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:.1898,-1.4762,-2.0369;-.0671,-.5703,-2.3225;-.363,-1.654,-1.2567;1.1366,-1.0803,2.3473;-.2367,-1.9231,1.0259;-1.1273,1.4241,-2.2044;.7599,.5871,2.9134;.9658,1.0114,2.0593;-2.4388,1.9726,-1.2498;-3.2315,1.5824,-1.6403;1.4139,.9313,3.5291;-2.3112,1.5073,-.3908;-1.0556,-1.829,.48;-1.6197,-2.57,.719;1.2885,-1.9077,1.8486;1.8069,-1.6275,1.077;-.3651,1.1151,-2.749;.3999,1.5501,-2.3625;2.3134,-.7651,-.5265;1.6026,-1.0654,-1.1463;3.1434,-.8427,-1.0097;-2.1203,.6173,1.0831;-1.519,.9636,1.7615;-1.7444,-.2707,.8627;1.222,1.6153,.3021;1.6684,.8167,-.0512;.3016,1.5159,.0314; 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 605.1506369606 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 3.239e-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:.1898,-1.4762,-2.0369;-.0671,-.5703,-2.3225;-.363,-1.654,-1.2567;1.1366,-1.0803,2.3473;-.2367,-1.9231,1.0259;-1.1273,1.4241,-2.2044;.7599,.5871,2.9134;.9658,1.0114,2.0593;-2.4388,1.9726,-1.2498;-3.2315,1.5824,-1.6403;1.4139,.9313,3.5291;-2.3112,1.5073,-.3908;-1.0556,-1.829,.48;-1.6197,-2.57,.719;1.2885,-1.9077,1.8486;1.8069,-1.6275,1.077;-.3651,1.1151,-2.749;.3999,1.5501,-2.3625;2.3134,-.7651,-.5265;1.6026,-1.0654,-1.1463;3.1434,-.8427,-1.0097;-2.1203,.6173,1.0831;-1.519,.9636,1.7615;-1.7444,-.2707,.8627;1.222,1.6153,.3021;1.6684,.8167,-.0512;.3016,1.5159,.0314; 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 1980 GEPOL Volume 1056.3404 GEPOL Surface-area 855.5515 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58780988 605.15063696 -1291.73844684 -2151.69833111 859.95988427 -0.07514079 -1368.81379804 682.22598816 2.00639351 45.000018357065 45.000018357065 90.000036714130 -45.092128434928 -4.018593590115 -49.110722025043 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 -530.3760 -530.2881 -530.1830 -530.1166 -530.0709 -530.0619 -529.9664 -529.8786 -529.7924 -30.5429 -30.3114 -30.2295 -30.1712 -29.9424 -29.8359 -29.7193 -29.5675 -29.4252 -16.2387 -16.1112 -16.0062 -15.9217 -15.8336 -15.8210 -15.7224 -15.6451 -15.6199 -13.2867 -13.0419 -12.8374 -12.4024 -12.3190 -12.1140 -12.0001 -11.6487 -11.4329 -10.2414 -10.1703 -10.0347 -10.0300 -9.9632 -9.9279 -9.8791 -9.8710 -9.7482 2.3979 4.0107 4.0696 4.4219 5.1186 5.4444 6.3655 6.5263 6.7025 7.5192 8.3544 8.4548 8.7490 9.1415 9.4001 9.5156 9.6477 10.1076 21.8693 22.8040 22.8916 23.1875 23.5379 23.8961 24.0781 24.4424 24.7132 24.9034 25.4054 25.4547 25.8751 26.0681 26.4235 26.6401 26.8643 27.2563 27.7891 27.9046 28.0223 28.5607 28.6815 29.4082 29.8815 29.9896 30.3179 31.1997 31.5021 31.6743 32.0719 32.1930 32.6563 32.8969 33.1062 33.8596 34.1637 34.6304 34.7356 35.9318 36.7510 37.3093 38.2798 38.5884 40.0379 46.5119 47.3719 48.0302 48.1644 48.2147 48.2918 48.3298 48.3627 48.4591 48.4997 48.5796 48.6362 48.7016 48.7661 48.8209 48.8913 48.9366 48.9549 48.9995 49.0534 49.2192 49.3298 49.4333 49.5508 49.8146 50.1755 51.4147 51.9150 52.7831 53.2841 53.5260 54.2971 54.4321 54.7466 55.3804 55.7045 67.7389 68.3018 68.3896 68.8364 68.9999 69.3748 69.6023 69.9148 70.6452 73.6954 74.1564 74.3787 74.4662 74.6948 74.8340 75.0689 75.3626 75.5279 686.5427 688.3054 690.5568 692.0902 693.8270 694.3706 695.6182 696.0739 696.4709 -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 -0.947045 0.452022 0.451863 0.452128 0.464830 0.461082 -0.904824 0.454886 -0.918163 0.459828 0.463143 0.467114 -0.894928 0.470950 -0.937956 0.452222 -0.920271 0.451247 -0.900963 0.463084 0.469319 -0.917159 0.453373 0.463832 -0.916804 0.459790 0.447401 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 8.9470 0.5480 0.5481 0.5479 0.5352 0.5389 8.9048 0.5451 8.9182 0.5402 0.5369 0.5329 8.8949 0.5291 8.9380 0.5478 8.9203 0.5488 8.9010 0.5369 0.5307 8.9172 0.5466 0.5362 8.9168 0.5402 0.5526 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 -0.9470 0.4520 0.4519 0.4521 0.4648 0.4611 -0.9048 0.4549 -0.9182 0.4598 0.4631 0.4671 -0.8949 0.4709 -0.9380 0.4522 -0.9203 0.4512 -0.9010 0.4631 0.4693 -0.9172 0.4534 0.4638 -0.9168 0.4598 0.4474 1.5956 0.8233 0.8157 0.8213 0.8112 0.8152 1.6404 0.8167 1.6255 0.7729 0.7707 0.8075 1.6918 0.7630 1.6078 0.8154 1.6193 0.7875 1.6810 0.8129 0.7654 1.6282 0.7899 0.8086 1.6194 0.8143 0.7984 1.5956 0.8233 0.8157 0.8213 0.8112 0.8152 1.6404 0.8167 1.6255 0.7729 0.7707 0.8075 1.6918 0.7630 1.6078 0.8154 1.6193 0.7875 1.6810 0.8129 0.7654 1.6282 0.7899 0.8086 1.6194 0.8143 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6694 0.7012 0.1799 0.1543 0.1147 0.1411 0.6811 0.6306 0.1778 0.1630 0.6519 0.6771 0.7710 0.1349 0.7735 0.6555 0.1497 0.7614 0.1448 0.7042 0.1108 0.7701 0.6292 0.7626 0.1393 0.7624 0.6623 0.6729 0.7628 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010678180 -686.522302951036 0.52556 -0.04379 0.48177 -0.13310 -0.01844 -0.15154 0.74808 0.14746 0.89554 1.02813 2.61331 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:.193,-1.4707,-2.0335;-.0673,-.5626,-2.3045;-.3569,-1.6634,-1.2535;1.1407,-1.0737,2.3399;-.2372,-1.9266,1.0143;-1.1263,1.4299,-2.2127;.7584,.5923,2.9081;.9545,1.0284,2.0566;-2.4364,1.9669,-1.2403;-3.2238,1.5756,-1.6313;1.4179,.9322,3.5204;-2.3184,1.5016,-.3817;-1.0609,-1.8237,.478;-1.6225,-2.5694,.7123;1.2772,-1.906,1.8433;1.8079,-1.6322,1.0752;-.3619,1.1149,-2.7504;.4028,1.5432,-2.3534;2.3131,-.7699,-.5314;1.6056,-1.0684,-1.1543;3.1429,-.8386,-1.0139;-2.1298,.6082,1.0926;-1.5084,.9805,1.7302;-1.7539,-.2748,.8776;1.2216,1.6091,.3167;1.672,.8127,-.0342;.3093,1.5126,.0234; 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 