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:-2.8008,1.3975,.316;1.0613,-5.0851,.7012;2.3878,3.9019,2.1452;1.7068,-3.1805,-1.0742;-2.3299,-.1455,-.6664;-3.4803,-1.089,-1.0077;-1.2119,2.2313,.8736;-3.8136,.8964,1.8264;-3.8017,2.5755,-.7622;-3.0621,-2.2823,-1.8815;-.7349,3.4001,.29;-.4259,1.6708,1.8886;-1.9694,-3.0959,-1.2487;.4611,3.9935,.6792;.7638,2.2405,2.2951;1.2202,3.4145,1.6913;-.637,-2.7973,-1.5112;-2.2561,-4.1007,-.3316;.3946,-3.4472,-.849;-1.2358,-4.7825,.3146;.078,-4.4459,.0632;2.9402,5.0477,1.5334;4.2784,5.3229,2.1788;2.1023,-1.8865,-1.275;3.0929,-1.6683,-2.2212;1.58,-.8243,-.5463;3.5592,-.3802,-2.4378;2.0401,.4609,-.7863;3.0302,.6893,-1.7308;-1.8156,.1758,-1.5797;-1.5732,-.6839,-.0878;-4.2746,-.548,-1.5317;-3.9306,-1.4675,-.0852;-4.0402,1.7593,2.4539;-4.7632,.4423,1.5384;-3.287,.1711,2.4492;-4.0628,3.4902,-.2277;-3.2616,2.8623,-1.666;-4.7361,2.111,-1.0823;-3.9354,-2.9111,-2.0724;-2.7293,-1.9101,-2.854;-1.3021,3.8816,-.4982;-.7466,.759,2.3815;.7757,4.905,.1893;1.3569,1.7871,3.079;-.3957,-2.0233,-2.2298;-3.2856,-4.357,-.1147;-1.4532,-5.5685,1.0256;2.273,5.9094,1.6572;3.0661,4.8843,.4559;4.7288,6.2096,1.7333;4.1725,5.5008,3.2484;4.964,4.4886,2.0357;3.494,-2.5058,-2.7767;.8178,-.9883,.2043;4.3353,-.2146,-3.1736;1.6205,1.283,-.2216;3.3883,1.6941,-1.91; 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 2883.7001504408 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 6.428e-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 0.456 sec Total time needed 0.849 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:-2.8008,1.3975,.316;1.0613,-5.0851,.7012;2.3878,3.9019,2.1452;1.7068,-3.1805,-1.0742;-2.3299,-.1455,-.6664;-3.4803,-1.089,-1.0077;-1.2119,2.2313,.8736;-3.8136,.8964,1.8264;-3.8017,2.5755,-.7622;-3.0621,-2.2823,-1.8815;-.7349,3.4001,.29;-.4259,1.6708,1.8886;-1.9694,-3.0959,-1.2487;.4611,3.9935,.6792;.7638,2.2405,2.2951;1.2202,3.4145,1.6913;-.637,-2.7973,-1.5112;-2.256,-4.1007,-.3316;.3946,-3.4472,-.849;-1.2358,-4.7826,.3146;.078,-4.4459,.0632;2.9402,5.0477,1.5334;4.2784,5.3229,2.1788;2.1023,-1.8865,-1.275;3.0929,-1.6683,-2.2212;1.58,-.8243,-.5463;3.5592,-.3802,-2.4378;2.0401,.4609,-.7863;3.0302,.6893,-1.7308;-1.8156,.1758,-1.5797;-1.5732,-.6839,-.0878;-4.2746,-.548,-1.5317;-3.9306,-1.4675,-.0852;-4.0402,1.7593,2.4539;-4.7632,.4423,1.5384;-3.287,.1711,2.4492;-4.0628,3.4902,-.2277;-3.2616,2.8623,-1.666;-4.7361,2.111,-1.0823;-3.9354,-2.9111,-2.0724;-2.7293,-1.9101,-2.8541;-1.3021,3.8816,-.4982;-.7466,.759,2.3815;.7757,4.905,.1893;1.3569,1.7871,3.079;-.3957,-2.0233,-2.2298;-3.2856,-4.357,-.1147;-1.4532,-5.5685,1.0256;2.273,5.9094,1.6572;3.0661,4.8843,.4559;4.7288,6.2096,1.7333;4.1725,5.5008,3.2484;4.964,4.4886,2.0357;3.494,-2.5058,-2.7767;.8178,-.9883,.2043;4.3353,-.2146,-3.1736;1.6205,1.283,-.2216;3.3883,1.6941,-1.91; 