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:-3.6921,-.2576,.7564;2.9498,.773,.3069;.922,2.6187,3.3881;2.1721,-1.4958,-.8696;-3.1661,-.5283,-1.0368;-3.0029,.7878,-1.8092;-2.274,.634,1.6011;-3.9913,-1.9192,1.594;-5.256,.791,.8283;-1.7781,.8136,-2.7298;-1.0694,-.0286,1.8255;-2.3391,1.9711,2.0012;-.4926,.8013,-1.9486;.0181,.5869,2.4262;-1.2666,2.6105,2.594;-.0748,1.921,2.8131;.2748,-.3513,-1.8411;-.081,1.9419,-1.263;1.4349,-.3717,-1.0749;1.0749,1.9387,-.5041;1.8298,.7868,-.4268;2.1348,1.9598,3.6937;3.0557,2.9597,4.353;2.4526,-2.3285,-1.913;2.7379,-1.8605,-3.1897;2.4914,-3.6882,-1.6373;3.0583,-2.7677,-4.1883;2.822,-4.5822,-2.6435;3.1017,-4.1289,-3.9242;-2.2126,-1.0658,-.9933;-3.8547,-1.1968,-1.561;-2.9194,1.6408,-1.1261;-3.9011,.9768,-2.4021;-4.799,-2.471,1.1097;-3.1044,-2.5543,1.5641;-4.2618,-1.7914,2.6428;-5.1392,1.747,.3147;-6.0907,.2726,.3535;-5.5505,1.0055,1.8566;-1.8126,-.0397,-3.4119;-1.8145,1.7108,-3.3538;-.9553,-1.0648,1.5253;-3.2531,2.5357,1.8551;.9267,.019,2.5713;-1.3389,3.6468,2.899;-.0331,-1.2529,-2.3579;-.6746,2.8457,-1.3149;1.3928,2.8225,.0326;2.5966,1.5613,2.7843;1.9496,1.1128,4.3656;4.0007,2.4793,4.6055;3.2716,3.796,3.6887;2.6216,3.3537,5.2714;2.7165,-.7997,-3.4046;2.2686,-4.0353,-.6369;3.2826,-2.4016,-5.1816;2.8535,-5.6413,-2.4237;3.3545,-4.8294,-4.7087; 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 2954.8863687594 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 5.331e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.398 sec Total time needed 0.790 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:-3.6921,-.2576,.7564;2.9498,.773,.3069;.922,2.6187,3.3881;2.1721,-1.4958,-.8696;-3.1661,-.5283,-1.0368;-3.0029,.7878,-1.8092;-2.274,.634,1.6011;-3.9913,-1.9192,1.594;-5.256,.791,.8283;-1.7781,.8136,-2.7298;-1.0694,-.0286,1.8255;-2.3391,1.9711,2.0012;-.4926,.8013,-1.9486;.0181,.5869,2.4262;-1.2666,2.6105,2.594;-.0748,1.921,2.8131;.2748,-.3513,-1.8411;-.081,1.9419,-1.263;1.4349,-.3717,-1.0749;1.0749,1.9387,-.5041;1.8298,.7868,-.4268;2.1348,1.9598,3.6937;3.0557,2.9597,4.353;2.4526,-2.3285,-1.913;2.7379,-1.8605,-3.1897;2.4914,-3.6882,-1.6373;3.0583,-2.7677,-4.1883;2.822,-4.5822,-2.6435;3.1017,-4.1289,-3.9242;-2.2126,-1.0658,-.9933;-3.8547,-1.1968,-1.561;-2.9194,1.6408,-1.1261;-3.9011,.9768,-2.4021;-4.799,-2.471,1.1097;-3.1044,-2.5543,1.5641;-4.2618,-1.7914,2.6428;-5.1392,1.747,.3147;-6.0907,.2726,.3535;-5.5505,1.0055,1.8566;-1.8126,-.0397,-3.4119;-1.8145,1.7108,-3.3538;-.9553,-1.0648,1.5253;-3.2531,2.5357,1.8551;.9267,.019,2.5713;-1.3389,3.6468,2.899;-.0331,-1.2529,-2.3579;-.6746,2.8457,-1.3149;1.3928,2.8225,.0326;2.5966,1.5613,2.7843;1.9496,1.1128,4.3656;4.0007,2.4793,4.6055;3.2716,3.796,3.6887;2.6216,3.3537,5.2714;2.7165,-.7997,-3.4046;2.2686,-4.0353,-.6369;3.2826,-2.4016,-5.1816;2.8535,-5.6413,-2.4237;3.3545,-4.8294,-4.7087; 