Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3473,1.433,-.424;1.827,.7671,-1.5786;2.4469,1.7608,.3909;.7642,2.6581,-.8545;.4008,.5837,.2424;-.4496,-2.2156,-.8164;.8859,-.6584,1.397;-.4157,-.6556,-3.3827;-.7231,-.9803,-2.5053;-.0841,4.1984,1.7366;.1078,4.1022,.7953;.3968,-.1799,-3.1699;.7375,3.9317,2.1649;-1.0732,-1.4464,-.8723;-.5948,-.6979,-.4556;1.0978,-1.3233,2.0899;.8876,-2.1709,1.6822;-3.2946,1.4271,.0829;-3.4445,.4561,.1584;-2.7711,1.542,-.7337;-3.2736,-1.8231,2.9433;-4.0128,-1.3483,3.3388;-2.475,-1.3063,3.2115;.7273,-3.4441,-.9844;.6825,-3.4956,-1.9591;1.5527,-2.9375,-.8307;3.0534,-1.8917,-.9204;2.6616,-1.0829,-1.2687;3.3784,-1.6277,-.0358;-3.5631,-1.2717,.2675;-3.4556,-1.4776,1.2203;-2.6876,-1.4513,-.1297;.7229,-3.1958,-3.7997;1.6679,-3.0115,-3.8694;.3124,-2.3058,-3.7761;-1.1205,-.3621,3.6515;-1.251,.4474,3.1191;-.3632,-.7956,3.2227;3.8123,-.9992,1.6051;3.8333,-.0591,1.3921;2.8965,-1.1453,1.9183;-1.7795,1.9661,-2.2213;-1.4991,1.1478,-2.6502;-.976,2.2943,-1.7998;-1.3627,1.7282,1.8725;-1.0387,2.6516,1.8975;-.2191,1.0617,.8528;-2.1316,1.6977,1.2429; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2080.1932687615 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.745e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.080 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3473,1.433,-.424;1.827,.7671,-1.5786;2.4469,1.7608,.3909;.7642,2.6581,-.8545;.4008,.5837,.2424;-.4496,-2.2156,-.8164;.8859,-.6584,1.397;-.4157,-.6556,-3.3827;-.7231,-.9803,-2.5053;-.0841,4.1984,1.7366;.1078,4.1022,.7953;.3968,-.1799,-3.1699;.7375,3.9317,2.1649;-1.0732,-1.4464,-.8723;-.5948,-.6979,-.4556;1.0978,-1.3233,2.0899;.8876,-2.1709,1.6822;-3.2946,1.4271,.0829;-3.4445,.4561,.1584;-2.7711,1.542,-.7337;-3.2736,-1.8231,2.9433;-4.0128,-1.3483,3.3388;-2.475,-1.3063,3.2115;.7273,-3.4441,-.9844;.6825,-3.4956,-1.9591;1.5527,-2.9375,-.8307;3.0534,-1.8917,-.9204;2.6616,-1.0829,-1.2687;3.3784,-1.6277,-.0358;-3.5631,-1.2717,.2675;-3.4556,-1.4776,1.2203;-2.6876,-1.4513,-.1297;.7229,-3.1958,-3.7997;1.6679,-3.0115,-3.8694;.3124,-2.3058,-3.7761;-1.1205,-.3621,3.6515;-1.251,.4474,3.1191;-.3632,-.7956,3.2227;3.8123,-.9992,1.6051;3.8333,-.0591,1.3921;2.8965,-1.1453,1.9183;-1.7795,1.9661,-2.2213;-1.4991,1.1478,-2.6502;-.976,2.2943,-1.7998;-1.3627,1.7282,1.8725;-1.0387,2.6516,1.8975;-.2191,1.0617,.8528;-2.1316,1.6977,1.2429; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3381 GEPOL Volume 2051.6483 GEPOL Surface-area 1494.4471 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89743371 2080.19326876 -3548.09070247 -6199.50405609 2651.41335362 -0.15072147 -2926.62272647 1458.72529277 2.00628778 91.000106860095 91.000106860095 182.000213720191 -94.277137136013 -8.212222374762 -102.489359510775 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 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O H H O H H O H H H 0.690062 -0.417359 -0.411197 -0.427283 -0.804748 0.461355 0.479675 -0.910414 0.463333 -0.875489 0.466540 0.454824 0.469852 -0.941449 0.473122 -0.896824 0.466529 -0.955489 0.449151 0.447686 -0.921432 0.454648 0.457929 -0.941447 0.446047 0.449498 -0.931547 0.455558 0.447485 -0.960538 0.447494 0.454446 -0.908280 0.456594 0.452356 -0.940266 0.460029 0.450815 -0.910494 0.455161 0.459616 -0.904446 0.445379 0.467111 -0.939547 0.462351 0.487490 0.466117 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3099 9.4174 9.4112 9.4273 8.8047 0.5386 0.5203 8.9104 0.5367 8.8755 0.5335 0.5452 0.5301 8.9414 0.5269 8.8968 0.5335 8.9555 0.5508 0.5523 8.9214 0.5454 0.5421 8.9414 0.5540 0.5505 8.9315 0.5444 0.5525 8.9605 0.5525 0.5456 8.9083 0.5434 0.5476 8.9403 0.5400 0.5492 8.9105 0.5448 0.5404 8.9044 0.5546 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0.1395 0.7320 0.6799 0.1497 0.6736 0.6835 0.7762 0.6847 0.6852 0.7060 0.1238 0.7641 0.6809 0.7375 0.7167 0.6684 0.1788 0.6178 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 23 6 15 7 8 7 11 7 34 8 13 9 10 9 12 9 45 13 14 13 31 15 16 15 37 15 40 17 18 17 19 17 47 18 29 19 41 20 21 20 22 20 30 22 35 23 24 23 25 24 32 25 26 26 27 26 28 28 