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 Cl O O N N C C C 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 1 2 2 3 3 4 4 4 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 5 359.7005999999997 AuxInfo=1/0/N:8,9,10,19,20,13,14,25,27,11,12,15,16,24,22,17,23,7,18,26,21,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1/rA:52nClOO1NN2CC3CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4;s4;s7;s7;s2s11;s2s12;;s17;s13s17;s14s17;s3s4;s18s21;s18;s23;s23;s1s5s24;s5s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s22;s24;s25;s27;/rC:-1.1312,-4.1068,.5553;-4.934,.3062,1.5425;-2.2998,3.0602,-1.4731;-2.9574,1.9131,.363;-2.2693,-2.6615,-1.2801;5.7629,.2774,.2319;4.2507,.4238,.1135;6.4168,.8355,-1.0396;6.1283,-1.2045,.3873;6.3257,1.0348,1.4346;-2.6996,1.2293,1.6136;-4.3641,2.1946,.1415;3.497,1.2221,.9675;3.5613,-.2534,-.8949;-3.5774,-.0104,1.714;-5.164,.912,.2963;1.448,.6824,-.1976;-.0069,.8472,-.392;2.1239,1.3488,.8177;2.1932,-.1375,-1.0452;-2.0264,2.3753,-.5054;-.5893,2.0446,-.2571;-.7843,-.3658,-.7279;-.5822,-1.5412,-.0137;-1.7341,-.3801,-1.7481;-1.3605,-2.6435,-.3375;-2.444,-1.5451,-1.9765;6.1787,1.8915,-1.1733;6.086,.3074,-1.9346;7.503,.7404,-.985;5.6683,-1.6333,1.2787;7.2098,-1.3213,.4788;5.81,-1.8013,-.4677;6.142,2.1084,1.3681;7.4065,.8963,1.4848;5.9084,.675,2.3767;-1.6509,.952,1.6911;-2.9243,1.9041,2.4486;-4.7077,2.9406,.8673;-4.4962,2.6133,-.8535;3.9721,1.758,1.7772;4.1005,-.8884,-1.5868;-3.4712,-.4627,2.7012;-3.2514,-.7491,.9685;-4.9078,.2253,-.524;-6.2319,1.127,.2331;1.5705,1.9647,1.5162;1.6999,-.6769,-1.8441;.0379,2.9126,-.0855;.1566,-1.5981,.7739;-1.906,.4918,-2.3638;-3.1871,-1.589,-2.764; 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 1600 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1198 ENuc 2613.9017689671 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 5.577e-06 Time for diagonalization 0.514 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.252 sec Total time needed 0.772 sec 17 8 8 7 7 6 6 6 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 1 359.7005999999997 AuxInfo=1/0/N:8,9,10,19,20,13,14,25,27,11,12,15,16,24,22,17,23,7,18,26,21,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1/rA:52nClOO1NN2CC3CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4;s4;s7;s7;s2s11;s2s12;;s17;s13s17;s14s17;s3s4;s18s21;s18;s23;s23;s1s5s24;s5s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s22;s24;s25;s27;/rC:-1.1312,-4.1068,.5553;-4.934,.3062,1.5425;-2.2998,3.0602,-1.4731;-2.9574,1.9131,.363;-2.2693,-2.6615,-1.2801;5.7629,.2774,.2319;4.2507,.4238,.1135;6.4168,.8355,-1.0396;6.1283,-1.2045,.3873;6.3257,1.0348,1.4346;-2.6996,1.2293,1.6136;-4.3641,2.1946,.1415;3.497,1.2221,.9675;3.5613,-.2534,-.8949;-3.5774,-.0104,1.714;-5.164,.912,.2963;1.448,.6824,-.1976;-.0069,.8472,-.392;2.1239,1.3488,.8177;2.1932,-.1375,-1.0452;-2.0264,2.3753,-.5054;-.5893,2.0446,-.2571;-.7843,-.3658,-.7279;-.5822,-1.5412,-.0137;-1.7341,-.3801,-1.7481;-1.3605,-2.6435,-.3375;-2.444,-1.5451,-1.9765;6.1787,1.8915,-1.1733;6.086,.3074,-1.9346;7.503,.7404,-.985;5.6683,-1.6333,1.2787;7.2098,-1.3213,.4788;5.81,-1.8013,-.4677;6.142,2.1084,1.3681;7.4065,.8963,1.4848;5.9084,.675,2.3767;-1.6509,.952,1.6911;-2.9243,1.9041,2.4486;-4.7077,2.9406,.8673;-4.4962,2.6133,-.8535;3.9721,1.758,1.7772;4.1005,-.8884,-1.5868;-3.4712,-.4627,2.7012;-3.2514,-.7491,.9685;-4.9078,.2253,-.524;-6.2319,1.127,.2331;1.5705,1.9647,1.5162;1.6999,-.6769,-1.8441;.0379,2.9126,-.0855;.1566,-1.5981,.7739;-1.906,.4918,-2.3638;-3.1871,-1.589,-2.764; 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 4 359.7005999999997 