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:-2.0032,.7325,.0703;-2.1716,.8033,1.148;-1.7373,-.9748,-.1686;-2.6222,-1.3542,.3478;-.4102,-1.3811,.3843;.6785,-1.2692,-.3931;1.9919,-.7037,.064;2.1922,-.9195,1.1189;2.8506,-1.0382,-.5253;1.7903,.8342,-.1289;1.8231,1.0977,-1.1919;2.597,1.3838,.3634;.4303,1.3103,.498;-.7624,1.2841,-.3496;.5154,-1.1882,-1.4724;-1.8286,-1.1387,-1.2436;.2359,.8188,1.454;-.6583,1.6374,-1.3796;-2.8774,.9962,-.5245;.5331,2.3953,.7258;-.3211,-1.462,1.4669; 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_54 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.0576405665 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 1.965e-04 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.075 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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114.0817 114.6680 115.0887 115.2273 115.3770 115.7068 116.3159 116.6530 117.1675 117.4901 117.6354 118.3607 118.4648 118.7848 119.1234 119.3841 119.6880 120.5555 120.8021 121.2722 121.8706 122.5065 122.9636 123.5721 123.9701 124.0632 124.5093 125.5745 126.1256 127.0102 127.1587 127.9921 128.3289 128.5398 130.1933 130.9731 131.3799 131.8398 132.2536 133.3285 133.8480 134.0970 134.6230 134.8057 135.4914 135.7393 136.0509 136.5443 136.8129 137.2094 137.7297 138.0088 139.4110 139.5982 140.1723 140.6523 142.6276 142.9191 144.3296 144.5642 145.0743 145.6717 146.4777 147.2775 147.4866 147.9411 148.1996 148.7538 149.0619 149.3874 149.7797 150.7510 151.2590 151.9144 153.7899 154.9152 155.9308 157.5024 157.8597 159.6111 162.8678 163.3587 164.1596 165.5190 166.9943 167.4207 167.9389 302.1536 307.5858 336.0496 342.1154 351.3157 357.9386 371.2824 382.4481 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 -0.262075 0.199558 -0.235553 0.196900 -0.162091 -0.130542 -0.233907 0.158001 0.174417 -0.251180 0.157310 0.177337 -0.239381 0.095982 0.163803 0.187500 0.164641 0.239050 0.200440 0.211723 0.188068 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 0.130469 0.013854 0.170016 0.004748 0.025175 0.056842 0.071236 -0.003883 -0.001414 0.106986 -0.010766 -0.001157 0.081012 0.316579 -0.017623 -0.001738 0.005867 0.021508 0.006085 0.048583 -0.022378 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 6.2621 0.8004 6.2356 0.8031 6.1621 6.1305 6.2339 0.8420 0.8256 6.2512 0.8427 0.8227 6.2394 5.9040 0.8362 0.8125 0.8354 0.7609 0.7996 0.7883 0.8119 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 -0.2621 0.1996 -0.2356 0.1969 -0.1621 -0.1305 -0.2339 0.1580 0.1744 -0.2512 0.1573 0.1773 -0.2394 0.0960 0.1638 0.1875 0.1646 0.2391 0.2004 0.2117 0.1881 3.8787 0.9718 3.9021 0.9667 3.8139 3.8462 3.9007 0.9869 0.9776 3.8858 0.9839 0.9739 3.9147 3.5444 0.9837 0.9737 0.9933 0.9534 0.9745 0.9648 0.9799 3.6864 0.9397 3.7080 0.9347 3.5912 3.6248 3.7232 0.9537 0.9453 3.7011 0.9503 0.9411 3.7309 3.3711 0.9487 0.9412 0.9597 0.9236 0.9433 0.9298 0.9466 0.1924 0.0321 0.1940 0.0321 0.2227 0.2214 0.1775 0.0332 0.0324 0.1847 0.0336 0.0327 0.1838 0.1733 0.0350 0.0325 0.0336 0.0298 0.0311 0.0350 0.0332 0.9080 0.6717 1.1319 0.9244 0.9181 0.9665 0.1533 0.9250 1.6509 0.9131 0.9317 0.9235 0.9366 0.9369 0.8821 0.9354 0.9281 0.8654 1.0297 0.9195 0.8464 0.8933 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 -0.014139677 -311.814607550938 0.25106 -1.11358 -0.86252 1.90253 -0.66326 1.23928 0.26897 -0.41107 -0.14210 1.51656 3.85478