Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1337,.4856,-.7293;1.5783,1.1494,-1.1736;1.7479,-.3734,-.9789;-.5061,2.2028,-.0904;-3.2912,.1138,.4989;.1805,-2.0101,-.5804;1.5307,.962,1.762;2.1967,1.5489,2.1205;-.7978,-2.246,.6641;-.3397,-2.0167,1.4959;1.8171,.7458,.8277;-1.4744,-1.5572,.5445;-2.4051,-.0544,.179;-1.849,.7177,.473;-.8528,1.98,.7906;-.088,1.6439,1.2888;.7407,-1.7924,-1.3826;1.0237,-2.6297,-1.7492;.1624,2.1044,-1.7847;-.3825,1.3135,-2.0615;.098,2.7414,-2.4958;.6363,-1.3916,2.8157;.9162,-.5092,2.5064;1.4366,-1.8782,3.017;-1.1963,-.0689,-2.3117;-1.7855,-.1242,-1.5397;-.5106,-.7418,-2.151; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 625.2937112841 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 2.907e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1337,.4856,-.7293;1.5783,1.1494,-1.1736;1.7479,-.3734,-.9789;-.5061,2.2028,-.0904;-3.2912,.1138,.4989;.1805,-2.0101,-.5804;1.5307,.962,1.762;2.1967,1.5489,2.1205;-.7978,-2.246,.6641;-.3397,-2.0167,1.4959;1.8171,.7458,.8277;-1.4744,-1.5572,.5445;-2.4051,-.0544,.179;-1.849,.7177,.473;-.8528,1.98,.7906;-.088,1.6439,1.2888;.7407,-1.7924,-1.3826;1.0237,-2.6297,-1.7492;.1624,2.1044,-1.7847;-.3825,1.3135,-2.0615;.098,2.7414,-2.4958;.6363,-1.3916,2.8157;.9162,-.5092,2.5064;1.4366,-1.8782,3.017;-1.1963,-.0689,-2.3117;-1.7855,-.1242,-1.5397;-.5106,-.7418,-2.151; 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 1927 GEPOL Volume 1020.7201 GEPOL Surface-area 791.1853 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59779526 625.29371128 -1311.89150654 -2193.20288219 881.31137565 -0.05632230 -1368.98880984 682.39101459 2.00616477 45.000041693230 45.000041693230 90.000083386459 -45.121349514817 -4.032538666503 -49.153888181320 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1648 -530.1445 -530.1282 -530.1275 -530.0007 -529.9174 -529.8854 -529.8673 -529.7831 -30.6131 -30.2969 -30.2379 -30.1906 -29.9755 -29.7690 -29.6978 -29.5226 -29.3404 -16.3481 -16.2432 -16.2225 -16.1330 -15.9899 -15.8348 -15.7499 -15.7181 -15.6610 -13.7001 -13.1809 -12.7862 -12.4840 -12.3677 -11.8311 -11.7831 -11.7310 -11.0505 -10.0922 -10.0776 -10.0653 -10.0296 -9.9833 -9.8755 -9.8685 -9.8173 -9.7544 2.9854 4.1890 4.4316 4.5630 5.1158 6.5444 6.6454 6.7596 6.8776 8.4169 8.9321 9.0701 9.2060 9.6080 9.7836 10.0348 10.2553 10.3446 22.2027 22.5073 22.5372 23.1075 23.3859 23.7321 24.1191 24.3773 24.6445 24.9212 25.1749 25.2591 25.4860 25.9289 26.3788 26.9104 27.0466 27.2026 27.5750 28.2487 28.9611 29.2473 29.7781 29.8694 30.2173 30.4871 31.0080 31.5612 31.8139 32.1207 32.4169 32.6334 33.3017 33.4353 33.7849 34.4414 34.7250 34.8283 35.3518 35.6742 37.5332 38.3866 38.5793 39.0944 39.9631 46.1981 47.5313 47.9187 48.1878 48.2752 48.3579 48.4521 48.5296 48.5532 48.5856 48.6043 48.6849 48.7039 48.7181 48.7761 48.8535 49.0408 49.0484 49.0733 49.1401 49.1854 49.2733 49.4596 50.2446 50.8264 51.1979 52.1678 53.0356 53.3958 53.5870 53.6455 54.3458 54.6042 54.8323 55.3329 55.7901 68.5162 69.0795 69.5532 69.7544 70.2403 70.4916 70.7023 70.9160 71.1787 74.5588 74.9300 75.2479 75.5045 75.6627 75.9918 76.3271 76.7096 77.0389 686.6924 689.3797 692.1827 692.9893 694.2068 695.5603 695.9988 696.7838 697.1152 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.943410 0.456857 0.460310 0.454737 0.466231 0.471438 -0.909945 0.466531 -0.950284 0.457471 0.472650 0.458449 -0.909375 0.469722 -0.941559 0.458810 -0.911737 0.465944 -0.911718 0.469217 0.466066 -0.917343 0.466166 0.459308 -0.938801 0.456907 0.457358 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9434 0.5431 0.5397 0.5453 0.5338 0.5286 8.9099 0.5335 8.9503 0.5425 0.5273 0.5416 8.9094 0.5303 8.9416 0.5412 8.9117 0.5341 8.9117 0.5308 0.5339 8.9173 0.5338 0.5407 8.9388 0.5431 0.5426 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9434 0.4569 0.4603 0.4547 0.4662 0.4714 -0.9099 0.4665 -0.9503 0.4575 0.4727 0.4584 -0.9094 0.4697 -0.9416 0.4588 -0.9117 0.4659 -0.9117 0.4692 0.4661 -0.9173 0.4662 0.4593 -0.9388 0.4569 0.4574 1.6058 0.8153 0.8129 0.8171 0.7681 0.8034 1.6731 0.7677 1.5972 0.8187 0.8019 0.8128 1.6707 0.8052 1.6061 0.8135 1.6710 0.7683 1.6676 0.8040 0.7688 1.6217 0.8066 0.7742 1.6101 0.8140 0.8153 1.6058 0.8153 0.8129 0.8171 0.7681 0.8034 1.6731 0.7677 1.5972 0.8187 0.8019 0.8128 1.6707 0.8052 1.6061 0.8135 1.6710 0.7683 1.6676 0.8040 0.7688 1.6217 0.8066 0.7742 1.6101 0.8140 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6845 0.6787 0.1927 0.1283 0.1327 0.6870 0.1271 0.7648 0.1981 0.6004 0.7644 0.6038 0.1287 0.1331 0.6685 0.6822 0.1501 0.1288 0.6146 0.1241 0.1861 0.6839 0.7649 0.1334 0.6094 0.7646 0.1897 0.6696 0.7739 0.6886 0.6807 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.011073450 -686.521771920240 0.71974 0.07248 0.79222 0.31558 0.04702 0.36260 -0.04488 0.03694 -0.00793 0.87130 2.21466 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.164,.4829,-.7449;1.586,1.1376,-1.1813;1.7597,-.3808,-.9629;-.5519,2.2123,-.0937;-3.295,.1061,.488;.1822,-2.0292,-.5734;1.5202,.9487,1.7542;2.1762,1.5378,2.1395;-.809,-2.2636,.6821;-.2951,-2.0113,1.4811;1.8262,.7615,.8206;-1.4597,-1.544,.5655;-2.3978,-.056,.1822;-1.8538,.7228,.481;-.8679,2.0087,.8074;-.0761,1.6726,1.27;.7359,-1.792,-1.3735;1.0278,-2.624,-1.7576;.1535,2.1008,-1.7807;-.3831,1.3129,-2.0771;.1064,2.7463,-2.4917;.6263,-1.3823,2.8503;.9602,-.5252,2.5137;1.4131,-1.9125,3.0117;-1.2155,-.0789,-2.3466;-1.788,-.0916,-1.5551;-.5252,-.744,-2.1534; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 622.4633895580 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 2.971e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.164,.4829,-.7449;1.586,1.1376,-1.1813;1.7597,-.3808,-.9629;-.5519,2.2123,-.0937;-3.295,.1061,.488;.1822,-2.0292,-.5734;1.5202,.9487,1.7542;2.1762,1.5378,2.1395;-.809,-2.2636,.6821;-.2951,-2.0113,1.4811;1.8262,.7615,.8206;-1.4597,-1.544,.5655;-2.3978,-.056,.1822;-1.8538,.7228,.481;-.8679,2.0087,.8074;-.0761,1.6726,1.27;.7359,-1.792,-1.3735;1.0278,-2.624,-1.7576;.1535,2.1008,-1.7807;-.3831,1.3129,-2.0771;.1064,2.7463,-2.4917;.6263,-1.3823,2.8503;.9602,-.5252,2.5137;1.4131,-1.9125,3.0117;-1.2155,-.0789,-2.3466;-1.788,-.0916,-1.5551;-.5252,-.744,-2.1534; 