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:-.2799,-.1027,3.6286;.4055,.7595,-2.9994;.0325,2.7555,-2.5212;-.5204,2.5173,2.7278;-.6681,2.2987,1.7812;-.8916,1.7049,.1168;-1.802,1.3265,.1731;.4006,2.7992,2.7588;-.8827,2.3669,-.611;.9401,1.4812,-3.3748;1.7936,1.3702,-2.9193;-.5207,3.3794,-2.0009;-1.3364,3.4511,-2.5054;-3.2887,.4637,.4153;-3.272,-.1634,-.3255;-3.0236,-.0835,1.1811;-2.7259,-1.639,-1.4686;-3.1442,-2.1759,-2.1489;-2.3916,-2.2699,-.787;2.0605,1.4092,.6525;2.4883,1.2124,-.2092;1.1271,1.5403,.4378;-2.3417,-1.2317,2.4013;-2.9574,-1.5275,3.0798;-1.5765,-.8236,2.8881;-.3072,-.4189,-1.7214;-1.1936,-.836,-1.7797;-.4134,.2779,-1.0467;3.1791,.7987,-1.7654;3.2928,-.184,-1.7506;4.0628,1.162,-1.8855;1.7807,-.8882,1.9482;1.9545,-.028,1.482;2.6194,-1.1481,2.3435;-1.6339,-3.1489,.513;-.6999,-2.9791,.3042;-1.8445,-2.5274,1.2377;1.0523,-2.3334,-.2779;1.3067,-1.8753,.5517;.5847,-1.6472,-.8034;3.4108,-1.884,-1.656;2.5969,-2.1254,-1.1638;.4798,-.4201,3.1019;3.2453,-2.1817,-2.557;-.3789,.8374,3.3692; 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 1459.8758098863 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 3.055e-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 0.030 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:-.2799,-.1027,3.6286;.4055,.7595,-2.9994;.0325,2.7555,-2.5212;-.5204,2.5173,2.7278;-.6681,2.2987,1.7812;-.8916,1.7049,.1168;-1.802,1.3265,.1731;.4006,2.7992,2.7588;-.8827,2.3669,-.611;.9401,1.4812,-3.3748;1.7936,1.3702,-2.9193;-.5207,3.3794,-2.0009;-1.3364,3.4511,-2.5054;-3.2887,.4637,.4153;-3.272,-.1634,-.3255;-3.0236,-.0835,1.1811;-2.7259,-1.639,-1.4686;-3.1442,-2.1759,-2.1489;-2.3916,-2.2699,-.787;2.0605,1.4092,.6525;2.4883,1.2124,-.2092;1.1271,1.5403,.4378;-2.3417,-1.2317,2.4013;-2.9574,-1.5275,3.0798;-1.5765,-.8236,2.8881;-.3072,-.4189,-1.7214;-1.1936,-.836,-1.7797;-.4134,.2779,-1.0467;3.1791,.7987,-1.7654;3.2928,-.184,-1.7506;4.0628,1.162,-1.8855;1.7807,-.8882,1.9482;1.9545,-.028,1.482;2.6194,-1.1481,2.3435;-1.6339,-3.1489,.513;-.6999,-2.9791,.3042;-1.8445,-2.5274,1.2377;1.0523,-2.3334,-.2779;1.3067,-1.8753,.5517;.5847,-1.6472,-.8034;3.4108,-1.884,-1.656;2.5969,-2.1254,-1.1638;.4798,-.4201,3.1019;3.2453,-2.1817,-2.557;-.3789,.8374,3.3692; 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 3246 GEPOL Volume 1725.7218 GEPOL Surface-area 1328.0452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34446163 1459.87580989 -2604.22027151 -4488.83892228 1884.61865077 -0.10059572 -2281.40060379 1137.05614216 2.00640981 74.999862161598 74.999862161598 149.999724323197 -75.155919099346 -6.711887368694 -81.867806468040 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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0.458822 -0.934108 0.452379 0.456441 -0.901371 0.470164 0.463570 -0.933959 0.462715 0.459139 -0.903224 0.466539 0.471149 -0.923515 0.464283 0.454844 -0.897095 0.469880 0.469050 -0.898623 0.472657 0.469345 -0.937743 0.445218 0.456503 -0.934957 0.460562 0.458172 -0.908539 0.459322 0.455980 0.462280 0.449150 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 8.9486 0.5484 0.5452 8.9133 0.5365 8.9365 0.5332 0.5434 0.5356 8.9347 0.5473 8.9123 0.5412 8.9341 0.5476 0.5436 8.9014 0.5298 0.5364 8.9340 0.5373 0.5409 8.9032 0.5335 0.5289 8.9235 0.5357 0.5452 8.8971 0.5301 0.5310 8.8986 