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:.734,-1.4417,-.3018;.9727,-2.3187,-.6821;.2701,-1.6093,.5526;1.5628,1.4853,.5927;1.3101,-4.4807,-.7244;-3.4852,.0633,.2584;-.5463,-1.6036,2.0815;.1506,-1.6988,2.7364;.8303,2.2205,.6368;.05,1.8322,1.1679;-.7837,-.6587,2.1178;.4909,2.3518,-.3328;1.3648,-3.8201,-1.4209;2.3023,-3.7722,-1.6332;2.533,.3743,.4557;1.9563,-.3708,.1473;-2.9474,.8164,-.0225;-2.3404,.4497,-.7028;-1.1335,1.1337,1.8735;-1.4887,1.6336,2.6173;-1.8691,1.065,1.2029;-1.0219,-.0703,-1.7529;-.3741,-.6314,-1.2526;-1.2243,-.5464,-2.5647;-.0121,2.414,-1.7362;-.7803,2.9966,-1.7386;-.3814,1.5063,-1.8634;3.1021,.58,-.2949; 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 616.6513592140 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 2.523e-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 0.015 sec Total time needed 0.022 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:.734,-1.4417,-.3018;.9727,-2.3187,-.6821;.2701,-1.6093,.5526;1.5628,1.4853,.5927;1.3101,-4.4807,-.7244;-3.4852,.0633,.2584;-.5463,-1.6036,2.0815;.1506,-1.6988,2.7364;.8303,2.2205,.6368;.05,1.8322,1.1679;-.7837,-.6587,2.1178;.4909,2.3518,-.3328;1.3648,-3.8201,-1.4209;2.3023,-3.7722,-1.6332;2.533,.3743,.4557;1.9563,-.3708,.1473;-2.9474,.8164,-.0225;-2.3404,.4497,-.7028;-1.1335,1.1337,1.8735;-1.4887,1.6336,2.6173;-1.8691,1.065,1.2029;-1.0219,-.0703,-1.7529;-.3741,-.6314,-1.2526;-1.2243,-.5464,-2.5647;-.0121,2.414,-1.7362;-.7803,2.9966,-1.7386;-.3814,1.5063,-1.8634;3.1021,.58,-.2949; 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 2010 GEPOL Volume 1046.6576 GEPOL Surface-area 839.8209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04577903 616.65135921 -1303.69713825 -2161.39677046 857.69963221 -0.13967655 -1369.66810897 682.62232994 2.00648008 44.999753015688 44.999753015688 89.999506031376 -45.136580020478 -4.029484773026 -49.166064793504 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 -531.4940 -530.7722 -530.6223 -530.6089 -530.5898 -530.5134 -530.3418 -530.2716 -530.2589 -31.9875 -30.7928 -30.7469 -30.6880 -30.5345 -30.2986 -30.1981 -29.9863 -29.7520 -17.1871 -17.0888 -16.6278 -16.4800 -16.4277 -16.2517 -16.2364 -16.0894 -16.0566 -15.9268 -13.7449 -13.4576 -13.2927 -12.7158 -12.5766 -12.5645 -12.1622 -12.1362 -11.6733 -10.6973 -10.5331 -10.4730 -10.4282 -10.3551 -10.2332 -10.1672 -10.1184 2.7222 3.7555 4.1237 4.3344 4.7530 4.9965 5.1421 6.1986 6.5186 6.9310 7.8808 7.9377 8.6114 9.0904 9.2478 9.6351 9.8475 9.9951 10.2217 20.9650 21.2469 21.3647 22.3749 22.9065 23.1604 23.4498 23.9101 24.1217 24.1486 24.7922 25.3141 25.5772 25.8899 26.1772 26.2965 26.5513 26.7130 26.9813 27.4727 27.6003 28.1087 28.1768 28.6177 28.9674 30.1075 30.6370 31.1873 31.3068 31.4636 31.5252 31.9311 32.3730 32.5390 32.6996 32.8345 33.1210 33.6013 33.7010 34.6086 35.3272 36.1011 36.4052 37.6252 38.9601 40.0781 46.6032 46.6774 47.0886 47.3467 47.7325 47.7999 47.8179 47.9098 47.9871 48.0324 48.0792 48.1558 48.2391 48.2938 48.3623 48.3919 48.5196 48.5683 48.6325 48.6827 48.8201 48.8932 49.0005 49.3350 49.5621 50.0802 50.6829 52.0069 52.3613 52.7452 53.1328 53.4521 53.5732 54.0497 55.0153 65.0596 67.7685 68.3048 68.4486 68.8480 69.6906 69.9521 72.2181 72.4655 72.7208 73.4613 73.5521 74.0764 74.6160 75.3947 75.8672 76.1852 78.1314 78.8203 687.2770 688.6519 689.8464 690.9983 693.8515 695.2669 695.5720 697.0359 698.1779 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 -0.936357 0.474359 0.470204 0.505077 0.474051 0.465694 -0.902794 0.463550 -0.902744 0.508398 0.465867 0.502582 -0.865916 0.474377 -0.902899 0.479408 -0.906303 0.471169 -0.894532 0.482710 0.484303 -0.899449 0.483131 0.475205 -0.900082 0.475275 0.480718 0.474996 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 