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:-2.0026,.7226,.0808;-2.2063,.8743,1.1446;-1.7629,-.9288,-.1439;-2.6192,-1.3666,.3739;-.4298,-1.3561,.4092;.6978,-1.2845,-.364;2.0091,-.687,.0709;2.2227,-.8795,1.1277;2.8593,-1.0213,-.5276;1.802,.8982,-.1438;1.8611,1.1327,-1.2118;2.6164,1.4252,.3572;.4252,1.273,.4367;-.7416,1.3193,-.3698;.5307,-1.208,-1.443;-1.8513,-1.1276,-1.2144;.0707,.188,.7225;-.6005,1.3364,-1.4549;-2.8685,.9931,-.5245;.3646,1.688,1.4506;-.3475,-1.5172,1.4862; 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 0.720000 ScalDFX 0.280000 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_25 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 381.4057717426 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 2.105e-04 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.049 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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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 -0.234995 0.174520 -0.250413 0.183385 -0.140123 -0.101382 -0.215249 0.154987 0.171995 -0.248684 0.155884 0.174582 -0.171758 0.080585 0.171223 0.171834 0.126133 0.205708 0.188047 0.212164 0.191558 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 -0.234200 0.175052 -0.251425 0.184082 -0.136604 -0.102133 -0.216101 0.155415 0.172533 -0.249664 0.156307 0.175096 -0.167755 0.072516 0.171083 0.172176 0.125018 0.205228 0.188612 0.212839 0.191924 96.0856 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114.8968 115.3416 115.6824 115.9946 116.3918 116.4774 117.0030 117.2132 117.7537 117.9956 118.3873 118.7465 119.2001 119.4984 120.1816 120.3884 120.9085 121.5481 122.0270 122.3698 122.8286 123.0171 123.4807 123.7808 124.4015 124.7495 125.5747 126.7203 126.8852 127.4624 128.2156 128.7678 129.4446 130.4076 131.1261 131.8582 132.0664 132.6127 133.0044 133.4422 134.3114 134.4702 135.2508 135.4776 135.7110 136.3886 136.8229 136.8917 137.2204 137.8490 138.8663 139.8736 140.6382 141.0468 142.1394 142.4579 142.9868 144.2700 144.3761 144.5882 145.4352 146.0739 146.6186 147.3640 147.7641 148.0177 148.5859 148.9068 149.6264 150.0880 150.4315 151.2158 151.5309 152.3320 154.2551 154.9400 155.7915 157.1200 158.1037 160.8335 161.9575 163.1680 164.9866 165.1638 166.6912 167.5357 171.0874 301.8523 315.4433 336.7625 342.0819 351.0781 352.7729 372.0580 372.1879 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 -0.251505 0.184723 -0.279770 0.195135 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0.9773 3.9419 0.9693 3.8142 3.8335 3.8948 0.9835 0.9729 3.9240 0.9826 0.9760 3.8160 3.6947 0.9790 0.9771 1.0886 0.9701 0.9699 0.9722 0.9768 3.6853 0.9448 3.7422 0.9369 3.5825 3.6021 3.7045 0.9502 0.9405 3.7302 0.9489 0.9434 3.6096 3.4985 0.9436 0.9438 1.0349 0.9379 0.9382 0.9393 0.9430 0.1960 0.0325 0.1997 0.0324 0.2317 0.2314 0.1903 0.0333 0.0324 0.1938 0.0337 0.0326 0.2064 0.1962 0.0354 0.0333 0.0537 0.0322 0.0318 0.0329 0.0338 0.9229 0.7538 1.0440 0.9225 0.9179 0.9877 0.9279 1.4878 0.1802 0.8903 0.9512 0.9202 0.9307 0.9318 0.8568 0.9361 0.9281 0.9280 1.1932 0.6014 0.8730 0.1099 0.9102 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 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 16 13 17 -311.807017467867 0.03019 -0.46069 -0.43049 0.48543 0.06651 0.55194 0.26865 -0.29438 -0.02573 0.70044 1.78039