0.5273 0.5307 8.9377 0.5548 0.5435 8.9350 0.5394 0.5418 8.9085 0.5407 0.5440 0.5377 0.5508 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 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31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020653022 -1144.219054671651 0.81504 0.27307 1.08811 -0.87728 -0.08051 -0.95779 -1.33222 -0.10957 -1.44180 2.04454 5.19680 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:-.2814,-.0998,3.6262;.4064,.7547,-2.9976;.0347,2.7575,-2.5195;-.5218,2.5171,2.7259;-.6684,2.3001,1.7811;-.8864,1.7039,.115;-1.7971,1.3262,.173;.3968,2.8031,2.7581;-.8781,2.3674,-.6117;.9377,1.4808,-3.3703;1.7917,1.3693,-2.9163;-.5215,3.3793,-2.0003;-1.3387,3.4459,-2.5034;-3.2821,.4671,.4142;-3.2696,-.1635,-.3236;-3.0228,-.0804,1.1826;-2.7267,-1.6411,-1.4655;-3.144,-2.1776,-2.1467;-2.3908,-2.272,-.7849;2.0597,1.4051,.6549;2.4874,1.2111,-.2076;1.1253,1.5341,.4422;-2.3408,-1.2295,2.4001;-2.9567,-1.5258,3.0775;-1.577,-.8199,2.8875;-.3069,-.4224,-1.7224;-1.1946,-.8371,-1.7806;-.4116,.2742,-1.0476;3.1762,.802,-1.7647;3.291,-.1802,-1.7509;4.0592,1.1658,-1.8841;1.776,-.8942,1.9458;1.9516,-.0315,1.4852;2.6138,-1.1545,2.3424;-1.6345,-3.1465,.5132;-.7006,-2.9771,.3026;-1.8413,-2.5266,1.2407;1.0528,-2.3335,-.2834;1.3075,-1.8758,.5463;.5859,-1.646,-.8078;3.4111,-1.8796,-1.6581;2.5983,-2.1226,-1.165;.4808,-.4162,3.1018;3.2468,-2.1823,-2.5568;-.3779,.8403,3.3672; 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 1460.6138362992 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 3.052e-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 0.030 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:-.2814,-.0998,3.6262;.4064,.7547,-2.9976;.0347,2.7575,-2.5195;-.5218,2.5171,2.7259;-.6684,2.3001,1.7811;-.8864,1.7039,.115;-1.7971,1.3262,.173;.3968,2.8031,2.7581;-.8781,2.3674,-.6117;.9377,1.4808,-3.3703;1.7917,1.3693,-2.9163;-.5215,3.3793,-2.0003;-1.3387,3.4459,-2.5034;-3.2821,.4671,.4142;-3.2696,-.1635,-.3236;-3.0228,-.0804,1.1826;-2.7267,-1.6411,-1.4655;-3.144,-2.1776,-2.1467;-2.3908,-2.272,-.7849;2.0597,1.4051,.6549;2.4874,1.2111,-.2076;1.1253,1.5341,.4422;-2.3408,-1.2295,2.4001;-2.9567,-1.5258,3.0775;-1.577,-.8199,2.8875;-.3069,-.4224,-1.7224;-1.1946,-.8371,-1.7806;-.4116,.2742,-1.0476;3.1762,.802,-1.7647;3.291,-.1802,-1.7509;4.0592,1.1658,-1.8841;1.776,-.8942,1.9458;1.9516,-.0315,1.4852;2.6138,-1.1545,2.3424;-1.6345,-3.1465,.5132;-.7006,-2.9771,.3026;-1.8413,-2.5266,1.2407;1.0528,-2.3335,-.2834;1.3075,-1.8758,.5463;.5859,-1.646,-.8078;3.4111,-1.8796,-1.6581;2.5983,-2.1226,-1.165;.4808,-.4162,3.1018;3.2468,-2.1823,-2.5568;-.3779,.8403,3.3672; 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 3246 GEPOL Volume 1724.8716 GEPOL Surface-area 1326.8994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34473509 1460.61383630 -2604.95857139 -4490.33268440 1885.37411301 -0.10025264 -2281.41921575 1137.07448067 2.00639382 74.999864323799 74.999864323799 149.999728647597 -75.157974168411 -6.712330031497 -81.870304199908 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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25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020672758 -1144.219154830208 0.82005 0.27095 1.09099 -0.87966 -0.08062 -0.96028 -1.31291 -0.10656 -1.41947 2.03158 5.16386 