Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N C C 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 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.1916,1.217,1.2737;-.9513,2.4393,-.5852;-1.5168,-3.2061,-1.2296;-3.7506,.4839,3.2435;1.9453,1.1663,-.3175;1.9795,2.6386,-.0458;.9763,1.7863,.6826;1.4512,.682,-1.6587;3.0072,.2785,.2826;3.0774,3.2895,.7165;-.4568,1.8852,.3557;4.3059,3.5065,.2452;4.7432,3.1005,-1.1289;5.3501,4.1954,1.0699;-2.5689,1.0784,.989;-2.848,-.0055,-.0318;-3.2114,.7443,2.2634;-1.9996,-1.1021,-.1279;-3.9747,.0914,-.8298;-2.2921,-2.1075,-1.0396;-4.2612,-.9271,-1.7279;-3.4296,-2.0247,-1.8375;-.3926,-3.3988,-.4725;.845,-3.251,-1.0784;-.4909,-3.7848,.857;1.9968,-3.4968,-.3449;.6668,-4.0177,1.583;1.912,-3.874,.9869;1.5388,3.2476,-.832;1.1858,1.5491,1.7202;.7302,1.3543,-2.1177;2.2961,.5851,-2.344;.9859,-.3018,-1.5708;2.6311,-.7399,.3946;3.8849,.2411,-.366;3.3399,.6272,1.2591;2.841,3.6301,1.7204;5.6074,2.4333,-1.0799;3.9602,2.5968,-1.6922;5.0601,3.9734,-1.7052;4.9834,4.4575,2.0614;6.2324,3.5624,1.1931;5.6915,5.113,.5847;-2.9925,2.025,.6356;-1.1208,-1.1656,.5;-4.6253,.9536,-.7581;-5.1398,-.8601,-2.3552;-3.6449,-2.8178,-2.5412;.9005,-2.9604,-2.1195;-1.4638,-3.9043,1.3165;2.9636,-3.3892,-.8188;.5931,-4.3172,2.6198;2.8118,-4.0628,1.5566; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2558.3568637824 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 1 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 6.601e-06 Time for diagonalization 0.345 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.305 sec Total time needed 0.661 sec 8 8 8 7 6 6 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.1916,1.217,1.2737;-.9513,2.4393,-.5852;-1.5168,-3.2061,-1.2296;-3.7506,.4839,3.2435;1.9453,1.1663,-.3175;1.9795,2.6386,-.0458;.9763,1.7863,.6826;1.4512,.682,-1.6587;3.0072,.2785,.2826;3.0774,3.2895,.7165;-.4568,1.8852,.3557;4.3059,3.5065,.2452;4.7432,3.1005,-1.1289;5.3501,4.1954,1.0699;-2.5689,1.0784,.989;-2.848,-.0055,-.0318;-3.2114,.7443,2.2634;-1.9996,-1.1021,-.1279;-3.9747,.0914,-.8298;-2.2921,-2.1074,-1.0396;-4.2612,-.9271,-1.7279;-3.4296,-2.0247,-1.8375;-.3926,-3.3988,-.4725;.845,-3.251,-1.0784;-.4909,-3.7848,.857;1.9968,-3.4968,-.3449;.6668,-4.0177,1.583;1.912,-3.874,.9869;1.5388,3.2476,-.832;1.1858,1.5491,1.7202;.7302,1.3543,-2.1177;2.2961,.5851,-2.344;.9859,-.3018,-1.5708;2.6311,-.7399,.3946;3.8849,.2411,-.366;3.3399,.6272,1.2591;2.841,3.6301,1.7204;5.6074,2.4333,-1.0799;3.9602,2.5968,-1.6922;5.0601,3.9734,-1.7052;4.9834,4.4575,2.0614;6.2324,3.5624,1.1931;5.6915,5.113,.5847;-2.9925,2.025,.6356;-1.1208,-1.1656,.5;-4.6253,.9536,-.7581;-5.1398,-.8601,-2.3552;-3.6449,-2.8178,-2.5412;.9005,-2.9604,-2.1195;-1.4638,-3.9043,1.3165;2.9636,-3.3892,-.8188;.5931,-4.3172,2.6198;2.8118,-4.0628,1.5566; 