Orca 5.0.4 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 238.52066099999985 AuxInfo=1/0/N:14,15,13,12,9,8,7,11,10,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27nClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s3s7;s1s8s10;s8;s9s12;s4;s5;s7;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:1.5966,-.6339,-2.7403;-1.9996,-.2154,.4463;-.6105,-.798,-.1313;-1.5591,.2545,1.902;-2.1845,1.1923,-.287;-3.1012,-1.171,.327;1.2169,.867,.7209;2.3175,.962,-.3936;1.8792,.216,1.9429;.5044,-.0453,-.2391;1.4164,.0565,-1.1978;3.5088,.3012,.2257;3.2641,-.1168,1.4626;-2.545,.6532,2.8509;-2.7187,1.2355,-1.6075;.703,1.8032,.94;2.5064,1.9476,-.8255;1.3375,-.6696,2.2848;1.9088,.9019,2.7936;4.4421,.1614,-.3029;3.9719,-.6601,2.076;-2.0369,.7662,3.8052;-3.3283,-.0986,2.9498;-2.9943,1.608,2.5736;-2.8945,2.2821,-1.8432;-3.6591,.6884,-1.6746;-2.0125,.825,-2.3314; 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 871 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 655 ENuc 1338.4611699039 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 1.831e-05 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.225 sec 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 238.52066099999985 AuxInfo=1/0/N:14,15,13,12,9,8,7,11,10,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27nClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s3s7;s1s8s10;s8;s9s12;s4;s5;s7;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:1.5966,-.6339,-2.7403;-1.9996,-.2154,.4463;-.6105,-.798,-.1313;-1.5591,.2545,1.902;-2.1845,1.1923,-.287;-3.1012,-1.171,.327;1.2169,.867,.7209;2.3175,.962,-.3936;1.8792,.216,1.9429;.5044,-.0453,-.2391;1.4164,.0565,-1.1977;3.5088,.3012,.2257;3.2641,-.1168,1.4626;-2.545,.6532,2.8509;-2.7187,1.2355,-1.6075;.703,1.8032,.94;2.5064,1.9476,-.8255;1.3375,-.6696,2.2848;1.9088,.9019,2.7936;4.4421,.1614,-.3029;3.9719,-.6601,2.076;-2.0369,.7662,3.8052;-3.3283,-.0986,2.9498;-2.9943,1.608,2.5736;-2.8945,2.2821,-1.8432;-3.6591,.6884,-1.6746;-2.0125,.825,-2.3314; 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 4 238.52066099999985 AuxInfo=1/0/N:14,15,13,12,9,8,7,11,10,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27nClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s3s7;s1s8s10;s8;s9s12;s4;s5;s7;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:1.5966,-.6339,-2.7403;-1.9996,-.2154,.4463;-.6105,-.798,-.1313;-1.5591,.2545,1.902;-2.1845,1.1923,-.287;-3.1012,-1.171,.327;1.2169,.867,.7209;2.3175,.962,-.3936;1.8792,.216,1.9429;.5044,-.0453,-.2391;1.4164,.0565,-1.1978;3.5088,.3012,.2257;3.2641,-.1168,1.4626;-2.545,.6532,2.8509;-2.7187,1.2355,-1.6075;.703,1.8032,.94;2.5064,1.9476,-.8255;1.3375,-.6696,2.2848;1.9088,.9019,2.7936;4.4421,.1614,-.3029;3.9719,-.6601,2.076;-2.0369,.7662,3.8052;-3.3283,-.0986,2.9498;-2.9943,1.608,2.5736;-2.8945,2.2821,-1.8432;-3.6591,.6884,-1.6746;-2.0125,.825,-2.3314; -1452.76486097 1338.46116990 -2791.22603088 -4657.63647004 1866.41043916 -2901.32780928 1448.56294831 2.00290075 64.999984055885 64.999984055885 129.999968111770 -99.086314501468 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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157.1140 158.1234 159.4158 161.7395 162.7768 163.6933 163.9814 166.7626 168.2219 168.6421 169.0813 169.4815 170.9304 171.4733 174.4892 175.9993 176.5754 178.1626 179.6054 181.1695 181.9595 182.9426 183.4622 186.1198 186.4652 187.0612 189.2554 190.7914 191.0945 191.7178 192.2422 193.0120 196.5813 198.2411 200.1317 200.8050 201.5579 203.9686 221.9022 222.4844 224.8700 226.8851 230.1244 230.3255 231.2944 238.7759 295.5474 296.8558 313.2063 469.7507 613.0516 620.0856 630.9067 634.2163 637.3935 640.9417 642.3376 642.5827 645.0822 715.9846 1194.2182 1200.6790 1202.1408 1207.0675 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 P O O O O C C C C C C C C C H H H H H H H H H H H H -0.060330 0.855357 -0.309568 -0.312880 -0.325106 -0.502854 0.067387 0.080267 -0.067997 0.046244 -0.104216 -0.176825 -0.178802 -0.131907 -0.117996 0.087229 0.070589 0.079169 0.072567 0.122329 0.112744 0.110059 0.126001 0.113462 0.112272 0.123299 0.109508 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 P O O O O C C C C C C C C C H H H H H H H H H H H H 17.0603 14.1446 8.3096 8.3129 8.3251 8.5029 5.9326 5.9197 6.0680 5.9538 6.1042 6.1768 6.1788 6.1319 6.1180 0.9128 0.9294 0.9208 0.9274 0.8777 0.8873 0.8899 0.8740 0.8865 0.8877 0.8767 0.8905 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 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 -0.0603 0.8554 -0.3096 -0.3129 -0.3251 -0.5029 0.0674 0.0803 -0.0680 0.0462 -0.1042 -0.1768 -0.1788 -0.1319 -0.1180 0.0872 0.0706 0.0792 0.0726 0.1223 0.1127 0.1101 0.1260 0.1135 0.1123 0.1233 0.1095 1.2693 5.6321 2.1452 2.1070 2.0610 2.1428 3.9792 3.9862 3.8788 3.9309 3.9371 3.8837 3.9573 3.8679 3.8679 1.0171 1.0112 1.0151 1.0108 1.0073 1.0071 0.9902 0.9939 0.9893 0.9897 0.9975 0.9889 1.2693 5.6321 2.1452 2.1070 2.0610 2.1428 3.9792 3.9862 3.8788 3.9309 3.9371 3.8837 3.9573 3.8679 3.8679 1.0171 1.0112 1.0151 1.0108 1.0073 1.0071 0.9902 0.9939 0.9893 0.9897 0.9975 0.9889 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1671 1.0944 1.1734 1.1388 2.0983 1.0053 0.8974 0.8905 0.9871 0.9188 1.0134 0.9677 0.9874 0.9613 0.9807 0.9784 0.9821 0.9870 1.7208 1.9173 0.9679 0.9735 0.9811 0.9754 0.9787 0.9799 0.9768 0.9780 0 10 1 2 1 3 1 4 1 5 2 9 3 13 4 14 6 7 6 8 6 9 6 15 7 10 7 11 7 16 8 12 8 17 8 18 9 10 11 12 11 19 12 20 13 21 13 22 13 23 14 24 14 25 14 26 -0.012537582 -1452.777398554883 -1.65416 1.85586 0.20170 9.21285 -7.74738 1.46547 13.05516 -12.35183 0.70333 1.63797 4.16339