Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p2d 8s4p2d 4s2p 8s5p2d 7s6p5d 4s2p2d 4s2p2d 2s2p 4s3p2d 6s5p4d 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 C C C C C N C C C C H H H C N C C H C O C O N N C H H H C H H H C H H H C H H H Tm N O O O N O O O N O O O C N C N 1 1 1 1 1 2 1 1 1 1 3 3 3 1 2 1 1 3 1 4 1 4 2 2 1 3 3 3 1 3 3 3 1 3 3 3 1 3 3 3 5 2 4 4 4 2 4 4 4 2 4 4 4 1 2 1 2 1 Tm ECP 40 Tm 1 711.2019100000005 AuxInfo=1/0/N:25,29,33,37,7,8,2,17,54,56,1,14,3,9,4,16,5,10,19,21,55,57,6,15,23,24,20,22;42,43,44,45;46,47,48,49;50,51,52,53;41/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);3*(2,3,4);/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23-1,24-1,27-1,28-1;3*2.1,3-1,4-1;/rA:57nC3C3C3C3C3NC3C3C3C3HHHC3NC3C3HC3OC3ONNCHHHCHHHCHHHCHHHTmNO1OONO1OONO1OOC2N1C2N1/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s2;s7;s8;s9;s10;s15;s14s16;s17;s4;s19;s16;s21;s19;s21;s23;s25;s25;s25;s23;s29;s29;s29;s24;s33;s33;s33;s24;s37;s37;s37;s6s15s20s22;;s42;s41s42;s41s42;;s46;s41s46;s41s46;;s50;s41s50;s41s50;s1;s54;s14;s56;/rC:-.4515,-.4369,-4.0576;-.5491,.9427,-4.2768;-.4232,-.9521,-2.7247;-.6483,1.8051,-3.1631;-.501,.0147,-1.6802;-.623,1.3359,-1.9105;-.2791,-2.3395,-2.3897;-.1644,-2.7452,-1.0789;-.1845,-1.7921,-.0074;-.3771,-.4116,-.3023;-.5101,1.3335,-5.2985;-.2432,-3.0831,-3.1971;-.038,-3.8106,-.8458;.0202,-2.1107,1.3708;-.4008,.5452,.6414;-.2572,.2309,1.9317;-.0098,-1.1003,2.3398;.1928,-1.3537,3.3843;-.6001,3.3152,-3.2007;-.0494,3.8718,-2.2065;-.2614,1.4653,2.8047;.0089,2.5552,2.2212;-1.0868,4.0131,-4.2332;-.5238,1.4166,4.1176;-1.9846,3.4831,-5.2585;-1.4545,3.3539,-6.2215;-2.4355,2.5325,-4.9366;-2.8001,4.2139,-5.4021;-.8713,5.4587,-4.27;.0263,5.7179,-3.6888;-.744,5.7634,-5.3232;-1.7493,5.985,-3.847;-1.1223,.2845,4.8244;-1.6707,-.3719,4.1315;-.3557,-.2908,5.3785;-1.8479,.6889,5.5514;-.3513,2.6316,4.9139;-1.3253,3.1417,5.0465;.0392,2.3422,5.9054;.3532,3.3108,4.4117;-.5674,3.0192,-.0332;2.3207,3.2464,.0118;3.5469,3.3448,.0389;1.5529,4.212,.3484;1.7353,2.1694,-.3559;-3.3896,2.541,-.6561;-4.5814,2.3794,-.919;-2.6853,3.4404,-1.2363;-2.7786,1.825,.2051;-1.8528,5.4436,.9888;-2.4145,6.4661,1.3866;-2.1222,4.2909,1.47;-.9662,5.4711,.0683;-.3455,-1.3278,-5.1759;-.2635,-2.0627,-6.0847;.2786,-3.4649,1.7641;.486,-4.5749,2.0765;/R:/0/N:25,29,33,37,7,8,2,17,54,56,1,14,3,9,4,16,5,10,19,21,55,57,23,24,6,15,42,46,50,43,47,51,20,22,44,45,48,49,52,53,41/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)(35,36,37,38,39,40)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,30.1,31.1,32.1,41.10 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 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 2391 IntName 13_F_Tm_opt_freq_freq_freq HFTyp RHF Charge 0 Mult 1 NEL 298 Dim 1002 ENuc 5283.9940186961 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 0.010000 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 800 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 5 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh UseCheapInts on CheapIntThresh 1.000e-05 CheapIntOff 1.000e-03 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 2.822e-06 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.385 sec def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3 freq QuasiRRHO true #CutOffFreq 35 scf CNVSOSCF TRUE SCFmode Direct SOSCFStart 0.01 AutoTRAH true Maxiter 800 UseCheapInts true DirectResetFreq 5 