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:-3.2723,1.1227,1.184;1.451,-4.7427,-.4155;2.1054,3.673,.1338;1.7293,-2.3699,-1.73;-3.33,-.5538,.3135;-3.2154,-.4666,-1.2063;-1.6167,1.9355,.8312;-3.4952,.86,3.0377;-4.6551,2.235,.5421;-3.1291,-1.8322,-1.8931;-1.4686,3.319,.8669;-.4665,1.1893,.5474;-1.9131,-2.6223,-1.4923;-.2483,3.9436,.6421;.7574,1.7845,.3152;.8776,3.1736,.3651;-.6369,-2.1324,-1.7645;-2.0209,-3.8404,-.8334;.4942,-2.8432,-1.4068;-.8945,-4.566,-.4664;.3546,-4.065,-.7597;2.2969,5.0696,.1729;3.7539,5.3508,-.1124;2.4992,-1.799,-.7603;2.0809,-1.6111,.55;3.762,-1.3766,-1.1603;2.9383,-1.0009,1.4562;4.6026,-.769,-.2453;4.1978,-.5765,1.0693;-2.5305,-1.186,.7155;-4.262,-1.0617,.5869;-2.3422,.1322,-1.4829;-4.078,.0694,-1.6117;-2.722,.2044,3.4408;-3.4331,1.8039,3.5813;-4.4627,.4107,3.2691;-4.6805,3.1946,1.0609;-4.5422,2.4454,-.5224;-5.6328,1.7714,.6855;-4.0282,-2.4099,-1.6632;-3.1272,-1.6893,-2.9778;-2.3251,3.9506,1.0754;-.5191,.1067,.4998;-.1976,5.023,.6849;1.6318,1.1833,.0997;-.5067,-1.1843,-2.2734;-3.001,-4.2386,-.6034;-.984,-5.5168,.0418;2.0191,5.4692,1.1561;1.6622,5.5667,-.5711;3.936,6.4249,-.0859;4.3987,4.8811,.6295;4.0411,4.9842,-1.0972;1.0981,-1.9241,.8768;4.073,-1.529,-2.1854;2.6036,-.851,2.474;5.5831,-.4411,-.5645;4.857,-.0986,1.7806; 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 2900.4533401486 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 5.292e-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 0.390 sec Total time needed 0.787 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:-3.2723,1.1227,1.184;1.451,-4.7427,-.4155;2.1054,3.673,.1338;1.7293,-2.3699,-1.73;-3.33,-.5538,.3135;-3.2154,-.4666,-1.2063;-1.6167,1.9355,.8312;-3.4952,.86,3.0377;-4.6551,2.235,.5421;-3.1291,-1.8322,-1.8931;-1.4686,3.319,.8669;-.4665,1.1893,.5474;-1.9131,-2.6223,-1.4923;-.2483,3.9436,.6421;.7575,1.7845,.3152;.8776,3.1736,.3651;-.6369,-2.1324,-1.7645;-2.0209,-3.8404,-.8334;.4942,-2.8432,-1.4068;-.8945,-4.566,-.4664;.3546,-4.065,-.7597;2.2969,5.0696,.1729;3.7539,5.3508,-.1124;2.4992,-1.799,-.7603;2.0809,-1.6111,.55;3.762,-1.3766,-1.1603;2.9384,-1.0009,1.4562;4.6026,-.769,-.2453;4.1978,-.5765,1.0693;-2.5305,-1.186,.7155;-4.262,-1.0617,.5869;-2.3422,.1322,-1.4829;-4.078,.0694,-1.6117;-2.722,.2044,3.4408;-3.4331,1.8039,3.5813;-4.4627,.4107,3.2691;-4.6805,3.1946,1.0609;-4.5422,2.4454,-.5224;-5.6328,1.7714,.6855;-4.0282,-2.4099,-1.6632;-3.1272,-1.6893,-2.9778;-2.3251,3.9506,1.0754;-.5191,.1067,.4998;-.1976,5.023,.6849;1.6318,1.1833,.0997;-.5067,-1.1843,-2.2734;-3.001,-4.2386,-.6034;-.984,-5.5168,.0418;2.0191,5.4692,1.1561;1.6622,5.5667,-.5711;3.936,6.4249,-.0859;4.3987,4.8811,.6295;4.0411,4.9842,-1.0972;1.0981,-1.9241,.8768;4.073,-1.529,-2.1854;2.6036,-.851,2.474;5.5831,-.4411,-.5645;4.857,-.0986,1.7806; 