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:-.285,-.0886,3.6231;.4017,.7527,-2.9864;.0324,2.7524,-2.5208;-.5256,2.5233,2.7224;-.6699,2.3056,1.7812;-.8726,1.7001,.1099;-1.7837,1.322,.1698;.3902,2.812,2.7579;-.8644,2.3638,-.6172;.9346,1.4761,-3.3637;1.7853,1.3671,-2.9029;-.5201,3.376,-1.9999;-1.3424,3.4412,-2.4956;-3.2678,.4767,.4139;-3.2558,-.1576,-.3206;-3.0093,-.0702,1.1841;-2.7275,-1.6469,-1.4572;-3.1442,-2.184,-2.138;-2.3929,-2.2753,-.7733;2.0543,1.3926,.6652;2.4832,1.2061,-.1986;1.1183,1.5196,.455;-2.3371,-1.2226,2.3973;-2.9543,-1.5191,3.0725;-1.5736,-.8132,2.8857;-.3049,-.4325,-1.7256;-1.1935,-.8469,-1.7817;-.409,.2636,-1.0507;3.1676,.8121,-1.7595;3.286,-.1694,-1.7506;4.0487,1.1783,-1.8801;1.7611,-.9112,1.9436;1.9445,-.0518,1.4802;2.598,-1.1733,2.3404;-1.633,-3.1413,.5145;-.6995,-2.9705,.3023;-1.8369,-2.5211,1.2433;1.0573,-2.3352,-.2983;1.3049,-1.8769,.5333;.5881,-1.6487,-.8226;3.4146,-1.8683,-1.6623;2.6009,-2.1144,-1.1723;.4764,-.4081,3.0983;3.2541,-2.1746,-2.5595;-.3793,.8499,3.3585; 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 1462.3576987682 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 3.040e-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:-.285,-.0886,3.6231;.4017,.7527,-2.9864;.0324,2.7524,-2.5208;-.5256,2.5233,2.7224;-.6699,2.3056,1.7812;-.8726,1.7001,.1099;-1.7837,1.322,.1698;.3902,2.812,2.7579;-.8644,2.3638,-.6172;.9346,1.4761,-3.3637;1.7853,1.3671,-2.9029;-.5201,3.376,-1.9999;-1.3424,3.4412,-2.4956;-3.2678,.4767,.4139;-3.2558,-.1576,-.3206;-3.0093,-.0702,1.1841;-2.7275,-1.6469,-1.4572;-3.1442,-2.184,-2.138;-2.3929,-2.2753,-.7733;2.0543,1.3926,.6652;2.4832,1.2061,-.1986;1.1183,1.5196,.455;-2.3371,-1.2226,2.3973;-2.9543,-1.5191,3.0725;-1.5736,-.8132,2.8857;-.3049,-.4325,-1.7256;-1.1935,-.8469,-1.7817;-.409,.2636,-1.0507;3.1676,.8121,-1.7595;3.286,-.1694,-1.7506;4.0487,1.1783,-1.8801;1.7611,-.9112,1.9436;1.9445,-.0518,1.4802;2.598,-1.1733,2.3404;-1.633,-3.1413,.5145;-.6995,-2.9705,.3023;-1.8369,-2.5211,1.2433;1.0573,-2.3352,-.2983;1.3049,-1.8769,.5333;.5881,-1.6487,-.8226;3.4146,-1.8683,-1.6623;2.6009,-2.1144,-1.1723;.4764,-.4081,3.0983;3.2541,-2.1746,-2.5595;-.3793,.8499,3.3585; 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 3239 GEPOL Volume 1723.1136 GEPOL Surface-area 1324.0176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34514215 1462.35769877 -2606.70284092 -4493.76733502 1887.06449410 -0.10050249 -2281.43681029 1137.09166814 2.00637897 74.999870216347 74.999870216347 149.999740432693 -75.160902670026 -6.713253825175 -81.874156495201 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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28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020734464 -1144.219093159716 0.80931 0.26372 1.07303 -0.88334 -0.07988 -0.96321 -1.29472 -0.09688 -1.39160 2.00393 5.09358 