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:-2.7656,1.362,.3915;.9947,-5.2156,.5574;2.4236,4.4059,.9495;1.6808,-3.1974,-1.0944;-2.3419,-.0832,-.7497;-3.4713,-1.0754,-1.0119;-1.1884,2.3519,.6341;-3.3792,.712,2.0506;-4.0928,2.4395,-.4048;-3.0688,-2.2401,-1.9302;-.6155,2.5723,1.882;-.5014,2.8663,-.4721;-1.9852,-3.0912,-1.331;.5833,3.2616,2.0398;.6868,3.5541,-.3431;1.2471,3.7527,.9199;-.6461,-2.7833,-1.5419;-2.2933,-4.1582,-.4924;.366,-3.4881,-.9059;-1.293,-4.8881,.1306;.028,-4.54,-.0668;3.0494,4.6447,2.1926;4.3432,5.3797,1.9306;2.0892,-1.9041,-.9159;1.5293,-1.0723,.0463;3.1219,-1.4484,-1.7223;1.9976,.225,.1827;3.5908,-.1525,-1.5646;3.0275,.693,-.6201;-1.9758,.3192,-1.7019;-1.4821,-.5956,-.3076;-4.3232,-.561,-1.4667;-3.836,-1.487,-.0657;-3.5962,1.5198,2.7513;-4.3009,.1407,1.9286;-2.6504,.0505,2.5219;-4.3569,3.2825,.2351;-3.7557,2.8513,-1.3575;-5.0076,1.8768,-.5995;-3.9488,-2.8542,-2.1374;-2.7391,-1.837,-2.8916;-1.1018,2.1964,2.7748;-.8971,2.7197,-1.4713;.9813,3.3979,3.0363;1.205,3.9329,-1.2146;-.3784,-1.9637,-2.1986;-3.3285,-4.4253,-.3194;-1.5315,-5.7182,.7821;3.2487,3.6984,2.7101;2.3971,5.2409,2.842;4.1632,6.3324,1.4339;4.8511,5.582,2.8732;5.014,4.7889,1.3078;.7327,-1.4276,.6873;3.5502,-2.1083,-2.4651;1.5472,.8741,.9218;4.3961,.1993,-2.1961;3.3809,1.7095,-.5088; 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 2901.6604073990 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 6.118e-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 0.415 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:-2.7656,1.362,.3915;.9947,-5.2156,.5574;2.4236,4.4059,.9495;1.6808,-3.1974,-1.0944;-2.3419,-.0832,-.7497;-3.4713,-1.0754,-1.0119;-1.1884,2.3519,.6341;-3.3792,.712,2.0506;-4.0928,2.4395,-.4048;-3.0688,-2.2401,-1.9302;-.6155,2.5723,1.882;-.5014,2.8663,-.4721;-1.9852,-3.0912,-1.331;.5833,3.2616,2.0398;.6868,3.5541,-.3431;1.2471,3.7527,.9199;-.6461,-2.7833,-1.5419;-2.2932,-4.1582,-.4924;.366,-3.4881,-.9059;-1.293,-4.8881,.1306;.028,-4.54,-.0668;3.0494,4.6447,2.1926;4.3432,5.3797,1.9306;2.0892,-1.9041,-.9159;1.5293,-1.0723,.0463;3.1219,-1.4484,-1.7223;1.9976,.225,.1827;3.5908,-.1525,-1.5646;3.0275,.693,-.6201;-1.9758,.3192,-1.7019;-1.4821,-.5956,-.3076;-4.3232,-.561,-1.4667;-3.836,-1.487,-.0657;-3.5962,1.5198,2.7513;-4.3009,.1407,1.9286;-2.6504,.0505,2.5219;-4.3569,3.2825,.2351;-3.7557,2.8513,-1.3575;-5.0076,1.8768,-.5995;-3.9488,-2.8542,-2.1374;-2.7391,-1.837,-2.8916;-1.1018,2.1964,2.7748;-.8971,2.7197,-1.4713;.9813,3.3979,3.0363;1.205,3.9329,-1.2146;-.3784,-1.9637,-2.1986;-3.3285,-4.4253,-.3194;-1.5315,-5.7182,.7821;3.2487,3.6984,2.7101;2.3971,5.2409,2.842;4.1632,6.3324,1.4339;4.8511,5.582,2.8732;5.014,4.7889,1.3078;.7327,-1.4276,.6873;3.5502,-2.1083,-2.4651;1.5472,.8741,.9218;4.3961,.1993,-2.1961;3.3809,1.7095,-.5088; 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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131.1584 131.2903 131.5249 131.6354 131.7480 131.8284 132.0157 132.1976 132.4150 132.7035 132.8779 133.2230 133.3185 133.4670 133.6852 133.8078 133.8897 134.0031 134.2909 134.5491 134.7997 134.9055 135.3636 135.7274 135.7719 135.8353 136.1485 136.4219 136.5526 136.6683 