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:-4.1168,1.583,.9906;1.9245,-4.4283,-.2673;1.5339,3.0983,-.5193;1.9554,-1.9525,.8308;-4.5694,-.0527,.1382;-3.4777,-1.1299,.2004;-2.3582,2.1005,.5831;-4.2528,1.3234,2.8534;-5.3195,2.9222,.4308;-2.4985,-1.0362,-.9727;-2.0521,2.8183,-.5798;-1.2834,1.736,1.3897;-1.3204,-1.9536,-.8123;-.7552,3.1403,-.923;.0336,2.0417,1.063;.3078,2.7485,-.105;-.203,-1.5252,-.1017;-1.3214,-3.2472,-1.3218;.8808,-2.3608,.0954;-.2368,-4.0939,-1.1386;.861,-3.6414,-.4369;2.6643,2.6885,.2285;3.8936,3.2637,-.4328;2.9889,-1.3329,.199;2.973,-.9811,-1.1448;4.0965,-1.0365,.9871;4.075,-.3371,-1.6915;5.1863,-.3949,.4253;5.1849,-.0411,-.9177;-5.481,-.4149,.6257;-4.8539,.1276,-.904;-3.9229,-2.129,.202;-2.9165,-1.0632,1.1389;-3.9239,2.2046,3.4059;-5.285,1.1202,3.144;-3.6544,.4782,3.1992;-6.3505,2.6494,.6622;-5.1139,3.8747,.9209;-5.2695,3.092,-.6462;-3.0324,-1.2698,-1.8983;-2.1454,-.0077,-1.0732;-2.8477,3.1373,-1.2438;-1.4567,1.1862,2.308;-.5434,3.697,-1.8269;.826,1.7209,1.7261;-.1696,-.5199,.3019;-2.1797,-3.6041,-1.8775;-.2369,-5.0976,-1.5422;2.7266,1.5949,.2599;2.59,3.0481,1.2618;4.7813,2.9505,.1155;3.9932,2.9046,-1.4562;3.8653,4.353,-.4461;2.116,-1.1978,-1.7683;4.097,-1.3214,2.0311;4.0563,-.0671,-2.7393;6.0473,-.1758,1.0434;6.0393,.4581,-1.3539; 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 2941.6359648442 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 5.428e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.418 sec Total time needed 0.815 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:-4.1168,1.583,.9906;1.9245,-4.4283,-.2673;1.5339,3.0983,-.5193;1.9554,-1.9525,.8308;-4.5694,-.0527,.1382;-3.4777,-1.1299,.2004;-2.3582,2.1005,.5831;-4.2528,1.3234,2.8534;-5.3195,2.9222,.4308;-2.4985,-1.0362,-.9727;-2.0521,2.8183,-.5798;-1.2834,1.736,1.3897;-1.3204,-1.9536,-.8123;-.7552,3.1403,-.923;.0336,2.0417,1.063;.3078,2.7485,-.105;-.203,-1.5252,-.1017;-1.3214,-3.2472,-1.3218;.8808,-2.3608,.0954;-.2368,-4.0939,-1.1386;.861,-3.6414,-.4369;2.6643,2.6885,.2285;3.8936,3.2637,-.4328;2.9889,-1.3329,.199;2.973,-.9811,-1.1448;4.0965,-1.0365,.9871;4.075,-.3371,-1.6915;5.1863,-.3949,.4253;5.1849,-.0411,-.9177;-5.481,-.4149,.6257;-4.8539,.1276,-.904;-3.9229,-2.129,.202;-2.9165,-1.0632,1.1389;-3.9239,2.2046,3.4059;-5.285,1.1202,3.144;-3.6544,.4782,3.1992;-6.3505,2.6494,.6622;-5.1139,3.8747,.9209;-5.2695,3.092,-.6462;-3.0324,-1.2698,-1.8983;-2.1454,-.0077,-1.0732;-2.8477,3.1373,-1.2438;-1.4567,1.1862,2.308;-.5434,3.697,-1.8269;.826,1.7209,1.7261;-.1696,-.5199,.3019;-2.1797,-3.6041,-1.8775;-.2369,-5.0976,-1.5422;2.7266,1.5949,.2599;2.59,3.0481,1.2618;4.7813,2.9505,.1155;3.9932,2.9046,-1.4562;3.8653,4.353,-.4461;2.116,-1.1978,-1.7683;4.097,-1.3214,2.0311;4.0563,-.0671,-2.7393;6.0473,-.1758,1.0434;6.0393,.4581,-1.3539; 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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131.2330 131.3065 131.5493 131.7146 131.7618 131.8403 131.9559 132.1679 132.4137 132.6786 132.8772 133.0386 133.2003 133.3788 133.6858 133.8465 134.1127 134.3968 134.7004 134.9201 135.0761 135.1761 135.4032 135.5636 135.5949 135.9410 136.1479 136.4860 136.6031 136.6547 137.0145 137.4277 137.8661 138.0319 138.2799 138.3669 138.4715 138.5118 138.6985 138.8918 138.9449 139.3405 139.5179 139.5892 139.9360 140.1007 140.5274 140.5985 141.1574 141.1929 141.2960 141.5221 141.5335 141.8491 141.9545 142.6785 143.0032 143.2704 143.3149 143.5513 