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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1541,3.107,-1.9525;.2154,3.4538,.8716;2.1857,2.261,1.4648;3.4286,-.5246,.0791;4.3575,-.6009,-.1611;2.1943,1.404,-1.4619;2.1611,2.0592,-.74;3.0482,.1414,-.5384;1.3269,.9547,-1.417;-.7317,3.6728,.7715;-.8998,3.5712,-.1875;1.9592,3.0011,.8483;2.5856,3.7049,1.0396;-2.6792,.7804,-.9927;-2.6156,1.0495,-.0572;-3.122,-.1006,-.9734;-1.8974,-3.5176,-.6027;-1.2446,-3.2674,-1.2817;-1.4182,-3.3704,.2327;-2.0685,1.5292,1.6488;-1.5831,2.356,1.392;-2.699,1.7905,2.328;-3.8348,-1.6462,-.7883;-4.3104,-1.8719,-1.5912;-3.1205,-2.3228,-.7192;2.0276,-2.9531,-.0143;2.5067,-2.105,.0492;1.5256,-2.8918,-.8471;-.0824,-.0932,-1.0437;-1.0064,.2382,-1.124;.0629,-.1694,-.0765;-.1683,-2.8978,1.569;-.0504,-3.4735,2.3316;.6715,-2.963,1.0493;.0642,-.1927,1.7342;-.1391,-1.1449,1.829;-.7639,.313,1.8525;.2348,-2.5274,-2.1232;.1016,-1.609,-1.7879;.4312,-2.4424,-3.0615;2.5052,.8463,2.3637;3.0016,.3627,1.6787;-.2987,2.7037,-2.1287;1.6067,.4642,2.2889;-1.7426,2.353,-1.7958; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1463.5995165705 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.225e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.676 sec Total time needed 0.694 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1541,3.107,-1.9525;.2154,3.4538,.8716;2.1857,2.261,1.4648;3.4286,-.5246,.0791;4.3575,-.6009,-.1611;2.1943,1.404,-1.4619;2.1611,2.0592,-.74;3.0482,.1414,-.5384;1.3269,.9547,-1.417;-.7317,3.6728,.7715;-.8998,3.5712,-.1875;1.9592,3.0011,.8483;2.5856,3.7049,1.0396;-2.6792,.7804,-.9927;-2.6156,1.0495,-.0572;-3.122,-.1006,-.9734;-1.8974,-3.5176,-.6027;-1.2446,-3.2674,-1.2817;-1.4182,-3.3704,.2327;-2.0685,1.5292,1.6488;-1.5831,2.356,1.392;-2.699,1.7905,2.328;-3.8348,-1.6462,-.7883;-4.3104,-1.8719,-1.5912;-3.1205,-2.3228,-.7192;2.0276,-2.9531,-.0143;2.5067,-2.105,.0492;1.5256,-2.8918,-.8471;-.0824,-.0932,-1.0437;-1.0064,.2382,-1.124;.0629,-.1694,-.0765;-.1683,-2.8978,1.569;-.0504,-3.4735,2.3316;.6715,-2.963,1.0493;.0642,-.1927,1.7342;-.1391,-1.1449,1.829;-.7639,.313,1.8525;.2348,-2.5274,-2.1232;.1016,-1.609,-1.7879;.4312,-2.4424,-3.0615;2.5052,.8463,2.3637;3.0016,.3627,1.6787;-.2987,2.7037,-2.1287;1.6067,.4642,2.2889;-1.7426,2.353,-1.7958; 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 3223 GEPOL Volume 1720.8587 GEPOL Surface-area 1327.9287 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34399706 1463.59951657 -2607.94351363 -4496.69478638 1888.75127274 -0.09377062 -2281.41150293 1137.06750587 2.00639935 74.999976301599 74.999976301599 149.999952603198 -75.160049821552 -6.713076461248 -81.873126282799 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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3.7735 4.1698 4.4973 4.6177 4.6672 5.6322 5.9565 6.2008 6.4501 6.4876 6.8211 7.0268 7.7586 8.1638 8.4854 8.5705 8.8519 8.9987 9.1439 9.2405 9.3270 9.4204 9.6071 9.7501 9.7698 9.9316 10.0249 10.2528 21.6009 22.0677 22.3447 22.7082 22.7673 23.1663 23.4482 23.5782 23.7214 23.7721 24.2189 24.2493 24.4043 24.7508 24.7792 25.1282 