Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1606,-2.1928,-.5246;-2.945,-2.2175,-1.4927;-4.0297,-2.5975,-.4382;1.5224,-2.2938,1.048;-2.6421,.0693,1.5385;-1.1103,-3.1302,2.3089;-.8801,2.2064,-3.0975;-1.3256,2.4278,-3.9217;-.5484,3.6465,1.1906;-.5488,2.9804,1.9022;-.7582,1.2269,-3.1131;-1.2479,3.3595,.5638;-2.8387,.2783,.6005;-3.0409,-.5816,.1737;1.2062,-2.2884,.1226;.7096,-1.4485,.0454;-.9518,-2.7289,3.1934;.0116,-2.5585,3.1957;-2.3873,2.7555,-.66;-2.5877,1.887,-.2681;-1.8715,2.5595,-1.4603;-.1456,1.6351,3.1546;-.818,.9136,3.1553;-.2202,2.0452,4.0225;-1.996,-.3267,3.1133;-1.6111,-1.2502,3.1482;-2.6159,-.2685,3.8477;3.5918,.7956,-2.5465;3.689,.757,-1.5856;2.9624,1.5252,-2.693;1.3394,2.2809,-.1213;.7262,2.9016,.3432;1.4626,2.6043,-1.0373;-2.4532,-2.2354,-3.0934;-1.7043,-1.5944,-3.0532;-2.033,-3.0946,-3.2022;-1.1687,-3.7515,.6567;-1.8763,-3.2232,.2395;-.3398,-3.3162,.3801;3.3081,.575,.5618;2.6142,1.2423,.3636;2.8899,-.2664,.345;-.196,.0371,-.2022;.3073,.8836,-.168;-1.0965,.2102,.1435;1.6969,2.8602,-2.7757;1.8714,3.7769,-3.0102;.7551,2.6861,-3.0096;1.739,-2.1909,2.8641;2.4242,-2.7245,3.278;1.9694,-1.2453,3.0571;-.4723,-.4361,-2.8185;-.4438,-.2991,-1.8391;.4299,-.7848,-3.0095;2.3333,.3722,3.2408;1.4707,.832,3.1856;2.7513,.5212,2.3734;2.0599,-1.4407,-2.9005;2.0059,-1.806,-2.0089;2.6235,-.6409,-2.7998; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2408.1129412542 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 2.924e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.132 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1606,-2.1928,-.5246;-2.945,-2.2175,-1.4927;-4.0297,-2.5975,-.4382;1.5224,-2.2938,1.048;-2.6421,.0693,1.5385;-1.1103,-3.1302,2.3089;-.8801,2.2064,-3.0975;-1.3256,2.4278,-3.9217;-.5484,3.6465,1.1906;-.5488,2.9804,1.9022;-.7582,1.2269,-3.1131;-1.2479,3.3595,.5638;-2.8387,.2783,.6005;-3.0409,-.5816,.1737;1.2062,-2.2884,.1226;.7096,-1.4485,.0454;-.9518,-2.7289,3.1934;.0116,-2.5585,3.1957;-2.3873,2.7555,-.66;-2.5877,1.887,-.2681;-1.8715,2.5595,-1.4603;-.1456,1.6351,3.1546;-.818,.9136,3.1553;-.2202,2.0452,4.0225;-1.996,-.3267,3.1133;-1.6111,-1.2502,3.1482;-2.6159,-.2685,3.8477;3.5918,.7956,-2.5465;3.689,.757,-1.5856;2.9624,1.5252,-2.693;1.3394,2.2809,-.1213;.7262,2.9016,.3432;1.4626,2.6043,-1.0373;-2.4532,-2.2354,-3.0934;-1.7043,-1.5944,-3.0532;-2.033,-3.0946,-3.2022;-1.1687,-3.7515,.6567;-1.8763,-3.2232,.2395;-.3398,-3.3162,.3801;3.3081,.575,.5618;2.6142,1.2423,.3636;2.8899,-.2664,.345;-.196,.0371,-.2022;.3073,.8836,-.168;-1.0965,.2102,.1435;1.6969,2.8602,-2.7757;1.8714,3.7769,-3.0102;.7551,2.6861,-3.0096;1.739,-2.1909,2.8641;2.4242,-2.7245,3.278;1.9694,-1.2453,3.0571;-.4723,-.4361,-2.8185;-.4438,-.2991,-1.8391;.4299,-.7848,-3.0095;2.3333,.3722,3.2408;1.4707,.832,3.1856;2.7513,.5212,2.3734;2.0599,-1.4407,-2.9005;2.0059,-1.806,-2.0089;2.6235,-.6409,-2.7998; 