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:-3.7673,1.0822,.9486;1.5365,-4.311,.1331;1.7569,3.1284,-.389;1.441,-1.719,.9314;-3.8225,-.793,.6501;-3.9382,-1.2587,-.8034;-2.067,1.7998,.5967;-4.1979,1.386,2.7594;-5.038,1.9192,-.1656;-2.679,-1.0529,-1.6547;-.9932,1.5533,1.4498;-1.7884,2.5337,-.5613;-1.5285,-1.9111,-1.2072;.2994,1.9754,1.1658;-.514,2.9712,-.8637;.5502,2.6853,-.0066;-.5216,-1.3974,-.3977;-1.469,-3.256,-1.5609;.5019,-2.2057,.0681;-.4405,-4.0726,-1.118;.5394,-3.5406,-.3046;2.8911,2.7902,.3875;4.1132,3.3479,-.3013;2.6125,-1.2318,.4419;3.61,-.9854,1.3801;2.8326,-.9569,-.9018;4.8272,-.4705,.9688;4.0597,-.4405,-1.2969;5.0619,-.1947,-.3723;-2.9624,-1.269,1.1328;-4.6958,-1.1608,1.2005;-4.7718,-.7437,-1.2901;-4.1962,-2.3225,-.8258;-5.1883,.9985,3.0037;-3.489,.9018,3.4335;-4.1919,2.4512,2.9945;-4.8248,1.7716,-1.226;-6.0374,1.5204,.0168;-5.0787,2.9949,.0123;-2.9205,-1.289,-2.6946;-2.3809,-.002,-1.6413;-1.1466,.9908,2.3644;-2.5849,2.7697,-1.2578;1.0934,1.7327,1.8585;-.3221,3.5335,-1.7686;-.53,-.3539,-.1104;-2.2388,-3.6777,-2.1957;-.3934,-5.1164,-1.3991;2.9772,1.7033,.4861;2.8001,3.2096,1.397;4.0604,4.4325,-.3938;5.0024,3.099,.2771;4.2324,2.919,-1.2955;3.4256,-1.2115,2.4223;2.0619,-1.136,-1.6395;5.6011,-.2895,1.7035;4.2262,-.2294,-2.3453;6.0149,.205,-.6911; 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 2991.2359671946 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 5.265e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.393 sec Total time needed 0.791 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:-3.7673,1.0822,.9486;1.5365,-4.311,.1331;1.7569,3.1284,-.389;1.441,-1.719,.9314;-3.8225,-.793,.6501;-3.9382,-1.2587,-.8034;-2.067,1.7998,.5967;-4.1979,1.386,2.7594;-5.038,1.9192,-.1656;-2.679,-1.0529,-1.6547;-.9932,1.5533,1.4498;-1.7884,2.5337,-.5613;-1.5285,-1.9111,-1.2072;.2994,1.9754,1.1658;-.514,2.9712,-.8637;.5502,2.6853,-.0066;-.5216,-1.3974,-.3977;-1.469,-3.256,-1.5609;.5019,-2.2057,.0681;-.4405,-4.0726,-1.118;.5394,-3.5406,-.3046;2.8911,2.7902,.3875;4.1132,3.3479,-.3013;2.6125,-1.2318,.4419;3.61,-.9854,1.3801;2.8326,-.9569,-.9018;4.8272,-.4705,.9688;4.0597,-.4405,-1.2969;5.0619,-.1947,-.3723;-2.9624,-1.269,1.1328;-4.6958,-1.1608,1.2004;-4.7718,-.7437,-1.2901;-4.1962,-2.3225,-.8258;-5.1883,.9985,3.0037;-3.489,.9018,3.4335;-4.1919,2.4512,2.9945;-4.8248,1.7716,-1.226;-6.0374,1.5204,.0168;-5.0787,2.9949,.0123;-2.9205,-1.289,-2.6946;-2.3809,-.002,-1.6413;-1.1466,.9908,2.3644;-2.5849,2.7697,-1.2578;1.0934,1.7327,1.8585;-.3221,3.5335,-1.7686;-.53,-.3539,-.1104;-2.2388,-3.6777,-2.1957;-.3934,-5.1164,-1.3991;2.9772,1.7033,.4861;2.8001,3.2096,1.397;4.0604,4.4325,-.3938;5.0024,3.099,.2771;4.2324,2.919,-1.2955;3.4256,-1.2115,2.4223;2.0619,-1.136,-1.6395;5.6011,-.2895,1.7035;4.2262,-.2294,-2.3453;6.0149,.205,-.6911; 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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131.3457 131.4425 131.5526 131.7122 131.8848 131.9660 132.1391 132.3605 132.7554 132.8334 133.0058 133.0769 133.1949 133.5563 133.8824 133.9652 134.1324 134.2604 134.4467 134.8908 134.9692 135.0764 135.4119 135.6288 135.6938 135.9198 136.1713 136.5885 136.8849 