Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N N N N 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 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.7023,.7756,.2123;1.6835,-1.3767,-1.529;-4.7983,-.0644,2.1123;-3.7268,-.1543,.0958;-1.7196,-.8656,-.649;4.5941,-1.7061,-1.7097;1.951,-.1147,-1.1084;4.6237,-1.6333,.4294;5.4247,-2.6488,-1.2873;5.4319,-2.5944,-.0152;-6.9412,1.2468,.8;-7.6683,1.8659,-.3873;-7.7543,.0857,1.3602;-6.6741,2.3125,1.8571;-4.7604,.1683,.9313;-2.5125,-.7497,.4076;-.5197,-1.405,-.5037;3.1373,.0349,-.6678;3.5422,1.3677,-.1876;.2945,-1.5079,-1.7659;-2.1358,-1.1742,1.682;4.0965,-1.0833,-.6347;-.0435,-1.863,.7151;-.8791,-1.7349,1.8133;2.6524,2.4425,-.2727;4.8077,1.5827,.3534;3.0269,3.6968,.1678;5.1778,2.8447,.7947;4.2928,3.9047,.7023;4.3286,-1.5154,-3.1135;-7.0934,2.6849,-.8211;-8.6303,2.2656,-.0676;-7.855,1.1278,-1.1681;-7.9004,-.6891,.6062;-7.2892,-.3632,2.2347;-8.7406,.4463,1.6548;-7.6212,2.7553,2.1679;-6.0538,3.1148,1.4551;-6.1887,1.9078,2.7416;-3.8119,.0978,-.8769;.1809,-2.4967,-2.2159;-.0542,-.7617,-2.484;-2.7917,-1.0644,2.5292;.9433,-2.294,.8106;-.548,-2.0723,2.7866;1.6649,2.2867,-.6841;5.5077,.7657,.4567;2.3272,4.5189,.0958;6.1629,2.9927,1.2162;4.5831,4.8886,1.0463;3.5753,-2.2196,-3.4585;3.9725,-.5025,-3.2816;5.2503,-1.6669,-3.6673; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2756.7140040102 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 7.890e-06 Time for diagonalization 0.543 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.269 sec Total time needed 0.819 sec 8 8 8 7 7 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.7023,.7756,.2123;1.6835,-1.3767,-1.529;-4.7983,-.0644,2.1123;-3.7268,-.1543,.0958;-1.7196,-.8656,-.649;4.5941,-1.7061,-1.7097;1.951,-.1147,-1.1084;4.6237,-1.6333,.4294;5.4247,-2.6488,-1.2873;5.4319,-2.5944,-.0152;-6.9412,1.2468,.8;-7.6683,1.8659,-.3873;-7.7543,.0857,1.3602;-6.6741,2.3125,1.8571;-4.7604,.1683,.9313;-2.5125,-.7497,.4076;-.5197,-1.405,-.5037;3.1373,.0349,-.6678;3.5422,1.3677,-.1876;.2945,-1.5079,-1.7659;-2.1358,-1.1742,1.682;4.0965,-1.0833,-.6347;-.0435,-1.863,.7151;-.8791,-1.7349,1.8133;2.6524,2.4425,-.2727;4.8077,1.5827,.3534;3.0269,3.6968,.1678;5.1778,2.8447,.7947;4.2928,3.9047,.7023;4.3286,-1.5154,-3.1135;-7.0934,2.6849,-.8211;-8.6303,2.2656,-.0676;-7.855,1.1278,-1.1681;-7.9004,-.6891,.6062;-7.2892,-.3632,2.2347;-8.7406,.4463,1.6548;-7.6212,2.7553,2.1679;-6.0538,3.1148,1.4551;-6.1887,1.9078,2.7416;-3.8119,.0978,-.8769;.1809,-2.4967,-2.2159;-.0542,-.7617,-2.484;-2.7917,-1.0644,2.5292;.9433,-2.294,.8106;-.548,-2.0723,2.7866;1.6649,2.2867,-.6841;5.5077,.7657,.4567;2.3272,4.5189,.0958;6.1629,2.9927,1.2162;4.5831,4.8886,1.0463;3.5753,-2.2196,-3.4585;3.9725,-.5025,-3.2816;5.2503,-1.6669,-3.6673; 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 