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 4266 GEPOL Volume 2271.6297 GEPOL Surface-area 1719.2065 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1525.80766505 2408.11294125 -3933.92060630 -6907.41211233 2973.49150603 -0.13131424 -3041.88803923 1516.08037418 2.00641608 99.999951972119 99.999951972119 199.999903944239 -100.212529572455 -8.957839033459 -109.170368605914 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6188 0.7624 0.1398 0.1317 0.1799 0.6846 0.1270 0.6612 0.1375 0.6646 0.1636 0.7613 0.6332 0.1076 0.1562 0.6984 0.6701 0.1852 0.1168 0.1573 0.1546 0.6647 0.1091 0.1527 0.6680 0.1353 0.1292 0.6827 0.2000 0.1300 0.6940 0.7093 0.6398 0.7641 0.1360 0.1502 0.5968 0.7607 0.7354 0.6918 0.1579 0.1133 0.6267 0.6561 0.1373 0.1602 0.1441 0.6497 0.7732 0.1523 0.6878 0.6929 0.6547 0.7585 0.1258 0.6384 0.6490 0.1618 0.7609 0.6349 0.7645 0.6189 0.1851 0.6310 0.6539 0.1593 0.6789 0.6944 0.7523 0.6628 0 1 0 2 0 13 0 37 1 33 3 14 3 48 4 12 4 24 5 16 5 36 6 7 6 10 6 20 6 47 8 9 8 11 8 31 9 21 10 51 11 18 12 13 12 19 12 44 14 15 14 38 15 42 16 17 16 25 17 48 18 19 18 20 21 22 21 23 21 55 22 24 24 25 24 26 27 28 27 29 27 59 29 45 30 31 30 32 30 40 30 43 32 45 33 34 33 35 34 51 36 37 36 38 39 40 39 41 39 56 42 43 42 44 42 52 45 46 45 47 48 49 48 50 50 54 51 52 51 53 53 57 54 55 54 56 57 58 57 59 -0.030200661 -1525.635255167264 -1.51655 -0.26577 -1.78231 0.30357 0.36784 0.67141 0.52585 -0.25050 0.27535 1.92438 4.89139 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1631,-2.1961,-.523;-2.9466,-2.217,-1.4909;-4.035,-2.5953,-.4403;1.5197,-2.2962,1.0483;-2.6413,.068,1.538;-1.1121,-3.1295,2.3112;-.8802,2.2077,-3.0982;-1.3259,2.4296,-3.9221;-.5489,3.6465,1.1904;-.549,2.9802,1.902;-.7563,1.2286,-3.1152;-1.2488,3.358,.5647;-2.8376,.276,.5997;-3.0421,-.5844,.1753;1.2078,-2.2894,.1222;.7095,-1.4502,.0457;-.9506,-2.7286,3.195;.0127,-2.5586,3.1945;-2.3884,2.7557,-.6601;-2.5865,1.8862,-.2698;-1.8724,2.5614,-1.4607;-.1457,1.6358,3.1559;-.818,.9144,3.1572;-.2209,2.046,4.0238;-1.996,-.3265,3.1132;-1.6106,-1.2495,3.1502;-2.6172,-.2674,3.8463;3.5924,.7969,-2.5488;3.6907,.7593,-1.588;2.9616,1.5251,-2.6955;1.3397,2.281,-.122;.7267,2.9008,.3438;1.4612,2.6051,-1.0381;-2.4524,-2.2363,-3.0908;-1.7049,-1.5938,-3.0518;-2.0301,-3.0941,-3.201;-1.1696,-3.7499,.658;-1.8787,-3.2234,.2409;-.3418,-3.3143,.3794;3.3082,.5737,.5651;2.6185,1.2428,.3587;2.8907,-.266,.3405;-.1956,.0362,-.2039;.3072,.8826,-.1683;-1.0963,.2074,.1421;1.697,2.8615,-2.7761;1.8708,3.7787,-3.0087;.7551,2.6884,-3.0102;1.7398,-2.1915,2.8635;2.4249,-2.7252,3.2774;1.9702,-1.2463,3.0578;-.4709,-.4355,-2.8195;-.4423,-.2995,-1.84;.4308,-.7855,-3.0102;2.3323,.3716,3.2425;1.4695,.8308,3.1876;2.7506,.5212,2.3756;2.0625,-1.4418,-2.8998;2.0064,-1.8046,-2.0074;2.6251,-.6415,-2.7993; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2407.7591022058 