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:-3.529,1.3678,.0789;1.5287,-3.0071,1.9059;2.2278,1.632,1.8941;2.0837,-1.9114,-.43;-3.808,-.4255,-.4518;-3.0587,-.8088,-1.733;-1.738,1.5088,.6323;-4.6802,1.7936,1.5109;-3.8494,2.5388,-1.3643;-2.6363,-2.2842,-1.7842;-1.1568,.5132,1.4289;-.929,2.593,.3013;-1.5275,-2.5667,-.8088;.1528,.5878,1.8562;.3937,2.69,.7181;.9502,1.672,1.4873;-.2344,-2.1474,-1.1152;-1.7598,-3.1648,.422;.7982,-2.2719,-.2013;-.7278,-3.3261,1.3386;.533,-2.8725,1.0262;3.1534,2.553,1.3524;4.5379,2.1299,1.783;2.432,-.8246,-1.1738;1.614,.2777,-1.3859;3.7233,-.8466,-1.6898;2.0978,1.3468,-2.1268;4.194,.2327,-2.417;3.3822,1.3351,-2.6472;-3.4782,-1.0541,.3823;-4.8757,-.6349,-.564;-2.1569,-.1986,-1.8562;-3.686,-.5834,-2.5988;-5.7305,1.712,1.2255;-4.519,1.1308,2.3625;-4.5124,2.8129,1.8614;-3.1882,2.3368,-2.2082;-4.8753,2.4389,-1.7224;-3.7117,3.5838,-1.0818;-3.4985,-2.9229,-1.5762;-2.3045,-2.5302,-2.7964;-1.7305,-.3611,1.7158;-1.3258,3.397,-.3085;.5879,-.2038,2.4528;.9774,3.5507,.4205;-.0372,-1.7055,-2.0843;-2.7537,-3.512,.6747;-.9008,-3.796,2.2977;2.9362,3.5686,1.7061;3.0868,2.5582,.2587;5.2762,2.828,1.3893;4.632,2.1172,2.8683;4.7756,1.1375,1.4023;.6163,.3264,-.9715;4.3511,-1.7091,-1.5083;1.4526,2.2015,-2.2833;5.201,.2069,-2.8122;3.7482,2.174,-3.2235; 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 3064.0321779010 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 5.057e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.400 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:-3.529,1.3678,.0789;1.5287,-3.0071,1.9059;2.2278,1.632,1.8941;2.0837,-1.9114,-.43;-3.808,-.4255,-.4518;-3.0587,-.8088,-1.733;-1.738,1.5088,.6323;-4.6802,1.7936,1.5109;-3.8494,2.5388,-1.3643;-2.6363,-2.2842,-1.7842;-1.1568,.5132,1.4289;-.929,2.593,.3013;-1.5275,-2.5667,-.8088;.1528,.5878,1.8562;.3937,2.69,.7181;.9502,1.672,1.4873;-.2344,-2.1474,-1.1152;-1.7598,-3.1648,.422;.7982,-2.2719,-.2013;-.7278,-3.3261,1.3386;.533,-2.8725,1.0262;3.1534,2.553,1.3524;4.5379,2.1299,1.783;2.432,-.8246,-1.1738;1.614,.2777,-1.3859;3.7233,-.8466,-1.6898;2.0978,1.3468,-2.1268;4.194,.2327,-2.417;3.3822,1.3351,-2.6472;-3.4782,-1.0541,.3823;-4.8757,-.6349,-.564;-2.1569,-.1986,-1.8562;-3.686,-.5834,-2.5988;-5.7305,1.712,1.2255;-4.519,1.1308,2.3625;-4.5124,2.8129,1.8614;-3.1882,2.3368,-2.2082;-4.8753,2.4389,-1.7224;-3.7117,3.5838,-1.0818;-3.4985,-2.9229,-1.5762;-2.3045,-2.5302,-2.7964;-1.7305,-.3611,1.7158;-1.3258,3.397,-.3085;.5879,-.2038,2.4528;.9774,3.5507,.4205;-.0372,-1.7055,-2.0843;-2.7537,-3.512,.6747;-.9008,-3.796,2.2977;2.9362,3.5686,1.7061;3.0868,2.5582,.2587;5.2762,2.828,1.3893;4.632,2.1172,2.8683;4.7756,1.1375,1.4023;.6163,.3264,-.9715;4.3511,-1.7091,-1.5083;1.4526,2.2015,-2.2833;5.201,.2069,-2.8122;3.7482,2.174,-3.2235; 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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131.0675 131.3545 131.5566 131.8138 131.8437 132.1626 132.1877 132.2464 132.3484 132.6202 132.8228 133.0451 133.1564 133.3594 133.5363 133.9573 134.1980 134.2891 134.6804 134.8041 134.9300 135.3002 135.4484 135.5204 135.6666 135.8183 135.9323 136.1002 136.2330 136.7535 136.9110 137.0398 137.2064 137.5435 137.7594 137.9835 138.3409 138.5722 138.8634 139.0323 139.1602 139.2875 139.5591 139.8118 139.8599 140.0065 140.2301 140.5058 140.7662 141.1294 141.3817 141.5746 141.8296 141.8845 142.0755 142.5327 142.7984 142.9874 143.1644 143.4075 143.4951 143.6525 143.9613 