Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.2521,.1852,.0068;.8837,-.1785,1.4706;1.8976,.7307,-.0932;3.0281,-.3427,-.4707;2.7733,1.8385,.6452;-3.8323,-.2893,1.3061;1.0393,1.1897,-1.2026;-1.4947,-.3144,.0299;-.8102,.4283,1.1587;-3.8118,-.9723,-1.2973;-3.8469,-2.4157,-.8387;2.6784,-1.4646,-1.2712;3.6011,2.7065,-.1281;-1.4419,-1.391,.1957;-1.0491,-.0618,-.9315;-.7882,1.5023,.9793;-1.3378,.2575,2.0976;-4.8135,-.6276,-1.5605;-3.1746,-.8146,-2.1701;-4.3409,-3.0329,-1.5884;-2.8501,-2.826,-.6843;-4.3997,-2.5079,.0944;2.3467,-1.1584,-2.2636;1.8914,-2.0577,-.7992;3.5706,-2.0789,-1.3646;4.4666,2.1733,-.5233;3.9446,3.4918,.5403;3.0482,3.1579,-.9526; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1269.0316746569 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 1.786e-04 Time for diagonalization 0.142 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.218 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.2521,.1852,.0068;.8837,-.1785,1.4706;1.8976,.7307,-.0932;3.0281,-.3427,-.4707;2.7733,1.8385,.6452;-3.8323,-.2893,1.3061;1.0393,1.1897,-1.2026;-1.4947,-.3144,.0299;-.8102,.4283,1.1587;-3.8118,-.9723,-1.2973;-3.8469,-2.4157,-.8387;2.6784,-1.4646,-1.2712;3.6011,2.7065,-.1281;-1.4419,-1.391,.1957;-1.0491,-.0618,-.9315;-.7882,1.5023,.9793;-1.3378,.2575,2.0976;-4.8135,-.6276,-1.5605;-3.1746,-.8146,-2.1701;-4.3409,-3.0329,-1.5884;-2.8501,-2.826,-.6843;-4.3997,-2.5079,.0944;2.3467,-1.1584,-2.2636;1.8914,-2.0577,-.7992;3.5706,-2.0789,-1.3646;4.4666,2.1733,-.5233;3.9446,3.4918,.5403;3.0482,3.1579,-.9526; 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 4 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.2521,.1852,.0068;.8837,-.1785,1.4706;1.8976,.7307,-.0932;3.0281,-.3427,-.4707;2.7733,1.8385,.6452;-3.8323,-.2893,1.3061;1.0393,1.1897,-1.2026;-1.4947,-.3144,.0299;-.8102,.4283,1.1587;-3.8118,-.9723,-1.2973;-3.8469,-2.4157,-.8387;2.6784,-1.4646,-1.2712;3.6011,2.7065,-.1281;-1.4419,-1.391,.1957;-1.0491,-.0618,-.9315;-.7882,1.5023,.9793;-1.3378,.2575,2.0976;-4.8135,-.6276,-1.5605;-3.1746,-.8146,-2.1701;-4.3409,-3.0329,-1.5884;-2.8501,-2.826,-.6843;-4.3997,-2.5079,.0944;2.3467,-1.1584,-2.2636;1.8914,-2.0577,-.7992;3.5706,-2.0789,-1.3646;4.4666,2.1733,-.5233;3.9446,3.4918,.5403;3.0482,3.1579,-.9526; -1676.47871737 1269.03167466 -2945.51039203 -4833.02761185 1887.51721983 -3348.42040747 1671.94169010 2.00271363 65.000003835756 65.000003835756 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175.9247 176.4647 177.1752 177.9487 180.0538 182.3836 182.9664 183.8596 184.6513 184.9775 186.3318 186.9089 188.0279 188.3164 188.6404 188.9708 189.3156 189.7765 190.4017 191.3574 191.4144 191.5955 192.5670 193.3898 195.1689 196.9733 197.4955 198.4696 199.9658 201.5712 209.8995 214.7471 230.5377 237.4667 246.9955 252.6922 256.0941 260.1155 260.5723 264.7383 458.4046 528.9348 565.8473 632.7571 633.8843 636.9071 641.9165 642.1900 645.7311 1190.2281 1193.3016 1200.1312 1201.0151 -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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.462589 -0.157137 0.794996 -0.331583 -0.322630 -0.574739 -0.533629 -0.224873 -0.108596 -0.141436 -0.264449 -0.119669 -0.140281 0.106056 0.128171 0.122111 0.141523 0.112357 0.090119 0.092981 0.075068 0.111815 0.119208 0.092723 0.119035 0.113991 0.118037 0.118241 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 15.5374 16.1571 14.2050 8.3316 8.3226 8.5747 8.5336 6.2249 6.1086 6.1414 6.2644 6.1197 6.1403 0.8939 0.8718 0.8779 0.8585 0.8876 0.9099 0.9070 0.9249 0.8882 0.8808 0.9073 0.8810 0.8860 0.8820 0.8818 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 0.4626 -0.1571 0.7950 -0.3316 -0.3226 -0.5747 -0.5336 -0.2249 -0.1086 -0.1414 -0.2644 -0.1197 -0.1403 0.1061 0.1282 0.1221 0.1415 0.1124 0.0901 0.0930 0.0751 0.1118 0.1192 0.0927 0.1190 0.1140 0.1180 0.1182 3.6125 2.2724 5.5221 2.0918 2.1333 1.8314 2.0607 3.9503 3.8444 3.8865 3.9385 3.8784 3.8844 1.0206 1.0389 1.0247 1.0310 1.0056 1.0231 1.0029 1.0013 1.0210 0.9936 0.9990 0.9925 0.9900 0.9895 0.9924 3.6125 2.2724 5.5221 2.0918 2.1333 1.8314 2.0607 3.9503 3.8444 3.8865 3.9385 3.8784 3.8844 1.0206 1.0389 1.0247 1.0310 1.0056 1.0231 1.0029 1.0013 1.0210 0.9936 0.9990 0.9925 0.9900 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