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 2.925e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.084 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1631,-2.1961,-.523;-2.9466,-2.217,-1.4909;-4.035,-2.5953,-.4403;1.5197,-2.2962,1.0483;-2.6413,.068,1.538;-1.1121,-3.1295,2.3112;-.8802,2.2077,-3.0982;-1.3259,2.4296,-3.9221;-.5489,3.6465,1.1904;-.549,2.9802,1.902;-.7563,1.2286,-3.1152;-1.2488,3.358,.5647;-2.8376,.276,.5997;-3.0421,-.5844,.1753;1.2078,-2.2894,.1222;.7095,-1.4502,.0457;-.9506,-2.7286,3.195;.0127,-2.5586,3.1945;-2.3884,2.7557,-.6601;-2.5865,1.8862,-.2698;-1.8724,2.5614,-1.4607;-.1457,1.6358,3.1559;-.818,.9144,3.1572;-.2209,2.046,4.0238;-1.996,-.3265,3.1132;-1.6106,-1.2495,3.1502;-2.6172,-.2674,3.8463;3.5924,.7969,-2.5488;3.6907,.7593,-1.588;2.9616,1.5251,-2.6955;1.3397,2.281,-.122;.7267,2.9008,.3438;1.4612,2.6051,-1.0381;-2.4524,-2.2363,-3.0908;-1.7049,-1.5938,-3.0518;-2.0301,-3.0941,-3.201;-1.1696,-3.7499,.658;-1.8787,-3.2234,.2409;-.3418,-3.3143,.3794;3.3082,.5737,.5651;2.6185,1.2428,.3587;2.8907,-.266,.3405;-.1956,.0362,-.2039;.3072,.8826,-.1683;-1.0963,.2074,.1421;1.697,2.8615,-2.7761;1.8708,3.7787,-3.0087;.7551,2.6884,-3.0102;1.7398,-2.1915,2.8635;2.4249,-2.7252,3.2774;1.9702,-1.2463,3.0578;-.4709,-.4355,-2.8195;-.4423,-.2995,-1.84;.4308,-.7855,-3.0102;2.3323,.3716,3.2425;1.4695,.8308,3.1876;2.7506,.5212,2.3756;2.0625,-1.4418,-2.8998;2.0064,-1.8046,-2.0074;2.6251,-.6415,-2.7993; 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 4268 GEPOL Volume 2271.9092 GEPOL Surface-area 1719.4574 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1525.80760110 2407.75910221 -3933.56670330 -6906.70375537 2973.13705206 -0.13136052 -3041.89299629 1516.08539520 2.00641270 99.999947634201 99.999947634201 199.999895268401 -100.213047301662 -8.957756938369 -109.170804240030 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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36 38 39 40 39 41 39 56 42 43 42 44 42 52 45 46 45 47 48 49 48 50 50 54 51 52 51 53 53 57 54 55 54 56 57 58 57 59 -0.030189977 -1525.635284764573 -1.52848 -0.26771 -1.79619 0.31514 0.36960 0.68474 0.51358 -0.25184 0.26174 1.94002 4.93113 