605.6602465050 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 3.216e-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 0.019 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:.193,-1.4707,-2.0335;-.0673,-.5626,-2.3045;-.3569,-1.6634,-1.2535;1.1407,-1.0737,2.3399;-.2372,-1.9266,1.0143;-1.1263,1.4299,-2.2127;.7584,.5923,2.9081;.9545,1.0284,2.0566;-2.4364,1.9669,-1.2403;-3.2238,1.5756,-1.6313;1.4179,.9322,3.5204;-2.3184,1.5016,-.3817;-1.0609,-1.8237,.478;-1.6225,-2.5694,.7123;1.2772,-1.906,1.8433;1.8079,-1.6322,1.0752;-.3619,1.1149,-2.7504;.4028,1.5432,-2.3534;2.3131,-.7699,-.5314;1.6056,-1.0684,-1.1543;3.1429,-.8386,-1.0139;-2.1298,.6082,1.0926;-1.5084,.9805,1.7302;-1.7539,-.2748,.8776;1.2216,1.6091,.3167;1.672,.8127,-.0342;.3093,1.5126,.0234; 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 1981 GEPOL Volume 1055.4513 GEPOL Surface-area 854.7059 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58838605 605.66024650 -1292.24863255 -2152.69617214 860.44753959 -0.07527486 -1368.85451220 682.26612615 2.00633515 45.000029341630 45.000029341630 90.000058683261 -45.097056133757 -4.019202838679 -49.116258972435 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 -530.3618 -530.2711 -530.1570 -530.1117 -530.0977 -530.0608 -529.9799 -529.8838 -529.7912 -30.5493 -30.3265 -30.2393 -30.1717 -29.9689 -29.8543 -29.7354 -29.5844 -29.4238 -16.2320 -16.1009 -15.9991 -15.9335 -15.8514 -15.8285 -15.7584 -15.6294 -15.6139 -13.3059 -13.0483 -12.8449 -12.4013 -12.3346 -12.1236 -12.0184 -11.6673 -11.4368 -10.2373 -10.1704 -10.0445 -10.0118 -9.9757 -9.9408 -9.8775 -9.8654 -9.7546 2.4057 4.0180 4.0893 4.4297 5.1338 5.4650 6.4134 6.5235 6.7660 7.5441 8.3814 8.4807 8.7453 9.1581 9.4016 9.5516 9.6888 10.1343 21.8637 22.8119 22.8892 23.1774 23.5248 23.8954 24.0706 24.4348 24.7010 24.9010 25.4115 25.4371 25.8853 26.0599 26.4453 26.6436 26.8925 27.2544 27.8110 27.9140 28.0817 28.5698 28.6850 29.4161 29.8627 29.9759 30.3325 31.2230 31.5482 31.7261 32.0734 32.2090 32.6850 32.9012 33.1094 33.8836 34.1774 34.6299 34.7378 35.9962 36.7970 37.2960 38.2213 38.5433 40.0462 46.5410 47.3849 48.0146 48.1731 48.1998 48.2898 48.3038 48.3631 48.4468 48.4820 48.5823 48.6230 48.6967 48.7511 48.8166 48.8803 48.9272 48.9403 49.0164 49.0598 49.2220 49.3334 49.3982 49.5367 49.8081 50.1877 51.3816 51.9212 52.7890 53.2583 53.4964 54.2326 54.4652 54.8270 55.3361 55.6743 67.7698 68.3724 68.4953 68.8562 69.0441 69.5083 69.5702 69.9968 70.6702 73.8204 74.2909 74.4073 74.6600 74.7340 74.8343 75.1040 75.3704 75.6029 686.5596 688.3658 690.5511 692.1383 693.8814 694.4025 695.6864 696.1104 696.5185 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 -0.947345 0.451953 0.451878 0.451749 0.465285 0.461136 -0.906491 0.456236 -0.918394 0.459597 0.462364 0.466480 -0.895290 0.470580 -0.937259 0.452241 -0.919290 0.451697 -0.901707 0.463335 0.468802 -0.917902 0.453781 0.464056 -0.916056 0.459992 0.448573 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 8.9473 0.5480 0.5481 0.5483 0.5347 0.5389 8.9065 0.5438 8.9184 0.5404 0.5376 0.5335 8.8953 0.5294 8.9373 0.5478 8.9193 0.5483 8.9017 0.5367 0.5312 8.9179 0.5462 0.5359 8.9161 0.5400 0.5514 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 -0.9473 0.4520 0.4519 0.4517 0.4653 0.4611 -0.9065 0.4562 -0.9184 0.4596 0.4624 0.4665 -0.8953 0.4706 -0.9373 0.4522 -0.9193 0.4517 -0.9017 0.4633 0.4688 -0.9179 0.4538 0.4641 -0.9161 0.4600 0.4486 1.5950 0.8235 0.8160 0.8217 0.8108 0.8150 1.6385 0.8154 1.6250 0.7729 0.7714 0.8083 1.6919 0.7633 1.6090 0.8149 1.6211 0.7870 1.6795 0.8127 0.7658 1.6271 0.7895 0.8091 1.6216 0.8142 0.7969 1.5950 0.8235 0.8160 0.8217 0.8108 0.8150 1.6385 0.8154 1.6250 0.7729 0.7714 0.8083 1.6919 0.7633 1.6090 0.8149 1.6211 0.7870 1.6795 0.8127 0.7658 1.6271 0.7895 0.8091 1.6216 0.8142 0.7969 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6685 0.7005 0.1808 0.1552 0.1158 0.1417 0.6810 0.6293 0.1786 0.1617 0.6533 0.6738 0.7717 0.1371 0.7738 0.6561 0.1506 0.7618 0.1452 0.7046 0.1101 0.7698 0.6282 0.7631 0.1390 0.7624 0.6627 0.6731 0.7624 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010690039 -686.522774418355 0.57455 -0.04030 0.53425 -0.11260 -0.01394 -0.12653 0.70264 0.13726 0.83990 1.00342 2.55050 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:.1977,-1.4655,-2.0243;-.0604,-.5586,-2.2991;-.3558,-1.6578,-1.2461;1.1274,-1.0662,2.3236;-.2446,-1.9192,1.0164;-1.1191,1.4227,-2.2016;.7579,.6021,2.9003;.9529,1.0355,2.0456;-2.4363,1.9627,-1.2276;-3.2168,1.5647,-1.6218;1.4277,.9349,3.5057;-2.3213,1.4899,-.3735;-1.0658,-1.8222,.4746;-1.6216,-2.5746,.7032;1.2661,-1.9041,1.8353;1.8039,-1.6328,1.0698;-.3591,1.117,-2.7494;.4073,1.5379,-2.3462;2.3187,-.7736,-.5366;1.6094,-1.0708,-1.1584;3.1459,-.8324,-1.0235;-2.1479,.5987,1.105;-1.4986,1.0005,1.6947;-1.7706,-.2794,.8875;1.2227,1.6008,.3372;1.675,.8069,-.0156;.3182,1.5113,.0186; 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 606.0813548406 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 3.202e-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 0.025 sec Total time needed 0.035 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:.1977,-1.4655,-2.0243;-.0604,-.5586,-2.2991;-.3558,-1.6578,-1.2461;1.1274,-1.0662,2.3236;-.2446,-1.9192,1.0164;-1.1191,1.4227,-2.2016;.7579,.6021,2.9003;.9529,1.0355,2.0456;-2.4363,1.9627,-1.2276;-3.2168,1.5647,-1.6218;1.4277,.9349,3.5057;-2.3213,1.4899,-.3735;-1.0658,-1.8222,.4746;-1.6216,-2.5746,.7032;1.2661,-1.9041,1.8353;1.8039,-1.6328,1.0698;-.3591,1.117,-2.7494;.4073,1.5379,-2.3462;2.3187,-.7736,-.5366;1.6094,-1.0708,-1.1584;3.1459,-.8324,-1.0235;-2.1479,.5987,1.105;-1.4986,1.0005,1.6947;-1.7706,-.2794,.8875;1.2227,1.6008,.3372;1.675,.8069,-.0156;.3182,1.5113,.0186; 