8.9364 0.5256 0.5298 0.4949 0.5259 0.5343 8.9028 0.5364 8.9027 0.4916 0.5341 0.4974 8.8659 0.5256 8.9029 0.5206 8.9063 0.5288 8.8945 0.5173 0.5157 8.8994 0.5169 0.5248 8.9001 0.5247 0.5193 0.5250 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 -0.9364 0.4744 0.4702 0.5051 0.4741 0.4657 -0.9028 0.4636 -0.9027 0.5084 0.4659 0.5026 -0.8659 0.4744 -0.9029 0.4794 -0.9063 0.4712 -0.8945 0.4827 0.4843 -0.8994 0.4831 0.4752 -0.9001 0.4753 0.4807 0.4750 1.6637 0.8012 0.8025 0.7707 0.7596 0.7681 1.6452 0.7697 1.6841 0.7683 0.8013 0.7744 1.6914 0.7592 1.6684 0.7943 1.6483 0.7987 1.7147 0.7528 0.7891 1.6986 0.7898 0.7599 1.6732 0.7593 0.7921 0.7596 1.6637 0.8012 0.8025 0.7707 0.7596 0.7681 1.6452 0.7697 1.6841 0.7683 0.8013 0.7744 1.6914 0.7592 1.6684 0.7943 1.6483 0.7987 1.7147 0.7528 0.7891 1.6986 0.7898 0.7599 1.6732 0.7593 0.7921 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6403 0.6364 0.1610 0.1681 0.1583 0.1640 0.5280 0.2442 0.7607 0.7685 0.7710 0.6842 0.5602 0.5334 0.2058 0.1164 0.2401 0.7605 0.6305 0.7593 0.6634 0.1864 0.1329 0.7503 0.5997 0.6175 0.7572 0.1501 0.7591 0.6391 0 1 0 2 0 15 0 22 1 12 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010694678 -686.977490933618 -0.11456 0.35279 0.23823 -1.79663 0.63056 -1.16607 -0.00177 0.07092 0.06915 1.19216 3.03024 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:.7294,-1.4409,-.3026;.9698,-2.3186,-.6804;.2653,-1.6075,.5518;1.5639,1.4877,.5863;1.3136,-4.4829,-.7204;-3.4812,.0574,.2566;-.5439,-1.6035,2.083;.1577,-1.6983,2.7347;.8293,2.2204,.6373;.0535,1.8284,1.1718;-.7839,-.6585,2.1213;.4836,2.3528,-.3298;1.3649,-3.8221,-1.4186;2.3026,-3.7739,-1.6317;2.5301,.3723,.4564;1.9522,-.3708,.1457;-2.9457,.8089,-.0196;-2.3412,.4461,-.7023;-1.1335,1.1335,1.8744;-1.4895,1.636,2.616;-1.8688,1.0607,1.2041;-1.0236,-.0664,-1.7554;-.3769,-.6285,-1.2552;-1.2258,-.5411,-2.5681;-.0075,2.4159,-1.7365;-.7707,3.0049,-1.7448;-.3836,1.511,-1.8643;3.1018,.5771,-.2924; 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 616.6882757821 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 2.519e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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:.7294,-1.4409,-.3026;.9698,-2.3186,-.6804;.2653,-1.6075,.5518;1.5639,1.4877,.5863;1.3136,-4.4829,-.7204;-3.4812,.0574,.2566;-.5439,-1.6035,2.083;.1577,-1.6983,2.7347;.8293,2.2204,.6373;.0535,1.8284,1.1718;-.7839,-.6585,2.1213;.4836,2.3528,-.3298;1.3649,-3.8221,-1.4186;2.3026,-3.7739,-1.6317;2.5301,.3723,.4564;1.9522,-.3708,.1457;-2.9457,.8089,-.0196;-2.3412,.4461,-.7023;-1.1335,1.1335,1.8744;-1.4895,1.636,2.616;-1.8688,1.0607,1.2041;-1.0236,-.0664,-1.7554;-.3769,-.6285,-1.2552;-1.2258,-.5411,-2.5681;-.0075,2.4159,-1.7365;-.7707,3.0049,-1.7448;-.3836,1.511,-1.8643;3.1018,.5771,-.2924; 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 2008 GEPOL Volume 1046.3767 GEPOL Surface-area 839.4917 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04583305 616.68827578 -1303.73410883 -2161.47697197 857.74286314 -0.13959083 -1369.67475122 682.62891817 2.00647045 44.999752442437 44.999752442437 89.999504884875 -45.137347219657 -4.029561912245 -49.166909131901 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 -531.4908 -530.7703 -530.6198 -530.6191 -530.5883 -530.5145 -530.3295 -530.2708 -530.2691 -31.9885 -30.7959 -30.7474 -30.6876 -30.5318 -30.3015 -30.1982 -30.0020 -29.7507 -17.1890 -17.0873 -16.6319 -16.4825 -16.4285 -16.2448 -16.2287 -16.0974 -16.0688 -15.9242 -13.7466 -13.4575 -13.2943 -12.7180 -12.5753 -12.5664 -12.1606 -12.1395 -11.6738 -10.6961 -10.5345 -10.4732 -10.4290 -10.3560 -10.2395 -10.1695 -10.1161 2.7262 3.7538 4.1210 4.3400 4.7519 4.9968 5.1593 6.1897 6.5148 6.9321 7.8806 