Orca 5.0.2 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 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 Cl O O O O O N N 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 H H 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-5.7791,-2.0873,-1.6306;1.2752,-1.3443,-.657;4.9677,.5977,-1.9499;-2.6736,-.3204,4.1633;4.3689,2.0665,-.3435;-1.5714,1.0892,2.835;.1971,-.1947,.9575;2.8486,.6943,-1.3397;1.7546,1.0059,-.4618;.7429,1.9936,-1.0867;-.6167,-1.3072,1.3793;1.0653,-.3015,-.0725;.0368,1.4066,-2.3028;1.4209,3.3124,-1.437;-.9226,-1.2261,2.881;-1.8921,-1.4742,.5772;4.0911,1.1969,-1.1348;-2.5788,-.3939,.0367;-2.4235,-2.7474,.4072;-1.7475,-.023,3.2671;-3.7717,-.577,-.6458;-3.6145,-2.948,-.2698;6.3288,1.0466,-1.9202;-4.2874,-1.8541,-.7896;6.4908,2.2932,-2.7716;7.1689,-.1107,-2.424;-3.5042,.743,4.6188;2.1636,1.4719,.4402;-.012,2.205,-.3196;-.0183,-2.2091,1.2322;.0182,.7037,1.3778;-.6664,2.1288,-2.719;-.5257,.5008,-2.0722;.7538,1.1638,-3.0887;1.953,3.7372,-.5862;.6805,4.0406,-1.7709;2.1406,3.1829,-2.2457;2.7642,-.1597,-1.8707;-1.4266,-2.1398,3.1946;.0212,-1.1754,3.4338;-2.1858,.6089,.1372;-1.8923,-3.6074,.7987;-4.296,.271,-1.0641;-4.0111,-3.9452,-.4004;6.6073,1.2761,-.8886;5.8951,3.1193,-2.3864;6.198,2.1018,-3.8051;7.534,2.6114,-2.773;6.9132,-.3716,-3.4518;8.2245,.1597,-2.4007;7.0374,-.997,-1.8036;-4.1716,.304,5.3548;-2.9206,1.5384,5.0819;-4.0895,1.1651,3.8022; 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 1622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1226 ENuc 2702.0072818823 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 6.614e-06 Time for diagonalization 0.533 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.794 sec 17 8 8 8 8 8 7 7 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 1 1 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-5.7791,-2.0873,-1.6306;1.2752,-1.3443,-.657;4.9677,.5977,-1.9499;-2.6736,-.3204,4.1633;4.3689,2.0665,-.3435;-1.5714,1.0892,2.835;.1971,-.1947,.9575;2.8486,.6943,-1.3397;1.7546,1.0059,-.4618;.7429,1.9936,-1.0867;-.6167,-1.3072,1.3793;1.0653,-.3015,-.0725;.0368,1.4066,-2.3028;1.4209,3.3124,-1.437;-.9226,-1.2261,2.881;-1.8921,-1.4742,.5772;4.0911,1.1969,-1.1348;-2.5788,-.3939,.0367;-2.4235,-2.7474,.4072;-1.7475,-.023,3.2671;-3.7717,-.577,-.6458;-3.6145,-2.948,-.2698;6.3288,1.0466,-1.9202;-4.2874,-1.8541,-.7896;6.4908,2.2932,-2.7716;7.1689,-.1107,-2.424;-3.5042,.743,4.6188;2.1636,1.4719,.4402;-.012,2.205,-.3196;-.0183,-2.2091,1.2322;.0182,.7037,1.3778;-.6664,2.1288,-2.719;-.5257,.5008,-2.0722;.7538,1.1638,-3.0887;1.953,3.7372,-.5862;.6805,4.0406,-1.7709;2.1406,3.1829,-2.2457;2.7642,-.1597,-1.8707;-1.4266,-2.1398,3.1946;.0212,-1.1754,3.4338;-2.1858,.6089,.1372;-1.8923,-3.6074,.7987;-4.296,.271,-1.0641;-4.0111,-3.9452,-.4004;6.6073,1.2761,-.8886;5.8951,3.1193,-2.3864;6.198,2.1018,-3.8051;7.534,2.6114,-2.773;6.9132,-.3716,-3.4518;8.2245,.1597,-2.4007;7.0374,-.997,-1.8036;-4.1716,.304,5.3548;-2.9206,1.5384,5.0819;-4.0895,1.1651,3.8022; 