Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-4.3057,1.4645,.7208;2.2487,-3.8014,-.88;1.617,2.5931,.3775;1.9697,-1.4516,.4912;-4.5274,-.4067,1.0315;-3.285,-1.2749,.8273;-2.4788,1.9045,.6737;-5.151,2.408,2.1172;-5.0889,1.9346,-.929;-2.7773,-1.3037,-.6154;-1.6568,1.7423,1.7869;-1.8585,2.3354,-.5042;-1.4376,-1.976,-.731;-.2857,1.9644,1.7405;-.5,2.5688,-.5757;.3059,2.3723,.5464;-.3217,-1.3862,-.1375;-1.2735,-3.1843,-1.3933;.9154,-1.9999,-.1774;-.0312,-3.8036,-1.4589;1.05,-3.2126,-.8455;2.5185,2.2661,1.4169;3.9192,2.4889,.8983;3.0795,-1.0824,-.2135;4.2979,-1.1721,.445;3.0116,-.5892,-1.5087;5.4551,-.7703,-.2014;4.1801,-.1977,-2.1457;5.4043,-.285,-1.5006;-4.8837,-.5393,2.0576;-5.3432,-.7689,.396;-3.4863,-2.302,1.1452;-2.4824,-.917,1.4764;-6.2057,2.1401,2.2022;-4.6858,2.197,3.0818;-5.0948,3.4857,1.9598;-4.6529,1.3822,-1.7633;-6.157,1.7112,-.9231;-4.9829,2.999,-1.1441;-3.5082,-1.8093,-1.2522;-2.6925,-.2828,-.9983;-2.082,1.4208,2.7321;-2.4477,2.4853,-1.4015;.3027,1.8102,2.6346;-.041,2.8934,-1.5007;-.4123,-.4364,.3768;-2.125,-3.6587,-1.8648;.0962,-4.7483,-1.9704;2.3862,1.2209,1.7188;2.33,2.8927,2.2975;4.0731,3.5288,.6107;4.6438,2.2416,1.6737;4.1236,1.8546,.0371;4.3306,-1.5647,1.4528;2.0593,-.5045,-2.0162;6.4042,-.8455,.3127;4.1269,.1847,-3.1563;6.3104,.0229,-2.0044; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2971.4867157714 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 5.332e-06 Time for diagonalization 0.392 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.410 sec Total time needed 0.809 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-4.3057,1.4645,.7208;2.2487,-3.8014,-.88;1.617,2.5931,.3775;1.9697,-1.4516,.4912;-4.5274,-.4067,1.0315;-3.285,-1.2749,.8273;-2.4788,1.9045,.6737;-5.151,2.408,2.1172;-5.0889,1.9346,-.929;-2.7773,-1.3037,-.6154;-1.6568,1.7423,1.7869;-1.8585,2.3354,-.5042;-1.4376,-1.976,-.731;-.2857,1.9644,1.7405;-.5,2.5688,-.5757;.3059,2.3723,.5464;-.3217,-1.3862,-.1375;-1.2735,-3.1843,-1.3933;.9154,-1.9999,-.1774;-.0312,-3.8036,-1.4589;1.05,-3.2126,-.8455;2.5185,2.2661,1.4169;3.9192,2.4889,.8983;3.0795,-1.0824,-.2135;4.2979,-1.1721,.445;3.0116,-.5892,-1.5087;5.4551,-.7703,-.2014;4.1801,-.1977,-2.1457;5.4043,-.285,-1.5006;-4.8837,-.5393,2.0576;-5.3432,-.7689,.396;-3.4863,-2.302,1.1452;-2.4824,-.917,1.4764;-6.2057,2.1401,2.2022;-4.6858,2.197,3.0818;-5.0948,3.4857,1.9598;-4.6529,1.3822,-1.7633;-6.157,1.7112,-.9231;-4.9829,2.999,-1.1441;-3.5082,-1.8093,-1.2522;-2.6925,-.2828,-.9983;-2.082,1.4208,2.7321;-2.4477,2.4853,-1.4015;.3027,1.8102,2.6346;-.041,2.8934,-1.5007;-.4123,-.4364,.3768;-2.125,-3.6587,-1.8648;.0962,-4.7483,-1.9704;2.3862,1.2209,1.7188;2.33,2.8927,2.2975;4.0731,3.5288,.6107;4.6438,2.2416,1.6737;4.1236,1.8546,.0371;4.3306,-1.5647,1.4528;2.0593,-.5045,-2.0162;6.4042,-.8455,.3127;4.1269,.1847,-3.1563;6.3104,.0229,-2.0044; 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 4 379.3502031999997 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131.2241 131.3633 131.3765 131.5497 131.8574 131.8886 132.0519 132.3477 132.4277 132.6601 132.7497 132.9705 133.1046 133.3083 133.8902 134.0375 134.2726 134.7763 134.9620 135.2128 135.3651 135.4535 135.5421 135.7333 135.8861 136.2631 136.3823 136.5521 136.7088 137.0596 137.3667 137.4659 137.5812 137.8203 138.1364 138.3387 138.4887 138.5868 138.6480 138.7328 138.8764 139.2621 139.4535 139.8946 139.9677 140.1761 140.3063 140.6568 140.9755 141.1575 141.4053 141.5269 142.0075 142.0411 142.5071 142.8546 143.0668 143.1819 143.3518 143.6449 143.7818 143.9349 