Orca 4.2.1 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 Cl Cl O N C C C C C C C C C H H H H H H H H H 1 1 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 209.00839999999994 AuxInfo=1/0/N:10,6,9,12,8,5,13,11,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22nClClO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s6;s1s8;s9;s2s11s12;s6;s6;s4;s8;s9;s10;s10;s10;s12;/rC:2.2373,-1.8949,-.0368;3.7765,.8506,.0663;-2.7412,-1.3958,-.0754;-2.1312,.7955,.0035;-.7383,.7369,.0157;-4.4819,.2584,-.0338;-3.0429,-.2277,-.0388;-.0123,-.4508,-.0144;-.0469,1.9489,.0609;-5.4902,-.8743,-.0904;1.3742,-.4099,.0013;1.3321,1.9762,.0761;2.0599,.7969,.0465;-4.6441,.8651,.8633;-4.6272,.9364,-.8813;-2.5139,1.7264,.0309;-.51,-1.4055,-.05;-.5889,2.887,.0847;-5.3857,-1.5437,.7612;-5.3694,-1.47,-.993;-6.5035,-.4749,-.0829;1.8528,2.9228,.1113; 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 740 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 551 ENuc 934.5550928899 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 7.859e-06 Time for diagonalization 0.091 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.165 sec 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 209.00839999999994 AuxInfo=1/0/N:10,6,9,12,8,5,13,11,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22nClClO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s6;s1s8;s9;s2s11s12;s6;s6;s4;s8;s9;s10;s10;s10;s12;/rC:2.2373,-1.8949,-.0368;3.7765,.8506,.0663;-2.7412,-1.3958,-.0754;-2.1312,.7955,.0035;-.7383,.7369,.0157;-4.4819,.2584,-.0338;-3.0429,-.2277,-.0388;-.0123,-.4508,-.0144;-.0469,1.9489,.0609;-5.4902,-.8743,-.0904;1.3742,-.4099,.0013;1.3321,1.9762,.0761;2.0599,.7969,.0465;-4.6441,.8651,.8633;-4.6272,.9364,-.8813;-2.5139,1.7264,.0309;-.51,-1.4055,-.05;-.5889,2.887,.0847;-5.3857,-1.5437,.7612;-5.3694,-1.47,-.993;-6.5035,-.4749,-.0829;1.8528,2.9228,.1113; 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 8 209.00839999999994 AuxInfo=1/0/N:10,6,9,12,8,5,13,11,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22nClClO1NC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s6;s1s8;s9;s2s11s12;s6;s6;s4;s8;s9;s10;s10;s10;s12;/rC:2.2373,-1.8949,-.0368;3.7765,.8506,.0663;-2.7412,-1.3958,-.0754;-2.1312,.7955,.0035;-.7383,.7369,.0157;-4.4819,.2584,-.0338;-3.0429,-.2277,-.0388;-.0123,-.4508,-.0144;-.0469,1.9489,.0609;-5.4902,-.8743,-.0904;1.3742,-.4099,.0013;1.3321,1.9762,.0761;2.0599,.7969,.0465;-4.6441,.8651,.8633;-4.6272,.9364,-.8813;-2.5139,1.7264,.0309;-.51,-1.4055,-.05;-.5889,2.887,.0847;-5.3857,-1.5437,.7612;-5.3694,-1.47,-.993;-6.5035,-.4749,-.0829;1.8528,2.9228,.1113; -1398.84055145 934.55509289 -2333.39564433 -3776.44124519 1443.04560085 -2794.29896571 1395.45841427 2.00242367 55.999901212979 55.999901212979 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146.8693 146.9574 147.0399 148.0586 148.4118 148.5193 149.0932 149.9422 150.5392 150.8360 151.8283 152.4500 153.0930 153.6933 154.0328 154.0927 154.6029 155.3544 156.6351 157.1938 157.6953 157.7170 159.3698 160.9779 162.4975 164.5177 166.0573 169.1121 172.6594 173.2379 176.9206 177.0803 179.5484 184.3393 185.3864 188.6564 191.5381 197.0415 198.6986 221.2172 221.9450 222.2503 222.9097 223.9181 224.2381 226.4958 227.9772 228.7253 231.1921 294.4389 295.3400 297.2169 298.0706 310.9755 314.4151 610.9168 624.5423 627.8472 633.7063 635.7043 639.0251 642.3804 647.7134 650.5146 707.4045 721.7367 904.1243 1198.8250 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N C C C C C C C C C H H H H H H H H H -0.047432 -0.057740 -0.387801 -0.171200 0.191864 -0.157105 0.349063 -0.187227 -0.217097 -0.240868 0.089220 -0.086368 -0.012130 0.086210 0.085629 0.128424 0.152520 0.098779 0.089983 0.089641 0.085005 0.118630 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N C 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