MaxCore 10000 %pal nprocs 9 %basis NewGTO La S 2 1 3.0726097 0.49908249 2 1.8074175 -1.4940047 S 1 1 1.0631868 1.0 S 1 1 0.36751856 1.0 S 1 1 0.15000000 1.0 S 1 1 0.034707994 1.0 S 1 1 0.0074193141 1.0 P 2 1 3.6285927 0.093502512 2 2.1344663 -0.33431269 P 1 1 0.68695878 1.0 P 1 1 0.32913905 1.0 P 1 1 0.15000000 1.0 P 1 1 0.060241305 1.0 D 2 1 1.4998229 -0.080321192 2 0.88224877 0.092893357 D 1 1 0.40189112 1.0 D 1 1 0.15000000 1.0 D 1 1 0.052124881 1.0 end 0 1 0.00 0.00 0.00 0.00 0.00 0.00 11.55 20.71 28.24 30.91 34.35 42.76 53.27 56.36 67.82 69.68 72.33 76.62 88.39 93.79 95.98 99.79 102.17 107.42 109.40 116.08 123.38 125.00 135.14 149.00 152.02 155.30 163.12 168.30 172.90 178.72 182.61 186.31 188.85 190.85 196.62 203.39 212.50 220.57 236.85 249.44 261.01 275.67 289.59 301.80 313.35 322.12 335.21 361.27 367.00 397.00 416.27 421.55 423.84 432.54 451.82 467.33 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AuxInfo=1/0/N:25,29,33,37,7,8,2,17,54,56,1,14,3,9,4,16,5,10,19,21,55,57,6,15,23,24,20,22;42,43,44,45;46,47,48,49;50,51,52,53;41/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);3*(2,3,4);/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23-1,24-1,27-1,28-1;3*2.1,3-1,4-1;/rA:57nC3C3C3C3C3NC3C3C3C3HHHC3NC3C3HC3OC3ONNCHHHCHHHCHHHCHHHTmNO1OONO1OONO1OOC2N1C2N1/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s2;s7;s8;s9;s10;s15;s14s16;s17;s4;s19;s16;s21;s19;s21;s23;s25;s25;s25;s23;s29;s29;s29;s24;s33;s33;s33;s24;s37;s37;s37;s6s15s20s22;;s42;s41s42;s41s42;;s46;s41s46;s41s46;;s50;s41s50;s41s50;s1;s54;s14;s56;/rC:-.4515,-.4369,-4.0576;-.5491,.9427,-4.2768;-.4232,-.9521,-2.7247;-.6483,1.8051,-3.1631;-.501,.0147,-1.6802;-.623,1.3359,-1.9105;-.2791,-2.3395,-2.3897;-.1644,-2.7452,-1.0789;-.1845,-1.7921,-.0074;-.3771,-.4116,-.3023;-.5101,1.3335,-5.2985;-.2432,-3.0831,-3.1971;-.038,-3.8106,-.8458;.0202,-2.1107,1.3708;-.4008,.5452,.6414;-.2572,.2309,1.9317;-.0098,-1.1003,2.3398;.1928,-1.3537,3.3843;-.6001,3.3152,-3.2007;-.0494,3.8718,-2.2065;-.2614,1.4653,2.8047;.0089,2.5552,2.2212;-1.0868,4.0131,-4.2332;-.5238,1.4166,4.1176;-1.9846,3.4831,-5.2585;-1.4545,3.3539,-6.2215;-2.4355,2.5325,-4.9366;-2.8001,4.2139,-5.4021;-.8713,5.4587,-4.27;.0263,5.7179,-3.6888;-.744,5.7634,-5.3232;-1.7493,5.985,-3.847;-1.1223,.2845,4.8244;-1.6707,-.3719,4.1315;-.3557,-.2908,5.3785;-1.8479,.6889,5.5514;-.3513,2.6316,4.9139;-1.3253,3.1417,5.0465;.0392,2.3422,5.9054;.3532,3.3108,4.4117;-.5674,3.0192,-.0332;2.3207,3.2464,.0118;3.5469,3.3448,.0389;1.5529,4.212,.3484;1.7353,2.1694,-.3559;-3.3896,2.541,-.6561;-4.5814,2.3794,-.919;-2.6853,3.4404,-1.2363;-2.7786,1.825,.2051;-1.8528,5.4436,.9888;-2.4145,6.4661,1.3866;-2.1222,4.2909,1.47;-.9662,5.4711,.0683;-.3455,-1.3278,-5.1759;-.2635,-2.0627,-6.0847;.2786,-3.4649,1.7641;.486,-4.5749,2.0765;/R:/0/N:25,29,33,37,7,8,2,17,54,56,1,14,3,9,4,16,5,10,19,21,55,57,23,24,6,15,42,46,50,43,47,51,20,22,44,45,48,49,52,53,41/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)(35,36,37,38,39,40)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,30.1,31.1,32.1,41.10 Epsilon 80.4000 Refrac 1.3300 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N H O Tm 2.0400 1.8600 1.3200 1.8240 2.4000 Calculating surface done! ( 0.0s) GEPOL surface points 2965 GEPOL Volume 4048.1525 GEPOL Surface-area 1912.1586 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! 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