38 29 30 29 31 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 46 44 47 -0.023525605 -1467.751229278339 -13.63069 15.65469 2.02400 -15.01774 16.42340 1.40566 5.83328 -5.49627 0.33701 2.48718 6.32190 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3517,1.4337,-.4237;1.8324,.7659,-1.5768;2.4508,1.7639,.3902;.7683,2.6579,-.8572;.4049,.5854,.2435;-.4447,-2.2185,-.8177;.8874,-.6629,1.3953;-.4201,-.6611,-3.3845;-.7456,-.9489,-2.4989;-.088,4.2004,1.7318;.1127,4.0925,.7953;.3893,-.1804,-3.1756;.7309,3.9427,2.169;-1.0692,-1.4525,-.8711;-.589,-.7033,-.4589;1.0957,-1.3247,2.092;.8863,-2.173,1.6859;-3.2985,1.4301,.0874;-3.4423,.4568,.1485;-2.7902,1.5608,-.7371;-3.2736,-1.8221,2.9441;-4.0143,-1.3537,3.3408;-2.4798,-1.3016,3.215;.7384,-3.4474,-.986;.6862,-3.4982,-1.9607;1.5597,-2.9352,-.8391;3.0527,-1.8948,-.9219;2.6628,-1.0862,-1.2732;3.3759,-1.6303,-.0368;-3.5619,-1.2719,.269;-3.454,-1.4774,1.222;-2.6856,-1.449,-.1275;.728,-3.1986,-3.8002;1.6702,-3.0125,-3.8679;.3172,-2.3123,-3.7618;-1.12,-.3641,3.6514;-1.2521,.4437,3.1177;-.3612,-.7955,3.2229;3.8099,-1.0015,1.6061;3.8308,-.0625,1.3928;2.8942,-1.1462,1.9176;-1.7805,1.9646,-2.2209;-1.4963,1.1475,-2.6495;-.9774,2.2965,-1.8012;-1.3632,1.7293,1.8744;-1.0396,2.6521,1.8987;-.2178,1.0611,.8514;-2.1307,1.6963,1.2437; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2079.4134871976 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.751e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.351 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3517,1.4337,-.4237;1.8324,.7659,-1.5768;2.4508,1.7639,.3902;.7683,2.6579,-.8572;.4049,.5854,.2435;-.4447,-2.2185,-.8177;.8874,-.6629,1.3953;-.4201,-.6611,-3.3845;-.7456,-.9489,-2.4989;-.088,4.2004,1.7318;.1127,4.0925,.7953;.3893,-.1804,-3.1756;.7309,3.9427,2.169;-1.0692,-1.4525,-.8711;-.589,-.7033,-.4589;1.0957,-1.3247,2.092;.8863,-2.173,1.6859;-3.2985,1.4301,.0874;-3.4423,.4568,.1485;-2.7902,1.5608,-.7371;-3.2736,-1.8221,2.9441;-4.0143,-1.3537,3.3408;-2.4798,-1.3016,3.215;.7384,-3.4474,-.986;.6862,-3.4982,-1.9607;1.5597,-2.9352,-.8391;3.0527,-1.8948,-.9219;2.6628,-1.0862,-1.2732;3.3759,-1.6303,-.0368;-3.5619,-1.2719,.269;-3.454,-1.4774,1.222;-2.6856,-1.449,-.1275;.728,-3.1986,-3.8002;1.6702,-3.0125,-3.8679;.3172,-2.3123,-3.7618;-1.12,-.3641,3.6514;-1.2521,.4437,3.1177;-.3612,-.7955,3.2229;3.8099,-1.0015,1.6061;3.8308,-.0625,1.3928;2.8942,-1.1462,1.9176;-1.7805,1.9646,-2.2209;-1.4963,1.1475,-2.6495;-.9774,2.2965,-1.8012;-1.3632,1.7293,1.8744;-1.0396,2.6521,1.8987;-.2178,1.0611,.8514;-2.1307,1.6963,1.2437; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3385 GEPOL Volume 2051.7558 GEPOL Surface-area 1494.7665 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuenlabrada.ccc.uam.es:1954029] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1467.89728806 2079.41348720 -3547.31077526 -6197.90158317 2650.59080791 -0.15072508 -2926.64453723 1458.74724917 2.00627253 91.000089418671 91.000089418671 182.000178837343 -94.280584855414 -8.212262282466 -102.492847137880 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 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0.1333 0.1601 0.7425 0.7648 0.1376 0.6538 0.1303 0.7613 0.1113 0.1295 0.6569 0.6884 0.1895 0.1733 0.1341 0.7785 0.6499 0.1550 0.1691 0.6913 0.6819 0.1357 0.1409 0.7317 0.6799 0.1495 0.6736 0.6839 0.7763 0.6850 0.6853 0.7057 0.1237 0.7642 0.6812 0.7376 0.7172 0.6687 0.1781 0.6180 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 23 6 15 7 8 7 11 7 34 8 13 9 10 9 12 9 45 13 14 13 31 15 16 15 37 15 40 17 18 17 19 17 47 18 29 19 41 20 21 20 22 20 30 22 35 23 24 23 25 24 32 25 26 26 27 26 28 28 38 29 30 29 31 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 46 44 47 -0.023503205 -1467.751320916539 -13.69722 15.68527 1.98805 -14.98568 16.43643 1.45075 5.82882 -5.50172 0.32709 2.48274 6.31063 