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:1.23,2.9827,-.9951;-1.9142,3.5468,.4388;-.1801,4.3801,1.3388;4.2845,-2.1952,.0578;4.8049,-2.5354,-.6762;3.463,.2463,-.7365;3.0887,.6853,.0593;4.0214,-1.2886,-.2245;2.695,.0339,-1.2764;-2.7121,2.9588,.4357;-3.4715,3.5351,.5641;-.5152,4.4605,.4409;.1186,3.9387,-.1071;-2.692,1.1061,-1.6424;-2.7492,1.8322,-.9917;-3.0352,.3302,-1.1556;-1.7645,-3.0293,-.4395;-1.1451,-2.713,-1.1252;-1.2244,-3.0128,.3714;-2.4672,.6729,1.9844;-2.5696,1.5298,1.5255;-2.8748,.03,1.3736;-3.4375,-1.0096,-.0284;-4.3346,-1.3566,-.0383;-2.8385,-1.7834,-.1917;1.8927,-3.4518,-.2661;2.7598,-3.0058,-.1395;1.4549,-2.969,-.9893;-.0696,.5537,-1.2975;-1.0208,.7604,-1.4758;-.0311,.351,-.3335;.1638,-2.6846,1.584;.3003,-3.1367,2.4225;.8781,-3.0059,.9711;.0767,.031,1.3824;.1373,-.9407,1.5105;-.8317,.2911,1.6758;.2743,-2.0115,-2.0837;.1814,-1.0535,-1.8702;.2492,-2.0756,-3.0432;2.3573,1.4591,1.4458;2.8687,1.2413,2.231;.7566,2.1438,-1.1817;1.5198,.9502,1.5249;1.8408,2.7445,-.287; 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 1442.8776002295 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 0.015 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:1.23,2.9827,-.9951;-1.9142,3.5468,.4388;-.1801,4.3801,1.3388;4.2845,-2.1952,.0578;4.8049,-2.5354,-.6762;3.463,.2463,-.7365;3.0887,.6853,.0593;4.0214,-1.2886,-.2245;2.695,.0339,-1.2764;-2.7121,2.9588,.4357;-3.4715,3.5351,.5641;-.5152,4.4605,.4409;.1186,3.9387,-.1071;-2.692,1.1061,-1.6424;-2.7492,1.8322,-.9917;-3.0352,.3302,-1.1556;-1.7645,-3.0293,-.4395;-1.1451,-2.713,-1.1252;-1.2244,-3.0128,.3714;-2.4672,.6729,1.9844;-2.5696,1.5298,1.5255;-2.8748,.03,1.3736;-3.4375,-1.0096,-.0284;-4.3346,-1.3566,-.0383;-2.8385,-1.7834,-.1917;1.8927,-3.4518,-.2661;2.7598,-3.0058,-.1395;1.4549,-2.969,-.9893;-.0696,.5537,-1.2975;-1.0208,.7604,-1.4758;-.0311,.351,-.3335;.1638,-2.6846,1.584;.3003,-3.1367,2.4225;.8781,-3.0059,.9711;.0767,.031,1.3824;.1373,-.9407,1.5105;-.8317,.2911,1.6758;.2743,-2.0115,-2.0837;.1814,-1.0535,-1.8702;.2492,-2.0756,-3.0432;2.3573,1.4591,1.4458;2.8687,1.2413,2.231;.7566,2.1438,-1.1817;1.5198,.9502,1.5249;1.8408,2.7445,-.287; 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 3194 GEPOL Volume 1719.9271 GEPOL Surface-area 1331.1237 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33966744 1442.87760023 -2587.21726767 -4455.37931255 1868.16204488 -0.10100679 -2281.44935558 1137.10968814 2.00635821 74.999936958608 74.999936958608 149.999873917216 -75.168662339842 -6.714175867351 -81.882838207193 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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3.6259 4.3038 4.4319 4.5516 5.0035 5.2447 5.7990 5.9501 6.4456 6.4827 6.7922 7.0092 7.5877 8.0565 8.4393 8.5149 8.7708 9.1545 9.2755 9.4249 9.4734 9.6072 9.7081 9.7533 10.0327 10.2301 10.2890 10.4161 21.6047 22.2192 22.4622 22.5211 22.7213 22.9251 23.3612 23.4200 23.6858 23.8008 24.0333 24.1944 24.3869 24.7066 24.7524 24.9898 25.1600 25.2282 25.4488 25.6316 25.8181 25.9492 26.2759 26.4081 26.4765 