25.1949 25.3354 25.4119 25.7770 26.0386 26.2493 26.3969 26.4366 26.9451 27.0785 27.3079 27.4814 27.6099 27.7448 28.0330 28.1486 28.3348 28.5656 28.8707 29.1150 29.2255 29.8481 29.9476 30.3091 30.4709 30.6472 30.6945 30.9519 31.1562 31.3353 31.5090 31.7899 31.9794 32.1198 32.2340 32.5935 32.6591 32.7666 32.9818 33.2717 33.4257 33.6542 33.7608 34.3327 34.4125 34.6827 35.0086 35.7107 35.9339 36.7108 37.1923 38.0415 38.1636 38.5157 39.1069 39.3191 39.9144 40.2428 40.5059 46.3951 47.1933 47.3871 47.7702 48.0014 48.1093 48.2035 48.2116 48.2567 48.3226 48.3257 48.3556 48.3966 48.4863 48.5000 48.5443 48.5724 48.5876 48.5999 48.6167 48.6413 48.6817 48.7369 48.7826 48.8106 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0.467881 -0.946572 0.453867 0.464155 -0.935869 0.453649 0.452894 -0.902122 0.469869 0.468100 -0.920255 0.457660 0.461285 -0.942634 0.455568 0.451827 -0.932769 0.463158 0.457928 -0.897058 0.469183 0.467157 -0.930271 0.468393 0.467035 -0.903783 0.474135 0.467231 -0.940339 0.450252 0.456474 0.459634 0.463477 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 O H H O H O H H 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 H H 8.8965 0.5438 0.5352 8.8926 0.5309 8.9456 0.5506 0.5391 0.5387 8.9457 0.5518 8.8987 0.5321 8.9466 0.5461 0.5358 8.9359 0.5464 0.5471 8.9021 0.5301 0.5319 8.9203 0.5423 0.5387 8.9426 0.5444 0.5482 8.9328 0.5368 0.5421 8.8971 0.5308 0.5328 8.9303 0.5316 0.5330 8.9038 0.5259 0.5328 8.9403 0.5497 0.5435 0.5404 0.5365 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6565 0.8152 0.8171 1.6893 0.7650 0.8071 1.6581 0.8030 0.8044 1.6789 0.7970 0.7677 1.6097 0.8181 0.7857 0.8109 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1370 0.7637 0.7149 0.6844 0.1312 0.6262 0.1820 0.7634 0.6455 0.1257 0.1175 0.6962 0.1647 0.6787 0.1241 0.1280 0.6877 0.1796 0.7642 0.6867 0.6454 0.1606 0.1246 0.1647 0.6966 0.7009 0.1662 0.1194 0.1164 0.6224 0.7640 0.1335 0.7756 0.6490 0.6896 0.6932 0.1715 0.1243 0.6456 0.6595 0.1543 0.1496 0.7633 0.6321 0.1406 0.6583 0.6651 0.1321 0.6349 0.7647 0.7016 0.6809 0 10 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 11 12 13 14 13 15 13 29 14 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020868887 -1144.217192321986 0.98094 0.06959 1.05053 -0.44332 -0.07587 -0.51919 -0.12544 0.07289 -0.05255 1.17300 2.98153 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.155,3.1043,-1.9511;.2164,3.4618,.8712;2.1858,2.2648,1.4675;3.4273,-.5233,.081;4.3549,-.6015,-.1627;2.1949,1.4034,-1.4578;2.1553,2.0589,-.7367;3.0456,.141,-.5374;1.3268,.9547,-1.4171;-.7328,3.6727,.7712;-.8999,3.5632,-.1856;1.957,3.0036,.8502;2.5876,3.7062,1.035;-2.6748,.7779,-.9895;-2.6124,1.0475,-.054;-3.1232,-.1011,-.9714;-1.8978,-3.5171,-.6038;-1.2462,-3.2641,-1.2822;-1.4158,-3.3727,.2303;-2.0659,1.53,1.6479;-1.5811,2.3572,1.3926;-2.6951,1.789,2.3283;-3.8374,-1.6456,-.7894;-4.3032,-1.8661,-1.6014;-3.1239,-2.3231,-.7156;2.0238,-2.9531,-.0137;2.5064,-2.1063,.0449;1.5249,-2.8915,-.8485;-.0815,-.0962,-1.0449;-1.0061,.2329,-1.1236;.0606,-.1761,-.0772;-.1705,-2.8989,1.5687;-.0516,-3.4742,2.331;.6728,-2.9553,1.0542;.0665,-.1921,1.7321;-.1377,-1.1446,1.8315;-.7608,.3152,1.8532;.2337,-2.5285,-2.1247;.1006,-1.6086,-1.7922;.4278,-2.4461,-3.0634;2.5044,.8495,2.3635;3.0008,.3673,1.6775;-.2953,2.7037,-2.1173;1.6064,.4662,2.2868;-1.7409,2.3473,-1.8027; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1463.9560103323 