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:-.6121,-3.7984,1.3493;-1.7586,2.39,.4151;-.1175,2.5332,-2.4299;.1309,-.001,1.6555;-.6628,-.4516,1.2811;-.5093,2.6243,1.7099;-.2714,1.6712,1.7988;.7458,.0891,.8863;-.7956,2.9118,2.5824;-2.2968,2.1204,-.354;-1.6793,1.5804,-.8866;.014,3.4971,-2.4438;-.8418,3.8444,-2.1734;2.798,-2.3451,-.08;2.0898,-2.8521,-.5201;2.5424,-2.3716,.8563;-4.0514,.343,.6427;-4.6058,.08,-.0985;-3.4565,1.0395,.2723;3.4201,2.2425,.0009;3.8759,2.4082,-.8303;2.6829,2.9017,.0155;-1.9811,-1.4031,.6409;-2.792,-.8458,.6881;-1.8012,-1.5158,-.3129;1.7853,.1628,-.4583;2.2324,-.7112,-.3939;2.4583,.8663,-.2958;-.416,.759,-1.9383;.3886,.5475,-1.4187;-.7916,-.1083,-2.1695;.5193,-3.6479,-1.0959;.1017,-3.7905,-.2093;.5808,-4.5205,-1.498;1.4394,-2.2868,2.4788;.9903,-1.4299,2.3132;1.6889,-2.2784,3.408;-1.3208,-1.8922,-2.0468;-2.0331,-2.369,-2.4836;-.644,-2.5675,-1.8174;1.3213,3.9216,.0171;.7064,3.5116,.6528;.1114,-3.3745,1.8507;.901,3.7824,-.8545;-1.2491,-3.0756,1.2171; 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 1454.2430798436 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 3.121e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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:-.6121,-3.7984,1.3493;-1.7586,2.39,.4151;-.1175,2.5332,-2.4299;.1309,-.001,1.6555;-.6628,-.4516,1.2811;-.5093,2.6243,1.7099;-.2714,1.6712,1.7988;.7458,.0891,.8863;-.7956,2.9118,2.5824;-2.2968,2.1204,-.354;-1.6793,1.5804,-.8866;.014,3.4971,-2.4438;-.8418,3.8444,-2.1734;2.798,-2.3451,-.08;2.0898,-2.8521,-.5201;2.5424,-2.3716,.8563;-4.0514,.343,.6427;-4.6058,.08,-.0985;-3.4565,1.0395,.2723;3.4201,2.2425,.0009;3.8759,2.4082,-.8303;2.6829,2.9017,.0155;-1.9811,-1.4031,.6409;-2.792,-.8458,.6881;-1.8012,-1.5158,-.3129;1.7853,.1628,-.4583;2.2324,-.7112,-.3939;2.4583,.8663,-.2958;-.416,.759,-1.9383;.3886,.5475,-1.4187;-.7916,-.1083,-2.1695;.5193,-3.6479,-1.0959;.1017,-3.7905,-.2093;.5808,-4.5205,-1.498;1.4394,-2.2868,2.4788;.9903,-1.4299,2.3132;1.6889,-2.2784,3.408;-1.3208,-1.8922,-2.0468;-2.0331,-2.369,-2.4836;-.644,-2.5675,-1.8174;1.3213,3.9216,.0171;.7064,3.5116,.6528;.1114,-3.3745,1.8507;.901,3.7824,-.8545;-1.2491,-3.0756,1.2171; 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 3210 GEPOL Volume 1713.9536 GEPOL Surface-area 1315.6090 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34488946 1454.24307984 -2598.58796931 -4478.10944702 1879.52147771 -0.09801124 -2281.41714644 1137.07225698 2.00639593 75.000168167233 75.000168167233 150.000336334465 -75.161216548626 -6.714406169933 -81.875622718559 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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3.9002 4.1983 4.5967 