144.0135 144.2104 144.4202 144.6396 144.9247 145.0356 145.1396 145.2922 145.7464 146.1532 146.4640 146.6414 147.0130 147.2477 147.5057 147.8378 147.9896 148.2815 148.3290 148.4044 148.6991 148.9160 148.9473 149.1389 149.2207 149.3469 149.5772 149.7537 149.8622 150.2513 150.3178 150.5581 150.7406 150.7866 151.1057 151.1391 151.5911 151.8864 152.0940 152.3313 152.8552 153.0413 153.2767 153.7034 153.8955 154.0328 154.2646 154.6361 155.0727 155.2333 155.7882 155.9758 156.1546 156.2560 156.4666 156.5197 156.7107 156.8720 156.9616 157.0242 157.3993 157.5915 157.8841 157.9740 158.1442 158.7794 159.0908 159.2053 159.3756 159.7159 160.0532 160.4662 161.2754 161.8629 162.0739 163.1458 163.8416 163.9495 164.9741 165.5658 169.3017 169.6611 169.7668 170.8531 171.8063 171.9700 174.4644 175.2060 176.9654 180.1827 180.5045 183.1911 186.4449 187.2645 187.4410 188.0440 188.8989 189.1601 189.7740 190.3281 190.5285 191.9339 192.3184 193.1739 193.4921 196.4166 196.7239 200.3065 201.7660 203.8975 206.4288 207.0407 208.2738 212.9514 230.7381 236.3570 241.6013 248.4802 249.6109 337.6898 618.0190 622.3992 625.2748 629.8272 630.3773 631.9148 632.9994 633.1510 634.5887 634.8685 635.3578 635.6912 636.3268 637.1597 637.2504 638.2058 640.5142 641.7409 642.9841 643.7461 645.7029 647.5966 654.3814 656.1086 658.4010 1215.4397 1216.3005 1564.8718 -0.0000000 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 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.443641 -0.197975 -0.277871 -0.304209 -0.282868 -0.114747 -0.078468 -0.409505 -0.405204 -0.099894 -0.187750 -0.091796 0.032218 -0.167892 -0.233740 0.288974 -0.134789 -0.111195 0.047085 -0.169839 0.282178 0.014592 -0.258127 0.215177 -0.200703 -0.097097 -0.099773 -0.129469 -0.134983 0.096277 0.079433 0.089134 0.079236 0.092945 0.088579 0.096138 0.091833 0.099970 0.102163 0.082202 0.079024 0.109961 0.119992 0.104005 0.112526 0.061209 0.106548 0.119430 0.087463 0.100737 0.094047 0.078853 0.081295 0.120717 0.123768 0.121222 0.122725 0.122595 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 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 13.5564 9.1980 8.2779 8.3042 6.2829 6.1147 6.0785 6.4095 6.4052 6.0999 6.1878 6.0918 5.9678 6.1679 6.2337 5.7110 6.1348 6.1112 5.9529 6.1698 5.7178 5.9854 6.2581 5.7848 6.2007 6.0971 6.0998 6.1295 6.1350 0.9037 0.9206 0.9109 0.9208 0.9071 0.9114 0.9039 0.9082 0.9000 0.8978 0.9178 0.9210 0.8900 0.8800 0.8960 0.8875 0.9388 0.8935 0.8806 0.9125 0.8993 0.9060 0.9211 0.9187 0.8793 0.8762 0.8788 0.8773 0.8774 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4436 -0.1980 -0.2779 -0.3042 -0.2829 -0.1147 -0.0785 -0.4095 -0.4052 -0.0999 -0.1878 -0.0918 0.0322 -0.1679 -0.2337 0.2890 -0.1348 -0.1112 0.0471 -0.1698 0.2822 0.0146 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0.9835 0.9898 1.0108 1.0082 1.0044 1.0161 1.0101 1.0008 1.0018 1.0017 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9429 0.9803 0.9616 0.9614 1.0465 1.1084 0.8916 0.9697 0.9101 0.9286 0.9847 0.9795 0.8876 0.9886 1.0241 1.3705 1.2910 0.9773 0.9738 0.9761 0.9744 0.9735 0.9774 0.8962 0.9953 1.0157 1.4288 0.9839 1.5023 0.9859 1.3324 1.3896 1.3100 0.9784 1.3687 0.9914 1.4249 0.9914 1.4136 0.9676 1.3631 1.4668 0.9808 0.9677 0.9766 0.9752 0.9951 0.9937 0.9960 1.3871 1.3554 1.4430 0.9865 1.4246 0.9692 1.4076 0.9841 1.4355 0.9772 0.9840 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.034502984 -1510.083161584346 -20.67296 20.41658 -0.25638 18.84476 -18.68919 0.15557 6.17912 -6.10477 0.07435 0.30897 0.78533