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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.167,-1.2134,-.6633;-2.4226,-.3397,-.2798;-2.9845,-1.652,-.9193;2.037,1.0551,.514;1.0649,-2.0974,.009;-1.1118,-1.8469,.579;-2.545,1.2188,.4391;-1.9832,1.7203,-.1659;1.2581,1.7084,.7674;.6374,1.2207,1.418;-1.9812,1.0752,1.2139;.7139,1.8785,-.0851;1.6817,-1.9425,-.7279;1.1256,-1.5096,-1.4013;3.077,.132,.1219;3.5519,-.1419,.9148;-.3922,-1.9845,1.2348;-.6773,-2.7144,1.7932;-.3723,.4726,2.2839;-.1516,.4783,3.2219;-.3629,-.4753,1.9978;-.1565,-.4773,-2.3098;-.9531,-.8052,-1.8338;-.3354,-.6078,-3.2469;-.1571,2.0228,-1.3225;.2102,2.6565,-1.9487;-.1368,1.1445,-1.7757;2.597,-.6835,-.1967; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.7874399329 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 2.421e-02 Time for diagonalization 0.005 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 0.021 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.167,-1.2134,-.6633;-2.4226,-.3397,-.2798;-2.9845,-1.652,-.9193;2.037,1.0551,.514;1.0649,-2.0974,.009;-1.1118,-1.8469,.579;-2.545,1.2188,.4391;-1.9832,1.7203,-.1659;1.2581,1.7084,.7674;.6374,1.2207,1.418;-1.9812,1.0752,1.2139;.7139,1.8785,-.0851;1.6817,-1.9425,-.7279;1.1256,-1.5096,-1.4013;3.077,.132,.1219;3.5519,-.1419,.9148;-.3922,-1.9845,1.2348;-.6773,-2.7144,1.7932;-.3723,.4726,2.2839;-.1516,.4783,3.2219;-.3629,-.4753,1.9978;-.1565,-.4773,-2.3098;-.9531,-.8052,-1.8338;-.3354,-.6078,-3.2469;-.1571,2.0228,-1.3225;.2102,2.6565,-1.9487;-.1368,1.1445,-1.7757;2.597,-.6835,-.1967; 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 1041.0015 GEPOL Surface-area 809.8882 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05397669 639.78743993 -1326.84141662 -2206.83370675 879.99229013 -0.13925979 -1369.65105533 682.59707864 2.00652932 45.000014175215 45.000014175215 90.000028350430 -45.131660233925 -4.030850621504 -49.162510855429 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4308 -530.7467 -530.7066 -530.5976 -530.5880 -530.5749 -530.5626 -530.3976 -530.1637 -31.9404 -30.9022 -30.7734 -30.6413 -30.4677 -30.3288 -30.2905 -30.0211 -29.8657 -17.2180 -17.1259 -16.8003 -16.6421 -16.4417 -16.3096 -16.2243 -16.1357 -15.9978 -15.8572 -13.8704 -13.4841 -13.0737 -12.7792 -12.6830 -12.3913 -12.3305 -12.1689 -11.6692 -10.7163 -10.5950 -10.5399 -10.4979 -10.3473 -10.3146 -10.2617 -10.0690 2.5431 3.9289 4.0934 4.1962 4.8938 4.9748 5.8095 6.3019 6.9714 7.3975 7.8642 8.1038 8.8567 8.9157 9.0150 9.0366 9.4065 10.1613 10.3947 20.9736 21.4703 21.9864 22.4866 22.7879 23.2273 23.4686 23.6487 24.0236 24.5666 24.7755 24.9690 25.1448 25.6167 26.3292 26.5033 26.8529 27.0362 27.2217 27.9147 28.2385 28.4326 28.7619 28.9870 29.3851 29.9599 30.4308 30.8028 31.2888 31.4300 31.6597 32.2919 32.5182 32.7700 32.9545 33.3473 33.5672 33.7775 33.9686 35.2406 36.0635 36.8140 37.8497 38.5742 39.5580 39.6442 45.6974 46.7330 46.7624 47.3102 47.7972 47.8494 47.9091 47.9353 47.9774 48.0783 48.1524 48.1637 48.1865 48.2424 48.3466 48.3810 48.4945 48.5583 48.5968 48.6753 48.9842 49.3617 49.7713 49.7968 49.9586 51.4609 51.6452 52.2330 52.5704 53.2070 53.3310 53.5355 53.7305 54.1034 54.7024 66.0619 67.7374 68.7431 69.0205 69.1549 69.7258 70.0301 70.0633 72.4986 72.7741 73.0332 73.4011 73.9145 74.4394 74.8599 74.9463 75.6073 78.5240 79.1681 685.9402 689.7440 691.0940 691.7431 693.9828 695.0376 695.6577 695.8704 698.2468 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892817 0.474948 0.478443 0.506325 0.458080 0.479043 -0.899610 0.459380 -0.908186 0.507421 0.462093 0.507085 -0.926655 0.459539 -0.907342 0.475094 -0.889572 0.476681 -0.895110 0.482607 0.483876 -0.890399 0.480300 0.475907 -0.895926 0.480633 0.481175 0.476988 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 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 H 8.8928 0.5251 0.5216 0.4937 0.5419 0.5210 8.8996 0.5406 8.9082 0.4926 0.5379 0.4929 8.9267 0.5405 8.9073 0.5249 8.8896 0.5233 8.8951 0.5174 0.5161 8.8904 0.5197 0.5241 8.8959 0.5194 0.5188 0.5230 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 1.0000 -0.8928 0.4749 0.4784 0.5063 0.4581 0.4790 -0.8996 0.4594 -0.9082 0.5074 0.4621 0.5071 -0.9267 0.4595 -0.9073 0.4751 -0.8896 0.4767 -0.8951 0.4826 0.4839 -0.8904 0.4803 0.4759 -0.8959 0.4806 0.4812 0.4770 1.7034 0.7974 0.7573 0.7687 0.8089 0.7889 1.6534 0.7946 1.6750 0.7692 0.7983 0.7689 1.6277 0.8079 1.6608 0.7595 1.7060 0.7586 1.7043 0.7534 0.7880 1.7062 0.7876 0.7594 1.6952 0.7549 0.7911 0.8001 1.7034 0.7974 0.7573 0.7687 0.8089 0.7889 1.6534 0.7946 1.6750 0.7692 0.7983 0.7689 1.6277 0.8079 1.6608 0.7595 1.7060 0.7586 1.7043 0.7534 0.7880 1.7062 0.7876 0.7594 1.6952 0.7549 0.7911 0.8001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6287 0.7552 0.1400 0.1423 0.1667 0.5116 0.2547 0.7008 0.1082 0.6445 0.7358 0.7171 0.5531 0.5494 0.2133 0.2188 0.6947 0.1884 0.1144 0.7590 0.6103 0.7568 0.1615 0.7504 0.6221 0.6409 0.7576 0.1577 0.7526 0.6291 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011498436 -686.980627854300 -1.35778 0.27115 -1.08663 -1.24981 0.53176 -0.71805 0.14976 0.28496 0.43473 1.37308 3.49009 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1673,-1.214,-.6627;-2.4232,-.3394,-.281;-2.985,-1.6539,-.9167;2.0361,1.0534,.5147;1.0634,-2.0957,.0074;-1.1094,-1.8477,.5791;-2.5456,1.2194,.4374;-1.9824,1.7203,-.167;1.2588,1.7086,.7678;.6372,1.2232,1.4192;-1.9818,1.0774,1.2128;.7143,1.8791,-.0844;1.681,-1.9439,-.7294;1.1257,-1.51,-1.4031;3.0772,.1306,.124;3.5501,-.1446,.9176;-.3897,-1.9846,1.2348;-.6749,-2.7156,1.793;-.3732,.4733,2.2841;-.1539,.4807,3.2224;-.3586,-.4746,1.9987;-.1574,-.4773,-2.312;-.9519,-.8079,-1.8344;-.3393,-.6056,-3.2488;-.1569,2.0222,-1.3217;.2082,2.6578,-1.9473;-.1347,1.1447,-1.7762;2.5973,-.6839,-.1962; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.6802719455 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 2.422e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.043 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1673,-1.214,-.6627;-2.4232,-.3394,-.281;-2.985,-1.6539,-.9167;2.0361,1.0534,.5147;1.0634,-2.0957,.0074;-1.1094,-1.8477,.5791;-2.5456,1.2194,.4374;-1.9824,1.7203,-.167;1.2588,1.7086,.7678;.6372,1.2232,1.4192;-1.9818,1.0774,1.2128;.7143,1.8791,-.0844;1.681,-1.9439,-.7294;1.1257,-1.51,-1.4031;3.0772,.1306,.124;3.5501,-.1446,.9176;-.3897,-1.9846,1.2348;-.6749,-2.7156,1.793;-.3732,.4733,2.2841;-.1539,.4807,3.2224;-.3586,-.4746,1.9987;-.1574,-.4773,-2.312;-.9519,-.8079,-1.8344;-.3393,-.6056,-3.2488;-.1569,2.0222,-1.3217;.2082,2.6578,-1.9473;-.1347,1.1447,-1.7762;2.5973,-.6839,-.1962; 