Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6644,2.7546,-.3845;-1.6355,3.4442,.5357;-.0595,3.8999,1.8781;3.6157,-.8929,.1448;4.5694,-1.0189,.1485;2.8294,.2281,-2.2005;3.0716,1.1514,-2.0756;3.4033,-.4992,-.7335;1.8755,.2152,-2.0051;-2.471,2.9631,.3096;-3.1753,3.6163,.3556;-.1912,4.1794,.9661;.4989,3.689,.4584;-2.4019,1.09,-1.7546;-2.4413,1.8209,-1.1086;-2.8235,.342,-1.2894;-1.8962,-3.1595,-.3076;-1.2622,-2.9512,-1.0213;-1.3455,-3.1087,.4948;-2.6016,.7068,1.9137;-2.604,1.5552,1.4286;-2.9641,.0691,1.2705;-3.4087,-.9689,-.1703;-4.3284,-1.2425,-.2419;-2.8705,-1.7993,-.2251;2.0579,-3.2033,-.0638;2.6501,-2.4338,.0429;1.5108,-2.9871,-.8407;.1186,.2595,-1.2713;-.7783,.5923,-1.5261;.0812,.1558,-.2918;.0661,-2.7486,1.6736;.2237,-3.1814,2.5189;.8467,-2.9652,1.1039;-.0166,-.0178,1.4609;.0124,-.9854,1.6116;-.9323,.2657,1.6941;.174,-2.3684,-1.9895;.1504,-1.4041,-1.7894;.2094,-2.4387,-2.9488;2.4749,1.1678,1.6884;2.9746,.4753,1.2171;1.1109,2.1119,-.8487;1.5777,.788,1.7605;2.0422,2.2314,.3601; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.0974394572 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 3.094e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.038 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6644,2.7546,-.3845;-1.6355,3.4442,.5357;-.0595,3.8999,1.8781;3.6157,-.8929,.1448;4.5694,-1.0189,.1485;2.8294,.2281,-2.2005;3.0716,1.1514,-2.0756;3.4033,-.4992,-.7335;1.8755,.2152,-2.0051;-2.471,2.9631,.3096;-3.1753,3.6163,.3556;-.1912,4.1794,.9661;.4989,3.689,.4584;-2.4019,1.09,-1.7546;-2.4413,1.8209,-1.1086;-2.8235,.342,-1.2894;-1.8962,-3.1595,-.3076;-1.2622,-2.9512,-1.0213;-1.3455,-3.1087,.4948;-2.6016,.7068,1.9137;-2.604,1.5552,1.4286;-2.9641,.0691,1.2705;-3.4087,-.9689,-.1703;-4.3284,-1.2425,-.2419;-2.8705,-1.7993,-.2251;2.0579,-3.2033,-.0638;2.6501,-2.4338,.0429;1.5108,-2.9871,-.8407;.1186,.2595,-1.2713;-.7783,.5923,-1.5261;.0812,.1558,-.2918;.0661,-2.7486,1.6736;.2237,-3.1814,2.5189;.8467,-2.9652,1.1039;-.0166,-.0178,1.4609;.0124,-.9854,1.6116;-.9323,.2657,1.6941;.174,-2.3684,-1.9895;.1504,-1.4041,-1.7894;.2094,-2.4387,-2.9488;2.4749,1.1678,1.6884;2.9746,.4753,1.2171;1.1109,2.1119,-.8487;1.5777,.788,1.7605;2.0422,2.2314,.3601; 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 3209 GEPOL Volume 1718.3656 GEPOL Surface-area 1316.6761 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34642471 1467.09743946 -2611.44386417 -4503.48186187 1892.03799770 -0.09644835 -2281.41860284 1137.07217813 2.00639735 75.000053896373 75.000053896373 150.000107792745 -75.159717917691 -6.713857371822 -81.873575289512 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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0.462687 -0.944270 0.455076 0.453845 -0.936462 0.455954 0.455203 -0.946958 0.454037 0.452105 -0.903575 0.466334 0.470790 -0.940285 0.455844 0.453590 -0.936309 0.463537 0.461382 -0.899915 0.469238 0.467735 -0.940744 0.463489 0.457967 -0.898342 0.473108 0.469092 -0.943574 0.449498 0.445385 0.455044 0.451220 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 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 H 8.9263 0.5278 0.5409 8.8935 0.5306 8.8996 0.5410 0.5315 0.5300 8.9020 0.5327 8.9157 0.5373 8.9443 0.5449 0.5462 8.9365 0.5440 0.5448 8.9470 0.5460 0.5479 8.9036 0.5337 0.5292 8.9403 0.5442 0.5464 8.9363 0.5365 0.5386 8.8999 0.5308 0.5323 8.9407 0.5365 0.5420 8.8983 0.5269 0.5309 8.9436 0.5505 0.5546 0.5450 0.5488 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 1.0000 -0.9263 0.4722 0.4591 -0.8935 0.4694 -0.8996 0.4590 0.4685 0.4700 -0.9020 