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:-3.4511,1.4284,.5347;.6561,-3.9626,-3.2708;2.0914,3.8156,.8021;1.9951,-3.0422,-1.1383;-3.2115,-.4421,.3695;-2.3845,-1.0679,1.49;-1.7669,2.2501,.6523;-4.4463,1.8048,2.0924;-4.3745,2.0677,-.9778;-2.2133,-2.5859,1.3602;-1.0668,2.2855,1.8558;-1.1213,2.7904,-.4644;-1.4572,-2.986,.1243;.217,2.8044,1.9572;.1524,3.3198,-.3885;.8405,3.3188,.8251;-.0776,-2.8156,.0689;-2.1057,-3.5021,-.9919;.6416,-3.1401,-1.071;-1.399,-3.8376,-2.1375;-.0337,-3.6485,-2.1727;2.882,3.7259,1.9697;4.2524,4.2775,1.6553;2.6116,-1.8696,-.8125;3.9232,-1.9676,-.3659;2.0061,-.6269,-.9489;4.6302,-.8171,-.0587;2.7262,.5158,-.6335;4.0354,.43,-.1862;-4.197,-.921,.3231;-2.7382,-.6436,-.5971;-2.8478,-.861,2.4597;-1.3953,-.6014,1.5222;-4.6198,2.876,2.202;-5.4213,1.315,2.062;-3.9467,1.4641,3.0007;-3.8665,1.8114,-1.9089;-5.3761,1.6378,-1.0329;-4.4868,3.1525,-.9513;-1.6918,-2.9625,2.2445;-3.1976,-3.0615,1.3589;-1.5212,1.8918,2.7581;-1.6206,2.8003,-1.4265;.7113,2.7955,2.9187;.6332,3.7336,-1.2661;.4538,-2.4238,.9289;-3.178,-3.6486,-.969;-1.903,-4.2406,-3.0059;2.9581,2.6822,2.2972;2.4258,4.2957,2.788;4.8848,4.2177,2.5406;4.7349,3.7113,.8591;4.1997,5.3212,1.3479;4.3808,-2.9435,-.2707;.9861,-.5373,-1.2989;5.6529,-.8998,.2853;2.2526,1.4807,-.7458;4.5892,1.3284,.0518; 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 2898.1606354308 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 5.905e-06 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.431 sec Total time needed 0.826 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:-3.4511,1.4284,.5347;.6561,-3.9626,-3.2708;2.0914,3.8156,.8021;1.9951,-3.0422,-1.1383;-3.2115,-.4421,.3695;-2.3845,-1.0679,1.49;-1.7669,2.2501,.6523;-4.4463,1.8048,2.0924;-4.3745,2.0677,-.9778;-2.2133,-2.5859,1.3602;-1.0668,2.2855,1.8558;-1.1213,2.7904,-.4644;-1.4572,-2.986,.1243;.217,2.8044,1.9572;.1524,3.3198,-.3885;.8405,3.3188,.8251;-.0776,-2.8156,.0689;-2.1057,-3.5021,-.9919;.6416,-3.1401,-1.071;-1.399,-3.8376,-2.1375;-.0337,-3.6485,-2.1727;2.882,3.7259,1.9697;4.2524,4.2775,1.6553;2.6116,-1.8696,-.8125;3.9232,-1.9676,-.3659;2.0061,-.6269,-.9489;4.6302,-.8171,-.0587;2.7262,.5158,-.6335;4.0354,.43,-.1862;-4.197,-.921,.3231;-2.7382,-.6436,-.5971;-2.8478,-.861,2.4597;-1.3953,-.6014,1.5222;-4.6198,2.876,2.202;-5.4213,1.315,2.062;-3.9467,1.4641,3.0007;-3.8665,1.8114,-1.9089;-5.3761,1.6378,-1.0329;-4.4868,3.1525,-.9513;-1.6918,-2.9625,2.2445;-3.1976,-3.0615,1.3589;-1.5212,1.8918,2.7581;-1.6206,2.8003,-1.4265;.7113,2.7955,2.9187;.6332,3.7336,-1.2661;.4538,-2.4238,.9289;-3.178,-3.6486,-.969;-1.903,-4.2406,-3.0059;2.9581,2.6822,2.2972;2.4258,4.2957,2.788;4.8848,4.2177,2.5406;4.7349,3.7113,.8591;4.1997,5.3212,1.3479;4.3808,-2.9435,-.2707;.9861,-.5373,-1.2989;5.6529,-.8998,.2853;2.2526,1.4807,-.7458;4.5892,1.3284,.0518; 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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131.0550 131.0978 131.5743 131.8093 131.8258 131.8480 132.0482 132.1435 132.3550 132.4729 132.7802 132.9548 133.0587 133.3967 133.5455 133.9289 133.9759 134.1224 134.2784 134.4676 134.8789 135.1078 135.3379 135.4802 135.5852 135.8476 136.0384 136.2713 