4.6454 4.8743 5.3774 5.5424 6.2014 6.5257 6.5654 6.9250 7.4086 7.5914 8.0342 8.4856 8.7991 8.8178 8.9584 9.0613 9.2286 9.3963 9.4505 9.6941 9.8030 9.8125 10.0114 10.0547 10.2642 21.9060 22.1344 22.2099 22.5452 22.8185 23.0713 23.3598 23.5046 23.7594 23.8376 24.0177 24.3510 24.5894 24.6806 24.8703 24.9248 25.1866 25.4486 25.6024 25.9536 26.0498 26.1729 26.3136 26.5529 26.7968 26.9479 27.1313 27.2695 27.4891 27.6869 28.0086 28.0803 28.3646 28.7758 28.8855 29.0689 29.3258 29.7088 29.7748 30.0593 30.3769 30.5032 30.7344 30.8041 31.0428 31.6169 31.6834 31.9179 32.1609 32.2739 32.4994 32.6113 32.7140 32.9006 33.0512 33.2583 33.4810 33.7050 34.0072 34.1768 34.4244 34.7458 35.3372 35.8401 35.8486 36.2358 37.4400 37.7011 38.5000 38.7427 39.3249 39.4469 40.1657 40.4357 41.1995 46.0966 47.0982 47.2908 47.7897 47.9934 48.1227 48.1807 48.3245 48.3488 48.3790 48.3905 48.4171 48.4730 48.4885 48.5084 48.5385 48.5633 48.5746 48.6080 48.6344 48.6674 48.7207 48.7450 48.7867 48.8154 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0.455459 -0.929343 0.455671 0.449825 -0.919009 0.456570 0.460304 -0.918223 0.457415 0.461971 -0.939035 0.460985 0.455922 -0.944995 0.462020 0.464977 -0.939029 0.468082 0.466919 -0.895190 0.467697 0.471503 -0.897204 0.465970 0.469388 -0.897166 0.469555 0.472707 -0.944848 0.454689 0.455228 0.447524 0.454675 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 8.9319 0.5461 0.5359 8.9428 0.5385 8.8979 0.5266 0.5318 0.5302 8.9460 0.5493 8.9038 0.5445 8.9293 0.5443 0.5502 8.9190 0.5434 0.5397 8.9182 0.5426 0.5380 8.9390 0.5390 0.5441 8.9450 0.5380 0.5350 8.9390 0.5319 0.5331 8.8952 0.5323 0.5285 8.8972 0.5340 0.5306 8.8972 0.5304 0.5273 8.9448 0.5453 0.5448 0.5525 0.5453 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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1.6394 0.8033 0.8013 1.6953 0.8074 0.7628 1.6807 0.8050 0.7655 1.6849 0.7648 0.7984 1.5956 0.8156 0.8160 0.8259 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1774 0.6875 0.7074 0.1310 0.6863 0.6970 0.1031 0.6512 0.1560 0.6333 0.1450 0.1578 0.6369 0.7622 0.1209 0.1645 0.6842 0.1662 0.1315 0.7710 0.1403 0.6936 0.7153 0.1667 0.1214 0.7767 0.6472 0.1683 0.7758 0.6440 0.1751 0.1703 0.6463 0.6749 0.1034 0.1317 0.6449 0.6337 0.1362 0.6610 0.6897 0.1067 0.6257 0.7615 0.1468 0.6543 0.7631 0.1288 0.7625 0.6489 0.6935 0.6859 0 32 0 42 0 44 1 5 1 9 2 11 2 28 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 41 7 25 9 10 9 18 10 28 11 12 11 43 13 14 13 15 13 26 14 31 16 17 16 18 16 23 19 20 19 21 19 27 21 40 22 23 22 24 22 44 24 37 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 34 42 37 38 37 39 40 41 40 43 -0.020750572 -1144.217389485440 -1.56932 