0.4673 -0.9157 0.4627 -0.9443 0.4551 0.4538 -0.9365 0.4560 0.4552 -0.9470 0.4540 0.4521 -0.9036 0.4663 0.4708 -0.9403 0.4558 0.4536 -0.9363 0.4635 0.4614 -0.8999 0.4692 0.4677 -0.9407 0.4635 0.4580 -0.8983 0.4731 0.4691 -0.9436 0.4495 0.4454 0.4550 0.4512 1.6224 0.8033 0.7737 1.6944 0.7645 1.6526 0.7816 0.8045 0.7953 1.6829 0.7661 1.6300 0.8138 1.6042 0.8158 0.8174 1.6128 0.8142 0.8131 1.5981 0.8173 0.8186 1.6792 0.7669 0.8056 1.6050 0.8163 0.8145 1.6630 0.8160 0.8139 1.6851 0.7652 0.8068 1.6425 0.8088 0.8211 1.6866 0.7990 0.7656 1.6009 0.8207 0.8156 0.8153 0.8269 1.6224 0.8033 0.7737 1.6944 0.7645 1.6526 0.7816 0.8045 0.7953 1.6829 0.7661 1.6300 0.8138 1.6042 0.8158 0.8174 1.6128 0.8142 0.8131 1.5981 0.8173 0.8186 1.6792 0.7669 0.8056 1.6050 0.8163 0.8145 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38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021070401 -1144.220033513030 -0.36548 0.14375 -0.22173 -0.47603 -0.19872 -0.67474 -0.08000 -0.20751 -0.28751 0.76623 1.94759 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6671,2.762,-.3783;-1.6363,3.4441,.5347;-.0613,3.9065,1.8777;3.615,-.8931,.1464;4.5692,-1.0195,.1458;2.8249,.2223,-2.1996;3.0753,1.1446,-2.0793;3.4002,-.4986,-.7311;1.8721,.2182,-2.0022;-2.4722,2.9629,.3089;-3.1769,3.6161,.3569;-.1933,4.1813,.9647;.4999,3.6926,.4602;-2.3977,1.0885,-1.7534;-2.4427,1.8206,-1.1089;-2.8249,.3426,-1.2888;-1.8958,-3.1612,-.3086;-1.2632,-2.9517,-1.0226;-1.3432,-3.111,.4924;-2.5968,.7063,1.9122;-2.6053,1.5553,1.4276;-2.9657,.0702,1.2701;-3.4073,-.9694,-.1689;-4.3267,-1.2427,-.242;-2.8687,-1.8,-.2247;2.0559,-3.2018,-.0639;2.6496,-2.4325,.0386;1.51,-2.9863,-.842;.1183,.2545,-1.2704;-.7775,.5903,-1.5236;.0827,.1531,-.2907;.0655,-2.7483,1.6739;.2229,-3.1798,2.5195;.8456,-2.966,1.1037;-.0151,-.019,1.459;.0132,-.9866,1.6125;-.9301,.2657,1.6921;.1724,-2.3705,-1.9905;.1501,-1.4063,-1.7911;.2085,-2.4405,-2.9496;2.4743,1.1677,1.6889;2.9735,.4753,1.2172;1.1155,2.1205,-.8472;1.5769,.7883,1.7605;2.0442,2.2334,.3624; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.2764095641 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 3.091e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6671,2.762,-.3783;-1.6363,3.4441,.5347;-.0613,3.9065,1.8777;3.615,-.8931,.1464;4.5692,-1.0195,.1458;2.8249,.2223,-2.1996;3.0753,1.1446,-2.0793;3.4002,-.4986,-.7311;1.8721,.2182,-2.0022;-2.4722,2.9629,.3089;-3.1769,3.6161,.3569;-.1933,4.1813,.9647;.4999,3.6926,.4602;-2.3977,1.0885,-1.7534;-2.4427,1.8206,-1.1089;-2.8249,.3426,-1.2888;-1.8958,-3.1612,-.3086;-1.2632,-2.9517,-1.0226;-1.3432,-3.111,.4924;-2.5968,.7063,1.9122;-2.6053,1.5553,1.4276;-2.9657,.0702,1.2701;-3.4073,-.9694,-.1689;-4.3267,-1.2427,-.242;-2.8687,-1.8,-.2247;2.0559,-3.2018,-.0639;2.6496,-2.4325,.0386;1.51,-2.9863,-.842;.1183,.2545,-1.2704;-.7775,.5903,-1.5236;.0827,.1531,-.2907;.0655,-2.7483,1.6739;.2229,-3.1798,2.5195;.8456,-2.966,1.1037;-.0151,-.019,1.459;.0132,-.9866,1.6125;-.9301,.2657,1.6921;.1724,-2.3705,-1.9905;.1501,-1.4063,-1.7911;.2085,-2.4405,-2.9496;2.4743,1.1677,1.6889;2.9735,.4753,1.2172;1.1155,2.1205,-.8472;1.5769,.7883,1.7605;2.0442,2.2334,.3624; 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 3209 GEPOL Volume 1717.9403 GEPOL Surface-area 1316.4442 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34644062 1467.27640956 -2611.62285019 -4503.87593734 1892.25308715 -0.09636199 -2281.42207267 1137.07563205 2.00639431 75.000056716258 75.000056716258 150.000113432517 -75.160293620735 -6.714043274969 -81.874336895703 