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:-3.6024,.7819,1.3963;1.4045,.4473,-3.2733;2.1891,2.3707,.7182;2.0296,-.5436,-.8941;-3.818,-.6869,.2276;-2.9594,-1.8917,.6325;-1.8169,1.3253,1.2039;-3.931,.2732,3.1805;-4.769,2.175,.8935;-2.3947,-2.6745,-.5583;-.879,1.2525,2.2363;-1.3521,1.7729,-.0313;-1.3778,-1.8731,-1.3244;.4436,1.6088,2.0495;-.0327,2.1435,-.242;.8812,2.062,.8058;-.1337,-1.6185,-.7523;-1.6606,-1.3313,-2.5719;.8151,-.8548,-1.4105;-.7276,-.5437,-3.2341;.498,-.3162,-2.6515;2.7161,2.8939,-.487;2.3982,4.3659,-.6721;2.7057,-1.456,-.1347;2.7869,-2.7962,-.4926;3.3666,-.9822,.9885;3.5323,-3.6627,.2913;4.1176,-1.8596,1.7557;4.1998,-3.202,1.4168;-4.8668,-.9801,.1287;-3.5183,-.3277,-.7636;-3.5492,-2.5657,1.2581;-2.114,-1.5782,1.2547;-3.7466,1.0953,3.8739;-4.9694,-.0349,3.3128;-3.3046,-.5648,3.4907;-4.5811,2.5088,-.1284;-5.8138,1.8644,.9463;-4.6498,3.0436,1.5426;-1.9336,-3.5978,-.1968;-3.2099,-2.9744,-1.2218;-1.1806,.9072,3.2187;-2.0301,1.8365,-.8761;1.1532,1.5418,2.8646;.2625,2.4809,-1.226;.0987,-2.0169,.2283;-2.6199,-1.521,-3.0366;-.9439,-.116,-4.2042;2.3925,2.301,-1.347;3.7945,2.7562,-.4036;2.7715,4.9529,.1666;2.8777,4.7345,-1.5796;1.3287,4.5536,-.7626;2.2784,-3.1609,-1.3757;3.2915,.0653,1.2483;3.5952,-4.7062,.0122;4.6362,-1.4887,2.6299;4.7825,-3.8835,2.0215; 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 3047.4381232786 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 5.230e-06 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.449 sec Total time needed 0.852 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:-3.6024,.7819,1.3963;1.4045,.4473,-3.2733;2.1891,2.3707,.7182;2.0296,-.5436,-.8941;-3.818,-.6869,.2276;-2.9594,-1.8917,.6325;-1.8169,1.3253,1.2039;-3.931,.2732,3.1805;-4.769,2.175,.8935;-2.3947,-2.6745,-.5583;-.879,1.2525,2.2363;-1.3521,1.7729,-.0313;-1.3778,-1.8731,-1.3244;.4436,1.6088,2.0495;-.0327,2.1435,-.242;.8812,2.062,.8058;-.1337,-1.6185,-.7523;-1.6606,-1.3313,-2.5719;.8151,-.8548,-1.4105;-.7276,-.5437,-3.2341;.498,-.3162,-2.6515;2.7161,2.8939,-.487;2.3982,4.3659,-.6721;2.7057,-1.456,-.1347;2.7869,-2.7962,-.4926;3.3666,-.9822,.9885;3.5323,-3.6627,.2913;4.1176,-1.8596,1.7557;4.1998,-3.202,1.4168;-4.8668,-.9801,.1287;-3.5183,-.3277,-.7636;-3.5492,-2.5657,1.2581;-2.114,-1.5782,1.2547;-3.7466,1.0953,3.8739;-4.9694,-.0349,3.3128;-3.3046,-.5648,3.4907;-4.5811,2.5088,-.1284;-5.8138,1.8644,.9463;-4.6498,3.0436,1.5426;-1.9336,-3.5978,-.1968;-3.2099,-2.9744,-1.2218;-1.1806,.9072,3.2187;-2.0301,1.8365,-.8761;1.1532,1.5418,2.8646;.2625,2.4809,-1.226;.0987,-2.0169,.2283;-2.6199,-1.521,-3.0366;-.9439,-.116,-4.2042;2.3925,2.301,-1.347;3.7945,2.7562,-.4036;2.7715,4.9529,.1666;2.8777,4.7345,-1.5796;1.3287,4.5536,-.7626;2.2784,-3.1609,-1.3757;3.2915,.0653,1.2483;3.5952,-4.7062,.0122;4.6362,-1.4887,2.6299;4.7825,-3.8835,2.0215; 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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131.1352 131.2293 131.4457 131.5026 131.7482 131.9507 131.9919 132.1491 132.3014 132.5189 132.6644 132.7889 132.9723 132.9867 133.1991 133.3685 133.8303 134.1280 134.4046 134.8529 135.0727 135.2360 135.4573 135.7467 135.9147 135.9321 136.1071 136.5334 