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3562,1.4347,-.4234;1.8367,.7652,-1.5757;2.4553,1.7658,.3896;.7728,2.6585,-.8588;.4091,.5878,.2446;-.4431,-2.2168,-.8187;.8878,-.6659,1.3957;-.4337,-.6522,-3.3833;-.7399,-.9636,-2.4999;-.0923,4.2021,1.7269;.1165,4.0839,.794;.3817,-.1804,-3.18;.7244,3.9529,2.1726;-1.0675,-1.4521,-.8706;-.587,-.7041,-.4578;1.0936,-1.3264,2.0941;.8841,-2.1748,1.6884;-3.3026,1.4347,.0872;-3.442,.4609,.1494;-2.7928,1.5662,-.7358;-3.2749,-1.8217,2.9443;-4.0152,-1.3562,3.3437;-2.4824,-1.3005,3.2148;.7469,-3.4479,-.9873;.6937,-3.5037,-1.9618;1.5683,-2.9354,-.8449;3.0524,-1.8973,-.9241;2.6641,-1.0886,-1.2772;3.3738,-1.6333,-.0384;-3.5609,-1.27,.2694;-3.4545,-1.4763,1.2227;-2.6843,-1.4479,-.1254;.728,-3.1953,-3.7979;1.6692,-3.0111,-3.8669;.3185,-2.3102,-3.7531;-1.12,-.3657,3.6513;-1.2518,.4418,3.1175;-.3604,-.7962,3.2225;3.8075,-1.0041,1.6062;3.8278,-.0655,1.3934;2.8924,-1.1485,1.9181;-1.7824,1.9653,-2.2222;-1.4971,1.1487,-2.6513;-.9792,2.2973,-1.8029;-1.366,1.7302,1.8751;-1.0418,2.6524,1.8988;-.2151,1.0616,.8512;-2.1329,1.6962,1.2441; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2078.8622031021 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.756e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.057 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3562,1.4347,-.4234;1.8367,.7652,-1.5757;2.4553,1.7658,.3896;.7728,2.6585,-.8588;.4091,.5878,.2446;-.4431,-2.2168,-.8187;.8878,-.6659,1.3957;-.4337,-.6522,-3.3833;-.7399,-.9636,-2.4999;-.0923,4.2021,1.7269;.1165,4.0839,.794;.3817,-.1804,-3.18;.7244,3.9529,2.1726;-1.0675,-1.4521,-.8706;-.587,-.7041,-.4578;1.0936,-1.3264,2.0941;.8841,-2.1748,1.6884;-3.3026,1.4347,.0872;-3.442,.4609,.1494;-2.7928,1.5662,-.7358;-3.2749,-1.8217,2.9443;-4.0152,-1.3562,3.3437;-2.4824,-1.3005,3.2148;.7469,-3.4479,-.9873;.6937,-3.5037,-1.9618;1.5683,-2.9354,-.8449;3.0524,-1.8973,-.9241;2.6641,-1.0886,-1.2772;3.3738,-1.6333,-.0384;-3.5609,-1.27,.2694;-3.4545,-1.4763,1.2227;-2.6843,-1.4479,-.1254;.728,-3.1953,-3.7979;1.6692,-3.0111,-3.8669;.3185,-2.3102,-3.7531;-1.12,-.3657,3.6513;-1.2518,.4418,3.1175;-.3604,-.7962,3.2225;3.8075,-1.0041,1.6062;3.8278,-.0655,1.3934;2.8924,-1.1485,1.9181;-1.7824,1.9653,-2.2222;-1.4971,1.1487,-2.6513;-.9792,2.2973,-1.8029;-1.366,1.7302,1.8751;-1.0418,2.6524,1.8988;-.2151,1.0616,.8512;-2.1329,1.6962,1.2441; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3385 GEPOL Volume 2051.5951 GEPOL Surface-area 1494.9545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89724232 2078.86220310 -3546.75944542 -6196.78830805 2650.02886262 -0.15100817 -2926.66015209 1458.76290977 2.00626170 91.000074814967 91.000074814967 182.000149629933 -94.282616275190 -8.212224623158 -102.494840898348 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 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O H H O H H O H H H 0.689823 -0.417619 -0.410606 -0.427819 -0.803782 0.461012 0.479520 -0.910039 0.463739 -0.875888 0.466390 0.454752 0.469481 -0.939756 0.472986 -0.896199 0.466641 -0.954830 0.448952 0.447851 -0.921213 0.454710 0.457966 -0.943481 0.445571 0.449635 -0.930740 0.456024 0.447888 -0.960415 0.447583 0.454442 -0.907478 0.456937 0.451774 -0.940737 0.459714 0.450982 -0.910360 0.455123 0.459515 -0.904439 0.445196 0.466507 -0.939833 0.462047 0.486641 0.465831 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3102 9.4176 9.4106 9.4278 8.8038 0.5390 0.5205 8.9100 0.5363 8.8759 0.5336 0.5452 0.5305 8.9398 0.5270 8.8962 0.5334 8.9548 0.5510 0.5521 8.9212 0.5453 0.5420 8.9435 0.5544 0.5504 8.9307 0.5440 0.5521 8.9604 0.5524 0.5456 8.9075 0.5431 0.5482 8.9407 0.5403 0.5490 8.9104 0.5449 0.5405 8.9044 0.5548 0.5335 8.9398 0.5380 0.5134 0.5342 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6898 -0.4176 -0.4106 -0.4278 -0.8038 0.4610 0.4795 -0.9100 0.4637 -0.8759 0.4664 0.4548 0.4695 -0.9398 0.4730 -0.8962 0.4666 -0.9548 0.4490 0.4479 -0.9212 0.4547 0.4580 -0.9435 0.4456 0.4496 -0.9307 0.4560 0.4479 -0.9604 0.4476 0.4544 -0.9075 0.4569 0.4518 -0.9407 0.4597 0.4510 -0.9104 0.4551 0.4595 -0.9044 0.4452 0.4665 -0.9398 0.4620 0.4866 0.4658 3.6782 0.9886 0.9898 0.9776 1.8501 0.8172 0.7910 1.6531 0.8114 1.6744 0.7823 0.7913 0.7642 1.6531 0.7978 1.6923 0.7710 1.5847 0.8299 0.8240 1.6145 0.7767 0.8193 1.6002 0.8261 0.8248 1.6057 0.8021 