Orca 5.0.3 RELEASE 1 2 8s4p2d 4s2p 4s2p2d 2s2p 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 1 1 1 1 2 2 2 2 2 2 2 2 2 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/CRV:4.3/rA:13nC3CCCHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;s2;/rC:0,0,-.201;.0506,1.4804,-.3836;-1.3074,-.6964,-.3836;1.2568,-.7841,-.3836;-1.5536,-.8275,-1.453;-2.134,-.1302,.0601;-1.2988,-1.6982,.06;1.4935,-.9318,-1.453;1.1798,-1.7829,.0602;2.1201,-.2756,.06;.0601,1.7593,-1.453;.9542,1.9132,.0602;-.8213,1.9738,.0602; 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 Hybrid DFT is turned on ScalHFX 0.693360 ScalDFX 0.306640 ScalDFC 0.666670 ScalLDAC 0.666670 Perturbative correction 0.333330 Density functional embedding theory OFF NL short-range parameter 12.300000 RI-approximation to the Coulomb term is turned on functions 881 RIJ-COSX (HFX calculated with COS-X)) on IntName r2SCAN-QIDH_DH-SVPD_tbu HFTyp UHF Charge 0 Mult 2 NEL 33 Dim 152 ENuc 125.4078845605 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 CNVSOSCF 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 CNVRico off MaxIter 100 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 TolErr 5.000e-07 Smallest eigenvalue 2.720e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 0 2 RKS RIJCOSX AutoAux TightSCF DEFGRID3 MaxCore 4000 pal nproc 4 method UseFinalGrid False method Functional R2SCAN ScalHFX = 0.69336 ScalDFX = 0.30664 ScalGGAC = 0.66667 ScalLDAC = 0.66667 ScalMP2C = 0.33333 scf MaxIter=100 mp2 RI true %basis NewGTO 1 S 3 1 13.010701000 0.19682158000e-01 2 1.9622572000 0.13796524000 3 0.44453796000 0.47831935000 S 1 1 0.4617867850E+00 0.1000000000E+01 P 1 1 0.80000000000 1.0000000 P 1 1 0.7913402419E-01 0.1000000000E+01 end 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/CRV:4.3/rA:13nC3CCCHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;s2;/rC:0,0,-.201;.0506,1.4804,-.3836;-1.3074,-.6964,-.3836;1.2568,-.7841,-.3836;-1.5536,-.8275,-1.453;-2.134,-.1302,.0601;-1.2988,-1.6982,.06;1.4935,-.9318,-1.453;1.1798,-1.7829,.0602;2.1201,-.2756,.06;.0601,1.7593,-1.453;.9542,1.9132,.0602;-.8213,1.9738,.0602; -157.23683060 125.40788456 -282.64471516 -458.27495009 175.63023494 -312.92282137 155.68599077 2.00996133 16.999999994080 15.999999568674 32.999999562754 -7.334171254582 -0.663202567740 -7.997373822322 0.758857 0.5 0.750000 0.008857 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 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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 -295.7629 -295.3887 -295.3887 -295.3871 -26.8534 -23.0763 -23.0762 -18.2376 -15.3917 -15.0114 -15.0114 -13.2974 -13.2972 -12.7100 -11.9702 -11.9701 -7.2792 1.8613 2.8854 2.8854 3.3390 3.6392 3.6392 3.9094 4.2591 4.2592 4.5495 4.9052 4.9054 5.3320 5.6831 5.6832 6.7498 6.8866 6.8867 7.4459 8.0900 8.2993 8.2995 8.9477 8.9479 9.5313 10.0810 10.0811 10.2810 10.2811 10.5911 10.8101 11.3916 11.3917 12.5687 14.0475 14.0476 15.6248 15.9149 15.9150 17.1157 18.5958 19.0765 19.0767 19.4806 19.5818 19.5823 21.0726 21.0727 21.1448 21.4525 21.4526 21.7185 21.7809 22.9518 22.9519 24.2386 24.9178 24.9179 27.0643 29.8051 29.8056 29.9596 31.3237 31.3241 32.2294 34.1614 34.1617 35.4717 39.7072 39.7076 39.9882 42.2458 42.2460 42.7473 45.1152 46.4964 46.4966 48.2115 48.5262 48.5262 49.6179 49.6183 53.3209 