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.228e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.055 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.155,3.1043,-1.9511;.2164,3.4618,.8712;2.1858,2.2648,1.4675;3.4273,-.5233,.081;4.3549,-.6015,-.1627;2.1949,1.4034,-1.4578;2.1553,2.0589,-.7367;3.0456,.141,-.5374;1.3268,.9547,-1.4171;-.7328,3.6727,.7712;-.8999,3.5632,-.1856;1.957,3.0036,.8502;2.5876,3.7062,1.035;-2.6748,.7779,-.9895;-2.6124,1.0475,-.054;-3.1232,-.1011,-.9714;-1.8978,-3.5171,-.6038;-1.2462,-3.2641,-1.2822;-1.4158,-3.3727,.2303;-2.0659,1.53,1.6479;-1.5811,2.3572,1.3926;-2.6951,1.789,2.3283;-3.8374,-1.6456,-.7894;-4.3032,-1.8661,-1.6014;-3.1239,-2.3231,-.7156;2.0238,-2.9531,-.0137;2.5064,-2.1063,.0449;1.5249,-2.8915,-.8485;-.0815,-.0962,-1.0449;-1.0061,.2329,-1.1236;.0606,-.1761,-.0772;-.1705,-2.8989,1.5687;-.0516,-3.4742,2.331;.6728,-2.9553,1.0542;.0665,-.1921,1.7321;-.1377,-1.1446,1.8315;-.7608,.3152,1.8532;.2337,-2.5285,-2.1247;.1006,-1.6086,-1.7922;.4278,-2.4461,-3.0634;2.5044,.8495,2.3635;3.0008,.3673,1.6775;-.2953,2.7037,-2.1173;1.6064,.4662,2.2868;-1.7409,2.3473,-1.8027; 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 3223 GEPOL Volume 1720.6157 GEPOL Surface-area 1327.5316 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34421951 1463.95601033 -2608.30022985 -4497.40955675 1889.10932690 -0.09379654 -2281.41502238 1137.07080286 2.00639663 74.999984881289 74.999984881289 149.999969762577 -75.160197279503 -6.713273981130 -81.873471260634 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020879898 -1144.217289621881 0.99521 0.06848 1.06369 -0.43908 -0.07265 -0.51173 -0.13704 0.07406 -0.06298 1.18206 3.00456 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1517,3.0973,-1.9488;.2163,3.4685,.8711;2.1828,2.2747,1.4715;3.4236,-.5199,.0833;4.3494,-.6024,-.1655;2.1922,1.4023,-1.4512;2.1485,2.056,-.7288;3.0423,.1464,-.5333;1.3238,.9537,-1.4116;-.7344,3.6743,.7717;-.902,3.5553,-.1826;1.9527,3.0118,.852;2.5919,3.7106,1.0254;-2.6679,.7714,-.983;-2.6032,1.0418,-.0474;-3.1207,-.1061,-.965;-1.8992,-3.5151,-.6024;-1.2489,-3.2616,-1.2812;-1.4136,-3.3706,.2296;-2.0591,1.531,1.6471;-1.5764,2.36,1.3935;-2.6867,1.7851,2.33;-3.843,-1.6459,-.7937;-4.2912,-1.8525,-1.6213;-3.1281,-2.3222,-.72;2.0198,-2.951,-.0125;2.4999,-2.102,.0397;1.5213,-2.8906,-.8481;-.0817,-.1055,-1.0478;-1.0062,.225,-1.1217;.0612,-.1821,-.0796;-.1711,-2.8979,1.5707;-.0525,-3.4749,2.3313;.6672,-2.9631,1.0496;.072,-.1909,1.7278;-.1347,-1.1429,1.8348;-.754,.3191,1.8511;.2308,-2.5327,-2.1281;.0988,-1.6108,-1.7984;.419,-2.4537,-3.0681;2.5028,.8584,2.3616;2.9999,.3758,1.676;-.2876,2.6972,-2.0981;1.6058,.4724,2.2829;-1.7364,2.3384,-1.8077; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.6861297673 