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:-2.8038,1.4125,.2787;1.0676,-5.0704,.716;2.3913,3.8374,2.1914;1.7071,-3.1641,-1.0603;-2.3325,-.1401,-.6886;-3.4821,-1.0876,-1.0207;-1.2146,2.2272,.8625;-3.8533,.9315,1.7701;-3.7685,2.5977,-.8242;-3.0632,-2.2906,-1.8809;-.7068,3.3848,.283;-.4569,1.6567,1.8933;-1.969,-3.0965,-1.2408;.4919,3.9593,.6925;.7347,2.2072,2.3196;1.2225,3.3706,1.72;-.6374,-2.7932,-1.502;-2.2529,-4.0995,-.321;.396,-3.4372,-.8371;-1.2305,-4.776,.3278;.0823,-4.4354,.0767;2.9831,4.962,1.577;4.3205,5.2049,2.2366;2.09,-1.8688,-1.2779;3.0558,-1.6477,-2.2486;1.5766,-.8075,-.5417;3.5066,-.3569,-2.4821;2.021,.4799,-.7978;2.9863,.7114,-1.7672;-1.8175,.1719,-1.6049;-1.5759,-.6721,-.1042;-4.2757,-.5528,-1.5521;-3.9339,-1.4558,-.0948;-3.3474,.2052,2.4085;-4.0851,1.8007,2.387;-4.8008,.4849,1.4637;-4.7019,2.1425,-1.1601;-4.0293,3.5178,-.2989;-3.2083,2.8744,-1.719;-3.936,-2.9223,-2.0639;-2.7316,-1.9293,-2.858;-1.2518,3.8735,-.5162;-.8031,.7535,2.3845;.8317,4.8631,.2053;1.3057,1.7469,3.1157;-.3985,-2.0202,-2.2225;-3.2816,-4.3593,-.1044;-1.4455,-5.5608,1.0407;2.3389,5.843,1.6856;3.1173,4.7861,.5025;4.801,6.0752,1.7902;4.2069,5.3938,3.3035;4.9839,4.3505,2.1078;3.4496,-2.4847,-2.8099;.8334,-.9743,.2271;4.2631,-.1885,-3.2373;1.6083,1.3016,-.2276;3.332,1.7182,-1.9594; 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 2886.9367626957 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 6.423e-06 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.454 sec Total time needed 0.849 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:-2.8038,1.4125,.2787;1.0676,-5.0704,.716;2.3913,3.8374,2.1914;1.7071,-3.1641,-1.0603;-2.3325,-.1401,-.6886;-3.4821,-1.0876,-1.0207;-1.2146,2.2272,.8625;-3.8533,.9315,1.7701;-3.7685,2.5977,-.8242;-3.0632,-2.2906,-1.8809;-.7068,3.3848,.283;-.4569,1.6567,1.8933;-1.969,-3.0965,-1.2408;.4919,3.9593,.6925;.7347,2.2072,2.3196;1.2225,3.3706,1.72;-.6374,-2.7932,-1.502;-2.2529,-4.0995,-.321;.396,-3.4372,-.8371;-1.2305,-4.776,.3278;.0823,-4.4354,.0767;2.9831,4.962,1.577;4.3205,5.2049,2.2366;2.09,-1.8688,-1.2779;3.0558,-1.6477,-2.2486;1.5766,-.8075,-.5417;3.5066,-.3569,-2.4821;2.021,.4799,-.7978;2.9863,.7114,-1.7672;-1.8175,.1719,-1.6049;-1.5759,-.6721,-.1042;-4.2757,-.5528,-1.5521;-3.9339,-1.4558,-.0948;-3.3474,.2052,2.4085;-4.0851,1.8007,2.387;-4.8008,.4849,1.4637;-4.7019,2.1425,-1.1601;-4.0293,3.5178,-.2989;-3.2083,2.8744,-1.719;-3.936,-2.9223,-2.0639;-2.7316,-1.9293,-2.858;-1.2518,3.8735,-.5162;-.8031,.7535,2.3845;.8317,4.8631,.2053;1.3057,1.7469,3.1157;-.3985,-2.0202,-2.2225;-3.2816,-4.3593,-.1044;-1.4455,-5.5608,1.0407;2.3389,5.843,1.6856;3.1173,4.7861,.5025;4.801,6.0752,1.7902;4.2069,5.3938,3.3035;4.9839,4.3505,2.1078;3.4496,-2.4847,-2.8099;.8334,-.9743,.2271;4.2631,-.1885,-3.2373;1.6083,1.3016,-.2276;3.332,1.7182,-1.9594; 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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131.2704 131.4446 131.5403 131.7374 131.8017 131.9098 132.0180 132.1646 132.3078 132.4348 132.7987 132.9197 133.2282 133.2667 133.5914 133.6821 133.8525 134.1193 134.3237 134.5028 134.6595 135.0831 135.2648 135.5750 135.7651 135.8208 136.0157 136.2946 