54.9402 54.9403 55.7495 56.1275 56.1277 59.2132 59.2134 59.3765 61.2403 61.2406 61.6494 64.4115 64.4121 65.4914 70.5230 70.8109 71.1129 71.1134 71.9156 71.9157 73.0465 74.8258 74.8261 75.3643 76.6463 76.6466 77.9337 77.9341 78.5277 80.1591 80.1595 80.7072 86.2136 86.2140 87.8449 89.7952 89.7955 91.9869 91.9871 92.9268 95.5098 100.6600 100.6605 120.1072 121.7757 121.7759 122.4643 122.4646 124.1450 125.3295 127.5423 127.5431 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 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 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 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 -295.4412 -295.4412 -295.4406 -295.1780 -26.0418 -23.0210 -23.0209 -17.3284 -14.8639 -14.8639 -14.3502 -13.0461 -13.0459 -12.6691 -11.8003 -11.8002 1.5986 2.0524 2.9439 2.9440 3.5946 3.6844 3.6844 4.0663 4.3153 4.3154 4.7768 5.0233 5.0234 5.3618 5.7380 5.7381 6.9251 6.9252 7.5008 7.5012 8.2230 8.3678 8.3681 9.0476 9.0480 9.7878 10.1181 10.1182 10.2958 10.2959 10.8570 11.3014 11.5575 11.5576 12.6015 14.3778 14.3779 15.9639 16.0115 16.0117 17.1401 18.6948 19.1146 19.1149 19.7184 19.7190 19.9499 21.1156 21.1158 21.2958 21.6267 21.6268 21.8091 23.0208 23.1147 23.1148 24.9055 25.1875 25.1876 27.9217 29.9116 29.9120 30.2916 31.5515 31.5518 32.2398 34.3552 34.3556 35.6466 39.9286 39.9290 40.0189 42.6509 42.6511 43.0099 45.6122 46.6882 46.6884 48.3358 48.6713 48.6714 49.7942 49.7946 53.6351 55.1171 55.1172 55.8320 56.2834 56.2836 59.3305 59.3306 59.6651 61.3465 61.3468 61.8127 64.5006 64.5012 65.5511 70.7934 70.9159 71.2826 71.2830 72.0608 72.0608 73.1788 74.9369 74.9372 75.5817 76.7593 76.7595 78.0206 78.0210 78.7941 80.2677 80.2681 80.7470 86.9551 86.9553 87.9156 89.8777 89.8780 92.0355 92.0357 92.9545 95.9388 100.8167 100.8171 120.4189 121.9746 121.9748 122.6097 122.6100 124.2548 125.4453 127.7328 127.7336 DOWN -0.0000000 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H -0.025564 -0.778654 -0.778102 -0.778161 0.264421 0.261144 0.261221 0.264419 0.261209 0.261125 0.264501 0.261216 0.261225 1.078272 -0.097804 -0.097806 -0.097816 0.047356 0.012188 0.012178 0.047358 0.012181 0.012179 0.047357 0.012180 0.012176 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 0.012549 0.200169 0.200182 0.200184 -0.057784 -0.073294 -0.073288 -0.057783 -0.073290 -0.073295 -0.057779 -0.073284 -0.073288 0.703894 0.038174 0.038173 0.038172 0.039547 0.010492 0.010490 0.039548 0.010495 0.010486 0.039548 0.010490 0.010490 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 6.0256 6.7787 6.7781 6.7782 0.7356 0.7389 0.7388 0.7356 0.7388 0.7389 0.7355 0.7388 0.7388 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 -0.0256 -0.7787 -0.7781 -0.7782 0.2644 0.2611 0.2612 0.2644 0.2612 0.2611 0.2645 0.2612 0.2612 3.4946 3.7615 3.7613 3.7615 0.9773 0.9846 0.9845 0.9773 0.9845 0.9847 0.9771 0.9845 0.9845 2.6654 3.7554 3.7552 3.7553 0.9749 0.9845 0.9843 0.9749 0.9843 0.9845 0.9748 0.9844 0.9843 0.8292 0.0062 0.0062 0.0062 0.0024 0.0001 0.0001 0.0024 0.0001 0.0001 0.0024 0.0001 0.0001 0.9147 0.9144 0.9146 0.9216 0.9554 0.9554 0.9216 0.9554 0.9554 0.9216 0.9554 0.9555 0 1 0 2 0 3 1 10 1 11 1 12 2 4 2 5 2 6 3 7 3 8 3 9 -157.459947019 -157.459947019088 -0.00010 0.00012 0.00002 -0.00003 0.00007 0.00004 -0.75519 0.66491 -0.09028 0.09028 0.22946