26.7649 26.9216 27.3736 27.5047 27.6963 27.8441 28.0587 28.2660 28.5411 28.6853 28.9563 29.1229 29.4146 29.8805 30.1191 30.3069 30.5181 30.6165 30.8538 31.1250 31.5095 31.7729 31.9217 31.9950 32.2475 32.4559 32.5820 32.6659 32.8549 33.1964 33.2490 33.3891 33.7454 33.8783 34.1234 34.2870 34.4448 34.9810 35.2661 35.4998 36.1114 36.9235 37.2809 37.7733 38.2267 38.6111 39.9735 40.3655 40.6502 41.0848 46.7245 47.1169 47.6532 47.9452 48.1087 48.1636 48.2069 48.3051 48.3245 48.3657 48.3930 48.4356 48.4687 48.5059 48.5468 48.5650 48.5978 48.6349 48.6480 48.6611 48.7208 48.7294 48.7638 48.8128 48.8381 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0.463253 -0.946252 0.453767 0.454375 -0.935512 0.454721 0.454882 -0.945227 0.455990 0.453121 -0.904277 0.466574 0.472471 -0.950526 0.454406 0.453551 -0.940592 0.459256 0.463734 -0.903959 0.468489 0.470465 -0.944150 0.467303 0.463829 -0.900819 0.473853 0.467665 -0.909922 0.464815 0.459544 0.472166 0.452961 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 8.9212 0.5273 0.5408 8.9183 0.5433 8.9168 0.5364 0.5386 0.5466 8.9026 0.5327 8.9154 0.5367 8.9463 0.5462 0.5456 8.9355 0.5453 0.5451 8.9452 0.5440 0.5469 8.9043 0.5334 0.5275 8.9505 0.5456 0.5464 8.9406 0.5407 0.5363 8.9040 0.5315 0.5295 8.9442 0.5327 0.5362 8.9008 0.5261 0.5323 8.9099 0.5352 0.5405 0.5278 0.5470 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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38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020304050 -1144.216785252328 -0.59347 -0.00168 -0.59515 -0.60841 0.11282 -0.49559 1.01319 0.09834 1.11153 1.35474 3.44348 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:1.2306,2.9829,-.9981;-1.9138,3.546,.443;-.179,4.3826,1.336;4.2847,-2.1951,.0599;4.8094,-2.5336,-.6721;3.4607,.2457,-.7379;3.0875,.6839,.0592;4.0204,-1.2887,-.2237;2.6914,.0318,-1.2753;-2.7126,2.9593,.4351;-3.4715,3.5363,.5637;-.5153,4.4603,.4377;.1196,3.9387,-.109;-2.6922,1.1062,-1.6427;-2.7502,1.8321,-.9917;-3.0366,.331,-1.1556;-1.7651,-3.0289,-.4406;-1.1456,-2.7124,-1.1259;-1.224,-3.0136,.3696;-2.4687,.6727,1.9874;-2.5705,1.529,1.5267;-2.876,.0305,1.3752;-3.439,-1.0095,-.0271;-4.3356,-1.3578,-.0373;-2.8392,-1.7825,-.1921;1.8941,-3.4529,-.2683;2.7608,-3.0064,-.141;1.4574,-2.968,-.9907;-.0702,.554,-1.2961;-1.0214,.7602,-1.4748;-.0327,.3508,-.3322;.1651,-2.6847,1.5826;.3004,-3.1374,2.4208;.8781,-3.0075,.9694;.0757,.0314,1.3834;.1372,-.9403,1.5112;-.8323,.2908,1.6778;.2749,-2.0114,-2.0842;.1826,-1.0533,-1.8702;.2496,-2.0744,-3.0438;2.3573,1.4582,1.4475;2.8694,1.2407,2.2324;.7593,2.1423,-1.1814;1.5196,.9498,1.5272;1.8443,2.7477,-.2919; 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 1442.6572418748 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 3.030e-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 0.019 sec Total time needed 0.036 