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:1.3118,2.9286,-.6845;-1.9334,3.5582,.4992;-.6418,5.2179,.0625;2.8296,-2.4629,-1.2578;3.4861,-2.923,-1.791;3.3952,.1682,-1.1133;3.1799,.3134,-.1664;3.1009,-1.5113,-1.2605;2.6454,.5503,-1.5887;-2.7442,2.9932,.4198;-3.4956,3.5777,.5602;-.5163,4.4403,.6157;.163,3.9044,.1414;-2.702,1.2026,-1.7276;-2.7729,1.9001,-1.0486;-2.9927,.3925,-1.2629;-1.4727,-2.9673,-.5656;-.8538,-2.627,-1.2514;-.9409,-2.9773,.2497;-2.5719,.6834,1.9233;-2.6618,1.5439,1.466;-2.9222,.0396,1.2799;-3.275,-1.0396,-.1909;-4.1384,-1.4562,-.2709;-2.6091,-1.7627,-.3375;2.8329,-2.5886,1.5096;2.9051,-2.664,.5367;2.8922,-1.6337,1.6704;-.073,.628,-1.3336;-1.0082,.858,-1.5474;-.096,.3297,-.3964;.1536,-2.774,1.7172;-.0797,-3.0057,2.6226;1.1419,-2.789,1.6773;-.0433,-.0453,1.3157;-.0476,-1.0146,1.4612;-.9214,.2783,1.6315;.2906,-1.9232,-2.3705;.1959,-.9917,-2.0827;1.1626,-2.1939,-2.0297;2.6302,.3496,1.5272;2.9112,1.0505,2.1259;.8074,2.1438,-.9889;1.6479,.3614,1.5323;1.8858,2.5795,.0066; 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 1454.4819815513 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 3.119e-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:1.3118,2.9286,-.6845;-1.9334,3.5582,.4992;-.6418,5.2179,.0625;2.8296,-2.4629,-1.2578;3.4861,-2.923,-1.791;3.3952,.1682,-1.1133;3.1799,.3134,-.1664;3.1009,-1.5113,-1.2605;2.6454,.5503,-1.5887;-2.7442,2.9932,.4198;-3.4956,3.5777,.5602;-.5163,4.4403,.6157;.163,3.9044,.1414;-2.702,1.2026,-1.7276;-2.7729,1.9001,-1.0486;-2.9927,.3925,-1.2629;-1.4727,-2.9673,-.5656;-.8538,-2.627,-1.2514;-.9409,-2.9773,.2497;-2.5719,.6834,1.9233;-2.6618,1.5439,1.466;-2.9222,.0396,1.2799;-3.275,-1.0396,-.1909;-4.1384,-1.4562,-.2709;-2.6091,-1.7627,-.3375;2.8329,-2.5886,1.5096;2.9051,-2.664,.5367;2.8922,-1.6337,1.6704;-.073,.628,-1.3336;-1.0082,.858,-1.5474;-.096,.3297,-.3964;.1536,-2.774,1.7172;-.0797,-3.0057,2.6226;1.1419,-2.789,1.6773;-.0433,-.0453,1.3157;-.0476,-1.0146,1.4612;-.9214,.2783,1.6315;.2906,-1.9232,-2.3705;.1959,-.9917,-2.0827;1.1626,-2.1939,-2.0297;2.6302,.3496,1.5272;2.9112,1.0505,2.1259;.8074,2.1438,-.9889;1.6479,.3614,1.5323;1.8858,2.5795,.0066; 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 3218 GEPOL Volume 1722.8969 GEPOL Surface-area 1329.8772 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34346928 1454.48198155 -2598.82545083 -4478.57424201 1879.74879118 -0.10536459 -2281.39258789 1137.04911861 2.00641516 74.999874392273 74.999874392273 149.999748784546 -75.158244316096 -6.712581668410 -81.870825984506 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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3.6689 4.1226 4.3396 4.6703 5.0345 5.6531 5.8325 5.9059 6.2995 6.4489 6.9593 7.3484 7.6002 8.1151 8.3746 8.4497 8.7618 9.0210 9.1377 9.3361 9.4394 9.6088 9.6968 9.7572 9.9505 9.9996 10.1500 10.3370 21.6780 22.1523 22.2759 22.6252 22.6526 22.8855 23.2695 23.3635 23.7618 23.8049 24.1914 24.4484 24.5433 24.6248 24.8073 25.0478 25.2016 25.3160 25.4031 25.5667 25.7573 25.8900 26.2446 26.3816 26.5267 26.9413 27.0452 27.4641 27.6048 27.6636 27.9837 28.0812 28.2250 28.4510 28.7514 29.0781 29.3657 29.4835 29.9090 30.0282 30.1824 30.6470 30.8150 30.9469 31.1822 31.2418 31.6562 31.9801 32.0158 32.2542 32.4263 32.5210 32.7339 32.9577 33.1018 33.2120 33.4367 33.6138 33.8860 34.1949 34.2833 34.5382 