Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7471,1.4156,2.6105;-.7782,1.289,2.591;-2.0935,.5184,2.5671;-2.6933,-1.1313,-.524;-.6935,-1.3782,.7535;-1.0899,-.987,-2.2003;2.0496,-2.2971,-.1945;1.2985,-2.1026,.4139;-1.7466,1.8201,-.1627;-.7884,1.9356,-.3104;2.8377,-2.1608,.3397;-1.8289,1.7874,.8115;-.0279,-1.6447,1.4176;.3277,-.8024,1.7567;-1.7859,-.8166,-.5893;-1.8319,.1647,-.4487;-.6016,-1.0274,-3.0496;-.3887,-1.9595,-3.1573;1.0416,1.8037,-.3581;1.3505,1.0711,-.9606;1.5932,2.5674,-.5537;1.7924,-.1853,-1.9165;.9705,-.4323,-2.3889;1.9414,-.936,-1.2997;.92,.8831,2.1636;1.0665,1.263,1.2659;1.7146,1.0685,2.6733; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.5894958355 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 3.022e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.035 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7471,1.4156,2.6105;-.7782,1.289,2.591;-2.0935,.5184,2.5671;-2.6933,-1.1313,-.524;-.6935,-1.3782,.7535;-1.0899,-.987,-2.2003;2.0496,-2.2971,-.1945;1.2985,-2.1026,.4139;-1.7466,1.8201,-.1627;-.7884,1.9356,-.3104;2.8377,-2.1608,.3397;-1.8289,1.7874,.8115;-.0279,-1.6447,1.4176;.3277,-.8024,1.7567;-1.7859,-.8166,-.5893;-1.8319,.1647,-.4487;-.6016,-1.0274,-3.0496;-.3887,-1.9595,-3.1573;1.0416,1.8037,-.3581;1.3505,1.0711,-.9606;1.5932,2.5674,-.5537;1.7924,-.1853,-1.9165;.9705,-.4323,-2.3889;1.9414,-.936,-1.2997;.92,.8831,2.1636;1.0665,1.263,1.2659;1.7146,1.0685,2.6733; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1949 GEPOL Volume 1040.6534 GEPOL Surface-area 830.0491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59326753 609.58949584 -1296.18276337 -2161.09787813 864.91511476 -0.07616066 -1368.87740962 682.28414209 2.00631573 44.999972532177 44.999972532177 89.999945064353 -45.102567933028 -4.024226115901 -49.126794048929 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3454 -530.3177 -530.2728 -530.0857 -530.0074 -529.9516 -529.9039 -529.8236 -529.7517 -30.5906 -30.3674 -30.1996 -30.1034 -29.9784 -29.9561 -29.5742 -29.5260 -29.3760 -16.3399 -16.1619 -16.0440 -15.8194 -15.7909 -15.7625 -15.7153 -15.6920 -15.5895 -13.3352 -13.1692 -12.9385 -12.4948 -12.3227 -12.0038 -11.8629 -11.7924 -11.3674 -10.2412 -10.1770 -10.1375 -9.9976 -9.8849 -9.8760 -9.8239 -9.7838 -9.7226 2.7193 4.0856 4.3128 4.5914 5.1002 5.3415 6.4486 6.6525 6.9800 7.8782 8.4668 8.6396 9.1492 9.2843 9.4296 9.6423 10.0442 10.2277 22.0511 22.3674 22.8049 23.0169 23.7306 23.7618 24.0903 24.3330 24.7024 24.8935 25.3553 25.6818 25.8827 26.1714 26.2979 26.6934 26.9538 27.6433 27.8289 28.0714 28.3787 28.6945 29.1169 29.3564 29.8557 30.3654 30.8598 31.2844 31.4741 31.8482 31.9588 32.2077 32.5417 33.1683 33.2440 33.4187 34.0451 34.4958 35.0064 35.6439 36.0603 37.2885 38.7860 39.3790 40.7224 46.9111 47.6264 47.8923 48.1256 48.2096 48.3148 48.3608 48.4006 48.4643 48.4916 48.5785 48.6102 48.6284 48.7091 48.8006 48.8653 48.8823 48.9403 49.0239 49.1535 49.1950 49.4419 49.4507 49.5726 50.1110 51.0109 51.1573 52.2617 52.8233 53.1483 53.6881 53.9915 54.4850 54.8612 