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.219e-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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1517,3.0973,-1.9488;.2163,3.4685,.8711;2.1828,2.2747,1.4715;3.4236,-.5199,.0833;4.3494,-.6024,-.1655;2.1922,1.4023,-1.4512;2.1485,2.056,-.7288;3.0423,.1464,-.5333;1.3238,.9537,-1.4116;-.7344,3.6743,.7717;-.902,3.5553,-.1826;1.9527,3.0118,.852;2.5919,3.7106,1.0254;-2.6679,.7714,-.983;-2.6032,1.0418,-.0474;-3.1207,-.1061,-.965;-1.8992,-3.5151,-.6024;-1.2489,-3.2616,-1.2812;-1.4136,-3.3706,.2296;-2.0591,1.531,1.6471;-1.5764,2.36,1.3935;-2.6867,1.7851,2.33;-3.843,-1.6459,-.7937;-4.2912,-1.8525,-1.6213;-3.1281,-2.3222,-.72;2.0198,-2.951,-.0125;2.4999,-2.102,.0397;1.5213,-2.8906,-.8481;-.0817,-.1055,-1.0478;-1.0062,.225,-1.1217;.0612,-.1821,-.0796;-.1711,-2.8979,1.5707;-.0525,-3.4749,2.3313;.6672,-2.9631,1.0496;.072,-.1909,1.7278;-.1347,-1.1429,1.8348;-.754,.3191,1.8511;.2308,-2.5327,-2.1281;.0988,-1.6108,-1.7984;.419,-2.4537,-3.0681;2.5028,.8584,2.3616;2.9999,.3758,1.676;-.2876,2.6972,-2.0981;1.6058,.4724,2.2829;-1.7364,2.3384,-1.8077; 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 3222 GEPOL Volume 1720.3661 GEPOL Surface-area 1326.6019 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34449677 1464.68612977 -2609.03062654 -4498.84064307 1889.81001653 -0.09409080 -2281.41683806 1137.07234128 2.00639551 74.999998119563 74.999998119563 149.999996239126 -75.160009536050 -6.713626756810 -81.873636292860 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020910471 -1144.217322710064 1.01063 0.06590 1.07653 -0.44191 -0.06552 -0.50742 -0.15396 0.07795 -0.07601 1.19255 3.03122 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1475,3.0936,-1.9476;.2158,3.4703,.872;2.1825,2.2785,1.4713;3.4212,-.5192,.0841;4.3466,-.6024,-.1662;2.1905,1.4027,-1.448;2.1446,2.057,-.7259;3.0391,.1471,-.5326;1.3228,.9526,-1.4094;-.7351,3.6754,.7727;-.9028,3.557,-.182;1.9511,3.0159,.8525;2.5926,3.7132,1.0222;-2.665,.7688,-.9802;-2.5993,1.0396,-.0446;-3.1196,-.1077,-.9621;-1.9008,-3.5141,-.6021;-1.2497,-3.2621,-1.281;-1.4154,-3.3693,.23;-2.0555,1.5303,1.6478;-1.5739,2.3603,1.3944;-2.683,1.7828,2.3316;-3.8443,-1.6452,-.7982;-4.2863,-1.8491,-1.6291;-3.1301,-2.3218,-.7217;2.0181,-2.9514,-.0137;2.4977,-2.1022,.0398;1.5202,-2.8904,-.8495;-.0814,-.109,-1.0489;-1.0065,.2215,-1.1213;.0625,-.1855,-.0807;-.1725,-2.8989,1.5703;-.0533,-3.4764,2.3307;.6687,-2.9572,1.0527;.074,-.1914,1.7263;-.1334,-1.1429,1.8336;-.7517,.3191,1.8489;.229,-2.5348,-2.1299;.0974,-1.613,-1.7995;.4146,-2.4558,-3.0705;2.5018,.8628,2.361;2.9998,.3803,1.676;-.2842,2.6918,-2.0942;1.6052,.4755,2.2816;-1.7336,2.3358,-1.8054; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.9917198918 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.212e-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 0.014 sec Total time needed 