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 1041.1105 GEPOL Surface-area 809.9629 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05390058 639.68027195 -1326.73417252 -2206.61993689 879.88576437 -0.13931149 -1369.64623235 682.59233177 2.00653621 45.000011246931 45.000011246931 90.000022493863 -45.131274549661 -4.030757213862 -49.162031763523 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4321 -530.7447 -530.7077 -530.5988 -530.5809 -530.5752 -530.5709 -530.3937 -530.1535 -31.9417 -30.8978 -30.7728 -30.6432 -30.4644 -30.3272 -30.2906 -30.0196 -29.8630 -17.2193 -17.1270 -16.7941 -16.6386 -16.4399 -16.3107 -16.2225 -16.1326 -15.9902 -15.8494 -13.8705 -13.4824 -13.0727 -12.7787 -12.6853 -12.3913 -12.3307 -12.1696 -11.6691 -10.7172 -10.5972 -10.5430 -10.4953 -10.3476 -10.3109 -10.2593 -10.0658 2.5420 3.9275 4.0913 4.1949 4.8921 4.9727 5.8096 6.3014 6.9693 7.3963 7.8625 8.1001 8.8527 8.9151 9.0098 9.0285 9.4031 10.1568 10.3903 20.9724 21.4729 21.9853 22.4888 22.7836 23.2200 23.4758 23.6476 24.0233 24.5696 24.7818 24.9686 25.1406 25.6186 26.3325 26.5089 26.8569 27.0390 27.2215 27.9175 28.2457 28.4408 28.7629 28.9873 29.3836 29.9525 30.4289 30.7970 31.2818 31.4226 31.6611 32.2950 32.5168 32.7675 32.9511 33.3442 33.5580 33.7683 33.9641 35.2412 36.0610 36.8064 37.8580 38.5709 39.5637 39.6348 45.6963 46.7319 46.7599 47.3057 47.7992 47.8491 47.9075 47.9339 47.9765 48.0770 48.1521 48.1651 48.1911 48.2379 48.3512 48.3796 48.4913 48.5575 48.6014 48.6808 48.9825 49.3612 49.7720 49.7940 49.9599 51.4576 51.6552 52.2390 52.5722 53.2054 53.3338 53.5396 53.7372 54.1047 54.7114 66.0560 67.7427 68.7374 69.0071 69.1433 69.7224 70.0185 70.0540 72.4768 72.7558 73.0234 73.3709 73.9138 74.4296 74.8597 74.9429 75.5790 78.5103 79.1593 685.9399 689.7379 691.0900 691.7380 693.9836 695.0258 695.6530 695.8614 698.2409 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892862 0.474876 0.478395 0.506361 0.458006 0.478987 -0.899585 0.459335 -0.908104 0.507434 0.462035 0.507134 -0.926709 0.459442 -0.907233 0.475149 -0.889487 0.476745 -0.895041 0.482578 0.483857 -0.890399 0.480216 0.475904 -0.895834 0.480652 0.481200 0.476948 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 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 H 8.8929 0.5251 0.5216 0.4936 0.5420 0.5210 8.8996 0.5407 8.9081 0.4926 0.5380 0.4929 8.9267 0.5406 8.9072 0.5249 8.8895 0.5233 8.8950 0.5174 0.5161 8.8904 0.5198 0.5241 8.8958 0.5193 0.5188 0.5231 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 1.0000 -0.8929 0.4749 0.4784 0.5064 0.4580 0.4790 -0.8996 0.4593 -0.9081 0.5074 0.4620 0.5071 -0.9267 0.4594 -0.9072 0.4751 -0.8895 0.4767 -0.8950 0.4826 0.4839 -0.8904 0.4802 0.4759 -0.8958 0.4807 0.4812 0.4769 1.7033 0.7975 0.7574 0.7686 0.8090 0.7890 1.6535 0.7947 1.6752 0.7692 0.7983 0.7688 1.6276 0.8080 1.6610 0.7594 1.7062 0.7586 1.7044 0.7534 0.7881 1.7061 0.7877 0.7594 1.6954 0.7549 0.7911 0.8001 1.7033 0.7975 0.7574 0.7686 0.8090 0.7890 1.6535 0.7947 1.6752 0.7692 0.7983 0.7688 1.6276 0.8080 1.6610 0.7594 1.7062 0.7586 1.7044 0.7534 0.7881 1.7061 0.7877 0.7594 1.6954 0.7549 0.7911 0.8001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6288 0.7552 0.1399 0.1421 0.1667 0.5116 0.2546 0.7006 0.1084 0.6446 0.7358 0.7172 0.5532 0.5494 0.2132 0.2188 0.6950 0.1881 0.1143 0.7590 0.6106 0.7568 0.1612 0.7505 0.6223 0.6412 0.7576 0.1576 0.7526 0.6292 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011495030 -686.980563991279 -1.35814 0.27286 -1.08528 -1.24338 0.53426 -0.70911 0.15316 0.28665 0.43981 1.36898 3.47967 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1675,-1.2158,-.6614;-2.4239,-.3416,-.2786;-2.9854,-1.657,-.9133;2.0374,1.0546,.5142;1.0612,-2.0976,.003;-1.1037,-1.8486,.5799;-2.5469,1.2207,.4336;-1.9817,1.7207,-.1703;1.2599,1.7087,.7687;.6394,1.2223,1.4198;-1.9821,1.0803,1.2089;.7145,1.8798,-.0828;1.68,-1.9457,-.733;1.1243,-1.5118,-1.4064;3.0776,.1278,.1283;3.5482,-.1481,.923;-.3828,-1.9838,1.2345;-.667,-2.7168,1.7919;-.3744,.4765,2.2858;-.1546,.4838,3.2239;-.3636,-.4715,2.0013;-.1595,-.477,-2.315;-.955,-.8055,-1.8381;-.3421,-.604,-3.2518;-.1563,2.0228,-1.3203;.2083,2.6584,-1.9461;-.1372,1.146,-1.7761;2.5969,-.6855,-.1916; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.4741666154 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 2.425e-02 Time for diagonalization 0.005 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 0.019 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1675,-1.2158,-.6614;-2.4239,-.3416,-.2786;-2.9854,-1.657,-.9133;2.0374,1.0546,.5142;1.0612,-2.0976,.003;-1.1037,-1.8486,.5799;-2.5469,1.2207,.4336;-1.9817,1.7207,-.1703;1.2599,1.7087,.7687;.6394,1.2223,1.4198;-1.9821,1.0803,1.2089;.7145,1.8798,-.0828;1.68,-1.9457,-.733;1.1243,-1.5118,-1.4064;3.0776,.1278,.1283;3.5482,-.1481,.923;-.3828,-1.9838,1.2345;-.667,-2.7168,1.7919;-.3744,.4765,2.2858;-.1546,.4838,3.2239;-.3636,-.4715,2.0013;-.1595,-.477,-2.315;-.955,-.8055,-1.8381;-.3421,-.604,-3.2518;-.1563,2.0228,-1.3203;.2083,2.6584,-1.9461;-.1372,1.146,-1.7761;2.5969,-.6855,-.1916; 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 1978 GEPOL Volume 1041.4526 GEPOL Surface-area 810.2815 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05391890 639.47416662 -1326.52808551 -2206.21147886 879.68339335 -0.13943234 -1369.64243368 682.58851478 2.00654187 45.000009145930 45.000009145930 90.000018291860 -45.130549780995 -4.030586528165 -49.161136309160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4395 -530.7501 -530.7147 -530.6011 -530.5788 -530.5745 -530.5740 -530.3970 -530.1539 -31.9468 -30.8938 -30.7738 -30.6454 -30.4628 -30.3281 -30.2928 -30.0204 -29.8616 -17.2235 -17.1315 -16.7882 -16.6382 -16.4381 -16.3110 -16.2183 -16.1265 -15.9768 -15.8424 -13.8713 -13.4816 -13.0717 -12.7812 -12.6884 -12.3931 -12.3329 -12.1755 -11.6742 -10.7195 -10.5965 -10.5436 -10.4956 -10.3488 -10.3134 -10.2590 -10.0661 2.5388 3.9237 4.0881 4.1933 4.8891 4.9692 5.8091 6.3016 6.9667 7.3887 7.8562 8.0957 8.8438 8.9115 8.9966 9.0206 9.3951 10.1493 