Orca 5.0.4 RELEASE 1 2 3 4 5 6 17s11p7d1f 10s7p1d 7s4p1d 7s4p1d 4s 7s4p1d 10s6p4d1f 6s3p1d 3s2p1d 3s2p1d 2s 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Fe P P P N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C O O H 1 2 2 2 3 4 4 5 4 5 4 4 5 4 4 5 5 5 4 4 5 4 5 4 4 5 4 4 5 5 5 4 4 5 4 5 4 4 5 4 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 6 6 5 675.1997830000001 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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4324 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18+CO2H-1e HFTyp UHF Charge 2 Mult 4 NEL 393 Dim 839 ENuc 9037.8966862282 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 100 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.894e-04 Time for diagonalization 0.310 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.224 sec Total time needed 0.542 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4324 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18+CO2H-1e HFTyp UHF Charge 2 Mult 4 NEL 393 Dim 839 ENuc 9041.3369032284 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.898e-04 Time for diagonalization 0.201 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.219 sec Total time needed 0.426 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 1000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 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AuxInfo=1/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;105,107,106;1/E:(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)(41,42,43);;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;1.2,3.1;/rA:108nFeP4PP4N4C3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC3O1OH/rB:s1;;s1;s1;s5;s6;s7;s7;s9;s9;s11;s12;s2s6s12;s11;s15;s15;s15;s5;s19;s20;s20;s22;s22;s24;s25;s3s19s25;s24;s28;s28;s28;s5;s32;s33;s33;s35;s35;s37;s38;s4s32s38;s37;s41;s41;s41;s2;s45;s45;s47;s47;s47;s45;s51;s51;s51;s2;s55;s55;s57;s57;s57;s55;s61;s61;s61;s3;s65;s65;s67;s67;s67;s65;s71;s71;s71;s3;s75;s75;s77;s77;s77;s75;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4;s95;s95;s97;s97;s97;s95;s101;s101;s101;s1;s105;s105;s107;/rC:-.0498,-.0211,-.4216;-.7878,-2.2793,-.6581;-1.7057,1.7693,-.6682;2.112,.7738,-.9456;-.269,-.0286,-2.5928;.2864,-1.3002,-3.0444;1.0103,-1.3898,-4.2302;1.2267,-.497,-4.8126;1.4549,-2.6298,-4.6815;2.0316,-2.6803,-5.6051;1.1572,-3.8055,-3.985;.4371,-3.6928,-2.7906;.2133,-4.6015,-2.2328;.0215,-2.4554,-2.2925;1.5799,-5.1485,-4.5033;.7879,-5.5838,-5.1318;1.7724,-5.8522,-3.6836;2.4841,-5.0716,-5.1198;-1.7055,.064,-2.8628;-2.2873,-.6742,-3.8904;-1.686,-1.3545,-4.4897;-3.6499,-.554,-4.1498;-4.0909,-1.1515,-4.9479;-4.4565,.3158,-3.4085;-3.8521,1.0551,-2.3853;-4.4764,1.7211,-1.7903;-2.4901,.9414,-2.0951;-5.9183,.4696,-3.7088;-6.0736,1.2445,-4.4752;-6.4808,.7721,-2.8167;-6.3471,-.4638,-4.0948;.4421,1.1273,-3.1357;-.0268,1.7718,-4.2792;-.9274,1.4189,-4.7771;.6386,2.8878,-4.7755;.2473,3.3876,-5.6616;1.7883,3.3826,-4.1494;2.2497,2.7169,-3.0096;3.132,3.11,-2.5095;1.596,1.5938,-2.493;2.5127,4.5798,-4.6898;3.1559,5.0373,-3.9281;1.8089,5.3384,-5.056;3.1526,4.291,-5.5374;-.1227,-3.6978,.352;-.5606,-4.5928,-.1186;1.4022,-3.7931,.2908;1.8655,-2.9461,.806;1.8001,-3.8329,-.7289;1.7128,-4.7131,.8062;-.5803,-3.6525,1.812;-.1584,-4.5251,2.3306;-1.6654,-3.6933,1.9313;-.2109,-2.7586,2.3273;-2.6084,-2.5884,-.9803;-2.9485,-1.6355,-1.4067;-2.8272,-3.6889,-2.014;-2.4347,-4.6563,-1.6693;-2.3701,-3.4537,-2.9824;-3.9088,-3.8077,-2.1747;-3.4155,-2.8575,.2873;-4.4816,-2.7328,.0512;-3.1724,-2.1719,1.1071;-3.2753,-3.8883,.6367;-3.0647,1.9786,.5761;-3.8615,2.5396,.0651;-3.5998,.6135,.9952;-2.8219,.0298,1.5033;-3.9769,.0328,.1445;-4.4337,.7512,1.6986;-2.6031,2.7905,1