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 1984 GEPOL Volume 1054.7936 GEPOL Surface-area 853.5444 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.58878925 606.08135484 -1292.67014409 -2153.45418377 860.78403968 -0.07628998 -1368.86586938 682.27708013 2.00631959 45.000040735259 45.000040735259 90.000081470518 -45.098618650628 -4.019627912488 -49.118246563116 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 -530.3603 -530.2496 -530.1305 -530.1184 -530.0919 -530.0397 -530.0009 -529.9073 -529.7863 -30.5536 -30.3322 -30.2443 -30.1662 -29.9773 -29.8671 -29.7383 -29.5902 -29.4216 -16.2237 -16.0995 -15.9904 -15.9323 -15.8445 -15.8228 -15.7672 -15.6298 -15.5994 -13.3205 -13.0353 -12.8540 -12.4012 -12.3527 -12.1334 -12.0258 -11.6937 -11.4456 -10.2337 -10.1674 -10.0429 -9.9915 -9.9724 -9.9456 -9.8823 -9.8719 -9.7575 2.3987 4.0188 4.0985 4.4357 5.1400 5.4673 6.4443 6.5264 6.8249 7.5680 8.3848 8.5256 8.7385 9.1910 9.4185 9.6064 9.7264 10.1426 21.8589 22.8083 22.8886 23.1649 23.5353 23.9102 24.0967 24.4208 24.6767 24.8937 25.3842 25.4349 25.8747 26.0568 26.4438 26.6366 26.9160 27.2616 27.8302 27.9424 28.1258 28.5756 28.7111 29.4394 29.8680 29.9648 30.3521 31.2563 31.6064 31.7503 32.0617 32.2569 32.6711 32.9322 33.1386 33.9012 34.2053 34.6136 34.7331 36.0652 36.8345 37.3066 38.2068 38.5420 40.0936 46.5815 47.4123 47.9948 48.1764 48.1923 48.2765 48.2940 48.3718 48.4381 48.4717 48.5847 48.6144 48.6923 48.7424 48.8178 48.8662 48.9133 48.9487 49.0250 49.0713 49.2316 49.3234 49.3868 49.5284 49.7912 50.1824 51.3482 51.9549 52.7987 53.2520 53.4662 54.1668 54.4725 54.8892 55.3287 55.6865 67.7917 68.3506 68.6199 68.8809 69.1097 69.5609 69.5862 70.0701 70.7106 74.0081 74.2734 74.4529 74.7033 74.8026 74.9390 75.1366 75.3414 75.5619 686.5882 688.4114 690.5679 692.2539 693.9217 694.5033 695.7276 696.2184 696.5732 -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 -0.947634 0.452004 0.452210 0.451517 0.465688 0.460897 -0.909483 0.457947 -0.918265 0.459029 0.461417 0.465407 -0.896042 0.470395 -0.936862 0.452300 -0.918568 0.452276 -0.902702 0.463646 0.468353 -0.917223 0.453979 0.463820 -0.914447 0.460272 0.450067 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 8.9476 0.5480 0.5478 0.5485 0.5343 0.5391 8.9095 0.5421 8.9183 0.5410 0.5386 0.5346 8.8960 0.5296 8.9369 0.5477 8.9186 0.5477 8.9027 0.5364 0.5316 8.9172 0.5460 0.5362 8.9144 0.5397 0.5499 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 -0.9476 0.4520 0.4522 0.4515 0.4657 0.4609 -0.9095 0.4579 -0.9183 0.4590 0.4614 0.4654 -0.8960 0.4704 -0.9369 0.4523 -0.9186 0.4523 -0.9027 0.4636 0.4684 -0.9172 0.4540 0.4638 -0.9144 0.4603 0.4501 1.5949 0.8235 0.8160 0.8220 0.8103 0.8153 1.6348 0.8140 1.6246 0.7732 0.7723 0.8095 1.6912 0.7635 1.6098 0.8148 1.6222 0.7862 1.6778 0.8123 0.7663 1.6278 0.7892 0.8098 1.6255 0.8139 0.7951 1.5949 0.8235 0.8160 0.8220 0.8103 0.8153 1.6348 0.8140 1.6246 0.7732 0.7723 0.8095 1.6912 0.7635 1.6098 0.8148 1.6222 0.7862 1.6778 0.8123 0.7663 1.6278 0.7892 0.8098 1.6255 0.8139 0.7951 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6683 0.6990 0.1820 0.1554 0.1173 0.1428 0.6801 0.6275 0.1799 0.1608 0.6544 0.6683 0.7725 0.1413 0.7745 0.6561 0.1523 0.7620 0.1446 0.7048 0.1099 0.7697 0.6267 0.7634 0.1387 0.7625 0.6638 0.6730 0.7619 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010712082 -686.522996966147 0.62492 -0.03533 0.58960 -0.09928 -0.00735 -0.10663 0.62467 0.12053 0.74520 0.95620 2.43046 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:.2002,-1.4649,-2.0168;-.058,-.5592,-2.2955;-.354,-1.6551,-1.2384;1.1226,-1.0584,2.3172;-.2467,-1.9225,1.0083;-1.1139,1.4253,-2.2001;.7597,.6094,2.8937;.9541,1.038,2.0346;-2.435,1.9577,-1.2209;-3.213,1.5566,-1.6188;1.4361,.9388,3.4936;-2.3252,1.484,-.3662;-1.0722,-1.8232,.4719;-1.6237,-2.5797,.6971;1.2564,-1.8984,1.8308;1.7959,-1.6309,1.0654;-.3536,1.1154,-2.7445;.4118,1.5398,-2.344;2.3244,-.7751,-.5385;1.6106,-1.0694,-1.1581;3.1492,-.8301,-1.0302;-2.1561,.5979,1.111;-1.5021,1.0052,1.6868;-1.7809,-.2812,.8926;1.2257,1.5959,.3475;1.6777,.8032,-.0086;.323,1.5092,.0238; 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 606.4218016137 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 3.194e-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 0.035 sec Total time needed 0.045 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:.2002,-1.4649,-2.0168;-.058,-.5592,-2.2955;-.354,-1.6551,-1.2384;1.1226,-1.0584,2.3172;-.2467,-1.9225,1.0083;-1.1139,1.4253,-2.2001;.7597,.6094,2.8937;.9541,1.038,2.0346;-2.435,1.9577,-1.2209;-3.213,1.5566,-1.6188;1.4361,.9388,3.4936;-2.3252,1.484,-.3662;-1.0722,-1.8232,.4719;-1.6237,-2.5797,.6971;1.2564,-1.8984,1.8308;1.7959,-1.6309,1.0654;-.3536,1.1154,-2.7445;.4118,1.5398,-2.344;2.3244,-.7751,-.5385;1.6106,-1.0694,-1.1581;3.1492,-.8301,-1.0302;-2.1561,.5979,1.111;-1.5021,1.0052,1.6868;-1.7809,-.2812,.8926;1.2257,1.5959,.3475;1.6777,.8032,-.0086;.323,1.5092,.0238; 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 1981 GEPOL Volume 1054.0331 GEPOL Surface-area 852.8584 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -686.58901898 606.42180161 -1293.01082060 -2154.12041523 861.10959464 -0.07627048 -1368.86941924 682.28040025 2.00631503 45.000035895665 45.000035895665 90.000071791330 -45.099261901570 -4.019952477599 -49.119214379169 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 -530.3575 -530.2445 -530.1376 -530.1105 -530.0838 -530.0370 -530.0019 -529.9075 -529.7854 -30.5555 -30.3360 -30.2416 -30.1628 -29.9822 -29.8724 -29.7351 -29.5899 -29.4181 -16.2256 -16.1011 -15.9961 -15.9272 -15.8462 -15.8191 -15.7700 -15.6299 -15.5943 -13.3296 -13.0361 -12.8595 -12.4042 -12.3546 -12.1315 -12.0261 -11.6993 -11.4436 -10.2306 -10.1669 -10.0445 -9.9821 -9.9693 -9.9485 -9.8833 -9.8719 -9.7552 2.4023 4.0252 4.1056 4.4384 5.1387 5.4725 6.4610 6.5319 6.8458 7.5876 8.3856 8.5548 8.7339 9.2205 9.4287 9.6350 9.7317 10.1475 21.8653 22.8118 22.8943 23.1572 23.5383 23.9022 24.0992 24.4188 24.6613 24.8872 25.3678 25.4286 25.8688 26.0424 26.4217 26.6332 26.9309 27.2625 27.8275 27.9605 28.1506 28.5691 28.7308 29.4397 29.8707 29.9681 30.3965 31.2856 31.6399 31.7392 32.0679 32.2833 32.6749 32.9537 33.1733 33.9201 34.2418 34.5975 34.7337 36.0938 36.8582 37.3086 38.2049 38.5529 40.0940 46.5858 47.4234 47.9855 48.1719 48.1967 48.2790 48.2939 48.3807 48.4392 48.4730 48.5882 48.6162 48.6953 48.7359 48.8112 48.8625 48.9066 48.9520 49.0297 49.0867 49.2307 49.3220 49.3753 49.5176 49.7881 50.1797 51.3454 51.9552 52.8055 53.2512 53.4506 54.1373 54.4754 54.8905 55.3053 55.6758 67.8255 68.3577 68.6770 68.9137 69.1753 69.5915 69.6495 70.1058 70.7826 74.1447 74.2974 74.4876 74.6895 74.8372 74.9413 75.1599 75.3189 75.5933 686.5984 688.4299 690.5822 692.3374 693.9278 694.5733 695.7488 696.2699 696.5980 -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 -0.948102 0.452284 0.452369 0.451345 0.466068 0.460806 -0.911361 0.458830 -0.918764 0.458709 0.460755 0.465181 -0.896437 0.470302 -0.936695 0.452370 -0.918116 0.452576 -0.903493 0.463795 0.468271 -0.916771 0.454304 0.463844 -0.913538 0.460604 0.450863 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 8.9481 0.5477 0.5476 0.5487 0.5339 0.5392 8.9114 0.5412 8.9188 0.5413 0.5392 0.5348 8.8964 0.5297 8.9367 0.5476 8.9181 0.5474 8.9035 0.5362 0.5317 8.9168 0.5457 0.5362 8.9135 0.5394 0.5491 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 -0.9481 0.4523 0.4524 0.4513 0.4661 0.4608 -0.9114 0.4588 -0.9188 0.4587 0.4608 0.4652 -0.8964 0.4703 -0.9367 0.4524 -0.9181 0.4526 -0.9035 0.4638 0.4683 -0.9168 0.4543 0.4638 -0.9135 0.4606 0.4509 1.5947 0.8232 0.8161 0.8224 0.8098 0.8153 1.6326 0.8134 1.6237 0.7735 0.7728 0.8098 1.6911 0.7636 1.6102 0.8147 1.6229 0.7858 1.6766 0.8121 0.7664 1.6286 0.7888 0.8098 1.6279 0.8136 0.7941 1.5947 0.8232 0.8161 0.8224 0.8098 0.8153 1.6326 0.8134 1.6237 0.7735 0.7728 0.8098 1.6911 0.7636 1.6102 0.8147 1.6229 0.7858 1.6766 0.8121 0.7664 1.6286 0.7888 0.8098 1.6279 0.8136 0.7941 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6680 0.6977 0.1831 0.1554 0.1186 0.1439 0.6794 0.6262 0.1808 0.1602 0.6551 0.6643 0.7731 0.1448 0.7748 0.6554 0.1535 0.7620 0.1442 0.7047 0.1098 0.7697 0.6254 0.7634 0.1389 0.7623 0.6642 0.6724 0.7614 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010722247 -686.523078233108 0.63651 -0.03368 0.60282 -0.09653 -0.00319 -0.09972 0.57538 0.11340 0.68878 0.92074 2.34033 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:.2066,-1.4616,-2.001;-.0524,-.5571,-2.2841;-.3499,-1.6507,-1.2232;1.1069,-1.0421,2.303;-.2598,-1.9195,.9997;-1.0996,1.4241,-2.1868;.766,.6248,2.8804;.9547,1.0444,2.011;-2.433,1.9422,-1.2032;-3.2033,1.5368,-1.6154;1.4608,.9442,3.4651;-2.3388,1.4643,-.347;-1.0878,-1.8247,.4634;-1.6276,-2.5928,.677;1.2324,-1.8846,1.8179;1.7815,-1.6245,1.0573;-.3413,1.1166,-2.734;.424,1.5442,-2.3375;2.3369,-.7771,-.5428;1.6133,-1.0685,-1.1555;3.1559,-.8236,-1.0458;-2.1841,.5917,1.1329;-1.4968,1.0227,1.6547;-1.8079,-.2854,.9027;1.2329,1.583,.3708;1.6876,.795,.0063;.3359,1.5062,.0274; 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 607.0779426970 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 3.181e-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:.2066,-1.4616,-2.001;-.0524,-.5571,-2.2841;-.3499,-1.6507,-1.2232;1.1069,-1.0421,2.303;-.2598,-1.9195,.9997;-1.0996,1.4241,-2.1868;.766,.6248,2.8804;.9547,1.0444,2.011;-2.433,1.9422,-1.2032;-3.2033,1.5368,-1.6154;1.4608,.9442,3.4651;-2.3388,1.4643,-.347;-1.0878,-1.8247,.4634;-1.6276,-2.5928,.677;1.2324,-1.8846,1.8179;1.7815,-1.6245,1.0573;-.3413,1.1166,-2.734;.424,1.5442,-2.3375;2.3369,-.7771,-.5428;1.6133,-1.0685,-1.1555;3.1559,-.8236,-1.0458;-2.1841,.5917,1.1329;-1.4968,1.0227,1.6547;-1.8079,-.2854,.9027;1.2329,1.583,.3708;1.6876,.795,.0063;.3359,1.5062,.0274; 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 1976 GEPOL Volume 1052.4038 GEPOL Surface-area 851.3438 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58940792 607.07794270 -1293.66735062 -2155.37776092 861.71041030 -0.07713164 -1368.84827255 682.25886462 2.00634736 45.000035831660 45.000035831660 90.000071663319 -45.097055820980 -4.020440340544 -49.117496161524 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 -530.3409 -530.2168 -530.1936 -530.0985 -530.0367 -530.0212 -530.0116 -529.9222 -529.7862 -30.5536 -30.3368 -30.2310 -30.1508 -29.9723 -29.8727 -29.7079 -29.5765 -29.4057 -16.2228 -16.1041 -15.9804 -15.9098 -15.8421 -15.7920 -15.7527 -15.6346 -15.5832 -13.3489 -13.0195 -12.8706 -12.4200 -12.3444 -12.1275 -12.0249 -11.7136 -11.4423 -10.2208 -10.1620 -10.0437 -9.9747 -9.9477 -9.9267 -9.8857 -9.8730 -9.7517 2.3923 4.0324 4.1049 4.4414 5.1322 5.4593 6.4948 6.5436 6.8921 7.6121 8.3626 8.6218 8.7131 9.2899 9.4584 9.6916 9.7604 10.1481 21.8664 22.8115 22.9016 