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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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 1.0000 -0.9258 0.4723 0.4590 -0.8935 0.4694 -0.8999 0.4592 0.4685 0.4702 -0.9020 0.4673 -0.9160 0.4629 -0.9441 0.4551 0.4538 -0.9365 0.4560 0.4551 -0.9469 0.4540 0.4522 -0.9035 0.4663 0.4708 -0.9403 0.4558 0.4536 -0.9369 0.4636 0.4614 -0.8999 0.4692 0.4679 -0.9410 0.4635 0.4581 -0.8984 0.4731 0.4690 -0.9437 0.4495 0.4452 0.4551 0.4514 1.6228 0.8032 0.7738 1.6945 0.7646 1.6524 0.7811 0.8045 0.7954 1.6829 0.7661 1.6297 0.8136 1.6046 0.8156 0.8172 1.6128 0.8142 0.8132 1.5984 0.8173 0.8185 1.6793 0.7669 0.8057 1.6050 0.8164 0.8145 1.6619 0.8160 0.8140 1.6852 0.7652 0.8066 1.6424 0.8087 0.8210 1.6865 0.7990 0.7656 1.6008 0.8207 0.8153 0.8153 0.8268 1.6228 0.8032 0.7738 1.6945 0.7646 1.6524 0.7811 0.8045 0.7954 1.6829 0.7661 1.6297 0.8136 1.6046 0.8156 0.8172 1.6128 0.8142 0.8132 1.5984 0.8173 0.8185 1.6793 0.7669 0.8057 1.6050 0.8164 0.8145 1.6619 0.8160 0.8140 1.6852 0.7652 0.8066 1.6424 0.8087 0.8210 1.6865 0.7990 0.7656 1.6008 0.8207 0.8153 0.8153 0.8268 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1675 0.7310 0.6592 0.6242 0.1767 0.7736 0.7635 0.6383 0.1311 0.1237 0.7639 0.1619 0.6933 0.7644 0.1237 0.1310 0.6465 0.6902 0.6883 0.1800 0.1267 0.6886 0.6982 0.1802 0.1266 0.1159 0.6858 0.6920 0.1758 0.1247 0.7652 0.6229 0.6853 0.6967 0.1788 0.1178 0.6332 0.6470 0.1513 0.1575 0.7626 0.6253 0.1438 0.6611 0.6425 0.1232 0.6390 0.7634 0.6975 0.6905 0.1667 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021070944 -1144.220063192362 -0.36932 0.14328 -0.22604 -0.45659 -0.19673 -0.65332 -0.09348 -0.20646 -0.29993 0.75358 1.91544 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6742,2.7772,-.3674;-1.6393,3.4462,.5338;-.0659,3.919,1.8756;3.6122,-.8935,.1476;4.5668,-1.0201,.1417;2.8171,.2133,-2.1986;3.0744,1.1348,-2.0839;3.394,-.5032,-.7313;1.8657,.2154,-1.9954;-2.4749,2.9633,.308;-3.181,3.6153,.3582;-.198,4.1877,.9612;.499,3.7008,.4602;-2.3921,1.0874,-1.753;-2.4374,1.8181,-1.1065;-2.8182,.3412,-1.2867;-1.8957,-3.1641,-.3112;-1.2633,-2.9555,-1.0251;-1.3419,-3.1142,.4889;-2.5912,.7064,1.9115;-2.5995,1.5543,1.4246;-2.9581,.0702,1.2672;-3.4041,-.9697,-.1672;-4.3236,-1.2421,-.2407;-2.8657,-1.8009,-.2233;2.0529,-3.2007,-.0658;2.6448,-2.4294,.037;1.5078,-2.9825,-.844;.119,.2471,-1.2692;-.777,.5833,-1.5216;.0844,.1459,-.2892;.0643,-2.7485,1.6724;.2213,-3.1774,2.519;.8456,-2.9644,1.1027;-.0132,-.0214,1.4562;.0148,-.9894,1.6115;-.9282,.2638,1.6887;.1698,-2.3743,-1.9932;.1461,-1.4101,-1.7934;.2059,-2.4428,-2.9522;2.4728,1.1672,1.6891;2.9721,.4753,1.2168;1.1241,2.1354,-.838;1.5754,.7875,1.7593;2.0459,2.2465,.3741; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.4090456863 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 3.086e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6742,2.7772,-.3674;-1.6393,3.4462,.5338;-.0659,3.919,1.8756;3.6122,-.8935,.1476;4.5668,-1.0201,.1417;2.8171,.2133,-2.1986;3.0744,1.1348,-2.0839;3.394,-.5032,-.7313;1.8657,.2154,-1.9954;-2.4749,2.9633,.308;-3.181,3.6153,.3582;-.198,4.1877,.9612;.499,3.7008,.4602;-2.3921,1.0874,-1.753;-2.4374,1.8181,-1.1065;-2.8182,.3412,-1.2867;-1.8957,-3.1641,-.3112;-1.2633,-2.9555,-1.0251;-1.3419,-3.1142,.4889;-2.5912,.7064,1.9115;-2.5995,1.5543,1.4246;-2.9581,.0702,1.2672;-3.4041,-.9697,-.1672;-4.3236,-1.2421,-.2407;-2.8657,-1.8009,-.2233;2.0529,-3.2007,-.0658;2.6448,-2.4294,.037;1.5078,-2.9825,-.844;.119,.2471,-1.2692;-.777,.5833,-1.5216;.0844,.1459,-.2892;.0643,-2.7485,1.6724;.2213,-3.1774,2.519;.8456,-2.9644,1.1027;-.0132,-.0214,1.4562;.0148,-.9894,1.6115;-.9282,.2638,1.6887;.1698,-2.3743,-1.9932;.1461,-1.4101,-1.7934;.2059,-2.4428,-2.9522;2.4728,1.1672,1.6891;2.9721,.4753,1.2168;1.1241,2.1354,-.838;1.5754,.7875,1.7593;2.0459,2.2465,.3741; 