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;17/E:(1,2,7,8)(3,4,5,6);/CRV:1.3,2.3,7.3,8.3;/rA:21nCHCHC3C3CHHCHHC3C3HHH0HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;;s14;s1;s13;s5;/rC:-1.9759,.6542,.1237;-2.1289,.8455,1.1905;-1.8499,-.9488,-.1197;-2.653,-1.441,.432;-.4695,-1.3483,.3731;.6732,-1.2589,-.3848;1.9758,-.655,.1114;2.1322,-.8557,1.1761;2.8449,-1.0126,-.4438;1.8502,.9492,-.1168;1.9715,1.173,-1.1815;2.6543,1.4372,.4372;.4708,1.3435,.3839;-.675,1.2613,-.3719;.5501,-1.2665,-1.4713;-1.9743,-1.162,-1.186;.0005,.0031,.0026;-.5548,1.2749,-1.4583;-2.8466,1.0158,-.4262;.3513,1.3342,1.4679;-.3459,-1.3413,1.4601; 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_4 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 382.9067289740 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 2.139e-04 Time for diagonalization 0.042 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.154 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13;17/E:(1,2,7,8)(3,4,5,6);/CRV:1.3,2.3,7.3,8.3;/rA:21nCHCHC3C3CHHCHHC3C3HHH0HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;;s14;s1;s13;s5;/rC:-1.9759,.6542,.1237;-2.1289,.8455,1.1905;-1.8499,-.9488,-.1197;-2.653,-1.441,.432;-.4695,-1.3483,.3731;.6732,-1.2589,-.3848;1.9758,-.655,.1114;2.1322,-.8557,1.1761;2.8449,-1.0126,-.4438;1.8502,.9492,-.1168;1.9715,1.173,-1.1815;2.6543,1.4372,.4372;.4708,1.3435,.3839;-.675,1.2613,-.3719;.5501,-1.2665,-1.4713;-1.9743,-1.162,-1.186;.0005,.0031,.0026;-.5548,1.2749,-1.4583;-2.8466,1.0158,-.4262;.3513,1.3342,1.4679;-.3459,-1.3413,1.4601; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.00139 -0.00290 -0.00151 0.00760 0.00455 0.01215 0.00074 -0.00280 -0.00206 0.01242 0.03157 0.00139 -0.00286 -0.00147 0.00760 0.00434 0.01195 0.00074 -0.00262 -0.00188 0.01218 0.03096 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 0.112119 -0.005217 0.112090 -0.000188 0.141715 0.143150 0.111652 -0.005203 -0.000233 0.112394 -0.005248 -0.000081 0.144547 0.145396 0.002586 -0.005372 -0.011565 0.002988 -0.000217 0.001708 0.002980 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 0.113108 -0.005565 0.113079 -0.000378 0.141521 0.142895 0.112645 -0.005553 -0.000424 0.113380 -0.005597 -0.000271 0.144349 0.145103 0.002173 -0.005721 -0.010783 0.002571 -0.000406 0.001305 0.002569 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 6.2327 0.8379 6.2316 0.8221 6.0620 6.0608 6.2322 0.8380 0.8230 6.2312 0.8387 0.8222 6.0626 6.0592 0.8186 0.8387 0.9126 0.8182 0.8227 0.8165 0.8184 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 -0.2327 0.1621 -0.2316 0.1779 -0.0620 -0.0608 -0.2322 0.1620 0.1770 -0.2312 0.1613 0.1778 -0.0626 -0.0592 0.1814 0.1613 0.0874 0.1818 0.1773 0.1835 0.1816 3.8431 0.9801 3.8418 0.9733 3.7341 3.7348 3.8434 0.9801 0.9739 3.8414 0.9807 0.9734 3.7329 3.7334 0.9816 0.9808 1.1487 0.9815 0.9738 0.9812 0.9816 3.8431 0.9801 3.8418 0.9733 3.7341 3.7348 3.8434 0.9801 0.9739 3.8414 0.9807 0.9734 3.7329 3.7334 0.9816 0.9808 1.1487 0.9815 0.9738 0.9812 0.9816 -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 0.9625 0.8862 0.9811 0.9638 0.9634 0.9795 0.9632 1.4785 0.2752 0.9422 0.9808 0.9425 0.2726 0.9626 0.9639 0.8867 0.9632 0.9635 0.9792 1.4739 0.2792 0.9419 0.2751 0.9425 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 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 6.2332 0.8377 6.2322 0.8217 