Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; Method DFT(GTOs) Exchange PW6 Correlation B95 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.500000 ScalDFX 0.500000 ScalDFC 0.731000 ScalLDAC 0.731000 Perturbative correction 0.269000 Density functional embedding theory OFF NL short-range parameter 11.100000 RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 87 ENuc 2.8334825380 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 off 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.707e-04 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 SP PWPB95 def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.43242349 2.83348254 -41.26590603 -56.65711425 15.39120822 -76.76666813 38.33424464 2.00256113 3.999996265038 2.999999155257 6.999995420294 -2.714495846288 -0.144164802745 -2.858660649033 0.754146 0.5 0.750000 0.004146 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 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 0.0000 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 -290.4712 -20.0106 -10.3489 -8.6442 -2.3196 1.8268 4.5019 4.5906 4.9327 6.7741 10.6323 12.9224 13.0684 14.2513 14.2915 19.2708 21.1488 21.6478 21.9667 22.3437 22.4671 26.3735 31.9746 45.2272 45.2516 47.2540 47.2551 47.6693 47.7493 50.9965 51.3482 51.3785 53.8115 54.9144 55.0605 63.7414 64.8773 64.8968 67.1045 67.2009 72.4252 75.0429 75.3465 87.5102 92.6854 92.7344 102.2732 129.0362 129.0530 131.5037 131.5575 135.3189 135.3262 146.2053 147.4786 147.6096 156.1797 156.4040 160.5086 160.5334 160.7886 160.9801 161.0838 162.3404 162.4379 165.9306 165.9342 170.7389 178.7020 178.7213 189.4700 198.0899 198.0929 202.8312 202.8959 204.8629 217.6735 218.4152 218.4192 230.7821 230.8255 256.5362 261.7332 261.8454 318.8262 755.6811 4005.4987 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 -289.9983 -18.3951 -9.5747 -1.7635 -0.6575 1.9778 4.6894 5.1665 5.7016 6.9813 11.0059 13.1401 13.6458 15.0300 15.0459 19.5465 21.4239 22.0679 22.4426 22.7709 23.5829 26.5560 32.2407 45.8180 45.8193 47.9805 48.1479 48.1725 48.8768 51.5708 52.6991 52.7539 54.4120 55.0539 55.8288 64.2079 65.1949 65.3107 67.1195 67.4475 72.5992 75.7450 76.8074 87.7271 92.8915 93.6731 102.6449 129.9142 129.9145 132.6417 132.6425 136.0287 136.0346 146.6697 147.7858 148.7486 156.3036 157.2658 161.0393 161.5372 162.0248 162.1760 162.1788 163.9650 164.0163 166.2445 166.2447 171.1082 179.0425 180.0713 190.4527 198.5573 198.5658 202.8330 203.1569 205.1171 217.8794 218.5068 218.5200 230.7857 231.0518 256.6874 261.8535 262.4897 319.1562 756.4307 4005.7362 DOWN -0.0000000 1.0000000 0 1 C H -0.068306 0.068306 1.032993 -0.032993 0 1 C H 0.242385 -0.242385 0.908426 0.091574 0 1 C H 6.0683 0.9317 6.0000 1.0000 -0.0683 0.0683 1.8936 0.9184 0.9158 0.9158 0.9778 0.0026 0.9158 0 1 -38.469129441 -38.469129440723 -0.96988 0.37642 -0.59346 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.59346 1.50847