0.01557 -1.55375 -2.24539 -0.43103 -2.67642 -0.25825 -0.03481 -0.29306 3.10858 7.90138 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:-.6117,-3.798,1.348;-1.7584,2.39,.4151;-.1193,2.5319,-2.4262;.1305,-.0012,1.6562;-.6624,-.4515,1.2798;-.509,2.6239,1.7096;-.2727,1.6706,1.7995;.7472,.089,.8884;-.7934,2.9131,2.5821;-2.2967,2.1207,-.3541;-1.6797,1.5798,-.8863;.0146,3.4953,-2.4431;-.8418,3.8459,-2.1782;2.7976,-2.3444,-.0798;2.0899,-2.8511,-.521;2.5416,-2.3727,.8564;-4.0507,.3432,.6428;-4.6055,.0799,-.0978;-3.4565,1.0401,.2716;3.4199,2.2433,.0015;3.8766,2.4065,-.8296;2.6822,2.9021,.0129;-1.9807,-1.403,.6409;-2.7924,-.8466,.6879;-1.8008,-1.5159,-.3129;1.785,.1632,-.457;2.2326,-.7107,-.3941;2.4582,.867,-.2964;-.4164,.7584,-1.9369;.3885,.5468,-1.4177;-.7906,-.109,-2.1704;.5196,-3.6475,-1.0964;.1026,-3.7908,-.2097;.5814,-4.5198,-1.4991;1.4387,-2.2869,2.4784;.991,-1.4291,2.3142;1.6879,-2.2806,3.4075;-1.3206,-1.892,-2.0467;-2.0334,-2.368,-2.4837;-.6444,-2.5679,-1.8172;1.3209,3.9222,.017;.7059,3.5124,.6528;.1107,-3.3748,1.8517;.9007,3.7826,-.8544;-1.2494,-3.0755,1.2177; 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 1454.3864093536 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 3.122e-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:-.6117,-3.798,1.348;-1.7584,2.39,.4151;-.1193,2.5319,-2.4262;.1305,-.0012,1.6562;-.6624,-.4515,1.2798;-.509,2.6239,1.7096;-.2727,1.6706,1.7995;.7472,.089,.8884;-.7934,2.9131,2.5821;-2.2967,2.1207,-.3541;-1.6797,1.5798,-.8863;.0146,3.4953,-2.4431;-.8418,3.8459,-2.1782;2.7976,-2.3444,-.0798;2.0899,-2.8511,-.521;2.5416,-2.3727,.8564;-4.0507,.3432,.6428;-4.6055,.0799,-.0978;-3.4565,1.0401,.2716;3.4199,2.2433,.0015;3.8766,2.4065,-.8296;2.6822,2.9021,.0129;-1.9807,-1.403,.6409;-2.7924,-.8466,.6879;-1.8008,-1.5159,-.3129;1.785,.1632,-.457;2.2326,-.7107,-.3941;2.4582,.867,-.2964;-.4164,.7584,-1.9369;.3885,.5468,-1.4177;-.7906,-.109,-2.1704;.5196,-3.6475,-1.0964;.1026,-3.7908,-.2097;.5814,-4.5198,-1.4991;1.4387,-2.2869,2.4784;.991,-1.4291,2.3142;1.6879,-2.2806,3.4075;-1.3206,-1.892,-2.0467;-2.0334,-2.368,-2.4837;-.6444,-2.5679,-1.8172;1.3209,3.9222,.017;.7059,3.5124,.6528;.1107,-3.3748,1.8517;.9007,3.7826,-.8544;-1.2494,-3.0755,1.2177; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3208 GEPOL Volume 1713.8463 GEPOL Surface-area 1315.4563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34493928 1454.38640935 -2598.73134864 -4478.41474318 1879.68339455 -0.09792941 -2281.41932983 1137.07439054 2.00639408 75.000172280214 75.000172280214 150.000344560427 -75.161424468254 -6.714490281711 -81.875914749965 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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48.8514 