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:-3.5694,1.253,.8344;1.8628,-3.7557,.3941;2.1608,3.0984,.2527;1.5979,-1.8346,-1.5574;-3.6494,-.5897,.4026;-3.5776,-.8725,-1.0977;-1.8006,1.8541,.6227;-4.1035,1.5036,2.6248;-4.7068,2.2204,-.317;-3.2551,-2.3304,-1.4383;-1.2014,1.9464,-.6326;-1.0041,2.2035,1.7185;-1.8906,-2.742,-.9578;.118,2.3412,-.8048;.306,2.6176,1.5723;.8843,2.6877,.3049;-.7545,-2.1057,-1.4544;-1.7262,-3.7192,.0143;.5101,-2.437,-1.0052;-.4632,-4.0659,.4765;.643,-3.4285,-.0374;2.8634,3.0055,-.9709;4.2688,3.5105,-.7453;2.4653,-1.1617,-.7422;3.7892,-1.1025,-1.1554;2.0597,-.5297,.4251;4.7166,-.4271,-.3789;3.0025,.1329,1.1965;4.3319,.1813,.8076;-2.8149,-1.0782,.9169;-4.5595,-1.0359,.8173;-2.8202,-.2406,-1.5711;-4.5245,-.5969,-1.569;-4.021,2.5476,2.9303;-5.1449,1.2074,2.7614;-3.5078,.9079,3.3182;-4.7082,3.2824,-.0682;-4.3984,2.1355,-1.3605;-5.737,1.8646,-.2549;-4.0117,-2.985,-.9983;-3.3201,-2.4693,-2.5216;-1.7709,1.7105,-1.5246;-1.4135,2.1582,2.721;.5278,2.3787,-1.8046;.8978,2.8951,2.4357;-.84,-1.332,-2.2082;-2.5941,-4.2221,.4213;-.334,-4.8317,1.2297;2.3713,3.6091,-1.7433;2.8802,1.9656,-1.3178;4.8363,3.4416,-1.6731;4.2697,4.5523,-.4253;4.7831,2.915,.0071;4.085,-1.597,-2.0712;1.0215,-.5392,.7324;5.7502,-.3909,-.6974;2.6842,.6228,2.1066;5.0606,.6949,1.4202; 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 2999.3302017622 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 5.888e-06 Time for diagonalization 0.389 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.418 sec Total time needed 0.815 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:-3.5694,1.253,.8344;1.8628,-3.7557,.3941;2.1608,3.0984,.2527;1.5979,-1.8346,-1.5574;-3.6494,-.5897,.4026;-3.5776,-.8725,-1.0977;-1.8006,1.8541,.6227;-4.1035,1.5036,2.6248;-4.7068,2.2204,-.317;-3.2551,-2.3304,-1.4383;-1.2014,1.9464,-.6326;-1.0041,2.2035,1.7185;-1.8906,-2.742,-.9578;.118,2.3412,-.8048;.306,2.6176,1.5723;.8843,2.6877,.3049;-.7545,-2.1057,-1.4544;-1.7262,-3.7192,.0143;.5101,-2.437,-1.0052;-.4632,-4.0659,.4765;.643,-3.4285,-.0374;2.8634,3.0055,-.9709;4.2688,3.5105,-.7453;2.4653,-1.1617,-.7422;3.7892,-1.1025,-1.1554;2.0597,-.5297,.4251;4.7166,-.4271,-.3789;3.0025,.1329,1.1965;4.3319,.1813,.8076;-2.8149,-1.0782,.9169;-4.5595,-1.0359,.8173;-2.8202,-.2406,-1.5711;-4.5245,-.5969,-1.569;-4.021,2.5476,2.9303;-5.1449,1.2074,2.7614;-3.5078,.9079,3.3182;-4.7082,3.2824,-.0682;-4.3984,2.1355,-1.3605;-5.737,1.8646,-.2549;-4.0117,-2.985,-.9983;-3.3201,-2.4693,-2.5216;-1.7709,1.7105,-1.5246;-1.4135,2.1582,2.7209;.5278,2.3787,-1.8046;.8978,2.8951,2.4357;-.84,-1.332,-2.2082;-2.5941,-4.2221,.4213;-.334,-4.8317,1.2297;2.3713,3.6091,-1.7433;2.8802,1.9656,-1.3178;4.8363,3.4416,-1.6731;4.2697,4.5523,-.4253;4.7831,2.915,.0071;4.085,-1.597,-2.0712;1.0215,-.5392,.7324;5.7502,-.3909,-.6974;2.6842,.6228,2.1066;5.0606,.6949,1.4202; 