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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131.1725 131.3124 131.4870 131.6343 131.8747 131.9810 132.0496 132.2012 132.4384 132.5525 132.6553 132.9441 133.1204 133.2836 133.6244 133.9623 134.0127 134.3505 134.6623 134.7538 134.9409 135.1072 135.3575 135.5290 135.6897 135.9404 136.0955 136.1690 136.6315 136.8772 137.1994 137.3848 137.7467 137.8252 138.0107 138.1338 138.4550 138.5255 138.6911 138.8137 139.1234 139.2203 139.3207 139.6517 139.9179 139.9875 140.2948 140.3738 141.0393 141.1464 141.4413 141.6414 141.9092 142.0903 142.3591 142.7928 143.0671 143.3428 143.4794 143.5314 143.7317 143.9306 144.0970 144.1784 144.3087 144.4904 144.5270 144.7090 144.7556 145.0154 145.8336 146.0459 146.3201 146.6391 146.9505 147.1895 147.3013 147.6730 147.8575 148.0144 148.0672 148.1079 148.2692 148.3797 148.4510 148.8529 148.9502 149.1496 149.3311 149.5691 149.8529 149.8893 150.0962 150.1863 150.3824 150.5790 150.6389 150.8504 151.1023 151.4254 151.6418 151.8516 152.2288 152.5602 152.8112 153.1665 153.4668 153.5955 153.7639 154.0244 154.3428 154.3993 155.2877 155.3584 156.0034 156.2593 156.2991 156.5605 156.6298 156.7973 156.9728 157.0745 157.1359 157.3699 157.6127 157.9532 158.0765 158.2474 158.4236 158.7333 158.9489 159.1705 159.5438 160.4785 161.8026 162.1036 162.1495 162.7451 163.1501 163.6640 164.7956 164.8092 169.0349 169.2372 169.7545 170.7757 171.9504 172.9367 174.2357 174.3847 176.5825 180.0095 180.5438 182.5959 186.2871 186.9507 187.5849 188.7009 188.9366 189.2108 189.6905 190.4850 190.5367 191.4262 192.5649 193.0404 193.1848 195.8920 196.3162 200.5906 202.4321 203.7382 206.2237 206.8658 208.1262 212.9380 230.4431 236.2987 241.9298 248.8350 249.5691 339.2053 618.7190 620.1476 625.4314 630.3939 631.0612 631.8601 633.2222 633.4117 634.2471 635.1008 635.2706 636.1061 636.8677 637.2703 638.1227 638.5214 639.9849 640.2851 642.9081 643.4338 645.6879 646.4658 654.7394 656.3147 658.0708 1214.6538 1215.5302 1566.2437 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 0.422234 -0.207346 -0.285389 -0.299015 -0.250812 -0.105882 -0.085398 -0.399883 -0.404041 -0.137335 -0.150317 -0.064246 0.139442 -0.228548 -0.242764 0.313885 -0.236935 -0.222705 0.218394 -0.096956 0.143879 0.034872 -0.256179 0.254323 -0.158290 -0.220527 -0.119762 -0.089619 -0.146535 0.068030 0.088506 0.053221 0.087342 0.091235 0.087200 0.097997 