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:-4.2016,1.6263,.608;2.2727,-3.724,-.6972;1.7583,2.5982,.4132;2.0037,-1.3254,.5565;-4.4914,-.1905,1.12;-3.2802,-1.1162,1.0003;-2.36,2.0016,.5822;-5.055,2.7464,1.8617;-4.9221,1.9392,-1.1067;-2.7838,-1.2895,-.4359;-1.5859,1.9023,1.7366;-1.6828,2.3252,-.5981;-1.4422,-1.9628,-.516;-.2098,2.0904,1.7311;-.3169,2.5262,-.6293;.4386,2.4034,.5376;-.3227,-1.3316,.0266;-1.2748,-3.1992,-1.1235;.9243,-1.9234,-.0267;-.0247,-3.802,-1.194;1.0628,-3.1612,-.6454;2.6012,2.3478,1.521;4.0251,2.5976,1.0869;2.9914,-.8583,-.2685;2.7058,-.1863,-1.4485;4.3041,-1.0368,.1435;3.7495,.3008,-2.2206;5.3371,-.5404,-.6356;5.0667,.1264,-1.8224;-4.8452,-.2005,2.1556;-5.3242,-.5871,.5285;-3.5141,-2.1025,1.4115;-2.4652,-.7261,1.6143;-4.9538,3.7977,1.5897;-6.1214,2.5256,1.9366;-4.6296,2.6277,2.8598;-5.9972,1.7515,-1.1093;-4.7748,2.9713,-1.4291;-4.4839,1.2891,-1.866;-3.5212,-1.8543,-1.0127;-2.708,-.3107,-.9185;-2.0558,1.6596,2.6842;-2.232,2.4175,-1.5282;.338,1.9852,2.6574;.1859,2.7741,-1.5553;-.4161,-.3614,.5007;-2.1295,-3.7068,-1.5527;.1049,-4.7668,-1.6659;2.4797,1.313,1.8614;2.3378,3.0058,2.3584;4.1681,3.6335,.78;4.7023,2.3951,1.9166;4.3043,1.9474,.2595;1.6799,-.0338,-1.7587;4.5068,-1.569,1.0636;3.5265,.8275,-3.1391;6.3608,-.6846,-.3157;5.8755,.5088,-2.4302; 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 2992.1165885248 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 5.276e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.436 sec Total time needed 0.836 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:-4.2016,1.6263,.608;2.2727,-3.724,-.6972;1.7583,2.5982,.4132;2.0037,-1.3254,.5565;-4.4914,-.1905,1.12;-3.2802,-1.1162,1.0003;-2.36,2.0016,.5822;-5.055,2.7464,1.8617;-4.9221,1.9392,-1.1067;-2.7838,-1.2895,-.4359;-1.5859,1.9023,1.7366;-1.6828,2.3252,-.5981;-1.4422,-1.9628,-.516;-.2098,2.0904,1.7311;-.3169,2.5262,-.6293;.4386,2.4034,.5376;-.3227,-1.3316,.0266;-1.2748,-3.1992,-1.1235;.9243,-1.9234,-.0267;-.0247,-3.802,-1.194;1.0628,-3.1612,-.6454;2.6012,2.3478,1.521;4.0251,2.5976,1.0869;2.9914,-.8583,-.2685;2.7058,-.1863,-1.4485;4.3041,-1.0368,.1435;3.7495,.3008,-2.2206;5.3371,-.5404,-.6356;5.0667,.1264,-1.8224;-4.8452,-.2005,2.1556;-5.3242,-.5871,.5285;-3.5141,-2.1025,1.4115;-2.4652,-.7261,1.6143;-4.9538,3.7977,1.5897;-6.1214,2.5256,1.9366;-4.6296,2.6277,2.8598;-5.9972,1.7515,-1.1093;-4.7748,2.9713,-1.4291;-4.4839,1.2891,-1.866;-3.5212,-1.8543,-1.0127;-2.708,-.3107,-.9185;-2.0558,1.6596,2.6842;-2.232,2.4175,-1.5282;.338,1.9852,2.6574;.1859,2.7741,-1.5553;-.4161,-.3614,.5007;-2.1295,-3.7068,-1.5527;.1049,-4.7668,-1.6659;2.4797,1.313,1.8614;2.3378,3.0058,2.3584;4.1681,3.6335,.78;4.7023,2.3951,1.9166;4.3043,1.9474,.2595;1.6799,-.0338,-1.7587;4.5068,-1.569,1.0636;3.5265,.8275,-3.1391;6.3608,-.6846,-.3157;5.8755,.5088,-2.4302; 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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131.2494 131.3769 131.4726 131.7459 131.8500 131.9893 132.0754 132.4069 132.4269 132.6695 132.7794 132.9615 133.0660 133.2816 133.9851 134.2364 134.4136 134.8626 135.0427 135.2432 135.4076 135.5316 135.5850 135.7534 136.0341 136.3885 136.5002 136.5459 136.8363 137.1999 137.3333 137.5178 137.5973 137.8746 138.1217 138.3517 138.5903 138.7353 138.7843 138.8192 138.9824 139.2540 139.4519 139.8604 139.9608 140.2296 140.3005 140.6761 140.9818 141.1464 141.4373 141.6128 142.0044 142.0450 142.4829 142.8523 143.0546 143.2072 143.3513 143.6133 143.7792 143.9574 144.1216 144.2900 144.5056 144.6828 144.9898 145.1061 145.1574 145.3167 145.7659 146.1492 146.4291 146.7084 147.0379 147.2358 147.4539 147.9066 148.0217 148.2808 148.4104 148.4967 148.8240 148.9552 149.0469 149.1393 149.1448 149.4751 149.6714 149.7938 149.8493 150.2766 150.3795 150.5305 150.7422 150.9388 151.1408 151.2584 151.7199 151.8936 152.2385 152.3063 152.7989 152.9753 153.4092 153.7584 153.8895 154.0488 154.2331 154.8577 155.0381 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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 0.437111 -0.198314 -0.274341 -0.309695 -0.280759 -0.114284 -0.076078 -0.408271 -0.404913 -0.097714 -0.192170 -0.082134 0.041095 -0.163568 -0.249388 0.288496 -0.178121 -0.116202 0.075818 -0.169884 0.284883 0.003300 -0.247358 0.206286 -0.088689 -0.189762 -0.136208 -0.100393 -0.127118 0.096233 0.079587 0.088945 0.079315 0.095990 0.092613 0.088474 0.099932 0.101689 0.093452 0.082797 0.074352 0.110431 0.119410 0.104106 0.114727 0.076029 0.106196 0.119046 0.093499 0.101379 0.090348 0.079867 0.075997 0.120043 0.120263 0.120367 0.120523 0.122768 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 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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 -0.035418872 -1510.083187024630 -20.65595 20.33351 -0.32244 19.51671 -19.27945 0.23725 5.55403 -5.47034 0.08369 0.40897 1.03953