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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131.2203 131.3871 131.6194 131.7754 131.8633 131.9133 132.1288 132.2598 132.5739 132.6668 132.8543 133.0121 133.2131 133.5967 133.8843 134.0802 134.2100 134.3735 134.7123 134.8123 135.0092 135.1216 135.5181 135.7817 135.8445 136.0333 136.2015 136.3275 136.4763 136.8069 136.9374 137.4104 137.7761 137.9695 138.0331 138.2892 138.4015 138.7701 138.8862 138.9800 139.0669 139.3090 139.5133 139.7267 139.9304 140.1726 140.2151 140.3388 140.4509 141.3114 141.3489 141.7464 141.8792 142.2048 142.5717 142.8792 143.1213 143.2004 143.3354 143.4808 143.6381 143.7113 144.0014 144.2534 144.5349 144.6977 144.8230 144.8950 144.9642 145.4376 145.6753 146.1296 146.5278 146.7716 147.0356 147.2485 147.4489 147.6676 147.9722 148.1391 148.2501 148.4606 148.6369 148.7253 148.8291 149.0971 149.1401 149.4742 149.5795 149.6626 149.9098 150.0707 150.2626 150.2944 150.7197 150.9618 151.0130 151.1890 151.3007 151.5693 152.0418 152.2044 152.2837 152.7737 152.9396 153.3604 153.8570 154.0801 154.2729 154.4912 154.5335 155.0255 155.2486 155.4178 155.7440 156.1477 156.2354 156.4862 156.7792 156.8284 156.8932 157.1645 157.2383 157.7232 157.8170 158.1172 158.3489 158.5546 158.8092 158.9037 159.3265 159.4360 159.6092 160.4682 161.1689 161.7437 162.0102 162.8647 163.1373 164.1126 165.1387 165.3219 169.1328 169.5222 169.8328 170.7002 171.8118 171.9338 174.3051 175.1963 176.8741 180.0847 180.4767 183.3131 186.0799 186.5590 188.1069 188.3116 189.1238 189.1718 189.8009 190.3249 190.7030 191.9155 192.5125 193.1971 193.6222 195.9464 196.6405 200.3226 201.6913 203.8840 206.6771 206.9733 208.7098 213.0494 230.7932 236.3455 241.6582 248.4363 249.5380 338.5723 618.1434 621.6651 624.3549 629.9501 630.4016 632.1598 632.9015 633.3017 634.6082 635.0121 635.5440 636.2708 637.0934 637.5848 637.8471 638.5404 640.6237 640.9450 642.2584 643.6822 645.2928 647.0613 654.4195 655.9124 658.8736 1215.3766 1215.7884 1565.0344 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 0.438319 -0.195383 -0.282292 -0.303809 -0.223994 -0.123101 -0.109434 -0.438511 -0.388326 -0.128757 -0.159026 -0.037491 0.016524 -0.205648 -0.279347 0.317767 -0.199786 -0.133305 0.130149 -0.148575 0.260777 0.018825 -0.268928 0.228797 -0.181267 -0.091498 -0.108142 -0.131430 -0.184305 0.085021 0.077244 0.051249 0.088740 0.099602 0.096496 