55.5930 55.8421 67.7354 68.2447 68.9196 69.3076 69.5510 69.8340 70.2038 70.8432 71.1043 73.6057 74.1031 74.5457 74.6132 75.0773 75.4040 75.6020 75.7421 76.7097 687.8684 688.8280 689.5441 692.8091 693.9522 695.1297 695.8823 696.4972 696.7972 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910275 0.461413 0.455527 0.469395 0.454025 0.461317 -0.919118 0.456385 -0.938659 0.457056 0.456051 0.447885 -0.946612 0.453414 -0.897818 0.468440 -0.914368 0.456580 -0.905117 0.473806 0.469074 -0.953419 0.448935 0.450663 -0.900649 0.475091 0.470976 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5386 0.5445 0.5306 0.5460 0.5387 8.9191 0.5436 8.9387 0.5429 0.5439 0.5521 8.9466 0.5466 8.8978 0.5316 8.9144 0.5434 8.9051 0.5262 0.5309 8.9534 0.5511 0.5493 8.9006 0.5249 0.5290 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4614 0.4555 0.4694 0.4540 0.4613 -0.9191 0.4564 -0.9387 0.4571 0.4561 0.4479 -0.9466 0.4534 -0.8978 0.4684 -0.9144 0.4566 -0.9051 0.4738 0.4691 -0.9534 0.4489 0.4507 -0.9006 0.4751 0.4710 1.6298 0.8097 0.7792 0.7642 0.8170 0.8108 1.6178 0.8210 1.6100 0.8121 0.7761 0.8253 1.5964 0.8179 1.6916 0.8079 1.6244 0.7760 1.6819 0.8032 0.7648 1.5901 0.8252 0.8254 1.6844 0.7962 0.7642 1.6298 0.8097 0.7792 0.7642 0.8170 0.8108 1.6178 0.8210 1.6100 0.8121 0.7761 0.8253 1.5964 0.8179 1.6916 0.8079 1.6244 0.7760 1.6819 0.8032 0.7648 1.5901 0.8252 0.8254 1.6844 0.7962 0.7642 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 0.6820 0.7748 0.1421 0.1256 0.7629 0.6873 0.1295 0.1392 0.6701 0.6513 0.7774 0.1579 0.1687 0.6913 0.6844 0.1878 0.1208 0.6906 0.1231 0.6166 0.7768 0.1490 0.6057 0.7626 0.1519 0.1946 0.6779 0.6672 0.6378 0.7609 0 1 0 2 0 11 1 24 3 14 4 12 4 14 5 14 5 16 6 7 6 10 6 23 7 12 8 9 8 11 8 15 9 18 12 13 13 24 14 15 16 17 16 22 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010684031 -686.523847137973 0.93707 -0.02342 0.91366 -0.10643 0.16857 0.06214 1.23754 0.15742 1.39495 1.66869 4.24147 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7474,1.416,2.61;-.7785,1.2893,2.5909;-2.094,.5188,2.5675;-2.6933,-1.1315,-.5232;-.6929,-1.3794,.7523;-1.0882,-.9889,-2.1977;2.0537,-2.2988,-.1924;1.2963,-2.1079,.4098;-1.7457,1.8206,-.1629;-.7873,1.9348,-.3103;2.8368,-2.1449,.3445;-1.8284,1.7876,.8112;-.0267,-1.6445,1.4163;.3245,-.8015,1.7582;-1.7861,-.8163,-.5889;-1.8323,.1649,-.4468;-.6014,-1.0249,-3.0481;-.3944,-1.9575,-3.1642;1.0426,1.8028,-.3576;1.3473,1.072,-.9646;1.5946,2.5664,-.5529;1.7927,-.1868,-1.9156;.9722,-.435,-2.3899;1.9405,-.9367,-1.2975;.9193,.8844,2.1644;1.0695,1.2573,1.2643;1.7153,1.0663,2.6732; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.5928978997 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 