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:-3.9329,1.608,1.0661;2.1584,-4.3966,-.6747;1.6214,3.2318,-.6199;1.9923,-1.8245,-1.5465;-4.1572,.0865,-.047;-2.9859,-.8852,.0932;-2.2175,2.2619,.6745;-4.0427,1.1057,2.8789;-5.2493,2.8986,.681;-2.8645,-1.9075,-1.0406;-1.1054,1.8951,1.4282;-1.9681,2.9854,-.4972;-1.5403,-2.6168,-.9855;.1932,2.1994,1.0403;-.688,3.3087,-.9007;.4115,2.9044,-.1401;-.3767,-1.9153,-1.3003;-1.4219,-3.9345,-.5654;.8656,-2.5104,-1.1992;-.1793,-4.548,-.4627;.9542,-3.8317,-.7773;2.7753,2.7659,.0546;3.9858,3.1865,-.7439;2.7889,-1.3237,-.5628;4.0374,-.8597,-.9635;2.4066,-1.2407,.77;4.9066,-.3308,-.0256;3.2919,-.709,1.6986;4.5426,-.2543,1.3128;-5.1107,-.4149,.1461;-4.2118,.4455,-1.0817;-3.0443,-1.4152,1.0487;-2.051,-.3201,.1284;-3.3364,.3144,3.1346;-3.8454,1.949,3.5424;-5.0402,.7315,3.1153;-6.2507,2.511,.8759;-5.1186,3.7928,1.2918;-5.2252,3.2123,-.3638;-3.6866,-2.6262,-.9994;-2.9591,-1.3863,-1.9978;-1.2372,1.3358,2.3476;-2.7941,3.3011,-1.1254;1.017,1.8698,1.6586;-.5186,3.8656,-1.8134;-.43,-.8831,-1.6281;-2.3106,-4.499,-.3126;-.0894,-5.5766,-.1399;2.7492,1.6757,.1535;2.8219,3.1873,1.0662;4.0372,4.2698,-.8511;4.8904,2.8523,-.237;3.9752,2.7396,-1.7374;4.3196,-.9287,-2.0059;1.4318,-1.5817,1.0923;5.8795,.0194,-.3447;2.9922,-.6546,2.7371;5.2278,.1515,2.0445; 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 2924.9080493741 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 6.123e-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 0.398 sec Total time needed 0.802 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:-3.9329,1.608,1.0661;2.1584,-4.3966,-.6747;1.6214,3.2318,-.6199;1.9923,-1.8245,-1.5465;-4.1572,.0865,-.047;-2.9859,-.8852,.0932;-2.2175,2.2619,.6745;-4.0427,1.1057,2.8789;-5.2493,2.8986,.681;-2.8645,-1.9075,-1.0406;-1.1054,1.8951,1.4282;-1.9681,2.9854,-.4972;-1.5403,-2.6168,-.9855;.1932,2.1994,1.0403;-.688,3.3087,-.9007;.4115,2.9044,-.1401;-.3767,-1.9153,-1.3003;-1.4219,-3.9345,-.5654;.8656,-2.5104,-1.1992;-.1793,-4.548,-.4627;.9542,-3.8317,-.7773;2.7753,2.7659,.0546;3.9858,3.1865,-.7439;2.7889,-1.3237,-.5628;4.0374,-.8597,-.9635;2.4066,-1.2407,.77;4.9066,-.3308,-.0256;3.2919,-.709,1.6986;4.5426,-.2543,1.3128;-5.1107,-.4149,.1461;-4.2118,.4455,-1.0817;-3.0443,-1.4152,1.0487;-2.051,-.3201,.1284;-3.3364,.3144,3.1346;-3.8454,1.949,3.5424;-5.0402,.7315,3.1153;-6.2507,2.511,.8759;-5.1186,3.7928,1.2918;-5.2252,3.2123,-.3638;-3.6866,-2.6262,-.9994;-2.9591,-1.3863,-1.9978;-1.2372,1.3358,2.3476;-2.7941,3.3011,-1.1254;1.017,1.8698,1.6586;-.5186,3.8656,-1.8134;-.43,-.8831,-1.6281;-2.3106,-4.499,-.3126;-.0894,-5.5766,-.1399;2.7492,1.6757,.1535;2.8219,3.1873,1.0662;4.0372,4.2698,-.8511;4.8904,2.8523,-.237;3.9752,2.7396,-1.7374;4.3196,-.9287,-2.0059;1.4318,-1.5817,1.0923;5.8795,.0194,-.3447;2.9922,-.6546,2.7371;5.2278,.1515,2.0445; 