48.9279 48.9334 48.9810 49.0123 49.0507 49.0535 49.1362 49.2137 49.2656 49.4461 49.4686 49.6425 50.1208 50.7379 51.0041 51.3107 51.3936 52.1772 52.4340 52.8461 52.9163 53.2134 53.4838 53.5670 53.6826 54.2305 54.3053 54.6648 54.7549 54.8299 55.2239 55.6513 56.3573 56.9819 67.3989 67.9494 68.5649 68.6998 68.8582 69.0500 69.3112 69.7287 69.8940 69.9447 70.5713 70.8492 71.4321 72.5454 73.1404 73.5507 73.6954 73.8892 74.0517 74.3182 74.4458 74.8264 74.9499 75.1511 75.2066 75.2683 75.5598 75.7466 75.9116 77.0177 686.6306 688.7534 689.5443 690.1423 691.6601 692.0756 693.2613 693.8882 694.6511 695.2937 695.9280 696.0365 696.4696 696.8575 697.5865 -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 -0.931902 0.453895 0.464119 -0.942859 0.461449 -0.897892 0.473406 0.468182 0.469736 -0.946093 0.450761 -0.903924 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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 -0.9319 0.4539 0.4641 -0.9429 0.4614 -0.8979 0.4734 0.4682 0.4697 -0.9461 0.4508 -0.9039 0.4555 -0.9294 0.4557 0.4498 -0.9190 0.4565 0.4603 -0.9183 0.4574 0.4620 -0.9390 0.4610 0.4559 -0.9449 0.4620 0.4650 -0.9390 0.4681 0.4669 -0.8952 0.4677 0.4715 -0.8972 0.4660 0.4694 -0.8972 0.4695 0.4727 -0.9449 0.4547 0.4553 0.4475 0.4547 1.6168 0.8181 0.8034 1.6471 0.8141 1.6888 0.7983 0.8048 0.7649 1.5995 0.8224 1.6382 0.7817 1.6164 0.8134 0.8153 1.6238 0.7760 0.8158 1.6253 0.7750 0.8138 1.6395 0.8175 0.8147 1.6379 0.8153 0.8122 1.6395 0.8033 0.8013 1.6952 0.8073 0.7628 1.6808 0.8050 0.7655 1.6849 0.7648 0.7984 1.5956 0.8156 0.8160 0.8259 0.8112 1.6168 0.8181 0.8034 1.6471 0.8141 1.6888 0.7983 0.8048 0.7649 1.5995 0.8224 1.6382 0.7817 1.6164 0.8134 0.8153 1.6238 0.7760 0.8158 1.6253 0.7750 0.8138 1.6395 0.8175 0.8147 1.6379 0.8153 0.8122 1.6395 0.8033 0.8013 1.6952 0.8073 0.7628 1.6808 0.8050 0.7655 1.6849 0.7648 0.7984 1.5956 0.8156 0.8160 0.8259 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1774 0.6874 0.7074 0.1310 0.6863 0.6967 0.1034 0.6511 0.1561 0.6333 0.1450 0.1579 0.6369 0.7622 0.1210 0.1645 0.6841 0.1663 0.1315 0.7711 0.1404 0.6936 0.7153 0.1667 0.1214 0.7767 0.6471 0.1683 0.7759 0.6439 0.1751 0.1703 0.6464 0.6749 0.1035 0.1317 0.6448 0.6337 0.1363 0.6609 0.6896 0.1068 0.6257 0.7615 0.1469 0.6543 0.7631 0.1289 0.7625 0.6488 0.6935 0.6858 0 32 0 42 0 44 1 5 1 9 2 11 2 28 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 41 7 25 9 10 9 18 10 28 11 12 11 43 13 14 13 15 13 26 14 31 16 17 16 18 16 23 19 20 19 21 19 27 21 40 22 23 22 24 22 44 24 37 25 26 25 27 25 29 28 29 28 30 30 37 31 32 31 33 31 39 34 35 34 36 34 42 37 38 37 39 40 41 40 43 -0.020752376 -1144.217401165806 -1.56944 0.01578 -1.55366 -2.24801 -0.43197 -2.67998 -0.26445 -0.03514 -0.29959 3.11222 7.91062 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:-.6117,-3.798,1.348;-1.7584,2.39,.4151;-.1193,2.5319,-2.4262;.1305,-.0012,1.6562;-.6624,-.4515,1.2798;-.509,2.6239,1.7096;-.2727,1.6706,1.7995;.7472,.089,.8884;-.7934,2.9131,2.5821;-2.2967,2.1207,-.3541;-1.6797,1.5798,-.8863;.0146,3.4953,-2.4431;-.8418,3.8459,-2.1782;2.7976,-2.3444,-.0798;2.0899,-2.8511,-.521;2.5416,-2.3727,.8564;-4.0507,.3432,.6428;-4.6055,.0799,-.0978;-3.4565,1.0401,.2716;3.4199,2.2433,.0015;3.8766,2.4065,-.8296;2.6822,2.9021,.0129;-1.9807,-1.403,.6409;-2.7924,-.8466,.6879;-1.8008,-1.5159,-.3129;1.785,.1632,-.457;2.2326,-.7107,-.3941;2.4582,.867,-.2964;-.4164,.7584,-1.9369;.3885,.5468,-1.4177;-.7906,-.109,-2.1704;.5196,-3.6475,-1.0964;.1026,-3.7908,-.2097;.5814,-4.5198,-1.4991;1.4387,-2.2869,2.4784;.991,-1.4291,2.3142;1.6879,-2.2806,3.4075;-1.3206,-1.892,-2.0467;-2.0334,-2.368,-2.4837;-.6444,-2.5679,-1.8172;1.3209,3.9222,.017;.7059,3.5124,.6528;.1107,-3.3748,1.8517;.9007,3.7826,-.8544;-1.2494,-3.0755,1.2177; 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 1454.3864093536 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 3.122e-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:-.6117,-3.798,1.348;-1.7584,2.39,.4151;-.1193,2.5319,-2.4262;.1305,-.0012,1.6562;-.6624,-.4515,1.2798;-.509,2.6239,1.7096;-.2727,1.6706,1.7995;.7472,.089,.8884;-.7934,2.9131,2.5821;-2.2967,2.1207,-.3541;-1.6797,1.5798,-.8863;.0146,3.4953,-2.4431;-.8418,3.8459,-2.1782;2.7976,-2.3444,-.0798;2.0899,-2.8511,-.521;2.5416,-2.3727,.8564;-4.0507,.3432,.6428;-4.6055,.0799,-.0978;-3.4565,1.0401,.2716;3.4199,2.2433,.0015;3.8766,2.4065,-.8296;2.6822,2.9021,.0129;-1.9807,-1.403,.6409;-2.7924,-.8466,.6879;-1.8008,-1.5159,-.3129;1.785,.1632,-.457;2.2326,-.7107,-.3941;2.4582,.867,-.2964;-.4164,.7584,-1.9369;.3885,.5468,-1.4177;-.7906,-.109,-2.1704;.5196,-3.6475,-1.0964;.1026,-3.7908,-.2097;.5814,-4.5198,-1.4991;1.4387,-2.2869,2.4784;.991,-1.4291,2.3142;1.6879,-2.2806,3.4075;-1.3206,-1.892,-2.0467;-2.0334,-2.368,-2.4837;-.6444,-2.5679,-1.8172;1.3209,3.9222,.017;.7059,3.5124,.6528;.1107,-3.3748,1.8517;.9007,3.7826,-.8544;-1.2494,-3.0755,1.2177; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3208 GEPOL Volume 1713.8463 GEPOL Surface-area 1315.4563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34492766 1454.38640935 -2598.73133701 -4478.41393945 1879.68260244 -0.09793702 -2281.41887338 1137.07394572 2.00639447 75.000172293510 75.000172293510 150.000344587020 -75.161454240101 -6.714493740797 -81.875947980898 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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