AuxInfo=1/0/N:8,9,10,19,20,13,14,25,27,11,12,15,16,24,22,17,23,7,18,26,21,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1/rA:52nClOO1NN2CC3CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4;s4;s7;s7;s2s11;s2s12;;s17;s13s17;s14s17;s3s4;s18s21;s18;s23;s23;s1s5s24;s5s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s22;s24;s25;s27;/rC:-1.1312,-4.1068,.5553;-4.934,.3062,1.5425;-2.2998,3.0602,-1.4731;-2.9574,1.9131,.363;-2.2693,-2.6615,-1.2801;5.7629,.2774,.2319;4.2507,.4238,.1135;6.4168,.8355,-1.0396;6.1283,-1.2045,.3873;6.3257,1.0348,1.4346;-2.6996,1.2293,1.6136;-4.3641,2.1946,.1415;3.497,1.2221,.9675;3.5613,-.2534,-.8949;-3.5774,-.0104,1.714;-5.164,.912,.2963;1.448,.6824,-.1976;-.0069,.8472,-.392;2.1239,1.3488,.8177;2.1932,-.1375,-1.0452;-2.0264,2.3753,-.5054;-.5893,2.0446,-.2571;-.7843,-.3658,-.7279;-.5822,-1.5412,-.0137;-1.7341,-.3801,-1.7481;-1.3605,-2.6435,-.3375;-2.444,-1.5451,-1.9765;6.1787,1.8915,-1.1733;6.086,.3074,-1.9346;7.503,.7404,-.985;5.6683,-1.6333,1.2787;7.2098,-1.3213,.4788;5.81,-1.8013,-.4677;6.142,2.1084,1.3681;7.4065,.8963,1.4848;5.9084,.675,2.3767;-1.6509,.952,1.6911;-2.9243,1.9041,2.4486;-4.7077,2.9406,.8673;-4.4962,2.6133,-.8535;3.9721,1.758,1.7772;4.1005,-.8884,-1.5868;-3.4712,-.4627,2.7012;-3.2514,-.7491,.9685;-4.9078,.2253,-.524;-6.2319,1.127,.2331;1.5705,1.9647,1.5162;1.6999,-.6769,-1.8441;.0379,2.9126,-.0855;.1566,-1.5981,.7739;-1.906,.4918,-2.3638;-3.1871,-1.589,-2.764; 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25.0637 25.1460 25.1901 25.4312 25.6508 25.6999 25.7167 26.1853 26.2135 26.4090 26.5423 26.6836 26.8526 27.0496 27.1591 27.3117 27.4340 27.5230 27.6233 27.7462 27.8287 28.0150 28.1247 28.3702 28.4532 28.6190 28.7682 28.9203 29.0709 29.1680 29.2913 29.3367 29.5552 29.6104 29.6487 29.8703 29.9429 30.0714 30.1571 30.2836 30.5126 30.5456 30.8197 31.0278 31.1427 31.1953 31.3728 31.4409 31.5016 31.6080 31.6632 31.7821 32.0134 32.1336 32.2847 32.5255 32.5375 32.7208 32.8606 32.9494 33.0914 33.1942 33.3289 33.3363 33.5935 33.7703 33.9399 34.0587 34.2097 34.3421 34.3775 34.5234 34.6804 34.9126 35.0867 35.2825 35.2867 35.5714 35.6395 35.7798 35.8566 36.0055 36.1349 36.1762 36.4111 36.5053 36.6448 36.8158 36.8902 37.0939 37.1672 37.4550 37.5843 37.6855 37.7497 37.9152 38.0778 38.1384 38.2029 38.2997 38.3622 38.5611 38.6982 38.8380 38.9338 39.0400 39.2004 39.2718 39.5358 39.8247 39.8493 39.9831 40.0428 40.1802 40.2700 40.4216 40.6337 40.8058 40.8898 40.9657 41.0974 41.1548 41.3397 41.6438 41.7007 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100.7412 100.7722 101.0622 101.1866 101.3838 101.6380 101.7864 101.8074 101.8820 102.1767 102.3222 102.4789 102.6685 102.9446 103.0071 103.1026 103.2621 103.4033 103.4917 103.5879 103.7238 103.8020 103.8571 104.0112 104.1913 104.5009 104.5596 104.7197 104.9099 104.9820 105.0696 105.1687 105.2597 105.4935 105.5990 105.6931 105.8858 106.0592 106.1983 106.2512 106.3479 106.4572 106.6713 106.7581 106.8282 107.2441 107.3245 107.5339 107.6551 107.9143 108.1936 108.2483 108.4934 108.6115 108.6296 108.8322 108.9776 109.0763 109.1522 109.2132 109.5518 109.6310 109.9894 110.1831 110.2872 110.3529 110.5566 110.6841 110.8419 111.1508 111.3275 111.5062 111.6517 111.7604 111.8981 112.0653 112.2053 112.3939 112.5306 112.6752 112.8161 112.9974 113.0709 113.2404 113.4540 113.6320 113.8183 113.9886 114.2636 114.3525 114.4448 114.5006 114.8498 114.9085 115.0691 115.2305 115.3621 115.4994 115.6336 115.7492 115.8305 115.9366 115.9695 116.1441 116.2663 116.3081 116.4404 116.4899 116.5510 116.8453 117.0104 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