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:1.6634,-1.8805,-.954;-3.7329,.2974,-.4312;1.023,3.3936,-.0266;-.0867,-.1678,2.3125;-.4426,.3918,1.5862;3.9066,-1.0875,.2438;4.2868,-.4222,-.3642;-.0108,-1.0728,1.9284;3.4711,-.5471,.9297;-3.6919,.9758,.2922;-4.3864,1.616,.1106;.1978,3.8477,.2311;.342,4.0951,1.1545;2.4631,.6644,1.889;1.5521,.3608,2.1166;2.8184,1.0617,2.6905;.1191,-2.6707,1.209;.6423,-2.4667,.4107;-.8024,-2.752,.9009;-1.0179,1.387,.2809;-1.9983,1.383,.2465;-.7161,2.32,.3155;-3.1063,-.7509,2.4349;-2.182,-.5236,2.6107;-3.405,-.0702,1.8048;4.754,1.0279,-1.3755;4.5952,.8018,-2.2981;3.9575,1.5286,-1.1114;-2.5968,-2.634,.5236;-2.8325,-2.0184,1.2564;-3.0851,-3.4446,.7026;-3.6206,-.9803,-1.5083;-2.8931,-.8017,-2.1434;-3.2639,-1.6483,-.8933;-1.6092,-.491,-3.3215;-.8419,-.152,-2.8135;-1.9149,.2669,-3.8296;.4766,.4435,-1.7761;-.1182,.7133,-1.0402;.8912,-.3987,-1.4861;2.3572,2.1662,-.4688;1.7827,1.6009,-1.0218;1.8648,-2.5039,-1.66;2.3837,1.7027,.3944;2.5376,-1.6237,-.5572; 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 1438.2628093219 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 3.104e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6634,-1.8805,-.954;-3.7329,.2974,-.4312;1.023,3.3936,-.0266;-.0867,-.1678,2.3125;-.4426,.3918,1.5862;3.9066,-1.0875,.2438;4.2868,-.4222,-.3642;-.0108,-1.0728,1.9284;3.4711,-.5471,.9297;-3.6919,.9758,.2922;-4.3864,1.616,.1106;.1978,3.8477,.2311;.342,4.0951,1.1545;2.4631,.6644,1.889;1.5521,.3608,2.1166;2.8184,1.0617,2.6905;.1191,-2.6707,1.209;.6423,-2.4667,.4107;-.8024,-2.752,.9009;-1.0179,1.387,.2809;-1.9983,1.383,.2465;-.7161,2.32,.3155;-3.1063,-.7509,2.4349;-2.182,-.5236,2.6107;-3.405,-.0702,1.8048;4.754,1.0279,-1.3755;4.5952,.8018,-2.2981;3.9575,1.5286,-1.1114;-2.5968,-2.634,.5236;-2.8325,-2.0184,1.2564;-3.0851,-3.4446,.7026;-3.6206,-.9803,-1.5083;-2.8931,-.8017,-2.1434;-3.2639,-1.6483,-.8933;-1.6092,-.491,-3.3215;-.8419,-.152,-2.8135;-1.9149,.2669,-3.8296;.4766,.4435,-1.7761;-.1182,.7133,-1.0402;.8912,-.3987,-1.4861;2.3572,2.1662,-.4688;1.7827,1.6009,-1.0218;1.8648,-2.5039,-1.66;2.3837,1.7027,.3944;2.5376,-1.6237,-.5572; 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 1726.6683 GEPOL Surface-area 1326.9551 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34472255 1438.26280932 -2582.60753187 -4445.81820969 1863.21067783 -0.10316625 -2281.39861748 1137.05389494 2.00641203 75.000083235071 75.000083235071 150.000166470141 -75.155489860460 -6.712217703721 -81.867707564181 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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4.0267 4.1632 4.5090 4.5988 4.6597 5.2165 5.6895 6.3076 6.4419 6.6043 6.7524 7.1205 7.6029 8.3292 8.4417 8.6130 8.7135 8.8675 9.0113 9.1494 9.3034 9.4204 9.7068 9.7795 9.8049 9.9534 10.1567 10.2725 22.0589 22.2006 22.4843 22.7700 22.9866 23.2371 