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 1919 GEPOL Volume 1025.1696 GEPOL Surface-area 795.8966 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59948974 622.46338956 -1309.06287929 -2187.47893579 878.41605650 -0.05922658 -1368.86771953 682.26822979 2.00634832 45.000083372651 45.000083372651 90.000166745303 -45.103270209340 -4.030084238624 -49.133354447963 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2245 -530.1766 -530.1506 -530.1500 -530.0220 -529.9507 -529.9269 -529.9019 -529.8114 -30.5753 -30.2845 -30.2002 -30.1643 -29.9525 -29.7433 -29.6787 -29.4968 -29.3237 -16.2719 -16.1580 -16.1479 -16.0771 -15.9029 -15.7834 -15.6919 -15.6569 -15.6141 -13.6516 -13.1555 -12.7887 -12.4750 -12.4202 -11.8450 -11.8234 -11.7887 -11.1113 -10.1001 -10.0849 -10.0728 -10.0412 -9.9512 -9.8767 -9.8752 -9.8274 -9.7608 2.9240 4.1423 4.3752 4.5021 5.0602 6.4908 6.6001 6.6966 6.7988 8.4120 8.8317 8.9591 9.0480 9.5035 9.6943 9.9215 10.1764 10.2444 22.2949 22.5234 22.5757 23.1301 23.4244 23.7909 24.1486 24.3718 24.6300 24.9303 25.1720 25.2705 25.4747 25.9424 26.4039 26.9502 27.0915 27.2654 27.5859 28.2970 28.8914 29.1882 29.6674 29.8157 30.2109 30.4866 30.9737 31.4084 31.7332 32.0502 32.3692 32.5879 33.1682 33.3513 33.5628 34.3290 34.5227 34.6988 35.2437 35.5518 37.5729 38.4850 38.8006 39.1308 40.1842 46.1916 47.5848 47.9634 48.2102 48.2674 48.3417 48.4658 48.5316 48.5571 48.6110 48.6254 48.6662 48.7089 48.7275 48.7359 48.8587 48.9655 49.0326 49.0523 49.1402 49.1735 49.2509 49.4057 50.1709 50.7411 51.1147 52.1788 52.9976 53.3362 53.4998 53.5948 54.3144 54.5686 54.7697 55.3537 55.8156 68.4346 68.9660 69.4590 69.5821 70.0340 70.2333 70.4718 70.6684 71.0435 74.4154 74.7547 75.0128 75.1752 75.4480 75.5513 75.8840 76.3707 76.5487 686.5997 689.3020 692.1957 692.9131 694.2732 695.5480 695.8654 696.6946 696.9867 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.942022 0.455538 0.459405 0.453955 0.467038 0.470584 -0.906182 0.467707 -0.950708 0.454780 0.472475 0.457073 -0.907107 0.469076 -0.941138 0.456949 -0.909732 0.466361 -0.909118 0.467642 0.466571 -0.915875 0.465107 0.458430 -0.937838 0.455184 0.455845 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9420 0.5445 0.5406 0.5460 0.5330 0.5294 8.9062 0.5323 8.9507 0.5452 0.5275 0.5429 8.9071 0.5309 8.9411 0.5431 8.9097 0.5336 8.9091 0.5324 0.5334 8.9159 0.5349 0.5416 8.9378 0.5448 0.5442 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9420 0.4555 0.4594 0.4540 0.4670 0.4706 -0.9062 0.4677 -0.9507 0.4548 0.4725 0.4571 -0.9071 0.4691 -0.9411 0.4569 -0.9097 0.4664 -0.9091 0.4676 0.4666 -0.9159 0.4651 0.4584 -0.9378 0.4552 0.4558 1.6076 0.8158 0.8130 0.8170 0.7674 0.8043 1.6797 0.7665 1.5959 0.8210 0.8022 0.8140 1.6739 0.8059 1.6066 0.8151 1.6731 0.7679 1.6702 0.8058 0.7684 1.6246 0.8073 0.7745 1.6110 0.8151 0.8162 1.6076 0.8158 0.8130 0.8170 0.7674 0.8043 1.6797 0.7665 1.5959 0.8210 0.8022 0.8140 1.6739 0.8059 1.6066 0.8151 1.6731 0.7679 1.6702 0.8058 0.7684 1.6246 0.8073 0.7745 1.6110 0.8151 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6867 0.6797 0.1919 0.1271 0.1324 0.6885 0.1264 0.7642 0.1965 0.6034 0.7636 0.6054 0.1309 0.1369 0.6682 0.6823 0.1531 0.1303 0.6166 0.1237 0.1851 0.6841 0.7646 0.1324 0.6138 0.7644 0.1875 0.6679 0.7753 0.6904 0.6829 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010997100 -686.523972559479 0.82489 0.07965 0.90453 0.34208 0.06457 0.40665 -0.11348 0.03871 -0.07478 0.99455 2.52795 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2013,.4837,-.7644;1.6047,1.1296,-1.1927;1.783,-.3807,-.963;-.5861,2.2386,-.0904;-3.2868,.0907,.4653;.1852,-2.0433,-.5618;1.4936,.9318,1.7414;2.1458,1.5128,2.1512;-.8096,-2.2757,.7191;-.2791,-1.9859,1.4974;1.8255,.7488,.8178;-1.4466,-1.544,.5803;-2.3765,-.0585,.1836;-1.8563,.7317,.4914;-.8834,2.0524,.823;-.0746,1.704,1.2534;.7312,-1.7829,-1.3573;1.0318,-2.6051,-1.7616;.1436,2.0942,-1.7734;-.3939,1.3195,-2.0912;.1204,2.7485,-2.4812;.6266,-1.3767,2.8872;1.0065,-.544,2.5224;1.3988,-1.9531,2.9907;-1.24,-.0931,-2.3856;-1.7992,-.0785,-1.5824;-.5463,-.7492,-2.1635; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 619.9342150153 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 3.078e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.027 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2013,.4837,-.7644;1.6047,1.1296,-1.1927;1.783,-.3807,-.963;-.5861,2.2386,-.0904;-3.2868,.0907,.4653;.1852,-2.0433,-.5618;1.4936,.9318,1.7414;2.1458,1.5128,2.1512;-.8096,-2.2757,.7191;-.2791,-1.9859,1.4974;1.8255,.7488,.8178;-1.4466,-1.544,.5803;-2.3765,-.0585,.1836;-1.8563,.7317,.4914;-.8834,2.0524,.823;-.0746,1.704,1.2534;.7312,-1.7829,-1.3573;1.0318,-2.6051,-1.7616;.1436,2.0942,-1.7734;-.3939,1.3195,-2.0912;.1204,2.7485,-2.4812;.6266,-1.3767,2.8872;1.0065,-.544,2.5224;1.3988,-1.9531,2.9907;-1.24,-.0931,-2.3856;-1.7992,-.0785,-1.5824;-.5463,-.7492,-2.1635; 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 1926 GEPOL Volume 1030.3169 GEPOL Surface-area 801.7693 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59972301 619.93421502 -1306.53393803 -2182.38528490 875.85134687 -0.06180660 -1368.78536324 682.18564023 2.00647050 45.000128491944 45.000128491944 90.000256983888 -45.090304163830 -4.027904546894 -49.118208710724 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2963 -530.2131 -530.1895 -530.1818 -530.0480 -529.9570 -529.9382 -529.9041 -529.7948 -30.5534 -30.2889 -30.1791 -30.1515 -29.9251 -29.7332 -29.6721 -29.4756 -29.3218 -16.1996 -16.1049 -16.0826 -16.0445 -15.7984 -15.7213 -15.6376 -15.6004 -15.5544 -13.6154 -13.1320 -12.7956 -12.4834 -12.4784 -11.8866 -11.8611 -11.8241 -11.1622 -10.1236 -10.1025 -10.0821 -10.0629 -9.9250 -9.8781 -9.8711 -9.8247 -9.7471 2.8748 4.0999 4.3360 4.4616 5.0085 6.4568 6.5495 6.6290 6.7556 8.3598 8.7083 8.8464 8.9175 9.3885 9.6117 