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:1.2306,2.9829,-.9981;-1.9138,3.546,.443;-.179,4.3826,1.336;4.2847,-2.1951,.0599;4.8094,-2.5336,-.6721;3.4607,.2457,-.7379;3.0875,.6839,.0592;4.0204,-1.2887,-.2237;2.6914,.0318,-1.2753;-2.7126,2.9593,.4351;-3.4715,3.5363,.5637;-.5153,4.4603,.4377;.1196,3.9387,-.109;-2.6922,1.1062,-1.6427;-2.7502,1.8321,-.9917;-3.0366,.331,-1.1556;-1.7651,-3.0289,-.4406;-1.1456,-2.7124,-1.1259;-1.224,-3.0136,.3696;-2.4687,.6727,1.9874;-2.5705,1.529,1.5267;-2.876,.0305,1.3752;-3.439,-1.0095,-.0271;-4.3356,-1.3578,-.0373;-2.8392,-1.7825,-.1921;1.8941,-3.4529,-.2683;2.7608,-3.0064,-.141;1.4574,-2.968,-.9907;-.0702,.554,-1.2961;-1.0214,.7602,-1.4748;-.0327,.3508,-.3322;.1651,-2.6847,1.5826;.3004,-3.1374,2.4208;.8781,-3.0075,.9694;.0757,.0314,1.3834;.1372,-.9403,1.5112;-.8323,.2908,1.6778;.2749,-2.0114,-2.0842;.1826,-1.0533,-1.8702;.2496,-2.0744,-3.0438;2.3573,1.4582,1.4475;2.8694,1.2407,2.2324;.7593,2.1423,-1.1814;1.5196,.9498,1.5272;1.8443,2.7477,-.2919; 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 3195 GEPOL Volume 1720.3012 GEPOL Surface-area 1331.6891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33956635 1442.65724187 -2586.99680822 -4454.94151284 1867.94470461 -0.10106239 -2281.44423132 1137.10466497 2.00636256 74.999935493495 74.999935493495 149.999870986990 -75.168022819430 -6.714009565617 -81.882032385047 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 -0.9210 0.4726 0.4592 -0.9183 0.4567 -0.9167 0.4635 0.4613 0.4534 -0.9026 0.4673 -0.9153 0.4632 -0.9461 0.4538 0.4543 -0.9354 0.4547 0.4548 -0.9450 0.4558 0.4530 -0.9042 0.4665 0.4724 -0.9505 0.4543 0.4535 -0.9406 0.4592 0.4638 -0.9039 0.4685 0.4704 -0.9440 0.4673 0.4638 -0.9007 0.4738 0.4677 -0.9100 0.4647 0.4596 0.4721 0.4529 1.6266 0.8027 0.7735 1.6229 0.7755 1.6261 0.8119 0.8140 0.7860 1.6823 0.7661 1.6307 0.8130 1.6017 0.8170 0.8173 1.6128 0.8159 0.8139 1.6025 0.8155 0.8174 1.6794 0.7670 0.8032 1.5909 0.8240 0.8137 1.6509 0.8200 0.8089 1.6810 0.7661 0.8039 1.6429 0.8064 0.8146 1.6810 0.7989 0.7666 1.6526 0.7690 0.8142 0.7992 0.7994 1.6266 0.8027 0.7735 1.6229 0.7755 1.6261 0.8119 0.8140 0.7860 1.6823 0.7661 1.6307 0.8130 1.6017 0.8170 0.8173 1.6128 0.8159 0.8139 1.6025 0.8155 0.8174 1.6794 0.7670 0.8032 1.5909 0.8240 0.8137 1.6509 0.8200 0.8089 1.6810 0.7661 0.8039 1.6429 0.8064 0.8146 1.6810 0.7989 0.7666 1.6526 0.7690 0.8142 0.7992 0.7994 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1658 0.6719 0.7452 0.6232 0.1774 0.7735 0.7765 0.6520 0.1635 0.6570 0.1610 0.7689 0.1518 0.7642 0.1261 0.1292 0.6476 0.6893 0.6845 0.1812 0.1311 0.6901 0.6959 0.1807 0.1260 0.1186 0.6855 0.6918 0.1799 0.1234 0.7649 0.6199 0.6601 0.6988 0.1860 0.1127 0.6362 0.6450 0.1563 0.1411 0.1560 0.7630 0.6148 0.1470 0.6553 0.6321 0.1406 0.6373 0.7645 0.7672 0.6533 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 5 6 5 7 5 8 6 40 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 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020297489 -1144.216775829933 -0.58357 -0.00211 -0.58568 -0.60614 0.11312 -0.49302 1.02135 0.09773 1.11908 1.35589 3.44639 