3.022e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7474,1.416,2.61;-.7785,1.2893,2.5909;-2.094,.5188,2.5675;-2.6933,-1.1315,-.5232;-.6929,-1.3794,.7523;-1.0882,-.9889,-2.1977;2.0537,-2.2988,-.1924;1.2963,-2.1079,.4098;-1.7457,1.8206,-.1629;-.7873,1.9348,-.3103;2.8368,-2.1449,.3445;-1.8284,1.7876,.8112;-.0267,-1.6445,1.4163;.3245,-.8015,1.7582;-1.7861,-.8163,-.5889;-1.8323,.1649,-.4468;-.6014,-1.0249,-3.0481;-.3944,-1.9575,-3.1642;1.0426,1.8028,-.3576;1.3473,1.072,-.9646;1.5946,2.5664,-.5529;1.7927,-.1868,-1.9156;.9722,-.435,-2.3899;1.9405,-.9367,-1.2975;.9193,.8844,2.1644;1.0695,1.2573,1.2643;1.7153,1.0663,2.6732; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1950 GEPOL Volume 1040.7483 GEPOL Surface-area 829.9999 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59331074 609.59289790 -1296.18620864 -2161.10039684 864.91418820 -0.07620637 -1368.87664384 682.28333310 2.00631699 44.999973598509 44.999973598509 89.999947197019 -45.102375499708 -4.024226089789 -49.126601589497 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3476 -530.3152 -530.2727 -530.0855 -530.0114 -529.9548 -529.9034 -529.8248 -529.7526 -30.5905 -30.3677 -30.1994 -30.1021 -29.9778 -29.9562 -29.5739 -29.5257 -29.3755 -16.3390 -16.1628 -16.0449 -15.8210 -15.7931 -15.7631 -15.7114 -15.6898 -15.5888 -13.3354 -13.1669 -12.9384 -12.4946 -12.3209 -12.0104 -11.8654 -11.7903 -11.3680 -10.2374 -10.1787 -10.1400 -9.9976 -9.8852 -9.8764 -9.8238 -9.7829 -9.7211 2.7184 4.0873 4.3114 4.5901 5.0995 5.3420 6.4487 6.6530 6.9785 7.8822 8.4744 8.6363 9.1443 9.2780 9.4339 9.6426 10.0431 10.2254 22.0473 22.3680 22.8053 23.0194 23.7253 23.7647 24.0877 24.3322 24.7026 24.8941 25.3582 25.6820 25.8781 26.1701 26.2958 26.7002 26.9531 27.6376 27.8258 28.0695 28.3811 28.6946 29.1191 29.3620 29.8616 30.3528 30.8652 31.2836 31.4760 31.8450 31.9546 32.2152 32.5301 33.1622 33.2418 33.3972 34.0462 34.5041 35.0100 35.6454 36.0684 37.3030 38.7829 39.3713 40.7351 46.9116 47.6289 47.8924 48.1257 48.2115 48.3168 48.3609 48.4028 48.4640 48.4904 48.5748 48.6074 48.6266 48.7122 48.8010 48.8635 48.8835 48.9417 49.0193 49.1576 49.1960 49.4355 49.4492 49.5709 50.1113 51.0139 51.1524 52.2492 52.8211 53.1502 53.6794 53.9931 54.4828 54.8684 55.6000 55.8467 67.7425 68.2474 68.8847 69.3199 69.5438 69.8416 70.2047 70.8367 71.1128 73.5991 74.0944 74.5615 74.6449 75.1028 75.4055 75.5574 75.7367 76.6926 687.8684 688.8262 689.5377 692.8125 693.9562 695.1380 695.8737 696.4942 696.7985 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910313 0.461491 0.455549 0.469441 0.454093 0.461396 -0.919004 0.456416 -0.938679 0.457012 0.456042 0.447906 -0.946602 0.453282 -0.897791 0.468435 -0.914463 0.456602 -0.905078 0.473832 0.469099 -0.953490 0.449097 0.450444 -0.900723 0.475051 0.470955 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5385 0.5445 0.5306 0.5459 0.5386 8.9190 0.5436 8.9387 0.5430 0.5440 0.5521 8.9466 0.5467 8.8978 0.5316 8.9145 0.5434 8.9051 0.5262 0.5309 8.9535 0.5509 0.5496 8.9007 0.5249 0.5290 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4615 0.4555 0.4694 0.4541 0.4614 -0.9190 0.4564 -0.9387 0.4570 0.4560 0.4479 -0.9466 0.4533 -0.8978 0.4684 -0.9145 0.4566 -0.9051 0.4738 0.4691 -0.9535 0.4491 0.4504 -0.9007 0.4751 0.4710 1.6298 0.8097 0.7792 0.7642 0.8169 0.8107 1.6181 0.8209 1.6100 0.8122 0.7761 0.8253 1.5964 0.8181 1.6916 