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:-.2859,-.0837,3.6221;.4014,.7467,-2.9861;.0326,2.7514,-2.5185;-.5273,2.5279,2.722;-.6688,2.3099,1.7799;-.8639,1.697,.1064;-1.7761,1.3211,.1703;.3879,2.8197,2.7602;-.8573,2.3613,-.6204;.9311,1.4754,-3.3581;1.7835,1.3646,-2.8999;-.5219,3.3751,-1.9994;-1.3442,3.437,-2.4951;-3.2588,.4814,.414;-3.2496,-.1526,-.3208;-3.0032,-.0677,1.1838;-2.7294,-1.6495,-1.452;-3.1458,-2.1869,-2.1327;-2.3886,-2.278,-.7703;2.0498,1.3851,.6709;2.479,1.2012,-.1933;1.1137,1.5122,.4609;-2.3349,-1.2187,2.3962;-2.9537,-1.5151,3.0702;-1.5741,-.8048,2.8858;-.3063,-.4376,-1.7288;-1.1955,-.8511,-1.7815;-.407,.2585,-1.0533;3.1627,.8177,-1.7567;3.2841,-.1635,-1.7497;4.0429,1.1868,-1.8773;1.7535,-.9221,1.9411;1.9371,-.0579,1.4863;2.5897,-1.1852,2.3392;-1.6315,-3.139,.5174;-.6984,-2.9696,.3029;-1.8336,-2.516,1.2445;1.0592,-2.338,-.3081;1.3061,-1.8822,.5252;.5886,-1.6501,-.8304;3.4174,-1.8622,-1.6652;2.6035,-2.1104,-1.1759;.4728,-.4065,3.0953;3.2576,-2.1676,-2.5631;-.3786,.8552,3.3567; 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 1463.1189681909 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 3.033e-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:-.2859,-.0837,3.6221;.4014,.7467,-2.9861;.0326,2.7514,-2.5185;-.5273,2.5279,2.722;-.6688,2.3099,1.7799;-.8639,1.697,.1064;-1.7761,1.3211,.1703;.3879,2.8197,2.7602;-.8573,2.3613,-.6204;.9311,1.4754,-3.3581;1.7835,1.3646,-2.8999;-.5219,3.3751,-1.9994;-1.3442,3.437,-2.4951;-3.2588,.4814,.414;-3.2496,-.1526,-.3208;-3.0032,-.0677,1.1838;-2.7294,-1.6495,-1.452;-3.1458,-2.1869,-2.1327;-2.3886,-2.278,-.7703;2.0498,1.3851,.6709;2.479,1.2012,-.1933;1.1137,1.5122,.4609;-2.3349,-1.2187,2.3962;-2.9537,-1.5151,3.0702;-1.5741,-.8048,2.8858;-.3063,-.4376,-1.7288;-1.1955,-.8511,-1.7815;-.407,.2585,-1.0533;3.1627,.8177,-1.7567;3.2841,-.1635,-1.7497;4.0429,1.1868,-1.8773;1.7535,-.9221,1.9411;1.9371,-.0579,1.4863;2.5897,-1.1852,2.3392;-1.6315,-3.139,.5174;-.6984,-2.9696,.3029;-1.8336,-2.516,1.2445;1.0592,-2.338,-.3081;1.3061,-1.8822,.5252;.5886,-1.6501,-.8304;3.4174,-1.8622,-1.6652;2.6035,-2.1104,-1.1759;.4728,-.4065,3.0953;3.2576,-2.1676,-2.5631;-.3786,.8552,3.3567; 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 3239 GEPOL Volume 1722.5392 GEPOL Surface-area 1322.7682 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34541578 1463.11896819 -2607.46438397 -4495.29249588 1887.82811191 -0.10043401 -2281.42956045 1137.08414467 2.00638587 74.999878809626 74.999878809626 149.999757619251 -75.160141174295 -6.713555944556 -81.873697118851 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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25 26 25 27 25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020760114 -1144.219123457457 0.81435 0.25902 1.07337 -0.87987 -0.07841 -0.95828 -1.29066 -0.09236 -1.38303 1.99579 5.07289 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:-.2886,-.0743,3.6213;.3991,.7398,-2.9864;.0309,2.7475,-2.5224;-.5299,2.5366,2.7219;-.6642,2.3185,1.7767;-.8469,1.6923,.1007;-1.7603,1.319,.1696;.3838,2.8367,2.7655;-.8433,2.3583,-.6253;.9274,1.4719,-3.3538;1.7788,1.3647,-2.8911;-.5228,3.3718,-2.0013;-1.3487,3.4282,-2.4912;-3.2418,.4898,.4126;-3.2409,-.1466,-.3205;-2.9942,-.0607,1.1841;-2.7311,-1.6533,-1.4456;-3.1475,-2.1935,-2.1241;-2.3891,-2.2792,-.7606;2.0404,1.3707,.6833;2.4698,1.1975,-.1829;1.1037,1.4972,.4742;-2.3319,-1.2104,2.3936;-2.9531,-1.5066,3.0663;-1.5726,-.7946,2.8853;-.3088,-.4465,-1.7338;-1.1995,-.8573,-1.7818;-.4036,.2504,-1.0574;3.1541,.8286,-1.7504;3.2807,-.1525,-1.7492;4.0325,1.2036,-1.8717;1.7395,-.9412,1.9391;1.9269,-.0748,1.4891;2.5738,-1.209,2.3388;-1.6285,-3.1341,.5225;-.6962,-2.9688,.3024;-1.8262,-2.5087,1.2489;1.0646,-2.3449,-.3248;1.3056,-1.893,.5127;.5898,-1.657,-.8452;3.4225,-1.8494,-1.671;2.6087,-2.1039,-1.1838;.4679,-.4034,3.0959;3.2674,-2.1554,-2.5705;-.3782,.8654,3.355; 