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1706,-2.201,-.5206;-2.9502,-2.2229,-1.4874;-4.0461,-2.5929,-.4428;1.5188,-2.2982,1.0474;-2.6395,.0633,1.5369;-1.1132,-3.129,2.3164;-.8801,2.2111,-3.1003;-1.3263,2.4338,-3.9237;-.5493,3.6462,1.1912;-.551,2.9784,1.9015;-.7561,1.2323,-3.1179;-1.2493,3.3575,.5656;-2.8354,.2717,.5984;-3.0426,-.5887,.1758;1.2064,-2.2934,.1223;.7116,-1.4519,.0447;-.9484,-2.7277,3.199;.0147,-2.5582,3.1953;-2.3895,2.7563,-.6604;-2.5865,1.886,-.2719;-1.874,2.5629,-1.4614;-.1454,1.6371,3.1592;-.8176,.9158,3.1609;-.2224,2.0474,4.0269;-1.996,-.3256,3.1133;-1.6106,-1.248,3.1516;-2.6194,-.266,3.8445;3.5935,.7999,-2.5534;3.6947,.7637,-1.593;2.9622,1.5275,-2.6998;1.3401,2.282,-.1235;.7258,2.9013,.3412;1.4623,2.6063,-1.0395;-2.4503,-2.2366,-3.0859;-1.7029,-1.5945,-3.0469;-2.0271,-3.0935,-3.198;-1.1754,-3.7473,.6612;-1.885,-3.2217,.2436;-.3476,-3.3135,.3811;3.3114,.5741,.5624;2.6164,1.2391,.3621;2.8957,-.2671,.3401;-.1952,.0342,-.2076;.3068,.8805,-.1706;-1.0963,.2025,.1387;1.6973,2.8651,-2.7768;1.8692,3.7833,-3.007;.7556,2.6926,-3.0121;1.741,-2.1935,2.8621;2.4264,-2.7268,3.2761;1.9709,-1.2484,3.0582;-.4675,-.4337,-2.8224;-.4385,-.2975,-1.8426;.4339,-.7842,-3.0124;2.3318,.37,3.2431;1.469,.8294,3.1915;2.7483,.5199,2.3755;2.0676,-1.4438,-2.8987;2.0105,-1.8037,-2.0053;2.629,-.6429,-2.7993; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2406.8784143490 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 2.929e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.068 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1706,-2.201,-.5206;-2.9502,-2.2229,-1.4874;-4.0461,-2.5929,-.4428;1.5188,-2.2982,1.0474;-2.6395,.0633,1.5369;-1.1132,-3.129,2.3164;-.8801,2.2111,-3.1003;-1.3263,2.4338,-3.9237;-.5493,3.6462,1.1912;-.551,2.9784,1.9015;-.7561,1.2323,-3.1179;-1.2493,3.3575,.5656;-2.8354,.2717,.5984;-3.0426,-.5887,.1758;1.2064,-2.2934,.1223;.7116,-1.4519,.0447;-.9484,-2.7277,3.199;.0147,-2.5582,3.1953;-2.3895,2.7563,-.6604;-2.5865,1.886,-.2719;-1.874,2.5629,-1.4614;-.1454,1.6371,3.1592;-.8176,.9158,3.1609;-.2224,2.0474,4.0269;-1.996,-.3256,3.1133;-1.6106,-1.248,3.1516;-2.6194,-.266,3.8445;3.5935,.7999,-2.5534;3.6947,.7637,-1.593;2.9622,1.5275,-2.6998;1.3401,2.282,-.1235;.7258,2.9013,.3412;1.4623,2.6063,-1.0395;-2.4503,-2.2366,-3.0859;-1.7029,-1.5945,-3.0469;-2.0271,-3.0935,-3.198;-1.1754,-3.7473,.6612;-1.885,-3.2217,.2436;-.3476,-3.3135,.3811;3.3114,.5741,.5624;2.6164,1.2391,.3621;2.8957,-.2671,.3401;-.1952,.0342,-.2076;.3068,.8805,-.1706;-1.0963,.2025,.1387;1.6973,2.8651,-2.7768;1.8692,3.7833,-3.007;.7556,2.6926,-3.0121;1.741,-2.1935,2.8621;2.4264,-2.7268,3.2761;1.9709,-1.2484,3.0582;-.4675,-.4337,-2.8224;-.4385,-.2975,-1.8426;.4339,-.7842,-3.0124;2.3318,.37,3.2431;1.469,.8294,3.1915;2.7483,.5199,2.3755;2.0676,-1.4438,-2.8987;2.0105,-1.8037,-2.0053;2.629,-.6429,-2.7993; 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 4272 GEPOL Volume 2272.3423 GEPOL Surface-area 1720.3760 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -1525.80741316 2406.87841435 -3932.68582751 -6904.94008765 2972.25426013 -0.13155556 -3041.89838255 1516.09096938 