0.8079 1.6243 0.7760 1.6821 0.8031 0.7648 1.5899 0.8250 0.8257 1.6842 0.7962 0.7643 1.6298 0.8097 0.7792 0.7642 0.8169 0.8107 1.6181 0.8209 1.6100 0.8122 0.7761 0.8253 1.5964 0.8181 1.6916 0.8079 1.6243 0.7760 1.6821 0.8031 0.7648 1.5899 0.8250 0.8257 1.6842 0.7962 0.7643 -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 0.6820 0.7748 0.1421 0.1256 0.7629 0.6871 0.1296 0.1393 0.6698 0.6515 0.7773 0.1580 0.1685 0.6912 0.6844 0.1879 0.1209 0.6909 0.1230 0.6166 0.7768 0.1491 0.6057 0.7626 0.1520 0.1946 0.6777 0.6673 0.6378 0.7609 0 1 0 2 0 11 1 24 3 14 4 12 4 14 5 14 5 16 6 7 6 10 6 23 7 12 8 9 8 11 8 15 9 18 12 13 13 24 14 15 16 17 16 22 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010685415 -686.523885865346 0.92015 -0.02456 0.89559 -0.10850 0.16878 0.06028 1.22717 0.15698 1.38415 1.64972 4.19326 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7472,1.416,2.6101;-.7784,1.2885,2.5908;-2.0946,.5192,2.5675;-2.6933,-1.1315,-.5231;-.6934,-1.379,.7512;-1.0891,-.9872,-2.1987;2.0535,-2.2976,-.1907;1.2991,-2.1047,.4143;-1.7455,1.8202,-.1628;-.7871,1.9346,-.3105;2.8386,-2.1422,.3428;-1.8279,1.7877,.8114;-.0284,-1.6454,1.4159;.3253,-.803,1.7569;-1.7861,-.8165,-.5894;-1.832,.1648,-.448;-.6019,-1.025,-3.0489;-.3959,-1.9578,-3.1639;1.0425,1.8018,-.3583;1.3518,1.0688,-.9603;1.5948,2.5652,-.5535;1.792,-.1876,-1.9166;.97,-.4344,-2.389;1.9403,-.9381,-1.2993;.9195,.8828,2.1638;1.0668,1.2618,1.2658;1.7154,1.065,2.6726; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.6236711434 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 3.022e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7472,1.416,2.6101;-.7784,1.2885,2.5908;-2.0946,.5192,2.5675;-2.6933,-1.1315,-.5231;-.6934,-1.379,.7512;-1.0891,-.9872,-2.1987;2.0535,-2.2976,-.1907;1.2991,-2.1047,.4143;-1.7455,1.8202,-.1628;-.7871,1.9346,-.3105;2.8386,-2.1422,.3428;-1.8279,1.7877,.8114;-.0284,-1.6454,1.4159;.3253,-.803,1.7569;-1.7861,-.8165,-.5894;-1.832,.1648,-.448;-.6019,-1.025,-3.0489;-.3959,-1.9578,-3.1639;1.0425,1.8018,-.3583;1.3518,1.0688,-.9603;1.5948,2.5652,-.5535;1.792,-.1876,-1.9166;.97,-.4344,-2.389;1.9403,-.9381,-1.2993;.9195,.8828,2.1638;1.0668,1.2618,1.2658;1.7154,1.065,2.6726; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1948 GEPOL Volume 1040.7339 GEPOL Surface-area 830.0375 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59331416 609.62367114 -1296.21698530 -2161.16095612 864.94397081 -0.07629172 -1368.87735986 682.28404570 2.00631594 44.999971963154 44.999971963154 89.999943926307 -45.102472888611 -4.024247887780 -49.126720776391 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3478 -530.3170 -530.2723 -530.0856 -530.0121 -529.9561 -529.9036 -529.8218 -529.7510 -30.5909 -30.3683 -30.1998 -30.1032 -29.9787 -29.9566 -29.5740 -29.5253 -29.3754 -16.3398 -16.1636 -16.0448 -15.8205 -15.7924 -15.7612 -15.7135 -15.6917 -15.5882 -13.3351 -13.1676 -12.9390 -12.4940 -12.3209 -12.0116 -11.8636 -11.7921 -11.3685 -10.2411 -10.1784 -10.1372 -9.9979 -9.8848 -9.8766 -9.8237 -9.7829 -9.7214 