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.7023,.7756,.2123;1.6835,-1.3767,-1.529;-4.7983,-.0644,2.1123;-3.7268,-.1543,.0958;-1.7196,-.8656,-.649;4.5941,-1.7061,-1.7097;1.951,-.1147,-1.1084;4.6237,-1.6333,.4294;5.4247,-2.6488,-1.2873;5.4319,-2.5944,-.0152;-6.9412,1.2468,.8;-7.6683,1.8659,-.3873;-7.7543,.0857,1.3602;-6.6741,2.3125,1.8571;-4.7604,.1683,.9313;-2.5125,-.7497,.4076;-.5197,-1.405,-.5037;3.1373,.0349,-.6678;3.5422,1.3677,-.1876;.2945,-1.5079,-1.7659;-2.1358,-1.1742,1.682;4.0965,-1.0833,-.6347;-.0435,-1.863,.7151;-.8791,-1.7349,1.8133;2.6524,2.4425,-.2727;4.8077,1.5827,.3534;3.0269,3.6968,.1678;5.1778,2.8447,.7947;4.2928,3.9047,.7023;4.3286,-1.5154,-3.1135;-7.0934,2.6849,-.8211;-8.6303,2.2656,-.0676;-7.855,1.1278,-1.1681;-7.9004,-.6891,.6062;-7.2892,-.3632,2.2347;-8.7406,.4463,1.6548;-7.6212,2.7553,2.1679;-6.0538,3.1148,1.4551;-6.1887,1.9078,2.7416;-3.8119,.0978,-.8769;.1809,-2.4967,-2.2159;-.0542,-.7617,-2.484;-2.7917,-1.0644,2.5292;.9433,-2.294,.8106;-.548,-2.0723,2.7866;1.6649,2.2867,-.6841;5.5077,.7657,.4567;2.3272,4.5189,.0958;6.1629,2.9927,1.2162;4.5831,4.8886,1.0463;3.5753,-2.2196,-3.4585;3.9725,-.5025,-3.2816;5.2503,-1.6669,-3.6673; 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28.9267 29.0269 29.0999 29.1434 29.2896 29.5256 29.6782 29.7621 29.8514 30.1403 30.2531 30.3330 30.4993 30.6879 30.7794 30.8555 30.9621 31.0801 31.2555 31.2634 31.4135 31.5985 31.7614 31.8779 32.0578 32.0854 32.3434 32.3538 32.4658 32.5936 32.8248 32.9208 33.0062 33.0536 33.1511 33.3311 33.3890 33.4766 33.5563 33.8856 34.1657 34.2184 34.4075 34.4206 34.7029 34.7740 34.9317 35.0155 35.1976 35.4184 35.5106 35.6037 35.7594 35.8781 35.9897 36.1610 36.4107 36.6672 36.7268 36.8525 36.9853 37.0625 37.1839 37.2725 37.3872 37.6507 37.7444 37.9908 38.0160 38.1130 38.2870 38.3562 38.6010 38.6701 38.7070 38.7981 38.8299 38.9823 39.0955 39.1568 39.4397 39.6154 39.7486 39.9801 40.0387 40.1179 40.2012 40.2575 40.3782 40.5484 40.5966 40.7991 40.9298 41.0740 41.2302 41.2977 41.4525 41.4948 41.6295 41.9006 42.0880 42.1167 42.2366 42.2635 42.4411 42.5548 42.6710 42.7572 42.8255 42.9614 43.0289 43.1369 43.4420 43.5481 43.6251 43.7430 43.8533 43.8928 44.0875 44.1554 44.2532 44.2860 44.5622 44.6645 44.7958 44.8235 44.9614 45.0431 45.2203 45.2895 45.4282 45.5257 45.6335 45.8711 45.9321 46.0456 46.1082 46.4045 46.4279 46.5028 46.6269 46.8250 47.1043 47.2043 47.2601 47.3274 47.4666 47.6736 47.7161 47.9601 48.1015 48.2351 48.5462 48.6214 48.6700 48.6897 48.9164 48.9600 49.1036 49.3074 49.3944 49.6124 49.8018 49.9254 50.1083 50.3973 50.4931 50.7024 50.8872 50.9590 51.3688 51.6423 51.7419 51.9447 51.9903 52.1332 52.3180 52.7077 52.9433 53.5959 54.0441 54.1244 54.5004 54.5168 54.5665 54.7412 55.1347 55.3460 55.6472 55.7612 56.2784 56.3682 56.5190 56.8313 56.9323 57.1835 57.4286 57.6086 57.6937 57.6988 57.7637 58.0297 58.1191 58.4613 58.5935 58.7628 58.8275 59.1568 59.4044 59.4980 59.6053 59.7532 59.9017 60.1386 60.2195 60.4022 60.6469 60.9167 61.1908 61.3466 61.6750 61.8663 62.0475 62.3978 62.7045 62.7691 62.9839 63.4303 63.6472 63.7257 64.2011 64.4366 64.5331 64.7196 64.8333 65.0344 65.1781 65.5143 65.6945 65.9630 66.1412 66.2290 66.6476 66.7779 66.8193 67.4191 67.7282 67.8366 67.9075 68.0774 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