143.6370 143.7584 143.8791 143.9634 144.2981 144.6056 144.7923 144.8015 145.0421 145.1125 145.2896 145.8711 146.3924 146.8044 147.0421 147.3375 147.4103 147.4307 147.6481 148.1365 148.2956 148.4488 148.5263 148.5826 148.7915 148.9449 149.1166 149.2514 149.6323 149.8187 149.9529 150.0553 150.1094 150.3264 150.3726 150.4271 150.7616 150.8666 151.0531 151.4286 151.9106 152.1596 152.3706 152.4891 153.1182 153.2175 153.8544 154.0904 154.6165 154.8468 155.1364 155.1976 155.6403 155.8609 156.1805 156.3168 156.5788 156.7094 156.8154 156.8725 156.9538 157.1639 157.2980 157.4591 157.8823 158.0146 158.1478 158.6070 159.0632 159.0980 159.4469 159.6363 160.3784 160.4955 161.5795 161.9167 162.0948 163.3002 163.9640 164.6798 164.8481 165.8189 165.9411 169.4381 169.7070 170.6119 171.7158 172.4596 174.3790 176.3007 178.5777 180.0082 181.3469 182.2630 185.5300 186.9903 187.2772 187.9590 188.6228 189.4103 189.6759 190.4834 190.5704 191.5637 192.5728 193.1111 193.1510 195.9843 196.9499 199.9511 201.4496 203.7717 206.5093 207.3870 208.2441 213.0007 230.2108 236.2369 241.5624 248.2729 249.4101 337.5346 619.7020 622.9521 625.3672 629.9827 630.6976 632.4225 633.2122 633.3938 634.4122 635.0785 635.2710 635.9362 636.4855 637.1413 637.2725 637.8457 639.8604 640.9630 643.1732 643.6822 644.6946 647.3718 654.3101 656.2591 658.5784 1214.6715 1216.2372 1564.0792 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 0.439078 -0.194371 -0.282663 -0.295474 -0.259469 -0.120302 -0.152595 -0.393479 -0.421318 -0.100554 -0.055988 -0.130209 -0.031882 -0.240944 -0.249230 0.339551 -0.088066 -0.109396 0.055935 -0.187067 0.267603 0.087285 -0.277554 0.262362 -0.118952 -0.188464 -0.167079 -0.110848 -0.149344 0.086523 0.073806 0.087623 0.074217 0.107010 0.097040 0.086471 0.093657 0.102597 0.086083 0.081965 0.093300 0.103352 0.121003 0.113468 0.118643 0.097026 0.113577 0.120993 0.034486 0.091974 0.080636 0.085332 0.099031 0.123574 0.122530 0.126132 0.124249 0.127138 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 13.5609 9.1944 8.2827 8.2955 6.2595 6.1203 6.1526 6.3935 6.4213 6.1006 6.0560 6.1302 6.0319 6.2409 6.2492 5.6604 6.0881 6.1094 5.9441 6.1871 5.7324 5.9127 6.2776 5.7376 6.1190 6.1885 6.1671 6.1108 6.1493 0.9135 0.9262 0.9124 0.9258 0.8930 0.9030 0.9135 0.9063 0.8974 0.9139 0.9180 0.9067 0.8966 0.8790 0.8865 0.8814 0.9030 0.8864 0.8790 0.9655 0.9080 0.9194 0.9147 0.9010 0.8764 0.8775 0.8739 0.8758 0.8729 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 0.4391 -0.1944 -0.2827 -0.2955 -0.2595 -0.1203 -0.1526 -0.3935 -0.4213 -0.1006 -0.0560 -0.1302 -0.0319 -0.2409 -0.2492 0.3396 -0.0881 -0.1094 0.0559 -0.1871 0.2676 0.0873 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0.9968 0.9934 1.0075 1.0065 1.0101 1.0144 1.0155 1.0021 0.9997 1.0004 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 0.9436 1.0087 0.9720 0.9720 1.0836 1.1368 0.8987 0.9375 0.9971 0.9050 0.9774 0.9815 0.9104 0.9927 1.0212 1.3047 1.3376 0.9746 0.9735 0.9740 0.9754 0.9755 0.9769 0.8741 0.9941 1.0099 1.5061 0.9847 1.3971 0.9826 1.3688 1.3871 1.3691 0.9833 1.2958 0.9799 1.4140 0.9531 1.4158 0.9702 1.3851 1.4323 0.9787 0.9623 0.9655 0.9929 0.9937 0.9960 0.9909 1.3270 1.3746 1.4073 0.9749 1.4613 0.9801 1.4145 0.9865 1.3858 0.9869 0.9963 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 -0.033624539 -1510.083559255311 -18.63827 18.38981 -0.24846 23.13009 -22.79806 0.33202 3.06463 -3.24492 -0.18029 0.45219 1.14938