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:1.2349,2.9836,-1.0066;-1.9132,3.5453,.4358;-.1751,4.3853,1.3286;4.2863,-2.1938,.067;4.8194,-2.5289,-.6608;3.4536,.2424,-.7397;3.0825,.6813,.0586;4.019,-1.2885,-.2196;2.6818,.0261,-1.2728;-2.7131,2.9598,.4384;-3.4703,3.5395,.5645;-.5142,4.4601,.4303;.1212,3.9385,-.1156;-2.6936,1.1076,-1.6424;-2.7526,1.8318,-.989;-3.0395,.3329,-1.1555;-1.7665,-3.0275,-.4451;-1.1465,-2.7099,-1.1291;-1.2244,-3.0143,.3643;-2.473,.6711,1.996;-2.5746,1.5267,1.5334;-2.8807,.0314,1.3808;-3.4429,-1.0093,-.0238;-4.3384,-1.3601,-.0338;-2.8417,-1.7815,-.1893;1.8988,-3.4564,-.2742;2.7649,-3.0088,-.146;1.4647,-2.968,-.9959;-.0719,.5555,-1.292;-1.023,.7613,-1.4713;-.0359,.3516,-.3281;.1679,-2.6865,1.5776;.3019,-3.1406,2.415;.8815,-3.007,.965;.073,.0318,1.3868;.1357,-.9398,1.5131;-.8342,.2902,1.6833;.2782,-2.01,-2.0853;.1839,-1.0522,-1.8704;.2521,-2.0706,-3.0451;2.3574,1.4558,1.4526;2.8707,1.2375,2.2365;.7633,2.1421,-1.1835;1.5188,.9489,1.533;1.8525,2.7519,-.3034; 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 1442.0372037408 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 0.015 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 0.031 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:1.2349,2.9836,-1.0066;-1.9132,3.5453,.4358;-.1751,4.3853,1.3286;4.2863,-2.1938,.067;4.8194,-2.5289,-.6608;3.4536,.2424,-.7397;3.0825,.6813,.0586;4.019,-1.2885,-.2196;2.6818,.0261,-1.2728;-2.7131,2.9598,.4384;-3.4703,3.5395,.5645;-.5142,4.4601,.4303;.1212,3.9385,-.1156;-2.6936,1.1076,-1.6424;-2.7526,1.8318,-.989;-3.0395,.3329,-1.1555;-1.7665,-3.0275,-.4451;-1.1465,-2.7099,-1.1291;-1.2244,-3.0143,.3643;-2.473,.6711,1.996;-2.5746,1.5267,1.5334;-2.8807,.0314,1.3808;-3.4429,-1.0093,-.0238;-4.3384,-1.3601,-.0338;-2.8417,-1.7815,-.1893;1.8988,-3.4564,-.2742;2.7649,-3.0088,-.146;1.4647,-2.968,-.9959;-.0719,.5555,-1.292;-1.023,.7613,-1.4713;-.0359,.3516,-.3281;.1679,-2.6865,1.5776;.3019,-3.1406,2.415;.8815,-3.007,.965;.073,.0318,1.3868;.1357,-.9398,1.5131;-.8342,.2902,1.6833;.2782,-2.01,-2.0853;.1839,-1.0522,-1.8704;.2521,-2.0706,-3.0451;2.3574,1.4558,1.4526;2.8707,1.2375,2.2365;.7633,2.1421,-1.1835;1.5188,.9489,1.533;1.8525,2.7519,-.3034; 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 3199 GEPOL Volume 1721.3399 GEPOL Surface-area 1333.3810 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33933361 1442.03720374 -2586.37653735 -4453.70028392 1867.32374657 -0.10110827 -2281.43503192 1137.09569830 2.00637030 74.999930656167 74.999930656167 149.999861312335 -75.166552029548 -6.713547639327 -81.880099668876 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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1.6509 0.8200 0.8089 1.6809 0.7660 0.8043 1.6434 0.8064 0.8147 1.6812 0.7989 0.7666 1.6517 0.7693 0.8142 0.7995 0.7991 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1654 0.6719 0.7463 0.6235 0.1772 0.7735 0.7766 0.6520 0.1634 0.6573 0.1609 0.7688 0.1516 0.7643 0.1261 0.1285 0.6480 0.6894 0.6852 0.1811 0.1307 0.6905 0.6963 0.1803 0.1258 0.1183 0.6864 0.6922 0.1794 0.1232 0.7650 0.6205 0.6606 0.6992 0.1857 0.1126 0.6364 0.6451 0.1559 0.1410 