0.8282 1.5777 0.8287 0.8158 1.6273 0.7763 0.8205 1.6053 0.8111 0.8162 1.6339 0.7874 0.8109 1.6345 0.8146 0.7935 1.6500 0.8099 0.7843 0.8121 3.6782 0.9886 0.9898 0.9776 1.8501 0.8172 0.7910 1.6531 0.8114 1.6744 0.7823 0.7913 0.7642 1.6531 0.7978 1.6923 0.7710 1.5847 0.8299 0.8240 1.6145 0.7767 0.8193 1.6002 0.8261 0.8248 1.6057 0.8021 0.8282 1.5777 0.8287 0.8158 1.6273 0.7763 0.8205 1.6053 0.8111 0.8162 1.6339 0.7874 0.8109 1.6345 0.8146 0.7935 1.6500 0.8099 0.7843 0.8121 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 0.8555 0.9340 0.8287 0.9277 0.1342 0.1284 0.5914 0.6390 0.1743 0.6418 0.6463 0.7558 0.1321 0.1603 0.7420 0.7651 0.1375 0.6546 0.1298 0.7613 0.1117 0.1293 0.6574 0.6887 0.1894 0.1729 0.1339 0.7784 0.6501 0.1551 0.1690 0.6917 0.6808 0.1354 0.1422 0.7314 0.6798 0.1492 0.6736 0.6843 0.7760 0.6865 0.6857 0.7053 0.1236 0.7642 0.6814 0.7365 0.7181 0.6690 0.1772 0.6184 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 23 6 15 7 8 7 11 7 34 8 13 9 10 9 12 9 45 13 14 13 31 15 16 15 37 15 40 17 18 17 19 17 47 18 29 19 41 20 21 20 22 20 30 22 35 23 24 23 25 24 32 25 26 26 27 26 28 28 38 29 30 29 31 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 46 44 47 -0.023487121 -1467.751402374589 -13.71509 15.73292 2.01783 -15.02616 16.42498 1.39882 5.83449 -5.50635 0.32813 2.47709 6.29627 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3611,1.4354,-.423;1.8404,.7643,-1.5748;2.4604,1.766,.3894;.7784,2.6596,-.8592;.4132,.5902,.2456;-.438,-2.2147,-.818;.8872,-.6678,1.3981;-.4429,-.6509,-3.3833;-.7451,-.9616,-2.4981;-.0977,4.204,1.7196;.1214,4.0725,.7903;.3729,-.1777,-3.1846;.7162,3.966,2.1772;-1.0644,-1.4523,-.8696;-.5862,-.7037,-.4563;1.0908,-1.3288,2.0965;.8802,-2.1766,1.6901;-3.3055,1.4388,.0858;-3.4435,.4654,.1523;-2.7902,1.5661,-.734;-3.277,-1.8219,2.9439;-4.0165,-1.3583,3.3473;-2.4836,-1.3018,3.2139;.7574,-3.4504,-.9872;.6997,-3.5077,-1.9613;1.5785,-2.9349,-.8497;3.0541,-1.8991,-.9273;2.6669,-1.09,-1.2808;3.3726,-1.6367,-.0402;-3.5594,-1.2674,.2696;-3.4548,-1.4738,1.2232;-2.6828,-1.4476,-.1237;.7307,-3.1967,-3.7949;1.671,-3.008,-3.8671;.3155,-2.3148,-3.7531;-1.1199,-.3668,3.6516;-1.2517,.4409,3.1185;-.3609,-.7973,3.2213;3.8051,-1.0077,1.6062;3.8241,-.0689,1.3939;2.8907,-1.1531,1.9193;-1.7849,1.9686,-2.2238;-1.5006,1.151,-2.6519;-.9811,2.2993,-1.8046;-1.3695,1.7309,1.876;-1.0443,2.6527,1.8994;-.2117,1.0627,.8512;-2.1356,1.6974,1.2445; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2078.0754421813 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.761e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.074 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3611,1.4354,-.423;1.8404,.7643,-1.5748;2.4604,1.766,.3894;.7784,2.6596,-.8592;.4132,.5902,.2456;-.438,-2.2147,-.818;.8872,-.6678,1.3981;-.4429,-.6509,-3.3833;-.7451,-.9616,-2.4981;-.0977,4.204,1.7196;.1214,4.0725,.7903;.3729,-.1777,-3.1846;.7162,3.966,2.1772;-1.0644,-1.4523,-.8696;-.5862,-.7037,-.4563;1.0908,-1.3288,2.0965;.8802,-2.1766,1.6901;-3.3055,1.4388,.0858;-3.4435,.4654,.1523;-2.7902,1.5661,-.734;-3.277,-1.8219,2.9439;-4.0165,-1.3583,3.3473;-2.4836,-1.3018,3.2139;.7574,-3.4504,-.9872;.6997,-3.5077,-1.9613;1.5785,-2.9349,-.8497;3.0541,-1.8991,-.9273;2.6669,-1.09,-1.2808;3.3726,-1.6367,-.0402;-3.5594,-1.2674,.2696;-3.4548,-1.4738,1.2232;-2.6828,-1.4476,-.1237;.7307,-3.1967,-3.7949;1.671,-3.008,-3.8671;.3155,-2.3148,-3.7531;-1.1199,-.3668,3.6516;-1.2517,.4409,3.1185;-.3609,-.7973,3.2213;3.8051,-1.0077,1.6062;3.8241,-.0689,1.3939;2.8907,-1.1531,1.9193;-1.7849,1.9686,-2.2238;-1.5006,1.151,-2.6519;-.9811,2.2993,-1.8046;-1.3695,1.7309,1.876;-1.0443,2.6527,1.8994;-.2117,1.0627,.8512;-2.1356,1.6974,1.2445; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3383 GEPOL Volume 2051.9558 GEPOL Surface-area 1495.5591 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89713882 2078.07544218 -3545.97258101 -6195.20615303 2649.23357202 -0.15118981 -2926.66174814 1458.76460932 2.00626045 91.000067995754 91.000067995754 182.000135991508 -94.282628415591 -8.211989591009 -102.494618006600 