23.1332 23.5408 23.9003 24.1194 24.3657 24.6296 24.8683 25.3162 25.4038 25.8336 26.0030 26.3890 26.6170 26.9501 27.2689 27.8291 28.0178 28.1799 28.5568 28.7732 29.4530 29.8532 29.9860 30.4725 31.3362 31.6469 31.7817 32.0651 32.3417 32.6679 33.0020 33.2477 33.9609 34.3229 34.5634 34.7226 36.1612 36.8721 37.3273 38.2020 38.5625 40.1316 46.6258 47.4383 47.9695 48.1636 48.2168 48.2822 48.3007 48.4049 48.4418 48.4806 48.5946 48.6227 48.6893 48.7374 48.8069 48.8626 48.8926 48.9642 49.0443 49.1371 49.2441 49.3231 49.3553 49.5036 49.7778 50.1737 51.3233 51.9436 52.8095 53.2496 53.4070 54.0550 54.4672 54.8979 55.2410 55.6773 67.8328 68.2593 68.7354 68.9346 69.1741 69.6402 69.8204 70.1699 70.9140 74.2634 74.4775 74.6392 74.7495 74.8800 74.8951 75.1268 75.3289 75.5426 686.6302 688.4507 690.6102 692.5071 693.9307 694.7507 695.7914 696.4319 696.6640 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 -0.949028 0.452591 0.452772 0.451321 0.466898 0.460750 -0.915071 0.460949 -0.919111 0.457916 0.458970 0.463968 -0.897028 0.470008 -0.936934 0.452611 -0.917579 0.453414 -0.904689 0.463985 0.467922 -0.915621 0.455052 0.463549 -0.912330 0.461608 0.453105 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 8.9490 0.5474 0.5472 0.5487 0.5331 0.5393 8.9151 0.5391 8.9191 0.5421 0.5410 0.5360 8.8970 0.5300 8.9369 0.5474 8.9176 0.5466 8.9047 0.5360 0.5321 8.9156 0.5449 0.5365 8.9123 0.5384 0.5469 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 -0.9490 0.4526 0.4528 0.4513 0.4669 0.4607 -0.9151 0.4609 -0.9191 0.4579 0.4590 0.4640 -0.8970 0.4700 -0.9369 0.4526 -0.9176 0.4534 -0.9047 0.4640 0.4679 -0.9156 0.4551 0.4635 -0.9123 0.4616 0.4531 1.5942 0.8228 0.8164 0.8231 0.8087 0.8154 1.6281 0.8116 1.6223 0.7741 0.7744 0.8111 1.6910 0.7639 1.6102 0.8145 1.6239 0.7847 1.6748 0.8118 0.7668 1.6305 0.7878 0.8100 1.6322 0.8128 0.7915 1.5942 0.8228 0.8164 0.8231 0.8087 0.8154 1.6281 0.8116 1.6223 0.7741 0.7744 0.8111 1.6910 0.7639 1.6102 0.8145 1.6239 0.7847 1.6748 0.8118 0.7668 1.6305 0.7878 0.8100 1.6322 0.8128 0.7915 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6676 0.6946 0.1853 0.1554 0.1218 0.1468 0.6771 0.6234 0.1825 0.1592 0.6561 0.6553 0.7745 0.1520 0.7755 0.6540 0.1567 0.7623 0.1433 0.7046 0.1095 0.7696 0.6227 0.7636 0.1399 0.7619 0.6652 0.6703 0.7601 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010748487 -686.523113350287 0.68851 -0.03021 0.65830 -0.08567 0.00566 -0.08000 0.44963 0.09350 0.54313 0.85717 2.17876 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:.2053,-1.4622,-2.0046;-.0521,-.5566,-2.2859;-.3522,-1.6514,-1.2276;1.1065,-1.045,2.3071;-.2615,-1.9144,1.0062;-1.1012,1.4202,-2.1835;.7676,.6214,2.8847;.9574,1.0419,2.017;-2.434,1.9433,-1.2081;-3.2052,1.5396,-1.619;1.46,.9411,3.4713;-2.3366,1.4674,-.3514;-1.0854,-1.8236,.4637;-1.6267,-2.5906,.6771;1.236,-1.8857,1.8203;1.7846,-1.6242,1.0601;-.3437,1.1182,-2.7355;.4226,1.5448,-2.3395;2.3338,-.7749,-.5414;1.6127,-1.0687,-1.1549;3.154,-.8249,-1.0416;-2.1771,.5942,1.1281;-1.5018,1.0125,1.668;-1.8032,-.2845,.9;1.2322,1.5863,.3602;1.6877,.7971,-.0008;.3333,1.5067,.0238; 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 606.9887308519 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 3.184e-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:.2053,-1.4622,-2.0046;-.0521,-.5566,-2.2859;-.3522,-1.6514,-1.2276;1.1065,-1.045,2.3071;-.2615,-1.9144,1.0062;-1.1012,1.4202,-2.1835;.7676,.6214,2.8847;.9574,1.0419,2.017;-2.434,1.9433,-1.2081;-3.2052,1.5396,-1.619;1.46,.9411,3.4713;-2.3366,1.4674,-.3514;-1.0854,-1.8236,.4637;-1.6267,-2.5906,.6771;1.236,-1.8857,1.8203;1.7846,-1.6242,1.0601;-.3437,1.1182,-2.7355;.4226,1.5448,-2.3395;2.3338,-.7749,-.5414;1.6127,-1.0687,-1.1549;3.154,-.8249,-1.0416;-2.1771,.5942,1.1281;-1.5018,1.0125,1.668;-1.8032,-.2845,.9;1.2322,1.5863,.3602;1.6877,.7971,-.0008;.3333,1.5067,.0238; 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 1974 GEPOL Volume 1052.5763 GEPOL Surface-area 851.4421 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58936077 606.98873085 -1293.57809162 -2155.21131785 861.63322623 -0.07682782 -1368.85987764 682.27051688 2.00633010 45.000039787679 45.000039787679 90.000079575357 -45.098507626976 -4.020412879187 -49.118920506162 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 -530.3464 -530.2263 -530.1709 -530.0879 -530.0640 -530.0200 -530.0138 -529.9137 -529.7865 -30.5561 -30.3386 -30.2334 -30.1543 -29.9812 -29.8719 -29.7189 -29.5818 -29.4079 -16.2248 -16.1079 -15.9922 -15.9196 -15.8453 -15.8053 -15.7672 -15.6372 -15.5909 -13.3422 -13.0239 -12.8661 -12.4081 -12.3492 -12.1297 -12.0235 -11.7052 -11.4419 -10.2248 -10.1625 -10.0428 -9.9782 -9.9443 -9.9423 -9.8846 -9.8741 -9.7524 2.3992 4.0328 4.1116 4.4402 5.1352 5.4740 6.4897 6.5410 6.8770 7.6096 8.3759 8.6086 8.7250 9.2665 9.4625 9.6801 9.7435 10.1474 21.8680 22.8120 22.8998 23.1474 23.5435 23.9082 24.1167 24.3912 24.6362 24.8824 25.3312 25.4079 25.8500 26.0177 26.3946 26.6304 26.9356 27.2680 27.8371 27.9920 28.1474 28.5601 28.7558 29.4501 29.8633 29.9847 30.4563 31.3307 31.6474 31.7790 32.0672 32.3370 32.6607 32.9803 33.2196 33.9528 34.2964 34.5826 34.7282 36.1415 36.8857 37.3507 38.2093 38.5638 40.1340 46.6238 47.4397 47.9784 48.1709 48.2110 48.2828 48.2982 48.3973 48.4389 48.4778 48.5911 48.6217 48.6873 48.7308 48.8056 48.8611 48.8948 48.9590 49.0371 49.1187 49.2431 49.3207 49.3646 49.5111 49.7764 50.1776 51.3354 51.9466 52.8085 53.2517 53.4188 54.0758 54.4478 54.8838 55.2644 55.6807 67.8475 68.3282 68.7408 68.9486 69.2071 