0.092450 0.103651 0.090812 0.096810 0.071155 0.098852 0.116547 0.111809 0.100824 0.114513 0.107067 0.108080 0.121747 0.097489 0.093114 0.080329 0.092147 0.089683 0.120957 0.127909 0.122689 0.122983 0.131224 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 13.5617 9.1954 8.2823 8.3038 6.2240 6.1231 6.1094 6.4385 6.3883 6.1288 6.1590 6.0375 5.9835 6.2056 6.2793 5.6822 6.1998 6.1333 5.8699 6.1486 5.7392 5.9812 6.2689 5.7712 6.1813 6.0915 6.1081 6.1314 6.1843 0.9150 0.9228 0.9488 0.9113 0.9004 0.9035 0.9075 0.8963 0.9092 0.9032 0.9288 0.9011 0.8835 0.8882 0.8992 0.8855 0.8929 0.8919 0.8783 0.9025 0.9069 0.9197 0.9079 0.9103 0.8790 0.8721 0.8773 0.8770 0.8688 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 0.4383 -0.1954 -0.2823 -0.3038 -0.2240 -0.1231 -0.1094 -0.4385 -0.3883 -0.1288 -0.1590 -0.0375 0.0165 -0.2056 -0.2793 0.3178 -0.1998 -0.1333 0.1301 -0.1486 0.2608 0.0188 -0.2689 0.2288 -0.1813 -0.0915 -0.1081 -0.1314 -0.1843 0.0850 0.0772 0.0512 0.0887 0.0996 0.0965 0.0925 0.1037 0.0908 0.0968 0.0712 0.0989 0.1165 0.1118 0.1008 0.1145 0.1071 0.1081 0.1217 0.0975 0.0931 0.0803 0.0921 0.0897 0.1210 0.1279 0.1227 0.1230 0.1312 4.1664 1.0982 2.0981 2.0979 3.8031 3.8773 3.8190 3.9315 3.8867 3.8984 3.9748 3.8475 3.6970 3.9149 4.0431 3.7846 3.9642 3.9097 3.8296 3.9473 3.9976 3.8155 3.9727 3.8091 3.9987 3.8253 3.9200 3.8971 3.9103 1.0177 1.0130 1.0150 1.0094 1.0116 1.0168 1.0123 1.0134 1.0110 1.0090 1.0124 1.0036 0.9864 0.9952 1.0217 1.0196 1.0227 1.0114 1.0074 0.9924 0.9835 1.0073 1.0077 1.0092 1.0149 1.0070 1.0000 1.0076 0.9973 4.1664 1.0982 2.0981 2.0979 3.8031 3.8773 3.8190 3.9315 3.8867 3.8984 3.9748 3.8475 3.6970 3.9149 4.0431 3.7846 3.9642 3.9097 3.8296 3.9473 3.9976 3.8155 3.9727 3.8091 3.9987 3.8253 3.9200 3.8971 3.9103 1.0177 1.0130 1.0150 1.0094 1.0116 1.0168 1.0123 1.0134 1.0110 1.0090 1.0124 1.0036 0.9864 0.9952 1.0217 1.0196 1.0227 1.0114 1.0074 0.9924 0.9835 1.0073 1.0077 1.0092 1.0149 1.0070 1.0000 1.0076 0.9973 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9366 1.0088 0.9719 0.9638 1.0429 1.1077 0.8824 0.9545 0.9661 0.9103 0.9783 0.9781 0.9327 1.0070 0.9964 1.3748 1.3191 0.9802 0.9740 0.9786 0.9736 0.9708 0.9751 0.9009 1.0180 1.0103 1.4648 0.9584 1.4828 0.9758 1.3637 1.3839 1.2964 0.9745 1.3455 0.9936 1.4234 0.9681 1.4072 0.9793 1.3512 1.4643 0.9778 0.9655 0.9783 0.9781 0.9925 0.9941 0.9909 1.4074 1.3575 1.4548 0.9792 1.3665 0.9676 1.3931 0.9858 1.4128 0.9868 0.9969 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 -0.035170889 -1510.084275423181 -17.72875 17.29937 -0.42938 20.80622 -20.62864 0.17758 0.14344 -0.36296 -0.21952 0.51390 1.30622