35.2014 35.2700 36.2291 36.4837 36.9535 37.5545 37.9304 38.7050 39.3230 39.9196 40.2672 40.6865 40.7862 46.1275 47.2228 47.6090 47.8902 48.0163 48.1188 48.1555 48.2290 48.3127 48.3744 48.4198 48.4541 48.4745 48.5042 48.5291 48.5798 48.6013 48.6040 48.6346 48.6420 48.6852 48.6952 48.7622 48.7744 48.8033 48.8307 48.8483 48.8897 48.9697 48.9963 49.0500 49.0814 49.1374 49.1410 49.2227 49.3804 49.4201 49.5013 49.9269 50.5548 50.6486 50.7824 51.4439 51.9640 52.4169 52.6364 52.9766 53.2341 53.3112 53.7036 53.7355 54.1330 54.3971 54.6194 54.7665 55.1238 55.3193 55.6134 56.2891 56.4064 67.7600 68.0140 68.1531 68.7208 69.0768 69.3650 69.5204 69.5962 69.7643 69.8760 70.2518 70.6189 71.1228 71.9868 72.6537 73.5465 73.9446 74.0828 74.2128 74.5265 74.6101 74.7849 75.0682 75.2139 75.2385 75.6650 75.9021 76.2033 76.2262 76.8432 686.6747 688.1119 689.6314 690.2980 691.4849 692.2144 693.7222 694.0874 695.1132 695.3253 695.5977 696.1519 696.6059 696.7921 697.4978 -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 -0.912394 0.472737 0.460432 -0.897127 0.468862 -0.910786 0.466613 0.469518 0.455336 -0.902283 0.467431 -0.915557 0.464394 -0.945355 0.452998 0.453065 -0.951448 0.450852 0.456692 -0.945315 0.456171 0.451475 -0.905098 0.465031 0.469294 -0.928725 0.458235 0.449979 -0.937707 0.456584 0.460512 -0.900106 0.468983 0.469265 -0.941988 0.463410 0.463435 -0.948107 0.451842 0.449376 -0.895580 0.471845 0.464415 0.475849 0.452943 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 8.9124 0.5273 0.5396 8.8971 0.5311 8.9108 0.5334 0.5305 0.5447 8.9023 0.5326 8.9156 0.5356 8.9454 0.5470 0.5469 8.9514 0.5491 0.5433 8.9453 0.5438 0.5485 8.9051 0.5350 0.5307 8.9287 0.5418 0.5500 8.9377 0.5434 0.5395 8.9001 0.5310 0.5307 8.9420 0.5366 0.5366 8.9481 0.5482 0.5506 8.8956 0.5282 0.5356 0.5242 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 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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 -0.020756533 -1144.219401469235 -0.06754 0.44533 0.37779 1.55109 0.21912 1.77021 1.60712 0.32537 1.93249 2.64781 6.73020 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:1.3098,2.923,-.684;-1.9312,3.5575,.4935;-.6414,5.2156,.0598;2.8279,-2.459,-1.2557;3.4845,-2.9198,-1.7878;3.3991,.168,-1.1108;3.1693,.3165,-.1694;3.0973,-1.508,-1.2639;2.6651,.5604,-1.5958;-2.7428,2.9933,.4198;-3.4923,3.5797,.5613;-.5149,4.4398,.6148;.1635,3.9027,.1415;-2.7024,1.1991,-1.7266;-2.7706,1.8968,-1.0473;-2.9936,.39,-1.2611;-1.4715,-2.9647,-.5689;-.8528,-2.6206,-1.2527;-.9404,-2.977,.2467;-2.5704,.6811,1.9241;-2.6587,1.5417,1.4669;-2.9205,.0379,1.2798;-3.2783,-1.0428,-.1901;-4.1413,-1.4603,-.2691;-2.612,-1.7665,-.3289;2.8291,-2.5913,1.5124;2.9034,-2.6616,.5395;2.8911,-1.6373,1.6767;-.0732,.6291,-1.3352;-1.0084,.8682,-1.5396;-.0904,.3278,-.3983;.1524,-2.7711,1.7186;-.0816,-3.0039,2.6225;1.1405,-2.788,1.6789;-.0437,-.0452,1.3114;-.0487,-1.0138,1.461;-.921,.2801,1.6278;.2904,-1.9228,-2.3749;.1911,-.9921,-2.0879;1.1618,-2.1892,-2.0294;2.632,.3495,1.5271;2.9076,1.0545,2.1214;.8064,2.1365,-.9856;1.6505,.3518,1.5357;1.8844,2.5765,.0067; 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 1454.7410707322 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 