Orca 5.0.2 RELEASE 1 2 3 17s13p8d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 Br C H H H 1 2 3 3 3 91.9147 AuxInfo=1/0/N:2,1/rA:5nBrCHHH/rB:s1;s2;s2;s2;/rC:-.339,.0003,.0003;1.612,-.0001,-.0002;1.9666,-1.0238,.093;1.9662,.4313,-.9333;1.9658,.5923,.8401; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 140 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 44 Dim 121 ENuc 88.6256265376 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.766e-04 Time for diagonalization 0.002 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 0.004 sec 35 6 1 1 1 91.9147 AuxInfo=1/0/N:2,1/rA:5nBrCHHH/rB:s1;s2;s2;s2;/rC:-.339,.0003,.0003;1.612,-.0001,-.0002;1.9666,-1.0238,.093;1.9662,.4313,-.9333;1.9658,.5923,.8401; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 91.9147 AuxInfo=1/0/N:2,1/rA:5nBrCHHH/rB:s1;s2;s2;s2;/rC:-.339,.0003,.0003;1.612,-.0001,-.0002;1.9666,-1.0238,.093;1.9662,.4313,-.9333;1.9658,.5923,.8401; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br C H 3.0600 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 293 GEPOL Volume 853.8570 GEPOL Surface-area 442.6416 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -2614.13875089 88.62562654 -2702.76437742 -3812.08156978 1109.31719236 -0.00403184 -5224.40079612 2610.26204523 2.00148518 22.000000958153 22.000000958153 44.000001916306 -74.330242686420 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -13140.8239 -1703.3744 -1534.7069 -1534.6300 -1534.6300 -280.7667 -239.4044 -180.2425 -179.9401 -179.9401 -74.4367 -74.3540 -74.3540 -74.1050 -74.1049 -24.8450 -21.0430 -14.4061 -14.4037 -12.8241 -10.0377 -10.0373 2.2399 4.0933 5.4175 5.4184 6.7875 8.1021 8.1032 8.3157 9.5186 9.5190 10.5830 10.5838 12.2902 12.2920 12.6089 14.9176 14.9192 15.1376 16.7699 21.6291 21.6336 26.2856 26.3002 27.8549 27.8567 28.1727 29.9919 29.9978 32.8718 33.5252 33.5285 38.1608 39.1144 39.1153 39.8557 41.7402 41.7418 42.9988 43.0082 43.9352 44.6743 45.1034 46.3075 46.3104 46.4397 46.6624 46.6647 48.7520 48.7589 53.1985 58.7652 58.7791 68.4863 71.5428 71.5482 74.2944 78.7718 80.7922 80.7965 81.9243 81.9277 84.2369 85.8671 85.8725 92.2899 95.6342 95.7781 95.7855 97.3936 97.3964 101.8181 105.8190 106.0339 106.0366 108.3271 108.3285 112.4330 112.4353 113.2933 113.3105 113.3147 117.5920 120.0842 120.0901 124.8103 126.7348 126.7398 128.9545 139.9950 140.0056 141.9903 143.2029 143.8067 146.7464 146.7513 153.7363 153.7424 206.9114 636.8851 0.0000000 0 1 2 3 4 Br C H H H -0.147984 -0.265004 0.137766 0.137345 0.137877 0 1 2 3 4 Br C H H H 35.1480 6.2650 0.8622 0.8627 0.8621 35.0000 6.0000 1.0000 1.0000 1.0000 -0.1480 -0.2650 0.1378 0.1373 0.1379 1.0700 3.9651 0.9924 0.9926 0.9924 1.0700 3.9651 0.9924 0.9926 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 1.0456 0.9731 0.9733 0.9731 0 1 1 2 1 3 1 4 -0.000202250 -2614.138953135653 8.56021 -7.58683 0.97338 -0.00145 0.00093 -0.00053 -0.00144 0.00112 -0.00032 0.97338 2.47413