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1475,3.0936,-1.9476;.2158,3.4703,.872;2.1825,2.2785,1.4713;3.4212,-.5192,.0841;4.3466,-.6024,-.1662;2.1905,1.4027,-1.448;2.1446,2.057,-.7259;3.0391,.1471,-.5326;1.3228,.9526,-1.4094;-.7351,3.6754,.7727;-.9028,3.557,-.182;1.9511,3.0159,.8525;2.5926,3.7132,1.0222;-2.665,.7688,-.9802;-2.5993,1.0396,-.0446;-3.1196,-.1077,-.9621;-1.9008,-3.5141,-.6021;-1.2497,-3.2621,-1.281;-1.4154,-3.3693,.23;-2.0555,1.5303,1.6478;-1.5739,2.3603,1.3944;-2.683,1.7828,2.3316;-3.8443,-1.6452,-.7982;-4.2863,-1.8491,-1.6291;-3.1301,-2.3218,-.7217;2.0181,-2.9514,-.0137;2.4977,-2.1022,.0398;1.5202,-2.8904,-.8495;-.0814,-.109,-1.0489;-1.0065,.2215,-1.1213;.0625,-.1855,-.0807;-.1725,-2.8989,1.5703;-.0533,-3.4764,2.3307;.6687,-2.9572,1.0527;.074,-.1914,1.7263;-.1334,-1.1429,1.8336;-.7517,.3191,1.8489;.229,-2.5348,-2.1299;.0974,-1.613,-1.7995;.4146,-2.4558,-3.0705;2.5018,.8628,2.361;2.9998,.3803,1.676;-.2842,2.6918,-2.0942;1.6052,.4755,2.2816;-1.7336,2.3358,-1.8054; 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 3222 GEPOL Volume 1720.2374 GEPOL Surface-area 1326.1626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34450625 1464.99171989 -2609.33622614 -4499.43446450 1890.09823836 -0.09409704 -2281.41303073 1137.06852448 2.00639889 75.000004067246 75.000004067246 150.000008134491 -75.159981970224 -6.713764398420 -81.873746368644 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8963 0.4566 0.4652 -0.8932 0.4687 -0.9449 0.4494 0.4613 0.4617 -0.9458 0.4482 -0.8987 0.4680 -0.9474 0.4544 0.4640 -0.9362 0.4532 0.4525 -0.9022 0.4705 0.4682 -0.9194 0.4579 0.4613 -0.9420 0.4552 0.4516 -0.9336 0.4634 0.4578 -0.8973 0.4690 0.4674 -0.9298 0.4684 0.4674 -0.9043 0.4746 0.4669 -0.9406 0.4500 0.4560 0.4597 0.4633 1.6466 0.8156 0.8113 1.6897 0.7650 1.6017 0.8219 0.8144 0.8085 1.5979 0.8236 1.6856 0.7657 1.6210 0.8143 0.8140 1.6082 0.8165 0.8159 1.6817 0.8036 0.7662 1.6222 0.7741 0.8156 1.6010 0.8167 0.8177 1.6557 0.8151 0.8171 1.6890 0.7652 0.8068 1.6593 0.8027 0.8040 1.6783 0.7963 0.7680 1.6097 0.8184 0.7865 0.8108 0.7980 1.6466 0.8156 0.8113 1.6897 0.7650 1.6017 0.8219 0.8144 0.8085 1.5979 0.8236 1.6856 0.7657 1.6210 0.8143 0.8140 1.6082 0.8165 0.8159 1.6817 0.8036 0.7662 1.6222 0.7741 0.8156 1.6010 0.8167 0.8177 1.6557 0.8151 0.8171 1.6890 0.7652 0.8068 1.6593 0.8027 0.8040 1.6783 0.7963 0.7680 1.6097 0.8184 0.7865 0.8108 0.7980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1376 0.7632 0.7155 0.6835 0.1320 0.6250 0.1827 0.7638 0.6436 0.1261 0.1179 0.6955 0.1662 0.6783 0.1248 0.1280 0.6874 0.1810 0.7641 0.6849 0.6441 0.1627 0.1261 0.1661 0.6964 0.7010 0.1657 0.1203 0.1170 0.6205 0.7638 0.1343 0.7753 0.6493 0.6898 0.6936 0.1717 0.1241 0.6435 0.6592 0.1553 0.1500 0.7635 0.6316 0.1400 0.6587 0.6638 0.1332 0.6333 0.7649 0.7015 0.6799 0 10 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 11 12 13 14 13 15 13 29 14 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020923489 -1144.217232289278 1.01583 0.06498 1.08081 -0.43670 -0.06321 -0.49991 -0.15236 0.07892 -0.07344 1.19309 3.03259 