3.113e-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:1.3098,2.923,-.684;-1.9312,3.5575,.4935;-.6414,5.2156,.0598;2.8279,-2.459,-1.2557;3.4845,-2.9198,-1.7878;3.3991,.168,-1.1108;3.1693,.3165,-.1694;3.0973,-1.508,-1.2639;2.6651,.5604,-1.5958;-2.7428,2.9933,.4198;-3.4923,3.5797,.5613;-.5149,4.4398,.6148;.1635,3.9027,.1415;-2.7024,1.1991,-1.7266;-2.7706,1.8968,-1.0473;-2.9936,.39,-1.2611;-1.4715,-2.9647,-.5689;-.8528,-2.6206,-1.2527;-.9404,-2.977,.2467;-2.5704,.6811,1.9241;-2.6587,1.5417,1.4669;-2.9205,.0379,1.2798;-3.2783,-1.0428,-.1901;-4.1413,-1.4603,-.2691;-2.612,-1.7665,-.3289;2.8291,-2.5913,1.5124;2.9034,-2.6616,.5395;2.8911,-1.6373,1.6767;-.0732,.6291,-1.3352;-1.0084,.8682,-1.5396;-.0904,.3278,-.3983;.1524,-2.7711,1.7186;-.0816,-3.0039,2.6225;1.1405,-2.788,1.6789;-.0437,-.0452,1.3114;-.0487,-1.0138,1.461;-.921,.2801,1.6278;.2904,-1.9228,-2.3749;.1911,-.9921,-2.0879;1.1618,-2.1892,-2.0294;2.632,.3495,1.5271;2.9076,1.0545,2.1214;.8064,2.1365,-.9856;1.6505,.3518,1.5357;1.8844,2.5765,.0067; 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 3215 GEPOL Volume 1722.3506 GEPOL Surface-area 1329.3056 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34350148 1454.74107073 -2599.08457221 -4479.06192241 1879.97735019 -0.10555541 -2281.41528182 1137.07178033 2.00639513 74.999868280992 74.999868280992 149.999736561984 -75.161412174457 -6.712871525354 -81.874283699811 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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48.8299 48.8522 48.8897 48.9636 48.9956 49.0483 49.0841 49.1217 49.1405 49.2152 49.3875 49.4243 49.5072 49.9232 50.5390 50.6506 50.7841 51.4445 51.9702 52.4157 52.6360 52.9703 53.2411 53.3084 53.7073 53.7359 54.1352 54.3986 54.6007 54.7812 55.1396 55.3160 55.6133 56.3024 56.4106 67.8775 68.0332 68.2838 68.7558 69.0883 69.3942 69.5344 69.6257 69.7953 69.8854 70.2617 70.6405 71.1249 71.9908 72.7076 73.6078 73.9778 74.1284 74.2333 74.5402 74.6232 74.8288 75.1133 75.2499 75.2838 75.6842 75.9154 76.2040 76.2557 76.8469 686.6943 688.1329 689.6597 690.3195 691.5004 692.2189 693.7508 694.1138 695.1369 695.3499 695.6173 696.1560 696.6272 696.8043 697.5282 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 -0.912996 0.472584 0.460440 -0.897147 0.468788 -0.910710 0.466540 0.469784 0.455411 -0.902317 0.467360 -0.915500 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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 -0.9130 0.4726 0.4604 -0.8971 0.4688 -0.9107 0.4665 0.4698 0.4554 -0.9023 0.4674 -0.9155 0.4644 -0.9451 0.4531 0.4531 -0.9514 0.4508 0.4566 -0.9450 0.4562 0.4515 -0.9051 0.4650 0.4693 -0.9282 0.4583 0.4500 -0.9383 0.4565 0.4608 -0.9002 0.4688 0.4694 -0.9422 0.4636 0.4634 -0.9477 0.4518 0.4494 -0.8956 0.4718 0.4644 0.4757 0.4527 1.6334 0.8029 0.7721 1.6905 0.7655 1.6372 0.8055 0.8029 0.7870 1.6823 0.7661 1.6306 0.8105 1.6012 0.8173 0.8184 1.5933 0.8267 0.8117 1.6023 0.8159 0.8181 1.6755 0.7680 0.8082 1.6196 0.8129 0.8133 1.6510 0.8222 0.8129 1.6813 0.7651 0.8060 1.6413 0.8083 0.8165 1.5924 0.8202 0.8216 1.6879 0.7632 0.8103 0.7936 0.7889 1.6334 0.8029 0.7721 1.6905 0.7655 1.6372 0.8055 0.8029 0.7870 1.6823 0.7661 1.6306 0.8105 1.6012 0.8173 0.8184 1.5933 0.8267 0.8117 1.6023 0.8159 0.8181 1.6755 0.7680 0.8082 1.6196 0.8129 0.8133 1.6510 0.8222 0.8129 1.6813 0.7651 0.8060 1.6413 0.8083 0.8165 1.5924 0.8202 0.8216 1.6879 0.7632 0.8103 0.7936 0.7889 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1606 