136.4927 136.5614 136.8436 136.9027 137.3111 137.7108 137.7981 138.2329 138.2498 138.4947 138.6084 138.6357 138.9430 139.2190 139.5592 139.7719 139.9873 140.1142 140.1458 140.3624 140.3824 140.9873 141.3180 141.4493 141.7889 141.9029 142.2183 142.7269 143.0183 143.2470 143.4423 143.4940 143.5120 143.6990 143.8062 143.9761 144.2010 144.4219 144.6688 144.8976 144.9855 145.1464 146.0670 146.4804 146.5666 146.8735 147.0571 147.1149 147.4751 147.6745 147.7953 148.0066 148.0452 148.0563 148.1483 148.3673 148.6703 148.8607 148.9173 149.1114 149.3347 149.4536 149.5900 149.9010 150.0197 150.2584 150.4220 150.5630 150.7464 151.1442 151.2492 151.5587 151.7897 152.0219 152.3773 152.4786 152.9776 153.2705 153.5945 153.6300 153.7380 154.3345 154.8072 154.8398 155.3518 155.5710 155.7626 155.9759 156.1162 156.3194 156.4444 156.8038 156.9693 157.1572 157.2228 157.4124 157.4923 157.5878 157.7218 157.9171 158.2981 158.6547 158.7578 159.1946 159.3619 160.7224 161.6745 161.7558 161.8721 162.7114 162.8647 163.5262 164.6493 165.0780 168.8412 169.0879 169.5232 171.0118 171.6946 172.9837 174.0053 174.3322 176.4539 179.7395 180.5698 182.8304 186.4359 186.6032 186.6971 188.2527 188.5842 189.3399 189.7934 190.1329 190.5635 191.5774 192.7871 193.1338 193.2069 195.9658 196.3851 200.6097 202.3466 203.5498 206.0074 206.9853 207.5452 213.2710 230.2349 236.3015 241.5571 248.3094 249.3393 338.9637 618.4850 619.5723 623.7763 629.8882 630.4613 631.7784 632.6432 632.7316 634.4724 634.6234 635.2053 635.7775 637.2350 637.4696 637.6423 639.0743 639.7385 640.2002 642.7278 643.3637 645.3575 646.2844 654.1540 655.8676 658.4857 1214.2846 1215.1825 1563.4868 -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 0.459021 -0.193407 -0.278927 -0.294568 -0.202798 -0.137168 -0.109865 -0.402611 -0.420764 -0.139150 -0.120015 -0.141665 0.104943 -0.197545 -0.215308 0.301525 -0.246738 -0.186265 0.203508 -0.143908 0.171649 0.043782 -0.256564 0.286769 -0.230022 -0.224231 -0.059497 0.022077 -0.220262 0.082851 0.055813 0.075089 0.076105 0.095399 0.106386 0.095215 0.094854 0.105217 0.092298 0.086214 0.082399 0.107584 0.108919 0.102425 0.114376 0.126285 0.110875 0.120122 0.079756 0.075907 0.077286 0.087377 0.088030 0.124485 0.137566 0.122787 0.079373 0.117015 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 13.5410 9.1934 8.2789 8.2946 6.2028 6.1372 6.1099 6.4026 6.4208 6.1392 6.1200 6.1417 5.8951 6.1975 6.2153 5.6985 6.2467 6.1863 5.7965 6.1439 5.8284 5.9562 6.2566 5.7132 6.2300 6.2242 6.0595 5.9779 6.2203 0.9171 0.9442 0.9249 0.9239 0.9046 0.8936 0.9048 0.9051 0.8948 0.9077 0.9138 0.9176 0.8924 0.8911 0.8976 0.8856 0.8737 0.8891 0.8799 0.9202 0.9241 0.9227 0.9126 0.9120 0.8755 0.8624 0.8772 0.9206 0.8830 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 0.4590 -0.1934 -0.2789 -0.2946 -0.2028 -0.1372 -0.1099 -0.4026 -0.4208 -0.1392 -0.1200 -0.1417 0.1049 -0.1975 -0.2153 0.3015 -0.2467 -0.1863 0.2035 -0.1439 0.1716 0.0438 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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 -0.031284447 -1510.080708755406 -14.32077 13.83842 -0.48235 32.05383 -30.72050 1.33333 -0.29136 -0.10947 -0.40083 1.47347 3.74526