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 0.690000 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_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 0.045 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.352 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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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 -0.262867 0.188559 -0.218293 0.189557 -0.156145 -0.140268 -0.205191 0.146090 0.165470 -0.239043 0.148522 0.168761 -0.237601 0.149474 0.161940 0.182074 0.145558 0.229700 0.193418 0.212028 0.178256 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 -0.258938 0.188960 -0.218988 0.190028 -0.153964 -0.140594 -0.205953 0.146272 0.165724 -0.239517 0.148716 0.169014 -0.236423 0.142565 0.161709 0.182166 0.145527 0.229034 0.193788 0.212630 0.178243 96.0856 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114.3615 114.9057 114.9961 115.7925 116.0827 116.1497 116.3491 116.7431 117.3542 117.7601 118.0122 118.2890 118.5558 118.9885 119.1512 119.8800 120.2149 120.8446 121.2709 121.8135 122.4359 122.7669 123.1932 123.4766 124.2492 124.4575 125.7246 125.7517 126.7717 127.0325 127.4076 127.8057 128.1849 128.7222 130.3990 131.0687 131.6268 131.9405 132.3970 132.6474 132.9782 133.9244 134.2609 134.7443 135.1105 135.6713 136.2186 136.9014 137.4345 137.9836 138.3889 138.8077 139.2518 139.9225 140.1385 140.9305 142.2605 143.0143 143.5648 143.7259 145.2750 145.3813 146.4079 147.1269 147.3494 147.6936 147.9985 148.3538 148.9276 149.8395 150.4986 150.9696 151.8896 152.5149 153.5217 154.9977 155.9911 157.3247 158.1354 159.5522 162.5024 163.0884 164.3571 165.4459 166.7695 167.4173 169.0400 302.8008 307.8321 334.4285 342.3510 350.7916 356.4590 373.3510 380.2159 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 -0.260679 0.198121 -0.242278 0.200269 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0.9716 3.9116 0.9653 3.8253 3.8422 3.9055 0.9871 0.9769 3.8897 0.9845 0.9759 3.8814 3.5571 0.9832 0.9723 1.0108 0.9603 0.9713 0.9619 0.9828 3.6925 0.9397 3.7169 0.9334 3.6016 3.6191 3.7256 0.9539 0.9446 3.7053 0.9511 0.9433 3.6960 3.3835 0.9480 0.9399 0.9736 0.9301 0.9403 0.9282 0.9492 0.1934 0.0319 0.1947 0.0319 0.2237 0.2231 0.1799 0.0333 0.0323 0.1844 0.0334 0.0326 0.1854 0.1736 0.0352 0.0324 0.0372 0.0302 0.0310 0.0336 0.0335 0.9097 0.6446 1.1612 0.9229 0.9143 0.9969 0.1538 0.9235 1.6149 0.9099 0.9403 0.9260 0.9357 0.9375 0.8756 0.9391 0.9284 0.8891 1.0163 0.8789 0.8545 0.8990 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 -0.014269176 -311.801742867332 0.13460 -1.04774 -0.91313 1.39094 -0.33329 1.05764 0.42216 -0.52852 -0.10636 1.40133 3.56190