0.6618 0.7656 0.6240 0.1765 0.7731 0.7640 0.6315 0.1330 0.1236 0.6698 0.1663 0.7634 0.1324 0.7641 0.1229 0.1320 0.6502 0.6928 0.6869 0.1761 0.1294 0.6614 0.6983 0.1839 0.1658 0.1103 0.6830 0.6966 0.1778 0.1189 0.7663 0.6209 0.6814 0.7202 0.1752 0.6447 0.6504 0.1365 0.1456 0.1521 0.7632 0.6288 0.1413 0.6595 0.6363 0.1348 0.6817 0.6973 0.7604 0.6519 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 39 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 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 -0.020763388 -1144.219495085634 -0.06253 0.44414 0.38161 1.56815 0.21226 1.78041 1.61367 0.32514 1.93881 2.65979 6.76065 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:1.3087,2.9156,-.6835;-1.9276,3.5556,.4954;-.6405,5.213,.054;2.8236,-2.4523,-1.2534;3.4804,-2.915,-1.7834;3.4068,.1705,-1.1105;3.167,.3183,-.1723;3.0976,-1.5032,-1.26;2.6864,.5754,-1.6023;-2.7405,2.9943,.4193;-3.4877,3.5828,.5624;-.512,4.44,.6119;.1646,3.9006,.1395;-2.7018,1.1968,-1.7227;-2.7724,1.8941,-1.0434;-2.9937,.3875,-1.2583;-1.4708,-2.9617,-.5716;-.8512,-2.6167,-1.2542;-.9405,-2.9763,.2443;-2.5676,.679,1.9248;-2.657,1.5392,1.4674;-2.9202,.0356,1.2818;-3.2828,-1.0463,-.1857;-4.1436,-1.468,-.2655;-2.6125,-1.7645,-.3304;2.8245,-2.5958,1.5162;2.898,-2.6603,.5428;2.8907,-1.6428,1.6844;-.0737,.6324,-1.3344;-1.0109,.8654,-1.5378;-.0896,.3268,-.3984;.1505,-2.7682,1.7211;-.0851,-3.0012,2.624;1.1386,-2.7867,1.6822;-.0437,-.0467,1.3066;-.049,-1.0151,1.4574;-.9203,.2787,1.6254;.2888,-1.9198,-2.3791;.1898,-.9891,-2.0939;1.1605,-2.1842,-2.0326;2.6326,.3485,1.5266;2.9028,1.0599,2.1148;.8043,2.1287,-.9836;1.6519,.3477,1.5315;1.8818,2.57,.0082; 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 1455.0653896478 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 3.110e-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:1.3087,2.9156,-.6835;-1.9276,3.5556,.4954;-.6405,5.213,.054;2.8236,-2.4523,-1.2534;3.4804,-2.915,-1.7834;3.4068,.1705,-1.1105;3.167,.3183,-.1723;3.0976,-1.5032,-1.26;2.6864,.5754,-1.6023;-2.7405,2.9943,.4193;-3.4877,3.5828,.5624;-.512,4.44,.6119;.1646,3.9006,.1395;-2.7018,1.1968,-1.7227;-2.7724,1.8941,-1.0434;-2.9937,.3875,-1.2583;-1.4708,-2.9617,-.5716;-.8512,-2.6167,-1.2542;-.9405,-2.9763,.2443;-2.5676,.679,1.9248;-2.657,1.5392,1.4674;-2.9202,.0356,1.2818;-3.2828,-1.0463,-.1857;-4.1436,-1.468,-.2655;-2.6125,-1.7645,-.3304;2.8245,-2.5958,1.5162;2.898,-2.6603,.5428;2.8907,-1.6428,1.6844;-.0737,.6324,-1.3344;-1.0109,.8654,-1.5378;-.0896,.3268,-.3984;.1505,-2.7682,1.7211;-.0851,-3.0012,2.624;1.1386,-2.7867,1.6822;-.0437,-.0467,1.3066;-.049,-1.0151,1.4574;-.9203,.2787,1.6254;.2888,-1.9198,-2.3791;.1898,-.9891,-2.0939;1.1605,-2.1842,-2.0326;2.6326,.3485,1.5266;2.9028,1.0599,2.1148;.8043,2.1287,-.9836;1.6519,.3477,1.5315;1.8818,2.57,.0082; 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 3217 GEPOL Volume 1721.9905 GEPOL Surface-area 1328.9747 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34354174 1455.06538965 -2599.40893139 -4479.70334940 1880.29441801 -0.10544306 -2281.43197512 1137.08843338 2.00638043 74.999871018451 74.999871018451 149.999742036901 -75.163585796907 -6.713123362108 -81.876709159016 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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33 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 -0.020771479 -1144.219550356341 -0.06040 0.44149 0.38109 1.56755 0.20294 1.77048 1.60530 0.32530 1.93060 2.64708 6.72835 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:1.3082,2.9038,-.6837;-1.9228,3.5539,.4921;-.6376,5.2085,.0447;2.817,-2.4419,-1.2482;3.4736,-2.9076,-1.7759;3.4223,.175,-1.1093;3.1716,.3219,-.1739;3.0928,-1.4934,-1.2594;2.719,.5983,-1.6109;-2.7373,2.9945,.4204;-3.4818,3.5861,.5645;-.5069,4.4392,.6072;.168,3.8964,.1365;-2.702,1.1924,-1.7162;-2.7728,1.8906,-1.0377;-2.9973,.3844,-1.252;-1.4685,-2.9578,-.5773;-.8497,-2.6091,-1.2589;-.9388,-2.9745,.2386;-2.5639,.675,1.9263;-2.6541,1.5352,1.4698;-2.9205,.0323,1.2847;-3.2884,-1.0519,-.18;-4.1478,-1.4767,-.2586;-2.6159,-1.7674,-.3263;2.818,-2.6025,1.5224;2.8897,-2.6604,.5484;2.8903,-1.651,1.6958;-.0755,.6357,-1.3329;-1.0138,.8668,-1.5352;-.0918,.3243,-.3981;.1467,-2.7656,1.7242;-.0924,-2.9967,2.6267;1.1353,-2.7863,1.6879;-.0441,-.0505,1.2992;-.0495,-1.0187,1.4532;-.9197,.2753,1.6209;.2883,-1.9141,-2.3861;.1893,-.9832,-2.103;1.1597,-2.1762,-2.0369;2.6322,.3484,1.5252;2.8955,1.0707,2.1035;.8003,2.1171,-.9825;1.652,.3439,1.5252;1.8782,2.5582,.0106; 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 1455.4501801246 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 3.109e-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:1.3082,2.9038,-.6837;-1.9228,3.5539,.4921;-.6376,5.2085,.0447;2.817,-2.4419,-1.2482;3.4736,-2.9076,-1.7759;3.4223,.175,-1.1093;3.1716,.3219,-.1739;3.0928,-1.4934,-1.2594;2.719,.5983,-1.6109;-2.7373,2.9945,.4204;-3.4818,3.5861,.5645;-.5069,4.4392,.6072;.168,3.8964,.1365;-2.702,1.1924,-1.7162;-2.7728,1.8906,-1.0377;-2.9973,.3844,-1.252;-1.4685,-2.9578,-.5773;-.8497,-2.6091,-1.2589;-.9388,-2.9745,.2386;-2.5639,.675,1.9263;-2.6541,1.5352,1.4698;-2.9205,.0323,1.2847;-3.2884,-1.0519,-.18;-4.1478,-1.4767,-.2586;-2.6159,-1.7674,-.3263;2.818,-2.6025,1.5224;2.8897,-2.6604,.5484;2.8903,-1.651,1.6958;-.0755,.6357,-1.3329;-1.0138,.8668,-1.5352;-.0918,.3243,-.3981;.1467,-2.7656,1.7242;-.0924,-2.9967,2.6267;1.1353,-2.7863,1.6879;-.0441,-.0505,1.2992;-.0495,-1.0187,1.4532;-.9197,.2753,1.6209;.2883,-1.9141,-2.3861;.1893,-.9832,-2.103;1.1597,-2.1762,-2.0369;2.6322,.3484,1.5252;2.8955,1.0707,2.1035;.8003,2.1171,-.9825;1.652,.3439,1.5252;1.8782,2.5582,.0106; 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 3218 GEPOL Volume 1721.8014 GEPOL Surface-area 1328.7293 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34360930 1455.45018012 -2599.79378942 -4480.48689705 1880.69310763 -0.10538588 -2281.43775418 1137.09414488 2.00637543 74.999883626013 74.999883626013 149.999767252026 -75.164152951940 -6.713311467559 -81.877464419499 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 33 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 -0.020779963 -1144.219604136782 -0.06926 0.43748 0.36822 1.58434 0.18879 1.77313 1.59105 0.32730 1.91835 2.63811 6.70556 