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 3208 GEPOL Volume 1717.4836 GEPOL Surface-area 1316.3881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34649289 1467.40904569 -2611.75553858 -4504.12498343 1892.36944486 -0.09659857 -2281.42009623 1137.07360334 2.00639615 75.000054412233 75.000054412233 150.000108824467 -75.160137548154 -6.714241815120 -81.874379363274 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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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 1.0000 -0.9248 0.4724 0.4589 -0.8936 0.4694 -0.9005 0.4594 0.4686 0.4705 -0.9020 0.4674 -0.9162 0.4631 -0.9439 0.4551 0.4538 -0.9365 0.4560 0.4551 -0.9469 0.4539 0.4522 -0.9035 0.4664 0.4708 -0.9403 0.4557 0.4535 -0.9377 0.4635 0.4615 -0.9000 0.4693 0.4680 -0.9412 0.4636 0.4582 -0.8986 0.4731 0.4690 -0.9439 0.4495 0.4448 0.4551 0.4518 1.6236 0.8031 0.7738 1.6945 0.7646 1.6518 0.7806 0.8044 0.7954 1.6829 0.7661 1.6294 0.8134 1.6050 0.8156 0.8172 1.6129 0.8142 0.8132 1.5987 0.8173 0.8184 1.6794 0.7668 0.8056 1.6052 0.8164 0.8146 1.6606 0.8161 0.8139 1.6853 0.7652 0.8065 1.6424 0.8086 0.8210 1.6864 0.7990 0.7657 1.6007 0.8207 0.8149 0.8153 0.8264 1.6236 0.8031 0.7738 1.6945 0.7646 1.6518 0.7806 0.8044 0.7954 1.6829 0.7661 1.6294 0.8134 1.6050 0.8156 0.8172 1.6129 0.8142 0.8132 1.5987 0.8173 0.8184 1.6794 0.7668 0.8056 1.6052 0.8164 0.8146 1.6606 0.8161 0.8139 1.6853 0.7652 0.8065 1.6424 0.8086 0.8210 1.6864 0.7990 0.7657 1.6007 0.8207 0.8149 0.8153 0.8264 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1680 0.7333 0.6588 0.6240 0.1768 0.7737 0.7636 0.6376 0.1315 0.1238 0.7643 0.1625 0.6917 0.7643 0.1238 0.1312 0.6459 0.6901 0.6883 0.1805 0.1267 0.6884 0.6983 0.1803 0.1269 0.1160 0.6857 0.6916 0.1764 0.1251 0.7651 0.6226 0.6850 0.6965 0.1791 0.1182 0.6327 0.6463 0.1521 0.1583 0.7625 0.6247 0.1444 0.6604 0.6418 0.1236 0.6383 0.7634 0.6975 0.6902 0.1668 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021078128 -1144.220106165977 -0.36337 0.14109 -0.22228 -0.44438 -0.19364 -0.63802 -0.09390 -0.20450 -0.29840 0.73859 1.87735 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6777,2.7856,-.3598;-1.6407,3.4476,.5318;-.0717,3.928,1.8755;3.6092,-.8944,.1474;4.5637,-1.0212,.1406;2.8118,.2088,-2.1976;3.0719,1.1297,-2.0871;3.3911,-.5025,-.731;1.8602,.2136,-1.9925;-2.4759,2.9633,.3074;-3.1827,3.6143,.358;-.2023,4.1932,.9597;.4983,3.707,.4622;-2.3882,1.0854,-1.7517;-2.4357,1.8171,-1.1063;-2.8159,.3402,-1.2854;-1.8962,-3.1665,-.3119;-1.2638,-2.9581,-1.0262;-1.3423,-3.1156,.4881;-2.5865,.7058,1.9099;-2.5972,1.5541,1.4234;-2.9554,.0702,1.2662;-3.4012,-.9702,-.1656;-4.321,-1.2417,-.2393;-2.8635,-1.8018,-.2241;2.0507,-3.2003,-.0665;2.6427,-2.4288,.0355;1.5056,-2.9828,-.8451;.1209,.242,-1.2688;-.7737,.5829,-1.5204;.0877,.1438,-.2881;.0638,-2.7482,1.6715;.2208,-3.1766,2.5185;.8438,-2.9659,1.1007;-.0107,-.0233,1.4547;.0159,-.9915,1.6098;-.9256,.2633,1.687;.1676,-2.3774,-1.9949;.1452,-1.4131,-1.7937;.2041,-2.4446,-2.954;2.4724,1.1673,1.6906;2.972,.4764,1.217;1.1303,2.1451,-.8346;1.5748,.7873,1.7587;2.0501,2.2508,.3789; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.5397825098 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 