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 53 O O O O N 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 1 1 1 1 2 3 3 3 3 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 4 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.9867,3.1251,-1.0882;-2.133,-1.9917,.4969;-1.7355,-.0728,1.5748;3.1092,-.0597,.797;-1.4499,-5.1466,1.1958;-3.4863,1.2657,-.4808;-4.5195,.7856,.477;-3.4876,-.1964,-.0536;-2.3826,2.1997,-.0925;-1.0418,2.1466,-.6795;-4.5167,1.2227,1.9215;-5.9151,.5863,-.0683;-2.3766,-.6958,.7709;.1213,2.6716,.1201;-.6803,1.1132,-1.715;-.9998,-2.5737,1.133;.2681,-2.2466,.3816;-1.2606,-4.0146,1.1597;1.1408,-1.3036,.9006;.526,-2.8347,-.8513;2.2871,-.9571,.1954;1.6728,-2.4853,-1.5429;2.5619,-1.5527,-1.0289;3.9193,.7632,.066;5.2145,.945,.5265;3.4633,1.4527,-1.0509;6.0555,1.8299,-.1305;4.3178,2.3279,-1.7031;5.6143,2.5215,-1.2484;-3.8246,1.4163,-1.5012;-3.8503,-.9109,-.7828;-2.4621,2.6282,.9054;-5.0389,2.1766,2.014;-5.0532,.4962,2.5338;-3.5259,1.3409,2.3494;-6.4843,1.515,-.0019;-6.452,-.1762,.498;-5.9067,.2796,-1.1149;-.1977,3.4141,.8511;.8647,3.1413,-.5268;.6114,1.8604,.6592;-1.5484,.7356,-2.2531;-.1728,.264,-1.2542;.0013,1.542,-2.4531;-.9187,-2.2301,2.1688;.9371,-.824,1.8492;-.1517,-3.5715,-1.2631;1.8886,-2.9512,-2.4949;3.4601,-1.302,-1.5776;5.5508,.4028,1.4002;2.4492,1.3171,-1.4044;7.0639,1.9739,.2341;3.9607,2.8681,-2.5699;6.2733,3.21,-1.7595; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2773.9121219125 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 6.001e-06 Time for diagonalization 0.344 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.328 sec Total time needed 0.680 sec 8 8 8 8 7 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 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.9867,3.1251,-1.0882;-2.133,-1.9917,.4969;-1.7355,-.0728,1.5748;3.1092,-.0597,.797;-1.4499,-5.1466,1.1958;-3.4863,1.2657,-.4808;-4.5195,.7856,.477;-3.4876,-.1964,-.0536;-2.3826,2.1997,-.0925;-1.0418,2.1466,-.6795;-4.5167,1.2227,1.9215;-5.9151,.5863,-.0683;-2.3766,-.6958,.7709;.1213,2.6716,.1201;-.6803,1.1132,-1.715;-.9998,-2.5737,1.133;.2681,-2.2466,.3816;-1.2606,-4.0146,1.1597;1.1408,-1.3036,.9006;.526,-2.8347,-.8513;2.2871,-.9571,.1954;1.6728,-2.4853,-1.5429;2.5619,-1.5526,-1.0289;3.9193,.7632,.066;5.2145,.945,.5265;3.4633,1.4527,-1.0509;6.0555,1.8299,-.1305;4.3178,2.3279,-1.7031;5.6143,2.5215,-1.2484;-3.8246,1.4163,-1.5012;-3.8503,-.9109,-.7828;-2.4621,2.6282,.9054;-5.0389,2.1766,2.014;-5.0532,.4962,2.5338;-3.5259,1.3409,2.3494;-6.4843,1.515,-.0019;-6.452,-.1762,.498;-5.9067,.2796,-1.1149;-.1977,3.4141,.8511;.8647,3.1413,-.5268;.6114,1.8604,.6592;-1.5484,.7356,-2.2531;-.1728,.264,-1.2542;.0013,1.542,-2.4531;-.9187,-2.2301,2.1688;.9371,-.824,1.8492;-.1517,-3.5715,-1.2631;1.8886,-2.9512,-2.4949;3.4601,-1.302,-1.5776;5.5508,.4028,1.4002;2.4492,1.3171,-1.4044;7.0639,1.9739,.2341;3.9607,2.8681,-2.5699;6.2733,3.21,-1.7595; 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.9867,3.1251,-1.0882;-2.133,-1.9917,.4969;-1.7355,-.0728,1.5748;3.1092,-.0597,.797;-1.4499,-5.1466,1.1958;-3.4863,1.2657,-.4808;-4.5195,.7856,.477;-3.4876,-.1964,-.0536;-2.3826,2.1997,-.0925;-1.0418,2.1466,-.6795;-4.5167,1.2227,1.9215;-5.9151,.5863,-.0683;-2.3766,-.6958,.7709;.1213,2.6716,.1201;-.6803,1.1132,-1.715;-.9998,-2.5737,1.133;.2681,-2.2466,.3816;-1.2606,-4.0146,1.1597;1.1408,-1.3036,.9006;.526,-2.8347,-.8513;2.2871,-.9571,.1954;1.6728,-2.4853,-1.5429;2.5619,-1.5527,-1.0289;3.9193,.7632,.066;5.2145,.945,.5265;3.4633,1.4527,-1.0509;6.0555,1.8299,-.1305;4.3178,2.3279,-1.7031;5.6143,2.5215,-1.2484;-3.8246,1.4163,-1.5012;-3.8503,-.9109,-.7828;-2.4621,2.6282,.9054;-5.0389,2.1766,2.014;-5.0532,.4962,2.5338;-3.5259,1.3409,2.3494;-6.4843,1.515,-.0019;-6.452,-.1762,.498;-5.9067,.2796,-1.1149;-.1977,3.4141,.8511;.8647,3.1413,-.5268;.6114,1.8604,.6592;-1.5484,.7356,-2.2531;-.1728,.264,-1.2542;.0013,1.542,-2.4531;-.9187,-2.2301,2.1688;.9371,-.824,1.8492;-.1517,-3.5715,-1.2631;1.8886,-2.9512,-2.4949;3.4601,-1.302,-1.5776;5.5508,.4028,1.4002;2.4492,1.3171,-1.4044;7.0639,1.9739,.2341;3.9607,2.8681,-2.5699;6.2733,3.21,-1.7595; 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174.0009 174.1295 176.1468 177.9405 178.9791 180.4451 181.1167 182.9573 185.5020 186.4486 186.6400 186.9379 187.5818 189.4877 189.9847 191.4849 192.2768 192.6857 193.2023 193.7316 195.3871 195.6570 197.1114 199.5779 202.4656 202.9099 205.0930 207.0279 207.1458 618.5128 623.2735 624.7392 626.0162 631.0615 631.6751 632.3332 632.8210 633.9752 634.5021 635.2665 635.5044 636.6211 636.9344 637.8202 640.5383 642.2275 643.0398 647.3623 648.1834 650.8315 651.7102 657.2878 658.2143 876.7215 1202.9964 1207.7008 1213.6899 1216.3078 -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 O O O O N 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 -0.381342 -0.254088 -0.395226 -0.297033 -0.001673 -0.123551 0.093830 -0.101259 0.116701 0.254403 -0.283998 -0.236366 0.337568 -0.258489 -0.262066 0.326868 -0.006748 -0.260617 -0.178787 -0.150450 0.216203 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