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:1.309,2.8924,-.6859;-1.9181,3.5518,.4928;-.633,5.2032,.0326;2.8078,-2.4291,-1.2436;3.4639,-2.8994,-1.768;3.4412,.1818,-1.1069;3.1843,.328,-.1729;3.0909,-1.4822,-1.2539;2.7528,.6235,-1.615;-2.734,2.9943,.4221;-3.4766,3.5885,.5665;-.5007,4.4376,.6;.1726,3.8911,.131;-2.7045,1.1885,-1.7093;-2.7736,1.8876,-1.0313;-3.0005,.3812,-1.2445;-1.4663,-2.9544,-.5838;-.8484,-2.6028,-1.2649;-.9373,-2.9725,.2322;-2.561,.6714,1.929;-2.6516,1.5314,1.4727;-2.9208,.0287,1.2892;-3.2931,-1.057,-.1729;-4.1512,-1.4847,-.25;-2.6185,-1.7693,-.3253;2.8115,-2.6093,1.5271;2.8813,-2.6602,.5523;2.8891,-1.6597,1.707;-.0782,.6373,-1.3315;-1.0176,.8678,-1.5324;-.0948,.3198,-.3981;.1417,-2.7657,1.7266;-.1015,-2.9917,2.6296;1.1309,-2.7884,1.6937;-.0456,-.0568,1.2925;-.0504,-1.025,1.4498;-.9201,.2699,1.6169;.2874,-1.9075,-2.3949;.1894,-.9769,-2.1104;1.1567,-2.1715,-2.0414;2.6306,.3506,1.5222;2.8868,1.0839,2.0906;.7975,2.1053,-.9818;1.65,.3427,1.5167;1.8773,2.5482,.0109; 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 1455.7167243722 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 3.110e-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:1.309,2.8924,-.6859;-1.9181,3.5518,.4928;-.633,5.2032,.0326;2.8078,-2.4291,-1.2436;3.4639,-2.8994,-1.768;3.4412,.1818,-1.1069;3.1843,.328,-.1729;3.0909,-1.4822,-1.2539;2.7528,.6235,-1.615;-2.734,2.9943,.4221;-3.4766,3.5885,.5665;-.5007,4.4376,.6;.1726,3.8911,.131;-2.7045,1.1885,-1.7093;-2.7736,1.8876,-1.0313;-3.0005,.3812,-1.2445;-1.4663,-2.9544,-.5838;-.8484,-2.6028,-1.2649;-.9373,-2.9725,.2322;-2.561,.6714,1.929;-2.6516,1.5314,1.4727;-2.9208,.0287,1.2892;-3.2931,-1.057,-.1729;-4.1512,-1.4847,-.25;-2.6185,-1.7693,-.3253;2.8115,-2.6093,1.5271;2.8813,-2.6602,.5523;2.8891,-1.6597,1.707;-.0782,.6373,-1.3315;-1.0176,.8678,-1.5324;-.0948,.3198,-.3981;.1417,-2.7657,1.7266;-.1015,-2.9917,2.6296;1.1309,-2.7884,1.6937;-.0456,-.0568,1.2925;-.0504,-1.025,1.4498;-.9201,.2699,1.6169;.2874,-1.9075,-2.3949;.1894,-.9769,-2.1104;1.1567,-2.1715,-2.0414;2.6306,.3506,1.5222;2.8868,1.0839,2.0906;.7975,2.1053,-.9818;1.65,.3427,1.5167;1.8773,2.5482,.0109; 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 3222 GEPOL Volume 1721.8415 GEPOL Surface-area 1328.7264 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34366481 1455.71672437 -2600.06038918 -4481.03834984 1880.97796066 -0.10539841 -2281.43135616 1137.08769135 2.00638119 74.999898733355 74.999898733355 149.999797466709 -75.163163763388 -6.713370808592 -81.876534571980 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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1.6490 0.8216 0.8120 1.6806 0.7652 0.8052 1.6408 0.8078 0.8162 1.5936 0.8202 0.8212 1.6859 0.7635 0.8101 0.7943 0.7903 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1613 0.6546 0.7657 0.6246 0.1765 0.7731 0.7642 0.6311 0.1328 0.1242 0.6690 0.1669 0.7641 0.1332 0.7643 0.1235 0.1301 0.6498 0.6914 0.6875 0.1777 0.1287 0.6608 0.6997 0.1832 0.1666 0.1088 0.6846 0.6962 0.1785 0.1188 0.7663 0.6216 0.6810 0.7236 0.1764 0.6426 0.6463 0.1354 0.1527 0.1549 0.7631 0.6268 0.1440 0.6562 0.6353 0.1347 0.6832 0.6965 0.7609 0.6526 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 39 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 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 -0.020784934 -1144.219635145688 -0.06827 0.43392 0.36565 1.59835 0.17433 1.77268 1.59245 0.33072 1.92317 2.64096 6.71279 