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 1464.2655929891 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 3.027e-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:-.2886,-.0743,3.6213;.3991,.7398,-2.9864;.0309,2.7475,-2.5224;-.5299,2.5366,2.7219;-.6642,2.3185,1.7767;-.8469,1.6923,.1007;-1.7603,1.319,.1696;.3838,2.8367,2.7655;-.8433,2.3583,-.6253;.9274,1.4719,-3.3538;1.7788,1.3647,-2.8911;-.5228,3.3718,-2.0013;-1.3487,3.4282,-2.4912;-3.2418,.4898,.4126;-3.2409,-.1466,-.3205;-2.9942,-.0607,1.1841;-2.7311,-1.6533,-1.4456;-3.1475,-2.1935,-2.1241;-2.3891,-2.2792,-.7606;2.0404,1.3707,.6833;2.4698,1.1975,-.1829;1.1037,1.4972,.4742;-2.3319,-1.2104,2.3936;-2.9531,-1.5066,3.0663;-1.5726,-.7946,2.8853;-.3088,-.4465,-1.7338;-1.1995,-.8573,-1.7818;-.4036,.2504,-1.0574;3.1541,.8286,-1.7504;3.2807,-.1525,-1.7492;4.0325,1.2036,-1.8717;1.7395,-.9412,1.9391;1.9269,-.0748,1.4891;2.5738,-1.209,2.3388;-1.6285,-3.1341,.5225;-.6962,-2.9688,.3024;-1.8262,-2.5087,1.2489;1.0646,-2.3449,-.3248;1.3056,-1.893,.5127;.5898,-1.657,-.8452;3.4225,-1.8494,-1.671;2.6087,-2.1039,-1.1838;.4679,-.4034,3.0959;3.2674,-2.1554,-2.5705;-.3782,.8654,3.355; 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 3237 GEPOL Volume 1721.9282 GEPOL Surface-area 1320.9307 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34582934 1464.26559299 -2608.61142233 -4497.62356348 1889.01214116 -0.10019415 -2281.41923302 1137.07340368 2.00639574 74.999895090586 74.999895090586 149.999790181173 -75.158533813878 -6.713960764801 -81.872494578679 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 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020796605 -1144.219158577900 0.80381 0.24772 1.05153 -0.87663 -0.07676 -0.95339 -1.27210 -0.08400 -1.35611 1.96308 4.98976 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:-.2924,-.0594,3.6225;.3949,.7328,-2.9915;.0284,2.7397,-2.5281;-.5336,2.5501,2.7202;-.6552,2.3302,1.7723;-.822,1.6867,.0949;-1.7365,1.3146,.1696;.3767,2.8621,2.7722;-.823,2.3532,-.6317;.9234,1.4685,-3.3513;1.7725,1.3642,-2.8818;-.5241,3.3662,-2.0065;-1.3562,3.4108,-2.4874;-3.2198,.5021,.4118;-3.2286,-.1354,-.3205;-2.9785,-.0501,1.1842;-2.7355,-1.6578,-1.4353;-3.1513,-2.2017,-2.1113;-2.3861,-2.2813,-.7505;2.0255,1.3487,.7036;2.4576,1.1903,-.1639;1.0883,1.4744,.4924;-2.3274,-1.1985,2.392;-2.9534,-1.4938,3.061;-1.5734,-.7766,2.8886;-.3134,-.4587,-1.7418;-1.2064,-.8663,-1.7802;-.3978,.24,-1.0651;3.1408,.8446,-1.7404;3.2784,-.1357,-1.747;4.0147,1.2308,-1.8628;1.7199,-.9703,1.9372;1.9132,-.1015,1.4927;2.5505,-1.245,2.3402;-1.6246,-3.1278,.5316;-.6934,-2.9708,.3021;-1.8148,-2.4961,1.255;1.0734,-2.3555,-.3492;1.3051,-1.9102,.4946;.5919,-1.6681,-.8653;3.4302,-1.8297,-1.68;2.6154,-2.0947,-1.1989;.458,-.4024,3.0976;3.2842,-2.133,-2.5824;-.3753,.8802,3.3514; 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 1465.5686405130 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 