Orca 5.0.4 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 S P O O O O N 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 1 2 3 3 3 3 4 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 6 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.8463,-.1319,-.1475;-2.069,-.6985,.2855;2.612,-.235,-.3359;-1.1664,.3128,1.1831;-1.0623,-.881,-.9528;1.2086,-1.0154,1.2179;-1.9966,-2.1105,1.136;3.3811,-1.4497,-.325;.8901,1.1818,.3211;-.4523,1.3517,.6679;1.5575,-.1403,.47;4.0457,-1.5423,-1.684;4.3831,-1.4279,.8141;1.5913,2.2862,-.1612;-1.0785,2.5787,.5165;.9784,3.5196,-.2923;-.3598,3.6629,.0422;-1.4886,-1.5703,-2.1174;2.7007,-2.2946,-.1933;3.309,-1.5479,-2.487;4.7297,-.7096,-1.8529;4.6204,-2.4658,-1.7521;4.9802,-2.3402,.7993;3.8894,-1.373,1.783;5.0653,-.5817,.7207;2.6313,2.1786,-.4342;-2.1245,2.6701,.7764;1.5434,4.3658,-.6584;-.8495,4.6212,-.0684;-2.8133,-2.3591,1.6687;-1.1197,-2.3412,1.5827;-1.6882,-2.6216,-1.9027;-.6779,-1.5015,-2.8389;-2.3872,-1.1159,-2.5371; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 804 ENuc 1719.8264734027 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 7.296e-06 Time for diagonalization 0.277 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.493 sec 16 15 8 8 8 8 7 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 1 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.8463,-.1319,-.1475;-2.069,-.6985,.2855;2.612,-.235,-.3359;-1.1664,.3128,1.1831;-1.0623,-.881,-.9528;1.2086,-1.0154,1.2179;-1.9966,-2.1105,1.136;3.3811,-1.4497,-.325;.8901,1.1818,.3211;-.4523,1.3517,.6679;1.5575,-.1403,.47;4.0457,-1.5423,-1.684;4.3831,-1.4279,.8141;1.5913,2.2862,-.1612;-1.0785,2.5787,.5165;.9784,3.5196,-.2922;-.3598,3.6629,.0422;-1.4886,-1.5703,-2.1174;2.7007,-2.2946,-.1933;3.309,-1.5479,-2.487;4.7297,-.7096,-1.8529;4.6204,-2.4658,-1.7521;4.9802,-2.3402,.7993;3.8894,-1.373,1.783;5.0653,-.5817,.7207;2.6313,2.1786,-.4342;-2.1245,2.6701,.7764;1.5434,4.3658,-.6585;-.8495,4.6212,-.0684;-2.8133,-2.3591,1.6687;-1.1197,-2.3412,1.5827;-1.6882,-2.6216,-1.9027;-.6779,-1.5015,-2.8389;-2.3872,-1.1159,-2.5371; 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 4 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.8463,-.1319,-.1475;-2.069,-.6985,.2855;2.612,-.235,-.3359;-1.1664,.3128,1.1831;-1.0623,-.881,-.9528;1.2086,-1.0154,1.2179;-1.9966,-2.1105,1.136;3.3811,-1.4497,-.325;.8901,1.1818,.3211;-.4523,1.3517,.6679;1.5575,-.1403,.47;4.0457,-1.5423,-1.684;4.3831,-1.4279,.8141;1.5913,2.2862,-.1612;-1.0785,2.5787,.5165;.9784,3.5196,-.2923;-.3598,3.6629,.0422;-1.4886,-1.5703,-2.1174;2.7007,-2.2946,-.1933;3.309,-1.5479,-2.487;4.7297,-.7096,-1.8529;4.6204,-2.4658,-1.7521;4.9802,-2.3402,.7993;3.8894,-1.373,1.783;5.0653,-.5817,.7207;2.6313,2.1786,-.4342;-2.1245,2.6701,.7764;1.5434,4.3658,-.6584;-.8495,4.6212,-.0684;-2.8133,-2.3591,1.6687;-1.1197,-2.3412,1.5827;-1.6882,-2.6216,-1.9027;-.6779,-1.5015,-2.8389;-2.3872,-1.1159,-2.5371; 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119.9919 120.1233 120.2355 120.6977 120.9529 121.4230 121.7005 122.3216 123.0965 123.3996 124.2070 124.5095 124.7363 125.3524 125.4751 125.6569 126.1215 126.4145 126.5122 126.6547 127.1258 127.3937 127.7139 127.9876 128.2414 128.6135 128.7810 129.0210 129.5786 129.7043 130.6357 131.2067 131.7376 131.8419 132.0134 132.2104 132.5243 132.6205 132.7740 133.3258 133.4467 134.1649 134.2447 135.0487 135.6446 136.1030 136.3119 136.7427 137.0333 137.3376 138.6016 138.9619 139.1268 139.4447 139.5966 140.6229 141.4971 141.8455 142.2050 142.4736 142.5550 143.2726 143.7437 143.7965 144.1115 144.7232 144.9584 145.2051 145.3155 145.7168 146.3887 146.5220 146.6304 147.1217 147.2674 147.3990 147.6618 147.8877 148.1666 148.3600 148.5335 148.8035 148.9234 149.5392 149.6678 150.6376 150.7037 151.5842 151.7807 151.8502 152.3762 152.7557 152.8607 152.9858 153.3055 153.4944 153.7719 153.9262 154.3735 155.0037 155.3874 155.6554 155.8870 156.5333 157.1070 157.2043 157.4218 158.2879 158.4569 158.6510 159.8332 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