69.6387 69.7658 70.1534 70.8769 74.3067 74.3880 74.5636 74.7813 74.8717 74.9299 75.1287 75.3285 75.5330 686.6269 688.4488 690.6131 692.4520 693.9405 694.7092 695.7722 696.3885 696.6501 -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 -0.948849 0.452384 0.452714 0.451555 0.466764 0.460872 -0.913806 0.460190 -0.919174 0.458189 0.459601 0.464517 -0.896880 0.470141 -0.937016 0.452519 -0.917968 0.453098 -0.904327 0.463975 0.468063 -0.915857 0.454857 0.463676 -0.913047 0.461440 0.452369 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 8.9488 0.5476 0.5473 0.5484 0.5332 0.5391 8.9138 0.5398 8.9192 0.5418 0.5404 0.5355 8.8969 0.5299 8.9370 0.5475 8.9180 0.5469 8.9043 0.5360 0.5319 8.9159 0.5451 0.5363 8.9130 0.5386 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 -0.9488 0.4524 0.4527 0.4516 0.4668 0.4609 -0.9138 0.4602 -0.9192 0.4582 0.4596 0.4645 -0.8969 0.4701 -0.9370 0.4525 -0.9180 0.4531 -0.9043 0.4640 0.4681 -0.9159 0.4549 0.4637 -0.9130 0.4614 0.4524 1.5943 0.8230 0.8163 0.8227 0.8089 0.8153 1.6297 0.8124 1.6226 0.7739 0.7738 0.8105 1.6912 0.7638 1.6101 0.8146 1.6233 0.7852 1.6755 0.8119 0.7666 1.6301 0.7880 0.8098 1.6305 0.8130 0.7924 1.5943 0.8230 0.8163 0.8227 0.8089 0.8153 1.6297 0.8124 1.6226 0.7739 0.7738 0.8105 1.6912 0.7638 1.6101 0.8146 1.6233 0.7852 1.6755 0.8119 0.7666 1.6301 0.7880 0.8098 1.6305 0.8130 0.7924 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6677 0.6952 0.1848 0.1554 0.1212 0.1464 0.6772 0.6239 0.1821 0.1598 0.6553 0.6581 0.7740 0.1499 0.7752 0.6540 0.1559 0.7621 0.1436 0.7048 0.1094 0.7697 0.6233 0.7635 0.1401 0.7622 0.6649 0.6703 0.7606 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010744387 -686.523153864597 0.67337 -0.03160 0.64176 -0.10263 0.00110 -0.10153 0.49256 0.10335 0.59591 0.88163 2.24093 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:.2056,-1.4621,-2.0035;-.0492,-.556,-2.2856;-.3538,-1.6493,-1.2273;1.1032,-1.0415,2.3083;-.2638,-1.9128,1.0034;-1.1003,1.4205,-2.1801;.7704,.6232,2.8869;.961,1.0413,2.0185;-2.4343,1.9377,-1.207;-3.2039,1.5354,-1.6215;1.467,.9379,3.4711;-2.3386,1.4617,-.3501;-1.0886,-1.821,.4625;-1.6271,-2.5914,.671;1.2313,-1.8826,1.8216;1.7813,-1.6241,1.0615;-.3428,1.1193,-2.7328;.4241,1.5477,-2.3395;2.3339,-.7738,-.5402;1.6133,-1.0676,-1.1539;3.154,-.8241,-1.0404;-2.1808,.5932,1.133;-1.4975,1.0121,1.6655;-1.8084,-.2855,.9024;1.2337,1.5858,.3553;1.6892,.7962,-.0056;.3343,1.508,.02; 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 607.0316277875 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 3.182e-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 0.009 sec Total time needed 0.016 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:.2056,-1.4621,-2.0035;-.0492,-.556,-2.2856;-.3538,-1.6493,-1.2273;1.1032,-1.0415,2.3083;-.2638,-1.9128,1.0034;-1.1003,1.4205,-2.1801;.7704,.6232,2.8869;.961,1.0413,2.0185;-2.4343,1.9377,-1.207;-3.2039,1.5354,-1.6215;1.467,.9379,3.4711;-2.3386,1.4617,-.3501;-1.0886,-1.821,.4625;-1.6271,-2.5914,.671;1.2313,-1.8826,1.8216;1.7813,-1.6241,1.0615;-.3428,1.1193,-2.7328;.4241,1.5477,-2.3395;2.3339,-.7738,-.5402;1.6133,-1.0676,-1.1539;3.154,-.8241,-1.0404;-2.1808,.5932,1.133;-1.4975,1.0121,1.6655;-1.8084,-.2855,.9024;1.2337,1.5858,.3553;1.6892,.7962,-.0056;.3343,1.508,.02; 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 1970 GEPOL Volume 1052.4222 GEPOL Surface-area 851.2164 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.58939933 607.03162779 -1293.62102712 -2155.30294297 861.68191584 -0.07692866 -1368.86313093 682.27373159 2.00632542 45.000040693189 45.000040693189 90.000081386378 -45.098665865685 -4.020432932582 -49.119098798267 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 -530.3507 -530.2355 -530.1562 -530.1045 -530.0838 -530.0279 -530.0067 -529.9103 -529.7832 -30.5568 -30.3382 -30.2336 -30.1555 -29.9810 -29.8692 -29.7198 -29.5811 -29.4070 -16.2276 -16.1102 -15.9875 -15.9261 -15.8472 -15.8029 -15.7726 -15.6374 -15.5941 -13.3412 -13.0220 -12.8649 -12.4032 -12.3537 -12.1258 -12.0278 -11.7042 -11.4439 -10.2256 -10.1632 -10.0411 -9.9776 -9.9502 -9.9459 -9.8836 -9.8729 -9.7511 2.3977 4.0340 4.1077 4.4378 5.1364 5.4687 6.4920 6.5409 6.8782 7.6100 8.3765 8.6060 8.7289 9.2597 9.4697 9.6845 9.7406 10.1497 21.8664 22.8160 22.9061 23.1419 23.5416 23.9055 24.1195 24.3804 24.6445 24.8852 25.3345 25.4049 25.8456 26.0211 26.3875 26.6309 26.9300 27.2738 27.8424 27.9838 28.1337 28.5604 28.7478 29.4472 29.8694 29.9898 30.4563 31.3362 31.6386 31.7855 32.0716 32.3384 32.6648 32.9601 33.2142 33.9504 34.2981 34.5895 34.7283 36.1360 36.8904 37.3672 38.2127 38.5571 40.1403 46.6237 47.4416 47.9868 48.1766 48.2088 48.2830 48.2983 48.3950 48.4362 48.4792 48.5880 48.6225 48.6874 48.7317 48.8078 48.8590 48.8991 48.9567 49.0346 49.1125 49.2488 49.3217 49.3640 49.5114 49.7737 50.1830 51.3358 51.9387 52.8076 53.2555 53.4086 54.0668 54.4415 54.8775 55.2577 55.6883 67.8616 68.3228 68.7441 68.9374 69.1841 69.6416 69.7410 70.1523 70.8815 74.3113 74.3871 74.5781 74.7699 74.8868 74.9402 75.1378 75.3391 75.5248 686.6226 688.4445 690.6260 692.4282 693.9511 694.7054 695.7731 696.3933 696.6533 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 -0.948880 0.452327 0.452641 0.451653 0.466863 0.461006 -0.913606 0.460137 -0.919362 0.458393 0.459954 0.464527 -0.896952 0.470204 -0.937000 0.452531 -0.918050 0.452975 -0.904434 0.464060 0.468186 -0.916198 0.455030 0.463786 -0.913385 0.461425 0.452168 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 8.9489 0.5477 0.5474 0.5483 