136.5769 136.8422 136.9393 137.1327 137.4436 137.7511 138.0274 138.1964 138.4347 138.5697 138.7491 138.8122 139.1506 139.2529 139.4864 139.5824 139.7860 140.0620 140.2290 140.4858 140.6698 141.3595 141.5986 141.6225 141.6771 141.9116 142.2361 142.6562 142.8183 142.9420 143.3441 143.4456 143.6548 143.7642 143.8798 143.9677 144.0908 144.3761 144.4368 144.6640 144.7455 145.0374 145.2964 145.9036 146.0397 146.3069 146.7834 147.0550 147.3304 147.6638 147.8466 148.1056 148.2120 148.3364 148.4935 148.6891 148.8032 148.8812 149.0911 149.1825 149.3618 149.5492 149.6623 149.7699 150.0334 150.2053 150.5421 150.6521 150.8551 150.8827 151.1325 151.4888 151.5319 151.7270 152.0586 152.2780 152.6881 152.8600 153.2748 153.3984 153.6308 153.6609 153.9366 154.2391 154.4186 155.5319 155.6482 156.0384 156.1331 156.3860 156.5183 156.7454 156.8913 156.9763 157.0554 157.1734 157.6462 157.6825 157.8540 158.1743 158.4883 158.7300 159.1371 159.1843 159.4630 160.2251 160.6391 161.5275 161.7273 162.2317 162.5240 163.2150 163.4122 164.6272 165.2131 168.3871 168.9453 170.1207 171.5430 172.0635 173.0720 174.3952 174.7914 176.5698 181.0043 181.8625 182.9648 187.2459 187.6370 188.2294 188.7545 189.1315 189.5423 189.7033 190.8058 191.1798 191.6425 192.5240 193.0538 194.2795 196.1302 196.4843 200.4693 202.7538 203.2414 206.4611 207.6595 209.1174 213.1521 230.3500 236.3444 241.7845 248.6335 249.5292 339.1653 619.4471 619.9813 625.6428 630.6351 631.2930 632.1579 633.1672 633.5526 634.6123 635.4132 635.5222 635.7509 637.1717 637.2734 637.8178 638.9278 640.1852 640.5244 642.6830 643.2955 645.9432 646.3009 654.7588 656.0429 658.3878 1214.3628 1217.6715 1565.2218 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 0.421953 -0.204525 -0.311490 -0.297372 -0.247861 -0.108587 -0.089852 -0.410021 -0.391360 -0.131403 -0.063186 -0.178882 0.098860 -0.242184 -0.180669 0.308323 -0.196677 -0.202114 0.207782 -0.114747 0.136276 0.041985 -0.246157 0.270026 -0.172874 -0.225368 -0.115483 -0.101173 -0.143550 0.087236 0.062357 0.088423 0.058971 0.100684 0.098601 0.093873 0.088109 0.090765 0.096571 0.094178 0.076671 0.111734 0.095098 0.110752 0.113742 0.121542 0.115621 0.120420 0.071762 0.094176 0.087929 0.084026 0.085374 0.129665 0.138617 0.125240 0.124904 0.123291 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 13.5780 9.2045 8.3115 8.2974 6.2479 6.1086 6.0899 6.4100 6.3914 6.1314 6.0632 6.1789 5.9011 6.2422 6.1807 5.6917 6.1967 6.2021 5.7922 6.1147 5.8637 5.9580 6.2462 5.7300 6.1729 6.2254 6.1155 6.1012 6.1436 0.9128 0.9376 0.9116 0.9410 0.8993 0.9014 0.9061 0.9119 0.9092 0.9034 0.9058 0.9233 0.8883 0.9049 0.8892 0.8863 0.8785 0.8844 0.8796 0.9282 0.9058 0.9121 0.9160 0.9146 0.8703 0.8614 0.8748 0.8751 0.8767 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 0.4220 -0.2045 -0.3115 -0.2974 -0.2479 -0.1086 -0.0899 -0.4100 -0.3914 -0.1314 -0.0632 -0.1789 0.0989 -0.2422 -0.1807 0.3083 -0.1967 -0.2021 0.2078 -0.1147 0.1363 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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 -0.036088414 -1510.083372590061 -19.86339 19.51240 -0.35098 4.74436 -5.13861 -0.39425 13.41766 -13.43130 -0.01364 0.52802 1.34213