23.5241 23.6602 23.8126 23.9705 24.0210 24.2449 24.3933 24.5700 24.9568 25.0844 25.4667 25.6316 25.7429 25.8318 25.9371 26.1336 26.2792 26.4953 26.7198 26.9413 27.2176 27.3608 27.5954 27.7747 27.9714 28.1264 28.1839 28.3800 28.6886 28.7510 29.0171 29.2544 29.7191 29.9164 30.1464 30.5108 30.5736 30.8612 31.3442 31.4163 31.5080 31.5691 31.8003 32.1396 32.2777 32.4408 32.8049 32.8816 33.1009 33.3158 33.5084 33.5378 33.5946 33.9212 34.4018 34.6929 34.8074 35.3741 35.7970 36.6641 37.1370 38.3200 38.6470 39.1568 39.2689 39.6817 40.4356 40.6480 41.2305 46.6035 47.1840 47.7240 47.9730 48.1067 48.1196 48.1744 48.2259 48.2371 48.3433 48.3615 48.3891 48.4144 48.4837 48.5030 48.5291 48.5712 48.5806 48.6027 48.6412 48.6771 48.6880 48.7149 48.7599 48.7814 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0.461195 -0.897599 0.467105 0.469545 -0.949375 0.454645 0.451324 -0.933681 0.470968 0.462531 -0.917073 0.444294 0.459004 -0.909284 0.458599 0.456818 -0.892511 0.464763 0.469061 -0.950513 0.453165 0.452958 -0.913929 0.458766 0.458395 -0.940509 0.464110 0.463736 -0.917709 0.453640 0.469810 0.461689 0.471613 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 8.8985 0.5298 0.5418 8.9470 0.5389 8.9393 0.5507 0.5490 0.5434 8.9039 0.5299 8.9033 0.5388 8.8976 0.5329 0.5305 8.9494 0.5454 0.5487 8.9337 0.5290 0.5375 8.9171 0.5557 0.5410 8.9093 0.5414 0.5432 8.8925 0.5352 0.5309 8.9505 0.5468 0.5470 8.9139 0.5412 0.5416 8.9405 0.5359 0.5363 8.9177 0.5464 0.5302 0.5383 0.5284 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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28 29 28 30 28 33 31 32 31 33 32 34 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020202400 -1144.218930227833 -0.74465 -0.03625 -0.78090 1.15546 0.21398 1.36944 -0.45170 -0.03856 -0.49026 1.65092 4.19630 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:1.6643,-1.8758,-.9554;-3.7306,.2972,-.4355;1.0238,3.3951,-.0247;-.0822,-.1661,2.3132;-.4409,.3914,1.5869;3.9079,-1.0869,.244;4.2843,-.4203,-.3654;-.0089,-1.0711,1.9301;3.472,-.5473,.9303;-3.6915,.974,.2897;-4.3838,1.6161,.1063;.1985,3.8457,.2402;.346,4.0883,1.1601;2.4638,.6672,1.8881;1.5552,.3586,2.1177;2.8178,1.0689,2.6875;.1199,-2.667,1.2099;.6414,-2.4619,.4101;-.8019,-2.7509,.9031;-1.0179,1.3849,.2825;-1.9984,1.3802,.2464;-.7175,2.3185,.3138;-3.1089,-.7531,2.4334;-2.1851,-.5241,2.6092;-3.4076,-.0725,1.8027;4.754,1.0273,-1.3795;4.5846,.7873,-2.2959;3.9597,1.5297,-1.1117;-2.5952,-2.6333,.5231;-2.8327,-2.0163,1.2543;-3.0831,-3.4433,.7037;-3.6199,-.9812,-1.5097;-2.8904,-.8026,-2.1419;-3.2657,-1.6488,-.8929;-1.6102,-.4903,-3.3237;-.842,-.1534,-2.8156;-1.9177,.27,-3.8264;.4738,.4446,-1.7766;-.1177,.7135,-1.0377;.8901,-.3971,-1.4885;2.3571,2.1651,-.4703;1.7799,1.602,-1.0219;1.8667,-2.5008,-1.6589;2.3832,1.7009,.3924;2.5365,-1.6253,-.5509; 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 