Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N N N 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 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0639,.0386,2.1004;3.2909,-.213,.2218;2.0292,.188,-.7202;3.5848,-1.6931,-.2878;4.4307,.6247,-.5072;-4.9479,1.6854,-.6029;-5.9719,-.1603,.1278;-1.2996,.1317,-.3432;-2.1163,-1.9252,.5106;-.1707,.7575,-.6832;-1.0908,-1.1565,.13;-3.597,-.128,-.0501;-2.5302,.6414,-.4333;-3.3333,-1.4596,.4337;.7573,-.1404,-.4318;.2708,-1.3537,.0753;-4.4136,-2.3931,.8801;-4.9639,.4303,-.1544;4.356,-2.6136,.4977;4.5815,2.031,-.2639;-6.2002,2.355,-.7777;5.8166,-2.2311,.5826;5.9177,2.468,-.8103;-6.8626,1.997,-2.0907;-2.6025,1.6494,-.8127;.8142,-2.238,.3542;-5.1211,-2.6054,.08;-3.9506,-3.3218,1.2024;-4.9927,-1.9777,1.7032;4.2336,-3.5724,-.004;3.9184,-2.6921,1.4957;4.5154,2.2259,.8095;3.7655,2.5673,-.7541;-6.861,2.1427,.0639;-5.9482,3.4146,-.7507;6.2485,-2.0828,-.4061;6.3691,-3.0296,1.078;5.9606,-1.3221,1.1662;5.9923,2.2832,-1.881;6.7376,1.9522,-.3115;6.044,3.5378,-.6445;-6.2026,2.1954,-2.9348;-7.1637,.9514,-2.1195;-7.7589,2.6043,-2.2204; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2433.2614556379 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 2.548e-05 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.566 sec 16 15 8 8 8 8 8 7 7 7 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 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0639,.0386,2.1004;3.2909,-.213,.2218;2.0292,.188,-.7202;3.5848,-1.6931,-.2878;4.4307,.6247,-.5072;-4.9479,1.6854,-.6029;-5.9719,-.1603,.1278;-1.2996,.1317,-.3432;-2.1163,-1.9252,.5106;-.1707,.7575,-.6832;-1.0908,-1.1565,.13;-3.597,-.128,-.0501;-2.5302,.6414,-.4333;-3.3333,-1.4596,.4337;.7573,-.1404,-.4318;.2708,-1.3537,.0753;-4.4136,-2.3931,.8801;-4.9639,.4303,-.1544;4.356,-2.6136,.4977;4.5815,2.031,-.2639;-6.2002,2.355,-.7777;5.8166,-2.2311,.5826;5.9177,2.468,-.8103;-6.8626,1.997,-2.0907;-2.6025,1.6494,-.8127;.8142,-2.238,.3542;-5.1211,-2.6054,.08;-3.9506,-3.3218,1.2024;-4.9927,-1.9777,1.7032;4.2336,-3.5724,-.004;3.9184,-2.6921,1.4957;4.5154,2.2259,.8095;3.7655,2.5673,-.7541;-6.861,2.1427,.0639;-5.9482,3.4146,-.7507;6.2485,-2.0828,-.4061;6.3691,-3.0296,1.078;5.9606,-1.3221,1.1662;5.9923,2.2832,-1.881;6.7376,1.9522,-.3115;6.044,3.5378,-.6445;-6.2026,2.1954,-2.9348;-7.1637,.9514,-2.1195;-7.7589,2.6043,-2.2204; 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 4 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0639,.0386,2.1004;3.2909,-.213,.2218;2.0292,.188,-.7202;3.5848,-1.6931,-.2878;4.4307,.6247,-.5072;-4.9479,1.6854,-.6029;-5.9719,-.1603,.1278;-1.2996,.1317,-.3432;-2.1163,-1.9252,.5106;-.1707,.7575,-.6832;-1.0908,-1.1565,.13;-3.597,-.128,-.0501;-2.5302,.6414,-.4333;-3.3333,-1.4596,.4337;.7573,-.1404,-.4318;.2708,-1.3537,.0753;-4.4136,-2.3931,.8801;-4.9639,.4303,-.1544;4.356,-2.6136,.4977;4.5815,2.031,-.2639;-6.2002,2.355,-.7777;5.8166,-2.2311,.5826;5.9177,2.468,-.8103;-6.8626,1.997,-2.0907;-2.6025,1.6494,-.8127;.8142,-2.238,.3542;-5.1211,-2.6054,.08;-3.9506,-3.3218,1.2024;-4.9927,-1.9777,1.7032;4.2336,-3.5724,-.004;3.9184,-2.6921,1.4957;4.5154,2.2259,.8095;3.7655,2.5673,-.7541;-6.861,2.1427,.0639;-5.9482,3.4146,-.7507;6.2485,-2.0828,-.4061;6.3691,-3.0296,1.078;5.9606,-1.3221,1.1662;5.9923,2.2832,-1.881;6.7376,1.9522,-.3115;6.044,3.5378,-.6445;-6.2026,2.1954,-2.9348;-7.1637,.9514,-2.1195;-7.7589,2.6043,-2.2204; 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94.6733 94.9943 95.1636 95.3715 95.5069 95.6243 96.0344 96.3102 96.3419 96.4802 96.9709 97.0716 97.2844 97.3447 97.6048 97.8206 97.9173 98.0169 98.5439 98.7742 98.8486 98.8546 99.0340 99.2649 99.4725 99.5986 99.6568 100.0532 100.1277 100.4064 100.4977 100.6052 100.8201 101.0502 101.1932 101.2589 101.4444 101.7947 102.1083 102.2103 102.2805 102.5241 102.6141 102.6962 103.1012 103.4362 103.8053 103.9013 104.3233 104.5979 104.7870 104.9927 105.0550 105.1094 105.3933 105.5404 105.6097 105.8409 106.1616 106.2803 106.3553 106.4275 106.6715 106.8829 106.9597 107.0416 107.5139 107.8662 107.9768 108.0440 108.3965 108.4415 108.5895 108.6465 108.8125 108.8496 109.0919 109.3983 109.9409 110.1280 110.1379 110.2883 110.3334 110.4915 110.6694 110.8765 111.0201 111.1587 111.3345 111.6597 111.7979 111.8708 112.0455 112.1904 112.4016 112.5873 112.6651 112.8809 113.0284 113.2012 113.2707 113.4274 113.5313 113.7259 113.8641 113.9800 114.2588 114.4593 114.6192 114.6934 114.8039 114.9947 115.0610 115.1053 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