3.020e-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:-.2924,-.0594,3.6225;.3949,.7328,-2.9915;.0284,2.7397,-2.5281;-.5336,2.5501,2.7202;-.6552,2.3302,1.7723;-.822,1.6867,.0949;-1.7365,1.3146,.1696;.3767,2.8621,2.7722;-.823,2.3532,-.6317;.9234,1.4685,-3.3513;1.7725,1.3642,-2.8818;-.5241,3.3662,-2.0065;-1.3562,3.4108,-2.4874;-3.2198,.5021,.4118;-3.2286,-.1354,-.3205;-2.9785,-.0501,1.1842;-2.7355,-1.6578,-1.4353;-3.1513,-2.2017,-2.1113;-2.3861,-2.2813,-.7505;2.0255,1.3487,.7036;2.4576,1.1903,-.1639;1.0883,1.4744,.4924;-2.3274,-1.1985,2.392;-2.9534,-1.4938,3.061;-1.5734,-.7766,2.8886;-.3134,-.4587,-1.7418;-1.2064,-.8663,-1.7802;-.3978,.24,-1.0651;3.1408,.8446,-1.7404;3.2784,-.1357,-1.747;4.0147,1.2308,-1.8628;1.7199,-.9703,1.9372;1.9132,-.1015,1.4927;2.5505,-1.245,2.3402;-1.6246,-3.1278,.5316;-.6934,-2.9708,.3021;-1.8148,-2.4961,1.255;1.0734,-2.3555,-.3492;1.3051,-1.9102,.4946;.5919,-1.6681,-.8653;3.4302,-1.8297,-1.68;2.6154,-2.0947,-1.1989;.458,-.4024,3.0976;3.2842,-2.133,-2.5824;-.3753,.8802,3.3514; 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 3237 GEPOL Volume 1721.1912 GEPOL Surface-area 1318.5406 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34622607 1465.56864051 -2609.91486659 -4500.24764619 1890.33277961 -0.10014428 -2281.40640482 1137.06017875 2.00640779 74.999919068056 74.999919068056 149.999838136112 -75.156801896811 -6.714393581294 -81.871195478105 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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39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020840387 -1144.219155549029 0.79882 0.23042 1.02924 -0.88045 -0.07533 -0.95578 -1.25929 -0.07432 -1.33361 1.93685 4.92307 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:-.2924,-.0586,3.6247;.3949,.7355,-2.9971;.0282,2.7381,-2.5308;-.5322,2.5518,2.7205;-.6561,2.3307,1.7737;-.8225,1.6881,.0978;-1.7365,1.315,.1704;.3783,2.8615,2.7696;-.8228,2.3533,-.6299;.9254,1.4695,-3.3562;1.7729,1.3651,-2.8845;-.5247,3.3639,-2.0088;-1.3568,3.4074,-2.4896;-3.2218,.5019,.412;-3.2296,-.1343,-.3211;-2.9786,-.05,1.1839;-2.7349,-1.6562,-1.4366;-3.1511,-2.2009,-2.1117;-2.3904,-2.279,-.7495;2.0245,1.3466,.7051;2.457,1.1884,-.1618;1.0877,1.4738,.4926;-2.3279,-1.198,2.3933;-2.954,-1.4925,3.0623;-1.5725,-.779,2.8899;-.3134,-.4575,-1.7426;-1.206,-.8659,-1.7801;-.3973,.241,-1.0662;3.1408,.8452,-1.7399;3.279,-.1349,-1.7465;4.0141,1.2322,-1.8616;1.7202,-.972,1.9387;1.9126,-.1035,1.4936;2.5504,-1.2464,2.3422;-1.6246,-3.1285,.5322;-.6933,-2.9723,.3039;-1.8161,-2.4969,1.255;1.0748,-2.3572,-.3494;1.3067,-1.9126,.4944;.593,-1.67,-.8645;3.4313,-1.8284,-1.6812;2.6169,-2.0941,-1.2002;.4581,-.4019,3.1005;3.2849,-2.1286,-2.5842;-.376,.8802,3.3528; 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 1465.1747031746 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 0.016 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 0.031 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:-.2924,-.0586,3.6247;.3949,.7355,-2.9971;.0282,2.7381,-2.5308;-.5322,2.5518,2.7205;-.6561,2.3307,1.7737;-.8225,1.6881,.0978;-1.7365,1.315,.1704;.3783,2.8615,2.7696;-.8228,2.3533,-.6299;.9254,1.4695,-3.3562;1.7729,1.3651,-2.8845;-.5247,3.3639,-2.0088;-1.3568,3.4074,-2.4896;-3.2218,.5019,.412;-3.2296,-.1343,-.3211;-2.9786,-.05,1.1839;-2.7349,-1.6562,-1.4366;-3.1511,-2.2009,-2.1117;-2.3904,-2.279,-.7495;2.0245,1.3466,.7051;2.457,1.1884,-.1618;1.0877,1.4738,.4926;-2.3279,-1.198,2.3933;-2.954,-1.4925,3.0623;-1.5725,-.779,2.8899;-.3134,-.4575,-1.7426;-1.206,-.8659,-1.7801;-.3973,.241,-1.0662;3.1408,.8452,-1.7399;3.279,-.1349,-1.7465;4.0141,1.2322,-1.8616;1.7202,-.972,1.9387;1.9126,-.1035,1.4936;2.5504,-1.2464,2.3422;-1.6246,-3.1285,.5322;-.6933,-2.9723,.3039;-1.8161,-2.4969,1.255;1.0748,-2.3572,-.3494;1.3067,-1.9126,.4944;.593,-1.67,-.8645;3.4313,-1.8284,-1.6812;2.6169,-2.0941,-1.2002;.4581,-.4019,3.1005;3.2849,-2.1286,-2.5842;-.376,.8802,3.3528; 