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1412,3.0882,-1.9445;.2155,3.4734,.8741;2.1811,2.2832,1.4699;3.4171,-.5181,.0848;4.3426,-.6021,-.1652;2.1869,1.4038,-1.4445;2.1419,2.0596,-.7235;3.0352,.1482,-.5326;1.3197,.9528,-1.4059;-.7358,3.677,.7748;-.9031,3.5611,-.1812;1.9505,3.0208,.8509;2.5902,3.7184,1.0219;-2.6611,.7667,-.9766;-2.5952,1.0364,-.0406;-3.1167,-.1091,-.9604;-1.9029,-3.5137,-.6017;-1.251,-3.263,-1.281;-1.4191,-3.3673,.2313;-2.0494,1.5279,1.6499;-1.5691,2.3591,1.3957;-2.6778,1.7796,2.3338;-3.8427,-1.6433,-.8058;-4.2863,-1.8483,-1.6332;-3.1302,-2.3212,-.7283;2.0155,-2.95,-.0148;2.4884,-2.0974,.0437;1.5187,-2.8914,-.8513;-.0809,-.1129,-1.0511;-1.007,.2172,-1.1224;.0642,-.1919,-.0832;-.1742,-2.8991,1.5709;-.0552,-3.4768,2.3314;.6667,-2.9586,1.0524;.0791,-.1925,1.7225;-.128,-1.1432,1.8309;-.7466,.3178,1.8454;.2258,-2.5382,-2.1321;.0945,-1.6168,-1.8004;.4112,-2.4591,-3.0729;2.5013,.8696,2.3607;2.9999,.387,1.6761;-.2791,2.687,-2.094;1.605,.4813,2.2812;-1.7272,2.3304,-1.8005; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1465.5453808752 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.202e-02 Time for diagonalization 0.015 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1412,3.0882,-1.9445;.2155,3.4734,.8741;2.1811,2.2832,1.4699;3.4171,-.5181,.0848;4.3426,-.6021,-.1652;2.1869,1.4038,-1.4445;2.1419,2.0596,-.7235;3.0352,.1482,-.5326;1.3197,.9528,-1.4059;-.7358,3.677,.7748;-.9031,3.5611,-.1812;1.9505,3.0208,.8509;2.5902,3.7184,1.0219;-2.6611,.7667,-.9766;-2.5952,1.0364,-.0406;-3.1167,-.1091,-.9604;-1.9029,-3.5137,-.6017;-1.251,-3.263,-1.281;-1.4191,-3.3673,.2313;-2.0494,1.5279,1.6499;-1.5691,2.3591,1.3957;-2.6778,1.7796,2.3338;-3.8427,-1.6433,-.8058;-4.2863,-1.8483,-1.6332;-3.1302,-2.3212,-.7283;2.0155,-2.95,-.0148;2.4884,-2.0974,.0437;1.5187,-2.8914,-.8513;-.0809,-.1129,-1.0511;-1.007,.2172,-1.1224;.0642,-.1919,-.0832;-.1742,-2.8991,1.5709;-.0552,-3.4768,2.3314;.6667,-2.9586,1.0524;.0791,-.1925,1.7225;-.128,-1.1432,1.8309;-.7466,.3178,1.8454;.2258,-2.5382,-2.1321;.0945,-1.6168,-1.8004;.4112,-2.4591,-3.0729;2.5013,.8696,2.3607;2.9999,.387,1.6761;-.2791,2.687,-2.094;1.605,.4813,2.2812;-1.7272,2.3304,-1.8005; 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 3224 GEPOL Volume 1719.9030 GEPOL Surface-area 1325.3757 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34478805 1465.54538088 -2609.89016892 -4500.54510179 1890.65493287 -0.09390006 -2281.41902602 1137.07423797 2.00639409 75.000024410747 75.000024410747 150.000048821494 -75.160499717404 -6.714049672043 -81.874549389446 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.6555 0.8148 0.8170 1.6890 0.7652 0.8067 1.6590 0.8029 0.8039 1.6780 0.7962 0.7680 1.6099 0.8184 0.7868 0.8107 0.7980 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1375 0.7630 0.7152 0.6832 0.1321 0.6245 0.1830 0.7639 0.6431 0.1261 0.1178 0.6951 0.1665 0.6776 0.1252 0.1284 0.6873 0.1814 0.7640 0.6845 0.6433 0.1634 0.1263 0.1665 0.6960 0.7010 0.1659 0.1206 0.1169 0.6200 0.7637 0.1347 0.7753 0.6489 0.6895 0.6938 0.1718 0.1240 0.6426 0.6588 0.1557 0.1500 0.7635 0.6314 0.1402 0.6586 0.6633 0.1333 0.6328 0.7648 0.7016 0.6797 0 10 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 11 12 13 14 13 15 13 29 14 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020943210 -1144.217364254360 