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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131.2028 131.2389 131.2588 131.5126 131.6551 131.9612 132.1110 132.1706 132.3922 132.6348 132.8607 133.0543 133.1228 133.2834 133.3303 133.4087 133.9841 134.2541 134.5464 134.8130 134.8785 135.1056 135.2528 135.3803 135.6837 135.8131 136.2129 136.4802 136.5352 136.6324 136.9920 137.2971 137.7421 137.8237 138.1565 138.3715 138.4612 138.5165 138.7228 139.0027 139.4979 139.6108 139.7697 139.9651 140.0920 140.2729 140.4989 140.6087 140.8914 141.2288 141.3342 141.4522 141.7687 141.9561 142.1515 142.6781 142.9550 143.1042 143.4438 143.5682 143.7506 143.8551 144.0159 144.1054 144.4203 144.5765 144.7488 144.8276 144.9814 145.0713 145.3593 146.0871 146.2809 146.7598 146.8882 147.1275 147.2571 147.4499 147.8831 148.1950 148.4027 148.4623 148.5309 148.7200 148.8222 148.9567 149.1413 149.3307 149.5794 149.7311 149.8397 149.9386 150.0232 150.2451 150.4653 150.5474 150.7174 151.0144 151.1065 151.5154 151.7184 152.0583 152.2293 152.3504 153.1881 153.3915 153.7968 153.9940 154.0964 154.5636 154.6273 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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 0.453270 -0.194590 -0.287936 -0.299299 -0.240665 -0.101452 -0.146846 -0.401411 -0.408530 -0.106532 -0.102184 -0.054063 0.048142 -0.244583 -0.267632 0.345806 -0.196453 -0.138240 0.112955 -0.161642 0.241393 0.117921 -0.273905 0.304939 -0.201220 -0.147899 -0.123061 -0.147280 -0.151016 0.078166 0.066823 0.082875 0.058489 0.086004 0.106253 0.097713 0.092740 0.100272 0.085973 0.072938 0.085244 0.111753 0.102234 0.098570 0.112438 0.121883 0.111344 0.122256 0.010250 0.086911 0.096922 0.075312 0.088639 0.122853 0.121317 0.126197 0.125557 0.124085 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 13.5467 9.1946 8.2879 8.2993 6.2407 6.1015 6.1468 6.4014 6.4085 6.1065 6.1022 6.0541 5.9519 6.2446 6.2676 5.6542 6.1965 6.1382 5.8870 6.1616 5.7586 5.8821 6.2739 5.6951 6.2012 6.1479 6.1231 6.1473 6.1510 0.9218 0.9332 0.9171 0.9415 0.9140 0.8937 0.9023 0.9073 0.8997 0.9140 0.9271 0.9148 0.8882 0.8978 0.9014 0.8876 0.8781 0.8887 0.8777 0.9898 0.9131 0.9031 0.9247 0.9114 0.8771 0.8787 0.8738 0.8744 0.8759 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 0.4533 -0.1946 -0.2879 -0.2993 -0.2407 -0.1015 -0.1468 -0.4014 -0.4085 -0.1065 -0.1022 -0.0541 0.0481 -0.2446 -0.2676 0.3458 -0.1965 -0.1382 0.1130 -0.1616 0.2414 0.1179 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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 -0.032251940 -1510.082062658667 -18.44796 18.13345 -0.31451 21.66805 -21.69692 -0.02887 9.84594 -9.33053 0.51541 0.60448 1.53647