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:-3.3707,1.328,.7945;1.1459,-4.9057,.5562;2.1396,3.8061,.9885;1.9803,-2.9848,-1.1481;-3.2397,-.3812,-.0073;-2.7667,-.3638,-1.4582;-1.6784,2.1411,.8472;-4.0366,1.1243,2.5455;-4.5431,2.4046,-.2176;-2.6751,-1.7558,-2.094;-.9263,2.2235,2.0236;-1.0976,2.6729,-.3021;-1.6653,-2.6358,-1.4133;.3319,2.794,2.0507;.1686,3.2415,-.304;.8969,3.3009,.8804;-.306,-2.4066,-1.5993;-2.0514,-3.6602,-.5566;.6479,-3.1673,-.9426;-1.1092,-4.4354,.1027;.2325,-4.1775,-.086;2.7938,4.267,-.1759;4.1818,4.7173,.2138;2.5561,-1.7989,-.7952;2.0061,-.9284,.1367;3.77,-1.5013,-1.4025;2.6842,.2382,.4594;4.4348,-.3333,-1.0693;3.897,.5439,-.1372;-2.5629,-.9935,.5979;-4.219,-.8708,.0551;-1.7859,.118,-1.5219;-3.444,.2441,-2.0657;-3.4152,.4579,3.1458;-4.0996,2.0789,3.0696;-5.0398,.6952,2.5295;-4.6898,3.3774,.2532;-4.1692,2.5893,-1.2261;-5.5238,1.9363,-.3195;-3.6589,-2.2314,-2.0636;-2.4169,-1.6509,-3.1515;-1.3293,1.8353,2.9519;-1.6386,2.6524,-1.2418;.8952,2.8488,2.9739;.5681,3.627,-1.2317;.0263,-1.6187,-2.266;-3.104,-3.8589,-.4001;-1.409,-5.2331,.7692;2.2381,5.0999,-.6237;2.849,3.467,-.9238;4.7104,5.087,-.6643;4.1462,5.5205,.9489;4.7624,3.8964,.6341;1.0611,-1.1465,.6164;4.1863,-2.1901,-2.1257;2.2533,.9062,1.1917;5.3813,-.1094,-1.5439;4.422,1.4516,.1293; 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 2908.9379167559 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 5.735e-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 0.425 sec Total time needed 0.817 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:-3.3707,1.328,.7945;1.1459,-4.9057,.5562;2.1396,3.8061,.9885;1.9803,-2.9848,-1.1481;-3.2397,-.3812,-.0073;-2.7667,-.3638,-1.4582;-1.6784,2.1411,.8472;-4.0366,1.1243,2.5455;-4.5431,2.4046,-.2176;-2.6751,-1.7558,-2.094;-.9263,2.2235,2.0236;-1.0976,2.6729,-.3021;-1.6653,-2.6358,-1.4133;.3319,2.794,2.0507;.1686,3.2415,-.304;.8969,3.3009,.8804;-.306,-2.4066,-1.5993;-2.0514,-3.6602,-.5566;.6479,-3.1673,-.9426;-1.1092,-4.4354,.1027;.2325,-4.1775,-.086;2.7938,4.267,-.1759;4.1818,4.7173,.2138;2.5561,-1.7989,-.7952;2.0061,-.9284,.1367;3.77,-1.5013,-1.4025;2.6842,.2382,.4594;4.4348,-.3333,-1.0693;3.897,.5439,-.1372;-2.5629,-.9935,.5979;-4.219,-.8708,.0551;-1.7859,.118,-1.5219;-3.444,.2441,-2.0657;-3.4152,.4579,3.1458;-4.0996,2.0789,3.0696;-5.0398,.6952,2.5295;-4.6898,3.3774,.2532;-4.1692,2.5893,-1.2261;-5.5238,1.9363,-.3195;-3.6589,-2.2314,-2.0636;-2.4169,-1.6509,-3.1515;-1.3293,1.8353,2.9519;-1.6386,2.6524,-1.2418;.8952,2.8488,2.9739;.5681,3.627,-1.2317;.0263,-1.6187,-2.266;-3.104,-3.8589,-.4001;-1.409,-5.2331,.7692;2.2381,5.0999,-.6237;2.849,3.467,-.9238;4.7104,5.087,-.6643;4.1462,5.5205,.9489;4.7624,3.8964,.6341;1.0611,-1.1465,.6164;4.1863,-2.1901,-2.1257;2.2533,.9062,1.1917;5.3813,-.1094,-1.5439;4.422,1.4516,.1293; 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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131.0556 131.2392 131.5205 131.7171 131.8486 131.9218 132.0128 132.1608 132.3269 132.5178 132.6725 133.0652 133.1003 133.4521 133.5650 133.9387 134.0570 134.1819 134.2301 134.3667 134.8720 135.1124 135.3381 135.5308 135.6856 135.9282 135.9626 136.1831 136.5456 136.5985 136.7111 137.0721 137.4386 137.7353 137.9577 138.1417 138.3946 138.4835 138.6431 138.7812 138.9812 139.1081 139.5323 139.5912 139.6708 140.0151 140.0995 140.3020 140.3795 141.1559 141.3411 141.5498 141.6931 142.1979 142.4100 142.8766 143.0050 143.1597 143.3493 