10.3852 20.9730 21.4779 21.9883 22.4895 22.7790 23.2089 23.4851 23.6492 24.0334 24.5666 24.7887 24.9768 25.1376 25.6233 26.3352 26.5160 26.8644 27.0373 27.2208 27.9176 28.2501 28.4487 28.7675 28.9777 29.3838 29.9659 30.4258 30.7851 31.2776 31.4195 31.6577 32.2898 32.5075 32.7568 32.9478 33.3337 33.5645 33.7643 33.9590 35.2304 36.0550 36.8046 37.8605 38.5647 39.5562 39.6252 45.6911 46.7295 46.7548 47.3035 47.7958 47.8473 47.9051 47.9266 47.9744 48.0743 48.1496 48.1624 48.1959 48.2366 48.3550 48.3771 48.4838 48.5573 48.6059 48.6886 48.9798 49.3544 49.7680 49.7877 49.9704 51.4673 51.6633 52.2417 52.5704 53.2086 53.3352 53.5404 53.7400 54.1071 54.7126 66.0514 67.7429 68.7316 68.9935 69.1321 69.7009 69.9967 70.0437 72.4740 72.7317 72.9996 73.3553 73.8856 74.4083 74.8209 74.8981 75.5506 78.5040 79.1483 685.9314 689.7332 691.0807 691.7249 693.9788 695.0021 695.6326 695.8456 698.2273 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892946 0.474755 0.478302 0.506432 0.457939 0.478894 -0.899526 0.459281 -0.907945 0.507414 0.461957 0.507259 -0.926950 0.459241 -0.907042 0.475225 -0.889295 0.476787 -0.894893 0.482612 0.483788 -0.890332 0.480074 0.475868 -0.895689 0.480746 0.481188 0.476856 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 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 H 8.8929 0.5252 0.5217 0.4936 0.5421 0.5211 8.8995 0.5407 8.9079 0.4926 0.5380 0.4927 8.9269 0.5408 8.9070 0.5248 8.8893 0.5232 8.8949 0.5174 0.5162 8.8903 0.5199 0.5241 8.8957 0.5193 0.5188 0.5231 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 1.0000 -0.8929 0.4748 0.4783 0.5064 0.4579 0.4789 -0.8995 0.4593 -0.9079 0.5074 0.4620 0.5073 -0.9269 0.4592 -0.9070 0.4752 -0.8893 0.4768 -0.8949 0.4826 0.4838 -0.8903 0.4801 0.4759 -0.8957 0.4807 0.4812 0.4769 1.7030 0.7976 0.7574 0.7686 0.8091 0.7891 1.6536 0.7948 1.6755 0.7692 0.7983 0.7687 1.6272 0.8081 1.6612 0.7593 1.7066 0.7586 1.7045 0.7533 0.7881 1.7060 0.7879 0.7594 1.6957 0.7548 0.7911 0.8003 1.7030 0.7976 0.7574 0.7686 0.8091 0.7891 1.6536 0.7948 1.6755 0.7692 0.7982 0.7687 1.6272 0.8081 1.6612 0.7593 1.7066 0.7586 1.7045 0.7533 0.7881 1.7060 0.7879 0.7594 1.6957 0.7548 0.7911 0.8003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6291 0.7553 0.1396 0.1419 0.1666 0.5118 0.2544 0.7003 0.1090 0.6451 0.7357 0.7175 0.5534 0.5494 0.2131 0.2187 0.6954 0.1877 0.1140 0.7589 0.6112 0.7568 0.1607 0.7504 0.6230 0.6416 0.7576 0.1574 0.7525 0.6295 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011487426 -686.980619071474 -1.36616 0.27547 -1.09069 -1.24332 0.53902 -0.70430 0.15563 0.28965 0.44528 1.37256 3.48878 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1674,-1.2175,-.6598;-2.4232,-.3421,-.2795;-2.9855,-1.6578,-.9121;2.0358,1.0515,.5197;1.0613,-2.0991,.0011;-1.1009,-1.8478,.5817;-2.5474,1.2214,.4311;-1.9815,1.7213,-.1723;1.26,1.7092,.7695;.637,1.2272,1.4213;-1.9825,1.0807,1.2062;.7167,1.8782,-.0838;1.6795,-1.947,-.7356;1.1231,-1.513,-1.4083;3.0767,.1263,.1313;3.5475,-.152,.9251;-.3782,-1.9839,1.234;-.6622,-2.7163,1.7917;-.376,.478,2.2864;-.1568,.4859,3.2247;-.3599,-.4695,2.0015;-.1619,-.4758,-2.3167;-.9568,-.8053,-1.8398;-.3444,-.6037,-3.2535;-.1568,2.0235,-1.3191;.2077,2.6591,-1.9449;-.1382,1.1469,-1.7751;2.5983,-.6864,-.1928; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.3885376984 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 2.425e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.039 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1674,-1.2175,-.6598;-2.4232,-.3421,-.2795;-2.9855,-1.6578,-.9121;2.0358,1.0515,.5197;1.0613,-2.0991,.0011;-1.1009,-1.8478,.5817;-2.5474,1.2214,.4311;-1.9815,1.7213,-.1723;1.26,1.7092,.7695;.637,1.2272,1.4213;-1.9825,1.0807,1.2062;.7167,1.8782,-.0838;1.6795,-1.947,-.7356;1.1231,-1.513,-1.4083;3.0767,.1263,.1313;3.5475,-.152,.9251;-.3782,-1.9839,1.234;-.6622,-2.7163,1.7917;-.376,.478,2.2864;-.1568,.4859,3.2247;-.3599,-.4695,2.0015;-.1619,-.4758,-2.3167;-.9568,-.8053,-1.8398;-.3444,-.6037,-3.2535;-.1568,2.0235,-1.3191;.2077,2.6591,-1.9449;-.1382,1.1469,-1.7751;2.5983,-.6864,-.1928; 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 1978 GEPOL Volume 1041.4996 GEPOL Surface-area 810.3060 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05396364 639.38853770 -1326.44250134 -2206.03905268 879.59655134 -0.13944954 -1369.64485315 682.59088951 2.00653843 45.000007186113 45.000007186113 90.000014372226 -45.130536447018 -4.030518891383 -49.161055338402 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4388 -530.7504 -530.7119 -530.6165 -530.5858 -530.5755 -530.5702 -530.4033 -530.1508 -31.9493 -30.8966 -30.7751 -30.6443 -30.4655 -30.3320 -30.2959 -30.0227 -29.8617 -17.2247 -17.1335 -16.7901 -16.6384 -16.4388 -16.3101 -16.2192 -16.1275 -15.9772 -15.8406 -13.8719 -13.4816 -13.0735 -12.7833 -12.6890 -12.3945 -12.3358 -12.1767 -11.6771 -10.7210 -10.5997 -10.5445 -10.4973 -10.3521 -10.3158 -10.2613 -10.0634 2.5378 3.9227 4.0872 4.1927 4.8890 4.9684 5.8107 6.3017 6.9640 7.3892 7.8538 8.0957 8.8408 8.9096 8.9899 9.0135 9.3905 10.1439 10.3838 20.9675 21.4868 21.9879 22.4978 22.7745 23.2098 23.4888 23.6505 24.0344 24.5691 24.7915 24.9812 25.1376 25.6250 26.3369 26.5184 26.8663 27.0418 27.2248 27.9146 28.2548 28.4568 28.7689 28.9782 29.3786 29.9664 30.4230 30.7774 31.2815 31.4229 31.6545 32.2828 32.5032 32.7537 32.9406 33.3259 33.5559 33.7629 33.9543 35.2263 36.0512 36.8060 37.8607 38.5635 39.5568 39.6265 45.6899 46.7243 46.7528 47.2994 47.7951 47.8430 47.9058 47.9241 47.9733 48.0727 48.1468 48.1586 48.1959 48.2322 48.3535 48.3742 48.4830 48.5554 48.6035 48.6916 48.9770 49.3593 49.7671 49.7903 49.9716 51.4618 51.6668 52.2422 52.5759 53.2094 53.3378 53.5435 53.7432 54.1125 54.7122 66.0584 67.7385 68.7292 68.9885 69.1210 69.6998 69.9956 70.0374 72.4743 72.7276 72.9953 73.3494 73.8832 74.4013 74.8113 74.8755 75.5235 78.4924 79.1406 685.9261 689.7280 691.0743 691.7226 693.9760 694.9899 695.6217 695.8308 698.2280 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892961 0.474674 0.478226 0.506503 0.457955 0.478877 -0.899572 0.459264 -0.907760 0.507394 0.461868 0.507322 -0.927034 0.459026 -0.906862 0.475278 -0.889261 0.476775 -0.894687 0.482650 0.483666 -0.890249 0.479909 0.475850 -0.895545 0.480800 0.481174 0.476721 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 