2.00640888 99.999938864866 99.999938864866 199.999877729731 -100.213638657059 -8.957534467733 -109.171173124792 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1791,-2.2054,-.5189;-2.9568,-2.227,-1.4853;-4.0558,-2.5953,-.4432;1.519,-2.3004,1.0457;-2.6373,.0595,1.5359;-1.1126,-3.1276,2.3204;-.8803,2.2146,-3.1025;-1.3263,2.4375,-3.926;-.5494,3.646,1.1908;-.5517,2.979,1.9019;-.7556,1.2361,-3.1205;-1.2499,3.357,.566;-2.8328,.2673,.5972;-3.0423,-.5933,.1759;1.205,-2.296,.1208;.7098,-1.4549,.0439;-.947,-2.7272,3.2031;.0163,-2.558,3.199;-2.3904,2.756,-.6608;-2.5875,1.8855,-.2734;-1.8745,2.5631,-1.4616;-.1459,1.6384,3.1613;-.8181,.9171,3.1625;-.2235,2.0482,4.0293;-1.9965,-.3249,3.1138;-1.6102,-1.2467,3.1537;-2.6212,-.265,3.8439;3.5955,.8039,-2.5586;3.6979,.7673,-1.5985;2.9642,1.5315,-2.704;1.3409,2.2814,-.1247;.7273,2.9001,.3414;1.4618,2.607,-1.0405;-2.4479,-2.2373,-3.0812;-1.7011,-1.5945,-3.0429;-2.0234,-3.0938,-3.1923;-1.1815,-3.7463,.6641;-1.8924,-3.2214,.2474;-.354,-3.3125,.3836;3.3125,.5721,.5657;2.6224,1.2399,.3586;2.8953,-.2671,.3387;-.1949,.0324,-.2105;.307,.8785,-.1725;-1.0966,.1998,.1352;1.6973,2.8694,-2.7772;1.8682,3.7882,-3.0064;.7558,2.6969,-3.0129;1.7417,-2.1958,2.8613;2.4276,-2.7287,3.2751;1.9712,-1.2507,3.0577;-.464,-.4316,-2.8253;-.4336,-.2938,-1.8456;.4367,-.7828,-3.0159;2.3298,.3682,3.2453;1.4674,.8283,3.1926;2.7481,.5183,2.3787;2.0726,-1.4448,-2.8983;2.0161,-1.8035,-2.0043;2.633,-.6431,-2.8004; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2405.9545021494 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 2.932e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.089 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1791,-2.2054,-.5189;-2.9568,-2.227,-1.4853;-4.0558,-2.5953,-.4432;1.519,-2.3004,1.0457;-2.6373,.0595,1.5359;-1.1126,-3.1276,2.3204;-.8803,2.2146,-3.1025;-1.3263,2.4375,-3.926;-.5494,3.646,1.1908;-.5517,2.979,1.9019;-.7556,1.2361,-3.1205;-1.2499,3.357,.566;-2.8328,.2673,.5972;-3.0423,-.5933,.1759;1.205,-2.296,.1208;.7098,-1.4549,.0439;-.947,-2.7272,3.2031;.0163,-2.558,3.199;-2.3904,2.756,-.6608;-2.5875,1.8855,-.2734;-1.8745,2.5631,-1.4616;-.1459,1.6384,3.1613;-.8181,.9171,3.1625;-.2235,2.0482,4.0293;-1.9965,-.3249,3.1138;-1.6102,-1.2467,3.1537;-2.6212,-.265,3.8439;3.5955,.8039,-2.5586;3.6979,.7673,-1.5985;2.9642,1.5315,-2.704;1.3409,2.2814,-.1247;.7273,2.9001,.3414;1.4618,2.607,-1.0405;-2.4479,-2.2373,-3.0812;-1.7011,-1.5945,-3.0429;-2.0234,-3.0938,-3.1923;-1.1815,-3.7463,.6641;-1.8924,-3.2214,.2474;-.354,-3.3125,.3836;3.3125,.5721,.5657;2.6224,1.2399,.3586;2.8953,-.2671,.3387;-.1949,.0324,-.2105;.307,.8785,-.1725;-1.0966,.1998,.1352;1.6973,2.8694,-2.7772;1.8682,3.7882,-3.0064;.7558,2.6969,-3.0129;1.7417,-2.1958,2.8613;2.4276,-2.7287,3.2751;1.9712,-1.2507,3.0577;-.464,-.4316,-2.8253;-.4336,-.2938,-1.8456;.4367,-.7828,-3.0159;2.3298,.3682,3.2453;1.4674,.8283,3.1926;2.7481,.5183,2.3787;2.0726,-1.4448,-2.8983;2.0161,-1.8035,-2.0043;2.633,-.6431,-2.8004; 