9.7886 10.0883 10.1347 22.2832 22.5389 22.6128 23.1264 23.4544 23.8399 24.1286 24.3472 24.6478 24.9314 25.1479 25.3326 25.4831 25.9646 26.4266 27.0115 27.1343 27.3132 27.6193 28.3703 28.8818 29.1528 29.5515 29.8082 30.2159 30.4664 30.9855 31.2200 31.6122 31.9318 32.3282 32.6292 33.0192 33.2700 33.3633 34.1617 34.2955 34.6133 35.0949 35.4558 37.5326 38.5519 38.8873 39.1190 40.2477 46.1714 47.6066 47.9963 48.2037 48.2278 48.3420 48.4780 48.5053 48.5374 48.6142 48.6218 48.6439 48.7071 48.7227 48.7413 48.8997 48.9407 49.0083 49.0499 49.1604 49.1834 49.2698 49.3950 50.0849 50.6690 50.9959 52.1145 52.9700 53.2222 53.4055 53.5953 54.3469 54.5086 54.7122 55.2991 55.8032 68.2048 68.7929 69.3188 69.4000 69.8650 69.9746 70.2600 70.4472 71.0448 74.2127 74.3500 74.6942 74.8804 75.0781 75.2285 75.5361 75.8362 76.0940 686.5171 689.1670 692.1287 692.7440 694.2125 695.4854 695.7023 696.5668 696.8193 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.940199 0.453801 0.458421 0.452977 0.467448 0.469147 -0.902028 0.469168 -0.951373 0.452082 0.471910 0.455963 -0.904407 0.467526 -0.940519 0.455456 -0.907139 0.466628 -0.905608 0.465574 0.466959 -0.914675 0.464420 0.457415 -0.936359 0.453495 0.453916 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9402 0.5462 0.5416 0.5470 0.5326 0.5309 8.9020 0.5308 8.9514 0.5479 0.5281 0.5440 8.9044 0.5325 8.9405 0.5445 8.9071 0.5334 8.9056 0.5344 0.5330 8.9147 0.5356 0.5426 8.9364 0.5465 0.5461 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9402 0.4538 0.4584 0.4530 0.4674 0.4691 -0.9020 0.4692 -0.9514 0.4521 0.4719 0.4560 -0.9044 0.4675 -0.9405 0.4555 -0.9071 0.4666 -0.9056 0.4656 0.4670 -0.9147 0.4644 0.4574 -0.9364 0.4535 0.4539 1.6099 0.8166 0.8131 0.8170 0.7669 0.8061 1.6866 0.7650 1.5940 0.8234 0.8033 0.8146 1.6769 0.8077 1.6073 0.8159 1.6756 0.7676 1.6737 0.8084 0.7679 1.6266 0.8069 0.7750 1.6118 0.8158 0.8172 1.6099 0.8166 0.8131 0.8170 0.7669 0.8061 1.6866 0.7650 1.5940 0.8234 0.8033 0.8146 1.6769 0.8077 1.6073 0.8159 1.6756 0.7676 1.6737 0.8084 0.7679 1.6266 0.8069 0.7750 1.6118 0.8158 0.8172 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6906 0.6816 0.1898 0.1248 0.1315 0.6914 0.1245 0.7640 0.1935 0.6088 0.7626 0.6091 0.1317 0.1400 0.6683 0.6834 0.1557 0.1303 0.6211 0.1218 0.1829 0.6849 0.7645 0.1303 0.6214 0.7644 0.1830 0.6656 0.7765 0.6938 0.6868 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010919222 -686.524730424293 0.88178 0.09087 0.97266 0.32443 0.08829 0.41272 -0.22051 0.03917 -0.18134 1.07205 2.72493 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2159,.4817,-.7731;1.6187,1.1271,-1.1995;1.7956,-.38,-.9742;-.589,2.2575,-.0856;-3.2792,.0857,.4568;.1946,-2.0334,-.553;1.4765,.9193,1.736;2.1267,1.4934,2.1581;-.807,-2.2771,.7339;-.2782,-1.9947,1.5123;1.8205,.7423,.8171;-1.4422,-1.5438,.5998;-2.3666,-.0589,.1821;-1.8555,.7352,.4899;-.8884,2.0737,.8259;-.0811,1.7192,1.2521;.7259,-1.7754,-1.3563;1.0275,-2.5972,-1.7583;.1417,2.0931,-1.7703;-.3923,1.3227,-2.0965;.1269,2.7488,-2.4764;.6375,-1.3876,2.887;1.0056,-.5519,2.528;1.4092,-1.9509,2.9963;-1.2538,-.0975,-2.4013;-1.8089,-.0841,-1.5976;-.5609,-.7521,-2.178; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 619.2989433259 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 3.127e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.026 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2159,.4817,-.7731;1.6187,1.1271,-1.1995;1.7956,-.38,-.9742;-.589,2.2575,-.0856;-3.2792,.0857,.4568;.1946,-2.0334,-.553;1.4765,.9193,1.736;2.1267,1.4934,2.1581;-.807,-2.2771,.7339;-.2782,-1.9947,1.5123;1.8205,.7423,.8171;-1.4422,-1.5438,.5998;-2.3666,-.0589,.1821;-1.8555,.7352,.4899;-.8884,2.0737,.8259;-.0811,1.7192,1.2521;.7259,-1.7754,-1.3563;1.0275,-2.5972,-1.7583;.1417,2.0931,-1.7703;-.3923,1.3227,-2.0965;.1269,2.7488,-2.4764;.6375,-1.3876,2.887;1.0056,-.5519,2.528;1.4092,-1.9509,2.9963;-1.2538,-.0975,-2.4013;-1.8089,-.0841,-1.5976;-.5609,-.7521,-2.178; 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 1930 GEPOL Volume 1031.3472 GEPOL Surface-area 803.2746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59969765 619.29894333 -1305.89864098 -2181.10458071 875.20593973 -0.06176772 -1368.82233655 682.22263890 2.00641588 45.000136749434 45.000136749434 90.000273498869 -45.095369435933 -4.027713634497 -49.123083070430 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3144 -530.2178 -530.1968 -530.1790 -529.9868 -529.9430 -529.9341 -529.8938 -529.7634 -30.5607 -30.3068 -30.1902 -30.1644 -29.9600 -29.7492 -29.6878 -29.4940 -29.3403 -16.1826 -16.1026 -16.0821 -16.0423 -15.8620 -15.7224 -15.6408 -15.6084 -15.5590 -13.5995 -13.1378 -12.8010 -12.5012 -12.4812 -11.8904 -11.8689 -11.8360 -11.1720 -10.1316 -10.1070 -10.0859 -10.0730 -9.9245 -9.8813 -9.8715 -9.8276 -9.7400 2.8776 4.1215 4.3406 4.4658 5.0482 6.4631 6.5369 6.6114 6.7823 8.3806 8.6800 8.8419 8.8988 9.3519 9.6120 9.7503 10.0980 10.1221 22.2659 22.5622 22.6160 23.1452 23.4640 23.8615 24.1009 24.3410 24.6511 24.9609 25.1735 25.3446 25.5076 26.0030 26.4642 27.0366 27.1697 27.3316 27.6570 28.3872 28.8747 29.1600 29.5201 29.8384 30.2215 30.4622 31.0035 31.2020 31.5561 31.8739 32.3634 32.6600 32.9909 33.2435 33.3385 34.1038 34.2904 34.5476 35.0739 35.4581 37.5168 38.5500 38.8587 39.1029 40.2524 46.1566 47.6268 48.0045 48.1892 48.2201 48.3350 48.4635 48.4845 48.5154 48.6007 48.6025 48.6382 48.6908 48.7094 48.7359 48.8740 48.9370 48.9966 49.0366 49.1610 49.1868 49.2687 49.3932 50.0547 50.6523 50.9998 52.0919 53.0004 53.2608 53.3960 53.6057 54.4102 54.4857 54.6818 55.2835 55.7844 68.1604 68.8317 69.3603 69.4005 69.8516 69.9158 70.2344 70.3909 71.1327 74.2217 74.4812 74.5935 74.8818 74.9691 75.1989 75.5446 75.7571 76.0322 686.5137 689.1839 692.0768 692.6603 694.2107 695.4328 695.6606 696.4961 696.7722 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.939353 0.453157 0.458100 0.452687 0.467400 0.468320 -0.900810 0.469433 -0.952221 0.452405 0.471303 0.455318 -0.903190 0.466664 -0.940113 0.455091 -0.906037 0.466541 -0.904012 0.464522 0.466979 -0.914552 0.464532 0.457277 -0.935665 0.452892 0.453332 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9394 0.5468 0.5419 0.5473 0.5326 0.5317 8.9008 0.5306 8.9522 0.5476 0.5287 0.5447 8.9032 0.5333 8.9401 0.5449 8.9060 0.5335 8.9040 0.5355 0.5330 8.9146 0.5355 0.5427 8.9357 0.5471 0.5467 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9394 0.4532 0.4581 0.4527 0.4674 0.4683 -0.9008 0.4694 -0.9522 0.4524 0.4713 0.4553 -0.9032 0.4667 -0.9401 0.4551 -0.9060 0.4665 -0.9040 0.4645 0.4670 -0.9146 0.4645 0.4573 -0.9357 0.4529 0.4533 1.6106 0.8168 0.8134 0.8171 0.7668 0.8075 1.6884 0.7646 1.5927 0.8234 0.8042 0.8151 1.6780 0.8089 1.6076 0.8160 1.6765 0.7676 1.6750 0.8098 0.7677 1.6267 0.8071 0.7751 1.6120 0.8161 0.8175 1.6106 0.8168 0.8134 0.8171 0.7668 0.8075 1.6884 0.7646 1.5927 0.8234 0.8042 0.8151 1.6780 0.8089 1.6076 0.8160 1.6765 0.7676 1.6750 0.8098 0.7677 1.6267 0.8071 0.7751 1.6120 0.8161 0.8175 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6930 0.6826 0.1880 0.1231 0.1311 0.6931 0.1235 0.7642 0.1917 0.6119 0.7625 0.6120 0.1310 0.1402 0.6682 0.6846 0.1559 0.1299 0.6242 0.1205 0.1812 0.6862 0.7647 0.1287 0.6259 0.7646 0.1799 0.6658 0.7766 0.6959 0.6891 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010885287 -686.525080766396 0.89423 0.09853 0.99276 0.33383 0.09427 0.42809 -0.19699 0.04157 -0.15541 1.09224 2.77625 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2341,.4799,-.782;1.6405,1.1268,-1.2066;1.8114,-.3777,-.9877;-.5885,2.2813,-.0809;-3.2694,.0799,.4491;.1956,-2.0235,-.5492;1.4544,.9079,1.7301;2.1041,1.4725,2.1611;-.8007,-2.2757,.7601;-.278,-1.9982,1.5415;1.809,.7319,.8183;-1.4369,-1.5457,.6245;-2.3568,-.0594,.1794;-1.8564,.7401,.4817;-.8948,2.1008,.8268;-.0965,1.7328,1.2537;.7218,-1.7656,-1.352;1.0254,-2.5858,-1.7517;.1442,2.0931,-1.7702;-.3942,1.3318,-2.0981;.1352,2.7486,-2.474;.6523,-1.3979,2.9072;1.0034,-.5638,2.5311;1.4265,-1.9653,2.9815;-1.2693,-.1043,-2.4215;-1.8207,-.0941,-1.6184;-.5758,-.7547,-2.1986; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.1030774467 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 3.180e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2341,.4799,-.782;1.6405,1.1268,-1.2066;1.8114,-.3777,-.9877;-.5885,2.2813,-.0809;-3.2694,.0799,.4491;.1956,-2.0235,-.5492;1.4544,.9079,1.7301;2.1041,1.4725,2.1611;-.8007,-2.2757,.7601;-.278,-1.9982,1.5415;1.809,.7319,.8183;-1.4369,-1.5457,.6245;-2.3568,-.0594,.1794;-1.8564,.7401,.4817;-.8948,2.1008,.8268;-.0965,1.7328,1.2537;.7218,-1.7656,-1.352;1.0254,-2.5858,-1.7517;.1442,2.0931,-1.7702;-.3942,1.3318,-2.0981;.1352,2.7486,-2.474;.6523,-1.3979,2.9072;1.0034,-.5638,2.5311;1.4265,-1.9653,2.9815;-1.2693,-.1043,-2.4215;-1.8207,-.0941,-1.6184;-.5758,-.7547,-2.1986; 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 1935 GEPOL Volume 1033.5317 GEPOL Surface-area 806.3276 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59933778 618.10307745 -1304.70241523 -2178.67525110 873.97283587 -0.06205744 -1368.86811451 682.26877672 2.00634729 45.000141805570 45.000141805570 90.000283611139 -45.100908102039 -4.027113690278 -49.128021792317 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3226 -530.2155 -530.2014 -530.1805 -530.0093 -529.9269 -529.9221 -529.8799 -529.7355 -30.5734 -30.3302 -30.2060 -30.1848 -29.9775 -29.7750 -29.7124 -29.5132 -29.3676 -16.1776 -16.1139 -16.0915 -16.0463 -15.8842 -15.7329 -15.6515 -15.6221 -15.5746 -13.5743 -13.1252 -12.8038 -12.5172 -12.4887 -11.9152 -11.8786 -11.8447 -11.1914 -10.1427 -10.1158 -10.0939 -10.0874 -9.9277 -9.8865 -9.8725 -9.8327 -9.7377 2.8739 4.1235 4.3455 4.4750 5.0503 6.4713 6.5221 6.5948 6.7773 8.3697 8.6405 8.8137 8.8880 9.3004 9.5973 9.7042 10.0540 10.1232 22.2429 22.5847 22.6420 23.1768 23.4821 23.8934 24.0893 24.3494 24.6607 25.0022 25.2061 25.3711 25.5584 26.0439 26.4674 27.0660 27.1986 27.3708 27.6691 28.4081 28.8692 29.1489 29.4858 29.8548 30.2157 30.4509 30.9839 31.1761 31.4669 31.7794 32.3384 32.6648 32.9821 33.2032 33.3516 34.0018 34.1881 34.4497 35.0684 35.4609 37.5039 38.5325 38.8333 39.0744 40.2962 46.1375 47.6226 48.0044 48.1650 48.2083 48.3287 48.4486 48.4548 48.4995 48.5719 48.5867 48.6357 48.6699 48.7025 48.7389 48.8599 48.9380 48.9730 49.0271 49.1460 49.1964 49.2765 49.3947 50.0176 50.6398 50.9678 52.0688 52.9908 53.3140 53.3962 53.6213 54.4462 54.5055 54.6751 55.2823 55.7791 68.0641 68.7614 69.3193 69.3228 69.8254 69.8540 70.2126 70.3407 71.1615 74.2147 74.4347 74.5317 74.8485 74.9304 75.1070 75.5434 75.7023 75.9055 686.5074 689.1484 691.9966 692.5483 694.1575 695.3496 695.5918 696.3868 696.6959 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938469 0.452516 0.457837 0.452295 0.467256 0.467271 -0.899209 0.469755 -0.952671 0.451987 0.470436 0.454831 -0.901894 0.465443 -0.939536 0.454967 -0.904866 0.466532 -0.902133 0.463115 0.467090 -0.915231 0.464800 0.457655 -0.934746 0.452269 0.452702 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9385 0.5475 0.5422 0.5477 0.5327 0.5327 8.8992 0.5302 8.9527 0.5480 0.5296 0.5452 8.9019 0.5346 8.9395 0.5450 8.9049 0.5335 8.9021 0.5369 0.5329 8.9152 0.5352 0.5423 8.9347 0.5477 0.5473 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9385 0.4525 0.4578 0.4523 0.4673 0.4673 -0.8992 0.4698 -0.9527 0.4520 0.4704 0.4548 -0.9019 0.4654 -0.9395 0.4550 -0.9049 0.4665 -0.9021 0.4631 0.4671 -0.9152 0.4648 0.4577 -0.9347 0.4523 0.4527 1.6111 0.8169 0.8135 0.8172 0.7667 0.8091 1.6903 0.7641 1.5911 0.8242 0.8056 0.8153 1.6787 0.8106 1.6078 0.8158 1.6772 0.7674 1.6763 0.8117 0.7675 1.6261 0.8070 0.7748 1.6119 0.8164 0.8177 1.6111 0.8169 0.8135 0.8172 0.7667 0.8091 1.6903 0.7641 1.5911 0.8242 0.8056 0.8153 1.6787 0.8106 1.6078 0.8158 1.6772 0.7674 1.6763 0.8117 0.7675 1.6261 0.8070 0.7748 1.6119 0.8164 0.8177 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6962 0.6839 0.1854 0.1204 0.1303 0.6954 0.1217 0.7646 0.1888 0.6166 0.7623 0.6161 0.1294 0.1402 0.6687 0.6862 0.1563 0.1288 0.6286 0.1184 0.1785 0.6879 