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 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O H H O H H O H H H 0.689896 -0.417650 -0.410418 -0.428054 -0.803159 0.460706 0.479394 -0.910136 0.463820 -0.876407 0.466407 0.454573 0.469357 -0.938984 0.473039 -0.895882 0.466739 -0.954615 0.448953 0.447744 -0.921187 0.454825 0.457949 -0.944615 0.445475 0.449603 -0.930352 0.456264 0.448126 -0.960273 0.447662 0.454350 -0.907004 0.457236 0.451650 -0.940925 0.459520 0.451066 -0.910357 0.455170 0.459518 -0.904201 0.445160 0.466287 -0.939840 0.461817 0.486195 0.465559 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3101 9.4177 9.4104 9.4281 8.8032 0.5393 0.5206 8.9101 0.5362 8.8764 0.5336 0.5454 0.5306 8.9390 0.5270 8.8959 0.5333 8.9546 0.5510 0.5523 8.9212 0.5452 0.5421 8.9446 0.5545 0.5504 8.9304 0.5437 0.5519 8.9603 0.5523 0.5457 8.9070 0.5428 0.5484 8.9409 0.5405 0.5489 8.9104 0.5448 0.5405 8.9042 0.5548 0.5337 8.9398 0.5382 0.5138 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6899 -0.4177 -0.4104 -0.4281 -0.8032 0.4607 0.4794 -0.9101 0.4638 -0.8764 0.4664 0.4546 0.4694 -0.9390 0.4730 -0.8959 0.4667 -0.9546 0.4490 0.4477 -0.9212 0.4548 0.4579 -0.9446 0.4455 0.4496 -0.9304 0.4563 0.4481 -0.9603 0.4477 0.4543 -0.9070 0.4572 0.4516 -0.9409 0.4595 0.4511 -0.9104 0.4552 0.4595 -0.9042 0.4452 0.4663 -0.9398 0.4618 0.4862 0.4656 3.6779 0.9884 0.9901 0.9772 1.8507 0.8177 0.7911 1.6526 0.8113 1.6737 0.7827 0.7912 0.7642 1.6539 0.7977 1.6928 0.7709 1.5848 0.8299 0.8241 1.6146 0.7766 0.8193 1.5986 0.8261 0.8250 1.6067 0.8019 0.8280 1.5778 0.8286 0.8158 1.6278 0.7761 0.8205 1.6050 0.8112 0.8162 1.6339 0.7874 0.8109 1.6347 0.8147 0.7934 1.6495 0.8101 0.7848 0.8124 3.6779 0.9884 0.9901 0.9772 1.8507 0.8177 0.7911 1.6526 0.8113 1.6737 0.7827 0.7912 0.7642 1.6539 0.7977 1.6928 0.7709 1.5848 0.8299 0.8241 1.6146 0.7766 0.8193 1.5986 0.8261 0.8250 1.6067 0.8019 0.8280 1.5778 0.8286 0.8158 1.6278 0.7761 0.8205 1.6050 0.8112 0.8162 1.6339 0.7874 0.8109 1.6347 0.8147 0.7934 1.6495 0.8101 0.7848 0.8124 -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 0.8559 0.9342 0.8279 0.9281 0.1338 0.1279 0.5927 0.6401 0.1734 0.6423 0.6462 0.7564 0.1308 0.1603 0.7411 0.7653 0.1374 0.6551 0.1292 0.7612 0.1122 0.1290 0.6578 0.6888 0.1892 0.1725 0.1339 0.7784 0.6503 0.1551 0.1688 0.6920 0.6798 0.1352 0.1435 0.7311 0.6797 0.1491 0.6735 0.6850 0.7757 0.6877 0.6860 0.7048 0.1234 0.7641 0.6817 0.7363 0.7190 0.6694 0.1764 0.6190 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 23 6 15 7 8 7 11 7 34 8 13 9 10 9 12 9 45 13 14 13 31 15 16 15 37 15 40 17 18 17 19 17 47 18 29 19 41 20 21 20 22 20 30 22 35 23 24 23 25 24 32 25 26 26 27 26 28 28 38 29 30 29 31 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 46 44 47 -0.023467043 -1467.751447759422 -13.75824 15.77604 2.01780 -15.03570 16.42179 1.38609 5.84267 -5.50676 0.33592 2.47095 6.28066 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3726,1.437,-.4217;1.8466,.7627,-1.5735;2.4742,1.764,.3885;.7934,2.6634,-.8581;.4222,.5963,.2485;-.425,-2.212,-.8132;.8857,-.6715,1.4048;-.4705,-.6446,-3.3826;-.7561,-.9588,-2.4925;-.1105,4.2082,1.7001;.1301,4.0441,.7795;.3494,-.1717,-3.1987;.6968,3.9972,2.1843;-1.0549,-1.4536,-.8651;-.5808,-.7025,-.4528;1.0823,-1.3355,2.1018;.8677,-2.1812,1.6925;-3.3079,1.4442,.0853;-3.4471,.4714,.1477;-2.7953,1.5731,-.7359;-3.2814,-1.8231,2.9444;-4.0207,-1.3643,3.3549;-2.4869,-1.3052,3.2157;.7834,-3.4552,-.9855;.7151,-3.5124,-1.9587;1.6041,-2.9327,-.8578;3.0612,-1.9018,-.9348;2.6767,-1.0916,-1.2885;3.3736,-1.6431,-.0447;-3.5571,-1.2627,.2723;-3.4548,-1.468,1.2263;-2.6805,-1.4449,-.1189;.7335,-3.1991,-3.7917;1.6729,-3.0026,-3.8686;.3089,-2.3221,-3.755;-1.1199,-.3697,3.653;-1.2537,.4387,3.1216;-.3624,-.7998,3.2187;3.799,-1.0189,1.6069;3.815,-.0794,1.3952;2.8855,-1.1669,1.9219;-1.7877,1.975,-2.2261;-1.5062,1.1552,-2.6528;-.9824,2.3043,-1.8094;-1.3752,1.7331,1.8812;-1.0498,2.6546,1.9017;-.2038,1.0679,.851;-2.1385,1.6994,1.2475; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2076.2591299816 