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 4275 GEPOL Volume 2273.0790 GEPOL Surface-area 1721.3042 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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47 48 49 48 50 50 54 51 52 51 53 53 57 54 55 54 56 57 58 57 59 -0.030136253 -1525.635303394806 -1.54020 -0.27374 -1.81394 0.33157 0.37542 0.70699 0.50795 -0.24917 0.25879 1.96397 4.99201 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1835,-2.2075,-.5181;-2.9616,-2.2245,-1.4848;-4.0593,-2.5996,-.4427;1.516,-2.3032,1.0456;-2.6362,.059,1.5358;-1.1138,-3.1273,2.3233;-.8806,2.2163,-3.1034;-1.3263,2.439,-3.9271;-.5499,3.6465,1.1906;-.55,2.9794,1.9014;-.7535,1.2382,-3.1225;-1.2499,3.3576,.5653;-2.831,.2647,.5964;-3.0425,-.5961,.1763;1.204,-2.2965,.1193;.7084,-1.456,.0422;-.947,-2.7268,3.206;.0167,-2.5584,3.2009;-2.3908,2.7547,-.6609;-2.5866,1.8838,-.2735;-1.8746,2.5633,-1.462;-.1457,1.6379,3.1609;-.8186,.9173,3.1619;-.223,2.0487,4.0285;-1.997,-.3248,3.1144;-1.6099,-1.2462,3.1556;-2.6212,-.2644,3.8449;3.5977,.8068,-2.5596;3.6978,.7703,-1.5993;2.9652,1.5333,-2.7061;1.3405,2.281,-.1247;.7269,2.9,.3406;1.463,2.6067,-1.0402;-2.4462,-2.2381,-3.0785;-1.7002,-1.5942,-3.0418;-2.0212,-3.0947,-3.1888;-1.1845,-3.7463,.6672;-1.8963,-3.2236,.2495;-.3573,-3.313,.3841;3.3132,.5724,.564;2.6205,1.2385,.3607;2.8976,-.2683,.3399;-.1948,.0322,-.2116;.3066,.8787,-.1733;-1.0965,.1996,.1349;1.6972,2.8721,-2.7773;1.869,3.7906,-3.0069;.7555,2.6998,-3.0122;1.7418,-2.1967,2.8612;2.4276,-2.7295,3.2753;1.9707,-1.2514,3.0572;-.462,-.4303,-2.8265;-.4315,-.2948,-1.8464;.438,-.7821,-3.0181;2.3302,.3674,3.2447;1.4679,.8279,3.1931;2.7475,.5183,2.3778;2.076,-1.4438,-2.8996;2.0175,-1.8027,-2.0058;2.6359,-.6418,-2.8011; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2405.5454988700 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 2.932e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.067 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1835,-2.2075,-.5181;-2.9616,-2.2245,-1.4848;-4.0593,-2.5996,-.4427;1.516,-2.3032,1.0456;-2.6362,.059,1.5358;-1.1138,-3.1273,2.3233;-.8806,2.2163,-3.1034;-1.3263,2.439,-3.9271;-.5499,3.6465,1.1906;-.55,2.9794,1.9014;-.7535,1.2382,-3.1225;-1.2499,3.3576,.5653;-2.831,.2647,.5964;-3.0425,-.5961,.1763;1.204,-2.2965,.1193;.7084,-1.456,.0422;-.947,-2.7268,3.206;.0167,-2.5584,3.2009;-2.3908,2.7547,-.6609;-2.5866,1.8838,-.2735;-1.8746,2.5633,-1.462;-.1457,1.6379,3.1609;-.8186,.9173,3.1619;-.223,2.0487,4.0285;-1.997,-.3248,3.1144;-1.6099,-1.2462,3.1556;-2.6212,-.2644