Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-2.0018,.7523,.0692;-2.1644,.8159,1.1478;-1.7308,-.9744,-.1641;-2.6193,-1.3323,.3602;-.4121,-1.3866,.3889;.6826,-1.272,-.3852;1.9975,-.6978,.0627;2.202,-.9044,1.1187;2.8538,-1.0365,-.527;1.7878,.8433,-.1345;1.8223,1.1071,-1.1974;2.5923,1.394,.3599;.4246,1.2835,.4957;-.7663,1.2927,-.3616;.5176,-1.1921,-1.4644;-1.8298,-1.134,-1.2384;.2141,.7146,1.4048;-.6591,1.6296,-1.3965;-2.8824,.9977,-.5229;.5031,2.34,.8352;-.3272,-1.4754,1.4712; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_50 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 379.2086043788 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 8.280e-05 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-2.0018,.7523,.0692;-2.1644,.8159,1.1478;-1.7308,-.9744,-.1641;-2.6193,-1.3323,.3602;-.4121,-1.3866,.3889;.6826,-1.272,-.3852;1.9975,-.6978,.0627;2.202,-.9044,1.1187;2.8538,-1.0365,-.527;1.7878,.8433,-.1345;1.8223,1.1071,-1.1974;2.5923,1.394,.3599;.4246,1.2835,.4957;-.7663,1.2927,-.3616;.5176,-1.1921,-1.4644;-1.8298,-1.134,-1.2384;.2141,.7146,1.4048;-.6591,1.6296,-1.3965;-2.8824,.9977,-.5229;.5031,2.34,.8352;-.3272,-1.4754,1.4712; 1 1 b3lyp def2-TZVP EnGrad D3BJ RIJCOSX verytightscf def2/J soscf maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-2.0018,.7523,.0692;-2.1644,.8159,1.1478;-1.7308,-.9744,-.1641;-2.6193,-1.3323,.3602;-.4121,-1.3866,.3889;.6826,-1.272,-.3852;1.9975,-.6978,.0627;2.202,-.9044,1.1187;2.8538,-1.0365,-.527;1.7878,.8433,-.1345;1.8223,1.1071,-1.1974;2.5923,1.394,.3599;.4246,1.2835,.4957;-.7663,1.2927,-.3616;.5176,-1.1921,-1.4644;-1.8298,-1.134,-1.2384;.2141,.7146,1.4048;-.6591,1.6296,-1.3965;-2.8824,.9977,-.5229;.5031,2.34,.8352;-.3272,-1.4754,1.4712; -312.21456564 379.20860438 -691.42317002 -1159.51102675 468.08785672 -622.75010305 310.53553741 2.00540688 29.999987895125 29.999987895125 59.999975790250 -36.318381089206 -2.303193835598 -38.621574924804 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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12.5388 12.8403 13.3271 13.6260 14.1589 14.5481 15.7160 16.2147 16.4142 17.0287 17.5200 18.0527 18.7047 19.1377 19.6227 20.2008 20.5725 20.7008 21.5932 21.6082 22.2313 22.5355 22.7902 23.1176 23.4767 23.7808 24.2568 24.4077 24.5273 25.3460 25.9993 26.5109 26.8381 27.6325 27.9166 28.2076 28.7293 29.0064 29.3197 29.6551 30.2496 30.9049 31.6986 32.2013 32.8470 33.2306 34.3175 35.4170 35.6038 36.4220 36.9675 37.0593 37.3783 37.9088 38.1657 38.3168 39.1308 39.3664 39.6947 39.9755 40.5633 40.7724 41.4225 41.8116 42.1156 42.5795 42.7084 43.2202 43.8277 44.2694 44.6121 45.1063 45.6342 46.3171 47.4727 47.7639 48.4688 48.6891 49.0338 49.9486 50.4914 51.1036 51.5212 52.2918 52.5948 53.4995 55.0467 55.2621 55.2885 56.2960 56.9620 57.3009 57.7575 58.4239 58.9481 59.5783 59.6555 59.9441 60.9644 61.1121 61.6103 62.2361 62.4145 63.3349 63.3869 63.9271 64.2245 64.5400 64.7194 64.7994 65.0816 65.8824 66.2899 66.8323 67.0017 67.2382 67.4520 67.9847 68.2582 68.7277 69.0019 69.2446 69.8172 70.1184 71.0166 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