136.4412 136.5717 136.6852 136.9984 137.2882 137.6781 138.0073 138.0826 138.3336 138.3759 138.5782 138.7734 138.9380 139.1550 139.4979 139.5496 139.8055 139.8691 140.0274 140.1905 140.4337 141.0858 141.3975 141.6331 141.7254 142.0873 142.4514 142.8395 143.0756 143.1566 143.3282 143.4484 143.5844 143.7109 143.8586 144.0592 144.1448 144.4658 144.6892 144.8577 145.0269 145.3095 145.8453 146.2923 146.3721 146.6470 146.8274 147.1370 147.2985 147.4177 147.8278 147.9098 148.0794 148.2942 148.4550 148.6520 148.7327 148.9175 149.1029 149.1794 149.5171 149.5880 149.7588 149.8510 150.1041 150.2151 150.4546 150.5401 150.6893 150.9992 151.2554 151.4788 151.5701 151.8590 152.0713 152.3031 153.1057 153.2703 153.6927 153.7741 153.8634 154.3730 154.8484 155.0159 155.1453 155.7401 155.8240 155.8923 156.2727 156.2861 156.5221 156.6451 156.8684 157.1203 157.2949 157.3476 157.4363 157.6600 157.9223 158.0036 158.3182 158.5863 158.8956 159.2219 159.4706 160.7589 161.0491 161.6740 161.8479 162.0692 162.9237 164.1392 164.5912 164.8635 168.9932 169.4116 169.5420 170.3603 171.7119 173.0864 174.0596 174.5012 177.0492 179.6492 180.7593 182.6227 186.3079 186.8388 187.3004 188.1682 188.9380 189.2291 189.7480 190.2326 190.5679 191.4925 192.1733 193.0583 193.1820 195.7953 196.4107 200.5302 201.8713 203.5699 206.3938 206.8875 207.6530 213.1646 230.2085 236.2675 241.5491 248.2740 249.3255 338.5627 618.0295 618.8993 620.4661 629.5452 630.2732 632.0465 632.7422 632.8291 634.3661 634.5618 635.3698 635.7535 637.0515 637.3282 638.0260 638.7223 639.8144 640.1249 642.7728 643.5953 644.7292 646.4070 654.2420 655.8976 658.6226 1214.4256 1215.2789 1563.4876 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 0.438599 -0.192396 -0.286338 -0.294833 -0.216663 -0.124270 -0.107281 -0.384869 -0.428646 -0.136912 -0.152085 -0.046422 0.050523 -0.179843 -0.273355 0.281959 -0.171304 -0.169392 0.149874 -0.140814 0.187137 0.010570 -0.255827 0.265745 -0.212238 -0.153743 -0.098176 -0.131974 -0.170237 0.069557 0.082594 0.082673 0.075578 0.104222 0.095562 0.081588 0.088786 0.095174 0.103101 0.094826 0.076333 0.110095 0.109725 0.104357 0.121233 0.122555 0.109549 0.120921 0.091067 0.094106 0.080991 0.082115 0.091214 0.124060 0.124956 0.121762 0.153925 0.130586 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 13.5614 9.1924 8.2863 8.2948 6.2167 6.1243 6.1073 6.3849 6.4286 6.1369 6.1521 6.0464 5.9495 6.1798 6.2734 5.7180 6.1713 6.1694 5.8501 6.1408 5.8129 5.9894 6.2558 5.7343 6.2122 6.1537 6.0982 6.1320 6.1702 0.9304 0.9174 0.9173 0.9244 0.8958 0.9044 0.9184 0.9112 0.9048 0.8969 0.9052 0.9237 0.8899 0.8903 0.8956 0.8788 0.8774 0.8905 0.8791 0.9089 0.9059 0.9190 0.9179 0.9088 0.8759 0.8750 0.8782 0.8461 0.8694 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 0.4386 -0.1924 -0.2863 -0.2948 -0.2167 -0.1243 -0.1073 -0.3849 -0.4286 -0.1369 -0.1521 -0.0464 0.0505 -0.1798 -0.2734 0.2820 -0.1713 -0.1694 0.1499 -0.1408 0.1871 0.0106 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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 -0.031262957 -1510.081532286478 -13.12157 12.79693 -0.32464 24.73502 -24.15262 0.58240 20.02701 -18.89539 1.13162 1.31345 3.33852