Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 261.64059999999984 AuxInfo=1/0/N:17,16,15,14,12,8,11,9,13,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27nClSOO1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s2s4s6;s1s7;s9;s3s5s8;s11;s12s14;s3;s16;s8;s8;s12;s14;s15;s16;s16;s17;s17;s17;/rC:1.038,-1.8153,-1.5467;-2.5438,1.2452,.966;1.8808,.6512,.5459;-1.0168,3.0864,-.145;3.0273,1.1389,-1.3177;-.4941,.8853,-.5678;-.9038,-.3927,-.218;.6493,1.2415,-1.3754;-2.0336,-.378,.6113;-1.2221,1.9142,-.0032;-.3714,-1.6335,-.5606;-2.6333,-1.5321,1.0756;1.9963,.9996,-.7244;-.9703,-2.7978,-.0989;-2.0929,-2.7528,.7095;3.0869,.3706,1.2644;2.7005,-.0227,2.6692;.6261,.736,-2.3384;.574,2.3092,-1.585;-3.5053,-1.4781,1.7129;-.5415,-3.749,-.3809;-2.5424,-3.6729,1.0554;3.6302,-.4331,.7632;3.7299,1.253,1.262;2.0746,-.9144,2.676;3.5988,-.2387,3.2468;2.1624,.7782,3.1744; 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 Number of auxiliary basis functions 947 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 689 ENuc 1509.8414628224 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.670e-06 Time for diagonalization 0.151 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.268 sec 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 261.64059999999984 AuxInfo=1/0/N:17,16,15,14,12,8,11,9,13,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27nClSOO1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s2s4s6;s1s7;s9;s3s5s8;s11;s12s14;s3;s16;s8;s8;s12;s14;s15;s16;s16;s17;s17;s17;/rC:1.038,-1.8153,-1.5467;-2.5438,1.2452,.966;1.8808,.6512,.5459;-1.0168,3.0864,-.145;3.0273,1.1389,-1.3177;-.4941,.8853,-.5678;-.9038,-.3927,-.218;.6493,1.2415,-1.3754;-2.0336,-.378,.6113;-1.2221,1.9142,-.0032;-.3714,-1.6335,-.5606;-2.6333,-1.5321,1.0756;1.9963,.9996,-.7244;-.9703,-2.7978,-.0989;-2.0929,-2.7528,.7095;3.0869,.3706,1.2644;2.7005,-.0227,2.6692;.6261,.736,-2.3384;.574,2.3092,-1.585;-3.5053,-1.4781,1.7129;-.5415,-3.749,-.3809;-2.5424,-3.6729,1.0554;3.6302,-.4331,.7632;3.7299,1.253,1.262;2.0746,-.9144,2.676;3.5988,-.2387,3.2468;2.1624,.7782,3.1744; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 261.64059999999984 AuxInfo=1/0/N:17,16,15,14,12,8,11,9,13,7,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27nClSOO1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s2s4s6;s1s7;s9;s3s5s8;s11;s12s14;s3;s16;s8;s8;s12;s14;s15;s16;s16;s17;s17;s17;/rC:1.038,-1.8153,-1.5467;-2.5438,1.2452,.966;1.8808,.6512,.5459;-1.0168,3.0864,-.145;3.0273,1.1389,-1.3177;-.4941,.8853,-.5678;-.9038,-.3927,-.218;.6493,1.2415,-1.3754;-2.0336,-.378,.6113;-1.2221,1.9142,-.0032;-.3714,-1.6335,-.5606;-2.6333,-1.5321,1.0756;1.9963,.9996,-.7244;-.9703,-2.7978,-.0989;-2.0929,-2.7528,.7095;3.0869,.3706,1.2644;2.7005,-.0227,2.6692;.6261,.736,-2.3384;.574,2.3092,-1.585;-3.5053,-1.4781,1.7129;-.5415,-3.749,-.3809;-2.5424,-3.6729,1.0554;3.6302,-.4331,.7632;3.7299,1.253,1.262;2.0746,-.9144,2.676;3.5988,-.2387,3.2468;2.1624,.7782,3.1744; -1564.13478798 1509.84146282 -3073.97625080 -5148.00695011 2074.03069931 -3124.10892054 1559.97413256 2.00266713 70.000035311214 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195.2120 197.2889 198.0361 204.6178 205.2994 206.3060 223.3115 224.1973 225.1469 227.7527 230.6162 244.3235 259.9439 261.5267 295.6117 299.9655 312.9187 557.3121 612.7127 624.9335 631.7348 634.0647 634.3152 636.3771 636.9588 641.0950 644.0292 646.3307 652.0083 718.1984 905.6946 1197.8040 1198.4174 1210.0443 -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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.058177 0.046308 -0.256049 -0.354217 -0.342838 -0.019057 0.166059 -0.163617 -0.052061 0.230900 -0.085516 -0.089391 0.354498 -0.104603 -0.149218 0.017265 -0.232579 0.145360 0.130234 0.119576 0.120125 0.130947 0.093907 0.097207 0.084245 0.082852 0.087841 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 17.0582 15.9537 8.2560 8.3542 8.3428 7.0191 5.8339 6.1636 6.0521 5.7691 6.0855 6.0894 5.6455 6.1046 6.1492 5.9827 6.2326 0.8546 0.8698 0.8804 0.8799 0.8691 0.9061 0.9028 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