0.7649 0.1261 0.6324 0.7648 0.1755 0.6654 0.7763 0.6988 0.6924 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010837494 -686.525319943578 0.88580 0.10651 0.99232 0.31549 0.10345 0.41895 -0.23185 0.04084 -0.19101 1.09394 2.78056 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2416,.4794,-.7867;1.6485,1.1276,-1.2088;1.8149,-.3775,-.9881;-.5941,2.2903,-.082;-3.2693,.0789,.4476;.1972,-2.018,-.5459;1.4461,.9034,1.7273;2.0941,1.4647,2.1643;-.8006,-2.2779,.7705;-.2769,-2.0042,1.5537;1.8058,.7307,.818;-1.4322,-1.5449,.6327;-2.3565,-.0584,.179;-1.8599,.7427,.4789;-.8985,2.1116,.827;-.1034,1.7362,1.2533;.7194,-1.7627,-1.3511;1.0237,-2.584,-1.7472;.1454,2.0961,-1.7722;-.388,1.3346,-2.1048;.1405,2.7511,-2.4762;.664,-1.4071,2.9148;1.0034,-.5707,2.5317;1.4383,-1.9726,2.9823;-1.2764,-.1072,-2.4309;-1.8256,-.0916,-1.6258;-.5817,-.755,-2.2061; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2349839544 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 3.208e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2416,.4794,-.7867;1.6485,1.1276,-1.2088;1.8149,-.3775,-.9881;-.5941,2.2903,-.082;-3.2693,.0789,.4476;.1972,-2.018,-.5459;1.4461,.9034,1.7273;2.0941,1.4647,2.1643;-.8006,-2.2779,.7705;-.2769,-2.0042,1.5537;1.8058,.7307,.818;-1.4322,-1.5449,.6327;-2.3565,-.0584,.179;-1.8599,.7427,.4789;-.8985,2.1116,.827;-.1034,1.7362,1.2533;.7194,-1.7627,-1.3511;1.0237,-2.584,-1.7472;.1454,2.0961,-1.7722;-.388,1.3346,-2.1048;.1405,2.7511,-2.4762;.664,-1.4071,2.9148;1.0034,-.5707,2.5317;1.4383,-1.9726,2.9823;-1.2764,-.1072,-2.4309;-1.8256,-.0916,-1.6258;-.5817,-.755,-2.2061; 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 1939 GEPOL Volume 1034.8474 GEPOL Surface-area 808.0524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59908686 617.23498395 -1303.83407082 -2176.93007895 873.09600813 -0.06237096 -1368.87834379 682.27925693 2.00633147 45.000145152625 45.000145152625 90.000290305250 -45.101448786992 -4.026578014752 -49.128026801743 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3481 -530.2319 -530.2286 -530.2028 -530.0146 -529.9301 -529.9249 -529.8807 -529.7417 -30.5767 -30.3398 -30.2128 -30.1946 -29.9846 -29.7771 -29.7172 -29.5190 -29.3756 -16.1791 -16.1229 -16.0985 -16.0506 -15.9116 -15.7330 -15.6527 -15.6275 -15.5799 -13.5592 -13.1188 -12.8026 -12.5234 -12.4863 -11.9226 -11.8782 -11.8472 -11.2032 -10.1516 -10.1249 -10.1054 -10.0981 -9.9320 -9.8895 -9.8748 -9.8343 -9.7387 2.8617 4.1177 4.3374 4.4693 5.0523 6.4603 6.5077 6.5768 6.7611 8.3533 8.6144 8.7850 8.8643 9.2635 9.5744 9.6669 10.0195 10.0946 22.2561 22.6051 22.6669 23.1970 23.4991 23.9112 24.0921 24.3587 24.6697 25.0144 25.2160 25.3826 25.5735 26.0613 26.4633 27.0615 27.2066 27.3763 27.6448 28.3985 28.8433 29.1265 29.4545 29.8328 30.1872 30.4287 30.9528 31.1487 31.4263 31.7326 32.3257 32.6369 32.9716 33.2000 33.3381 33.9327 34.1354 34.3936 35.0589 35.4487 37.5009 38.4954 38.8263 39.0738 40.3323 46.1065 47.6176 48.0054 48.1595 48.2084 48.3237 48.4356 48.4552 48.4908 48.5605 48.5827 48.6350 48.6613 48.6946 48.7407 48.8482 48.9359 48.9652 49.0225 49.1414 49.2067 49.2805 49.3951 50.0081 50.6282 50.9577 52.0596 52.9852 53.3334 53.3858 53.6198 54.4234 54.5257 54.6817 55.2821 55.7796 68.0017 68.7140 69.2703 69.2988 69.7897 69.8058 70.1723 70.2804 71.1431 74.1601 74.3429 74.5049 74.7848 74.9100 75.0400 75.4789 75.6249 75.7898 686.4740 689.1152 691.9436 692.4704 694.0966 695.2853 695.5298 696.3159 696.6367 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938102 0.452242 0.457757 0.452199 0.467388 0.466815 -0.898876 0.470078 -0.952666 0.451866 0.470181 0.454559 -0.901650 0.465050 -0.939410 0.454968 -0.904550 0.466760 -0.901557 0.462555 0.467332 -0.915546 0.464934 0.457779 -0.934537 0.451906 0.452526 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9381 0.5478 0.5422 0.5478 0.5326 0.5332 8.8989 0.5299 8.9527 0.5481 0.5298 0.5454 8.9016 0.5350 8.9394 0.5450 8.9045 0.5332 8.9016 0.5374 0.5327 8.9155 0.5351 0.5422 8.9345 0.5481 0.5475 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9381 0.4522 0.4578 0.4522 0.4674 0.4668 -0.8989 0.4701 -0.9527 0.4519 0.4702 0.4546 -0.9016 0.4650 -0.9394 0.4550 -0.9045 0.4668 -0.9016 0.4626 0.4673 -0.9155 0.4649 0.4578 -0.9345 0.4519 0.4525 1.6113 0.8169 0.8135 0.8172 0.7666 0.8098 1.6907 0.7638 1.5908 0.8243 0.8060 0.8155 1.6785 0.8111 1.6077 0.8157 1.6774 0.7672 1.6765 0.8124 0.7672 1.6256 0.8070 0.7748 1.6115 0.8166 0.8176 1.6113 0.8169 0.8135 0.8172 0.7666 0.8098 1.6907 0.7638 1.5908 0.8243 0.8060 0.8155 1.6785 0.8111 1.6077 0.8157 1.6774 0.7672 1.6765 0.8124 0.7672 1.6256 0.8070 0.7748 1.6115 0.8166 0.8176 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6975 0.6842 0.1844 0.1192 0.1300 0.6962 0.1208 0.7646 0.1877 0.6184 0.7621 0.6176 0.1287 0.1401 0.6690 0.6870 0.1561 0.1281 0.6303 0.1175 0.1774 0.6884 0.7648 0.1249 0.6352 0.7646 0.1734 0.6653 0.7760 0.6999 0.6935 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010809003 -686.525389766925 0.88732 0.11182 0.99914 0.31972 0.10660 0.42632 -0.23123 0.04153 -0.18970 1.10273 2.80293 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2432,.4786,-.7869;1.6531,1.1285,-1.2099;1.8165,-.3779,-.9889;-.5956,2.2945,-.0858;-3.2733,.0793,.4469;.1972,-2.0169,-.5439;1.4404,.9017,1.7275;2.0881,1.4619,2.1663;-.8008,-2.2776,.7765;-.2766,-2.0072,1.5617;1.8013,.7292,.8193;-1.4311,-1.5441,.6384;-2.3602,-.0575,.178;-1.8646,.7444,.4761;-.9006,2.1153,.8229;-.1083,1.7395,1.2529;.7193,-1.7625,-1.3492;1.0235,-2.585,-1.744;.1499,2.0996,-1.7774;-.3904,1.3418,-2.1055;.1451,2.7541,-2.482;.6746,-1.4139,2.9209;1.0077,-.5752,2.5362;1.4488,-1.9826,2.977;-1.2778,-.1075,-2.4335;-1.8285,-.0918,-1.6297;-.5815,-.7533,-2.2086; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.6835319831 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 