0.5331 0.5390 8.9136 0.5399 8.9194 0.5416 0.5400 0.5355 8.8970 0.5298 8.9370 0.5475 8.9180 0.5470 8.9044 0.5359 0.5318 8.9162 0.5450 0.5362 8.9134 0.5386 0.5478 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 -0.9489 0.4523 0.4526 0.4517 0.4669 0.4610 -0.9136 0.4601 -0.9194 0.4584 0.4600 0.4645 -0.8970 0.4702 -0.9370 0.4525 -0.9180 0.4530 -0.9044 0.4641 0.4682 -0.9162 0.4550 0.4638 -0.9134 0.4614 0.4522 1.5943 0.8231 0.8164 0.8226 0.8089 0.8151 1.6301 0.8124 1.6223 0.7737 0.7735 0.8106 1.6912 0.7637 1.6101 0.8145 1.6232 0.7854 1.6755 0.8118 0.7665 1.6298 0.7878 0.8097 1.6297 0.8131 0.7926 1.5943 0.8231 0.8164 0.8226 0.8089 0.8151 1.6301 0.8124 1.6223 0.7737 0.7735 0.8106 1.6912 0.7637 1.6101 0.8145 1.6232 0.7854 1.6755 0.8118 0.7665 1.6298 0.7878 0.8097 1.6297 0.8131 0.7926 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6678 0.6952 0.1848 0.1554 0.1214 0.1466 0.6768 0.6237 0.1822 0.1599 0.6549 0.6588 0.7737 0.1492 0.7750 0.6538 0.1561 0.7621 0.1437 0.7050 0.1090 0.7696 0.6232 0.7634 0.1406 0.7622 0.6647 0.6698 0.7608 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010746151 -686.523176602415 0.68922 -0.03129 0.65793 -0.10907 -0.00104 -0.11011 0.47144 0.10636 0.57781 0.88253 2.24321 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:.2071,-1.4589,-2.0035;-.0484,-.5517,-2.2811;-.3513,-1.649,-1.2269;1.0958,-1.0382,2.31;-.2717,-1.9065,1.0025;-1.0982,1.4216,-2.1765;.7803,.6251,2.8877;.9645,1.0469,2.0205;-2.4351,1.9271,-1.2059;-3.2016,1.5233,-1.6239;1.4813,.9355,3.4686;-2.3401,1.4528,-.3481;-1.0941,-1.818,.4573;-1.6303,-2.5908,.6612;1.2212,-1.8789,1.8213;1.7751,-1.6224,1.0637;-.3401,1.1232,-2.7303;.4271,1.5514,-2.3373;2.3352,-.7725,-.5398;1.6146,-1.0695,-1.1517;3.1546,-.8219,-1.0414;-2.1857,.5913,1.1383;-1.4981,1.0102,1.6653;-1.8162,-.2887,.9087;1.2372,1.5832,.3517;1.6921,.7936,-.0108;.338,1.5099,.0142; 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 607.1695744088 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 3.177e-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:.2071,-1.4589,-2.0035;-.0484,-.5517,-2.2811;-.3513,-1.649,-1.2269;1.0958,-1.0382,2.31;-.2717,-1.9065,1.0025;-1.0982,1.4216,-2.1765;.7803,.6251,2.8877;.9645,1.0469,2.0205;-2.4351,1.9271,-1.2059;-3.2016,1.5233,-1.6239;1.4813,.9355,3.4686;-2.3401,1.4528,-.3481;-1.0941,-1.818,.4573;-1.6303,-2.5908,.6612;1.2212,-1.8789,1.8213;1.7751,-1.6224,1.0637;-.3401,1.1232,-2.7303;.4271,1.5514,-2.3373;2.3352,-.7725,-.5398;1.6146,-1.0695,-1.1517;3.1546,-.8219,-1.0414;-2.1857,.5913,1.1383;-1.4981,1.0102,1.6653;-1.8162,-.2887,.9087;1.2372,1.5832,.3517;1.6921,.7936,-.0108;.338,1.5099,.0142; 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 1968 GEPOL Volume 1051.9294 GEPOL Surface-area 850.8133 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58944282 607.16957441 -1293.75901723 -2155.58286846 861.82385123 -0.07692193 -1368.86629405 682.27685123 2.00632088 45.000042351840 45.000042351840 90.000084703679 -45.099224147403 -4.020584196360 -49.119808343763 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 -530.3500 -530.2349 -530.1462 -530.1045 -530.0852 -530.0253 -530.0039 -529.9095 -529.7810 -30.5585 -30.3387 -30.2344 -30.1552 -29.9819 -29.8640 -29.7194 -29.5802 -29.4046 -16.2300 -16.1141 -15.9893 -15.9322 -15.8507 -15.8039 -15.7757 -15.6376 -15.5986 -13.3424 -13.0192 -12.8635 -12.3978 -12.3555 -12.1245 -12.0266 -11.6986 -11.4430 -10.2233 -10.1611 -10.0399 -9.9782 -9.9495 -9.9451 -9.8818 -9.8718 -9.7490 2.3988 4.0365 4.1076 4.4386 5.1374 5.4690 6.4997 6.5438 6.8779 7.6154 8.3812 8.6129 8.7386 9.2615 9.4889 9.7009 9.7444 10.1604 21.8599 22.8196 22.9051 23.1398 23.5443 23.9078 24.1188 24.3632 24.6483 24.8933 25.3324 25.3995 25.8373 26.0219 26.3893 26.6318 26.9223 27.2743 27.8522 27.9729 28.1198 28.5591 28.7305 29.4384 29.8681 29.9898 30.4775 31.3468 31.6326 31.8072 32.0911 32.3599 32.6737 32.9535 33.2161 33.9555 34.3076 34.5946 34.7204 36.1367 36.8936 37.3663 38.2082 38.5462 40.1678 46.6302 47.4528 47.9957 48.1819 48.2109 48.2785 48.3042 48.3937 48.4354 48.4810 48.5895 48.6235 48.6876 48.7295 48.8058 48.8572 48.9007 48.9584 49.0359 49.1081 49.2571 49.3166 49.3607 49.5133 49.7568 50.1942 51.3334 51.9483 52.8091 53.2661 53.3984 54.0478 54.4280 54.8787 55.2460 55.6901 67.8815 68.3419 68.7470 68.9407 69.1820 69.6506 69.7395 70.1549 70.9110 74.2982 74.4631 74.6135 74.8153 74.8949 74.9547 75.1548 75.3493 75.5501 686.6297 688.4531 690.6464 692.4106 693.9785 694.7240 695.7820 696.4208 696.6686 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 -0.949073 0.452131 0.452659 0.452038 0.467123 0.461237 -0.913319 0.460214 -0.919467 0.458518 0.460123 0.464548 -0.896975 0.470203 -0.937172 0.452452 -0.918297 0.452901 -0.904363 0.464081 0.468226 -0.916209 0.455043 0.463903 -0.914004 0.461434 0.452045 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 8.9491 0.5479 0.5473 0.5480 0.5329 0.5388 8.9133 0.5398 8.9195 0.5415 0.5399 0.5355 8.8970 0.5298 8.9372 0.5475 8.9183 0.5471 8.9044 0.5359 0.5318 8.9162 0.5450 0.5361 8.9140 0.5386 0.5480 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 -0.9491 0.4521 0.4527 0.4520 0.4671 0.4612 -0.9133 0.4602 -0.9195 0.4585 0.4601 0.4645 -0.8970 0.4702 -0.9372 0.4525 -0.9183 0.4529 -0.9044 0.4641 0.4682 -0.9162 0.4550 0.4639 -0.9140 0.4614 0.4520 1.5940 0.8233 0.8164 0.8224 0.8086 0.8148 1.6306 0.8123 1.6222 0.7736 0.7734 0.8107 1.6915 0.7637 1.6099 0.8145 1.6229 0.7855 1.6756 0.8118 0.7665 1.6298 0.7875 0.8096 1.6287 0.8132 0.7926 1.5940 0.8233 0.8164 0.8224 0.8086 0.8148 1.6306 