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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131.2743 131.4501 131.5528 131.7429 131.8002 131.9137 132.0179 132.1472 132.2790 132.4116 132.7992 132.9111 133.2385 133.2635 133.5970 133.6772 133.8577 134.1238 134.3086 134.4925 134.6353 135.0636 135.2529 135.5723 135.7688 135.8144 135.9922 136.3080 136.5071 136.5800 136.8460 136.9018 137.3356 137.6957 137.7979 138.2096 138.2281 138.4737 138.5904 138.6372 138.9510 139.2147 139.5468 139.7712 139.9898 140.1036 140.1343 140.3482 140.4005 140.9843 141.3111 141.4405 141.7724 141.9154 142.2286 142.7309 143.0252 143.2299 143.4452 143.4918 143.5119 143.6854 143.8248 143.9814 144.1793 144.4228 144.6600 144.8948 144.9688 145.1585 146.0875 146.4688 146.5507 146.8414 147.0544 147.1054 147.4600 147.6475 147.7928 147.9928 148.0274 148.0605 148.1415 148.3607 148.6659 148.8677 148.8849 149.1095 149.3338 149.4571 149.5973 149.8918 150.0193 150.2306 150.4055 150.5576 150.7480 151.1650 151.2522 151.5572 151.7691 152.0039 152.3759 152.4454 152.9743 153.2845 153.5991 153.6285 153.7395 154.3338 154.7862 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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 0.459968 -0.193292 -0.279027 -0.294359 -0.203191 -0.137882 -0.106503 -0.402038 -0.421882 -0.138237 -0.121809 -0.142428 0.105050 -0.196924 -0.218699 0.303424 -0.250006 -0.186156 0.206968 -0.144056 0.171202 0.044048 -0.256725 0.290027 -0.231994 -0.224493 -0.058732 0.017241 -0.220340 0.083207 0.055401 0.075247 0.076015 0.106271 0.095024 0.095159 0.105423 0.092381 0.094890 0.086556 0.082035 0.108034 0.108772 0.102836 0.114392 0.126340 0.111034 0.120230 0.079633 0.075868 0.077289 0.087340 0.087870 0.124260 0.138118 0.122836 0.081244 0.117141 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 13.5400 9.1933 8.2790 8.2944 6.2032 6.1379 6.1065 6.4020 6.4219 6.1382 6.1218 6.1424 5.8949 6.1969 6.2187 5.6966 6.2500 6.1862 5.7930 6.1441 5.8288 5.9560 6.2567 5.7100 6.2320 6.2245 6.0587 5.9828 6.2203 0.9168 0.9446 0.9248 0.9240 0.8937 0.9050 0.9048 0.8946 0.9076 0.9051 0.9134 0.9180 0.8920 0.8912 0.8972 0.8856 0.8737 0.8890 0.8798 0.9204 0.9241 0.9227 0.9127 0.9121 0.8757 0.8619 0.8772 0.9188 0.8829 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 0.4600 -0.1933 -0.2790 -0.2944 -0.2032 -0.1379 -0.1065 -0.4020 -0.4219 -0.1382 -0.1218 -0.1424 0.1051 -0.1969 -0.2187 0.3034 -0.2500 -0.1862 0.2070 -0.1441 0.1712 0.0440 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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 -0.031184039 -1510.080569160503 -14.41467 13.91631 -0.49836 32.26435 -30.92277 1.34158 -0.08694 -0.30765 -0.39459 1.48456 3.77344