,3.8449;3.5977,.8068,-2.5596;3.6978,.7703,-1.5993;2.9652,1.5333,-2.7061;1.3405,2.281,-.1247;.7269,2.9,.3406;1.463,2.6067,-1.0402;-2.4462,-2.2381,-3.0785;-1.7002,-1.5942,-3.0418;-2.0212,-3.0947,-3.1888;-1.1845,-3.7463,.6672;-1.8963,-3.2236,.2495;-.3573,-3.313,.3841;3.3132,.5724,.564;2.6205,1.2385,.3607;2.8976,-.2683,.3399;-.1948,.0322,-.2116;.3066,.8787,-.1733;-1.0965,.1996,.1349;1.6972,2.8721,-2.7773;1.869,3.7906,-3.0069;.7555,2.6998,-3.0122;1.7418,-2.1967,2.8612;2.4276,-2.7295,3.2753;1.9707,-1.2514,3.0572;-.462,-.4303,-2.8265;-.4315,-.2948,-1.8464;.438,-.7821,-3.0181;2.3302,.3674,3.2447;1.4679,.8279,3.1931;2.7475,.5183,2.3778;2.076,-1.4438,-2.8996;2.0175,-1.8027,-2.0058;2.6359,-.6418,-2.8011; 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 4276 GEPOL Volume 2273.4076 GEPOL Surface-area 1721.7152 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1525.80712584 2405.54549887 -3931.35262471 -6902.29640663 2970.94378193 -0.13148184 -3041.88795480 1516.08082896 2.00641542 99.999928382495 99.999928382495 199.999856764989 -100.212442049032 -8.957078309271 -109.169520358303 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6192 0.7623 0.1399 0.1320 0.1791 0.6852 0.1267 0.6610 0.1379 0.6655 0.1626 0.7613 0.6346 0.1071 0.1558 0.6989 0.6708 0.1843 0.1165 0.1562 0.1541 0.6648 0.1078 0.1541 0.6686 0.1344 0.1290 0.6825 0.1994 0.1303 0.6954 0.7098 0.6403 0.7643 0.1360 0.1499 0.5975 0.7606 0.7369 0.6924 0.1568 0.1127 0.6279 0.6565 0.1364 0.1594 0.1441 0.6506 0.7731 0.1521 0.6872 0.6939 0.6562 0.7592 0.1253 0.6394 0.6476 0.1629 0.7610 0.6355 0.7644 0.6191 0.1848 0.6299 0.6565 0.1574 0.6790 0.6949 0.7525 0.6641 0 1 0 2 0 13 0 37 1 33 3 14 3 48 4 12 4 24 5 16 5 36 6 7 6 10 6 20 6 47 8 9 8 11 8 31 9 21 10 51 11 18 12 13 12 19 12 44 14 15 14 38 15 42 16 17 16 25 17 48 18 19 18 20 21 22 21 23 21 55 22 24 24 25 24 26 27 28 27 29 27 59 29 45 30 31 30 32 30 40 30 43 32 45 33 34 33 35 34 51 36 37 36 38 39 40 39 41 39 56 42 43 42 44 42 52 45 46 45 47 48 49 48 50 50 54 51 52 51 53 53 57 54 55 54 56 57 58 57 59 -0.030124609 -1525.635310030843 -1.54567 -0.27649 -1.82217 0.32934 0.37434 0.70368 0.51050 -0.24733 0.26317 1.97097 5.00981 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1835,-2.2075,-.5181;-2.9616,-2.2245,-1.4848;-4.0593,-2.5996,-.4427;1.516,-2.3032,1.0456;-2.6362,.059,1.5358;-1.1138,-3.1273,2.3233;-.8806,2.2163,-3.1034;-1.3263,2.439,-3.9271;-.5499,3.6465,1.1906;-.55,2.9794,1.9014;-.7535,1.2382,-3.1225;-1.2499,3.3576,.5653;-2.831,.2647,.5964;-3.0425,-.5961,.1763;1.204,-2.2965,.1193;.7084,-1.456,.0422;-.947,-2.7268,3.206;.0167,-2.5584,3.2009;-2.3908,2.7547,-.6609;-2.5866,1.8838,-.2735;-1.8746,2.5633,-1.462;-.1457,1.6379,3.1609;-.8186,.9173,3.1619;-.223,2.0487,4.0285;-1.997,-.3248,3.1144;-1.6099