2d 4s1p 5s3p1d 5s3p2d 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 63 64 65 66 67 C C C C C C C C C C C C C C C C O C O C O C C C C C C C O C O C O C H H H H H H H H H H H 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 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 432.29599999999976 AuxInfo=1/0/N:8,1,5,20,32,18,22,30,34,9,6,15,13,27,25,7,2,4,14,26,16,12,28,24,3,11,23,10,19,31,17,21,29,33/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)(21,22,23,24)(26,27)(29,30)(31,32,33,34)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:68nCC3C3C3CC3C3CC3CC3C3C3C3C3C3OCOCOCC3C3C3C3C3C3OCOCOCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s6;s7;s2s7;s3;s10;s11;s12;s13;s14;s11s15;s16;s17;s14;s19;s12;s21;s10;s23;s24;s25;s26;s23s27;s28;s29;s26;s31;s24;s33;s1;s1;s1;s5;s5;s5;s6;s8;s8;s8;s9;s10;s13;s15;s18;s18;s18;s20;s20;s20;s22;s22;s22;s25;s27;s30;s30;s30;s32;s32;s32;s34;s34;s34;/rC:-.5667,3.3863,.3225;-.6748,2.6702,-1.0004;-.6098,1.2636,-1.0873;-.7378,.6577,-2.349;-.6367,-.8297,-2.5724;-.9324,1.4616,-3.4768;-.9974,2.8478,-3.4048;-1.2177,3.6904,-4.6327;-.8577,3.4352,-2.1505;-.4406,.5047,.2348;-1.1617,-.8327,.338;-.5591,-2.0921,.3904;-1.3003,-3.2734,.5407;-2.6852,-3.1888,.6276;-3.3333,-1.9567,.5717;-2.566,-.8044,.4352;-3.1187,.442,.3816;-4.5351,.5516,.412;-3.5086,-4.2719,.7677;-2.9034,-5.5562,.8247;.7953,-2.1179,.235;1.4812,-3.3508,.384;.9609,.5431,.8278;2.1485,.5199,.0909;3.4098,.6111,.6959;3.4808,.7035,2.082;2.3267,.7062,2.861;1.0905,.6255,2.2254;-.0882,.6233,2.9169;-.0352,.7237,4.3334;4.6539,.7909,2.7814;5.8645,.7973,2.0379;2.011,.3638,-1.2524;3.1568,.4638,-2.0816;-1.4268,3.1616,.9672;-.5411,4.4686,.1698;.3332,3.097,.8762;-1.5301,-1.3582,-2.2217;.2217,-1.252,-2.0443;-.5226,-1.0376,-3.6409;-1.0257,.9781,-4.448;-1.1931,3.0824,-5.5416;-.4526,4.4697,-4.7248;-2.19,4.1962,-4.595;-.8992,4.5199,-2.0606;-1.0147,1.114,.9389;-.8002,-4.2301,.5667;-4.4126,-1.9371,.6444;-4.9948,.0155,-.4287;-4.7505,1.6179,.3213;-4.9491,.1743,1.3571;-2.3525,-5.7831,-.0987;-3.723,-6.2683,.9381;-2.2257,-5.6444,1.6853;2.5422,-3.1064,.2971;1.294,-3.8003,1.3687;1.2083,-4.0664,-.4045;4.3057,.5954,.0931;2.4302,.7757,3.9357;.5036,-.1251,4.7751;-1.0735,.7073,4.6699;.438,1.6623,4.6526;6.6673,.8742,2.7737;5.9142,1.6577,1.3562;5.9892,-.1308,1.4625;2.7839,.3856,-3.1052;3.8688,-.3522,-1.8917;3.6638,1.43,-1.9545; 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 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : 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 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1394 IntName C28H34O6_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 250 Dim 846 ENuc 3896.3179678133 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 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 Smallest eigenvalue 9.253e-06 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.402 sec 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 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : 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 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1394 IntName C28H34O6_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 250 Dim 846 ENuc 3896.5459280125 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 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 Smallest eigenvalue 9.224e-06 Time for diagonalization 0.209 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.394 sec 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 6 8 6 8 6 6 6 6 6 6 6 8 6 8 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 432.29599999999976 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0 1 Opt RIJCOSX r2scan-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 432.29599999999976 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432.29599999999976 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