3.084e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6777,2.7856,-.3598;-1.6407,3.4476,.5318;-.0717,3.928,1.8755;3.6092,-.8944,.1474;4.5637,-1.0212,.1406;2.8118,.2088,-2.1976;3.0719,1.1297,-2.0871;3.3911,-.5025,-.731;1.8602,.2136,-1.9925;-2.4759,2.9633,.3074;-3.1827,3.6143,.358;-.2023,4.1932,.9597;.4983,3.707,.4622;-2.3882,1.0854,-1.7517;-2.4357,1.8171,-1.1063;-2.8159,.3402,-1.2854;-1.8962,-3.1665,-.3119;-1.2638,-2.9581,-1.0262;-1.3423,-3.1156,.4881;-2.5865,.7058,1.9099;-2.5972,1.5541,1.4234;-2.9554,.0702,1.2662;-3.4012,-.9702,-.1656;-4.321,-1.2417,-.2393;-2.8635,-1.8018,-.2241;2.0507,-3.2003,-.0665;2.6427,-2.4288,.0355;1.5056,-2.9828,-.8451;.1209,.242,-1.2688;-.7737,.5829,-1.5204;.0877,.1438,-.2881;.0638,-2.7482,1.6715;.2208,-3.1766,2.5185;.8438,-2.9659,1.1007;-.0107,-.0233,1.4547;.0159,-.9915,1.6098;-.9256,.2633,1.687;.1676,-2.3774,-1.9949;.1452,-1.4131,-1.7937;.2041,-2.4446,-2.954;2.4724,1.1673,1.6906;2.972,.4764,1.217;1.1303,2.1451,-.8346;1.5748,.7873,1.7587;2.0501,2.2508,.3789; 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 3207 GEPOL Volume 1717.0901 GEPOL Surface-area 1316.1591 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34654023 1467.53978251 -2611.88632274 -4504.40322976 1892.51690702 -0.09658909 -2281.42120679 1137.07466656 2.00639525 75.000052357215 75.000052357215 150.000104714430 -75.160276348008 -6.714412571187 -81.874688919194 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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27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021080321 -1144.220134917770 -0.36370 0.13738 -0.22633 -0.42860 -0.19053 -0.61913 -0.10403 -0.20249 -0.30652 0.72698 1.84784 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.696,2.8203,-.3259;-1.6482,3.4557,.5259;-.0986,3.9763,1.875;3.5957,-.8966,.1471;4.5491,-1.0262,.1301;2.7825,.1897,-2.1926;3.0667,1.106,-2.1068;3.3698,-.5084,-.7319;1.8314,.2195,-1.9737;-2.4789,2.9635,.303;-3.1915,3.6072,.3579;-.222,4.2187,.9509;.4962,3.7346,.4733;-2.3699,1.0779,-1.7468;-2.4266,1.8129,-1.1056;-2.8025,.3351,-1.2818;-1.8994,-3.177,-.316;-1.2676,-2.9692,-1.0326;-1.3443,-3.1266,.4835;-2.5656,.7039,1.9013;-2.5858,1.5534,1.4167;-2.9408,.0684,1.2612;-3.3872,-.9723,-.161;-4.3089,-1.2388,-.2342;-2.8548,-1.8066,-.2214;2.0414,-3.1999,-.0697;2.6338,-2.4283,.0307;1.4967,-2.9866,-.8503;.131,.2208,-1.267;-.7599,.5749,-1.5177;.102,.1322,-.284;.06,-2.7489,1.6659;.2184,-3.1728,2.5155;.8398,-2.967,1.0943;.001,-.0317,1.4479;.0227,-1.0002,1.6036;-.9137,.2604,1.6795;.1584,-2.3906,-2.0012;.14,-1.4261,-1.794;.1967,-2.4535,-2.9611;2.4709,1.1677,1.6986;2.9728,.4821,1.2192;1.1607,2.1875,-.8216;1.573,.7853,1.7571;2.0617,2.2713,.4079; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.1822361249 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 3.074e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.696,2.8203,-.3259;-1.6482,3.4557,.5259;-.0986,3.9763,1.875;3.5957,-.8966,.1471;4.5491,-1.0262,.1301;2.7825,.1897,-2.1926;3.0667,1.106,-2.1068;3.3698,-.5084,-.7319;1.8314,.2195,-1.9737;-2.4789,2.9635,.303;-3.1915,3.6072,.3579;-.222,4.2187,.9509;.4962,3.7346,.4733;-2.3699,1.0779,-1.7468;-2.4266,1.8129,-1.1056;-2.8025,.3351,-1.2818;-1.8994,-3.177,-.316;-1.2676,-2.9692,-1.0326;-1.3443,-3.1266,.4835;-2.5656,.7039,1.9013;-2.5858,1.5534,1.4167;-2.9408,.0684,1.2612;-3.3872,-.9723,-.161;-4.3089,-1.2388,-.2342;-2.8548,-1.8066,-.2214;2.0414,-3.1999,-.0697;2.6338,-2.4283,.0307;1.4967,-2.9866,-.8503;.131,.2208,-1.267;-.7599,.5749,-1.5177;.102,.1322,-.284;.06,-2.7489,1.6659;.2184,-3.1728,2.5155;.8398,-2.967,1.0943;.001,-.0317,1.4479;.0227,-1.0002,1.6036;-.9137,.2604,1.6795;.1584,-2.3906,-2.0012;.14,-1.4261,-1.794;.1967,-2.4535,-2.9611;2.4709,1.1677,1.6986;2.9728,.4821,1.2192;1.1607,2.1875,-.8216;1.573,.7853,1.7571;2.0617,2.2713,.4079; 