3.224e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2432,.4786,-.7869;1.6531,1.1285,-1.2099;1.8165,-.3779,-.9889;-.5956,2.2945,-.0858;-3.2733,.0793,.4469;.1972,-2.0169,-.5439;1.4404,.9017,1.7275;2.0881,1.4619,2.1663;-.8008,-2.2776,.7765;-.2766,-2.0072,1.5617;1.8013,.7292,.8193;-1.4311,-1.5441,.6384;-2.3602,-.0575,.178;-1.8646,.7444,.4761;-.9006,2.1153,.8229;-.1083,1.7395,1.2529;.7193,-1.7625,-1.3492;1.0235,-2.585,-1.744;.1499,2.0996,-1.7774;-.3904,1.3418,-2.1055;.1451,2.7541,-2.482;.6746,-1.4139,2.9209;1.0077,-.5752,2.5362;1.4488,-1.9826,2.977;-1.2778,-.1075,-2.4335;-1.8285,-.0918,-1.6297;-.5815,-.7533,-2.2086; 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 1945 GEPOL Volume 1035.6714 GEPOL Surface-area 809.1510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59886331 616.68353198 -1303.28239529 -2175.83072810 872.54833281 -0.06240675 -1368.86503588 682.26617258 2.00635044 45.000142552180 45.000142552180 90.000285104359 -45.100227116064 -4.026184073857 -49.126411189921 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3446 -530.2271 -530.2227 -530.1999 -530.0060 -529.9288 -529.9238 -529.8850 -529.7456 -30.5710 -30.3348 -30.2085 -30.1894 -29.9743 -29.7760 -29.7164 -29.5175 -29.3756 -16.1783 -16.1211 -16.0932 -16.0474 -15.9116 -15.7371 -15.6555 -15.6330 -15.5863 -13.5474 -13.1029 -12.7963 -12.5166 -12.4797 -11.9208 -11.8724 -11.8448 -11.2025 -10.1495 -10.1251 -10.1032 -10.0962 -9.9276 -9.8896 -9.8745 -9.8358 -9.7391 2.8567 4.1125 4.3312 4.4652 5.0457 6.4515 6.5011 6.5673 6.7440 8.3429 8.6031 8.7696 8.8543 9.2500 9.5607 9.6503 10.0031 10.0728 22.2665 22.6226 22.6929 23.2145 23.5129 23.9207 24.1035 24.3685 24.6710 25.0153 25.2188 25.3868 25.5754 26.0669 26.4492 27.0610 27.2058 27.3739 27.6265 28.3898 28.8243 29.1123 29.4371 29.8134 30.1718 30.4171 30.9391 31.1220 31.4062 31.7075 32.3034 32.6223 32.9705 33.1987 33.3367 33.8937 34.1023 34.3626 35.0545 35.4373 37.4946 38.4683 38.8212 39.0601 40.3336 46.0895 47.6153 48.0071 48.1633 48.2142 48.3268 48.4357 48.4652 48.4931 48.5636 48.5858 48.6396 48.6634 48.6989 48.7484 48.8491 48.9348 48.9614 49.0213 49.1389 49.2050 49.2842 49.3979 50.0141 50.6309 50.9573 52.0607 52.9795 53.3450 53.3936 53.6270 54.4137 54.5342 54.6939 55.2921 55.7824 67.9677 68.6770 69.2210 69.2604 69.7584 69.7696 70.1404 70.2503 71.1007 74.1699 74.2774 74.4729 74.7548 74.8938 75.0095 75.4497 75.5680 75.7359 686.4589 689.1003 691.9134 692.4416 694.0583 695.2518 695.4944 696.2791 696.5990 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938148 0.452174 0.457745 0.452128 0.467255 0.466512 -0.898459 0.470045 -0.952428 0.451649 0.469935 0.454359 -0.901293 0.464816 -0.939330 0.455031 -0.904056 0.466755 -0.901033 0.462202 0.467359 -0.915367 0.464693 0.457871 -0.934516 0.451712 0.452388 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9381 0.5478 0.5423 0.5479 0.5327 0.5335 8.8985 0.5300 8.9524 0.5484 0.5301 0.5456 8.9013 0.5352 8.9393 0.5450 8.9041 0.5332 8.9010 0.5378 0.5326 8.9154 0.5353 0.5421 8.9345 0.5483 0.5476 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9381 0.4522 0.4577 0.4521 0.4673 0.4665 -0.8985 0.4700 -0.9524 0.4516 0.4699 0.4544 -0.9013 0.4648 -0.9393 0.4550 -0.9041 0.4668 -0.9010 0.4622 0.4674 -0.9154 0.4647 0.4579 -0.9345 0.4517 0.4524 1.6110 0.8170 0.8136 0.8172 0.7667 0.8101 1.6911 0.7638 1.5907 0.8245 0.8063 0.8156 1.6786 0.8113 1.6074 0.8156 1.6779 0.7672 1.6768 0.8127 0.7672 1.6257 0.8072 0.7747 1.6110 0.8167 0.8177 1.6110 0.8170 0.8136 0.8172 0.7667 0.8101 1.6911 0.7638 1.5907 0.8245 0.8063 0.8156 1.6786 0.8113 1.6074 0.8156 1.6779 0.7672 1.6768 0.8127 0.7672 1.6257 0.8072 0.7747 1.6110 0.8167 0.8177 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6980 0.6842 0.1838 0.1187 0.1300 0.6967 0.1202 0.7647 0.1869 0.6195 0.7622 0.6185 0.1283 0.1400 0.6693 0.6876 0.1560 0.1276 0.6313 0.1171 0.1766 0.6886 0.7648 0.1244 0.6368 0.7647 0.1720 0.6655 0.7759 0.7005 0.6941 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010789129 -686.525361055059 0.87844 0.11406 0.99250 0.32197 0.10720 0.42917 -0.23423 0.04154 -0.19269 1.09835 2.79179 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.243,.4787,-.7864;1.6539,1.13,-1.2092;1.8156,-.3778,-.9876;-.5993,2.2986,-.0912;-3.2811,.0799,.4463;.1973,-2.0174,-.5405;1.4335,.8991,1.729;2.0797,1.4589,2.1715;-.801,-2.2759,.7839;-.2758,-2.0097,1.5703;1.7976,.7289,.8215;-1.4297,-1.5414,.6463;-2.3669,-.0553,.1777;-1.8741,.7497,.4725;-.904,2.1198,.8175;-.1144,1.7379,1.2481;.7194,-1.7635,-1.3458;1.0243,-2.5874,-1.7386;.1518,2.107,-1.7837;-.38,1.3452,-2.1163;.1498,2.7602,-2.4903;.6899,-1.4247,2.9275;1.0156,-.5852,2.5362;1.4651,-1.9943,2.9706;-1.2782,-.1068,-2.4346;-1.8295,-.0856,-1.6311;-.5829,-.7532,-2.2079; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.0037930960 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 3.240e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.243,.4787,-.7864;1.6539,1.13,-1.2092;1.8156,-.3778,-.9876;-.5993,2.2986,-.0912;-3.2811,.0799,.4463;.1973,-2.0174,-.5405;1.4335,.8991,1.729;2.0797,1.4589,2.1715;-.801,-2.2759,.7839;-.2758,-2.0097,1.5703;1.7976,.7289,.8215;-1.4297,-1.5414,.6463;-2.3669,-.0553,.1777;-1.8741,.7497,.4725;-.904,2.1198,.8175;-.1144,1.7379,1.2481;.7194,-1.7635,-1.3458;1.0243,-2.5874,-1.7386;.1518,2.107,-1.7837;-.38,1.3452,-2.1163;.1498,2.7602,-2.4903;.6899,-1.4247,2.9275;1.0156,-.5852,2.5362;1.4651,-1.9943,2.9706;-1.2782,-.1068,-2.4346;-1.8295,-.0856,-1.6311;-.5829,-.7532,-2.2079; 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 1946 GEPOL Volume 1036.6101 GEPOL Surface-area 810.4827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59874958 616.00379310 -1302.60254267 -2174.47533793 871.87279526 -0.06259504 -1368.84848407 682.24973449 2.00637452 45.000144638648 45.000144638648 90.000289277296 -45.097826130847 -4.025659579767 -49.123485710614 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3505 -530.2322 -530.2255 -530.2080 -530.0152 -529.9260 -529.9237 -529.8819 -529.7531 -30.5631 -30.3278 -30.2054 -30.1820 -29.9684 -29.7708 -29.7122 -29.5165 -29.3771 -16.1715 -16.1154 -16.0871 -16.0422 -15.9087 -15.7370 -15.6549 -15.6353 -15.5869 -13.5361 -13.0887 -12.7929 -12.5127 -12.4710 -11.9197 -11.8727 -11.8429 -11.2065 -10.1501 -10.1250 -10.1053 -10.0968 -9.9293 -9.8884 -9.8747 -9.8348 -9.7433 2.8468 4.1025 4.3200 4.4558 5.0354 6.4371 6.4914 6.5548 6.7224 8.3287 8.5908 8.7469 8.8408 9.2307 9.5429 9.6215 9.9838 10.0465 22.2969 22.6394 22.7109 23.2326 23.5295 23.9353 24.1086 24.3795 24.6743 25.0154 25.2174 25.3910 25.5753 26.0723 26.4469 27.0528 27.2065 27.3694 27.6179 28.3878 28.8012 29.0949 29.4178 29.7862 30.1400 30.4014 30.9195 31.0947 31.3847 31.6850 32.2761 32.6015 32.9693 33.1954 33.3251 33.8497 34.0458 34.3418 35.0342 35.4251 37.4929 38.4298 38.8175 39.0620 40.3458 46.0661 47.6080 48.0104 48.1668 48.2176 48.3280 48.4392 48.4698 48.4949 48.5676 48.5891 48.6461 48.6714 48.7003 48.7509 48.8481 48.9329 48.9597 49.0231 49.1351 49.2051 49.2778 49.3935 50.0257 50.6337 50.9643 52.0644 52.9728 53.3494 53.3933 53.6339 54.4098 54.5362 54.7116 55.2983 55.7851 67.9289 68.6335 69.1804 69.2324 69.7195 69.7433 70.1106 70.2049 71.0537 74.0737 74.2553 74.4294 74.7117 74.8677 74.9457 75.3845 75.4679 75.6781 686.4396 689.0705 691.8858 692.4056 694.0102 695.2103 695.4531 696.2416 696.5528 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.937883 0.451957 0.457763 0.452008 0.467186 0.466391 -0.898157 0.470120 -0.951891 0.451470 0.469848 0.454138 -0.901290 0.464686 -0.939113 0.454949 -0.903872 0.466841 -0.900708 0.461960 0.467436 -0.915540 0.464511 0.457942 -0.934401 0.451369 0.452279 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9379 0.5480 0.5422 0.5480 0.5328 0.5336 8.8982 0.5299 8.9519 0.5485 0.5302 0.5459 8.9013 0.5353 8.9391 0.5451 8.9039 0.5332 8.9007 0.5380 0.5326 8.9155 0.5355 0.5421 8.9344 0.5486 0.5477 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9379 0.4520 0.4578 0.4520 0.4672 0.4664 -0.8982 0.4701 -0.9519 0.4515 0.4698 0.4541 -0.9013 0.4647 -0.9391 0.4549 -0.9039 0.4668 -0.9007 0.4620 0.4674 -0.9155 0.4645 0.4579 -0.9344 0.4514 0.4523 1.6110 0.8170 0.8136 0.8173 0.7668 0.8102 1.6915 0.7637 1.5910 0.8246 0.8064 0.8158 1.6783 0.8112 1.6073 0.8157 1.6780 0.7671 1.6769 0.8127 0.7671 1.6253 0.8074 0.7747 1.6105 0.8171 0.8177 1.6110 0.8170 0.8136 0.8173 0.7668 0.8102 1.6915 0.7637 1.5910 0.8246 0.8064 0.8158 1.6783 0.8112 1.6073 0.8157 1.6780 0.7671 1.6769 0.8127 0.7671 1.6253 0.8074 0.7747 1.6105 0.8171 0.8177 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6987 0.6842 0.1832 0.1180 0.1300 0.6972 0.1197 0.7648 0.1861 0.6204 0.7621 0.6191 0.1281 0.1400 0.6697 0.6884 0.1557 0.1270 0.6320 0.1169 0.1759 0.6888 0.7648 0.1238 0.6384 0.7646 0.1706 0.6655 0.7758 0.7010 0.6947 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010767413 -686.525453478056 0.88001 0.11645 0.99647 0.31684 0.10696 0.42380 -0.24915 0.04116 -0.20799 1.10264 2.80268 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2411,.4787,-.7846;1.6528,1.13,-1.2084;1.8132,-.3778,-.9854;-.5993,2.2972,-.0939;-3.2833,.0821,.4473;.1974,-2.0178,-.5391;1.4319,.8989,1.7304;2.0779,1.4594,2.1724;-.802,-2.2754,.7836;-.2752,-2.01,1.569;1.7958,.7286,.8228;-1.4297,-1.5397,.6469;-2.3699,-.0543,.177;-1.875,.7493,.4722;-.9048,2.119,.8146;-.1151,1.7378,1.2458;.7195,-1.7648,-1.3448;1.0244,-2.5893,-1.7364;.1536,2.1083,-1.7868;-.382,1.3479,-2.1164;.1505,2.7613,-2.4936;.6941,-1.4284,2.9251;1.0193,-.5883,2.536;1.4693,-1.9956,2.9707;-1.2764,-.1058,-2.4334;-1.8278,-.0846,-1.63;-.5806,-.7514,-2.2059; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.0113105692 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 3.236e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2411,.4787,-.7846;1.6528,1.13,-1.2084;1.8132,-.3778,-.9854;-.5993,2.2972,-.0939;-3.2833,.0821,.4473;.1974,-2.0178,-.5391;1.4319,.8989,1.7304;2.0779,1.4594,2.1724;-.802,-2.2754,.7836;-.2752,-2.01,1.569;1.7958,.7286,.8228;-1.4297,-1.5397,.6469;-2.3699,-.0543,.177;-1.875,.7493,.4722;-.9048,2.119,.8146;-.1151,1.7378,1.2458;.7195,-1.7648,-1.3448;1.0244,-2.5893,-1.7364;.1536,2.1083,-1.7868;-.382,1.3479,-2.1164;.1505,2.7613,-2.4936;.6941,-1.4284,2.9251;1.0193,-.5883,2.536;1.4693,-1.9956,2.9707;-1.2764,-.1058,-2.4334;-1.8278,-.0846,-1.63;-.5806,-.7514,-2.2059; 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 1946 GEPOL Volume 1036.4860 GEPOL Surface-area 810.3340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59875525 616.01131057 -1302.61006582 -2174.48611069 871.87604486 -0.06258036 -1368.85598032 682.25722507 2.00636348 45.000144133212 45.000144133212 90.000288266423 -45.098623852694 -4.025713095784 -49.124336948478 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3500 -530.2319 -530.2255 -530.2078 -530.0164 -529.9277 -529.9252 -529.8861 -529.7554 -30.5646 -30.3292 -30.2075 -30.1835 -29.9759 -29.7720 -29.7133 -29.5201 -29.3795 -16.1748 -16.1159 -16.0885 -16.0455 -15.9181 -15.7367 -15.6550 -15.6349 -15.5863 -13.5381 -13.0894 -12.7932 -12.5117 -12.4723 -11.9207 -11.8741 -11.8458 -11.2086 -10.1509 -10.1267 -10.1051 -10.0979 -9.9331 -9.8898 -9.8759 -9.8366 -9.7451 2.8467 4.1051 4.3200 4.4560 5.0401 6.4380 6.4920 6.5564 6.7221 8.3318 8.5958 8.7519 8.8394 9.2345 9.5429 9.6241 9.9854 10.0482 22.3073 22.6395 22.7113 23.2342 23.5298 23.9387 24.1090 24.3829 24.6750 25.0159 25.2176 25.3915 25.5732 26.0736 26.4523 27.0578 27.2122 27.3711 27.6228 28.3854 28.8023 29.0961 29.4194 29.7758 30.1363 30.3988 30.9237 31.0918 31.3867 31.6876 32.2806 32.6014 32.9762 33.2057 33.3237 33.8532 34.0530 34.3462 35.0346 35.4263 37.4930 38.4234 38.8244 39.0633 40.3474 46.0650 47.6074 48.0076 48.1664 48.2150 48.3259 48.4392 48.4649 48.4946 48.5670 48.5884 48.6455 48.6708 48.7006 48.7483 48.8454 48.9335 48.9597 49.0201 49.1348 49.2010 49.2753 49.3892 50.0275 50.6355 50.9749 52.0687 52.9777 53.3447 53.3949 53.6372 54.4150 54.5314 54.7179 55.3089 55.7898 67.9415 68.6506 69.1928 69.2522 69.7307 69.7517 70.1228 70.2151 71.0544 74.1028 74.2449 74.4347 74.7234 74.8786 74.9414 75.3843 75.4634 75.6812 686.4420 689.0730 691.8889 692.4142 694.0134 695.2151 695.4535 696.2466 696.5530 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.937939 0.451993 0.457803 0.451975 0.467164 