Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H 1 2 3 3 3 3 3 3 4 4 4 4 4 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2/rA:13nFSi2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.8985,-.6378,-1.5351;2.4824,-.4289,-.9807;.8668,-.1631,-.3482;-.0278,-1.2716,-.2805;-1.2775,-1.0085,.2255;-1.6211,.284,.6434;-.7195,1.353,.5652;.5473,1.1631,.07;.2312,-2.2731,-.6011;-1.9952,-1.8166,.2974;-2.6146,.4622,1.0383;-1.0106,2.3431,.894;1.24,1.9941,.0119; 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 449 RIJ-ON(X) (HFX calculated with O(N)) on functions 449 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5Si_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 62 Dim 133 ENuc 378.8189411443 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 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.117e-04 Time for diagonalization 0.003 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 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 449 RIJ-ON(X) (HFX calculated with O(N)) on functions 449 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5Si_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 62 Dim 133 ENuc 378.8643109615 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 1 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 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.107e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.004 sec 9 14 6 6 6 6 6 6 1 1 1 1 1 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2/rA:13nFSi2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.8985,-.6378,-1.5351;2.4824,-.4289,-.9807;.8668,-.1631,-.3482;-.0278,-1.2716,-.2805;-1.2775,-1.0085,.2255;-1.6211,.284,.6434;-.7195,1.353,.5652;.5473,1.1631,.07;.2312,-2.2731,-.6011;-1.9952,-1.8166,.2974;-2.6146,.4622,1.0383;-1.0106,2.3431,.894;1.24,1.9941,.0119; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2/rA:13nFSi2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.8991,-.6352,-1.5342;2.4823,-.4291,-.9806;.8667,-.1639,-.3487;-.0284,-1.2714,-.2804;-1.2777,-1.0085,.2256;-1.6212,.2841,.6436;-.719,1.3527,.565;.5472,1.1621,.0696;.2306,-2.2729,-.6012;-1.9956,-1.8164,.2977;-2.6145,.4626,1.0387;-1.0099,2.343,.8938;1.2402,1.9929,.0112; 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2/rA:13nFSi2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.9012,-.6282,-1.5318;2.4823,-.4298,-.9805;.8668,-.1661,-.3501;-.0302,-1.2716,-.2804;-1.2787,-1.0086,.226;-1.6213,.2843,.6442;-.7178,1.3522,.5645;.5474,1.16,.0685;.2288,-2.2731,-.6015;-1.9972,-1.8159,.2986;-2.6142,.4636,1.04;-1.0081,2.3426,.8932;1.2409,1.9905,.0094; 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2/rA:13nFSi2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.9019,-.6261,-1.5309;2.4823,-.4302,-.9805;.8669,-.1667,-.3506;-.0307,-1.272,-.2805;-1.279,-1.0087,.2261;-1.6212,.2844,.6444;-.7175,1.3521,.5644;.5477,1.1597,.0681;.228,-2.2734,-.6018;-1.9978,-1.8157,.2989;-2.614,.4639,1.0404;-1.0077,2.3425,.8931;1.241,1.9902,.0089; -619.084635343438 -619.084636681993 -619.084634820689 -619.084634067942 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H -0.042643 1.383516 -0.204626 -0.040173 -0.062798 0.050582 -0.063479 -0.041752 0.197908 0.208746 0.208633 0.208880 0.197206 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H 9.2629 12.4422 6.1595 6.1859 6.2003 6.1227 6.2001 6.1916 0.6633 0.6368 0.6334 0.6369 0.6644 9.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2629 1.5578 -0.1595 -0.1859 -0.2003 -0.1227 -0.2001 -0.1916 0.3367 0.3632 0.3666 0.3631 0.3356 1.2633 2.8368 3.6065 3.7077 3.7466 3.6197 3.7506 3.7115 0.8578 0.8452 0.8415 0.8453 0.8583 1.2633 2.8368 3.6065 3.7077 3.7466 3.6197 3.7506 3.7115 0.8578 0.8452 0.8415 0.8453 0.8583 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1877 1.3254 1.1305 1.1267 1.5219 0.8656 1.3075 0.8480 1.3093 0.8515 1.5241 0.8478 0.8653 0 1 1 2 2 3 2 7 3 4 3 8 4 5 4 9 5 6 5 10 6 7 6 11 7 12 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H -0.262900 1.557833 -0.159509 -0.185943 -0.200269 -0.122727 -0.200145 -0.191603 0.336738 0.363237 0.366558 0.363112 0.335618 