0.088760 0.098271 0.104108 0.079808 0.093101 0.100049 0.111397 0.114020 0.111120 0.127845 0.107240 0.125581 0.083843 0.083559 0.079482 0.083542 0.085365 0.131335 0.123001 0.126710 0.125091 0.124700 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 13.5778 9.2073 8.2854 8.2990 6.2508 6.1059 6.0854 6.3999 6.4040 6.1373 6.1503 6.0642 5.8606 6.2285 6.2428 5.6861 6.2369 6.2227 5.7816 6.0970 5.8561 5.9651 6.2562 5.7457 6.1583 6.2205 6.1198 6.0896 6.1465 0.9320 0.9115 0.9468 0.9127 0.9088 0.9128 0.9020 0.9112 0.9017 0.8959 0.9202 0.9069 0.9000 0.8886 0.8860 0.8889 0.8722 0.8928 0.8744 0.9162 0.9164 0.9205 0.9165 0.9146 0.8687 0.8770 0.8733 0.8749 0.8753 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 0.4222 -0.2073 -0.2854 -0.2990 -0.2508 -0.1059 -0.0854 -0.3999 -0.4040 -0.1373 -0.1503 -0.0642 0.1394 -0.2285 -0.2428 0.3139 -0.2369 -0.2227 0.2184 -0.0970 0.1439 0.0349 -0.2562 0.2543 -0.1583 -0.2205 -0.1198 -0.0896 -0.1465 0.0680 0.0885 0.0532 0.0873 0.0912 0.0872 0.0980 0.0888 0.0983 0.1041 0.0798 0.0931 0.1000 0.1114 0.1140 0.1111 0.1278 0.1072 0.1256 0.0838 0.0836 0.0795 0.0835 0.0854 0.1313 0.1230 0.1267 0.1251 0.1247 4.2018 1.0843 2.1078 2.1019 3.8196 3.8822 3.7520 3.9048 3.9116 3.8951 3.9813 3.8619 3.5788 3.8826 4.0567 3.7983 3.9337 3.9665 3.7176 3.8090 4.0344 3.8337 3.9838 3.8109 3.9273 4.0429 3.9469 3.9377 3.9624 1.0221 1.0143 1.0105 1.0102 1.0133 1.0153 1.0115 1.0116 1.0136 1.0092 1.0100 1.0059 0.9997 0.9934 1.0140 1.0192 1.0100 1.0110 1.0003 0.9907 0.9899 1.0073 1.0061 1.0061 1.0063 1.0151 1.0000 0.9988 1.0007 4.2018 1.0843 2.1078 2.1019 3.8196 3.8822 3.7520 3.9048 3.9116 3.8951 3.9813 3.8619 3.5788 3.8826 4.0567 3.7983 3.9337 3.9665 3.7176 3.8090 4.0344 3.8337 3.9838 3.8109 3.9273 4.0429 3.9469 3.9377 3.9624 1.0221 1.0143 1.0105 1.0102 1.0133 1.0153 1.0115 1.0116 1.0136 1.0092 1.0100 1.0059 0.9997 0.9934 1.0140 1.0192 1.0100 1.0110 1.0003 0.9907 0.9899 1.0073 1.0061 1.0061 1.0063 1.0151 1.0000 0.9988 1.0007 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 0.9423 1.0041 0.9735 0.9802 1.0505 1.1140 0.9058 0.9779 0.9753 0.9074 0.9827 0.9799 0.9260 1.0115 0.9970 1.3758 1.2985 0.9764 0.9756 0.9750 0.9714 0.9747 0.9769 0.8867 1.0197 1.0128 1.4360 0.9644 1.4951 0.9817 1.3502 1.3634 1.2768 0.9824 1.3716 0.9877 1.3774 0.9605 1.4062 0.9923 1.3916 1.3819 0.9866 0.9794 0.9663 0.9769 0.9915 0.9922 0.9950 1.3618 1.4131 1.4290 0.9655 1.4503 0.9722 1.4369 0.9716 1.4238 0.9751 0.9775 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 -0.033219591 -1510.080771381454 -21.79149 21.55332 -0.23817 1.34553 -1.51144 -0.16590 4.30664 -4.82227 -0.51562 0.59171 1.50399