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.1916,1.217,1.2737;-.9513,2.4393,-.5852;-1.5168,-3.2061,-1.2296;-3.7506,.4839,3.2435;1.9453,1.1663,-.3175;1.9795,2.6386,-.0458;.9763,1.7863,.6826;1.4512,.682,-1.6587;3.0072,.2785,.2826;3.0774,3.2895,.7165;-.4568,1.8852,.3557;4.3059,3.5065,.2452;4.7432,3.1005,-1.1289;5.3501,4.1954,1.0699;-2.5689,1.0784,.989;-2.848,-.0055,-.0318;-3.2114,.7443,2.2634;-1.9996,-1.1021,-.1279;-3.9747,.0914,-.8298;-2.2921,-2.1075,-1.0396;-4.2612,-.9271,-1.7279;-3.4296,-2.0247,-1.8375;-.3926,-3.3988,-.4725;.845,-3.251,-1.0784;-.4909,-3.7848,.857;1.9968,-3.4968,-.3449;.6668,-4.0177,1.583;1.912,-3.874,.9869;1.5388,3.2476,-.832;1.1858,1.5491,1.7202;.7302,1.3543,-2.1177;2.2961,.5851,-2.344;.9859,-.3018,-1.5708;2.6311,-.7399,.3946;3.8849,.2411,-.366;3.3399,.6272,1.2591;2.841,3.6301,1.7204;5.6074,2.4333,-1.0799;3.9602,2.5968,-1.6922;5.0601,3.9734,-1.7052;4.9834,4.4575,2.0614;6.2324,3.5624,1.1931;5.6915,5.113,.5847;-2.9925,2.025,.6356;-1.1208,-1.1656,.5;-4.6253,.9536,-.7581;-5.1398,-.8601,-2.3552;-3.6449,-2.8178,-2.5412;.9005,-2.9604,-2.1195;-1.4638,-3.9043,1.3165;2.9636,-3.3892,-.8188;.5931,-4.3172,2.6198;2.8118,-4.0628,1.5566; 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55.3217 55.3949 55.5968 55.8206 56.1373 56.1530 56.4383 56.6828 56.8217 56.9275 57.0899 57.3534 57.4653 57.7653 57.9820 58.0698 58.3160 58.3965 58.5875 58.9367 59.2411 59.4033 59.6302 59.7839 60.0054 60.2651 60.6152 60.8308 61.2387 61.3418 61.4863 61.7726 62.0202 62.6337 62.6964 62.9610 63.1314 63.1844 63.2537 63.6542 63.7936 64.2227 64.3404 64.4635 64.7612 64.9828 65.3581 65.4686 65.7265 65.9568 66.2820 66.3514 66.7229 66.8292 66.8955 66.9571 67.3949 67.6176 67.8178 67.9123 68.0512 68.2048 68.6731 68.7908 68.9430 69.3158 69.5476 69.7404 69.9175 70.0917 70.4139 70.6916 70.8733 71.0239 71.6230 71.7687 71.8332 71.9897 72.5511 72.7652 72.9009 72.9726 73.1371 73.1891 73.4746 73.7543 73.9296 74.3340 74.4697 74.6237 74.9576 75.1998 75.2405 75.2895 75.4065 75.5864 75.7225 75.8924 76.0950 76.2510 76.3566 76.5206 76.6028 76.6952 76.7831 77.2258 77.2825 77.3567 77.4868 77.6824 77.7122 77.8709 78.1997 78.4566 78.5591 78.6275 78.7528 78.7896 78.8217 78.8906 79.0862 79.2037 79.3138 79.3647 79.4418 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