,-1.2462,3.1556;-2.6212,-.2644,3.8449;3.5977,.8068,-2.5596;3.6978,.7703,-1.5993;2.9652,1.5333,-2.7061;1.3405,2.281,-.1247;.7269,2.9,.3406;1.463,2.6067,-1.0402;-2.4462,-2.2381,-3.0785;-1.7002,-1.5942,-3.0418;-2.0212,-3.0947,-3.1888;-1.1845,-3.7463,.6672;-1.8963,-3.2236,.2495;-.3573,-3.313,.3841;3.3132,.5724,.564;2.6205,1.2385,.3607;2.8976,-.2683,.3399;-.1948,.0322,-.2116;.3066,.8787,-.1733;-1.0965,.1996,.1349;1.6972,2.8721,-2.7773;1.869,3.7906,-3.0069;.7555,2.6998,-3.0122;1.7418,-2.1967,2.8612;2.4276,-2.7295,3.2753;1.9707,-1.2514,3.0572;-.462,-.4303,-2.8265;-.4315,-.2948,-1.8464;.438,-.7821,-3.0181;2.3302,.3674,3.2447;1.4679,.8279,3.1931;2.7475,.5183,2.3778;2.076,-1.4438,-2.8996;2.0175,-1.8027,-2.0058;2.6359,-.6418,-2.8011; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2405.5454988700 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 2.932e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.069 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-3.1835,-2.2075,-.5181;-2.9616,-2.2245,-1.4848;-4.0593,-2.5996,-.4427;1.516,-2.3032,1.0456;-2.6362,.059,1.5358;-1.1138,-3.1273,2.3233;-.8806,2.2163,-3.1034;-1.3263,2.439,-3.9271;-.5499,3.6465,1.1906;-.55,2.9794,1.9014;-.7535,1.2382,-3.1225;-1.2499,3.3576,.5653;-2.831,.2647,.5964;-3.0425,-.5961,.1763;1.204,-2.2965,.1193;.7084,-1.456,.0422;-.947,-2.7268,3.206;.0167,-2.5584,3.2009;-2.3908,2.7547,-.6609;-2.5866,1.8838,-.2735;-1.8746,2.5633,-1.462;-.1457,1.6379,3.1609;-.8186,.9173,3.1619;-.223,2.0487,4.0285;-1.997,-.3248,3.1144;-1.6099,-1.2462,3.1556;-2.6212,-.2644,3.8449;3.5977,.8068,-2.5596;3.6978,.7703,-1.5993;2.9652,1.5333,-2.7061;1.3405,2.281,-.1247;.7269,2.9,.3406;1.463,2.6067,-1.0402;-2.4462,-2.2381,-3.0785;-1.7002,-1.5942,-3.0418;-2.0212,-3.0947,-3.1888;-1.1845,-3.7463,.6672;-1.8963,-3.2236,.2495;-.3573,-3.313,.3841;3.3132,.5724,.564;2.6205,1.2385,.3607;2.8976,-.2683,.3399;-.1948,.0322,-.2116;.3066,.8787,-.1733;-1.0965,.1996,.1349;1.6972,2.8721,-2.7773;1.869,3.7906,-3.0069;.7555,2.6998,-3.0122;1.7418,-2.1967,2.8612;2.4276,-2.7295,3.2753;1.9707,-1.2514,3.0572;-.462,-.4303,-2.8265;-.4315,-.2948,-1.8464;.438,-.7821,-3.0181;2.3302,.3674,3.2447;1.4679,.8279,3.1931;2.7475,.5183,2.3778;2.076,-1.4438,-2.8996;2.0175,-1.8027,-2.0058;2.6359,-.6418,-2.8011; 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 4276 GEPOL Volume 2273.4076 GEPOL Surface-area 1721.7152 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -1525.80717139 2405.54549887 -3931.35267026 -6902.29720486 2970.94453460 -0.13148997 -3041.88860750 1516.08143611 2.00641505 99.999928420490 99.999928420490 199.999856840980 -100.212381861901 -8.957074844450 -109.169456706351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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