7.9435 8.6204 9.0949 9.2592 9.6376 9.8454 9.9997 10.2256 20.9716 21.2369 21.3609 22.3740 22.9018 23.1663 23.4460 23.9076 24.1288 24.1584 24.7944 25.3040 25.5768 25.8874 26.1873 26.2923 26.5588 26.7161 26.9940 27.4688 27.6179 28.1128 28.1752 28.6133 28.9656 30.1136 30.6294 31.1837 31.2978 31.4713 31.5190 31.9220 32.3739 32.5389 32.7104 32.8261 33.1171 33.6002 33.7149 34.5994 35.3191 36.1017 36.4005 37.6293 38.9509 40.1081 46.6040 46.6732 47.0912 47.3553 47.7366 47.7967 47.8093 47.9090 47.9845 48.0325 48.0775 48.1555 48.2431 48.3032 48.3615 48.3813 48.5194 48.5655 48.6222 48.6820 48.8201 48.8892 49.0031 49.3486 49.5618 50.0789 50.6749 52.0008 52.3582 52.7470 53.1301 53.4607 53.5733 54.0531 55.0149 65.0352 67.7451 68.3260 68.5452 68.8794 69.7107 69.9581 72.2244 72.4348 72.7105 73.4248 73.6229 74.0499 74.6203 75.4527 75.8536 76.1839 78.1490 78.8375 687.2678 688.6662 689.8449 690.9848 693.8576 695.2788 695.5870 697.0363 698.1915 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 -0.936259 0.474186 0.470195 0.504966 0.474047 0.465647 -0.902770 0.463661 -0.902779 0.508488 0.465931 0.502512 -0.865951 0.474243 -0.902870 0.479342 -0.906515 0.471328 -0.894740 0.482695 0.484548 -0.899365 0.483156 0.475243 -0.899960 0.475284 0.480757 0.474980 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 8.9363 0.5258 0.5298 0.4950 0.5260 0.5344 8.9028 0.5363 8.9028 0.4915 0.5341 0.4975 8.8660 0.5258 8.9029 0.5207 8.9065 0.5287 8.8947 0.5173 0.5155 8.8994 0.5168 0.5248 8.9000 0.5247 0.5192 0.5250 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 -0.9363 0.4742 0.4702 0.5050 0.4740 0.4656 -0.9028 0.4637 -0.9028 0.5085 0.4659 0.5025 -0.8660 0.4742 -0.9029 0.4793 -0.9065 0.4713 -0.8947 0.4827 0.4845 -0.8994 0.4832 0.4752 -0.9000 0.4753 0.4808 0.4750 1.6637 0.8014 0.8026 0.7708 0.7596 0.7680 1.6453 0.7696 1.6839 0.7682 0.8012 0.7744 1.6913 0.7593 1.6685 0.7944 1.6479 0.7986 1.7144 0.7529 0.7888 1.6987 0.7897 0.7598 1.6733 0.7592 0.7920 0.7596 1.6637 0.8014 0.8026 0.7708 0.7596 0.7680 1.6453 0.7696 1.6839 0.7682 0.8012 0.7744 1.6913 0.7593 1.6685 0.7944 1.6479 0.7986 1.7144 0.7529 0.7888 1.6987 0.7897 0.7598 1.6733 0.7592 0.7920 0.7596 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6408 0.6361 0.1611 0.1679 0.1580 0.1643 0.5280 0.2444 0.7608 0.7685 0.7709 0.6840 0.5603 0.5332 0.2057 0.1163 0.2403 0.7607 0.6304 0.7593 0.6633 0.1862 0.1331 0.7503 0.5995 0.6177 0.7572 0.1500 0.7592 0.6392 0 1 0 2 0 15 0 22 1 12 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010693353 -686.977554192816 -0.11080 0.35085 0.24005 -1.78357 0.63239 -1.15117 -0.01483 0.07000 0.05517 1.17723 2.99228 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:.72,-1.4385,-.3052;.9625,-2.3172,-.6791;.2585,-1.6037,.551;1.5571,1.4799,.596;1.319,-4.4869,-.7125;-3.4752,.0431,.2571;-.5392,-1.6022,2.0857;.1681,-1.6987,2.7325;.829,2.2196,.6375;.044,1.8353,1.1638;-.7794,-.6566,2.1269;.4961,2.3536,-.3338;1.3656,-3.8263,-1.4129;2.3037,-3.7773,-1.6258;2.5265,.3683,.4549;1.9465,-.3736,.1453;-2.9433,.7942,-.0141;-2.3406,.4374,-.6998;-1.1327,1.1327,1.8752;-1.4891,1.6371,2.615;-1.8693,1.0524,1.2071;-1.0262,-.0566,-1.7621;-.3825,-.6216,-1.2616;-1.2293,-.5291,-2.5758;-.0014,2.4236,-1.7376;-.7617,3.0161,-1.7472;-.3799,1.5201,-1.8678;3.095,.5749,-.2955; 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 616.6889012048 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 2.522e-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 0.011 sec Total time needed 0.018 