6.0616 6.0604 6.2328 0.8378 0.8227 6.2318 0.8385 0.8218 6.0622 6.0589 0.8187 0.8385 0.9139 0.8183 0.8224 0.8165 0.8185 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 -0.2332 0.1623 -0.2322 0.1783 -0.0616 -0.0604 -0.2328 0.1622 0.1773 -0.2318 0.1615 0.1782 -0.0622 -0.0589 0.1813 0.1615 0.0861 0.1817 0.1776 0.1835 0.1815 3.8982 0.9854 3.8968 0.9781 3.7862 3.7869 3.8984 0.9854 0.9787 3.8965 0.9860 0.9782 3.7850 3.7854 0.9866 0.9861 1.1567 0.9865 0.9786 0.9862 0.9866 3.7118 0.9523 3.7104 0.9460 3.5721 3.5727 3.7120 0.9523 0.9467 3.7101 0.9530 0.9461 3.5713 3.5716 0.9532 0.9530 1.0961 0.9531 0.9466 0.9529 0.9532 0.1865 0.0331 0.1865 0.0320 0.2142 0.2142 0.1864 0.0331 0.0320 0.1864 0.0331 0.0320 0.2137 0.2138 0.0334 0.0331 0.0606 0.0334 0.0320 0.0333 0.0335 0.9369 0.8491 0.9455 0.9388 0.9384 0.9439 0.9375 1.4028 0.2627 0.9168 0.9452 0.9170 0.2601 0.9369 0.9389 0.8496 0.9375 0.9385 0.9436 1.3986 0.2665 0.9166 0.2624 0.9171 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 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 -0.232728 0.162108 -0.231635 0.177936 -0.062030 -0.060784 -0.232228 0.162003 0.176994 -0.231239 0.161325 0.177846 -0.062638 -0.059176 0.181378 0.161279 0.087424 0.181803 0.177290 0.183517 0.181555 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 -0.233245 0.162276 -0.232169 0.178283 -0.061580 -0.060422 -0.232751 0.162169 0.177346 -0.231775 0.161498 0.178193 -0.062198 -0.058861 0.181328 0.161451 0.086103 0.181748 0.177641 0.183461 0.181505 96.0856 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113.5114 114.2442 114.6726 115.3324 115.3657 115.7737 115.8563 116.3193 116.5076 117.4223 117.5797 117.8183 118.2109 118.2637 118.8761 119.0955 119.4828 120.3710 120.5967 120.7420 121.0977 121.5090 122.1131 122.3577 122.8802 123.5760 123.8732 124.5565 124.7413 125.0624 126.2288 126.7514 127.0427 128.0473 129.2789 129.6503 130.2672 131.2421 131.2538 131.9293 132.6270 133.4284 133.4800 133.5778 135.3624 135.7959 136.1134 136.4148 136.6037 136.9607 137.2789 138.0752 138.8016 139.8112 141.2841 141.3074 141.3407 142.0420 142.5147 143.8049 144.0796 144.5013 145.1388 145.4194 145.4360 146.7991 147.6891 147.7464 147.7894 148.5078 149.2363 149.3047 149.3294 150.7533 150.8345 152.4691 153.5477 154.0288 155.5432 155.5480 155.6487 156.3583 161.7742 162.3161 162.5060 162.5519 165.3722 165.6035 166.9723 166.9957 302.0301 319.6337 335.3587 344.9057 345.2447 352.5596 366.3734 367.8709 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 -0.257411 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0.1861 0.1885 0.1865 3.9012 0.9815 3.8996 0.9735 3.8022 3.8032 3.9014 0.9815 0.9741 3.8993 0.9822 0.9736 3.8010 3.8018 0.9827 0.9822 1.1511 0.9826 0.9740 0.9821 0.9827 3.7154 0.9486 3.7138 0.9416 3.5896 3.5906 3.7156 0.9487 0.9422 3.7135 0.9493 0.9417 3.5890 3.5896 0.9495 0.9494 1.0911 0.9494 0.9422 0.9491 0.9494 0.1858 0.0329 0.1858 0.0319 0.2125 0.2125 0.1858 0.0329 0.0319 0.1857 0.0329 0.0319 0.2120 0.2122 0.0332 0.0329 0.0601 0.0332 0.0318 0.0330 0.0332 0.9284 0.8436 0.9520 0.9294 0.9290 0.9502 0.9291 1.4023 0.2593 0.9077 0.9516 0.9080 0.2568 0.9285 0.9295 0.8442 0.9291 0.9291 0.9499 1.3985 0.2627 0.9076 0.2588 0.9081 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 -0.014364512 -311.793385957580 0.00139 -0.00267 -0.00129 0.00760 0.00329 0.01089 0.00074 -0.00212 -0.00138 0.01105 0.02809