Orca 5.0.3 RELEASE 1 2 3 8s4p1d 10s7p1d 4s 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H 1 2 1 1 3 3 3 3 3 3 3 3 3 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:13CSi3CCHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;; 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 297 RIJ-ON(X) (HFX calculated with O(N)) on functions 297 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H9Si_hess_orca HFTyp RHF Charge 1 Mult 1 NEL 40 Dim 81 ENuc 166.4569914208 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 1.481e-02 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 0.014 sec 6 14 6 6 1 1 1 1 1 1 1 1 1 64.1176 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:13CSi3CCHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;; 1 1 Freq PBEh-3c RIJCOSX CPCM(CH2Cl2) freq scalfreq 0.95 cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 -86.34 -49.99 -29.42 200.79 207.75 209.30 594.17 632.72 664.55 704.53 738.95 767.43 826.99 876.13 884.08 1272.02 1274.22 1275.64 1371.29 1376.02 1378.57 1382.53 1384.86 1396.09 2940.86 2942.27 2946.19 3013.96 3018.80 3025.53 3074.67 3077.85 3078.76 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 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( 0.0s) GEPOL surface points 768 GEPOL Volume 803.0531 GEPOL Surface-area 470.2411 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -408.43726258 166.45699142 -574.89425400 -881.59301989 306.69876589 -0.08114781 -815.20482062 406.76755804 2.00410481 20.000000453089 20.000000453089 40.000000906177 -21.683041167372 -1.780173287602 -23.463214454974 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 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 -1819.1184 -284.9737 -284.9673 -284.9572 -153.0301 -106.7115 -106.4163 -106.4159 -23.5396 -22.4244 -22.3816 -15.8465 -14.2639 -14.2251 -14.1622 -13.6084 -13.5260 -13.3758 -11.6966 -11.6690 -2.8027 0.4581 2.1947 2.2951 3.5090 3.7089 4.1829 4.5107 4.8765 4.9874 5.4435 6.4499 7.3305 8.0379 10.9829 10.9994 11.2967 11.7077 12.3610 12.8498 14.1642 14.4782 15.5145 15.7700 16.1542 16.4694 17.0977 17.8696 19.4387 22.9440 23.3857 26.2399 26.6674 26.8866 27.1580 27.3128 27.5627 28.1278 29.2253 29.4802 33.1316 33.7836 34.2232 45.1449 47.0001 48.0099 49.0816 50.5231 50.7218 56.6387 60.1139 60.5107 61.4091 61.5825 62.2270 62.4044 62.6648 63.1489 370.8490 372.5866 373.0612 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H -1.008734 1.200667 -1.005723 -1.007248 0.308082 0.316112 0.316529 0.312983 0.309321 0.317402 0.308429 0.315921 0.316258 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H -0.568697 0.963474 -0.568046 -0.568766 0.184428 0.198992 0.198165 0.192206 0.185967 0.201212 0.184477 0.197371 0.199216 0 1 2 3 4 5 6 7 8 9 10 11 12 C Si C C H H H H H H H H H 7.0087 12.7993 7.0057 7.0072 0.6919 0.6839 0.6835 0.6870 0.6907 0.6826 0.6916 0.6841 0.6837 6.0000 14.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -1.0087 1.2007 -1.0057 -1.0072 0.3081 0.3161 0.3165 0.3130 0.3093 0.3174 0.3084 0.3159 0.3163 3.6711 3.2777 3.6611 3.6671 0.8743 0.8704 0.8707 0.8721 0.8733 0.8702 0.8743 0.8709 0.8706 3.6711 3.2777 3.6611 3.6671 0.8743 0.8704 0.8707 0.8721 0.8733 0.8702 0.8743 0.8709 0.8706 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0466 0.8736 0.8561 0.8568 1.0369 1.0435 0.8652 0.8733 0.8520 0.8739 0.8580 0.8561 0 1 0 4 0 5 0 6 1 2 1 3 2 7 2 8 2 9 3 10 3 11 3 12 -0.005044739 -408.431715448660 0.01676 -0.00683 0.00993 0.16441 -0.11359 0.05082 -0.15855 0.11696 -0.04159 0.06642 0.16881 298.15 1.00 73.19 -408.43171545 0.10602032 0.00265842 0.00141627 0.00141627 -408.32020417 0.00549096 0.10602032 0.11151128 -408.32020417 0.00094421 -408.31925996 -408.31925996 -0.03486387 -408.35412383 0.07759162