144.1328 144.1938 144.3078 144.6473 144.8570 144.9906 145.2266 145.4787 145.7971 146.0352 146.6128 146.7589 147.0611 147.2019 147.4175 147.7745 147.9088 148.2872 148.4211 148.4359 148.5836 148.6452 148.9646 149.1810 149.3285 149.4246 149.6217 149.7140 149.9844 150.1850 150.2982 150.5012 150.5382 150.7920 150.8114 151.2656 151.3878 151.5370 151.9712 152.1385 152.2237 152.8606 152.9701 153.4343 153.6107 153.8378 154.0057 154.1486 154.3354 154.5047 155.5454 155.7927 156.0677 156.3004 156.4650 156.6108 156.6968 156.9058 156.9920 157.0931 157.3995 157.6015 157.7252 157.9906 158.1890 158.3550 158.4579 158.7921 159.0725 159.5140 159.6333 160.9060 161.4318 161.9080 161.9843 162.4772 163.0318 163.3272 165.1993 165.3705 169.5168 169.6560 169.8665 169.9600 171.9962 172.4122 174.4375 174.7840 176.8243 180.0223 181.4295 183.1288 186.4549 187.5424 187.8599 188.2337 188.3614 189.1868 189.7911 190.3149 190.7003 191.9237 192.4386 193.1321 193.8674 194.8668 196.3867 200.6290 203.3361 203.8194 206.7695 207.4506 208.1446 213.2179 230.2293 236.2815 241.7490 248.4026 249.4154 338.4718 619.6202 622.2293 626.1026 630.6277 631.3577 632.4597 633.3848 633.4187 635.0206 635.4347 635.6033 635.7875 637.4281 637.7011 637.8740 638.8742 639.7090 640.5906 642.7247 643.4802 645.6449 646.7568 654.8233 656.0382 658.6740 1215.1589 1216.7075 1565.2398 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 0.421966 -0.194278 -0.281395 -0.287715 -0.266307 -0.115210 -0.146982 -0.377959 -0.414887 -0.124901 -0.069273 -0.051564 0.135783 -0.237150 -0.294156 0.336406 -0.243248 -0.266740 0.258657 -0.088190 0.099725 0.027653 -0.254304 0.333346 -0.142676 -0.215904 -0.220639 -0.106068 -0.121038 0.065616 0.089459 0.060677 0.089221 0.089408 0.092303 0.094475 0.102000 0.100958 0.094147 0.077721 0.091836 0.109202 0.106390 0.124096 0.105422 0.134736 0.117936 0.122990 0.091803 0.079302 0.075068 0.088426 0.089766 0.111071 0.125166 0.127797 0.124398 0.125659 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 9.1943 8.2814 8.2877 6.2663 6.1152 6.1470 6.3780 6.4149 6.1249 6.0693 6.0516 5.8642 6.2371 6.2942 5.6636 6.2432 6.2667 5.7413 6.0882 5.9003 5.9723 6.2543 5.6667 6.1427 6.2159 6.2206 6.1061 6.1210 0.9344 0.9105 0.9393 0.9108 0.9106 0.9077 0.9055 0.8980 0.8990 0.9059 0.9223 0.9082 0.8908 0.8936 0.8759 0.8946 0.8653 0.8821 0.8770 0.9082 0.9207 0.9249 0.9116 0.9102 0.8889 0.8748 0.8722 0.8756 0.8743 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 -0.1943 -0.2814 -0.2877 -0.2663 -0.1152 -0.1470 -0.3780 -0.4149 -0.1249 -0.0693 -0.0516 0.1358 -0.2371 -0.2942 0.3364 -0.2432 -0.2667 0.2587 -0.0882 0.0997 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1.0057 0.9887 0.9822 1.0075 1.0069 1.0065 0.9990 1.0155 1.0052 0.9990 0.9996 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9405 1.0330 0.9792 0.9678 1.0781 1.1180 0.8988 1.0081 0.9834 0.9108 0.9909 0.9795 0.9243 1.0079 0.9944 1.2823 1.3395 0.9730 0.9722 0.9752 0.9719 0.9735 0.9777 0.8867 1.0156 1.0168 1.4556 0.9776 1.4390 0.9748 1.3531 1.3399 1.3435 0.9946 1.2763 0.9944 1.3653 0.9714 1.3909 0.9979 1.3232 1.4553 0.9882 0.9790 0.9808 0.9694 0.9916 0.9954 0.9896 1.3295 1.3975 1.3685 0.9863 1.4534 0.9748 1.4445 0.9927 1.4136 0.9787 0.9851 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 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 -0.037485602 -1510.084808463916 -16.17718 15.86001 -0.31717 20.49448 -19.88276 0.61172 -7.57694 6.87005 -0.70690 0.98717 2.50918