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:.72,-1.4385,-.3052;.9625,-2.3172,-.6791;.2585,-1.6037,.551;1.5571,1.4799,.596;1.319,-4.4869,-.7125;-3.4752,.0431,.2571;-.5392,-1.6022,2.0857;.1681,-1.6987,2.7325;.829,2.2196,.6375;.044,1.8353,1.1638;-.7794,-.6566,2.1269;.4961,2.3536,-.3338;1.3656,-3.8263,-1.4129;2.3037,-3.7773,-1.6258;2.5265,.3683,.4549;1.9465,-.3736,.1453;-2.9433,.7942,-.0141;-2.3406,.4374,-.6998;-1.1327,1.1327,1.8752;-1.4891,1.6371,2.615;-1.8693,1.0524,1.2071;-1.0262,-.0566,-1.7621;-.3825,-.6216,-1.2616;-1.2293,-.5291,-2.5758;-.0014,2.4236,-1.7376;-.7617,3.0161,-1.7472;-.3799,1.5201,-1.8678;3.095,.5749,-.2955; 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 2005 GEPOL Volume 1046.1677 GEPOL Surface-area 839.1969 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04584155 616.68890120 -1303.73474275 -2161.47604257 857.74129982 -0.13951975 -1369.67696122 682.63111967 2.00646721 44.999750870569 44.999750870569 89.999501741138 -45.137735407626 -4.029595354125 -49.167330761751 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 -531.4902 -530.7689 -530.6246 -530.6192 -530.5857 -530.5178 -530.3004 -530.2806 -530.2713 -31.9891 -30.7993 -30.7455 -30.6860 -30.5273 -30.3042 -30.1981 -30.0102 -29.7510 -17.1916 -17.0867 -16.6371 -16.4845 -16.4302 -16.2460 -16.2066 -16.1128 -16.0691 -15.9213 -13.7468 -13.4584 -13.2939 -12.7206 -12.5752 -12.5674 -12.1584 -12.1415 -11.6744 -10.6957 -10.5331 -10.4722 -10.4285 -10.3567 -10.2389 -10.1712 -10.1158 2.7293 3.7516 4.1179 4.3446 4.7493 4.9976 5.1798 6.1799 6.5088 6.9353 7.8808 7.9569 8.6215 9.0921 9.2687 9.6398 9.8414 10.0076 10.2203 20.9732 21.2560 21.3612 22.3731 22.8987 23.1658 23.4383 23.9024 24.1313 24.1571 24.8022 25.2905 25.5774 25.8866 26.2020 26.3001 26.5589 26.7182 27.0090 27.4383 27.6081 28.1207 28.1644 28.6095 28.9690 30.1332 30.6566 31.1929 31.2788 31.4830 31.5245 31.9249 32.3738 32.5296 32.7059 32.8210 33.1171 33.5944 33.7256 34.6105 35.3464 36.1035 36.3934 37.6106 38.9557 40.0782 46.6002 46.6781 47.0874 47.3609 47.7300 47.7942 47.8219 47.9139 47.9857 48.0306 48.0769 48.1534 48.2433 48.3182 48.3633 48.3769 48.5129 48.5589 48.6166 48.6829 48.8224 48.8802 48.9961 49.3393 49.5637 50.0882 50.6898 52.0020 52.3618 52.7699 53.1350 53.4479 53.5681 54.0278 55.0191 65.0109 67.7306 68.3036 68.6463 68.8586 69.7316 69.9637 72.2472 72.4227 72.7150 73.3859 73.7166 74.0290 74.6102 75.5011 75.8187 76.1344 78.1567 78.8436 687.2591 688.6858 689.8378 690.9614 693.8720 695.2614 695.6075 697.0219 698.1950 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 -0.936078 0.473853 0.470274 0.504951 0.473812 0.465598 -0.902884 0.463782 -0.902838 0.508346 0.466076 0.502675 -0.866043 0.474021 -0.902939 0.479270 -0.906270 0.471256 -0.894947 0.482648 0.484834 -0.899051 0.483212 0.475357 -0.899972 0.475397 0.480712 0.474950 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 8.9361 0.5261 0.5297 0.4950 0.5262 0.5344 8.9029 0.5362 8.9028 0.4917 0.5339 0.4973 8.8660 0.5260 8.9029 0.5207 8.9063 0.5287 8.8949 0.5174 0.5152 8.8991 0.5168 0.5246 8.9000 0.5246 0.5193 0.5250 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 -0.9361 0.4739 0.4703 0.5050 0.4738 0.4656 -0.9029 0.4638 -0.9028 0.5083 0.4661 0.5027 -0.8660 0.4740 -0.9029 0.4793 -0.9063 0.4713 -0.8949 0.4826 0.4848 -0.8991 0.4832 0.4754 -0.9000 0.4754 0.4807 0.4750 1.6639 0.8016 0.8026 0.7708 0.7598 0.7680 1.6453 0.7696 1.6839 0.7684 0.8010 0.7743 1.6908 0.7594 1.6682 0.7945 1.6482 0.7989 1.7143 0.7529 0.7885 1.6992 0.7896 0.7597 1.6732 0.7592 0.7920 0.7597 1.6639 0.8016 0.8026 0.7708 0.7598 0.7680 1.6453 0.7696 1.6839 0.7684 0.8010 0.7743 1.6908 0.7594 1.6682 0.7945 1.6482 0.7989 1.7143 0.7529 0.7885 1.6992 0.7896 0.7597 1.6732 0.7592 0.7920 0.7597 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6421 0.6356 0.1614 0.1671 0.1570 0.1649 0.5282 0.2441 0.7611 0.7686 0.7707 0.6835 0.5600 0.5333 0.2061 0.1166 0.2401 0.7609 0.6302 0.7593 0.6632 0.1866 0.1337 0.7503 0.5988 0.6183 