136.7332 137.1126 137.3350 137.5312 137.7647 138.1166 138.2968 138.4646 138.5657 138.6918 139.0653 139.0790 139.5026 139.6340 139.8909 140.0537 140.0847 140.2003 140.6527 140.9310 141.1572 141.4998 141.6773 141.9076 142.1087 142.6542 143.0648 143.0867 143.3860 143.5166 143.5340 143.7430 143.8843 144.0271 144.1544 144.5025 144.7585 144.9438 145.1735 145.3957 146.0180 146.4370 146.6188 146.7208 147.1556 147.3289 147.4585 147.5275 147.8081 147.9906 148.0679 148.1847 148.3680 148.4465 148.7458 148.8209 149.1135 149.2126 149.3268 149.6600 149.7399 149.7819 149.9944 150.1870 150.2801 150.4562 150.6686 150.9387 151.2917 151.6110 151.7308 152.0139 152.3640 152.4972 153.0220 153.3064 153.5834 153.6817 154.0354 154.3435 154.7228 155.0329 155.3703 155.6947 155.7741 156.1281 156.1871 156.3259 156.3999 156.8494 156.9557 157.1724 157.2181 157.3231 157.5060 157.5928 157.7011 157.9578 158.4307 158.6931 159.0401 159.3636 159.4938 160.8983 161.5280 161.6983 161.9240 162.4843 162.7946 164.3655 164.5167 164.6202 169.1308 169.1814 169.5653 170.5605 171.7138 173.1749 174.0391 174.4732 176.8815 179.7448 180.6514 182.6227 186.3638 186.6444 186.7438 188.1341 188.6236 189.2519 189.7588 190.2012 190.5636 191.7054 192.7299 193.0033 193.2052 196.2219 196.6216 200.5543 201.9825 203.6103 205.8983 206.8924 207.6233 213.1885 230.2279 236.2963 241.5665 248.2668 249.3272 339.0697 618.1661 619.9360 622.7679 629.8795 630.3092 631.9347 632.7288 632.7600 634.6311 634.6995 635.0255 635.8851 637.3882 637.7619 637.8057 638.8300 639.6829 639.9055 642.7677 642.9674 645.4641 646.3137 654.2468 655.8137 658.5888 1214.6984 1215.2709 1563.5637 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 0.454114 -0.192558 -0.287638 -0.298449 -0.209453 -0.127387 -0.148825 -0.426049 -0.379386 -0.136865 -0.128539 -0.020361 0.108259 -0.205161 -0.301038 0.330995 -0.237681 -0.183712 0.178999 -0.149330 0.183961 0.036512 -0.256522 0.261833 -0.191753 -0.215073 -0.086318 -0.082414 -0.165648 0.074974 0.055106 0.075942 0.073368 0.098352 0.097149 0.103244 0.099456 0.091983 0.089412 0.085813 0.083329 0.110458 0.096637 0.103118 0.111342 0.131100 0.111367 0.120652 0.081215 0.085813 0.087096 0.079018 0.086220 0.129773 0.124053 0.142950 0.122437 0.124108 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 13.5459 9.1926 8.2876 8.2984 6.2095 6.1274 6.1488 6.4260 6.3794 6.1369 6.1285 6.0204 5.8917 6.2052 6.3010 5.6690 6.2377 6.1837 5.8210 6.1493 5.8160 5.9635 6.2565 5.7382 6.1918 6.2151 6.0863 6.0824 6.1656 0.9250 0.9449 0.9241 0.9266 0.9016 0.9029 0.8968 0.9005 0.9080 0.9106 0.9142 0.9167 0.8895 0.9034 0.8969 0.8887 0.8689 0.8886 0.8793 0.9188 0.9142 0.9129 0.9210 0.9138 0.8702 0.8759 0.8570 0.8776 0.8759 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 0.4541 -0.1926 -0.2876 -0.2984 -0.2095 -0.1274 -0.1488 -0.4260 -0.3794 -0.1369 -0.1285 -0.0204 0.1083 -0.2052 -0.3010 0.3310 -0.2377 -0.1837 0.1790 -0.1493 0.1840 0.0365 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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 -0.032184581 -1510.081887151413 -13.75349 13.23479 -0.51870 30.48409 -29.48445 0.99964 4.97015 -4.63184 0.33831 1.17591 2.98894