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 3236 GEPOL Volume 1721.5606 GEPOL Surface-area 1319.3084 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34609395 1465.17470317 -2609.52079712 -4499.44006510 1889.91926797 -0.10017877 -2281.41050294 1137.06440899 2.00640393 74.999918924876 74.999918924876 149.999837849751 -75.157597432976 -6.714241375069 -81.871838808045 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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25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020827678 -1144.219180467237 0.79233 0.22929 1.02162 -0.88349 -0.07703 -0.96052 -1.25996 -0.07715 -1.33710 1.93757 4.92490 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:-.2938,-.0493,3.6321;.3949,.7378,-3.015;.0256,2.73,-2.543;-.5312,2.5612,2.7198;-.6513,2.338,1.7745;-.8115,1.6901,.1015;-1.7249,1.3159,.1738;.3767,2.8751,2.7696;-.8131,2.3513,-.6294;.9295,1.4699,-3.3699;1.7712,1.3688,-2.8876;-.5268,3.3544,-2.0189;-1.3634,3.3889,-2.4927;-3.215,.5082,.4129;-3.2275,-.1266,-.3208;-2.9734,-.0446,1.1847;-2.737,-1.6541,-1.4333;-3.1533,-2.2009,-2.1067;-2.3945,-2.2756,-.7457;2.0149,1.3285,.7197;2.4487,1.1815,-.148;1.0779,1.4576,.5052;-2.3269,-1.1908,2.3969;-2.9564,-1.4832,3.0632;-1.5742,-.7713,2.8964;-.3149,-.462,-1.75;-1.2088,-.8686,-1.7802;-.391,.2369,-1.0741;3.134,.8561,-1.7335;3.2779,-.123,-1.7459;4.0038,1.2496,-1.854;1.7108,-.9925,1.943;1.9054,-.1253,1.4963;2.5383,-1.2697,2.349;-1.6242,-3.128,.5399;-.6937,-2.9779,.307;-1.8123,-2.4922,1.2597;1.0839,-2.3667,-.3621;1.3082,-1.9261,.485;.5975,-1.6818,-.8737;3.4387,-1.8134,-1.6891;2.6251,-2.0869,-1.212;.4534,-.4005,3.1094;3.2969,-2.1067,-2.5945;-.3734,.8878,3.3558; 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 1464.5954776840 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 3.029e-02 Time for diagonalization 0.015 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 0.030 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:-.2938,-.0493,3.6321;.3949,.7378,-3.015;.0256,2.73,-2.543;-.5312,2.5612,2.7198;-.6513,2.338,1.7745;-.8115,1.6901,.1015;-1.7249,1.3159,.1738;.3767,2.8751,2.7696;-.8131,2.3513,-.6294;.9295,1.4699,-3.3699;1.7712,1.3688,-2.8876;-.5268,3.3544,-2.0189;-1.3634,3.3889,-2.4927;-3.215,.5082,.4129;-3.2275,-.1266,-.3208;-2.9734,-.0446,1.1847;-2.737,-1.6541,-1.4333;-3.1533,-2.2009,-2.1067;-2.3945,-2.2756,-.7457;2.0149,1.3285,.7197;2.4487,1.1815,-.148;1.0779,1.4576,.5052;-2.3269,-1.1908,2.3969;-2.9564,-1.4832,3.0632;-1.5742,-.7713,2.8964;-.3149,-.462,-1.75;-1.2088,-.8686,-1.7802;-.391,.2369,-1.0741;3.134,.8561,-1.7335;3.2779,-.123,-1.7459;4.0038,1.2496,-1.854;1.7108,-.9925,1.943;1.9054,-.1253,1.4963;2.5383,-1.2697,2.349;-1.6242,-3.128,.5399;-.6937,-2.9779,.307;-1.8123,-2.4922,1.2597;1.0839,-2.3667,-.3621;1.3082,-1.9261,.485;.5975,-1.6818,-.8737;3.4387,-1.8134,-1.6891;2.6251,-2.0869,-1.212;.4534,-.4005,3.1094;3.2969,-2.1067,-2.5945;-.3734,.8878,3.3558; 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 3236 GEPOL Volume 1722.0236 GEPOL Surface-area 