0.7571 0.1497 0.7591 0.6394 0 1 0 2 0 15 0 22 1 12 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010692147 -686.977570720162 -0.10835 0.34461 0.23626 -1.77544 0.63796 -1.13749 -0.02233 0.06880 0.04647 1.16269 2.95533 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:.7142,-1.4379,-.3073;.9582,-2.3168,-.6789;.2547,-1.6023,.5505;1.5574,1.4809,.5934;1.322,-4.4884,-.7072;-3.4718,.0305,.259;-.5364,-1.601,2.0877;.174,-1.6981,2.7307;.8284,2.2194,.6384;.0454,1.8326,1.1659;-.7757,-.6553,2.1302;.4938,2.3555,-.3321;1.3657,-3.8292,-1.4089;2.3037,-3.7784,-1.622;2.5231,.3657,.4547;1.9419,-.3751,.1443;-2.9435,.7858,-.0107;-2.3407,.4356,-.7;-1.1333,1.1318,1.8759;-1.4903,1.6379,2.6143;-1.8691,1.0504,1.2067;-1.0273,-.0509,-1.7664;-.3855,-.618,-1.2661;-1.2313,-.5221,-2.5807;.0035,2.4276,-1.738;-.7545,3.0229,-1.7511;-.3774,1.5253,-1.8699;3.0927,.5715,-.2952; 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 616.6470011849 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 2.521e-02 Time for diagonalization 0.018 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 0.033 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:.7142,-1.4379,-.3073;.9582,-2.3168,-.6789;.2547,-1.6023,.5505;1.5574,1.4809,.5934;1.322,-4.4884,-.7072;-3.4718,.0305,.259;-.5364,-1.601,2.0877;.174,-1.6981,2.7307;.8284,2.2194,.6384;.0454,1.8326,1.1659;-.7757,-.6553,2.1302;.4938,2.3555,-.3321;1.3657,-3.8292,-1.4089;2.3037,-3.7784,-1.622;2.5231,.3657,.4547;1.9419,-.3751,.1443;-2.9435,.7858,-.0107;-2.3407,.4356,-.7;-1.1333,1.1318,1.8759;-1.4903,1.6379,2.6143;-1.8691,1.0504,1.2067;-1.0273,-.0509,-1.7664;-.3855,-.618,-1.2661;-1.2313,-.5221,-2.5807;.0035,2.4276,-1.738;-.7545,3.0229,-1.7511;-.3774,1.5253,-1.8699;3.0927,.5715,-.2952; 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 2003 GEPOL Volume 1046.0921 GEPOL Surface-area 839.0587 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04584294 616.64700118 -1303.69284412 -2161.39603821 857.70319409 -0.13950402 -1369.67603684 682.63019390 2.00646858 44.999751817796 44.999751817796 89.999503635592 -45.137605588627 -4.029576511967 -49.167182100595 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 -531.4888 -530.7624 -530.6224 -530.6145 -530.5866 -530.5190 -530.3178 -530.2774 -530.2732 -31.9881 -30.7976 -30.7433 -30.6862 -30.5260 -30.3048 -30.1984 -30.0072 -29.7527 -17.1925 -17.0845 -16.6371 -16.4843 -16.4311 -16.2469 -16.2008 -16.1136 -16.0675 -15.9224 -13.7463 -13.4584 -13.2931 -12.7201 -12.5746 -12.5663 -12.1577 -12.1422 -11.6737 -10.6938 -10.5345 -10.4715 -10.4287 -10.3557 -10.2406 -10.1722 -10.1157 2.7295 3.7527 4.1175 4.3437 4.7503 4.9953 5.1765 6.1820 6.5073 6.9337 7.8853 7.9529 8.6207 9.0906 9.2715 9.6385 9.8363 10.0095 10.2206 20.9820 21.2527 21.3609 22.3742 22.8974 23.1702 23.4299 23.9042 24.1337 24.1582 24.7994 25.2877 25.5756 25.8867 26.1991 26.2928 26.5598 26.7230 27.0199 27.4328 27.6101 28.1189 28.1617 28.6111 28.9681 30.1387 30.6572 31.1990 31.2723 31.4823 31.5247 31.9154 32.3736 32.5174 32.7031 32.8147 33.1132 33.5933 33.7228 34.6055 35.3412 36.0998 36.3857 37.6188 38.9494 40.0922 46.6021 46.6767 47.0923 47.3616 47.7319 47.7942 47.8201 47.9130 47.9837 48.0322 48.0769 48.1542 48.2455 48.3238 48.3621 48.3751 48.5117 48.5556 48.6144 48.6815 48.8216 48.8789 48.9980 49.3449 49.5638 50.0891 50.6848 51.9959 52.3598 52.7724 53.1378 53.4528 53.5670 54.0251 55.0209 65.0164 67.7448 68.3022 68.6273 68.8605 69.7282 69.9623 72.2516 72.4227 72.7112 73.3854 73.7167 74.0139 74.6062 75.5272 75.8072 76.1116 78.1572 78.8488 687.2624 688.6831 689.8280 690.9596 693.8745 695.2591 695.6146 697.0153 698.1979 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 -0.936022 0.473768 0.470255 0.504920 0.473710 0.465843 -0.902816 0.463748 -0.902875 0.508376 0.466091 0.502719 -0.865999 0.473909 -0.902984 0.479225 -0.906500 0.471293 -0.894971 0.482621 0.484837 -0.898918 0.483243 0.475368 -0.899966 0.475431 0.480739 0.474956 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 8.9360 0.5262 0.5297 0.4951 0.5263 0.5342 8.9028 0.5363 8.9029 0.4916 0.5339 0.4973 8.8660 0.5261 8.9030 0.5208 8.9065 0.5287 8.8950 0.5174 0.5152 8.8989 0.5168 0.5246 8.9000 0.5246 0.5193 0.5250 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 -0.9360 0.4738 0.4703 0.5049 0.4737 0.4658 -0.9028 0.4637 -0.9029 0.5084 0.4661 0.5027 -0.8660 0.4739 -0.9030 0.4792 -0.9065 0.4713 -0.8950 0.4826 0.4848 -0.8989 0.4832 0.4754 -0.9000 0.4754 0.4807 0.4750 1.6639 0.8017 0.8026 0.7708 0.7599 0.7679 1.6455 0.7696 1.6838 0.7684 0.8010 0.7742 1.6907 0.7595 1.6682 0.7946 1.6480 0.7988 1.7143 0.7529 0.7885 1.6995 0.7895 0.7597 1.6732 0.7591 0.7920 0.7596 1.6639 0.8017 0.8026 0.7708 0.7599 0.7679 1.6455 0.7696 1.6838 0.7684 0.8010 0.7742 1.6907 0.7595 1.6682 0.7946 1.6480 0.7988 1.7143 0.7529 0.7885 1.6995 0.7895 0.7597 1.6732 0.7591 0.7920 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6425 0.6355 0.1615 0.1668 0.1567 0.1650 0.5282 0.2441 0.7612 0.7684 0.7708 0.6834 0.5600 0.5332 0.2061 0.1167 0.2401 0.7611 0.6301 0.7593 0.6630 0.1868 0.1339 0.7503 0.5986 0.6185 0.7571 0.1496 0.7590 0.6395 0 1 0 2 0 15 0 22 1 12 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010689907 -686.977580236710 -0.09824 0.34324 0.24500 -1.76637 0.64001 -1.12636 -0.03282 0.06776 0.03494 1.15322 2.93126 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:.7082,-1.4376,-.3102;.9533,-2.3163,-.6802;.2489,-1.6014,.5479;1.5578,1.4823,.59;1.3213,-4.4901,-.7021;-3.4743,.0223,.2635;-.5301,-1.5991,2.0896;.1794,-1.6941,2.7325;.8279,2.2197,.6389;.0472,1.8301,1.1682;-.7717,-.6544,2.1319;.4911,2.3583,-.3307;1.3668,-3.8316,-1.4032;2.305,-3.7812,-1.6147;2.5187,.3624,.4541;1.9368,-.3774,.1426;-2.942,.7771,-.0094;-2.3382,.4231,-.6969;-1.1336,1.1311,1.8761;-1.4913,1.6368,2.6146;-1.8706,1.0446,1.2084;-1.0274,-.0437,-1.7725;-.3857,-.6118,-1.2739;-1.2328,-.5137,-2.5871;.0094,2.4334,-1.7395;-.7473,3.0304,-1.7518;-.3733,1.5324,-1.8727;3.0884,.5683,-.2957; 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 616.6191894749 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 2.522e-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 0.018 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:.7082,-1.4376,-.3102;.9533,-2.3163,-.6802;.2489,-1.6014,.5479;1.5578,1.4823,.59;1.3213,-4.4901,-.7021;-3.4743,.0223,.2635;-.5301,-1.5991,2.0896;.1794,-1.6941,2.7325;.8279,2.2197,.6389;.0472,1.8301,1.1682;-.7717,-.6544,2.1319;.4911,2.3583,-.3307;1.3668,-3.8316,-1.4032;2.305,-3.7812,-1.6147;2.5187,.3624,.4541;1.9368,-.3774,.1426;-2.942,.7771,-.0094;-2.3382,.4231,-.6969;-1.1336,1.1311,1.8761;-1.4913,1.6368,2.6146;-1.8706,1.0446,1.2084;-1.0274,-.0437,-1.7725;-.3857,-.6118,-1.2739;-1.2328,-.5137,-2.5871;.0094,2.4334,-1.7395;-.7473,3.0304,-1.7518;-.3733,1.5324,-1.8727;3.0884,.5683,-.2957; 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 2003 GEPOL Volume 1046.0333 GEPOL Surface-area 838.8401 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04584137 616.61918947 -1303.66503085 -2161.34904168 857.68401083 -0.13942153 -1369.67452870 682.62868732 2.00647080 44.999751113029 44.999751113029 89.999502226058 -45.137487409035 -4.029571427475 -49.167058836510 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 -531.4871 -530.7628 -530.6279 -530.6237 -530.5833 -530.5247 -530.2923 -530.2820 -530.2714 -31.9852 -30.7937 -30.7420 -30.6895 -30.5309 -30.3065 -30.2004 -29.9901 -29.7561 -17.1927 -17.0795 -16.6370 -16.4845 -16.4321 -16.2473 -16.2112 -16.1032 -16.0641 -15.9266 -13.7443 -13.4600 -13.2867 -12.7218 -12.5759 -12.5623 -12.1592 -12.1366 -11.6730 -10.6921 -10.5357 -10.4729 -10.4306 -10.3601 -10.2288 -10.1732 -10.1163 2.7302 3.7551 4.1179 4.3420 4.7520 4.9931 5.1682 6.1859 6.5075 6.9320 7.8853 7.9534 8.6196 9.0917 9.2724 9.6394 9.8354 10.0117 10.2198 20.9934 21.2507 21.3616 22.3811 22.9002 23.1778 23.4163 23.9055 24.1339 24.1619 24.7971 25.2813 25.5839 25.8910 26.1968 26.2910 26.5526 26.7261 27.0199 27.4333 27.6077 28.1223 28.1576 28.6086 28.9661 30.1504 30.6582 31.2045 31.2728 31.4679 31.5197 31.9025 32.3721 32.5063 32.7036 32.8126 33.1006 33.5927 33.7340 34.5984 35.3350 36.0958 36.3673 37.6248 38.9497 40.1034 46.6039 46.6758 47.1025 47.3626 47.7353 47.7915 47.8234 47.9109 47.9806 48.0346 48.0764 48.1573 48.2517 48.3176 48.3543 48.3895 48.5026 48.5494 48.6265 48.6778 48.8205 48.8706 48.9992 49.3494 49.5655 50.0882 50.6840 51.9956 52.3475 52.7832 53.1406 53.4582 53.5597 54.0047 55.0184 65.0303 67.7638 68.2975 68.6246 68.8619 69.7287 69.9601 72.2734 72.4305 72.7118 73.4022 73.6737 74.0083 74.6202 75.5486 75.8224 76.0456 78.1504 78.8438 687.2596 688.6773 689.8198 690.9537 693.8863 695.2594 695.6363 697.0098 698.1974 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 -0.936020 0.473686 0.470303 0.504854 0.473608 0.465890 -0.902885 0.463785 -0.902917 0.508464 0.466162 0.502709 -0.866121 0.473927 -0.903009 0.479116 -0.906471 0.471286 -0.895151 0.482602 0.484821 -0.898654 0.483325 0.475424 -0.899821 0.475472 0.480679 0.474936 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 8.9360 0.5263 0.5297 0.4951 0.5264 0.5341 8.9029 0.5362 8.9029 0.4915 0.5338 0.4973 8.8661 0.5261 8.9030 0.5209 8.9065 0.5287 8.8952 0.5174 0.5152 8.8987 0.5167 0.5246 8.8998 0.5245 0.5193 0.5251 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 -0.9360 0.4737 0.4703 0.5049 0.4736 0.4659 -0.9029 0.4638 -0.9029 0.5085 0.4662 0.5027 -0.8661 0.4739 -0.9030 0.4791 -0.9065 0.4713 -0.8952 0.4826 0.4848 -0.8987 0.4833 0.4754 -0.8998 0.4755 0.4807 0.4749 1.6639 0.8018 0.8026 0.7709 0.7600 0.7679 1.6454 0.7696 1.6837 0.7683 0.8010 0.7742 1.6905 0.7595 1.6681 0.7947 1.6481 0.7988 1.7140 0.7529 0.7885 1.7000 0.7894 0.7597 1.6735 0.7591 0.7920 0.7596 1.6639 0.8018 0.8026 0.7709 0.7600 0.7679 1.6454 0.7696 1.6837 0.7683 0.8010 0.7742 1.6905 0.7595 1.6681 0.7947 1.6481 0.7988 1.7140 0.7529 0.7885 1.7000 0.7894 0.7597 1.6735 0.7591 0.7920 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6429 0.6354 0.1617 0.1663 0.1564 0.1651 0.5283 0.2442 0.7613 0.7684 0.7707 0.6832 0.5599 0.5331 0.2061 0.1168 0.2402 0.7611 0.6301 0.7594 0.6625 0.1873 0.1343 0.7503 0.5981 0.6189 0.7571 0.1494 0.7590 0.6398 0 1 0 2 0 15 0 22 1 12 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010687116 -686.977581738856 -0.10686 0.34035 0.23348 -1.76747 0.64188 -1.12559 -0.02821 0.06700 0.03879 1.15020 2.92358 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:.7082,-1.4376,-.3102;.9533,-2.3163,-.6802;.2489,-1.6014,.5479;1.5578,1.4823,.59;1.3213,-4.4901,-.7021;-3.4743,.0223,.2635;-.5301,-1.5991,2.0896;.1794,-1.6941,2.7325;.8279,2.2197,.6389;.0472,1.8301,1.1682;-.7717,-.6544,2.1319;.4911,2.3583,-.3307;1.3668,-3.8316,-1.4032;2.305,-3.7812,-1.6147;2.5187,.3624,.4541;1.9368,-.3774,.1426;-2.942,.7771,-.0094;-2.3382,.4231,-.6969;-1.1336,1.1311,1.8761;-1.4913,1.6368,2.6146;-1.8706,1.0446,1.2084;-1.0274,-.0437,-1.7725;-.3857,-.6118,-1.2739;-1.2328,-.5137,-2.5871;.0094,2.4334,-1.7395;-.7473,3.0304,-1.7518;-.3733,1.5324,-1.8727;3.0884,.5683,-.2957; 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 616.6191894749 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 2.522e-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 0.014 