1438.4737182405 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 3.096e-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:1.6643,-1.8758,-.9554;-3.7306,.2972,-.4355;1.0238,3.3951,-.0247;-.0822,-.1661,2.3132;-.4409,.3914,1.5869;3.9079,-1.0869,.244;4.2843,-.4203,-.3654;-.0089,-1.0711,1.9301;3.472,-.5473,.9303;-3.6915,.974,.2897;-4.3838,1.6161,.1063;.1985,3.8457,.2402;.346,4.0883,1.1601;2.4638,.6672,1.8881;1.5552,.3586,2.1177;2.8178,1.0689,2.6875;.1199,-2.667,1.2099;.6414,-2.4619,.4101;-.8019,-2.7509,.9031;-1.0179,1.3849,.2825;-1.9984,1.3802,.2464;-.7175,2.3185,.3138;-3.1089,-.7531,2.4334;-2.1851,-.5241,2.6092;-3.4076,-.0725,1.8027;4.754,1.0273,-1.3795;4.5846,.7873,-2.2959;3.9597,1.5297,-1.1117;-2.5952,-2.6333,.5231;-2.8327,-2.0163,1.2543;-3.0831,-3.4433,.7037;-3.6199,-.9812,-1.5097;-2.8904,-.8026,-2.1419;-3.2657,-1.6488,-.8929;-1.6102,-.4903,-3.3237;-.842,-.1534,-2.8156;-1.9177,.27,-3.8264;.4738,.4446,-1.7766;-.1177,.7135,-1.0377;.8901,-.3971,-1.4885;2.3571,2.1651,-.4703;1.7799,1.602,-1.0219;1.8667,-2.5008,-1.6589;2.3832,1.7009,.3924;2.5365,-1.6253,-.5509; 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 1726.5697 GEPOL Surface-area 1326.8885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34470025 1438.47371824 -2582.81841849 -4446.20375690 1863.38533841 -0.10311271 -2281.41496138 1137.07026113 2.00639753 75.000078226758 75.000078226758 150.000156453516 -75.157694133226 -6.712424768822 -81.870118902048 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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4.0339 4.1656 4.5150 4.6063 4.6688 5.2157 5.7023 6.3078 6.4446 6.6068 6.7545 7.1308 7.6074 8.3250 8.4320 8.6138 8.7196 8.8684 9.0190 9.1462 9.3065 9.4265 9.7183 9.7836 9.8073 9.9600 10.1640 10.2830 22.0615 22.2045 22.4822 22.7634 22.9810 23.2410 23.5206 23.6572 23.8120 23.9699 24.0240 24.2460 24.3885 24.5719 24.9567 25.0856 25.4624 25.6268 25.7350 25.8318 25.9421 26.1370 26.2837 26.4941 26.7242 26.9445 27.2180 27.3555 27.6039 27.7812 27.9684 28.1233 28.1897 28.3814 28.6933 28.7504 29.0094 29.2567 29.7253 29.9161 30.1368 30.5172 30.5759 30.8593 31.3473 31.4246 31.5247 31.5737 31.7947 32.1367 32.2830 32.4439 32.8162 32.8855 33.0976 33.3178 33.5143 33.5446 33.6103 33.9327 34.4126 34.7151 34.8230 35.3841 35.8051 36.6761 37.1398 38.3234 38.6606 39.1649 39.2753 39.6845 40.4336 40.6488 41.2550 46.6098 47.1897 47.7264 47.9715 48.1046 48.1145 48.1709 48.2229 48.2316 48.3429 48.3602 48.3893 48.4117 48.4815 48.5007 48.5286 48.5714 48.5783 48.6034 48.6389 48.6754 48.6866 48.7137 48.7578 48.7809 48.8754 48.8829 48.9339 48.9535 49.0008 49.0339 49.0885 49.1716 49.1850 49.3278 49.3474 49.4177 49.6082 49.9134 50.2362 50.6133 50.8704 51.0577 51.4773 51.8799 52.3593 52.9890 53.3193 53.4973 53.7431 53.7689 54.1968 54.2399 54.6918 54.8335 55.2660 55.3515 55.7033 55.9223 