143.5291 143.5408 143.6578 143.7902 144.1221 144.1555 144.4852 144.7160 144.7679 145.1734 145.4061 145.8206 146.2998 146.3844 146.6493 146.7964 147.1994 147.4112 147.5093 147.8534 148.0182 148.1298 148.2298 148.4742 148.7224 148.7836 149.0573 149.2022 149.2385 149.3864 149.5617 149.7733 149.8916 150.1574 150.2080 150.4027 150.5999 150.7050 150.9957 151.1611 151.4092 151.7134 151.9009 152.1015 152.2921 153.0921 153.2485 153.6738 153.7533 153.8037 154.3770 154.7768 155.0274 155.0629 155.7045 155.8183 155.9845 156.3085 156.3585 156.4702 156.6324 156.9036 157.1090 157.2709 157.4028 157.4308 157.7965 157.9860 158.0660 158.4248 158.4977 158.9846 159.2927 159.6280 160.9116 161.0867 161.5533 161.9415 162.2319 163.0509 164.5407 164.6631 164.9144 168.6903 169.0264 169.5875 170.2998 171.6875 173.1576 174.0948 175.0688 177.5473 179.7223 181.0055 182.3332 186.0678 186.6212 187.0732 188.0826 188.9805 189.2313 189.7135 190.2980 190.5549 191.4639 192.4184 193.0732 193.1730 195.9451 196.6482 200.3556 201.4646 203.6172 206.3660 206.9566 207.7731 213.1483 230.1854 236.2738 241.5631 248.2435 249.3168 338.6978 618.2939 619.1776 620.7719 629.6737 630.2488 632.1602 632.6822 632.8916 634.4268 634.5472 635.3453 635.8129 637.0506 637.3684 638.0644 638.7056 640.0004 640.1018 642.6919 643.2700 645.0402 646.3529 654.2988 655.9107 658.7353 1214.6896 1215.4544 1563.6315 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 0.441979 -0.191938 -0.281678 -0.296864 -0.216948 -0.123448 -0.099602 -0.432603 -0.387819 -0.136136 -0.046459 -0.161222 0.032225 -0.272513 -0.163624 0.265842 -0.154808 -0.151490 0.127051 -0.151971 0.209063 0.001155 -0.253437 0.261818 -0.134084 -0.204754 -0.151999 -0.098009 -0.178308 0.083124 0.071181 0.069781 0.084695 0.090825 0.102587 0.095680 0.103661 0.083507 0.097170 0.075477 0.095884 0.110856 0.110386 0.119284 0.101844 0.119970 0.109469 0.121534 0.098302 0.088898 0.081262 0.091225 0.081779 0.120205 0.123634 0.158079 0.120965 0.139317 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 13.5580 9.1919 8.2817 8.2969 6.2169 6.1234 6.0996 6.4326 6.3878 6.1361 6.0465 6.1612 5.9678 6.2725 6.1636 5.7342 6.1548 6.1515 5.8729 6.1520 5.7909 5.9988 6.2534 5.7382 6.1341 6.2048 6.1520 6.0980 6.1783 0.9169 0.9288 0.9302 0.9153 0.9092 0.8974 0.9043 0.8963 0.9165 0.9028 0.9245 0.9041 0.8891 0.8896 0.8807 0.8982 0.8800 0.8905 0.8785 0.9017 0.9111 0.9187 0.9088 0.9182 0.8798 0.8764 0.8419 0.8790 0.8607 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 0.4420 -0.1919 -0.2817 -0.2969 -0.2169 -0.1234 -0.0996 -0.4326 -0.3878 -0.1361 -0.0465 -0.1612 0.0322 -0.2725 -0.1636 0.2658 -0.1548 -0.1515 0.1271 -0.1520 0.2091 0.0012 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0.9904 0.9813 1.0065 1.0059 1.0083 1.0171 1.0144 0.9831 1.0002 0.9912 -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 0.9458 1.0104 0.9800 0.9664 1.1039 1.1045 0.8968 0.9516 0.9918 0.9047 0.9753 0.9833 0.9364 0.9986 0.9983 1.3298 1.3688 0.9767 0.9789 0.9738 0.9729 0.9754 0.9738 0.8757 1.0256 1.0164 1.4738 0.9745 1.4822 0.9605 1.3699 1.3623 1.3462 0.9997 1.3237 0.9632 1.4068 0.9595 1.4135 0.9825 1.3908 1.4398 0.9796 0.9781 0.9729 0.9779 0.9925 0.9939 0.9897 1.3493 1.3957 1.4248 0.9664 1.4690 0.9732 1.4333 0.9578 1.4145 0.9803 0.9755 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 -0.031738374 -1510.082029616633 -15.40080 14.86889 -0.53191 30.03361 -29.09598 0.93763 -1.27630 0.74473 -0.53157 1.20194 3.05508