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 H 8.8930 0.5253 0.5218 0.4935 0.5420 0.5211 8.8996 0.5407 8.9078 0.4926 0.5381 0.4927 8.9270 0.5410 8.9069 0.5247 8.8893 0.5232 8.8947 0.5173 0.5163 8.8902 0.5201 0.5241 8.8955 0.5192 0.5188 0.5233 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 1.0000 -0.8930 0.4747 0.4782 0.5065 0.4580 0.4789 -0.8996 0.4593 -0.9078 0.5074 0.4619 0.5073 -0.9270 0.4590 -0.9069 0.4753 -0.8893 0.4768 -0.8947 0.4827 0.4837 -0.8902 0.4799 0.4759 -0.8955 0.4808 0.4812 0.4767 1.7028 0.7977 0.7575 0.7685 0.8092 0.7891 1.6535 0.7949 1.6757 0.7693 0.7983 0.7686 1.6270 0.8083 1.6614 0.7593 1.7067 0.7586 1.7048 0.7533 0.7882 1.7060 0.7880 0.7594 1.6960 0.7547 0.7912 0.8005 1.7028 0.7977 0.7575 0.7685 0.8092 0.7891 1.6535 0.7949 1.6757 0.7693 0.7983 0.7686 1.6270 0.8083 1.6614 0.7593 1.7067 0.7586 1.7048 0.7533 0.7882 1.7060 0.7880 0.7594 1.6960 0.7547 0.7912 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6293 0.7554 0.1394 0.1417 0.1664 0.5119 0.2542 0.7000 0.1093 0.6453 0.7356 0.7177 0.5537 0.5493 0.2130 0.2187 0.6959 0.1874 0.1137 0.7589 0.6117 0.7568 0.1603 0.7504 0.6235 0.6420 0.7576 0.1573 0.7524 0.6296 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011484345 -686.980682507967 -1.36234 0.27846 -1.08388 -1.24366 0.54281 -0.70085 0.15573 0.29181 0.44754 1.36612 3.47240 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1672,-1.2181,-.659;-2.4228,-.3423,-.2803;-2.9853,-1.6586,-.9102;2.0368,1.053,.5184;1.0607,-2.0985,-.0001;-1.0982,-1.8482,.5808;-2.5469,1.2218,.4294;-1.9809,1.7203,-.1748;1.2604,1.709,.7703;.6388,1.2247,1.4214;-1.9837,1.0823,1.2056;.7156,1.8793,-.0819;1.679,-1.949,-.7373;1.1248,-1.5128,-1.4101;3.0759,.124,.1325;3.5452,-.154,.9274;-.3765,-1.9826,1.2345;-.659,-2.7158,1.7908;-.3772,.4797,2.2869;-.1592,.4887,3.2255;-.3589,-.4679,2.003;-.1635,-.4751,-2.3184;-.9559,-.8078,-1.8396;-.3486,-.6014,-3.2549;-.1574,2.0229,-1.3181;.2056,2.6602,-1.9431;-.1349,1.1467,-1.7744;2.5974,-.6884,-.1923; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.3714649896 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 2.428e-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 0.014 sec Total time needed 0.021 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1672,-1.2181,-.659;-2.4228,-.3423,-.2803;-2.9853,-1.6586,-.9102;2.0368,1.053,.5184;1.0607,-2.0985,-.0001;-1.0982,-1.8482,.5808;-2.5469,1.2218,.4294;-1.9809,1.7203,-.1748;1.2604,1.709,.7703;.6388,1.2247,1.4214;-1.9837,1.0823,1.2056;.7156,1.8793,-.0819;1.679,-1.949,-.7373;1.1248,-1.5128,-1.4101;3.0759,.124,.1325;3.5452,-.154,.9274;-.3765,-1.9826,1.2345;-.659,-2.7158,1.7908;-.3772,.4797,2.2869;-.1592,.4887,3.2255;-.3589,-.4679,2.003;-.1635,-.4751,-2.3184;-.9559,-.8078,-1.8396;-.3486,-.6014,-3.2549;-.1574,2.0229,-1.3181;.2056,2.6602,-1.9431;-.1349,1.1467,-1.7744;2.5974,-.6884,-.1923; 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 1979 GEPOL Volume 1041.4805 GEPOL Surface-area 810.2490 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05395133 639.37146499 -1326.42541632 -2206.00128943 879.57587311 -0.13941395 -1369.64775785 682.59380652 2.00653411 45.000006098884 45.000006098884 90.000012197769 -45.130898581740 -4.030509762253 -49.161408343992 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4430 -530.7512 -530.7168 -530.6066 -530.5820 -530.5731 -530.5727 -530.3985 -530.1540 -31.9516 -30.8970 -30.7759 -30.6447 -30.4661 -30.3331 -30.2962 -30.0234 -29.8629 -17.2257 -17.1355 -16.7905 -16.6383 -16.4406 -16.3106 -16.2219 -16.1294 -15.9826 -15.8427 -13.8721 -13.4793 -13.0742 -12.7803 -12.6898 -12.3953 -12.3352 -12.1769 -11.6767 -10.7235 -10.6011 -10.5457 -10.4975 -10.3508 -10.3122 -10.2602 -10.0651 2.5388 3.9241 4.0878 4.1918 4.8910 4.9694 5.8132 6.3010 6.9620 7.3936 7.8567 8.0961 8.8402 8.9091 8.9889 9.0120 9.3900 10.1412 10.3793 20.9706 21.4825 21.9877 22.4969 22.7781 23.2159 23.4917 23.6511 24.0371 24.5687 24.7935 24.9820 25.1370 25.6255 26.3383 26.5214 26.8660 27.0443 27.2268 27.9111 28.2480 28.4568 28.7743 28.9766 29.3860 29.9510 30.4228 30.7744 31.2826 31.4206 31.6587 32.2886 32.5005 32.7530 32.9401 33.3262 33.5555 33.7544 33.9577 35.2257 36.0525 36.8053 37.8637 38.5641 39.5630 39.6253 45.6854 46.7239 46.7515 47.2969 47.7962 47.8427 47.9050 47.9228 47.9740 48.0721 48.1476 48.1630 48.1963 48.2295 48.3539 48.3723 48.4831 48.5544 48.6034 48.6882 48.9790 49.3559 49.7626 49.7875 49.9736 51.4613 51.6722 52.2511 52.5736 53.2115 53.3425 53.5442 53.7405 54.1139 54.7215 66.0632 67.7367 68.7275 68.9833 69.1141 69.7036 69.9993 70.0430 72.4706 72.7325 72.9955 73.3416 73.8819 74.4093 74.8252 74.8840 75.5090 78.4837 79.1315 685.9292 689.7196 691.0778 691.7231 693.9715 694.9862 695.6198 695.8237 698.2177 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892912 0.474595 0.478152 0.506538 0.458015 0.478837 -0.899650 0.459260 -0.907639 0.507389 0.461781 0.507364 -0.926978 0.458885 -0.906842 0.475318 -0.889144 0.476677 -0.894532 0.482663 0.483612 -0.890235 0.479764 0.475834 -0.895490 0.480853 0.481213 0.476672 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 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 H 8.8929 0.5254 0.5218 0.4935 0.5420 0.5212 8.8997 0.5407 8.9076 0.4926 0.5382 0.4926 8.9270 0.5411 8.9068 0.5247 8.8891 0.5233 8.8945 0.5173 0.5164 8.8902 0.5202 0.5242 8.8955 0.5191 0.5188 0.5233 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 1.0000 -0.8929 0.4746 0.4782 0.5065 0.4580 0.4788 -0.8997 0.4593 -0.9076 0.5074 0.4618 0.5074 -0.9270 0.4589 -0.9068 0.4753 -0.8891 0.4767 -0.8945 0.4827 0.4836 -0.8902 0.4798 0.4758 -0.8955 0.4809 0.4812 0.4767 1.7028 0.7978 0.7576 0.7685 0.8091 0.7891 1.6533 0.7950 1.6760 0.7693 0.7983 0.7686 1.6270 0.8084 1.6614 0.7593 1.7068 0.7586 1.7050 0.7533 0.7883 1.7058 0.7882 0.7594 1.6963 0.7547 0.7911 0.8006 1.7028 0.7978 0.7576 0.7685 0.8091 0.7891 1.6533 0.7950 1.6760 0.7693 0.7983 0.7686 1.6270 0.8084 1.6614 0.7593 1.7068 0.7586 1.7050 0.7533 0.7883 1.7058 0.7882 0.7594 1.6963 0.7547 0.7911 0.8006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6294 0.7555 0.1393 0.1415 0.1664 0.5121 0.2540 0.6997 0.1095 0.6454 0.7353 0.7178 0.5537 0.5493 0.2129 0.2186 0.6963 0.1872 0.1134 0.7588 0.6119 0.7569 0.1599 0.7504 0.6239 0.6423 0.7577 0.1572 0.7524 0.6296 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011483830 -686.980674988052 -1.35704 0.28047 -1.07657 -1.23924 0.54508 -0.69416 0.15664 0.29335 0.44998 1.35770 3.45099 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1668,-1.2183,-.6593;-2.4233,-.3434,-.2793;-2.9847,-1.6606,-.9083;2.0361,1.0505,.5196;1.0607,-2.0988,-.0012;-1.098,-1.8475,.5814;-2.5469,1.222,.4282;-1.9806,1.7196,-.1765;1.2613,1.7088,.7705;.6384,1.2273,1.4227;-1.9845,1.0833,1.2052;.7166,1.8793,-.0816;1.6794,-1.9496,-.7381;1.1257,-1.5143,-1.4118;3.0761,.1228,.1333;3.5436,-.1561,.9289;-.3751,-1.9815,1.2338;-.6555,-2.7157,1.7902;-.3775,.4807,2.2873;-.1599,.4897,3.226;-.3597,-.4668,2.0036;-.1634,-.4751,-2.319;-.9564,-.8063,-1.8402;-.3494,-.5995,-3.2555;-.1564,2.0228,-1.3174;.2056,2.6602,-1.943;-.1385,1.1472,-1.7752;2.5968,-.6887,-.1923; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.3514109520 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 2.426e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1668,-1.2183,-.6593;-2.4233,-.3434,-.2793;-2.9847,-1.6606,-.9083;2.0361,1.0505,.5196;1.0607,-2.0988,-.0012;-1.098,-1.8475,.5814;-2.5469,1.222,.4282;-1.9806,1.7196,-.1765;1.2613,1.7088,.7705;.6384,1.2273,1.4227;-1.9845,1.0833,1.2052;.7166,1.8793,-.0816;1.6794,-1.9496,-.7381;1.1257,-1.5143,-1.4118;3.0761,.1228,.1333;3.5436,-.1561,.9289;-.3751,-1.9815,1.2338;-.6555,-2.7157,1.7902;-.3775,.4807,2.2873;-.1599,.4897,3.226;-.3597,-.4668,2.0036;-.1634,-.4751,-2.319;-.9564,-.8063,-1.8402;-.3494,-.5995,-3.2555;-.1564,2.0228,-1.3174;.2056,2.6602,-1.943;-.1385,1.1472,-1.7752;2.5968,-.6887,-.1923; 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 1977 GEPOL Volume 1041.4778 GEPOL Surface-area 810.2530 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05387715 639.35141095 -1326.40528810 -2205.96496151 879.55967341 -0.13941896 -1369.64663876 682.59276162 2.00653554 45.000005771651 45.000005771651 90.000011543303 -45.131026232711 -4.030500115363 -49.161526348075 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4400 -530.7518 -530.7141 -530.6033 -530.5769 -530.5714 -530.5708 -530.3951 -530.1535 -31.9508 -30.8947 -30.7749 -30.6449 -30.4640 -30.3314 -30.2950 -30.0220 -29.8623 -17.2255 -17.1354 -16.7887 -16.6384 -16.4394 -16.3104 -16.2209 -16.1273 -15.9824 -15.8445 -13.8712 -13.4770 -13.0717 -12.7793 -12.6880 -12.3944 -12.3347 -12.1747 -11.6753 -10.7217 -10.5992 -10.5447 -10.4962 -10.3500 -10.3133 -10.2585 -10.0653 2.5392 3.9237 4.0880 4.1926 4.8912 4.9695 5.8129 6.3018 6.9619 7.3912 7.8570 8.0953 8.8398 8.9075 8.9896 9.0131 9.3906 10.1406 10.3823 20.9667 21.4854 21.9878 22.5013 22.7792 23.2207 23.4913 23.6507 24.0349 24.5703 24.7961 24.9842 25.1346 25.6252 26.3370 26.5200 26.8656 27.0429 27.2257 27.9086 28.2487 28.4554 28.7750 28.9737 29.3815 29.9609 30.4224 30.7735 31.2838 31.4154 31.6610 32.2853 32.5001 32.7502 32.9389 33.3285 33.5593 33.7561 33.9584 35.2308 36.0537 36.8025 37.8636 38.5652 39.5593 39.6231 45.6915 46.7243 46.7507 47.2977 47.7953 47.8456 47.9059 47.9228 47.9750 48.0725 48.1479 48.1635 48.1972 48.2301 48.3548 48.3747 48.4831 48.5565 48.6035 48.6879 48.9804 49.3590 49.7659 49.7894 49.9750 51.4615 51.6742 52.2502 52.5730 53.2122 53.3412 53.5467 53.7418 54.1123 54.7172 66.0576 67.7338 68.7271 68.9834 69.1105 69.6981 69.9961 70.0424 72.4712 72.7339 72.9943 73.3464 73.8777 74.4068 74.8160 74.8765 75.5186 78.4827 79.1379 685.9307 689.7208 691.0776 691.7215 693.9714 694.9822 695.6206 695.8249 698.2205 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892842 0.474562 0.478107 0.506561 0.458014 0.478797 -0.899671 0.459268 -0.907599 0.507378 0.461757 0.507401 -0.926939 0.458821 -0.906820 0.475315 -0.889059 0.476659 -0.894452 0.482670 0.483553 -0.890246 0.479710 0.475779 -0.895449 0.480891 0.481200 0.476636 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 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 H 8.8928 0.5254 0.5219 0.4934 0.5420 0.5212 8.8997 0.5407 8.9076 0.4926 0.5382 0.4926 8.9269 0.5412 8.9068 0.5247 8.8891 0.5233 8.8945 0.5173 0.5164 8.8902 0.5203 0.5242 8.8954 0.5191 0.5188 0.5234 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 1.0000 -0.8928 0.4746 0.4781 0.5066 0.4580 0.4788 -0.8997 0.4593 -0.9076 0.5074 0.4618 0.5074 -0.9269 0.4588 -0.9068 0.4753 -0.8891 0.4767 -0.8945 0.4827 0.4836 -0.8902 0.4797 0.4758 -0.8954 0.4809 0.4812 0.4766 1.7028 0.7978 0.7576 0.7685 0.8092 0.7891 1.6532 0.7950 1.6760 0.7693 0.7983 0.7686 1.6270 0.8084 1.6614 0.7593 1.7069 0.7586 1.7050 0.7533 0.7883 1.7057 0.7882 0.7595 1.6963 0.7546 0.7911 0.8006 1.7028 0.7978 0.7576 0.7685 0.8092 0.7891 1.6532 0.7950 1.6760 0.7693 0.7983 0.7686 1.6270 0.8084 1.6614 0.7593 1.7069 0.7586 1.7050 0.7533 0.7883 1.7057 0.7882 0.7595 1.6963 0.7546 0.7911 0.8006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6296 0.7555 0.1393 0.1415 0.1663 0.5121 0.2540 0.6995 0.1098 0.6455 0.7352 0.7179 0.5538 0.5493 0.2129 0.2185 0.6965 0.1872 0.1132 0.7588 0.6120 0.7569 0.1597 0.7504 0.6242 0.6424 0.7577 0.1572 0.7523 0.6297 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011482209 -686.980609752880 -1.36803 0.28018 -1.08785 -1.23949 0.54575 -0.69375 0.16028 0.29452 0.45480 1.36805 3.47730 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1665,-1.2197,-.658;-2.4225,-.3433,-.2807;-2.9847,-1.662,-.9064;2.0361,1.0503,.5206;1.061,-2.1002,-.003;-1.0959,-1.8463,.5826;-2.5472,1.2229,.4261;-1.9799,1.7199,-.1783;1.2615,1.7089,.7708;.6383,1.228,1.4231;-1.9852,1.0836,1.2034;.7171,1.8786,-.0816;1.6793,-1.9505,-.7402;1.1252,-1.515,-1.4132;3.0757,.121,.1357;3.5416,-.1596,.9316;-.3716,-1.9807,1.2334;-.6511,-2.7156,1.79;-.3785,.4823,2.288;-.1612,.4919,3.2267;-.3597,-.4653,2.0047;-.165,-.4743,-2.3203;-.9576,-.8058,-1.8412;-.3517,-.5981,-3.2567;-.1573,2.0225,-1.3165;.2037,2.6611,-1.9413;-.1371,1.1473,-1.7748;2.597,-.6898,-.1923; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.3081629216 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 2.428e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.033 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1665,-1.2197,-.658;-2.4225,-.3433,-.2807;-2.9847,-1.662,-.9064;2.0361,1.0503,.5206;1.061,-2.1002,-.003;-1.0959,-1.8463,.5826;-2.5472,1.2229,.4261;-1.9799,1.7199,-.1783;1.2615,1.7089,.7708;.6383,1.228,1.4231;-1.9852,1.0836,1.2034;.7171,1.8786,-.0816;1.6793,-1.9505,-.7402;1.1252,-1.515,-1.4132;3.0757,.121,.1357;3.5416,-.1596,.9316;-.3716,-1.9807,1.2334;-.6511,-2.7156,1.79;-.3785,.4823,2.288;-.1612,.4919,3.2267;-.3597,-.4653,2.0047;-.165,-.4743,-2.3203;-.9576,-.8058,-1.8412;-.3517,-.5981,-3.2567;-.1573,2.0225,-1.3165;.2037,2.6611,-1.9413;-.1371,1.1473,-1.7748;2.597,-.6898,-.1923; 