Orca 6.0.0 RELEASE 1 2 3 12s6p3d1f 12s6p3d1f 5s3p1d 6s3p3d1f 6s3p3d1f 3s3p1d 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 N N 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 H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 268.2273999999999 AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.3104,.6072,.0809;3.1266,1.6647,.9503;-4.3298,-.7153,-.1267;4.0552,-.4743,.1145;-3.8317,-1.5468,-1.2984;4.7642,-.9368,1.3895;-3.1966,-.2812,.8075;4.0297,1.0402,-.0859;-4.9426,-1.7918,-2.3149;4.5998,-2.4398,1.6778;-3.7409,.4099,2.0604;5.3944,1.704,-.0027;-4.364,-2.4494,-3.5683;-6.0574,-2.6662,-1.7453;3.1689,-2.8,2.0723;5.0671,-3.2999,.5068;-1.015,.8559,.3387;1.6978,1.3958,.7541;-.3377,1.8344,-.419;.994,2.0992,-.2168;-.2798,.1677,1.3226;1.0553,.4351,1.5213;-5.0465,-1.2908,.4575;-4.8442,.1751,-.4973;3.026,-.8363,.1065;4.5601,-.9108,-.7461;-3.45,-2.5039,-.9369;-3.0063,-1.0258,-1.7906;4.3898,-.3936,2.2647;5.831,-.7264,1.3033;-2.6263,-1.1701,1.0968;3.5741,1.2569,-1.0574;-5.3709,-.8247,-2.6027;5.2443,-2.6602,2.5358;-2.7689,1.2225,-.5748;3.4132,1.2903,1.8646;-4.3509,1.2664,1.7834;-2.9262,.7568,2.6922;-4.3543,-.2791,2.6333;5.3333,2.7591,-.2622;6.0724,1.2309,-.7067;5.8243,1.6125,.9915;-3.5838,-1.8305,-4.0067;-5.14,-2.5978,-4.3144;-3.9363,-3.419,-3.3233;-5.6517,-3.6061,-1.3774;-6.7866,-2.8909,-2.5194;-6.5784,-2.1697,-.9313;2.4724,-2.6303,1.2542;2.8462,-2.224,2.9377;3.1172,-3.8523,2.337;6.0596,-3.0008,.1787;4.3812,-3.2275,-.3334;5.113,-4.3421,.8102;-.8825,2.385,-1.17;1.4874,2.857,-.8073;-.7591,-.5747,1.9372;1.5951,-.1024,2.2865;3.2899,2.6779,.9488; 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 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 1485 RIJ-COSX (HFX calculated with COS-X)) on IntName 77PD_t15_C0181_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 170 Dim 1443 ENuc 1842.2209251920 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-13 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 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 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 1485 RIJ-COSX (HFX calculated with COS-X)) on IntName 77PD_t15_C0181_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 170 Dim 1443 ENuc 1844.2263613989 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-13 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 268.2273999999999 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2.4976 3.0558 0.9993 1.0032 1.1538 0.8655 1.0093 1.1763 1.0439 0.8981 0.7689 1.0557 0.9355 0.9912 0.9553 0.6166 1.0425 1.0258 1.0661 1.0146 1.0301 0.9780 1.0479 1.0225 1.0584 1.0488 0.9896 1.0344 1.0375 1.0766 1.0240 1.0189 1.0216 1.0232 1.0113 0.9300 0.8545 0.7066 0.8803 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0819 1.1439 -0.1903 1.0488 0.9315 1.0723 -0.1507 0.8370 0.8511 1.0348 0.4654 0.1840 0.2730 0.1042 1.0126 1.0260 0.5545 1.1505 0.3175 0.1560 0.1525 1.1008 0.8856 -0.2025 -0.1217 0.1659 0.2006 0.7047 0.3972 0.2047 0.9193 1.0619 0.2250 1.2177 0.1040 0.2152 0.2357 1.0276 0.9068 0.4187 -0.1348 0.9410 -0.1398 0.3467 0.3537 0.7754 -0.1130 0.2386 0.4098 1.0126 -0.1198 -0.1071 0.4289 0.2329 0.9824 -0.1302 -0.1297 1.0656 0.9894 1.0313 0.9316 1.0214 1.0026 0.1653 1.0176 0.9893 1.0605 1.0663 0.9623 1.0189 0.2364 1.0417 0.9954 0.9990 1.0030 1.0609 0.9786 0.1397 0.2825 0.1975 0.4735 0.1199 -0.1043 -0.2767 -0.1054 0.6500 0.2624 0.5092 0.1215 -0.2679 -0.1983 1.4435 -0.3105 0.3038 1.4343 0.2873 -0.1549 1.2544 1.1286 1.1238 -0.1385 1.0238 0.1244 0.1732 0.1097 0 6 0 16 0 20 0 34 1 7 1 17 1 21 1 35 1 58 2 4 2 6 2 8 2 10 2 13 2 22 2 23 3 5 3 7 3 9 3 11 3 15 3 24 3 25 3 28 3 29 3 31 4 6 4 8 4 12 4 13 4 26 4 27 5 7 5 9 5 11 5 14 5 15 5 28 5 29 6 10 6 23 6 30 6 36 7 11 7 17 7 31 7 41 8 12 8 13 8 32 8 44 8 45 9 14 9 15 9 33 9 48 9 52 10 36 10 37 10 38 11 39 11 40 11 41 12 13 12 42 12 43 12 44 13 45 13 46 13 47 14 15 14 48 14 49 14 50 15 51 15 52 15 53 16 17 16 18 16 19 16 20 16 21 16 34 16 54 16 56 17 19 17 20 17 21 17 24 17 55 17 57 18 19 18 20 18 21 18 54 19 21 19 54 19 55 20 21 20 56 21 56 21 57 22 23 26 27 28 29 -0.027817388 -893.840392278171 -1.044728073 4.455555297 3.410827225 -15.697584077 18.010082284 2.312498207 -3.270869943 4.065338430 0.794468487 SCF 4.196733312 10.667248338 8770.137515099 -8816.154573055 -46.017057955 1999.608138048 -2083.911296279 -84.303158231 1293.706260827 -1388.481647536 -94.775386709 883.590360121 -869.596016367 13.994343754 1712.957277153 -1704.249746843 8.707530310 435.640092038 -436.482747347 -0.842655309 298.15 1.00 305.53 -893.84039228 0.54923038 0.02319586 0.00141627 0.00141627 -893.26513350 0.02602840 0.54923038 0.57525878 -893.26513350 0.00094421 -893.26418929 0.00000000 0.04218729 0.01696696 0.02045304 0.07960729 -893.26418929 -0.07960729 -893.34379658 0.49659570