1320.0013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34582907 1464.59547768 -2608.94130675 -4498.25972357 1889.31841681 -0.10033105 -2281.42169810 1137.07586904 2.00639356 74.999928721255 74.999928721255 149.999857442509 -75.159181754017 -6.713985883135 -81.873167637151 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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25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020809038 -1144.219194189244 0.77366 0.21778 0.99143 -0.88684 -0.08166 -0.96850 -1.25817 -0.08184 -1.34001 1.92784 4.90018 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:-.2938,-.0493,3.6321;.3949,.7378,-3.015;.0256,2.73,-2.543;-.5312,2.5612,2.7198;-.6513,2.338,1.7745;-.8115,1.6901,.1015;-1.7249,1.3159,.1738;.3767,2.8751,2.7696;-.8131,2.3513,-.6294;.9295,1.4699,-3.3699;1.7712,1.3688,-2.8876;-.5268,3.3544,-2.0189;-1.3634,3.3889,-2.4927;-3.215,.5082,.4129;-3.2275,-.1266,-.3208;-2.9734,-.0446,1.1847;-2.737,-1.6541,-1.4333;-3.1533,-2.2009,-2.1067;-2.3945,-2.2756,-.7457;2.0149,1.3285,.7197;2.4487,1.1815,-.148;1.0779,1.4576,.5052;-2.3269,-1.1908,2.3969;-2.9564,-1.4832,3.0632;-1.5742,-.7713,2.8964;-.3149,-.462,-1.75;-1.2088,-.8686,-1.7802;-.391,.2369,-1.0741;3.134,.8561,-1.7335;3.2779,-.123,-1.7459;4.0038,1.2496,-1.854;1.7108,-.9925,1.943;1.9054,-.1253,1.4963;2.5383,-1.2697,2.349;-1.6242,-3.128,.5399;-.6937,-2.9779,.307;-1.8123,-2.4922,1.2597;1.0839,-2.3667,-.3621;1.3082,-1.9261,.485;.5975,-1.6818,-.8737;3.4387,-1.8134,-1.6891;2.6251,-2.0869,-1.212;.4534,-.4005,3.1094;3.2969,-2.1067,-2.5945;-.3734,.8878,3.3558; 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 1464.5954776840 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 3.029e-02 Time for diagonalization 0.015 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 0.030 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:-.2938,-.0493,3.6321;.3949,.7378,-3.015;.0256,2.73,-2.543;-.5312,2.5612,2.7198;-.6513,2.338,1.7745;-.8115,1.6901,.1015;-1.7249,1.3159,.1738;.3767,2.8751,2.7696;-.8131,2.3513,-.6294;.9295,1.4699,-3.3699;1.7712,1.3688,-2.8876;-.5268,3.3544,-2.0189;-1.3634,3.3889,-2.4927;-3.215,.5082,.4129;-3.2275,-.1266,-.3208;-2.9734,-.0446,1.1847;-2.737,-1.6541,-1.4333;-3.1533,-2.2009,-2.1067;-2.3945,-2.2756,-.7457;2.0149,1.3285,.7197;2.4487,1.1815,-.148;1.0779,1.4576,.5052;-2.3269,-1.1908,2.3969;-2.9564,-1.4832,3.0632;-1.5742,-.7713,2.8964;-.3149,-.462,-1.75;-1.2088,-.8686,-1.7802;-.391,.2369,-1.0741;3.134,.8561,-1.7335;3.2779,-.123,-1.7459;4.0038,1.2496,-1.854;1.7108,-.9925,1.943;1.9054,-.1253,1.4963;2.5383,-1.2697,2.349;-1.6242,-3.128,.5399;-.6937,-2.9779,.307;-1.8123,-2.4922,1.2597;1.0839,-2.3667,-.3621;1.3082,-1.9261,.485;.5975,-1.6818,-.8737;3.4387,-1.8134,-1.6891;2.6251,-2.0869,-1.212;.4534,-.4005,3.1094;3.2969,-2.1067,-2.5945;-.3734,.8878,3.3558; 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 3236 GEPOL Volume 1722.0236 GEPOL Surface-area 1320.0013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34588243 1464.59547768 -2608.94136012 -4498.26269010 1889.32132998 -0.10033261 -2281.42506691 1137.07918448 2.00639067 74.999928724385 74.999928724385 149.999857448769 -75.159278414660 -6.713989314275 -81.873267728935 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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