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:-3.3751,1.3293,-.2292;1.7724,-3.9856,-1.1591;2.3317,2.2951,1.4985;1.9244,-1.6018,.1771;-3.5932,-.4293,-.9149;-3.967,-1.5055,.1049;-1.619,1.6379,.3555;-4.5644,1.6061,1.2088;-3.7601,2.5435,-1.6209;-2.8774,-1.8147,1.1342;-.5624,1.7186,-.5603;-1.2939,1.7906,1.6991;-1.6272,-2.3919,.5277;.7395,1.9413,-.1628;.0118,2.0022,2.1284;1.0396,2.082,1.1934;-.4151,-1.7149,.5946;-1.6609,-3.6242,-.1191;.7351,-2.2524,.0393;-.5218,-4.1686,-.6887;.6698,-3.4777,-.6052;2.7039,2.4198,2.8535;4.198,2.6367,2.9127;2.4095,-.8608,-.8564;3.581,-.1585,-.6;1.7917,-.7623,-2.0956;4.1304,.6426,-1.5844;2.3583,.042,-3.0745;3.5236,.7506,-2.829;-4.3784,-.3823,-1.6767;-2.6852,-.7227,-1.4523;-4.2264,-2.4306,-.4198;-4.8737,-1.2097,.6398;-4.4994,2.6271,1.5873;-5.5973,1.4401,.8994;-4.3708,.9333,2.0459;-3.0968,2.4021,-2.476;-4.7823,2.4244,-1.9841;-3.6432,3.5761,-1.2904;-2.6227,-.9117,1.6946;-3.2784,-2.5206,1.8675;-.7524,1.6025,-1.6219;-2.0707,1.7446,2.4539;1.5379,2.0044,-.8913;.202,2.1094,3.1874;-.3483,-.7541,1.0902;-2.5906,-4.1766,-.1777;-.5483,-5.1265,-1.1901;2.4293,1.5164,3.4119;2.1814,3.2638,3.3207;4.7369,1.7986,2.4721;4.4868,3.5455,2.3862;4.5166,2.7329,3.9502;4.0431,-.2335,.375;.8689,-1.287,-2.3036;5.0374,1.1933,-1.3728;1.8745,.1121,-4.04;3.956,1.3771,-3.5968; 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 3028.2260074658 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 5.122e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.437 sec Total time needed 0.829 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:-3.3751,1.3293,-.2292;1.7724,-3.9856,-1.1591;2.3317,2.2951,1.4985;1.9244,-1.6018,.1771;-3.5932,-.4293,-.9149;-3.967,-1.5055,.1049;-1.619,1.6379,.3555;-4.5644,1.6061,1.2088;-3.7601,2.5435,-1.6209;-2.8774,-1.8147,1.1342;-.5624,1.7186,-.5603;-1.2939,1.7906,1.6991;-1.6272,-2.3919,.5277;.7395,1.9413,-.1628;.0118,2.0022,2.1284;1.0396,2.082,1.1934;-.4151,-1.7149,.5946;-1.6609,-3.6242,-.1191;.7351,-2.2524,.0393;-.5218,-4.1686,-.6887;.6698,-3.4777,-.6052;2.7039,2.4198,2.8535;4.198,2.6367,2.9127;2.4095,-.8608,-.8564;3.581,-.1585,-.6;1.7917,-.7623,-2.0956;4.1304,.6426,-1.5844;2.3583,.042,-3.0745;3.5236,.7506,-2.829;-4.3784,-.3823,-1.6767;-2.6852,-.7227,-1.4523;-4.2264,-2.4306,-.4198;-4.8737,-1.2097,.6398;-4.4994,2.6271,1.5873;-5.5973,1.4401,.8994;-4.3708,.9333,2.0459;-3.0968,2.4021,-2.476;-4.7823,2.4244,-1.9841;-3.6432,3.5761,-1.2904;-2.6227,-.9117,1.6946;-3.2784,-2.5206,1.8675;-.7524,1.6025,-1.6219;-2.0707,1.7446,2.4539;1.5379,2.0044,-.8913;.202,2.1094,3.1874;-.3483,-.7541,1.0902;-2.5906,-4.1766,-.1777;-.5483,-5.1265,-1.1901;2.4293,1.5164,3.4119;2.1814,3.2638,3.3207;4.7369,1.7986,2.4721;4.4868,3.5455,2.3862;4.5166,2.7329,3.9502;4.043,-.2335,.375;.8689,-1.287,-2.3036;5.0374,1.1933,-1.3728;1.8745,.1121,-4.04;3.956,1.3771,-3.5968; 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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131.1997 131.3888 131.5771 131.8328 131.9047 132.0343 132.2188 132.4563 132.6612 132.9567 133.1070 133.2193 133.3598 133.4726 133.5805 133.7746 133.9133 134.0580 134.1513 134.3201 134.5878 134.8525 135.0589 135.4292 135.4827 135.7173 135.8255 135.8952 