.7862;-3.3957,2.7662,2.5477;-2.4227,3.8421,1.5385;-1.6941,2.3694,2.2338;-1.1888,3.4501,-1.2855;-.5765,3.2013,-2.162;-2.3715,4.2893,-1.7548;-3.0284,4.5717,-.9204;-2.9725,3.7684,-2.5121;-1.9953,5.2173,-2.2096;-.2999,4.1937,-.2893;.2675,4.9691,-.8227;.4205,3.5312,.2054;-.8869,4.691,.4914;2.9908,2.099,.0297;2.4443,2.9986,-.2893;4.4681,2.2922,-.3175;4.8072,3.2275,.15;4.6644,2.3725,-1.3923;5.0897,1.4832,.0822;2.7998,1.9523,1.5369;3.2648,1.0376,1.9249;1.74,1.96,1.8206;3.279,2.8083,2.0328;3.2327,-.6444,-1.4305;2.5081,-1.4229,-1.7118;4.0975,-.3506,-2.6523;4.8666,.4035,-2.4435;3.5046,-.0124,-3.5111;4.6099,-1.2783,-2.9458;4.0452,-1.1784,-.2522;4.4567,-2.1588,-.5304;3.4379,-1.3119,.6488;4.89,-.5244,-.0074;.4081,-.2801,1.4134;-.4053,.2549,2.1262;1.4722,-.9327,1.8367;1.5088,-.9214,2.8157;/R:/0/N:67,71,77,81,47,51,57,61,87,91,97,101,28,15,41,22,9,35,20,7,33,25,12,38,65,75,45,55,85,95,24,11,37,19,6,32,27,14,40,105,1,5,107,106,3,2,4/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(14,15)(17,18)(20,21)(23,24)(25,26)(27,28,29,30)(32,33)(35,36)(38,39)(46,47)/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,42.4,44.1,46.4,47.4 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5152 GEPOL Volume 5735.4131 GEPOL Surface-area 2352.3008 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.6s -4061.59801853 9037.89668623 -13099.49470476 -23504.15364144 10404.65893669 -0.19727782 -8190.15733646 4128.55931793 1.98378095 198.000051707773 195.000041563671 393.000093271445 -280.325359930795 -13.664720396374 -293.990080327169 3.916798 1.5 3.750000 0.166798 QR-MO GENERATION Dim = 839 Mult = 4 NEl = 393 N(DOMO) = 195 N(SOMO) = 3 N(VMO) = 641 -0.185908887 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5144 GEPOL Volume 5733.7656 GEPOL Surface-area 2354.7545 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.5s 3.918713 1.5 3.750000 0.168713 -0.186108498 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5163 GEPOL Volume 5730.4900 GEPOL Surface-area 2348.3510 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.7s 3.926105 1.5 3.750000 0.176105 -0.186123464 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5172 GEPOL Volume 5737.2230 GEPOL Surface-area 2363.5439 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.6s 3.930450 1.5 3.750000 0.180450 -0.185695674 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5165 GEPOL Volume 5740.0589 GEPOL Surface-area 2368.5885 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.7s 3.930898 1.5 3.750000 0.180898 -0.185696615 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5176 GEPOL Volume 5741.9356 GEPOL Surface-area 2363.0999 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.9s 3.930106 1.5 3.750000 0.180106 -0.185493195 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5206 GEPOL Volume 5748.5086 GEPOL Surface-area 2366.6559 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.7s 3.930780 1.5 3.750000 0.180780 -0.185069722 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5194 GEPOL Volume 5741.2881 GEPOL Surface-area 2373.1427 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 3.4s 3.931957 1.5 3.750000 0.181957 -0.185010334 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5182 GEPOL Volume 5744.3673 GEPOL Surface-area 2371.5831 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.8s 3.931388 1.5 3.750000 0.181388 -0.185598499 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5184 GEPOL Volume 5745.3377 GEPOL Surface-area 2368.0489 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 3.4s) Overall time for CPCM initialization 4.2s 3.929428 1.5 3.750000 0.179428 -0.185138672 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5188 