2.7190 4.0874 4.3117 4.5906 5.0999 5.3420 6.4497 6.6536 6.9803 7.8808 8.4719 8.6370 9.1494 9.2822 9.4349 9.6420 10.0448 10.2274 22.0474 22.3655 22.8048 23.0201 23.7258 23.7636 24.0919 24.3343 24.7018 24.8939 25.3603 25.6813 25.8788 26.1705 26.2983 26.6958 26.9524 27.6384 27.8273 28.0705 28.3840 28.6964 29.1197 29.3588 29.8562 30.3657 30.8644 31.2825 31.4747 31.8513 31.9580 32.2097 32.5351 33.1639 33.2459 33.4068 34.0445 34.4990 35.0060 35.6507 36.0678 37.2909 38.7848 39.3782 40.7332 46.9114 47.6281 47.8925 48.1255 48.2103 48.3163 48.3605 48.4017 48.4643 48.4911 48.5776 48.6096 48.6293 48.7084 48.7997 48.8654 48.8826 48.9410 49.0241 49.1524 49.1966 49.4385 49.4485 49.5712 50.1122 51.0171 51.1492 52.2509 52.8278 53.1487 53.6841 53.9872 54.4851 54.8630 55.5966 55.8467 67.7420 68.2486 68.9032 69.3180 69.5463 69.8396 70.2041 70.8487 71.1216 73.6054 74.1000 74.5506 74.6226 75.0908 75.4073 75.5908 75.7362 76.7114 687.8709 688.8274 689.5449 692.8129 693.9572 695.1321 695.8817 696.5003 696.8034 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910291 0.461492 0.455549 0.469454 0.454075 0.461410 -0.919016 0.456434 -0.938697 0.457043 0.455994 0.447904 -0.946644 0.453299 -0.897769 0.468456 -0.914443 0.456621 -0.905112 0.473794 0.469091 -0.953499 0.449080 0.450450 -0.900704 0.475067 0.470964 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5385 0.5445 0.5305 0.5459 0.5386 8.9190 0.5436 8.9387 0.5430 0.5440 0.5521 8.9466 0.5467 8.8978 0.5315 8.9144 0.5434 8.9051 0.5262 0.5309 8.9535 0.5509 0.5496 8.9007 0.5249 0.5290 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4615 0.4555 0.4695 0.4541 0.4614 -0.9190 0.4564 -0.9387 0.4570 0.4560 0.4479 -0.9466 0.4533 -0.8978 0.4685 -0.9144 0.4566 -0.9051 0.4738 0.4691 -0.9535 0.4491 0.4504 -0.9007 0.4751 0.4710 1.6298 0.8097 0.7792 0.7642 0.8170 0.8107 1.6181 0.8209 1.6100 0.8122 0.7761 0.8253 1.5964 0.8181 1.6917 0.8078 1.6243 0.7760 1.6820 0.8032 0.7648 1.5899 0.8251 0.8256 1.6842 0.7962 0.7642 1.6298 0.8097 0.7792 0.7642 0.8170 0.8107 1.6181 0.8209 1.6100 0.8122 0.7761 0.8253 1.5964 0.8181 1.6917 0.8078 1.6243 0.7760 1.6820 0.8032 0.7648 1.5899 0.8251 0.8256 1.6842 0.7962 0.7642 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 0.6820 0.7748 0.1422 0.1256 0.7629 0.6871 0.1297 0.1393 0.6698 0.6514 0.7774 0.1580 0.1686 0.6912 0.6844 0.1879 0.1209 0.6908 0.1230 0.6165 0.7768 0.1492 0.6057 0.7626 0.1519 0.1947 0.6776 0.6673 0.6378 0.7609 0 1 0 2 0 11 1 24 3 14 4 12 4 14 5 14 5 16 6 7 6 10 6 23 7 12 8 9 8 11 8 15 9 18 12 13 13 24 14 15 16 17 16 22 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010686411 -686.523878131732 0.92688 -0.02499 0.90189 -0.09960 0.16900 0.06940 1.23261 0.15690 1.38951 1.65800 4.21429 