0.1560 0.7630 0.6157 0.1466 0.6556 0.6327 0.1403 0.6377 0.7645 0.7674 0.6539 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 5 6 5 7 5 8 6 40 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 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020280295 -1144.216793454516 -0.57125 -0.00375 -0.57501 -0.59642 0.11423 -0.48219 1.01824 0.09748 1.11572 1.34461 3.41772 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:1.2349,2.9836,-1.0066;-1.9132,3.5453,.4358;-.1751,4.3853,1.3286;4.2863,-2.1938,.067;4.8194,-2.5289,-.6608;3.4536,.2424,-.7397;3.0825,.6813,.0586;4.019,-1.2885,-.2196;2.6818,.0261,-1.2728;-2.7131,2.9598,.4384;-3.4703,3.5395,.5645;-.5142,4.4601,.4303;.1212,3.9385,-.1156;-2.6936,1.1076,-1.6424;-2.7526,1.8318,-.989;-3.0395,.3329,-1.1555;-1.7665,-3.0275,-.4451;-1.1465,-2.7099,-1.1291;-1.2244,-3.0143,.3643;-2.473,.6711,1.996;-2.5746,1.5267,1.5334;-2.8807,.0314,1.3808;-3.4429,-1.0093,-.0238;-4.3384,-1.3601,-.0338;-2.8417,-1.7815,-.1893;1.8988,-3.4564,-.2742;2.7649,-3.0088,-.146;1.4647,-2.968,-.9959;-.0719,.5555,-1.292;-1.023,.7613,-1.4713;-.0359,.3516,-.3281;.1679,-2.6865,1.5776;.3019,-3.1406,2.415;.8815,-3.007,.965;.073,.0318,1.3868;.1357,-.9398,1.5131;-.8342,.2902,1.6833;.2782,-2.01,-2.0853;.1839,-1.0522,-1.8704;.2521,-2.0706,-3.0451;2.3574,1.4558,1.4526;2.8707,1.2375,2.2365;.7633,2.1421,-1.1835;1.5188,.9489,1.533;1.8525,2.7519,-.3034; 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 1442.0372037408 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 0.016 sec Total time needed 0.033 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:1.2349,2.9836,-1.0066;-1.9132,3.5453,.4358;-.1751,4.3853,1.3286;4.2863,-2.1938,.067;4.8194,-2.5289,-.6608;3.4536,.2424,-.7397;3.0825,.6813,.0586;4.019,-1.2885,-.2196;2.6818,.0261,-1.2728;-2.7131,2.9598,.4384;-3.4703,3.5395,.5645;-.5142,4.4601,.4303;.1212,3.9385,-.1156;-2.6936,1.1076,-1.6424;-2.7526,1.8318,-.989;-3.0395,.3329,-1.1555;-1.7665,-3.0275,-.4451;-1.1465,-2.7099,-1.1291;-1.2244,-3.0143,.3643;-2.473,.6711,1.996;-2.5746,1.5267,1.5334;-2.8807,.0314,1.3808;-3.4429,-1.0093,-.0238;-4.3384,-1.3601,-.0338;-2.8417,-1.7815,-.1893;1.8988,-3.4564,-.2742;2.7649,-3.0088,-.146;1.4647,-2.968,-.9959;-.0719,.5555,-1.292;-1.023,.7613,-1.4713;-.0359,.3516,-.3281;.1679,-2.6865,1.5776;.3019,-3.1406,2.415;.8815,-3.007,.965;.073,.0318,1.3868;.1357,-.9398,1.5131;-.8342,.2902,1.6833;.2782,-2.01,-2.0853;.1839,-1.0522,-1.8704;.2521,-2.0706,-3.0451;2.3574,1.4558,1.4526;2.8707,1.2375,2.2365;.7633,2.1421,-1.1835;1.5188,.9489,1.533;1.8525,2.7519,-.3034; 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 3199 GEPOL Volume 1721.3399 GEPOL Surface-area 1333.3810 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.33936974 1442.03720374 -2586.37657348 -4453.70203769 1867.32546422 -0.10110715 -2281.43735165 1137.09798192 2.00636831 74.999930657300 74.999930657300 149.999861314600 -75.166613811723 -6.713549049034 -81.880162860757 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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