1.00461 0.06143 1.06604 -0.43804 -0.06205 -0.50009 -0.14631 0.08032 -0.06599 1.17935 2.99768 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1352,3.0822,-1.9428;.2145,3.479,.8768;2.1799,2.29,1.4698;3.4126,-.5159,.0863;4.3374,-.6021,-.1657;2.1824,1.4049,-1.4401;2.1356,2.0619,-.72;3.0308,.1517,-.5302;1.3161,.9518,-1.4036;-.7374,3.6794,.7761;-.9032,3.5615,-.1803;1.9481,3.0272,.8504;2.5898,3.724,1.0172;-2.6563,.7633,-.9722;-2.5892,1.0324,-.036;-3.1154,-.1109,-.9573;-1.906,-3.5125,-.6014;-1.2537,-3.2637,-1.2814;-1.4221,-3.3669,.2318;-2.0413,1.5257,1.652;-1.5644,2.359,1.3969;-2.6697,1.7747,2.337;-3.8445,-1.6425,-.8136;-4.2782,-1.8438,-1.6473;-3.1325,-2.3203,-.7303;2.011,-2.9476,-.0143;2.4826,-2.0944,.046;1.5159,-2.8907,-.8518;-.081,-.1186,-1.0539;-1.0074,.2126,-1.1231;.0668,-.1962,-.0864;-.1769,-2.8997,1.572;-.0575,-3.478,2.332;.6627,-2.9612,1.0514;.0857,-.1944,1.7177;-.1229,-1.1442,1.8299;-.739,.3176,1.8417;.2216,-2.5428,-2.1344;.0923,-1.621,-1.8027;.4049,-2.4649,-3.0758;2.5006,.8781,2.3602;3.001,.3956,1.677;-.2719,2.6815,-2.0865;1.6056,.4866,2.2805;-1.721,2.3244,-1.7965; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.1076980047 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.193e-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 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1352,3.0822,-1.9428;.2145,3.479,.8768;2.1799,2.29,1.4698;3.4126,-.5159,.0863;4.3374,-.6021,-.1657;2.1824,1.4049,-1.4401;2.1356,2.0619,-.72;3.0308,.1517,-.5302;1.3161,.9518,-1.4036;-.7374,3.6794,.7761;-.9032,3.5615,-.1803;1.9481,3.0272,.8504;2.5898,3.724,1.0172;-2.6563,.7633,-.9722;-2.5892,1.0324,-.036;-3.1154,-.1109,-.9573;-1.906,-3.5125,-.6014;-1.2537,-3.2637,-1.2814;-1.4221,-3.3669,.2318;-2.0413,1.5257,1.652;-1.5644,2.359,1.3969;-2.6697,1.7747,2.337;-3.8445,-1.6425,-.8136;-4.2782,-1.8438,-1.6473;-3.1325,-2.3203,-.7303;2.011,-2.9476,-.0143;2.4826,-2.0944,.046;1.5159,-2.8907,-.8518;-.081,-.1186,-1.0539;-1.0074,.2126,-1.1231;.0668,-.1962,-.0864;-.1769,-2.8997,1.572;-.0575,-3.478,2.332;.6627,-2.9612,1.0514;.0857,-.1944,1.7177;-.1229,-1.1442,1.8299;-.739,.3176,1.8417;.2216,-2.5428,-2.1344;.0923,-1.621,-1.8027;.4049,-2.4649,-3.0758;2.5006,.8781,2.3602;3.001,.3956,1.677;-.2719,2.6815,-2.0865;1.6056,.4866,2.2805;-1.721,2.3244,-1.7965; 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 3222 GEPOL Volume 1719.6816 GEPOL Surface-area 1324.5104 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34497556 1466.10769800 -2610.45267356 -4501.66410156 1891.21142800 -0.09384964 -2281.41532603 1137.07035047 2.00639769 75.000041626762 75.000041626762 150.000083253523 -75.160226559099 -6.714289763926 -81.874516323025 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.6551 0.8147 0.8169 1.6889 0.7653 0.8066 1.6591 0.8030 0.8038 1.6778 0.7961 0.7681 1.6101 0.8184 0.7873 0.8107 0.7981 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1375 0.7628 0.7150 0.6829 0.1322 0.6241 0.1832 0.7640 0.6426 0.1262 0.1177 0.6945 0.1669 0.6769 0.1256 0.1288 0.6873 0.1819 0.7640 0.6841 0.6425 0.1641 0.1265 0.1671 0.6956 0.7010 0.1660 0.1210 0.1169 