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7475,1.4162,2.61;-.7786,1.2897,2.5906;-2.0941,.5191,2.5676;-2.6935,-1.1313,-.5232;-.6943,-1.3793,.7511;-1.0902,-.9866,-2.199;2.0555,-2.2945,-.1892;1.3,-2.1029,.4149;-1.7447,1.8201,-.1627;-.7861,1.9346,-.3095;2.8392,-2.1394,.3462;-1.8279,1.7876,.8114;-.0288,-1.6461,1.4153;.3254,-.8039,1.7562;-1.7861,-.8167,-.5893;-1.8317,.1648,-.4487;-.6032,-1.0244,-3.0494;-.3972,-1.957,-3.1649;1.0436,1.8003,-.3576;1.3492,1.0691,-.9635;1.5959,2.5638,-.5525;1.7913,-.1879,-1.9177;.9699,-.4369,-2.3901;1.9406,-.9369,-1.299;.9189,.8828,2.1645;1.0683,1.2579,1.2652;1.7149,1.0643,2.6733; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.6474204612 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 3.019e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7475,1.4162,2.61;-.7786,1.2897,2.5906;-2.0941,.5191,2.5676;-2.6935,-1.1313,-.5232;-.6943,-1.3793,.7511;-1.0902,-.9866,-2.199;2.0555,-2.2945,-.1892;1.3,-2.1029,.4149;-1.7447,1.8201,-.1627;-.7861,1.9346,-.3095;2.8392,-2.1394,.3462;-1.8279,1.7876,.8114;-.0288,-1.6461,1.4153;.3254,-.8039,1.7562;-1.7861,-.8167,-.5893;-1.8317,.1648,-.4487;-.6032,-1.0244,-3.0494;-.3972,-1.957,-3.1649;1.0436,1.8003,-.3576;1.3492,1.0691,-.9635;1.5959,2.5638,-.5525;1.7913,-.1879,-1.9177;.9699,-.4369,-2.3901;1.9406,-.9369,-1.299;.9189,.8828,2.1645;1.0683,1.2579,1.2652;1.7149,1.0643,2.6733; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1948 GEPOL Volume 1040.6732 GEPOL Surface-area 829.9437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59333991 609.64742046 -1296.24076037 -2161.20811705 864.96735668 -0.07625452 -1368.87833612 682.28499621 2.00631458 44.999972393413 44.999972393413 89.999944786827 -45.102556592785 -4.024271730376 -49.126828323160 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3488 -530.3133 -530.2720 -530.0859 -530.0112 -529.9572 -529.9032 -529.8251 -529.7517 -30.5907 -30.3682 -30.1999 -30.1042 -29.9786 -29.9566 -29.5740 -29.5261 -29.3754 -16.3381 -16.1647 -16.0456 -15.8208 -15.7920 -15.7609 -15.7152 -15.6916 -15.5892 -13.3349 -13.1673 -12.9396 -12.4945 -12.3213 -12.0117 -11.8650 -11.7907 -11.3681 -10.2381 -10.1789 -10.1385 -9.9977 -9.8854 -9.8771 -9.8235 -9.7833 -9.7222 2.7192 4.0883 4.3122 4.5912 5.1003 5.3423 6.4490 6.6545 6.9808 7.8824 8.4734 8.6380 9.1495 9.2829 9.4340 9.6445 10.0466 10.2292 22.0463 22.3626 22.8041 23.0216 23.7270 23.7659 24.0892 24.3351 24.7004 24.8963 25.3591 25.6818 25.8784 26.1696 26.2971 26.6982 26.9510 27.6363 27.8267 28.0724 28.3878 28.6955 29.1176 29.3600 29.8594 30.3588 30.8623 31.2851 31.4778 31.8537 31.9600 32.2115 32.5335 33.1663 33.2475 33.4079 34.0483 34.4980 35.0071 35.6506 36.0692 37.2995 38.7825 39.3749 40.7395 46.9136 47.6283 47.8932 48.1252 48.2107 48.3165 48.3589 48.4022 48.4637 48.4914 48.5766 48.6080 48.6278 48.7103 48.8006 48.8640 48.8833 48.9402 49.0231 49.1558 49.1957 49.4393 49.4489 49.5705 50.1129 51.0131 51.1515 52.2518 52.8234 53.1491 53.6818 53.9848 54.4838 54.8638 55.5931 55.8513 67.7395 68.2506 68.9084 69.3176 69.5501 69.8423 70.2050 70.8471 71.1266 73.6055 74.1066 74.5591 74.6225 75.0871 75.4088 75.5963 75.7420 76.7137 687.8726 688.8264 689.5450 692.8145 693.9602 695.1358 695.8825 696.5006 696.8071 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910303 0.461467 0.455563 0.469474 0.454102 0.461435 -0.918992 0.456382 -0.938697 