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 3204 GEPOL Volume 1715.2629 GEPOL Surface-area 1314.9773 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34674968 1468.18223612 -2612.52898581 -4505.77536051 1893.24637471 -0.09653454 -2281.41897613 1137.07222644 2.00639759 75.000029004101 75.000029004101 150.000058008202 -75.160298554593 -6.715179717989 -81.875478272581 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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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 1.0000 -0.9228 0.4725 0.4590 -0.8945 0.4689 -0.9043 0.4597 0.4687 0.4723 -0.9023 0.4673 -0.9165 0.4635 -0.9438 0.4554 0.4540 -0.9369 0.4563 0.4551 -0.9473 0.4541 0.4529 -0.9035 0.4666 0.4709 -0.9409 0.4560 0.4536 -0.9402 0.4643 0.4626 -0.9004 0.4694 0.4686 -0.9426 0.4643 0.4590 -0.8993 0.4733 0.4689 -0.9440 0.4494 0.4441 0.4556 0.4531 1.6241 0.8030 0.7736 1.6934 0.7650 1.6480 0.7791 0.8045 0.7950 1.6826 0.7661 1.6294 0.8126 1.6055 0.8153 0.8169 1.6128 0.8141 0.8131 1.5990 0.8172 0.8178 1.6798 0.7667 0.8058 1.6047 0.8165 0.8147 1.6576 0.8153 0.8130 1.6854 0.7651 0.8058 1.6421 0.8083 0.8202 1.6858 0.7990 0.7658 1.6012 0.8207 0.8127 0.8151 0.8250 1.6241 0.8030 0.7736 1.6934 0.7650 1.6480 0.7791 0.8045 0.7950 1.6826 0.7661 1.6294 0.8126 1.6055 0.8153 0.8169 1.6128 0.8141 0.8131 1.5990 0.8172 0.8178 1.6798 0.7667 0.8058 1.6047 0.8165 0.8147 1.6576 0.8153 0.8130 1.6854 0.7651 0.8058 1.6421 0.8083 0.8202 1.6858 0.7990 0.7658 1.6012 0.8207 0.8127 0.8151 0.8250 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.1678 0.7408 0.6565 0.6233 0.1775 0.7736 0.7640 0.6349 0.1330 0.1232 0.7657 0.1653 0.6826 0.1031 0.7644 0.1237 0.1316 0.6454 0.6899 0.6879 0.1813 0.1269 0.6872 0.6982 0.1813 0.1279 0.1159 0.6850 0.6899 0.1784 0.1261 0.7650 0.6217 0.6833 0.6957 0.1807 0.1190 0.6311 0.6428 0.1544 0.1609 0.7624 0.6224 0.1467 0.6576 0.6390 0.1254 0.6358 0.7633 0.6980 0.6882 0.1683 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021089150 -1144.220197431458 -0.36555 0.11639 -0.24916 -0.36523 -0.17755 -0.54279 -0.12863 -0.19266 -0.32128 0.67817 1.72378 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6914,2.8098,-.334;-1.6459,3.4551,.5271;-.092,3.9648,1.8749;3.5981,-.8962,.1457;4.5518,-1.0254,.1318;2.7885,.1982,-2.1938;3.0646,1.1156,-2.1007;3.374,-.5056,-.7324;1.8375,.2194,-1.9778;-2.477,2.9639,.3036;-3.1892,3.6083,.3567;-.2166,4.2141,.9534;.4949,3.7277,.4703;-2.3742,1.0802,-1.7485;-2.4272,1.8144,-1.1064;-2.8042,.3361,-1.2834;-1.8991,-3.175,-.3144;-1.2671,-2.9673,-1.0303;-1.3447,-3.1242,.4855;-2.5707,.7049,1.9034;-2.5874,1.5539,1.4184;-2.943,.0683,1.2628;-3.3906,-.9719,-.1627;-4.312,-1.2392,-.2354;-2.8574,-1.8059,-.2233;2.0439,-3.2014,-.069;2.6359,-2.4299,.0327;1.4989,-2.9881,-.849;.1297,.2264,-1.2679;-.7624,.5759,-1.5195;.0992,.135,-.2857;.0609,-2.749,1.6672;.2194,-3.1744,2.5157;.8405,-2.9678,1.0955;-.0013,-.0288,1.4499;.0221,-.9972,1.6051;-.9163,.2615,1.6814;.1602,-2.3877,-1.9989;.1416,-1.4234,-1.7932;.1983,-2.4522,-2.9584;2.4717,1.1678,1.697;2.973,.4807,1.2196;1.1529,2.1761,-.8254;1.5742,.7854,1.7589;2.0573,2.2652,.4022; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.0045864760 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 