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 1977 GEPOL Volume 1041.5170 GEPOL Surface-area 810.2372 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05391587 639.30816292 -1326.36207879 -2205.87884677 879.51676797 -0.13944986 -1369.64545493 682.59153906 2.00653740 45.000003615597 45.000003615597 90.000007231194 -45.130750422720 -4.030451799250 -49.161202221970 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4450 -530.7513 -530.7176 -530.6045 -530.5794 -530.5750 -530.5737 -530.3946 -530.1506 -31.9533 -30.8935 -30.7755 -30.6458 -30.4631 -30.3311 -30.2958 -30.0220 -29.8619 -17.2275 -17.1371 -16.7878 -16.6383 -16.4393 -16.3107 -16.2201 -16.1251 -15.9803 -15.8435 -13.8714 -13.4764 -13.0713 -12.7790 -12.6896 -12.3959 -12.3357 -12.1753 -11.6765 -10.7231 -10.6001 -10.5464 -10.4958 -10.3504 -10.3142 -10.2578 -10.0644 2.5384 3.9229 4.0874 4.1919 4.8904 4.9685 5.8141 6.3015 6.9597 7.3913 7.8560 8.0948 8.8360 8.9068 8.9869 9.0088 9.3869 10.1368 10.3792 20.9646 21.4878 21.9882 22.5039 22.7776 23.2223 23.4927 23.6512 24.0376 24.5703 24.7976 24.9861 25.1326 25.6262 26.3374 26.5210 26.8648 27.0434 27.2247 27.9077 28.2487 28.4605 28.7777 28.9724 29.3815 29.9631 30.4201 30.7699 31.2841 31.4152 31.6601 32.2839 32.4962 32.7458 32.9369 33.3258 33.5598 33.7492 33.9560 35.2274 36.0523 36.8051 37.8633 38.5661 39.5586 39.6213 45.6876 46.7227 46.7485 47.2968 47.7956 47.8451 47.9045 47.9218 47.9744 48.0720 48.1479 48.1627 48.1980 48.2292 48.3563 48.3739 48.4822 48.5557 48.6042 48.6893 48.9811 49.3579 49.7630 49.7874 49.9772 51.4626 51.6793 52.2545 52.5746 53.2120 53.3423 53.5451 53.7419 54.1134 54.7169 66.0603 67.7311 68.7225 68.9786 69.1039 69.6948 69.9936 70.0338 72.4699 72.7294 72.9889 73.3397 73.8725 74.3939 74.8107 74.8583 75.5084 78.4775 79.1271 685.9272 689.7149 691.0753 691.7248 693.9674 694.9751 695.6165 695.8181 698.2135 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892851 0.474531 0.478105 0.506586 0.458006 0.478768 -0.899758 0.459259 -0.907532 0.507376 0.461709 0.507446 -0.926935 0.458759 -0.906801 0.475337 -0.889058 0.476673 -0.894351 0.482671 0.483501 -0.890219 0.479649 0.475766 -0.895405 0.480924 0.481238 0.476606 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 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 H 8.8929 0.5255 0.5219 0.4934 0.5420 0.5212 8.8998 0.5407 8.9075 0.4926 0.5383 0.4926 8.9269 0.5412 8.9068 0.5247 8.8891 0.5233 8.8944 0.5173 0.5165 8.8902 0.5204 0.5242 8.8954 0.5191 0.5188 0.5234 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 1.0000 -0.8929 0.4745 0.4781 0.5066 0.4580 0.4788 -0.8998 0.4593 -0.9075 0.5074 0.4617 0.5074 -0.9269 0.4588 -0.9068 0.4753 -0.8891 0.4767 -0.8944 0.4827 0.4835 -0.8902 0.4796 0.4758 -0.8954 0.4809 0.4812 0.4766 1.7028 0.7978 0.7576 0.7685 0.8093 0.7892 1.6531 0.7951 1.6761 0.7694 0.7984 0.7685 1.6270 0.8084 1.6615 0.7592 1.7070 0.7586 1.7051 0.7533 0.7883 1.7056 0.7883 0.7595 1.6965 0.7546 0.7911 0.8007 1.7028 0.7978 0.7576 0.7685 0.8093 0.7892 1.6531 0.7951 1.6761 0.7694 0.7984 0.7685 1.6270 0.8084 1.6615 0.7592 1.7070 0.7586 1.7051 0.7533 0.7883 1.7056 0.7883 0.7595 1.6965 0.7546 0.7911 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6296 0.7555 0.1393 0.1414 0.1662 0.5122 0.2539 0.6993 0.1100 0.6455 0.7350 0.7181 0.5539 0.5493 0.2129 0.2185 0.6968 0.1871 0.1129 0.7588 0.6121 0.7569 0.1595 0.7504 0.6244 0.6426 0.7577 0.1572 0.7523 0.6296 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011480880 -686.980647131788 -1.36722 0.28154 -1.08568 -1.23864 0.54699 -0.69165 0.16106 0.29520 0.45626 1.36574 3.47144 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1658,-1.2209,-.6568;-2.4219,-.3448,-.2792;-2.9841,-1.6636,-.9042;2.0358,1.0488,.5222;1.0605,-2.1001,-.0053;-1.092,-1.8462,.5819;-2.5473,1.2237,.4232;-1.979,1.7192,-.1816;1.2619,1.7085,.7715;.638,1.2291,1.424;-1.9863,1.0859,1.2014;.718,1.8779,-.0813;1.6791,-1.9524,-.7427;1.126,-1.5156,-1.4157;3.0747,.1181,.1381;3.5395,-.1634,.9342;-.3681,-1.9792,1.2335;-.6462,-2.7151,1.7892;-.3803,.4845,2.2888;-.1639,.495,3.2277;-.3584,-.463,2.0058;-.1668,-.4726,-2.3219;-.9577,-.8067,-1.8419;-.355,-.5954,-3.2582;-.1578,2.0229,-1.315;.2025,2.6617,-1.94;-.1388,1.1479,-1.7739;2.5968,-.6924,-.1915; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.2762788428 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 2.429e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1658,-1.2209,-.6568;-2.4219,-.3448,-.2792;-2.9841,-1.6636,-.9042;2.0358,1.0488,.5222;1.0605,-2.1001,-.0053;-1.092,-1.8462,.5819;-2.5473,1.2237,.4232;-1.979,1.7192,-.1816;1.2619,1.7085,.7715;.638,1.2291,1.424;-1.9863,1.0859,1.2014;.718,1.8779,-.0813;1.6791,-1.9524,-.7427;1.126,-1.5156,-1.4157;3.0747,.1181,.1381;3.5395,-.1634,.9342;-.3681,-1.9792,1.2335;-.6462,-2.7151,1.7892;-.3803,.4845,2.2888;-.1639,.495,3.2277;-.3584,-.463,2.0058;-.1668,-.4726,-2.3219;-.9577,-.8067,-1.8419;-.355,-.5954,-3.2582;-.1578,2.0229,-1.315;.2025,2.6617,-1.94;-.1388,1.1479,-1.7739;2.5968,-.6924,-.1915; 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 1975 GEPOL Volume 1041.5398 GEPOL Surface-area 810.2151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05391411 639.27627884 -1326.33019295 -2205.81242163 879.48222868 -0.13947890 -1369.64515652 682.59124241 2.00653784 45.000002308812 45.000002308812 90.000004617623 -45.130688329085 -4.030418559971 -49.161106889056 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4448 -530.7526 -530.7183 -530.6089 -530.5794 -530.5716 -530.5706 -530.3953 -530.1523 -31.9543 -30.8933 -30.7757 -30.6458 -30.4630 -30.3319 -30.2961 -30.0222 -29.8627 -17.2283 -17.1374 -16.7874 -16.6380 -16.4400 -16.3090 -16.2211 -16.1248 -15.9799 -15.8430 -13.8717 -13.4748 -13.0722 -12.7784 -12.6899 -12.3962 -12.3358 -12.1769 -11.6776 -10.7242 -10.6012 -10.5460 -10.4968 -10.3505 -10.3130 -10.2577 -10.0650 2.5380 3.9226 4.0867 4.1917 4.8906 4.9680 5.8162 6.3004 6.9582 7.3929 7.8559 8.0934 8.8344 8.9049 8.9838 9.0072 9.3840 10.1340 10.3780 20.9624 21.4907 21.9897 22.5076 22.7762 23.2240 23.4952 23.6508 