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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131.1541 131.2245 131.5373 131.6782 131.9297 132.0162 132.0992 132.3123 132.3867 132.8083 132.8954 133.1746 133.3190 133.4805 133.6705 133.8258 133.9853 134.0749 134.3506 134.6416 135.0346 135.1015 135.6314 135.6771 135.8686 135.8904 136.1368 136.1853 136.4048 136.6820 136.7993 136.9857 137.6124 137.8333 138.0921 138.1995 138.3484 138.4435 138.7409 138.8570 139.0743 139.2881 139.5026 139.8969 139.9361 140.0608 140.4239 140.6442 140.9853 141.2208 141.3949 141.5507 141.7558 142.0913 142.5874 142.7692 143.1401 143.2775 143.4115 143.4370 143.6285 143.8506 144.0736 144.2336 144.3364 144.5455 144.6185 144.8553 145.0781 145.3294 145.6616 146.1922 146.4764 146.6969 147.0127 147.2385 147.3313 147.5413 147.6080 147.8483 148.1969 148.3454 148.5250 148.7246 148.8848 148.9664 149.1312 149.3590 149.4893 149.6933 149.9750 150.1342 150.2312 150.3765 150.4701 150.6280 150.7500 151.0935 151.1601 151.3855 151.8168 151.9545 152.3819 152.6486 153.1101 153.3755 153.5803 153.6818 153.8607 154.4058 154.8781 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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 0.441028 -0.192393 -0.277285 -0.299689 -0.259977 -0.130715 -0.134902 -0.381373 -0.418527 -0.124331 -0.106012 -0.018564 0.021030 -0.246449 -0.235507 0.324063 -0.236324 -0.108213 0.158514 -0.161781 0.237026 0.042411 -0.258053 0.339598 -0.211011 -0.216367 -0.156634 -0.079743 -0.135738 0.079524 0.080268 0.082196 0.086813 0.093522 0.092074 0.089346 0.092164 0.102618 0.099891 0.071052 0.100284 0.097419 0.089129 0.102524 0.107581 0.120562 0.108890 0.123098 0.077386 0.077228 0.077208 0.086241 0.086845 0.116665 0.120759 0.122104 0.121069 0.121459 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 13.5590 9.1924 8.2773 8.2997 6.2600 6.1307 6.1349 6.3814 6.4185 6.1243 6.1060 6.0186 5.9790 6.2464 6.2355 5.6759 6.2363 6.1082 5.8415 6.1618 5.7630 5.9576 6.2581 5.6604 6.2110 6.2164 6.1566 6.0797 6.1357 0.9205 0.9197 0.9178 0.9132 0.9065 0.9079 0.9107 0.9078 0.8974 0.9001 0.9289 0.8997 0.9026 0.9109 0.8975 0.8924 0.8794 0.8911 0.8769 0.9226 0.9228 0.9228 0.9138 0.9132 0.8833 0.8792 0.8779 0.8789 0.8785 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 0.4410 -0.1924 -0.2773 -0.2997 -0.2600 -0.1307 -0.1349 -0.3814 -0.4185 -0.1243 -0.1060 -0.0186 0.0210 -0.2464 -0.2355 0.3241 -0.2363 -0.1082 0.1585 -0.1618 0.2370 0.0424 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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 -0.031069644 -1510.081553189561 -17.34581 16.77865 -0.56717 29.95923 -29.06204 0.89718 7.51001 -7.37110 0.13891 1.07047 2.72093