Orca 5.0.4 RELEASE 1 2 3 4 5 6 8s4p2d 8s4p2d 8s5p2d 4s2p 7s6p5d 8s5p2d 4s2p2d 4s2p2d 4s3p2d 2s2p 6s5p4d 4s3p2d 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 C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H La N O O O N O O O N O O O F F F F H H 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 1 3 2 2 1 4 4 4 1 4 4 4 1 4 4 4 1 4 4 4 5 2 3 3 3 2 3 3 3 2 3 3 3 6 6 6 6 4 4 1 La ECP 36 La 1 705.1320128000001 AuxInfo=1/0/N:21,25,29,33,2,14,1,11,4,13,3,9,7,8,5,10,15,17,51,50,53,52,6,12,19,20,16,18;37;38,39,40,41;42,43,44,45;46,47,48,49/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23-1,24.2,27-1,28-1;;3*2.1,3-1,4-1/rA:55nC3C3C3C3C3NC3C3C3C3C3N2C3C3C3OC3ONNCHHHCHHHCHHHCHHHLaNO1OONO1OONO1OOFFFFHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s9;s10;s12;s11s13;s4;s15;s13;s17;s15;s17;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s6s16s18;;s38;s37s38;s37s38;;s42;s37s42;s37s42;;s46;s37s46;s37s46;s11;s1;s8;s7;s14;s2;/rC:-.3329,-.4379,-4.0882;-.5098,.9157,-4.327;-.2466,-.9533,-2.7683;-.6048,1.7762,-3.2133;-.3379,.0135,-1.7164;-.5065,1.3301,-1.9555;-.0528,-2.3292,-2.4253;.0594,-2.7352,-1.1115;-.0128,-1.7986,-.0323;-.2199,-.4143,-.3328;.1313,-2.1125,1.3444;-.2964,.5312,.6233;-.2121,.1911,1.9134;.031,-1.1377,2.3244;-.6624,3.2835,-3.305;-.0026,3.9217,-2.4346;-.28,1.382,2.8415;.1797,2.4734,2.3961;-1.3684,3.8962,-4.2633;-.8043,1.2811,4.0705;-2.3601,3.2503,-5.122;-1.9833,3.1623,-6.1589;-2.6374,2.2595,-4.7322;-3.2663,3.8823,-5.1284;-1.2935,5.3522,-4.3733;-.3461,5.711,-3.9438;-1.3545,5.6247,-5.4413;-2.1419,5.8174,-3.8344;-1.6063,.1607,4.561;-1.9638,-.4662,3.7305;-1.0307,-.4505,5.2821;-2.4877,.5784,5.0796;-.7281,2.4348,4.9659;-1.6739,3.0095,4.9269;-.5757,2.0655,5.9952;.1084,3.0843,4.6677;-.2836,3.2124,.0065;2.7895,3.1894,.0511;4.0193,3.1714,.0989;2.1179,4.219,.4124;2.1187,2.1804,-.3619;-3.3403,2.8769,-.2012;-4.5638,2.7604,-.2863;-2.6745,3.5768,-1.0438;-2.6735,2.3069,.7275;-1.1829,6.0413,.9049;-1.5611,7.16,1.2615;-1.464,4.9923,1.5827;-.4939,5.8713,-.1576;.3765,-3.3747,1.7118;-.226,-1.2688,-5.1297;.2429,-4.0372,-.8588;.031,-3.2548,-3.3888;.1723,-1.4149,3.3749;-.5388,1.2854,-5.3582;/R:/0/N:29,33,21,25,14,2,11,1,13,4,9,3,8,7,10,5,17,15,50,51,52,53,37,12,20,19,6,38,42,46,39,43,47,18,16,40,41,44,45,48,49/E:(1,2)(3,4)(28,29,30)(31,32,33)(36,37,38,39,40,41)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.9,24.2,31.1,32.1,33.1 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 2322 IntName 1_La_initial_frequencies HFTyp RHF Charge 0 Mult 1 NEL 306 Dim 998 ENuc 5443.9713323910 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 3.275e-06 Time for diagonalization 0.192 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.318 sec def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3 freq QuasiRRHO true 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 13.65 20.42 22.91 30.73 33.52 34.89 37.92 38.57 54.44 59.93 64.18 66.52 78.22 84.05 86.54 91.57 94.04 97.22 100.01 107.28 109.13 113.42 118.30 124.21 131.54 143.99 155.37 166.44 168.15 175.00 179.36 184.04 194.16 198.87 204.05 208.27 219.05 232.61 241.86 254.38 263.04 269.73 273.74 284.81 287.90 298.45 309.52 313.45 348.92 351.98 399.02 409.99 415.78 427.86 454.41 458.31 481.81 510.72 525.86 