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.771e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.067 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3726,1.437,-.4217;1.8466,.7627,-1.5735;2.4742,1.764,.3885;.7934,2.6634,-.8581;.4222,.5963,.2485;-.425,-2.212,-.8132;.8857,-.6715,1.4048;-.4705,-.6446,-3.3826;-.7561,-.9588,-2.4925;-.1105,4.2082,1.7001;.1301,4.0441,.7795;.3494,-.1717,-3.1987;.6968,3.9972,2.1843;-1.0549,-1.4536,-.8651;-.5808,-.7025,-.4528;1.0823,-1.3355,2.1018;.8677,-2.1812,1.6925;-3.3079,1.4442,.0853;-3.4471,.4714,.1477;-2.7953,1.5731,-.7359;-3.2814,-1.8231,2.9444;-4.0207,-1.3643,3.3549;-2.4869,-1.3052,3.2157;.7834,-3.4552,-.9855;.7151,-3.5124,-1.9587;1.6041,-2.9327,-.8578;3.0612,-1.9018,-.9348;2.6767,-1.0916,-1.2885;3.3736,-1.6431,-.0447;-3.5571,-1.2627,.2723;-3.4548,-1.468,1.2263;-2.6805,-1.4449,-.1189;.7335,-3.1991,-3.7917;1.6729,-3.0026,-3.8686;.3089,-2.3221,-3.755;-1.1199,-.3697,3.653;-1.2537,.4387,3.1216;-.3624,-.7998,3.2187;3.799,-1.0189,1.6069;3.815,-.0794,1.3952;2.8855,-1.1669,1.9219;-1.7877,1.975,-2.2261;-1.5062,1.1552,-2.6528;-.9824,2.3043,-1.8094;-1.3752,1.7331,1.8812;-1.0498,2.6546,1.9017;-.2038,1.0679,.851;-2.1385,1.6994,1.2475; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3387 GEPOL Volume 2052.9845 GEPOL Surface-area 1496.6396 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89686196 2076.25912998 -3544.15599194 -6191.58576389 2647.42977195 -0.15140746 -2926.64932310 1458.75246114 2.00626864 91.000030285476 91.000030285476 182.000060570953 -94.280805635215 -8.211361637822 -102.492167273038 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 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O H H O H H O H H H 0.690250 -0.417628 -0.410183 -0.428535 -0.801870 0.460104 0.479164 -0.909943 0.463873 -0.877592 0.466423 0.454223 0.469042 -0.937530 0.473174 -0.895188 0.466984 -0.954451 0.449053 0.447653 -0.921039 0.455008 0.457916 -0.946610 0.444997 0.449585 -0.929562 0.456762 0.448673 -0.959871 0.447849 0.454108 -0.905627 0.457822 0.451080 -0.941472 0.459140 0.451266 -0.910177 0.455271 0.459466 -0.903929 0.445024 0.465744 -0.939922 0.461266 0.485093 0.465115 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3097 9.4176 9.4102 9.4285 8.8019 0.5399 0.5208 8.9099 0.5361 8.8776 0.5336 0.5458 0.5310 8.9375 0.5268 8.8952 0.5330 8.9545 0.5509 0.5523 8.9210 0.5450 0.5421 8.9466 0.5550 0.5504 8.9296 0.5432 0.5513 8.9599 0.5522 0.5459 8.9056 0.5422 0.5489 8.9415 0.5409 0.5487 8.9102 0.5447 0.5405 8.9039 0.5550 0.5343 8.9399 0.5387 0.5149 0.5349 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6903 -0.4176 -0.4102 -0.4285 -0.8019 0.4601 0.4792 -0.9099 0.4639 -0.8776 0.4664 0.4542 0.4690 -0.9375 0.4732 -0.8952 0.4670 -0.9545 0.4491 0.4477 -0.9210 0.4550 0.4579 -0.9466 0.4450 0.4496 -0.9296 0.4568 0.4487 -0.9599 0.4478 0.4541 -0.9056 0.4578 0.4511 -0.9415 0.4591 0.4513 -0.9102 0.4553 0.4595 -0.9039 0.4450 0.4657 -0.9399 0.4613 0.4851 0.4651 3.6772 0.9879 0.9906 0.9765 1.8519 0.8184 0.7913 1.6523 0.8112 1.6721 0.7838 0.7908 0.7645 1.6553 0.7975 1.6939 0.7708 1.5850 0.8297 0.8241 1.6148 0.7765 0.8193 1.5958 0.8262 0.8252 1.6086 0.8014 0.8273 1.5780 0.8285 0.8158 1.6292 0.7757 0.8206 1.6043 0.8116 0.8162 1.6341 0.7874 0.8108 1.6347 0.8154 0.7934 1.6488 0.8107 0.7862 0.8129 3.6772 0.9879 0.9906 0.9765 1.8519 0.8184 0.7913 1.6523 0.8112 1.6721 0.7838 0.7908 0.7645 1.6553 0.7975 1.6939 0.7708 1.5850 0.8297 0.8241 1.6148 0.7765 0.8193 1.5958 0.8262 0.8252 1.6086 0.8014 0.8273 1.5780 0.8285 0.8158 1.6292 0.7757 0.8206 1.6043 0.8116 0.8162 1.6341 0.7874 0.8108 1.6347 0.8154 0.7934 1.6488 0.8107 0.7862 0.8129 -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 0.8574 0.9344 0.8262 0.9290 0.1326 0.1271 0.5957 0.6425 0.1717 0.6436 0.6461 0.7578 0.1277 0.1603 0.7389 0.7658 0.1374 0.6558 0.1278 0.7608 0.1134 0.1284 0.6585 0.6892 0.1886 0.1718 0.1337 0.7782 0.6505 0.1553 0.1685 0.6931 0.6773 0.1343 0.1463 0.7306 0.6792 0.1490 0.6731 0.6865 0.7751 0.6908 0.6866 0.7037 0.1232 0.7637 0.6824 0.7350 0.7210 0.6700 0.1747 0.6202 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 23 6 15 