0.8123 1.6222 0.7736 0.7734 0.8107 1.6915 0.7637 1.6099 0.8145 1.6229 0.7855 1.6756 0.8118 0.7665 1.6298 0.7875 0.8096 1.6287 0.8132 0.7926 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6678 0.6948 0.1849 0.1556 0.1219 0.1473 0.6759 0.6232 0.1824 0.1602 0.6542 0.6594 0.7735 0.1486 0.7748 0.6534 0.1566 0.7621 0.1439 0.7056 0.1083 0.7695 0.6231 0.7633 0.1416 0.7625 0.6644 0.6689 0.7610 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010748575 -686.523191207171 0.69496 -0.03182 0.66314 -0.11373 -0.00374 -0.11747 0.46880 0.11105 0.57985 0.88869 2.25888 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:.2071,-1.4589,-2.0035;-.0484,-.5517,-2.2811;-.3513,-1.649,-1.2269;1.0958,-1.0382,2.31;-.2717,-1.9065,1.0025;-1.0982,1.4216,-2.1765;.7803,.6251,2.8877;.9645,1.0469,2.0205;-2.4351,1.9271,-1.2059;-3.2016,1.5233,-1.6239;1.4813,.9355,3.4686;-2.3401,1.4528,-.3481;-1.0941,-1.818,.4573;-1.6303,-2.5908,.6612;1.2212,-1.8789,1.8213;1.7751,-1.6224,1.0637;-.3401,1.1232,-2.7303;.4271,1.5514,-2.3373;2.3352,-.7725,-.5398;1.6146,-1.0695,-1.1517;3.1546,-.8219,-1.0414;-2.1857,.5913,1.1383;-1.4981,1.0102,1.6653;-1.8162,-.2887,.9087;1.2372,1.5832,.3517;1.6921,.7936,-.0108;.338,1.5099,.0142; 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 607.1695744088 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 3.177e-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 0.018 sec Total time needed 0.028 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:.2071,-1.4589,-2.0035;-.0484,-.5517,-2.2811;-.3513,-1.649,-1.2269;1.0958,-1.0382,2.31;-.2717,-1.9065,1.0025;-1.0982,1.4216,-2.1765;.7803,.6251,2.8877;.9645,1.0469,2.0205;-2.4351,1.9271,-1.2059;-3.2016,1.5233,-1.6239;1.4813,.9355,3.4686;-2.3401,1.4528,-.3481;-1.0941,-1.818,.4573;-1.6303,-2.5908,.6612;1.2212,-1.8789,1.8213;1.7751,-1.6224,1.0637;-.3401,1.1232,-2.7303;.4271,1.5514,-2.3373;2.3352,-.7725,-.5398;1.6146,-1.0695,-1.1517;3.1546,-.8219,-1.0414;-2.1857,.5913,1.1383;-1.4981,1.0102,1.6653;-1.8162,-.2887,.9087;1.2372,1.5832,.3517;1.6921,.7936,-.0108;.338,1.5099,.0142; 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 1968 GEPOL Volume 1051.9294 GEPOL Surface-area 850.8133 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58943443 607.16957441 -1293.75900884 -2155.58238880 861.82337996 -0.07692242 -1368.86568686 682.27625242 2.00632175 45.000042349876 45.000042349876 90.000084699752 -45.099208791564 -4.020583916168 -49.119792707732 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 -530.2357 -530.1484 -530.1052 -530.0812 -530.0226 -530.0048 -529.9082 -529.7813 -30.5586 -30.3389 -30.2341 -30.1548 -29.9820 -29.8640 -29.7189 -29.5798 -29.4046 -16.2304 -16.1144 -15.9891 -15.9318 -15.8506 -15.8039 -15.7756 -15.6375 -15.5984 -13.3424 -13.0189 -12.8635 -12.3977 -12.3547 -12.1246 -12.0261 -11.6983 -11.4430 -10.2233 -10.1613 -10.0400 -9.9781 -9.9488 -9.9447 -9.8816 -9.8715 -9.7489 2.3989 4.0366 4.1077 4.4387 5.1375 5.4693 6.4997 6.5437 6.8778 7.6155 8.3813 8.6131 8.7385 9.2618 9.4890 9.7010 9.7445 10.1604 21.8598 22.8196 22.9053 23.1399 23.5443 23.9079 24.1189 24.3633 24.6484 24.8933 25.3324 25.3996 25.8376 26.0220 26.3891 26.6320 26.9223 27.2745 27.8523 27.9731 28.1200 28.5592 28.7306 29.4386 29.8680 29.9897 30.4776 31.3472 31.6326 31.8071 32.0913 32.3600 32.6737 32.9539 33.2162 33.9559 34.3075 34.5946 34.7207 36.1369 36.8936 37.3662 38.2085 38.5462 40.1678 46.6303 47.4529 47.9957 48.1818 48.2112 48.2786 48.3048 48.3936 48.4354 48.4809 48.5895 48.6235 48.6878 48.7296 48.8058 48.8574 48.9007 48.9587 49.0362 49.1088 49.2572 49.3167 49.3611 49.5136 49.7571 50.1943 51.3336 51.9485 52.8091 53.2661 53.3984 54.0478 54.4282 54.8788 55.2462 55.6902 67.8815 68.3418 68.7472 68.9408 69.1824 69.6507 69.7400 70.1547 70.9111 74.2988 74.4633 74.6134 74.8151 74.8948 74.9548 75.1549 75.3494 75.5507 686.6300 688.4537 690.6465 692.4112 693.9781 694.7248 695.7824 696.4211 696.6686 -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 -0.949092 0.452123 0.452665 0.452058 0.467124 0.461256 -0.913253 0.460207 -0.919447 0.458515 0.460104 0.464545 -0.896983 0.470217 -0.937161 0.452441 -0.918332 0.452906 -0.904385 0.464094 0.468233 -0.916216 0.455030 0.463925 -0.914071 0.461452 0.452043 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 8.9491 0.5479 0.5473 0.5479 0.5329 0.5387 8.9133 0.5398 8.9194 0.5415 0.5399 0.5355 8.8970 0.5298 8.9372 0.5476 8.9183 0.5471 8.9044 0.5359 0.5318 8.9162 0.5450 0.5361 8.9141 0.5385 0.5480 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 -0.9491 0.4521 0.4527 0.4521 0.4671 0.4613 -0.9133 0.4602 -0.9194 0.4585 0.4601 0.4645 -0.8970 0.4702 -0.9372 0.4524 -0.9183 0.4529 -0.9044 0.4641 0.4682 -0.9162 0.4550 0.4639 -0.9141 0.4615 0.4520 1.5940 0.8233 0.8164 0.8224 0.8086 0.8148 1.6306 0.8124 1.6222 0.7736 0.7734 0.8107 1.6915 0.7637 1.6099 0.8145 1.6229 0.7855 1.6756 0.8118 0.7665 1.6297 0.7875 0.8096 1.6286 0.8132 0.7926 1.5940 0.8233 0.8164 0.8224 0.8086 0.8148 1.6306 0.8124 1.6222 0.7736 0.7734 0.8107 1.6915 0.7637 1.6099 0.8145 1.6229 0.7855 1.6756 0.8118 0.7665 1.6297 0.7875 0.8096 1.6286 0.8132 0.7926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6678 0.6947 0.1849 0.1556 0.1219 0.1473 0.6758 0.6231 0.1824 0.1602 0.6542 0.6595 0.7735 0.1485 0.7748 0.6534 0.1566 0.7621 0.1440 0.7056 0.1083 0.7695 0.6231 0.7633 0.1416 0.7626 0.6644 0.6689 0.7610 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010748575 -686.523182823120 0.69496 -0.03209 0.66287 -0.11373 -0.00392 -0.11766 0.46880 0.11135 0.58015 0.88871 2.25892