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 -1832.8822 -696.3460 -297.0110 -295.4276 -295.4011 -294.6685 -294.1777 -294.1748 -166.4553 -120.0660 -119.9622 -119.8013 -49.0520 -36.7402 -33.5098 -33.3443 -29.7505 -28.8820 -28.6735 -26.8152 -26.8119 -26.6157 -24.6331 -24.6045 -23.5052 -23.2362 -22.2209 -20.9789 -20.9397 -18.7783 -18.1969 -14.0524 -13.4341 -13.1640 -9.6558 -9.3094 -5.0710 -4.8603 -4.4725 -4.0045 -3.8985 -3.1684 -2.9581 -2.3184 -1.6675 -1.3804 -0.4158 -0.0736 -0.0567 0.3621 0.9140 1.7332 2.3564 2.8773 4.6151 4.7802 5.2600 5.9452 6.4148 6.4819 6.9112 7.3277 7.5641 7.7273 8.6661 8.7825 8.9415 10.7678 11.5442 12.2182 12.6475 15.3550 16.4053 16.6889 17.1977 17.7533 18.3349 18.4353 18.8822 19.5953 20.5007 20.7306 22.2256 22.5580 22.9011 23.2090 23.2589 24.0358 24.1904 24.8961 26.2849 26.3429 28.1031 30.4500 30.5818 31.7999 31.9192 32.3465 32.8243 34.1654 37.2198 39.2936 39.3944 41.9698 44.8949 45.5799 47.4488 48.2159 48.8062 49.2132 49.7772 50.2694 53.3201 53.4226 54.9586 59.2263 61.1574 62.8525 63.2472 63.4494 66.0920 66.3261 66.8944 72.9064 74.2570 82.5855 350.2612 360.4502 361.0138 371.8888 374.2225 384.4986 883.0330 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2/rA:13nFSi2C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.9026,-.6238,-1.5296;2.4822,-.4308,-.9804;.8667,-.1673,-.3512;-.0312,-1.2725,-.2808;-1.2794,-1.0088,.2263;-1.6209,.2844,.6446;-.7172,1.3519,.5643;.548,1.1595,.0676;.2272,-2.2739,-.6022;-1.9984,-1.8156,.2993;-2.6136,.4641,1.041;-1.0072,2.3424,.893;1.2412,1.9902,.0081; -619.09185377 378.81894114 -997.91079491 -1576.41520126 578.50440635 -1235.18126724 616.08941347 2.00487338 31.000126121230 31.000126121230 62.000252242460 -35.049793393609 -2.812901947900 -37.862695341509 -0.007526394 -0.007526780 -0.007527167 -0.007527101 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 -1832.8832 -696.3492 -297.0034 -295.4305 -295.3928 -294.6749 -294.1766 -294.1704 -166.4568 -120.0679 -119.9638 -119.8027 -49.0542 -36.7404 -33.5131 -33.3434 -29.7549 -28.8806 -28.6759 -26.8173 -26.8142 -26.6162 -24.6396 -24.6005 -23.5019 -23.2364 -22.2216 -20.9868 -20.9329 -18.7809 -18.1987 -14.0563 -13.4295 -13.1634 -9.6567 -9.3034 -5.0677 -4.8599 -4.4710 -4.0060 -3.8950 -3.1741 -2.9516 -2.3178 -1.6666 -1.3789 -0.4076 -0.0747 -0.0625 0.3612 0.9145 1.7403 2.3612 2.8876 4.6207 4.7792 5.2647 5.9468 6.4089 6.4811 6.9216 7.3276 7.5635 7.7279 8.6674 8.7837 8.9442 10.7716 11.5550 12.2108 12.6568 15.3634 16.4076 16.7028 17.1987 17.7494 18.3364 18.4484 18.8902 19.5928 20.5061 20.7215 22.2247 22.5558 22.8994 23.2080 23.2595 24.0226 24.2139 24.8975 26.2826 26.3586 28.1035 30.4464 30.6018 31.7972 31.9171 32.3434 32.8385 34.1622 37.2189 39.2866 39.3949 41.9658 44.9301 45.5951 47.4388 48.2075 48.8274 49.1937 49.7987 50.2673 53.2956 53.4443 54.9687 59.2245 61.1691 62.8883 63.2877 63.4558 66.0594 66.3063 66.9014 72.9025 74.2674 82.6012 350.2614 360.4470 361.0317 371.8729 374.2527 384.5128 883.0311 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H -0.262863 1.557691 -0.158163 -0.185861 -0.199508 -0.123300 -0.199362 -0.193158 0.336253 0.363132 0.366682 0.363073 0.335382 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H -0.042605 1.383712 -0.205465 -0.039590 -0.063008 0.051395 -0.063859 -0.041578 0.197625 0.208726 0.208635 0.208924 0.197088 0 1 2 3 4 5 6 7 8 9 10 11 12 F Si C C C C C C H H H H H 9.2629 12.4423 6.1582 6.1859 6.1995 6.1233 6.1994 6.1932 0.6637 0.6369 0.6333 0.6369 0.6646 9.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2629 1.5577 -0.1582 -0.1859 -0.1995 -0.1233 -0.1994 -0.1932 0.3363 0.3631 0.3667 0.3631 0.3354 1.2633 2.8391 3.6065 3.7084 3.7456 3.6195 3.7505 3.7126 0.8581 0.8453 0.8414 0.8453 0.8584 1.2633 2.8391 3.6065 3.7084 3.7456 3.6195 3.7505 3.7126 0.8581 0.8453 0.8414 0.8453 0.8584 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1878 1.3279 1.1306 1.1251 1.5226 0.8661 1.3067 0.8482 1.3088 0.8513 1.5255 0.8478 0.8653 0 1 1 2 2 3 2 7 3 4 3 8 4 5 4 9 5 6 5 10 6 7 6 11 7 12 -0.007527026 -619.084633514248 -11.02002 11.55537 0.53534 1.83512 -1.96341 -0.12829 4.33889 -4.55498 -0.21608 0.59139 1.50320