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 Cl O O N N N N N 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 1 2 2 3 3 3 3 3 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 5 329.65649999999977 AuxInfo=1/0/N:17,15,14,12,13,24,23,10,11,22,21,9,20,19,16,18,1,8,7,4,6,5,2,3/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:44nClO1O1NNNN2N2CCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s4;s2s4s5;s15;s3s5s6;s6;s1s19;s19;s20;s21;s22s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;s22;s23;s24;/rC:2.3119,-.0979,-2.537;-1.3129,.3402,3.1193;.9088,1.9182,1.5064;-2.6168,-.1422,1.3217;-.2782,-.0709,1.1344;1.7028,.0147,.4036;.0248,-1.2513,.5513;1.1912,-1.1968,.1172;-2.7942,-.192,-.13;-3.5035,-1.4695,-.5743;-3.4969,1.0616,-.6564;-3.649,-1.5082,-2.0928;-3.6381,1.0029,-2.1748;-4.3594,-.2653,-2.6172;-3.8036,-.1818,2.1736;-1.4506,.072,1.9554;-3.9545,-1.496,2.9223;.7938,.7983,1.0969;3.0064,.3849,.0364;3.4104,.3612,-1.2958;3.8907,.8146,1.0157;4.7022,.7306,-1.6348;5.1723,1.2073,.6735;5.5793,1.1552,-.6506;-1.8057,-.2085,-.5865;-4.4987,-1.5275,-.1208;-2.9394,-2.3347,-.2197;-2.9303,1.9467,-.3573;-4.492,1.1605,-.2109;-4.1881,-2.4106,-2.388;-2.6565,-1.5809,-2.55;-2.6445,1.034,-2.6348;-4.1666,1.8896,-2.5306;-4.4293,-.3006,-3.7065;-5.3884,-.248,-2.2422;-3.7714,.6513,2.876;-4.6731,-.0182,1.539;-4.8639,-1.4776,3.5235;-4.0223,-2.3399,2.2365;-3.1171,-1.6673,3.5962;3.5659,.8413,2.0467;5.0099,.6983,-2.6705;5.8526,1.5453,1.4423;6.5828,1.4508,-.9246; 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 1398 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 1035 ENuc 2283.7875281765 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 8.214e-06 Time for diagonalization 0.229 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.609 sec Total time needed 0.854 sec 17 8 8 7 7 7 7 7 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 1 329.65649999999977 AuxInfo=1/0/N:17,15,14,12,13,24,23,10,11,22,21,9,20,19,16,18,1,8,7,4,6,5,2,3/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:44nClO1O1NNNN2N2CCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s4;s2s4s5;s15;s3s5s6;s6;s1s19;s19;s20;s21;s22s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;s22;s23;s24;/rC:2.3119,-.0979,-2.537;-1.3129,.3402,3.1193;.9088,1.9182,1.5064;-2.6168,-.1422,1.3217;-.2782,-.0709,1.1344;1.7028,.0147,.4036;.0248,-1.2513,.5513;1.1912,-1.1968,.1172;-2.7942,-.192,-.13;-3.5035,-1.4695,-.5743;-3.4969,1.0616,-.6564;-3.649,-1.5082,-2.0927;-3.6381,1.0029,-2.1748;-4.3594,-.2653,-2.6172;-3.8036,-.1818,2.1736;-1.4506,.072,1.9554;-3.9545,-1.496,2.9223;.7938,.7982,1.0969;3.0064,.3849,.0364;3.4104,.3612,-1.2958;3.8907,.8146,1.0157;4.7022,.7306,-1.6348;5.1723,1.2073,.6735;5.5793,1.1552,-.6506;-1.8057,-.2085,-.5865;-4.4987,-1.5275,-.1208;-2.9394,-2.3347,-.2197;-2.9303,1.9467,-.3573;-4.492,1.1605,-.211;-4.1881,-2.4106,-2.388;-2.6565,-1.5809,-2.55;-2.6445,1.034,-2.6348;-4.1666,1.8896,-2.5306;-4.4293,-.3006,-3.7065;-5.3884,-.248,-2.2422;-3.7714,.6513,2.876;-4.6731,-.0182,1.539;-4.8639,-1.4776,3.5235;-4.0223,-2.3399,2.2365;-3.1171,-1.6673,3.5962;3.5659,.8413,2.0467;5.0099,.6983,-2.6705;5.8526,1.5453,1.4423;6.5828,1.4508,-.9246; 