136.0039 136.9283 137.0787 137.1216 137.6091 137.6818 138.0489 138.2390 138.4319 138.6208 138.7383 138.7637 138.9008 139.1136 139.3475 139.4935 139.8350 139.9350 140.4040 140.4865 140.7260 140.8674 141.2203 141.5388 141.7550 141.8709 142.1834 142.6507 142.7225 143.2403 143.5167 143.6336 143.7081 143.8779 143.9018 144.1067 144.2858 144.4661 144.6733 144.8837 145.1726 145.4150 145.4453 145.8695 146.3174 146.4430 146.7763 146.9866 147.2715 147.7266 147.7815 147.9198 148.0907 148.2206 148.4539 148.6448 148.8983 148.9970 149.0455 149.2881 149.6457 149.7109 150.0678 150.1177 150.1519 150.2617 150.3962 150.5298 150.6935 151.0591 151.1613 151.4715 151.5556 151.9089 152.1262 152.6918 152.9155 153.1443 153.2820 153.6293 153.8779 154.0914 154.1944 154.5720 155.3545 155.5098 155.6423 155.9649 156.2509 156.3474 156.4289 156.7623 156.9458 157.0652 157.1280 157.4341 157.6933 157.7646 157.9197 158.1502 158.3708 158.5939 159.0962 159.2118 159.6846 159.9700 160.7241 160.9054 162.0666 162.2786 163.0963 163.8261 164.6594 164.7939 165.7596 166.6932 169.3425 169.8837 170.7150 172.0660 172.7162 174.5841 176.1573 178.7669 180.0494 181.5285 182.5824 186.3895 187.2415 187.9489 188.3569 189.1129 189.5973 189.7443 190.6345 190.9085 191.7188 193.0074 193.1549 193.1908 196.3519 196.6401 200.1600 201.8841 204.0422 206.6929 207.6340 208.1120 213.0934 230.3862 236.3498 241.6840 248.4396 249.4437 338.3302 619.3750 622.2603 625.6482 630.3127 630.6565 632.5701 633.2404 633.7369 634.7544 635.3020 635.4281 636.0421 637.4481 637.7317 637.9941 638.5306 640.0386 641.1665 643.2142 643.9919 646.1185 646.4814 654.7383 656.4644 658.7692 1214.9981 1216.8350 1564.5319 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 0.429329 -0.193817 -0.278964 -0.296040 -0.243798 -0.152978 -0.085820 -0.416875 -0.418590 -0.120694 -0.074686 -0.173220 -0.048856 -0.260709 -0.190111 0.332970 -0.087210 -0.100744 0.090021 -0.194482 0.264600 0.035602 -0.257044 0.359063 -0.233031 -0.200774 -0.060257 -0.125306 -0.174020 0.092378 0.079592 0.086521 0.082351 0.110669 0.103836 0.088178 0.088899 0.091149 0.096654 0.069117 0.100735 0.098069 0.114472 0.134292 0.101201 0.120974 0.110577 0.120311 0.080699 0.081033 0.081368 0.087561 0.080619 0.105232 0.111004 0.116031 0.122591 0.120328 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 13.5707 9.1938 8.2790 8.2960 6.2438 6.1530 6.0858 6.4169 6.4186 6.1207 6.0747 6.1732 6.0489 6.2607 6.1901 5.6670 6.0872 6.1007 5.9100 6.1945 5.7354 5.9644 6.2570 5.6409 6.2330 6.2008 6.0603 6.1253 6.1740 0.9076 0.9204 0.9135 0.9176 0.8893 0.8962 0.9118 0.9111 0.9089 0.9033 0.9309 0.8993 0.9019 0.8855 0.8657 0.8988 0.8790 0.8894 0.8797 0.9193 0.9190 0.9186 0.9124 0.9194 0.8948 0.8890 0.8840 0.8774 0.8797 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 0.4293 -0.1938 -0.2790 -0.2960 -0.2438 -0.1530 -0.0858 -0.4169 -0.4186 -0.1207 -0.0747 -0.1732 -0.0489 -0.2607 -0.1901 0.3330 -0.0872 -0.1007 0.0900 -0.1945 0.2646 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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 -0.035727764 -1510.084570030478 -19.09119 18.48734 -0.60385 20.96108 -20.55640 0.40468 7.97512 -7.43214 0.54299 0.90732 2.30622