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AuxInfo=1/0/N:21,25,29,33,2,14,1,11,4,13,3,9,7,8,5,10,15,17,51,50,53,52,6,12,19,20,16,18;37;38,39,40,41;42,43,44,45;46,47,48,49/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23-1,24.2,27-1,28-1;;3*2.1,3-1,4-1/rA:55nC3C3C3C3C3NC3C3C3C3C3N2C3C3C3OC3ONNCHHHCHHHCHHHCHHHLaNO1OONO1OONO1OOFFFFHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s9;s10;s12;s11s13;s4;s15;s13;s17;s15;s17;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s6s16s18;;s38;s37s38;s37s38;;s42;s37s42;s37s42;;s46;s37s46;s37s46;s11;s1;s8;s7;s14;s2;/rC:-.3329,-.4379,-4.0882;-.5098,.9157,-4.327;-.2466,-.9533,-2.7683;-.6048,1.7762,-3.2133;-.3379,.0135,-1.7164;-.5065,1.3301,-1.9555;-.0528,-2.3292,-2.4253;.0594,-2.7352,-1.1115;-.0128,-1.7986,-.0323;-.2199,-.4143,-.3328;.1313,-2.1125,1.3444;-.2964,.5312,.6233;-.2121,.1911,1.9134;.031,-1.1377,2.3244;-.6624,3.2835,-3.305;-.0026,3.9217,-2.4346;-.28,1.382,2.8415;.1797,2.4734,2.3961;-1.3684,3.8962,-4.2633;-.8043,1.2811,4.0705;-2.3601,3.2503,-5.122;-1.9833,3.1623,-6.1589;-2.6374,2.2595,-4.7322;-3.2663,3.8823,-5.1284;-1.2935,5.3522,-4.3733;-.3461,5.711,-3.9438;-1.3545,5.6247,-5.4413;-2.1419,5.8174,-3.8344;-1.6063,.1607,4.561;-1.9638,-.4662,3.7305;-1.0307,-.4505,5.2821;-2.4877,.5784,5.0796;-.7281,2.4348,4.9659;-1.6739,3.0095,4.9269;-.5757,2.0655,5.9952;.1084,3.0843,4.6677;-.2836,3.2124,.0065;2.7895,3.1894,.0511;4.0193,3.1714,.0989;2.1179,4.219,.4124;2.1187,2.1804,-.3619;-3.3403,2.8769,-.2012;-4.5638,2.7604,-.2863;-2.6745,3.5768,-1.0438;-2.6735,2.3069,.7275;-1.1829,6.0413,.9049;-1.5611,7.16,1.2615;-1.464,4.9923,1.5827;-.4939,5.8713,-.1576;.3765,-3.3747,1.7118;-.226,-1.2688,-5.1297;.2429,-4.0372,-.8588;.031,-3.2548,-3.3888;.1723,-1.4149,3.3749;-.5388,1.2854,-5.3582;/R:/0/N:29,33,21,25,14,2,11,1,13,4,9,3,8,7,10,5,17,15,50,51,52,53,37,12,20,19,6,38,42,46,39,43,47,18,16,40,41,44,45,48,49/E:(1,2)(3,4)(28,29,30)(31,32,33)(36,37,38,39,40,41)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.9,24.2,31.1,32.1,33.1 Epsilon 80.4000 Refrac 1.3300 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N O H La F 2.0400 1.8600 1.8240 1.3200 2.4000 1.7640 Calculating surface done! ( 0.0s) GEPOL surface points 2939 GEPOL Volume 3992.0380 GEPOL Surface-area 1906.3243 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2332.15243594 5443.97133239 -7776.12376833 -14053.51623643 6277.39246810 -0.08681251 -4620.61670496 2288.46426902 2.01909060 153.000257456890 153.000257456890 306.000514913779 -278.192114297613 -10.522317666867 -288.714431964480 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 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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 C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H La N O O O N O O O N O O O F F F F H H 0.067458 0.162417 0.038649 -0.015780 0.005361 -0.043618 0.091815 0.091544 0.038880 0.003277 0.066630 -0.045383 -0.013610 0.161647 -0.056467 -0.330320 -0.037693 -0.333145 -0.200392 -0.201079 0.244773 0.026632 0.006643 0.023580 0.251590 0.003933 0.022301 0.030237 0.244309 0.006783 0.026847 0.023052 0.250270 0.030625 0.022872 0.002970 2.019790 -0.386299 -0.041478 -0.194715 -0.201152 -0.377995 -0.044008 -0.193315 -0.194996 -0.388713 -0.052784 -0.192757 -0.190001 -0.087249 -0.085880 -0.081701 -0.081451 0.052414 0.054682 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 C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H La N O O O N 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