0.457052 0.455994 0.447901 -0.946628 0.453295 -0.897763 0.468486 -0.914440 0.456629 -0.905125 0.473786 0.469084 -0.953558 0.449089 0.450484 -0.900720 0.475068 0.470936 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5385 0.5444 0.5305 0.5459 0.5386 8.9190 0.5436 8.9387 0.5429 0.5440 0.5521 8.9466 0.5467 8.8978 0.5315 8.9144 0.5434 8.9051 0.5262 0.5309 8.9536 0.5509 0.5495 8.9007 0.5249 0.5291 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4615 0.4556 0.4695 0.4541 0.4614 -0.9190 0.4564 -0.9387 0.4571 0.4560 0.4479 -0.9466 0.4533 -0.8978 0.4685 -0.9144 0.4566 -0.9051 0.4738 0.4691 -0.9536 0.4491 0.4505 -0.9007 0.4751 0.4709 1.6298 0.8097 0.7792 0.7641 0.8170 0.8107 1.6181 0.8210 1.6100 0.8121 0.7761 0.8253 1.5964 0.8180 1.6917 0.8078 1.6243 0.7759 1.6819 0.8032 0.7648 1.5899 0.8251 0.8256 1.6842 0.7962 0.7643 1.6298 0.8097 0.7792 0.7641 0.8170 0.8107 1.6181 0.8210 1.6100 0.8121 0.7761 0.8253 1.5964 0.8180 1.6917 0.8078 1.6243 0.7759 1.6819 0.8032 0.7648 1.5899 0.8251 0.8256 1.6842 0.7962 0.7643 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 0.6819 0.7748 0.1422 0.1256 0.7629 0.6870 0.1297 0.1393 0.6697 0.6514 0.7774 0.1580 0.1686 0.6912 0.6844 0.1879 0.1209 0.6909 0.1229 0.6165 0.7768 0.1493 0.6056 0.7626 0.1519 0.1948 0.6775 0.6672 0.6378 0.7609 0 1 0 2 0 11 1 24 3 14 4 12 4 14 5 14 5 16 6 7 6 10 6 23 7 12 8 9 8 11 8 15 9 18 12 13 13 24 14 15 16 17 16 22 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010687233 -686.523898122079 0.92554 -0.02581 0.89973 -0.10249 0.16797 0.06548 1.23038 0.15628 1.38666 1.65428 4.20485 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7475,1.4162,2.61;-.7786,1.2897,2.5906;-2.0941,.5191,2.5676;-2.6935,-1.1313,-.5232;-.6943,-1.3793,.7511;-1.0902,-.9866,-2.199;2.0555,-2.2945,-.1892;1.3,-2.1029,.4149;-1.7447,1.8201,-.1627;-.7861,1.9346,-.3095;2.8392,-2.1394,.3462;-1.8279,1.7876,.8114;-.0288,-1.6461,1.4153;.3254,-.8039,1.7562;-1.7861,-.8167,-.5893;-1.8317,.1648,-.4487;-.6032,-1.0244,-3.0494;-.3972,-1.957,-3.1649;1.0436,1.8003,-.3576;1.3492,1.0691,-.9635;1.5959,2.5638,-.5525;1.7913,-.1879,-1.9177;.9699,-.4369,-2.3901;1.9406,-.9369,-1.299;.9189,.8828,2.1645;1.0683,1.2579,1.2652;1.7149,1.0643,2.6733; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.6474204612 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 3.019e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.7475,1.4162,2.61;-.7786,1.2897,2.5906;-2.0941,.5191,2.5676;-2.6935,-1.1313,-.5232;-.6943,-1.3793,.7511;-1.0902,-.9866,-2.199;2.0555,-2.2945,-.1892;1.3,-2.1029,.4149;-1.7447,1.8201,-.1627;-.7861,1.9346,-.3095;2.8392,-2.1394,.3462;-1.8279,1.7876,.8114;-.0288,-1.6461,1.4153;.3254,-.8039,1.7562;-1.7861,-.8167,-.5893;-1.8317,.1648,-.4487;-.6032,-1.0244,-3.0494;-.3972,-1.957,-3.1649;1.0436,1.8003,-.3576;1.3492,1.0691,-.9635;1.5959,2.5638,-.5525;1.7913,-.1879,-1.9177;.9699,-.4369,-2.3901;1.9406,-.9369,-1.299;.9189,.8828,2.1645;1.0683,1.2579,1.2652;1.7149,1.0643,2.6733; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1948 GEPOL Volume 1040.6732 