137.2507 137.3120 137.4016 137.4822 137.7594 138.1211 138.2493 138.3355 138.5281 138.7686 138.8589 139.1739 139.3830 139.7118 139.7963 140.0281 140.3311 140.3981 140.6154 140.8225 141.1399 141.4191 141.6200 141.9648 142.0728 142.3324 142.8724 143.1741 143.3855 143.5414 143.7153 143.8424 143.9792 144.0827 144.1829 144.4476 144.6977 144.8846 145.0411 145.0808 145.1940 145.8758 146.1262 146.6289 146.8576 147.1620 147.4270 147.5249 147.7473 147.9091 148.2685 148.3896 148.4791 148.6274 148.7739 148.8599 149.0876 149.1806 149.4721 149.7180 149.8813 149.9270 150.2545 150.2869 150.4777 150.6406 150.7047 150.8405 150.9724 151.0807 151.7695 152.1782 152.3574 152.7079 152.9164 153.1405 153.2682 153.7877 154.1349 154.5220 154.6585 154.8076 155.0433 155.3765 155.8454 156.0328 156.2465 156.5401 156.7136 156.7978 156.8946 157.0424 157.0715 157.4699 157.6352 157.8882 158.0489 158.4227 158.8338 159.0255 159.1706 159.4902 159.5582 160.2260 160.5108 161.1699 161.9220 162.1051 163.2031 164.0535 164.6646 164.9790 166.0122 166.4858 169.4399 169.7517 170.8149 171.7843 172.0667 174.4760 176.1633 178.4951 180.0172 181.3641 182.4764 185.8420 187.1180 187.6224 188.2133 188.8747 189.4179 189.6825 190.4572 190.5887 191.5243 192.5748 193.1250 193.3952 196.0625 197.2358 199.9716 201.5122 203.7760 206.5154 207.5045 208.3819 212.9834 230.2505 236.2741 241.5860 248.2940 249.4221 337.7651 619.6979 622.8836 626.3058 630.2036 630.5095 632.4538 633.1022 633.5044 634.4670 634.9065 635.2826 635.8989 637.1682 637.4884 638.0860 638.3594 640.4237 641.2683 643.7085 644.1103 645.6180 647.2962 654.5299 656.3314 658.5987 1214.6591 1216.5602 1564.0933 -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 0.449871 -0.195084 -0.283935 -0.291954 -0.259669 -0.150435 -0.134759 -0.411678 -0.418374 -0.116514 -0.123237 -0.079579 -0.001891 -0.232949 -0.234292 0.335783 -0.134553 -0.115402 0.107800 -0.198553 0.278443 0.098191 -0.273421 0.239876 -0.183801 -0.099274 -0.106920 -0.164153 -0.150410 0.083449 0.092086 0.080241 0.088338 0.092438 0.089360 0.098348 0.084984 0.104248 0.111317 0.092741 0.078855 0.105205 0.120044 0.103224 0.112455 0.088561 0.115259 0.120449 0.015833 0.093113 0.097658 0.079439 0.085055 0.119861 0.125668 0.122334 0.124750 0.125561 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 13.5501 9.1951 8.2839 8.2920 6.2597 6.1504 6.1348 6.4117 6.4184 6.1165 6.1232 6.0796 6.0019 6.2329 6.2343 5.6642 6.1346 6.1154 5.8922 6.1986 5.7216 5.9018 6.2734 5.7601 6.1838 6.0993 6.1069 6.1642 6.1504 0.9166 0.9079 0.9198 0.9117 0.9076 0.9106 0.9017 0.9150 0.8958 0.8887 0.9073 0.9211 0.8948 0.8800 0.8968 0.8875 0.9114 0.8847 0.8796 0.9842 0.9069 0.9023 0.9206 0.9149 0.8801 0.8743 0.8777 0.8753 0.8744 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 0.4499 -0.1951 -0.2839 -0.2920 -0.2597 -0.1504 -0.1348 -0.4117 -0.4184 -0.1165 -0.1232 -0.0796 -0.0019 -0.2329 -0.2343 0.3358 -0.1346 -0.1154 0.1078 -0.1986 0.2784 0.0982 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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 -0.035049438 -1510.085318276831 -16.14016 16.01993 -0.12022 20.78787 -20.58024 0.20763 0.00545 -0.26491 -0.25946 0.35339 0.89824