0.6195 0.7637 0.1350 0.7752 0.6488 0.6892 0.6939 0.1718 0.1238 0.6417 0.6584 0.1559 0.1502 0.7635 0.6312 0.1404 0.6586 0.6629 0.1335 0.6323 0.7649 0.7018 0.6795 0 10 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 11 12 13 14 13 15 13 29 14 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020964513 -1144.217377628368 1.01622 0.05963 1.07586 -0.43886 -0.06095 -0.49981 -0.14228 0.08223 -0.06005 1.18780 3.01916 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1352,3.0822,-1.9428;.2145,3.479,.8768;2.1799,2.29,1.4698;3.4126,-.5159,.0863;4.3374,-.6021,-.1657;2.1824,1.4049,-1.4401;2.1356,2.0619,-.72;3.0308,.1517,-.5302;1.3161,.9518,-1.4036;-.7374,3.6794,.7761;-.9032,3.5615,-.1803;1.9481,3.0272,.8504;2.5898,3.724,1.0172;-2.6563,.7633,-.9722;-2.5892,1.0324,-.036;-3.1154,-.1109,-.9573;-1.906,-3.5125,-.6014;-1.2537,-3.2637,-1.2814;-1.4221,-3.3669,.2318;-2.0413,1.5257,1.652;-1.5644,2.359,1.3969;-2.6697,1.7747,2.337;-3.8445,-1.6425,-.8136;-4.2782,-1.8438,-1.6473;-3.1325,-2.3203,-.7303;2.011,-2.9476,-.0143;2.4826,-2.0944,.046;1.5159,-2.8907,-.8518;-.081,-.1186,-1.0539;-1.0074,.2126,-1.1231;.0668,-.1962,-.0864;-.1769,-2.8997,1.572;-.0575,-3.478,2.332;.6627,-2.9612,1.0514;.0857,-.1944,1.7177;-.1229,-1.1442,1.8299;-.739,.3176,1.8417;.2216,-2.5428,-2.1344;.0923,-1.621,-1.8027;.4049,-2.4649,-3.0758;2.5006,.8781,2.3602;3.001,.3956,1.677;-.2719,2.6815,-2.0865;1.6056,.4866,2.2805;-1.721,2.3244,-1.7965; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.1076980047 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.193e-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 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.1352,3.0822,-1.9428;.2145,3.479,.8768;2.1799,2.29,1.4698;3.4126,-.5159,.0863;4.3374,-.6021,-.1657;2.1824,1.4049,-1.4401;2.1356,2.0619,-.72;3.0308,.1517,-.5302;1.3161,.9518,-1.4036;-.7374,3.6794,.7761;-.9032,3.5615,-.1803;1.9481,3.0272,.8504;2.5898,3.724,1.0172;-2.6563,.7633,-.9722;-2.5892,1.0324,-.036;-3.1154,-.1109,-.9573;-1.906,-3.5125,-.6014;-1.2537,-3.2637,-1.2814;-1.4221,-3.3669,.2318;-2.0413,1.5257,1.652;-1.5644,2.359,1.3969;-2.6697,1.7747,2.337;-3.8445,-1.6425,-.8136;-4.2782,-1.8438,-1.6473;-3.1325,-2.3203,-.7303;2.011,-2.9476,-.0143;2.4826,-2.0944,.046;1.5159,-2.8907,-.8518;-.081,-.1186,-1.0539;-1.0074,.2126,-1.1231;.0668,-.1962,-.0864;-.1769,-2.8997,1.572;-.0575,-3.478,2.332;.6627,-2.9612,1.0514;.0857,-.1944,1.7177;-.1229,-1.1442,1.8299;-.739,.3176,1.8417;.2216,-2.5428,-2.1344;.0923,-1.621,-1.8027;.4049,-2.4649,-3.0758;2.5006,.8781,2.3602;3.001,.3956,1.677;-.2719,2.6815,-2.0865;1.6056,.4866,2.2805;-1.721,2.3244,-1.7965; 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 3222 GEPOL Volume 1719.6816 GEPOL Surface-area 1324.5104 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34498705 1466.10769800 -2610.45268505 -4501.66507611 1891.21239105 -0.09384989 -2281.41626382 1137.07127678 2.00639688 75.000041625478 75.000041625478 150.000083250957 -75.160252106235 -6.714291192538 -81.874543298772 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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