GEPOL Volume 5745.4027 GEPOL Surface-area 2369.8910 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.7s 3.928880 1.5 3.750000 0.178880 -0.185072520 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5187 GEPOL Volume 5742.8599 GEPOL Surface-area 2373.4790 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.8s 3.928355 1.5 3.750000 0.178355 -0.185383875 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5176 GEPOL Volume 5741.9344 GEPOL Surface-area 2368.2637 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.7s 3.926666 1.5 3.750000 0.176666 -0.185469368 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5178 GEPOL Volume 5743.0976 GEPOL Surface-area 2367.2275 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.5s 3.923259 1.5 3.750000 0.173259 -0.185269022 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5178 GEPOL Volume 5743.3063 GEPOL Surface-area 2369.6206 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.6s 3.921426 1.5 3.750000 0.171426 -0.185373228 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5151 GEPOL Volume 5735.9990 GEPOL Surface-area 2366.4352 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 3.2s) Overall time for CPCM initialization 4.0s 3.916825 1.5 3.750000 0.166825 -0.185637046 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5168 GEPOL Volume 5740.4151 GEPOL Surface-area 2368.6383 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.7s 3.915620 1.5 3.750000 0.165620 -0.185584549 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5174 GEPOL Volume 5740.3189 GEPOL Surface-area 2367.8422 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.8s 3.913717 1.5 3.750000 0.163717 -0.185581229 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5166 GEPOL Volume 5739.9176 GEPOL Surface-area 2367.0117 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.7s 3.909840 1.5 3.750000 0.159840 -0.185644757 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5161 GEPOL Volume 5738.7217 GEPOL Surface-area 2365.5880 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.6s 3.905040 1.5 3.750000 0.155040 -0.185751901 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5165 GEPOL Volume 5738.4233 GEPOL Surface-area 2365.3499 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.8s 3.903738 1.5 3.750000 0.153738 -0.185778741 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5167 GEPOL Volume 5738.2606 GEPOL Surface-area 2365.2397 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.7s 3.903226 1.5 3.750000 0.153226 -0.185784643 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5167 GEPOL Volume 5738.5105 GEPOL Surface-area 2365.4753 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.8s 3.903357 1.5 3.750000 0.153357 -0.185764791 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5169 GEPOL Volume 5738.7567 GEPOL Surface-area 2365.5565 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.6s 3.903574 1.5 3.750000 0.153574 -0.185743100 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5167 GEPOL Volume 5738.9918 GEPOL Surface-area 2365.6589 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.8s 3.903750 1.5 3.750000 0.153750 -0.185725795 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5169 GEPOL Volume 5739.1254 GEPOL Surface-area 2365.6391 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.7s 3.903876 1.5 3.750000 0.153876 -0.185718193 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5164 GEPOL Volume 5739.1558 GEPOL Surface-area 2365.6095 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.8s 3.903982 1.5 3.750000 0.153982 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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