0.466438 -0.898178 0.470081 -0.951683 0.451611 0.469852 0.454055 -0.901422 0.464756 -0.939011 0.454939 -0.903924 0.466833 -0.900830 0.462020 0.467446 -0.915623 0.464497 0.457930 -0.934439 0.451386 0.452268 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9379 0.5480 0.5422 0.5480 0.5328 0.5336 8.8982 0.5299 8.9517 0.5484 0.5301 0.5459 8.9014 0.5352 8.9390 0.5451 8.9039 0.5332 8.9008 0.5380 0.5326 8.9156 0.5355 0.5421 8.9344 0.5486 0.5477 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9379 0.4520 0.4578 0.4520 0.4672 0.4664 -0.8982 0.4701 -0.9517 0.4516 0.4699 0.4541 -0.9014 0.4648 -0.9390 0.4549 -0.9039 0.4668 -0.9008 0.4620 0.4674 -0.9156 0.4645 0.4579 -0.9344 0.4514 0.4523 1.6110 0.8170 0.8135 0.8173 0.7669 0.8101 1.6915 0.7637 1.5912 0.8245 0.8063 0.8158 1.6780 0.8111 1.6074 0.8157 1.6779 0.7671 1.6766 0.8126 0.7671 1.6251 0.8074 0.7747 1.6104 0.8170 0.8177 1.6110 0.8170 0.8135 0.8173 0.7669 0.8101 1.6915 0.7637 1.5912 0.8245 0.8063 0.8158 1.6780 0.8111 1.6074 0.8157 1.6779 0.7671 1.6766 0.8126 0.7671 1.6251 0.8074 0.7747 1.6104 0.8170 0.8177 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6987 0.6841 0.1832 0.1180 0.1300 0.6974 0.1196 0.7648 0.1861 0.6203 0.7622 0.6191 0.1282 0.1400 0.6698 0.6886 0.1554 0.1268 0.6320 0.1169 0.1759 0.6888 0.7648 0.1237 0.6384 0.7646 0.1705 0.6656 0.7758 0.7009 0.6947 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010768823 -686.525467446663 0.88103 0.11603 0.99706 0.32197 0.10617 0.42814 -0.24010 0.04174 -0.19835 1.10308 2.80380 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2411,.4787,-.7846;1.6528,1.13,-1.2084;1.8132,-.3778,-.9854;-.5993,2.2972,-.0939;-3.2833,.0821,.4473;.1974,-2.0178,-.5391;1.4319,.8989,1.7304;2.0779,1.4594,2.1724;-.802,-2.2754,.7836;-.2752,-2.01,1.569;1.7958,.7286,.8228;-1.4297,-1.5397,.6469;-2.3699,-.0543,.177;-1.875,.7493,.4722;-.9048,2.119,.8146;-.1151,1.7378,1.2458;.7195,-1.7648,-1.3448;1.0244,-2.5893,-1.7364;.1536,2.1083,-1.7868;-.382,1.3479,-2.1164;.1505,2.7613,-2.4936;.6941,-1.4284,2.9251;1.0193,-.5883,2.536;1.4693,-1.9956,2.9707;-1.2764,-.1058,-2.4334;-1.8278,-.0846,-1.63;-.5806,-.7514,-2.2059; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.0113105692 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 3.236e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2411,.4787,-.7846;1.6528,1.13,-1.2084;1.8132,-.3778,-.9854;-.5993,2.2972,-.0939;-3.2833,.0821,.4473;.1974,-2.0178,-.5391;1.4319,.8989,1.7304;2.0779,1.4594,2.1724;-.802,-2.2754,.7836;-.2752,-2.01,1.569;1.7958,.7286,.8228;-1.4297,-1.5397,.6469;-2.3699,-.0543,.177;-1.875,.7493,.4722;-.9048,2.119,.8146;-.1151,1.7378,1.2458;.7195,-1.7648,-1.3448;1.0244,-2.5893,-1.7364;.1536,2.1083,-1.7868;-.382,1.3479,-2.1164;.1505,2.7613,-2.4936;.6941,-1.4284,2.9251;1.0193,-.5883,2.536;1.4693,-1.9956,2.9707;-1.2764,-.1058,-2.4334;-1.8278,-.0846,-1.63;-.5806,-.7514,-2.2059; 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 1946 GEPOL Volume 1036.4860 GEPOL Surface-area 810.3340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59873463 616.01131057 -1302.61004520 -2174.48496305 871.87491784 -0.06257978 -1368.85459347 682.25585883 2.00636547 45.000144134153 45.000144134153 90.000288268306 -45.098585032178 -4.025711735801 -49.124296767979 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3502 -530.2307 -530.2238 -530.2072 -530.0089 -529.9270 -529.9252 -529.8847 -529.7549 -30.5642 -30.3288 -30.2071 -30.1829 -29.9739 -29.7716 -29.7130 -29.5193 -29.3791 -16.1744 -16.1157 -16.0882 -16.0451 -15.9158 -15.7365 -15.6548 -15.6344 -15.5859 -13.5378 -13.0887 -12.7928 -12.5108 -12.4719 -11.9198 -11.8733 -11.8453 -11.2081 -10.1506 -10.1262 -10.1047 -10.0974 -9.9312 -9.8894 -9.8755 -9.8361 -9.7449 2.8470 4.1057 4.3201 4.4562 5.0410 6.4383 6.4922 6.5566 6.7227 8.3324 8.5960 8.7524 8.8396 9.2347 9.5433 9.6244 9.9856 10.0487 22.3075 22.6398 22.7117 23.2345 23.5302 23.9390 24.1094 24.3831 24.6755 25.0162 25.2179 25.3920 25.5735 26.0748 26.4530 27.0581 27.2124 27.3716 27.6236 28.3859 28.8026 29.0965 29.4197 29.7763 30.1368 30.3992 30.9240 31.0925 31.3871 31.6879 32.2819 32.6019 32.9766 33.2061 33.3243 33.8535 34.0541 34.3465 35.0350 35.4268 37.4933 38.4240 38.8246 39.0636 40.3478 46.0655 47.6084 48.0078 48.1667 48.2152 48.3262 48.4396 48.4661 48.4948 48.5674 48.5887 48.6459 48.6712 48.7009 48.7493 48.8468 48.9337 48.9601 49.0207 49.1351 49.2013 49.2757 49.3901 50.0278 50.6357 50.9755 52.0689 52.9783 53.3450 53.3954 53.6376 54.4153 54.5318 54.7184 55.3092 55.7907 67.9419 68.6512 69.1934 69.2532 69.7311 69.7521 70.1230 70.2154 71.0547 74.1031 74.2452 74.4359 74.7238 74.8790 74.9419 75.3847 75.4638 75.6814 686.4428 689.0759 691.8897 692.4151 694.0158 695.2164 695.4548 696.2470 696.5540 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.937937 0.451992 0.457801 0.451965 0.467153 0.466441 -0.898187 0.470083 -0.951675 0.451601 0.469851 0.454040 -0.901399 0.464751 -0.938996 0.454932 -0.903917 0.466827 -0.900816 0.462020 0.467438 -0.915538 0.464458 0.457904 -0.934430 0.451381 0.452260 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9379 0.5480 0.5422 0.5480 0.5328 0.5336 8.8982 0.5299 8.9517 0.5484 0.5301 0.5460 8.9014 0.5352 8.9390 0.5451 8.9039 0.5332 8.9008 0.5380 0.5326 8.9155 0.5355 0.5421 8.9344 0.5486 0.5477 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9379 0.4520 0.4578 0.4520 0.4672 0.4664 -0.8982 0.4701 -0.9517 0.4516 0.4699 0.4540 -0.9014 0.4648 -0.9390 0.4549 -0.9039 0.4668 -0.9008 0.4620 0.4674 -0.9155 0.4645 0.4579 -0.9344 0.4514 0.4523 1.6110 0.8170 0.8135 0.8173 0.7669 0.8101 1.6915 0.7637 1.5912 0.8245 0.8063 0.8159 1.6780 0.8111 1.6074 0.8157 1.6779 0.7671 1.6767 0.8126 0.7671 1.6252 0.8074 0.7747 1.6104 0.8171 0.8177 1.6110 0.8170 0.8135 0.8173 0.7669 0.8101 1.6915 0.7637 1.5912 0.8245 0.8063 0.8159 1.6780 0.8111 1.6074 0.8157 1.6779 0.7671 1.6767 0.8126 0.7671 1.6252 0.8074 0.7747 1.6104 0.8171 0.8177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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