Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-2.0023,.7486,.0693;-2.166,.8126,1.1477;-1.7318,-.9752,-.1653;-2.6198,-1.337,.3574;-.4114,-1.3857,.3879;.6817,-1.2712,-.3871;1.9964,-.6993,.0629;2.1999,-.9082,1.1186;2.8532,-1.037,-.5268;1.788,.8406,-.1331;1.8217,1.1045,-1.196;2.593,1.3913,.3606;.4257,1.2896,.4964;-.7656,1.2908,-.3587;.5169,-1.1905,-1.4662;-1.8291,-1.1354,-1.2398;.2194,.7417,1.4192;-.6589,1.6337,-1.3916;-2.8816,.998,-.5233;.5105,2.3554,.8054;-.3256,-1.4725,1.4702; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.440000 ScalLDAC 0.440000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_51 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.1604047667 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 1.953e-04 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.462 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 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114.2522 114.6494 115.2020 115.2360 115.4279 115.6850 116.3450 116.7396 117.2038 117.4593 117.7126 118.3898 118.4836 118.8003 119.0153 119.4491 119.5937 120.4309 120.9172 121.3007 122.2512 122.4446 122.8120 123.4650 124.0560 124.2066 124.5101 125.6003 126.3589 126.9692 127.2592 127.7850 128.2411 128.5285 130.4489 130.9964 131.5460 131.8603 132.2313 133.2761 133.7763 134.1222 134.3761 134.7913 135.4174 135.8117 135.9148 136.6071 136.8571 137.3009 137.7314 138.0054 139.1628 139.5998 140.0533 140.5008 142.4833 142.8498 144.2555 144.4032 145.2778 145.7877 146.3566 147.3429 147.5477 147.9592 148.2359 148.7117 148.9629 149.4825 149.9720 150.7421 151.2130 151.9593 153.6712 154.9928 156.0247 157.5673 158.1321 159.8567 162.8392 163.3237 164.1838 165.5559 167.0086 167.5421 168.1197 302.6207 307.4284 335.6406 342.3211 350.4671 357.9375 372.4538 382.0877 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.265304 0.200533 -0.235509 0.198801 -0.158905 -0.126110 -0.234652 0.157265 0.174009 -0.253158 0.157548 0.176830 -0.241676 0.096567 0.163339 0.189657 0.161415 0.237563 0.201638 0.212965 0.187184 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.132914 0.013818 0.176759 0.005557 0.022565 0.062117 0.072344 -0.004160 -0.002211 0.105512 -0.011335 -0.001319 0.078923 0.310779 -0.017271 -0.001501 0.006044 0.020171 0.005608 0.046932 -0.022247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2653 0.7995 6.2355 0.8012 6.1589 6.1261 6.2347 0.8427 0.8260 6.2532 0.8425 0.8232 6.2417 5.9034 0.8367 0.8103 0.8386 0.7624 0.7984 0.7870 0.8128 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2653 0.2005 -0.2355 0.1988 -0.1589 -0.1261 -0.2347 0.1573 0.1740 -0.2532 0.1575 0.1768 -0.2417 0.0966 0.1633 0.1897 0.1614 0.2376 0.2016 0.2130 0.1872 3.8820 0.9711 3.9015 0.9659 3.8148 3.8456 3.9020 0.9869 0.9777 3.8859 0.9841 0.9744 3.9100 3.5517 0.9838 0.9726 0.9960 0.9548 0.9738 0.9638 0.9802 3.6882 0.9391 3.7065 0.9338 3.5921 3.6238 3.7241 0.9537 0.9453 3.7015 0.9506 0.9417 3.7260 3.3770 0.9488 0.9402 0.9620 0.9249 0.9427 0.9290 0.9469 0.1938 0.0320 0.1950 0.0320 0.2228 0.2217 0.1779 0.0332 0.0324 0.1844 0.0336 0.0327 0.1840 0.1746 0.0350 0.0324 0.0341 0.0298 0.0311 0.0348 0.0333 0.9076 0.6519 1.1508 0.9245 0.9168 0.9769 0.1589 0.9239 1.6415 0.9126 0.9332 0.9244 0.9365 0.9375 0.8811 0.9362 0.9285 0.8708 1.0206 0.9162 0.8482 0.8941 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.014165489 -311.812646296531 0.21888 -1.11205 -0.89316 1.83229 -0.64611 1.18618 0.31390 -0.45307 -0.13917 1.49135 3.79071