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:-1.9973,.7573,.0718;-2.1676,.8419,1.148;-1.7332,-.9585,-.1541;-2.6184,-1.3166,.376;-.4202,-1.3832,.3959;.6886,-1.2796,-.3731;2.0033,-.6893,.0639;2.2134,-.8826,1.1215;2.8569,-1.032,-.5266;1.7918,.8691,-.1433;1.8398,1.1245,-1.2073;2.5969,1.4138,.3563;.4218,1.2544,.4798;-.7665,1.3073,-.3782;.5248,-1.2084,-1.4531;-1.8375,-1.1234,-1.227;.169,.4871,1.2247;-.6555,1.5411,-1.4411;-2.8798,.9866,-.5243;.442,2.1496,1.1263;-.3401,-1.4957,1.4772; 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 0.700000 ScalDFX 0.300000 ScalDFC 0.430000 ScalLDAC 0.430000 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_41 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.7716376350 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 1.959e-04 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.042 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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114.4739 115.0181 115.1113 115.9060 116.1975 116.2625 116.4640 116.8579 117.4697 117.8739 118.1283 118.4037 118.6696 119.1022 119.2670 119.9963 120.3301 120.9591 121.3911 121.9315 122.5492 122.8848 123.3113 123.5939 124.3656 124.5813 125.8435 125.8682 126.8892 127.1544 127.5252 127.9240 128.2995 128.8371 130.5165 131.1893 131.7435 132.0601 132.5169 132.7661 133.0997 134.0445 134.3813 134.8653 135.2316 135.7928 136.3405 137.0241 137.5563 138.1048 138.5115 138.9286 139.3754 140.0451 140.2601 141.0538 142.3843 143.1366 143.6877 143.8500 145.3999 145.5045 146.5318 147.2528 147.4748 147.8178 148.1234 148.4812 149.0554 149.9645 150.6251 151.0959 152.0157 152.6413 153.6514 155.1272 156.1241 157.4552 158.2679 159.6820 162.6370 163.2225 164.4896 165.5790 166.9036 167.5514 169.1728 303.0147 308.0439 334.6581 342.5867 351.0332 356.7044 373.6025 380.4745 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 -0.261540 0.198618 -0.243242 0.200722 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0.9715 3.9131 0.9651 3.8269 3.8438 3.9072 0.9870 0.9768 3.8912 0.9843 0.9757 3.8830 3.5590 0.9830 0.9721 1.0109 0.9601 0.9711 0.9617 0.9826 3.6895 0.9389 3.7139 0.9326 3.5980 3.6157 3.7227 0.9531 0.9438 3.7022 0.9503 0.9425 3.6930 3.3820 0.9472 0.9391 0.9730 0.9293 0.9395 0.9274 0.9484 0.1979 0.0325 0.1992 0.0325 0.2288 0.2281 0.1844 0.0340 0.0330 0.1890 0.0341 0.0332 0.1900 0.1770 0.0359 0.0330 0.0379 0.0308 0.0317 0.0343 0.0342 0.9090 0.6436 1.1609 0.9222 0.9136 0.9963 0.1539 0.9228 1.6129 0.9091 0.9397 0.9252 0.9350 0.9368 0.8749 0.9384 0.9277 0.8883 1.0158 0.8781 0.8538 0.8983 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 -0.011940505 -311.799850614425 0.13460 -1.04814 -0.91354 1.39094 -0.33384 1.05709 0.42216 -0.52825 -0.10609 1.40116 3.56147