24.0407 24.5695 24.8007 24.9877 25.1305 25.6274 26.3398 26.5230 26.8651 27.0448 27.2258 27.9056 28.2488 28.4635 28.7848 28.9708 29.3827 29.9557 30.4178 30.7631 31.2835 31.4152 31.6628 32.2836 32.4915 32.7454 32.9324 33.3253 33.5592 33.7496 33.9584 35.2278 36.0530 36.8058 37.8651 38.5679 39.5560 39.6237 45.6870 46.7217 46.7476 47.2946 47.7955 47.8440 47.9042 47.9193 47.9746 48.0721 48.1469 48.1639 48.1991 48.2277 48.3571 48.3726 48.4819 48.5551 48.6047 48.6888 48.9814 49.3583 49.7613 49.7868 49.9819 51.4597 51.6844 52.2582 52.5731 53.2139 53.3445 53.5460 53.7413 54.1153 54.7215 66.0625 67.7295 68.7166 68.9769 69.0983 69.6921 69.9915 70.0318 72.4695 72.7243 72.9823 73.3322 73.8608 74.3964 74.8123 74.8563 75.4983 78.4725 79.1198 685.9257 689.7123 691.0759 691.7224 693.9665 694.9703 695.6114 695.8132 698.2116 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892866 0.474475 0.478089 0.506618 0.458048 0.478777 -0.899864 0.459268 -0.907436 0.507349 0.461662 0.507476 -0.926884 0.458655 -0.906751 0.475334 -0.889054 0.476678 -0.894257 0.482674 0.483459 -0.890203 0.479562 0.475745 -0.895357 0.480972 0.481278 0.476554 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 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 H 8.8929 0.5255 0.5219 0.4934 0.5420 0.5212 8.8999 0.5407 8.9074 0.4927 0.5383 0.4925 8.9269 0.5413 8.9068 0.5247 8.8891 0.5233 8.8943 0.5173 0.5165 8.8902 0.5204 0.5243 8.8954 0.5190 0.5187 0.5234 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 1.0000 -0.8929 0.4745 0.4781 0.5066 0.4580 0.4788 -0.8999 0.4593 -0.9074 0.5073 0.4617 0.5075 -0.9269 0.4587 -0.9068 0.4753 -0.8891 0.4767 -0.8943 0.4827 0.4835 -0.8902 0.4796 0.4757 -0.8954 0.4810 0.4813 0.4766 1.7027 0.7979 0.7576 0.7685 0.8093 0.7892 1.6530 0.7952 1.6763 0.7694 0.7984 0.7684 1.6270 0.8085 1.6615 0.7592 1.7070 0.7586 1.7052 0.7533 0.7884 1.7055 0.7884 0.7595 1.6968 0.7546 0.7911 0.8007 1.7027 0.7979 0.7576 0.7685 0.8093 0.7892 1.6530 0.7952 1.6763 0.7694 0.7984 0.7684 1.6270 0.8085 1.6615 0.7592 1.7070 0.7586 1.7052 0.7533 0.7884 1.7055 0.7884 0.7595 1.6968 0.7546 0.7911 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6297 0.7555 0.1392 0.1412 0.1662 0.5123 0.2538 0.6991 0.1103 0.6455 0.7347 0.7182 0.5540 0.5493 0.2128 0.2185 0.6973 0.1871 0.1125 0.7588 0.6123 0.7569 0.1592 0.7504 0.6247 0.6428 0.7578 0.1573 0.7523 0.6295 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011480126 -686.980645953636 -1.36573 0.28292 -1.08281 -1.23963 0.54813 -0.69150 0.16269 0.29635 0.45905 1.36432 3.46784 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1653,-1.2208,-.6566;-2.4219,-.3444,-.2802;-2.9832,-1.6642,-.9036;2.0354,1.0481,.5219;1.0608,-2.0999,-.0053;-1.0929,-1.8455,.5827;-2.547,1.2233,.4231;-1.9791,1.7191,-.1817;1.262,1.7082,.7717;.6381,1.2289,1.4243;-1.9864,1.0859,1.2015;.7175,1.8784,-.0807;1.6795,-1.9523,-.7427;1.1266,-1.5163,-1.4162;3.0747,.1179,.1378;3.5387,-.1639,.9343;-.3682,-1.9786,1.2333;-.6453,-2.7145,1.7891;-.3803,.4846,2.2887;-.1641,.4949,3.2277;-.3589,-.4629,2.0056;-.1665,-.4728,-2.3216;-.9578,-.8058,-1.8416;-.3552,-.5946,-3.2579;-.1576,2.0223,-1.315;.2019,2.6617,-1.94;-.1382,1.1474,-1.774;2.5964,-.6924,-.1923; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.3323442928 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 2.428e-02 Time for diagonalization 0.005 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 0.015 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1653,-1.2208,-.6566;-2.4219,-.3444,-.2802;-2.9832,-1.6642,-.9036;2.0354,1.0481,.5219;1.0608,-2.0999,-.0053;-1.0929,-1.8455,.5827;-2.547,1.2233,.4231;-1.9791,1.7191,-.1817;1.262,1.7082,.7717;.6381,1.2289,1.4243;-1.9864,1.0859,1.2015;.7175,1.8784,-.0807;1.6795,-1.9523,-.7427;1.1266,-1.5163,-1.4162;3.0747,.1179,.1378;3.5387,-.1639,.9343;-.3682,-1.9786,1.2333;-.6453,-2.7145,1.7891;-.3803,.4846,2.2887;-.1641,.4949,3.2277;-.3589,-.4629,2.0056;-.1665,-.4728,-2.3216;-.9578,-.8058,-1.8416;-.3552,-.5946,-3.2579;-.1576,2.0223,-1.315;.2019,2.6617,-1.94;-.1382,1.1474,-1.774;2.5964,-.6924,-.1923; 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 1975 GEPOL Volume 1041.4351 GEPOL Surface-area 810.0926 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05393716 639.33234429 -1326.38628146 -2205.92537019 879.53908874 -0.13944677 -1369.64711558 682.59317842 2.00653502 45.000002045772 45.000002045772 90.000004091545 -45.130893406586 -4.030463058730 -49.161356465316 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4431 -530.7529 -530.7152 -530.6071 -530.5807 -530.5729 -530.5700 -530.3958 -530.1545 -31.9533 -30.8948 -30.7758 -30.6451 -30.4639 -30.3323 -30.2960 -30.0224 -29.8634 -17.2277 -17.1371 -16.7891 -16.6386 -16.4402 -16.3081 -16.2217 -16.1263 -15.9823 -15.8451 -13.8716 -13.4753 -13.0719 -12.7788 -12.6896 -12.3964 -12.3356 -12.1761 -11.6771 -10.7235 -10.6003 -10.5456 -10.4968 -10.3505 -10.3143 -10.2580 -10.0657 2.5390 3.9234 4.0878 4.1923 4.8916 4.9690 5.8163 6.3011 6.9587 7.3934 7.8578 8.0941 8.8364 8.9054 8.9867 9.0090 9.3864 10.1352 10.3805 20.9614 21.4885 21.9889 22.5072 22.7772 23.2254 23.4932 23.6497 24.0393 24.5698 24.7993 24.9867 25.1295 25.6261 26.3388 26.5208 26.8632 27.0447 27.2256 27.9063 28.2485 28.4624 28.7848 28.9704 29.3831 29.9598 30.4170 30.7663 31.2869 31.4144 31.6640 32.2840 32.4945 32.7446 32.9339 33.3273 33.5628 33.7469 33.9604 35.2327 36.0537 36.8028 37.8635 38.5698 39.5559 39.6218 45.6894 46.7227 46.7481 47.2948 47.7957 47.8442 47.9043 47.9199 47.9750 48.0731 48.1474 48.1634 48.1972 48.2278 48.3559 48.3730 48.4832 48.5554 48.6035 48.6873 48.9810 49.3588 49.7630 49.7878 49.9803 51.4598 51.6825 52.2598 52.5714 53.2124 53.3443 53.5460 53.7397 54.1135 54.7167 66.0627 67.7282 68.7210 68.9793 69.0987 69.6953 69.9970 70.0363 72.4715 72.7308 72.9875 73.3410 73.8635 74.4004 74.8148 74.8596 75.5101 78.4744 79.1257 685.9273 689.7131 691.0768 691.7251 693.9665 694.9742 695.6161 695.8170 698.2137 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892828 0.474487 0.478075 0.506615 0.458085 0.478807 -0.899896 0.459301 -0.907447 0.507339 0.461642 0.507474 -0.926813 0.458620 -0.906779 0.475311 -0.889056 0.476638 -0.894209 0.482686 0.483418 -0.890191 0.479541 0.475740 -0.895382 0.480976 0.481291 0.476554 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 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 