Orca 5.0.4 RELEASE 1 2 8s4p1d 10s7p1d 4s2p1d 4s3p1d 0 1 2 3 4 F S F F F 1 2 1 1 1 108.05861279999999 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSFFF/rB:s1;s2;s2;s2;/rC:-.6814,-1.3333,.7619;-.4338,.0774,-.0594;.5653,-.7148,-.9923;.0407,1.4551,-.8387;.5091,.5155,1.1286; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 247 RIJ-ON(X) (HFX calculated with O(N)) on functions 247 RIJ-COSX (HFX calculated with COS-X)) on IntName F4S_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 52 Dim 78 ENuc 296.0022534813 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 2.396e-02 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 9 16 9 9 9 108.05861279999999 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSFFF/rB:s1;s2;s2;s2;/rC:-.6814,-1.3333,.7619;-.4338,.0774,-.0594;.5653,-.7148,-.9923;.0407,1.4551,-.8387;.5091,.5155,1.1286; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 212.52 343.49 443.92 512.51 520.32 629.17 861.04 922.28 934.61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.442845 0.043071 -0.023453 0.018215 -0.007342 -0.002059 0.408691 0.098764 0.349885 -0.419358 0.122795 -0.070820 0.422774 -0.252239 -0.252137 -0.009523 0.289492 0.504575 0.011819 -0.185692 -0.316528 0.158588 -0.162359 -0.225070 -0.007210 0.287585 0.496715 -0.161800 -0.101354 -0.242065 0.030431 -0.195374 -0.367646 0.000186 0.007616 -0.008465 -0.128586 -0.502646 0.290188 -0.019633 0.232367 0.357958 0.117475 0.452800 -0.266216 0.363631 0.255826 -0.111523 0.037900 0.172079 -0.100062 -0.106053 -0.407873 0.247092 -0.201050 0.336142 -0.224753 -0.120486 -0.474486 0.258043 0.376218 0.037836 -0.003038 -0.410133 0.069013 -0.056663 -0.017312 0.269685 0.434419 0.333538 -0.175025 0.113953 -0.000326 -0.248959 -0.449711 0.076783 0.586166 -0.337290 -0.049195 0.011321 -0.008609 0.117266 -0.093813 -0.107581 -0.222290 -0.560201 0.320484 0.111259 0.048743 0.138915 0.034876 0.442238 -0.257466 -0.154678 -0.577784 0.330420 0.018842 0.059611 -0.037599 0.187748 0.412287 -0.233435 0.019560 0.060901 -0.029099 -0.005522 0.027804 0.002842 0.080834 -0.290056 -0.469945 -0.417882 0.324867 0.376790 -0.014528 -0.009027 0.022861 0.301522 0.145839 0.390561 0.034294 -0.164610 0.098601 -0.537357 0.068917 -0.134078 0.345901 -0.227800 -0.238286 0.109020 0.134064 -0.072782 0.417600 0.142045 0.438730 6 7 8 9 10 11 12 13 14 212.52 343.49 443.92 512.51 520.32 629.17 861.04 922.28 934.61 0.000132 0.001706 0.000000 0.000303 0.002702 0.000199 0.040528 0.010117 0.006825 0.011111 -0.002726 0.000959 0.001164 -0.020993 -0.035555 -0.000285 0.000138 -0.000593 0.003082 0.014805 -0.008616 -0.050734 0.008676 -0.007246 -0.013514 0.003466 -0.002026 -0.044843 -0.170299 0.097546 0.012370 -0.051948 -0.085240 -0.079001 0.009743 -0.022113 108.05861279999999 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSFFF/rB:s1;s2;s2;s2;/rC:-.6814,-1.3333,.7619;-.4338,.0774,-.0594;.5653,-.7148,-.9923;.0407,1.4551,-.8387;.5091,.5155,1.1286; -796.30475423 296.00225348 -1092.30700771 -1694.61101437 602.30400666 -1589.53481627 793.23006204 2.00387617 25.999947260195 25.999947260195 51.999894520391 -36.627507068042 -2.554974504828 -39.182481572870 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 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 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 -2446.7580 -685.1595 -685.1435 -683.0900 -683.0711 -231.5910 -174.2121 -174.2109 -173.9749 -39.8256 -37.9902 -36.1809 -35.6871 -23.8375 -18.9725 -18.5532 -18.0822 -16.3372 -15.5353 -15.3205 -15.1036 -13.7252 -13.5433 -13.2368 -13.0206 -10.7901 -1.0443 1.2939 3.2197 9.0210 12.5635 13.4831 14.0375 14.8933 16.9476 17.3598 23.0479 24.8569 27.9495 27.9714 28.5950 28.6946 30.7063 31.1416 31.3335 31.6494 32.6154 33.3158 33.5843 33.8254 34.2511 34.4429 34.4607 34.5606 34.5812 35.0053 35.1380 37.5978 38.4460 40.5459 42.3435 42.4492 42.9676 43.9728 45.2462 46.6363 47.8968 51.6458 53.7204 55.0141 72.3107 75.4086 78.4268 80.1907 885.5724 887.0962 888.6196 895.5573 0.0000000 0 1 2 3 4 F S F F F -0.460820 1.674321 -0.376205 -0.461529 -0.375766 0 1 2 3 4 F S F F F -0.400698 1.376504 -0.287345 -0.401557 -0.286904 0 1 2 3 4 F S F F F 9.4608 14.3257 9.3762 9.4615 9.3758 9.0000 16.0000 9.0000 9.0000 9.0000 -0.4608 1.6743 -0.3762 -0.4615 -0.3758 0.9049 3.4069 1.0046 0.9038 1.0047 0.9049 3.4069 1.0046 0.9038 1.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.8027 0.9010 0.8017 0.9015 0 1 1 2 1 3 1 4 -0.001313275 -796.280829751169 -0.58518 0.26302 -0.32216 0.10451 -0.05210 0.05241 -0.08018 0.03547 -0.04471 0.32944 0.83737 298.15 1.00 108.05 -796.28082975 0.01225624 0.00190767 0.00141627 0.00141627 -796.26383330 0.00474021 0.01225624 0.01699645 -796.26383330 0.00094421 -796.26288909 0.00000000 0.00289571 0.01224691 0.01898092 0.03412354 -796.26288909 -0.03412354 -796.29701264 -0.01618289