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:.7082,-1.4376,-.3102;.9533,-2.3163,-.6802;.2489,-1.6014,.5479;1.5578,1.4823,.59;1.3213,-4.4901,-.7021;-3.4743,.0223,.2635;-.5301,-1.5991,2.0896;.1794,-1.6941,2.7325;.8279,2.2197,.6389;.0472,1.8301,1.1682;-.7717,-.6544,2.1319;.4911,2.3583,-.3307;1.3668,-3.8316,-1.4032;2.305,-3.7812,-1.6147;2.5187,.3624,.4541;1.9368,-.3774,.1426;-2.942,.7771,-.0094;-2.3382,.4231,-.6969;-1.1336,1.1311,1.8761;-1.4913,1.6368,2.6146;-1.8706,1.0446,1.2084;-1.0274,-.0437,-1.7725;-.3857,-.6118,-1.2739;-1.2328,-.5137,-2.5871;.0094,2.4334,-1.7395;-.7473,3.0304,-1.7518;-.3733,1.5324,-1.8727;3.0884,.5683,-.2957; 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 2003 GEPOL Volume 1046.0333 GEPOL Surface-area 838.8401 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04589024 616.61918947 -1303.66507971 -2161.34891457 857.68383486 -0.13941805 -1369.67489975 682.62900951 2.00647040 44.999751129827 44.999751129827 89.999502259654 -45.137414709783 -4.029569985687 -49.166984695470 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 -531.4900 -530.7630 -530.6244 -530.6038 -530.5876 -530.5208 -530.3434 -530.2700 -530.2625 -31.9863 -30.7956 -30.7418 -30.6885 -30.5266 -30.3054 -30.2001 -30.0002 -29.7540 -17.1938 -17.0800 -16.6379 -16.4849 -16.4327 -16.2469 -16.2045 -16.1108 -16.0680 -15.9218 -13.7455 -13.4597 -13.2888 -12.7201 -12.5738 -12.5644 -12.1571 -12.1406 -11.6737 -10.6916 -10.5362 -10.4715 -10.4303 -10.3564 -10.2426 -10.1741 -10.1109 2.7296 3.7568 4.1189 4.3406 4.7529 4.9927 5.1646 6.1893 6.5089 6.9317 7.8870 7.9500 8.6180 9.0914 9.2695 9.6408 9.8352 10.0106 10.2192 20.9933 21.2501 21.3614 22.3816 22.9021 23.1748 23.4155 23.9052 24.1332 24.1619 24.7940 25.2845 25.5813 25.8920 26.1952 26.2882 26.5532 26.7293 27.0228 27.4347 27.6060 28.1184 28.1588 28.6084 28.9657 30.1512 30.6569 31.2066 31.2769 31.4643 31.5218 31.9011 32.3736 32.5079 32.7014 32.8139 33.0976 33.5929 33.7300 34.5982 35.3339 36.0924 36.3670 37.6276 38.9482 40.1029 46.6037 46.6748 47.1055 47.3607 47.7370 47.7939 47.8201 47.9102 47.9802 48.0344 48.0757 48.1565 48.2525 48.3234 48.3563 48.3816 48.5040 48.5502 48.6154 48.6814 48.8194 48.8759 48.9971 49.3476 49.5650 50.0873 50.6810 51.9956 52.3473 52.7804 53.1418 53.4573 53.5594 54.0021 55.0222 65.0365 67.7686 68.2973 68.6145 68.8606 69.7266 69.9596 72.2760 72.4341 72.7129 73.4087 73.6617 74.0081 74.6200 75.5448 75.8238 76.0447 78.1494 78.8432 687.2721 688.6658 689.8167 690.9670 693.8842 695.2604 695.6170 697.0127 698.1951 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 -0.936032 0.473669 0.470336 0.504829 0.473520 0.466042 -0.902781 0.463714 -0.902930 0.508488 0.466136 0.502654 -0.865984 0.473815 -0.903030 0.479082 -0.906906 0.471420 -0.895197 0.482588 0.484916 -0.898502 0.483333 0.475459 -0.899725 0.475513 0.480639 0.474933 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 8.9360 0.5263 0.5297 0.4952 0.5265 0.5340 8.9028 0.5363 8.9029 0.4915 0.5339 0.4973 8.8660 0.5262 8.9030 0.5209 8.9069 0.5286 8.8952 0.5174 0.5151 8.8985 0.5167 0.5245 8.8997 0.5245 0.5194 0.5251 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 -0.9360 0.4737 0.4703 0.5048 0.4735 0.4660 -0.9028 0.4637 -0.9029 0.5085 0.4661 0.5027 -0.8660 0.4738 -0.9030 0.4791 -0.9069 0.4714 -0.8952 0.4826 0.4849 -0.8985 0.4833 0.4755 -0.8997 0.4755 0.4806 0.4749 1.6639 0.8018 0.8025 0.7709 0.7601 0.7677 1.6455 0.7696 1.6836 0.7682 0.8010 0.7743 1.6905 0.7596 1.6681 0.7948 1.6475 0.7987 1.7139 0.7530 0.7884 1.7002 0.7893 0.7596 1.6736 0.7591 0.7921 0.7596 1.6639 0.8018 0.8025 0.7709 0.7601 0.7677 1.6455 0.7696 1.6836 0.7682 0.8010 0.7743 1.6905 0.7596 1.6681 0.7948 1.6475 0.7987 1.7139 0.7530 0.7884 1.7002 0.7893 0.7596 1.6736 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