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:1.3112,2.8883,-.6906;-1.9159,3.5514,.4908;-.6282,5.1992,.0239;2.8027,-2.4196,-1.2402;3.457,-2.8937,-1.7636;3.4544,.188,-1.1021;3.1986,.3336,-.1673;3.0895,-1.4733,-1.2523;2.7674,.6319,-1.6086;-2.7321,2.9931,.4259;-3.4746,3.588,.5683;-.4963,4.4351,.5936;.1765,3.8868,.1252;-2.7076,1.1883,-1.7044;-2.7761,1.8872,-1.0261;-3.0027,.3803,-1.24;-1.4658,-2.954,-.5881;-.8489,-2.6015,-1.2696;-.9368,-2.9722,.2279;-2.5599,.6695,1.9319;-2.6506,1.5298,1.4763;-2.9215,.0271,1.2931;-3.2929,-1.0584,-.169;-4.1512,-1.4861,-.2439;-2.6189,-1.7706,-.3253;2.8084,-2.6125,1.5278;2.8759,-2.6596,.5526;2.8876,-1.6643,1.7121;-.0803,.6354,-1.3311;-1.02,.8641,-1.533;-.0981,.3159,-.3983;.1376,-2.7693,1.7265;-.1073,-2.9896,2.6308;1.1268,-2.7929,1.6952;-.0462,-.0625,1.2905;-.0511,-1.031,1.4476;-.9199,.2651,1.6164;.2874,-1.9037,-2.3992;.1862,-.9731,-2.1141;1.1567,-2.166,-2.0441;2.6289,.3554,1.5204;2.8809,1.0937,2.0842;.7974,2.1019,-.9858;1.6477,.3431,1.5141;1.8788,2.5439,.007; 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 1455.7783198399 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 3.112e-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:1.3112,2.8883,-.6906;-1.9159,3.5514,.4908;-.6282,5.1992,.0239;2.8027,-2.4196,-1.2402;3.457,-2.8937,-1.7636;3.4544,.188,-1.1021;3.1986,.3336,-.1673;3.0895,-1.4733,-1.2523;2.7674,.6319,-1.6086;-2.7321,2.9931,.4259;-3.4746,3.588,.5683;-.4963,4.4351,.5936;.1765,3.8868,.1252;-2.7076,1.1883,-1.7044;-2.7761,1.8872,-1.0261;-3.0027,.3803,-1.24;-1.4658,-2.954,-.5881;-.8489,-2.6015,-1.2696;-.9368,-2.9722,.2279;-2.5599,.6695,1.9319;-2.6506,1.5298,1.4763;-2.9215,.0271,1.2931;-3.2929,-1.0584,-.169;-4.1512,-1.4861,-.2439;-2.6189,-1.7706,-.3253;2.8084,-2.6125,1.5278;2.8759,-2.6596,.5526;2.8876,-1.6643,1.7121;-.0803,.6354,-1.3311;-1.02,.8641,-1.533;-.0981,.3159,-.3983;.1376,-2.7693,1.7265;-.1073,-2.9896,2.6308;1.1268,-2.7929,1.6952;-.0462,-.0625,1.2905;-.0511,-1.031,1.4476;-.9199,.2651,1.6164;.2874,-1.9037,-2.3992;.1862,-.9731,-2.1141;1.1567,-2.166,-2.0441;2.6289,.3554,1.5204;2.8809,1.0937,2.0842;.7974,2.1019,-.9858;1.6477,.3431,1.5141;1.8788,2.5439,.007; 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 3223 GEPOL Volume 1721.8565 GEPOL Surface-area 1328.8323 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34369750 1455.77831984 -2600.12201734 -4481.16303517 1881.04101783 -0.10540461 -2281.42163899 1137.07794149 2.00638985 74.999913542764 74.999913542764 149.999827085529 -75.162180635614 -6.713367850120 -81.875548485734 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 -0.9161 0.4722 0.4603 -0.8968 0.4687 -0.9109 0.4664 0.4699 0.4560 -0.9024 0.4672 -0.9159 0.4642 -0.9448 0.4537 0.4531 -0.9509 0.4506 0.4564 -0.9438 0.4561 0.4520 -0.9052 0.4651 0.4693 -0.9253 0.4591 0.4502 -0.9408 0.4571 0.4618 -0.9008 0.4689 0.4701 -0.9434 0.4644 0.4635 -0.9476 0.4516 0.4498 -0.8963 0.4711 0.4654 0.4750 0.4514 1.6301 0.8034 0.7723 1.6916 0.7653 1.6368 0.8057 0.8031 0.7858 1.6818 0.7662 1.6300 0.8109 1.6020 0.8169 0.8184 1.5933 0.8272 0.8116 1.6041 0.8157 0.8176 1.6752 0.7680 0.8082 1.6235 0.8120 0.8115 1.6492 0.8216 0.8119 1.6811 0.7651 0.8051 1.6408 0.8078 0.8163 1.5932 0.8202 0.8212 1.6855 0.7637 0.8099 0.7945 0.7906 1.6301 0.8034 0.7723 1.6916 0.7653 1.6368 0.8057 0.8031 0.7858 1.6818 0.7662 1.6300 0.8109 1.6020 0.8169 0.8184 1.5933 0.8272 0.8116 1.6041 0.8157 0.8176 1.6752 0.7680 0.8082 1.6235 0.8120 0.8115 1.6492 0.8216 0.8119 1.6811 0.7651 0.8051 1.6408 0.8078 0.8163 1.5932 0.8202 0.8212 1.6855 0.7637 0.8099 0.7945 0.7906 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1617 0.6543 0.7655 0.6246 0.1765 0.7732 