GEPOL Surface-area 829.9437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59332829 609.64742046 -1296.24074875 -2161.20791728 864.96716853 -0.07626062 -1368.87805241 682.28472412 2.00631497 44.999972397281 44.999972397281 89.999944794563 -45.102581091626 -4.024273259008 -49.126854350634 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3485 -530.3164 -530.2716 -530.0852 -530.0120 -529.9532 -529.9034 -529.8232 -529.7508 -30.5909 -30.3685 -30.1997 -30.1035 -29.9785 -29.9567 -29.5739 -29.5257 -29.3750 -16.3388 -16.1647 -16.0456 -15.8209 -15.7918 -15.7602 -15.7147 -15.6915 -15.5890 -13.3351 -13.1672 -12.9395 -12.4942 -12.3213 -12.0111 -11.8649 -11.7906 -11.3680 -10.2388 -10.1788 -10.1385 -9.9976 -9.8845 -9.8770 -9.8234 -9.7828 -9.7214 2.7192 4.0882 4.3122 4.5914 5.1003 5.3422 6.4491 6.6546 6.9809 7.8821 8.4733 8.6381 9.1494 9.2832 9.4342 9.6445 10.0468 10.2294 22.0463 22.3628 22.8041 23.0215 23.7270 23.7660 24.0893 24.3352 24.7006 24.8964 25.3595 25.6818 25.8788 26.1696 26.2972 26.6982 26.9510 27.6366 27.8268 28.0726 28.3882 28.6955 29.1177 29.3602 29.8592 30.3589 30.8624 31.2852 31.4779 31.8537 31.9604 32.2113 32.5338 33.1665 33.2477 33.4082 34.0483 34.4981 35.0069 35.6507 36.0692 37.2995 38.7825 39.3750 40.7397 46.9137 47.6283 47.8933 48.1252 48.2109 48.3164 48.3595 48.4018 48.4637 48.4915 48.5767 48.6082 48.6281 48.7100 48.8006 48.8641 48.8837 48.9404 49.0234 49.1559 49.1960 49.4395 49.4490 49.5711 50.1129 51.0132 51.1516 52.2520 52.8234 53.1490 53.6819 53.9848 54.4842 54.8639 55.5930 55.8513 67.7395 68.2507 68.9091 69.3177 69.5499 69.8424 70.2051 70.8472 71.1268 73.6052 74.1065 74.5588 74.6228 75.0874 75.4089 75.5968 75.7422 76.7138 687.8723 688.8263 689.5467 692.8149 693.9606 695.1350 695.8837 696.5011 696.8078 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910300 0.461469 0.455558 0.469483 0.454121 0.461439 -0.918979 0.456378 -0.938706 0.457041 0.455965 0.447911 -0.946618 0.453272 -0.897770 0.468504 -0.914445 0.456646 -0.905132 0.473791 0.469078 -0.953580 0.449069 0.450522 -0.900728 0.475074 0.470935 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5385 0.5444 0.5305 0.5459 0.5386 8.9190 0.5436 8.9387 0.5430 0.5440 0.5521 8.9466 0.5467 8.8978 0.5315 8.9144 0.5434 8.9051 0.5262 0.5309 8.9536 0.5509 0.5495 8.9007 0.5249 0.5291 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4615 0.4556 0.4695 0.4541 0.4614 -0.9190 0.4564 -0.9387 0.4570 0.4560 0.4479 -0.9466 0.4533 -0.8978 0.4685 -0.9144 0.4566 -0.9051 0.4738 0.4691 -0.9536 0.4491 0.4505 -0.9007 0.4751 0.4709 1.6298 0.8097 0.7792 0.7641 0.8169 0.8106 1.6181 0.8210 1.6100 0.8122 0.7761 0.8253 1.5964 0.8181 1.6917 0.8078 1.6244 0.7759 1.6819 0.8032 0.7648 1.5899 0.8251 0.8256 1.6842 0.7962 0.7643 1.6298 0.8097 0.7792 0.7641 0.8169 0.8106 1.6181 0.8210 1.6100 0.8122 0.7761 0.8253 1.5964 0.8181 1.6917 0.8078 1.6244 0.7759 1.6819 0.8032 0.7648 1.5899 0.8251 0.8256 1.6842 0.7962 0.7643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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