H 8.8928 0.5255 0.5219 0.4934 0.5419 0.5212 8.8999 0.5407 8.9074 0.4927 0.5384 0.4925 8.9268 0.5414 8.9068 0.5247 8.8891 0.5234 8.8942 0.5173 0.5166 8.8902 0.5205 0.5243 8.8954 0.5190 0.5187 0.5234 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 1.0000 -0.8928 0.4745 0.4781 0.5066 0.4581 0.4788 -0.8999 0.4593 -0.9074 0.5073 0.4616 0.5075 -0.9268 0.4586 -0.9068 0.4753 -0.8891 0.4766 -0.8942 0.4827 0.4834 -0.8902 0.4795 0.4757 -0.8954 0.4810 0.4813 0.4766 1.7028 0.7979 0.7576 0.7685 0.8092 0.7891 1.6530 0.7952 1.6763 0.7694 0.7984 0.7685 1.6272 0.8085 1.6615 0.7593 1.7070 0.7587 1.7053 0.7533 0.7884 1.7055 0.7884 0.7595 1.6968 0.7546 0.7911 0.8007 1.7028 0.7979 0.7576 0.7685 0.8092 0.7891 1.6530 0.7952 1.6763 0.7694 0.7984 0.7685 1.6272 0.8085 1.6615 0.7593 1.7070 0.7587 1.7053 0.7533 0.7884 1.7055 0.7884 0.7595 1.6968 0.7546 0.7911 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6297 0.7556 0.1393 0.1412 0.1662 0.5123 0.2538 0.6989 0.1104 0.6454 0.7346 0.7183 0.5539 0.5493 0.2129 0.2185 0.6974 0.1872 0.1124 0.7589 0.6122 0.7570 0.1592 0.7504 0.6248 0.6428 0.7578 0.1574 0.7523 0.6294 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011481710 -686.980658780287 -1.36966 0.28236 -1.08730 -1.23754 0.54793 -0.68962 0.16230 0.29623 0.45853 1.36676 3.47404 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1653,-1.2208,-.6566;-2.4219,-.3444,-.2802;-2.9832,-1.6642,-.9036;2.0354,1.0481,.5219;1.0608,-2.0999,-.0053;-1.0929,-1.8455,.5827;-2.547,1.2233,.4231;-1.9791,1.7191,-.1817;1.262,1.7082,.7717;.6381,1.2289,1.4243;-1.9864,1.0859,1.2015;.7175,1.8784,-.0807;1.6795,-1.9523,-.7427;1.1266,-1.5163,-1.4162;3.0747,.1179,.1378;3.5387,-.1639,.9343;-.3682,-1.9786,1.2333;-.6453,-2.7145,1.7891;-.3803,.4846,2.2887;-.1641,.4949,3.2277;-.3589,-.4629,2.0056;-.1665,-.4728,-2.3216;-.9578,-.8058,-1.8416;-.3552,-.5946,-3.2579;-.1576,2.0223,-1.315;.2019,2.6617,-1.94;-.1382,1.1474,-1.774;2.5964,-.6924,-.1923; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 639.3323442928 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 2.428e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1653,-1.2208,-.6566;-2.4219,-.3444,-.2802;-2.9832,-1.6642,-.9036;2.0354,1.0481,.5219;1.0608,-2.0999,-.0053;-1.0929,-1.8455,.5827;-2.547,1.2233,.4231;-1.9791,1.7191,-.1817;1.262,1.7082,.7717;.6381,1.2289,1.4243;-1.9864,1.0859,1.2015;.7175,1.8784,-.0807;1.6795,-1.9523,-.7427;1.1266,-1.5163,-1.4162;3.0747,.1179,.1378;3.5387,-.1639,.9343;-.3682,-1.9786,1.2333;-.6453,-2.7145,1.7891;-.3803,.4846,2.2887;-.1641,.4949,3.2277;-.3589,-.4629,2.0056;-.1665,-.4728,-2.3216;-.9578,-.8058,-1.8416;-.3552,-.5946,-3.2579;-.1576,2.0223,-1.315;.2019,2.6617,-1.94;-.1382,1.1474,-1.774;2.5964,-.6924,-.1923; 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 1975 GEPOL Volume 1041.4351 GEPOL Surface-area 810.0926 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05391636 639.33234429 -1326.38626065 -2205.92507680 879.53881615 -0.13944818 -1369.64670495 682.59278860 2.00653556 45.000002054020 45.000002054020 90.000004108040 -45.130934580992 -4.030464909972 -49.161399490964 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4443 -530.7523 -530.7179 -530.6052 -530.5781 -530.5721 -530.5712 -530.3929 -530.1519 -31.9537 -30.8942 -30.7758 -30.6454 -30.4633 -30.3319 -30.2958 -30.0219 -29.8628 -17.2280 -17.1374 -16.7887 -16.6386 -16.4402 -16.3085 -16.2214 -16.1257 -15.9815 -15.8446 -13.8717 -13.4749 -13.0717 -12.7783 -12.6895 -12.3963 -12.3356 -12.1756 -11.6767 -10.7237 -10.6004 -10.5459 -10.4962 -10.3501 -10.3138 -10.2571 -10.0651 2.5391 3.9235 4.0879 4.1923 4.8918 4.9692 5.8165 6.3012 6.9586 7.3936 7.8581 8.0944 8.8365 8.9056 8.9869 9.0092 9.3867 10.1351 10.3802 20.9612 21.4885 21.9888 22.5072 22.7774 23.2257 23.4934 23.6497 24.0393 24.5700 24.7994 24.9870 25.1296 25.6262 26.3388 26.5210 26.8635 27.0447 27.2258 27.9062 28.2486 28.4626 28.7849 28.9706 29.3833 29.9601 30.4175 30.7668 31.2874 31.4146 31.6643 32.2840 32.4950 32.7447 32.9337 33.3275 33.5629 33.7471 33.9603 35.2327 36.0542 36.8032 37.8641 38.5700 39.5560 39.6217 45.6897 46.7224 46.7479 47.2950 47.7958 47.8448 47.9044 47.9200 47.9751 48.0728 48.1475 48.1639 48.1977 48.2278 48.3565 48.3733 48.4832 48.5558 48.6041 48.6878 48.9814 49.3589 49.7627 49.7879 49.9807 51.4599 51.6828 52.2597 52.5718 53.2126 53.3443 53.5461 53.7401 54.1136 54.7171 66.0634 67.7285 68.7215 68.9793 69.0987 69.6955 69.9971 70.0369 72.4717 72.7313 72.9877 73.3414 73.8638 74.4007 74.8149 74.8598 75.5098 78.4741 79.1254 685.9287 689.7128 691.0772 691.7269 693.9681 694.9743 695.6176 695.8171 698.2126 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.892817 0.474490 0.478069 0.506613 0.458080 0.478804 -0.899900 0.459303 -0.907452 0.507344 0.461631 0.507483 -0.926791 0.458617 -0.906801 0.475302 -0.889041 0.476631 -0.894198 0.482689 0.483409 -0.890186 0.479535 0.475731 -0.895413 0.480989 0.481301 0.476578 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 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 H 8.8928 0.5255 0.5219 0.4934 0.5419 0.5212 8.8999 0.5407 8.9075 0.4927 0.5384 0.4925 8.9268 0.5414 8.9068 0.5247 8.8890 0.5234 8.8942 0.5173 0.5166 8.8902 0.5205 0.5243 8.8954 0.5190 0.5187 0.5234 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 1.0000 -0.8928 0.4745 0.4781 0.5066 0.4581 0.4788 -0.8999 0.4593 -0.9075 0.5073 0.4616 0.5075 -0.9268 0.4586 -0.9068 0.4753 -0.8890 0.4766 -0.8942 0.4827 0.4834 -0.8902 0.4795 0.4757 -0.8954 0.4810 0.4813 0.4766 1.7028 0.7979 0.7576 0.7685 0.8093 0.7891 1.6530 0.7953 1.6762 0.7694 0.7984 0.7684 1.6272 0.8085 1.6614 0.7593 1.7070 0.7587 1.7053 0.7533 0.7884 1.7055 0.7884 0.7595 1.6967 0.7546 0.7911 0.8007 1.7028 0.7979 0.7576 0.7685 0.8093 0.7891 1.6530 0.7953 1.6762 0.7694 0.7984 0.7684 1.6272 0.8085 1.6614 0.7593 1.7070 0.7587 1.7053 0.7533 0.7884 1.7055 0.7884 0.7595 1.6967 0.7546 0.7911 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6297 0.7556 0.1393 0.1412 0.1662 0.5122 0.2538 0.6989 0.1104 0.6454 0.7346 0.7183 0.5539 0.5493 0.2129 0.2185 0.6974 0.1872 0.1123 0.7589 0.6122 0.7570 0.1592 0.7504 0.6248 0.6428 0.7578 0.1574 0.7522 0.6293 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011481710 -686.980637973609 -1.36966 0.28246 -1.08721 -1.23754 0.54770 -0.68984 0.16230 0.29622 0.45852 1.36680 3.47413