3.078e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6914,2.8098,-.334;-1.6459,3.4551,.5271;-.092,3.9648,1.8749;3.5981,-.8962,.1457;4.5518,-1.0254,.1318;2.7885,.1982,-2.1938;3.0646,1.1156,-2.1007;3.374,-.5056,-.7324;1.8375,.2194,-1.9778;-2.477,2.9639,.3036;-3.1892,3.6083,.3567;-.2166,4.2141,.9534;.4949,3.7277,.4703;-2.3742,1.0802,-1.7485;-2.4272,1.8144,-1.1064;-2.8042,.3361,-1.2834;-1.8991,-3.175,-.3144;-1.2671,-2.9673,-1.0303;-1.3447,-3.1242,.4855;-2.5707,.7049,1.9034;-2.5874,1.5539,1.4184;-2.943,.0683,1.2628;-3.3906,-.9719,-.1627;-4.312,-1.2392,-.2354;-2.8574,-1.8059,-.2233;2.0439,-3.2014,-.069;2.6359,-2.4299,.0327;1.4989,-2.9881,-.849;.1297,.2264,-1.2679;-.7624,.5759,-1.5195;.0992,.135,-.2857;.0609,-2.749,1.6672;.2194,-3.1744,2.5157;.8405,-2.9678,1.0955;-.0013,-.0288,1.4499;.0221,-.9972,1.6051;-.9163,.2615,1.6814;.1602,-2.3877,-1.9989;.1416,-1.4234,-1.7932;.1983,-2.4522,-2.9584;2.4717,1.1678,1.697;2.973,.4807,1.2196;1.1529,2.1761,-.8254;1.5742,.7854,1.7589;2.0573,2.2652,.4022; 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 3208 GEPOL Volume 1715.7461 GEPOL Surface-area 1315.2376 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34671784 1468.00458648 -2612.35130432 -4505.38570642 1893.03440210 -0.09652173 -2281.42268559 1137.07596775 2.00639425 75.000035702404 75.000035702404 150.000071404809 -75.160841434036 -6.714993018977 -81.875834453013 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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48.8247 48.8819 48.9326 48.9444 48.9774 49.0437 49.0770 49.1527 49.1943 49.2666 49.3741 49.4410 49.6602 50.3246 50.5007 50.6007 50.9166 51.2284 52.2203 52.4175 52.8639 52.9628 53.2953 53.6725 53.7317 53.9952 54.0702 54.1846 54.4876 54.7106 54.8839 55.0272 55.7647 55.8858 56.4318 67.9055 67.9111 68.5199 68.6968 69.1076 69.2919 69.5482 69.6580 69.7669 69.9955 70.1486 70.3880 70.8262 71.7685 73.1319 73.4671 74.4672 74.5366 74.6033 74.6976 74.7830 74.8071 75.0358 75.2257 75.2729 75.3377 76.0638 76.1456 76.3432 76.7202 687.4712 688.5909 689.1783 689.7664 691.1150 693.0617 693.9515 694.2937 695.1681 695.3158 695.9823 696.1736 696.3795 696.4848 697.4548 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H -0.923253 0.472471 0.459083 -0.894413 0.468970 -0.903778 0.459556 0.468634 0.472028 -0.902269 0.467325 -0.916277 0.463305 -0.943927 0.455359 0.454013 -0.936800 0.456298 0.455048 -0.947244 0.454137 0.452771 -0.903514 0.466518 0.470845 -0.940816 0.455954 0.453583 -0.939591 0.464198 0.462473 -0.900302 0.469361 0.468487 -0.942274 0.464143 0.458871 -0.899191 0.473259 0.468912 -0.943927 0.449361 0.444175 0.455568 0.452869 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 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 H 8.9233 0.5275 0.5409 8.8944 0.5310 8.9038 0.5404 0.5314 0.5280 8.9023 0.5327 8.9163 0.5367 8.9439 0.5446 0.5460 8.9368 0.5437 0.5450 8.9472 0.5459 0.5472 8.9035 0.5335 0.5292 8.9408 0.5440 0.5464 8.9396 0.5358 0.5375 8.9003 0.5306 0.5315 8.9423 0.5359 0.5411 8.8992 0.5267 0.5311 8.9439 0.5506 0.5558 0.5444 0.5471 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 1.0000 -0.9233 0.4725 0.4591 -0.8944 0.4690 -0.9038 0.4596 0.4686 0.4720 -0.9023 0.4673 -0.9163 0.4633 -0.9439 0.4554 0.4540 -0.9368 0.4563 0.4550 -0.9472 0.4541 0.4528 -0.9035 0.4665 0.4708 -0.9408 0.4560 0.4536 -0.9396 0.4642 0.4625 -0.9003 0.4694 0.4685 -0.9423 0.4641 0.4589 -0.8992 0.4733 0.4689 -0.9439 0.4494 0.4442 0.4556 0.4529 1.6238 0.8030 0.7736 1.6935 0.7649 1.6485 0.7796 0.8046 0.7952 1.6827 0.7661 1.6295 0.8129 1.6053 0.8154 0.8170 1.6128 0.8141 0.8132 1.5988 0.8172 0.8180 1.6796 0.7667 0.8057 1.6048 0.8164 0.8147 1.6584 0.8155 0.8132 1.6854 0.7651 0.8060 1.6423 0.8083 0.8204 1.6859 0.7990 0.7658 1.6013 