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 53 O 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 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.5705,3.198,1.1946;-1.1082,-1.4261,-.9637;-2.5963,-.9471,.635;3.7244,-.3695,1.0077;.5438,-4.1781,-1.7566;-2.94,1.7227,-.7464;-3.9137,.8856,-1.499;-2.4825,.3979,-1.3455;-3.0029,1.9302,.7351;-1.8055,2.0622,1.5683;-5.0603,.1928,-.8038;-4.2723,1.3456,-2.8934;-2.1138,-.7001,-.4382;-1.8795,1.6796,3.0225;-.4252,1.9732,.9698;-.5778,-2.4593,-.14;.4042,-1.9077,.8653;.0535,-3.4112,-1.0567;1.6212,-1.3968,.4289;.0647,-1.8695,2.2096;2.5004,-.8462,1.351;.957,-1.3257,3.1225;2.1686,-.8087,2.7007;3.9155,.2147,-.2148;3.0716,1.2137,-.6826;5.0198,-.1814,-.9524;3.3433,1.8136,-1.9017;5.2851,.4341,-2.1665;4.4484,1.4292,-2.6478;-2.5585,2.5899,-1.2761;-1.8654,.4607,-2.2338;-3.9053,1.5644,1.2226;-5.9065,.8778,-.7281;-5.3881,-.6684,-1.388;-4.8262,-.1616,.1953;-5.1046,2.0504,-2.8588;-4.5733,.5031,-3.5179;-3.4387,1.8449,-3.3885;-2.8935,1.7706,3.4105;-1.2292,2.3153,3.6262;-1.556,.6468,3.1533;-.4106,2.2267,-.0893;-.0248,.9649,1.086;.2528,2.6553,1.4869;-1.382,-2.9861,.3832;1.888,-1.4404,-.6206;-.8916,-2.2507,2.5408;.7004,-1.2933,4.1728;2.8668,-.3801,3.4073;2.2158,1.5278,-.0984;5.6652,-.9618,-.5716;2.6884,2.5944,-2.2651;6.1486,.1258,-2.7407;4.6566,1.9044,-3.5967; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2796.6200500369 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 6.182e-06 Time for diagonalization 0.347 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.335 sec Total time needed 0.691 sec 8 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 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.5705,3.198,1.1946;-1.1082,-1.4261,-.9637;-2.5963,-.9471,.635;3.7244,-.3695,1.0077;.5438,-4.1781,-1.7566;-2.94,1.7227,-.7464;-3.9137,.8856,-1.499;-2.4825,.3979,-1.3455;-3.0029,1.9302,.7351;-1.8055,2.0622,1.5683;-5.0603,.1928,-.8038;-4.2723,1.3456,-2.8934;-2.1138,-.7001,-.4382;-1.8795,1.6796,3.0225;-.4252,1.9732,.9698;-.5778,-2.4593,-.14;.4043,-1.9077,.8653;.0535,-3.4112,-1.0567;1.6212,-1.3968,.4289;.0647,-1.8695,2.2096;2.5004,-.8462,1.3509;.957,-1.3257,3.1225;2.1686,-.8087,2.7007;3.9155,.2147,-.2148;3.0716,1.2137,-.6826;5.0198,-.1814,-.9524;3.3433,1.8136,-1.9017;5.2851,.4341,-2.1665;4.4484,1.4292,-2.6478;-2.5585,2.5899,-1.2761;-1.8654,.4607,-2.2338;-3.9053,1.5644,1.2226;-5.9065,.8778,-.7281;-5.3881,-.6684,-1.388;-4.8262,-.1616,.1953;-5.1046,2.0504,-2.8588;-4.5733,.5031,-3.5179;-3.4387,1.8449,-3.3885;-2.8935,1.7706,3.4105;-1.2292,2.3153,3.6262;-1.556,.6468,3.1533;-.4106,2.2267,-.0893;-.0248,.9649,1.086;.2528,2.6553,1.4869;-1.382,-2.9861,.3832;1.888,-1.4404,-.6206;-.8916,-2.2507,2.5408;.7004,-1.2933,4.1728;2.8668,-.3801,3.4073;2.2158,1.5278,-.0984;5.6652,-.9618,-.5716;2.6884,2.5944,-2.2651;6.1486,.1258,-2.7407;4.6566,1.9044,-3.5967; 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.5705,3.198,1.1946;-1.1082,-1.4261,-.9637;-2.5963,-.9471,.635;3.7244,-.3695,1.0077;.5438,-4.1781,-1.7566;-2.94,1.7227,-.7464;-3.9137,.8856,-1.499;-2.4825,.3979,-1.3455;-3.0029,1.9302,.7351;-1.8055,2.0622,1.5683;-5.0603,.1928,-.8038;-4.2723,1.3456,-2.8934;-2.1138,-.7001,-.4382;-1.8795,1.6796,3.0225;-.4252,1.9732,.9698;-.5778,-2.4593,-.14;.4042,-1.9077,.8653;.0535,-3.4112,-1.0567;1.6212,-1.3968,.4289;.0647,-1.8695,2.2096;2.5004,-.8462,1.351;.957,-1.3257,3.1225;2.1686,-.8087,2.7007;3.9155,.2147,-.2148;3.0716,1.2137,-.6826;5.0198,-.1814,-.9524;3.3433,1.8136,-1.9017;5.2851,.4341,-2.1665;4.4484,1.4292,-2.6478;-2.5585,2.5899,-1.2761;-1.8654,.4607,-2.2338;-3.9053,1.5644,1.2226;-5.9065,.8778,-.7281;-5.3881,-.6684,-1.388;-4.8262,-.1616,.1953;-5.1046,2.0504,-2.8588;-4.5733,.5031,-3.5179;-3.4387,1.8449,-3.3885;-2.8935,1.7706,3.4105;-1.2292,2.3153,3.6262;-1.556,.6468,3.1533;-.4106,2.2267,-.0893;-.0248,.9649,1.086;.2528,2.6553,1.4869;-1.382,-2.9861,.3832;1.888,-1.4404,-.6206;-.8916,-2.2507,2.5408;.7004,-1.2933,4.1728;2.8668,-.3801,3.4073;2.2158,1.5278,-.0984;5.6652,-.9618,-.5716;2.6884,2.5944,-2.2651;6.1486,.1258,-2.7407;4.6566,1.9044,-3.5967; 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174.0005 174.5706 176.2908 177.4995 178.9827 180.3911 180.8982 182.8834 185.3423 186.3690 186.6900 186.9981 187.3149 189.7057 189.9876 191.4913 192.0619 192.7047 193.1411 193.7208 195.6448 195.8372 197.1824 199.6396 201.9940 202.7230 205.1370 206.4969 207.1623 619.1782 623.3144 624.6865 626.3278 630.6984 631.8331 632.2428 632.6267 634.2254 634.6262 635.2116 635.3345 636.5834 636.8626 637.6078 640.4840 642.2998 643.3395 647.3053 648.0788 650.8524 652.5057 657.2472 658.1704 876.8426 1203.1342 1207.7308 1214.0144 1215.0906 -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 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 53 O 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 -0.380939 -0.254840 -0.390369 -0.296746 0.000600 -0.109777 0.090110 -0.097357 0.104207 0.236183 -0.281069 -0.236913 0.326519 -0.238920 -0.255995 0.336598 0.001984 -0.268699 -0.142746 -0.152556 0.195811 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