56.2232 67.4883 67.5162 68.0611 68.5456 68.7341 69.0463 69.4642 69.7982 70.0719 70.1949 70.6095 70.9249 71.4061 72.4113 72.8385 73.2297 73.5806 73.6267 74.1019 74.2065 74.3660 74.5309 74.7776 74.8529 75.2419 75.3715 75.5527 75.6476 75.9982 76.5378 687.0051 688.1584 688.6613 690.7344 691.5308 692.3457 692.8805 694.0506 694.8508 695.2793 695.6840 696.2249 696.4136 696.8848 697.1802 -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 -0.898619 0.470259 0.458251 -0.947295 0.461082 -0.939211 0.449056 0.451109 0.456598 -0.903965 0.470090 -0.903343 0.461145 -0.897776 0.467218 0.469450 -0.949284 0.454593 0.451384 -0.933780 0.471004 0.462737 -0.916566 0.444277 0.459157 -0.909171 0.458656 0.456880 -0.892623 0.464810 0.468980 -0.950438 0.453200 0.453001 -0.913962 0.458801 0.458354 -0.940688 0.464084 0.463828 -0.917846 0.453471 0.469817 0.461633 0.471644 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 8.8986 0.5297 0.5417 8.9473 0.5389 8.9392 0.5509 0.5489 0.5434 8.9040 0.5299 8.9033 0.5389 8.8978 0.5328 0.5306 8.9493 0.5454 0.5486 8.9338 0.5290 0.5373 8.9166 0.5557 0.5408 8.9092 0.5413 0.5431 8.8926 0.5352 0.5310 8.9504 0.5468 0.5470 8.9140 0.5412 0.5416 8.9407 0.5359 0.5362 8.9178 0.5465 0.5302 0.5384 0.5284 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4703 0.4583 -0.9473 0.4611 -0.9392 0.4491 0.4511 0.4566 -0.9040 0.4701 -0.9033 0.4611 -0.8978 0.4672 0.4694 -0.9493 0.4546 0.4514 -0.9338 0.4710 0.4627 -0.9166 0.4443 0.4592 -0.9092 0.4587 0.4569 -0.8926 0.4648 0.4690 -0.9504 0.4532 0.4530 -0.9140 0.4588 0.4584 -0.9407 0.4641 0.4638 -0.9178 0.4535 0.4698 0.4616 0.4716 1.6915 0.8044 0.8113 1.6214 0.8119 1.6090 0.8252 0.8267 0.8116 1.6810 0.7650 1.6402 0.7720 1.6850 0.8089 0.7645 1.5901 0.8168 0.8187 1.6541 0.8028 0.8113 1.6278 0.8173 0.8100 1.6291 0.7743 0.8142 1.6925 0.8087 0.7647 1.5908 0.8229 0.8156 1.6251 0.8158 0.7737 1.6446 0.8081 0.8090 1.6682 0.8175 0.7639 0.8100 0.8038 1.6915 0.8044 0.8113 1.6214 0.8119 1.6090 0.8252 0.8267 0.8116 1.6810 0.7650 1.6402 0.7720 1.6850 0.8089 0.7645 1.5901 0.8168 0.8187 1.6541 0.8028 0.8113 1.6278 0.8173 0.8100 1.6291 0.7743 0.8142 1.6925 0.8087 0.7647 1.5908 0.8229 0.8156 1.6251 0.8158 0.7737 1.6446 0.8081 0.8090 1.6682 0.8175 0.7639 0.8100 0.8038 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1299 0.1440 0.7620 0.6148 0.6177 0.1837 0.6849 0.1260 0.6582 0.6557 0.1708 0.1467 0.6829 0.6934 0.1865 0.1431 0.1691 0.1182 0.7617 0.1484 0.1165 0.7734 0.1551 0.6340 0.7629 0.1312 0.6859 0.6916 0.1266 0.6481 0.6531 0.1496 0.7299 0.6928 0.1653 0.7759 0.6818 0.1304 0.6400 0.7641 0.1246 0.6699 0.6917 0.1533 0.6659 0.7756 0.1478 0.6514 0.6618 0.1296 0.6836 0.6728 0 17 0 39 0 42 0 44 1 9 1 31 2 11 2 40 3 4 3 7 3 14 4 19 5 6 5 8 5 44 6 25 7 16 8 13 9 10 9 20 9 24 11 12 11 21 13 14 13 15 13 43 16 17 16 18 18 28 19 20 19 21 19 38 22 23 22 24 22 29 25 