0.8207 0.8131 0.8150 0.8254 1.6238 0.8030 0.7736 1.6935 0.7649 1.6485 0.7796 0.8046 0.7952 1.6827 0.7661 1.6295 0.8129 1.6053 0.8154 0.8170 1.6128 0.8141 0.8132 1.5988 0.8172 0.8180 1.6796 0.7667 0.8057 1.6048 0.8164 0.8147 1.6584 0.8155 0.8132 1.6854 0.7651 0.8060 1.6423 0.8083 0.8204 1.6859 0.7990 0.7658 1.6013 0.8207 0.8131 0.8150 0.8254 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1676 0.7396 0.6567 0.6235 0.1772 0.7735 0.7639 0.6354 0.1327 0.1232 0.7655 0.1648 0.6839 0.1019 0.7643 0.1237 0.1315 0.6459 0.6899 0.6879 0.1811 0.1268 0.6874 0.6983 0.1812 0.1278 0.1159 0.6851 0.6902 0.1781 0.1259 0.7650 0.6219 0.6836 0.6959 0.1804 0.1187 0.6315 0.6434 0.1540 0.1604 0.7624 0.6229 0.1462 0.6582 0.6395 0.1251 0.6363 0.7634 0.6980 0.6884 0.1683 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021086285 -1144.220208500389 -0.36840 0.11861 -0.24979 -0.38922 -0.17971 -0.56893 -0.12040 -0.19273 -0.31314 0.69579 1.76857 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6914,2.8098,-.334;-1.6459,3.4551,.5271;-.092,3.9648,1.8749;3.5981,-.8962,.1457;4.5518,-1.0254,.1318;2.7885,.1982,-2.1938;3.0646,1.1156,-2.1007;3.374,-.5056,-.7324;1.8375,.2194,-1.9778;-2.477,2.9639,.3036;-3.1892,3.6083,.3567;-.2166,4.2141,.9534;.4949,3.7277,.4703;-2.3742,1.0802,-1.7485;-2.4272,1.8144,-1.1064;-2.8042,.3361,-1.2834;-1.8991,-3.175,-.3144;-1.2671,-2.9673,-1.0303;-1.3447,-3.1242,.4855;-2.5707,.7049,1.9034;-2.5874,1.5539,1.4184;-2.943,.0683,1.2628;-3.3906,-.9719,-.1627;-4.312,-1.2392,-.2354;-2.8574,-1.8059,-.2233;2.0439,-3.2014,-.069;2.6359,-2.4299,.0327;1.4989,-2.9881,-.849;.1297,.2264,-1.2679;-.7624,.5759,-1.5195;.0992,.135,-.2857;.0609,-2.749,1.6672;.2194,-3.1744,2.5157;.8405,-2.9678,1.0955;-.0013,-.0288,1.4499;.0221,-.9972,1.6051;-.9163,.2615,1.6814;.1602,-2.3877,-1.9989;.1416,-1.4234,-1.7932;.1983,-2.4522,-2.9584;2.4717,1.1678,1.697;2.973,.4807,1.2196;1.1529,2.1761,-.8254;1.5742,.7854,1.7589;2.0573,2.2652,.4022; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.0045864760 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 3.078e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6914,2.8098,-.334;-1.6459,3.4551,.5271;-.092,3.9648,1.8749;3.5981,-.8962,.1457;4.5518,-1.0254,.1318;2.7885,.1982,-2.1938;3.0646,1.1156,-2.1007;3.374,-.5056,-.7324;1.8375,.2194,-1.9778;-2.477,2.9639,.3036;-3.1892,3.6083,.3567;-.2166,4.2141,.9534;.4949,3.7277,.4703;-2.3742,1.0802,-1.7485;-2.4272,1.8144,-1.1064;-2.8042,.3361,-1.2834;-1.8991,-3.175,-.3144;-1.2671,-2.9673,-1.0303;-1.3447,-3.1242,.4855;-2.5707,.7049,1.9034;-2.5874,1.5539,1.4184;-2.943,.0683,1.2628;-3.3906,-.9719,-.1627;-4.312,-1.2392,-.2354;-2.8574,-1.8059,-.2233;2.0439,-3.2014,-.069;2.6359,-2.4299,.0327;1.4989,-2.9881,-.849;.1297,.2264,-1.2679;-.7624,.5759,-1.5195;.0992,.135,-.2857;.0609,-2.749,1.6672;.2194,-3.1744,2.5157;.8405,-2.9678,1.0955;-.0013,-.0288,1.4499;.0221,-.9972,1.6051;-.9163,.2615,1.6814;.1602,-2.3877,-1.9989;.1416,-1.4234,-1.7932;.1983,-2.4522,-2.9584;2.4717,1.1678,1.697;2.973,.4807,1.2196;1.1529,2.1761,-.8254;1.5742,.7854,1.7589;2.0573,2.2652,.4022; 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 3208 GEPOL Volume 1715.7461 GEPOL Surface-area 1315.2376 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34668546 1468.00458648 -2612.35127193 -4505.38360483 1893.03233289 -0.09652144 -2281.42033365 1137.07364819 2.00639628 75.000035699220 75.000035699220 150.000071398441 -75.160778248756 -6.714990683817 -81.875768932573 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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