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 4 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-5.7791,-2.0873,-1.6306;1.2752,-1.3443,-.657;4.9677,.5977,-1.9499;-2.6736,-.3204,4.1633;4.3689,2.0665,-.3435;-1.5714,1.0892,2.835;.1971,-.1947,.9575;2.8486,.6943,-1.3397;1.7546,1.0059,-.4618;.7429,1.9936,-1.0867;-.6167,-1.3072,1.3793;1.0653,-.3015,-.0725;.0368,1.4066,-2.3028;1.4209,3.3124,-1.437;-.9226,-1.2261,2.881;-1.8921,-1.4742,.5772;4.0911,1.1969,-1.1348;-2.5788,-.3939,.0367;-2.4235,-2.7474,.4072;-1.7475,-.023,3.2671;-3.7717,-.577,-.6458;-3.6145,-2.948,-.2698;6.3288,1.0466,-1.9202;-4.2874,-1.8541,-.7896;6.4908,2.2932,-2.7716;7.1689,-.1107,-2.424;-3.5042,.743,4.6188;2.1636,1.4719,.4402;-.012,2.205,-.3196;-.0183,-2.2091,1.2322;.0182,.7037,1.3778;-.6664,2.1288,-2.719;-.5257,.5008,-2.0722;.7538,1.1638,-3.0887;1.953,3.7372,-.5862;.6805,4.0406,-1.7709;2.1406,3.1829,-2.2457;2.7642,-.1597,-1.8707;-1.4266,-2.1398,3.1946;.0212,-1.1754,3.4338;-2.1858,.6089,.1372;-1.8923,-3.6074,.7987;-4.296,.271,-1.0641;-4.0111,-3.9452,-.4004;6.6073,1.2761,-.8886;5.8951,3.1193,-2.3864;6.198,2.1018,-3.8051;7.534,2.6114,-2.773;6.9132,-.3716,-3.4518;8.2245,.1597,-2.4007;7.0374,-.997,-1.8036;-4.1716,.304,5.3548;-2.9206,1.5384,5.0819;-4.0895,1.1651,3.8022; 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35.8768 36.0894 36.3272 36.3798 36.5343 36.6424 36.7090 37.1254 37.1353 37.2982 37.4053 37.4760 37.6103 37.6994 37.8661 37.8938 38.0283 38.2046 38.3221 38.5273 38.6135 38.6998 38.7573 38.8562 39.0908 39.2652 39.4267 39.4385 39.6770 39.7362 39.9090 39.9744 40.1581 40.2284 40.2694 40.4510 40.6294 40.6757 40.7663 40.9632 41.0509 41.1983 41.3032 41.3627 41.5012 41.6139 41.8521 41.9422 42.0430 42.1204 42.2776 42.3828 42.4978 42.6356 42.6464 42.7731 42.8542 43.0943 43.1365 43.2563 43.2943 43.5244 43.6347 43.8417 43.9712 44.0146 44.2000 44.3456 44.3987 44.4764 44.6456 44.7742 44.7863 45.1172 45.2313 45.2895 45.4067 45.5324 45.7392 45.7703 45.9414 46.0188 46.2603 46.3632 46.5095 46.6667 46.8640 46.9852 47.1171 47.2737 47.4434 47.5297 47.6358 47.8135 47.8593 48.0591 48.3044 48.5066 48.7021 48.7311 49.1999 49.3033 49.3460 49.5036 49.5797 49.7672 49.9751 50.3730 50.5196 50.7196 51.0181 51.0285 51.2020 51.5710 51.7216 51.9543 52.0560 52.2790 52.5211 52.7007 52.9131 53.0120 53.2610 53.4516 53.5720 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