Orca 5.0.4 RELEASE 1 2 11s6p1d 4s1p 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 C C C C C C C C C 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 228.2032999999999 AuxInfo=1/0/N:5,11,17,4,6,10,12,16,18,3,7,9,13,15,19,2,8,14,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35nCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s8s12;s1;s14;s15;s16;s17;s14s18;s1;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:-.0886,-.1632,.7707;-.7517,1.1886,.5462;-1.4595,1.4915,-.6174;-2.0113,2.7586,-.8021;-1.866,3.7374,.1765;-1.1643,3.4414,1.3446;-.6121,2.1778,1.5249;1.4103,-.1265,.5032;2.2293,-1.0711,1.1302;3.598,-1.1012,.8856;4.1711,-.1845,.0047;3.3639,.7595,-.6229;1.9923,.7898,-.3732;-.7832,-1.2858,.0125;-1.9656,-1.8214,.5323;-2.6532,-2.8221,-.1465;-2.1682,-3.3025,-1.3621;-.9916,-2.7754,-1.8869;-.3026,-1.7752,-1.2027;-.2067,-.3923,1.8394;-1.5842,.7327,-1.3853;-2.5593,2.978,-1.7145;-2.3005,4.723,.0342;-1.0505,4.1961,2.1182;-.0616,1.9511,2.4359;1.7839,-1.7903,1.8148;4.2202,-1.8386,1.3857;5.2405,-.2046,-.1859;3.801,1.4802,-1.309;1.3718,1.535,-.8637;-2.3484,-1.4475,1.48;-3.5672,-3.2311,.2757;-2.7021,-4.0858,-1.893;-.6034,-3.1451,-2.8322;.6194,-1.3765,-1.6178; 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 746 IntName C19H16_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 441 ENuc 1286.8645048962 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 2.942e-05 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.060 sec 6 6 6 6 6 6 6 6 6 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 1 228.2032999999999 AuxInfo=1/0/N:5,11,17,4,6,10,12,16,18,3,7,9,13,15,19,2,8,14,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35nCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s8s12;s1;s14;s15;s16;s17;s14s18;s1;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:-.0886,-.1632,.7707;-.7517,1.1886,.5462;-1.4595,1.4915,-.6174;-2.0113,2.7586,-.8021;-1.866,3.7374,.1765;-1.1643,3.4414,1.3446;-.6121,2.1778,1.5249;1.4103,-.1265,.5032;2.2293,-1.0711,1.1302;3.598,-1.1012,.8856;4.1711,-.1845,.0047;3.3639,.7595,-.6229;1.9923,.7898,-.3732;-.7832,-1.2858,.0125;-1.9656,-1.8214,.5324;-2.6532,-2.8221,-.1465;-2.1682,-3.3025,-1.3621;-.9916,-2.7754,-1.8869;-.3026,-1.7752,-1.2027;-.2067,-.3923,1.8394;-1.5842,.7327,-1.3853;-2.5593,2.978,-1.7145;-2.3005,4.723,.0342;-1.0505,4.1961,2.1182;-.0616,1.9511,2.4359;1.7839,-1.7903,1.8148;4.2202,-1.8386,1.3857;5.2405,-.2046,-.1859;3.801,1.4802,-1.309;1.3718,1.535,-.8637;-2.3484,-1.4475,1.48;-3.5672,-3.2311,.2757;-2.7021,-4.0858,-1.893;-.6034,-3.1451,-2.8322;.6194,-1.3765,-1.6178; 0 1 Freq RIJCOSX r2scan-3c CPCM(CH2Cl2) cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 20.53 22.86 39.81 59.66 60.18 80.37 213.19 231.77 233.12 271.83 298.72 300.21 406.41 407.06 409.90 471.38 500.09 500.45 618.05 618.28 630.92 635.39 635.67 670.85 708.96 709.09 709.95 742.50 763.69 763.88 832.16 854.44 854.80 855.61 878.07 878.94 929.12 929.39 929.75 980.36 980.46 980.74 997.08 997.16 997.63 1020.87 1021.80 1021.95 1049.42 1050.67 1050.69 1099.30 1099.71 1104.11 1174.92 1175.46 1176.08 1190.51 1196.56 1196.96 1198.94 1208.27 1209.75 1275.58 1276.73 1332.25 1354.39 1355.27 1355.80 1361.60 1362.76 1470.56 1476.74 1477.05 1517.59 1517.99 1518.39 1613.55 1617.95 1618.23 1630.83 1631.19 1637.45 3016.24 3152.11 3153.03 3154.78 3162.99 3163.14 3164.42 3170.63 3170.71 3171.50 3177.25 3177.34 3178.07 3186.72 3186.79 3187.76 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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Epsilon 9.0800 Refrac 1.4240 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C H 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1847 GEPOL Volume 2130.1702 GEPOL Surface-area 1073.4159 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! 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