7 8 7 11 7 34 8 13 9 10 9 12 9 45 13 14 13 31 15 16 15 37 15 40 17 18 17 19 17 47 18 29 19 41 20 21 20 22 20 30 22 35 23 24 23 25 24 32 25 26 26 27 26 28 28 38 29 30 29 31 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 46 44 47 -0.023415917 -1467.751470863965 -13.86888 15.88032 2.01144 -15.04379 16.41034 1.36656 5.83731 -5.50965 0.32767 2.45372 6.23685 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3711,1.4368,-.4219;1.8441,.7631,-1.5744;2.4735,1.7629,.3879;.7924,2.6636,-.8572;.4209,.5959,.2486;-.4255,-2.2123,-.8126;.8849,-.6708,1.4046;-.4688,-.6461,-3.3832;-.7568,-.9573,-2.493;-.108,4.2066,1.7032;.1238,4.052,.7805;.3494,-.171,-3.1982;.7014,3.9888,2.1774;-1.0547,-1.453,-.8649;-.5801,-.7018,-.4526;1.0823,-1.3352,2.1009;.8673,-2.1808,1.6917;-3.3064,1.4426,.0843;-3.4456,.4697,.149;-2.7918,1.57,-.736;-3.2811,-1.8235,2.9448;-4.0205,-1.363,3.3531;-2.4866,-1.3053,3.216;.7807,-3.4531,-.9848;.7144,-3.5098,-1.958;1.6022,-2.9326,-.8549;3.063,-1.9006,-.9338;2.678,-1.0902,-1.2865;3.3759,-1.642,-.0437;-3.5574,-1.2634,.2721;-3.4557,-1.4693,1.226;-2.6806,-1.4451,-.1189;.7318,-3.1992,-3.7935;1.6714,-3.0035,-3.8689;.3088,-2.321,-3.7572;-1.1207,-.3694,3.6531;-1.2541,.4393,3.1217;-.3629,-.7996,3.2198;3.7994,-1.0193,1.6073;3.816,-.0798,1.3956;2.8855,-1.1669,1.9215;-1.7867,1.974,-2.226;-1.5049,1.1545,-2.6529;-.9817,2.304,-1.8092;-1.3745,1.7331,1.8814;-1.05,2.655,1.9012;-.2044,1.0686,.8516;-2.1378,1.6988,1.2473; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2076.4789795215 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.770e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.063 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3711,1.4368,-.4219;1.8441,.7631,-1.5744;2.4735,1.7629,.3879;.7924,2.6636,-.8572;.4209,.5959,.2486;-.4255,-2.2123,-.8126;.8849,-.6708,1.4046;-.4688,-.6461,-3.3832;-.7568,-.9573,-2.493;-.108,4.2066,1.7032;.1238,4.052,.7805;.3494,-.171,-3.1982;.7014,3.9888,2.1774;-1.0547,-1.453,-.8649;-.5801,-.7018,-.4526;1.0823,-1.3352,2.1009;.8673,-2.1808,1.6917;-3.3064,1.4426,.0843;-3.4456,.4697,.149;-2.7918,1.57,-.736;-3.2811,-1.8235,2.9448;-4.0205,-1.363,3.3531;-2.4866,-1.3053,3.216;.7807,-3.4531,-.9848;.7144,-3.5098,-1.958;1.6022,-2.9326,-.8549;3.063,-1.9006,-.9338;2.678,-1.0902,-1.2865;3.3759,-1.642,-.0437;-3.5574,-1.2634,.2721;-3.4557,-1.4693,1.226;-2.6806,-1.4451,-.1189;.7318,-3.1992,-3.7935;1.6714,-3.0035,-3.8689;.3088,-2.321,-3.7572;-1.1207,-.3694,3.6531;-1.2541,.4393,3.1217;-.3629,-.7996,3.2198;3.7994,-1.0193,1.6073;3.816,-.0798,1.3956;2.8855,-1.1669,1.9215;-1.7867,1.974,-2.226;-1.5049,1.1545,-2.6529;-.9817,2.304,-1.8092;-1.3745,1.7331,1.8814;-1.05,2.655,1.9012;-.2044,1.0686,.8516;-2.1378,1.6988,1.2473; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3383 GEPOL Volume 2052.8124 GEPOL Surface-area 1496.6281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89687586 2076.47897952 -3544.37585538 -6192.02140669 2647.64555131 -0.15132385 -2926.65377049 1458.75689463 2.00626560 91.000035446435 91.000035446435 182.000070892871 -94.281481183002 -8.211465412099 -102.492946595101 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 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O H H O H H O H H H 0.690172 -0.417583 -0.410378 -0.428443 -0.802103 0.460199 0.479194 -0.909826 0.463814 -0.877337 0.466316 0.454207 0.469168 -0.937988 0.473233 -0.895313 0.466966 -0.954620 0.449070 0.447655 -0.921084 0.454960 0.457910 -0.945999 0.444979 0.449553 -0.929779 0.456656 0.448632 -0.959798 0.447854 0.454092 -0.905802 0.457695 0.451152 -0.941380 0.459209 0.451258 -0.910116 0.455274 0.459490 -0.903860 0.445041 0.465795 -0.939874 0.461422 0.485210 0.465106 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3098 9.4176 9.4104 9.4284 8.8021 0.5398 0.5208 8.9098 0.5362 8.8773 0.5337 0.5458 0.5308 8.9380 0.5268 8.8953 0.5330 8.9546 0.5509 0.5523 8.9211 0.5450 0.5421 8.9460 0.5550 0.5504 8.9298 0.5433 0.5514 8.9598 0.5521 0.5459 8.9058 0.5423 0.5488 8.9414 0.5408 0.5487 8.9101 0.5447 0.5405 8.9039 0.5550 0.5342 8.9399 0.5386 0.5148 0.5349 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6902 -0.4176 -0.4104 -0.4284 -0.8021 0.4602 0.4792 -0.9098 0.4638 -0.8773 0.4663 0.4542 0.4692 -0.9380 0.4732 -0.8953 0.4670 -0.9546 0.4491 0.4477 -0.9211 0.4550 0.4579 -0.9460 0.4450 0.4496 -0.9298 0.4567 0.4486 -0.9598 0.4479 0.4541 -0.9058 0.4577 0.4512 -0.9414 0.4592 0.4513 -0.9101 0.4553 0.4595 -0.9039 0.4450 0.4658 -0.9399 0.4614 0.4852 0.4651 3.6774 0.9880 0.9903 0.9766 1.8517 0.8183 0.7913 1.6525 0.8113 1.6724 0.7837 0.7909 0.7644 1.6547 0.7974 1.6937 0.7708 1.5847 0.8297 0.8242 1.6147 0.7766 0.8193 1.5966 0.8263 0.8252 1.6082 0.8015 0.8274 1.5781 0.8285 0.8158 1.6289 0.7757 0.8205 1.6044 0.8116 0.8162 1.6343 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0.1342 0.1459 0.7308 0.6791 0.1492 0.6732 0.6864 0.7753 0.6906 0.6865 0.7038 0.1232 0.7637 0.6823 0.7350 0.7208 0.6699 0.1749 0.6201 0 1 0 2 0 3 0 4 4 6 4 14 4 46 5 13 5 23 6 15 7 8 7 11 7 34 8 13 9 10 9 12 9 45 13 14 13 31 15 16 15 37 15 40 17 18 17 19 17 47 18 29 19 41 20 21 20 22 20 30 22 35 23 24 23 25 24 32 25 26 26 27 26 28 28 38 29 30 29 31 32 33 32 34 35 36 35 37 36 44 38 39 38 40 41 42 41 43 44 45 44 46 44 47 -0.023421671 -1467.751480827506 -13.85848 15.86707 2.00859 -15.03629 16.41128 1.37500 5.83554 -5.50981 0.32573 2.45584 6.24226 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3711,1.4368,-.4219;1.8441,.7631,-1.5744;2.4735,1.7629,.3879;.7924,2.6636,-.8572;.4209,.5959,.2486;-.4255,-2.2123,-.8126;.8849,-.6708,1.4046;-.4688,-.6461,-3.3832;-.7568,-.9573,-2.493;-.108,4.2066,1.7032;.1238,4.052,.7805;.3494,-.171,-3.1982;.7014,3.9888,2.1774;-1.0547,-1.453,-.8649;-.5801,-.7018,-.4526;1.0823,-1.3352,2.1009;.8673,-2.1808,1.6917;-3.3064,1.4426,.0843;-3.4456,.4697,.149;-2.7918,1.57,-.736;-3.2811,-1.8235,2.9448;-4.0205,-1.363,3.3531;-2.4866,-1.3053,3.216;.7807,-3.4531,-.9848;.7144,-3.5098,-1.958;1.6022,-2.9326,-.8549;3.063,-1.9006,-.9338;2.678,-1.0902,-1.2865;3.3759,-1.642,-.0437;-3.5574,-1.2634,.2721;-3.4557,-1.4693,1.226;-2.6806,-1.4451,-.1189;.7318,-3.1992,-3.7935;1.6714,-3.0035,-3.8689;.3088,-2.321,-3.7572;-1.1207,-.3694,3.6531;-1.2541,.4393,3.1217;-.3629,-.7996,3.2198;3.7994,-1.0193,1.6073;3.816,-.0798,1.3956;2.8855,-1.1669,1.9215;-1.7867,1.974,-2.226;-1.5049,1.1545,-2.6529;-.9817,2.304,-1.8092;-1.3745,1.7331,1.8814;-1.05,2.655,1.9012;-.2044,1.0686,.8516;-2.1378,1.6988,1.2473; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2076.4789795215 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.770e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.063 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.3711,1.4368,-.4219;1.8441,.7631,-1.5744;2.4735,1.7629,.3879;.7924,2.6636,-.8572;.4209,.5959,.2486;-.4255,-2.2123,-.8126;.8849,-.6708,1.4046;-.4688,-.6461,-3.3832;-.7568,-.9573,-2.493;-.108,4.2066,1.7032;.1238,4.052,.7805;.3494,-.171,-3.1982;.7014,3.9888,2.1774;-1.0547,-1.453,-.8649;-.5801,-.7018,-.4526;1.0823,-1.3352,2.1009;.8673,-2.1808,1.6917;-3.3064,1.4426,.0843;-3.4456,.4697,.149;-2.7918,1.57,-.736;-3.2811,-1.8235,2.9448;-4.0205,-1.363,3.3531;-2.4866,-1.3053,3.216;.7807,-3.4531,-.9848;.7144,-3.5098,-1.958;1.6022,-2.9326,-.8549;3.063,-1.9006,-.9338;2.678,-1.0902,-1.2865;3.3759,-1.642,-.0437;-3.5574,-1.2634,.2721;-3.4557,-1.4693,1.226;-2.6806,-1.4451,-.1189;.7318,-3.1992,-3.7935;1.6714,-3.0035,-3.8689;.3088,-2.321,-3.7572;-1.1207,-.3694,3.6531;-1.2541,.4393,3.1217;-.3629,-.7996,3.2198;3.7994,-1.0193,1.6073;3.816,-.0798,1.3956;2.8855,-1.1669,1.9215;-1.7867,1.974,-2.226;-1.5049,1.1545,-2.6529;-.9817,2.304,-1.8092;-1.3745,1.7331,1.8814;-1.05,2.655,1.9012;-.2044,1.0686,.8516;-2.1378,1.6988,1.2473; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3383 GEPOL Volume 2052.8124 GEPOL Surface-area 1496.6281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89686221 2076.47897952 -3544.37584174 -6192.02064739 2647.64480566 -0.15132401 -2926.65293506 1458.75607285 2.00626615 91.000035446068 91.000035446068 182.000070892137 -94.281457069788 -8.211464359326 -102.492921429113 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 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