0.7641 0.6311 0.1331 0.1244 0.6687 0.1671 0.7643 0.1336 0.7643 0.1238 0.1299 0.6494 0.6912 0.6875 0.1776 0.1287 0.6609 0.6997 0.1832 0.1666 0.1086 0.6847 0.6961 0.1785 0.1188 0.7663 0.6216 0.6805 0.7248 0.1761 0.6426 0.6460 0.1359 0.1529 0.1552 0.7630 0.6270 0.1445 0.6556 0.6354 0.1349 0.6827 0.6962 0.7611 0.6527 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 39 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 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 -0.020783786 -1144.219654792749 -0.07753 0.43416 0.35663 1.60052 0.16921 1.76972 1.58960 0.33389 1.92348 2.63797 6.70519 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:1.3112,2.8883,-.6906;-1.9159,3.5514,.4908;-.6282,5.1992,.0239;2.8027,-2.4196,-1.2402;3.457,-2.8937,-1.7636;3.4544,.188,-1.1021;3.1986,.3336,-.1673;3.0895,-1.4733,-1.2523;2.7674,.6319,-1.6086;-2.7321,2.9931,.4259;-3.4746,3.588,.5683;-.4963,4.4351,.5936;.1765,3.8868,.1252;-2.7076,1.1883,-1.7044;-2.7761,1.8872,-1.0261;-3.0027,.3803,-1.24;-1.4658,-2.954,-.5881;-.8489,-2.6015,-1.2696;-.9368,-2.9722,.2279;-2.5599,.6695,1.9319;-2.6506,1.5298,1.4763;-2.9215,.0271,1.2931;-3.2929,-1.0584,-.169;-4.1512,-1.4861,-.2439;-2.6189,-1.7706,-.3253;2.8084,-2.6125,1.5278;2.8759,-2.6596,.5526;2.8876,-1.6643,1.7121;-.0803,.6354,-1.3311;-1.02,.8641,-1.533;-.0981,.3159,-.3983;.1376,-2.7693,1.7265;-.1073,-2.9896,2.6308;1.1268,-2.7929,1.6952;-.0462,-.0625,1.2905;-.0511,-1.031,1.4476;-.9199,.2651,1.6164;.2874,-1.9037,-2.3992;.1862,-.9731,-2.1141;1.1567,-2.166,-2.0441;2.6289,.3554,1.5204;2.8809,1.0937,2.0842;.7974,2.1019,-.9858;1.6477,.3431,1.5141;1.8788,2.5439,.007; 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 1455.7783198399 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 3.112e-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 0.024 sec Total time needed 0.040 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:1.3112,2.8883,-.6906;-1.9159,3.5514,.4908;-.6282,5.1992,.0239;2.8027,-2.4196,-1.2402;3.457,-2.8937,-1.7636;3.4544,.188,-1.1021;3.1986,.3336,-.1673;3.0895,-1.4733,-1.2523;2.7674,.6319,-1.6086;-2.7321,2.9931,.4259;-3.4746,3.588,.5683;-.4963,4.4351,.5936;.1765,3.8868,.1252;-2.7076,1.1883,-1.7044;-2.7761,1.8872,-1.0261;-3.0027,.3803,-1.24;-1.4658,-2.954,-.5881;-.8489,-2.6015,-1.2696;-.9368,-2.9722,.2279;-2.5599,.6695,1.9319;-2.6506,1.5298,1.4763;-2.9215,.0271,1.2931;-3.2929,-1.0584,-.169;-4.1512,-1.4861,-.2439;-2.6189,-1.7706,-.3253;2.8084,-2.6125,1.5278;2.8759,-2.6596,.5526;2.8876,-1.6643,1.7121;-.0803,.6354,-1.3311;-1.02,.8641,-1.533;-.0981,.3159,-.3983;.1376,-2.7693,1.7265;-.1073,-2.9896,2.6308;1.1268,-2.7929,1.6952;-.0462,-.0625,1.2905;-.0511,-1.031,1.4476;-.9199,.2651,1.6164;.2874,-1.9037,-2.3992;.1862,-.9731,-2.1141;1.1567,-2.166,-2.0441;2.6289,.3554,1.5204;2.8809,1.0937,2.0842;.7974,2.1019,-.9858;1.6477,.3431,1.5141;1.8788,2.5439,.007; 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 3223 GEPOL Volume 1721.8565 GEPOL Surface-area 1328.8323 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34372639 1455.77831984 -2600.12204623 -4481.16482838 1881.04278215 -0.10540492 -2281.42357380 1137.07984742 2.00638819 74.999913542371 74.999913542371 149.999827084742 -75.162234925661 -6.713369871374 -81.875604797035 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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