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 4 329.65649999999977 AuxInfo=1/0/N:17,15,14,12,13,24,23,10,11,22,21,9,20,19,16,18,1,8,7,4,6,5,2,3/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1/rA:44nClO1O1NNNN2N2CCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s4;s2s4s5;s15;s3s5s6;s6;s1s19;s19;s20;s21;s22s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s21;s22;s23;s24;/rC:2.3119,-.0979,-2.537;-1.3129,.3402,3.1193;.9088,1.9182,1.5064;-2.6168,-.1422,1.3217;-.2782,-.0709,1.1344;1.7028,.0147,.4036;.0248,-1.2513,.5513;1.1912,-1.1968,.1172;-2.7942,-.192,-.13;-3.5035,-1.4695,-.5743;-3.4969,1.0616,-.6564;-3.649,-1.5082,-2.0928;-3.6381,1.0029,-2.1748;-4.3594,-.2653,-2.6172;-3.8036,-.1818,2.1736;-1.4506,.072,1.9554;-3.9545,-1.496,2.9223;.7938,.7983,1.0969;3.0064,.3849,.0364;3.4104,.3612,-1.2958;3.8907,.8146,1.0157;4.7022,.7306,-1.6348;5.1723,1.2073,.6735;5.5793,1.1552,-.6506;-1.8057,-.2085,-.5865;-4.4987,-1.5275,-.1208;-2.9394,-2.3347,-.2197;-2.9303,1.9467,-.3573;-4.492,1.1605,-.2109;-4.1881,-2.4106,-2.388;-2.6565,-1.5809,-2.55;-2.6445,1.034,-2.6348;-4.1666,1.8896,-2.5306;-4.4293,-.3006,-3.7065;-5.3884,-.248,-2.2422;-3.7714,.6513,2.876;-4.6731,-.0182,1.539;-4.8639,-1.4776,3.5235;-4.0223,-2.3399,2.2365;-3.1171,-1.6673,3.5962;3.5659,.8413,2.0467;5.0099,.6983,-2.6705;5.8526,1.5453,1.4423;6.5828,1.4508,-.9246; 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99.9332 100.0353 100.3073 100.3688 100.5235 100.7822 100.9374 101.0417 101.1991 101.6091 101.6503 101.8304 102.0422 102.2347 102.3306 102.5819 102.7491 103.0128 103.1939 103.3914 103.5992 103.7255 104.0466 104.1653 104.3798 104.6803 104.9826 105.0481 105.1982 105.2599 105.3577 105.4210 105.5624 105.7184 105.9055 106.1199 106.2478 106.4853 106.9234 107.0254 107.2093 107.3531 107.3990 107.5528 107.7446 107.8690 108.0113 108.0303 108.2229 108.4484 108.5418 108.7300 108.9135 109.2491 109.3392 109.5819 109.7135 109.9238 110.1151 110.1763 110.5096 110.5964 110.9073 110.9981 111.4266 111.7210 111.8710 112.1264 112.3271 112.3995 112.4310 112.5702 112.7363 112.8466 113.0836 113.2983 113.3756 113.5362 113.6067 113.7164 113.9385 114.3573 114.5446 114.7195 114.7788 114.8773 114.9478 115.2449 115.5295 115.6127 115.8581 116.0141 116.2457 116.3860 116.4978 116.6937 116.7937 116.9503 116.9867 117.2010 117.4584 117.7061 117.8253 117.8852 118.1790 118.3360 118.5393 118.6977 118.8700 119.1134 119.3797 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