26 25 27 27 40 28 29 28 30 28 33 31 32 31 33 32 34 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020212551 -1144.218940935858 -0.75716 -0.04101 -0.79817 1.14172 0.21208 1.35381 -0.44179 -0.03627 -0.47806 1.64269 4.17538 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:1.6643,-1.8758,-.9554;-3.7306,.2972,-.4355;1.0238,3.3951,-.0247;-.0822,-.1661,2.3132;-.4409,.3914,1.5869;3.9079,-1.0869,.244;4.2843,-.4203,-.3654;-.0089,-1.0711,1.9301;3.472,-.5473,.9303;-3.6915,.974,.2897;-4.3838,1.6161,.1063;.1985,3.8457,.2402;.346,4.0883,1.1601;2.4638,.6672,1.8881;1.5552,.3586,2.1177;2.8178,1.0689,2.6875;.1199,-2.667,1.2099;.6414,-2.4619,.4101;-.8019,-2.7509,.9031;-1.0179,1.3849,.2825;-1.9984,1.3802,.2464;-.7175,2.3185,.3138;-3.1089,-.7531,2.4334;-2.1851,-.5241,2.6092;-3.4076,-.0725,1.8027;4.754,1.0273,-1.3795;4.5846,.7873,-2.2959;3.9597,1.5297,-1.1117;-2.5952,-2.6333,.5231;-2.8327,-2.0163,1.2543;-3.0831,-3.4433,.7037;-3.6199,-.9812,-1.5097;-2.8904,-.8026,-2.1419;-3.2657,-1.6488,-.8929;-1.6102,-.4903,-3.3237;-.842,-.1534,-2.8156;-1.9177,.27,-3.8264;.4738,.4446,-1.7766;-.1177,.7135,-1.0377;.8901,-.3971,-1.4885;2.3571,2.1651,-.4703;1.7799,1.602,-1.0219;1.8667,-2.5008,-1.6589;2.3832,1.7009,.3924;2.5365,-1.6253,-.5509; 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 1438.4737182405 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 3.096e-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:1.6643,-1.8758,-.9554;-3.7306,.2972,-.4355;1.0238,3.3951,-.0247;-.0822,-.1661,2.3132;-.4409,.3914,1.5869;3.9079,-1.0869,.244;4.2843,-.4203,-.3654;-.0089,-1.0711,1.9301;3.472,-.5473,.9303;-3.6915,.974,.2897;-4.3838,1.6161,.1063;.1985,3.8457,.2402;.346,4.0883,1.1601;2.4638,.6672,1.8881;1.5552,.3586,2.1177;2.8178,1.0689,2.6875;.1199,-2.667,1.2099;.6414,-2.4619,.4101;-.8019,-2.7509,.9031;-1.0179,1.3849,.2825;-1.9984,1.3802,.2464;-.7175,2.3185,.3138;-3.1089,-.7531,2.4334;-2.1851,-.5241,2.6092;-3.4076,-.0725,1.8027;4.754,1.0273,-1.3795;4.5846,.7873,-2.2959;3.9597,1.5297,-1.1117;-2.5952,-2.6333,.5231;-2.8327,-2.0163,1.2543;-3.0831,-3.4433,.7037;-3.6199,-.9812,-1.5097;-2.8904,-.8026,-2.1419;-3.2657,-1.6488,-.8929;-1.6102,-.4903,-3.3237;-.842,-.1534,-2.8156;-1.9177,.27,-3.8264;.4738,.4446,-1.7766;-.1177,.7135,-1.0377;.8901,-.3971,-1.4885;2.3571,2.1651,-.4703;1.7799,1.602,-1.0219;1.8667,-2.5008,-1.6589;2.3832,1.7009,.3924;2.5365,-1.6253,-.5509; 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 1726.5697 GEPOL Surface-area 1326.8885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34465657 1438.47371824 -2582.81837481 -4446.20177096 1863.38339615 -0.10311359 -2281.41209431 1137.06743774 2.00639999 75.000078228111 75.000078228111 150.000156456222 -75.157614278566 -6.712422608202 -81.870036886769 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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