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:1.9262,2.2543,-.9493;-.863,3.4142,-.4417;-.8371,.9532,.7798;-.8754,-.2582,3.8208;-1.081,-1.0771,3.3208;-1.245,-2.5273,2.3056;-1.762,-2.365,1.4796;-1.3216,-.3479,4.6685;-1.5879,-3.3427,2.6856;-.5279,3.442,-1.3439;-1.1181,2.8299,-1.8428;-.6927,.2691,.0782;-.4322,.7513,-.7135;-.9463,1.9771,2.1327;-1.0127,1.2632,2.7957;.0037,2.206,2.1235;-2.4551,-1.8584,-.0154;-1.9876,-1.0011,-.0241;-2.0123,-2.3442,-.7347;1.9346,-.1555,3.2197;1.0499,-.1429,3.6235;1.8023,-.7334,2.4423;-.9452,-2.7263,-2.2217;.012,-2.7393,-1.9733;-1.0744,-3.4836,-2.801;1.9806,.0938,-2.517;2.6203,.3138,-3.2008;1.9814,.8631,-1.8923;-2.1693,1.7592,-2.6986;-1.5975,1.0097,-2.9935;-2.392,2.2293,-3.5084;1.8239,2.1846,1.8863;1.9453,1.3452,2.3943;2.3232,2.8547,2.3636;-.5816,-.2404,-3.5309;-.8132,-1.0966,-3.126;.3262,-.0645,-3.2111;1.6575,-2.5571,-1.5296;1.8624,-1.6909,-1.9251;1.5257,-2.3432,-.5838;1.1079,-1.6184,1.0049;.4484,-2.1618,1.4711;1.0549,2.6726,-1.1242;.5658,-.8819,.6472;1.951,2.1407,.0182; 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 1462.9914889793 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 3.147e-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:1.9262,2.2543,-.9493;-.863,3.4142,-.4417;-.8371,.9532,.7798;-.8754,-.2582,3.8208;-1.081,-1.0771,3.3208;-1.245,-2.5273,2.3056;-1.762,-2.365,1.4796;-1.3216,-.3479,4.6685;-1.5879,-3.3427,2.6856;-.5279,3.442,-1.3439;-1.1181,2.8299,-1.8428;-.6927,.2691,.0782;-.4322,.7513,-.7135;-.9463,1.9771,2.1327;-1.0127,1.2632,2.7957;.0037,2.206,2.1235;-2.4551,-1.8584,-.0154;-1.9876,-1.0011,-.0241;-2.0123,-2.3442,-.7347;1.9346,-.1555,3.2197;1.0499,-.1429,3.6235;1.8023,-.7334,2.4423;-.9452,-2.7263,-2.2217;.012,-2.7393,-1.9733;-1.0744,-3.4836,-2.801;1.9806,.0938,-2.517;2.6203,.3138,-3.2008;1.9814,.8631,-1.8923;-2.1693,1.7592,-2.6986;-1.5975,1.0097,-2.9935;-2.392,2.2293,-3.5084;1.8239,2.1846,1.8863;1.9453,1.3452,2.3943;2.3232,2.8547,2.3636;-.5816,-.2404,-3.5309;-.8132,-1.0966,-3.126;.3262,-.0645,-3.2111;1.6575,-2.5571,-1.5296;1.8624,-1.6909,-1.9251;1.5257,-2.3432,-.5838;1.1079,-1.6184,1.0049;.4484,-2.1618,1.4711;1.0549,2.6726,-1.1242;.5658,-.8819,.6472;1.951,2.1407,.0182; 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 3220 GEPOL Volume 1731.4868 GEPOL Surface-area 1343.3810 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33880600 1462.99148898 -2607.33029498 -4495.86877778 1888.53848280 -0.09966583 -2281.39572738 1137.05692138 2.00640415 74.999949352243 74.999949352243 149.999898704486 -75.156870118487 -6.709865849631 -81.866735968118 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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3.6537 4.2118 4.4595 4.7531 5.0096 5.3042 5.5367 6.1790 6.4137 6.5170 6.8126 7.0334 7.5376 7.7673 8.2499 8.7186 8.7892 8.8181 8.9875 9.0852 9.3273 9.3363 9.5068 9.6286 9.7456 9.8827 10.1703 10.1987 21.2498 21.6398 22.3956 22.6041 22.8761 22.9866 23.0782 23.3922 23.5837 23.9112 24.0651 24.1443 24.3594 24.6671 24.8115 25.0176 25.1492 25.4376 25.6268 25.7792 25.9432 26.3078 26.4517 26.6146 26.7433 26.9065 27.0204 27.3212 27.4400 27.5955 27.9245 28.0364 28.2604 28.7499 28.9263 29.2949 29.4076 29.6846 29.7798 29.9769 30.3081 30.4718 30.6056 30.7898 30.9149 31.2389 31.3814 31.5478 31.7681 32.1719 32.2981 32.3191 32.5646 32.8702 32.9599 33.2682 33.4001 33.6437 33.7652 34.3043 34.4093 34.6395 34.7454 35.4075 35.8994 36.2262 37.2738 37.7934 38.0607 38.2518 38.7938 39.1217 39.4161 40.0072 40.2975 46.8558 47.1764 47.5168 47.5952 47.8946 48.0260 48.1730 48.1954 48.2701 48.2843 48.3110 48.3987 48.4457 48.4550 48.4941 48.5358 48.5525 48.6092 48.6286 48.6399 48.6647 48.7050 48.7527 48.7996 48.8189 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0.457935 -0.937911 0.456806 0.453208 -0.938517 0.456792 0.453229 -0.932207 0.450022 0.456463 -0.901296 0.463612 0.465948 -0.904001 0.465546 0.474379 -0.922658 0.464902 0.456642 -0.900669 0.466822 0.466803 -0.947766 0.449873 0.455783 -0.940673 0.453060 0.457594 -0.913987 0.460585 0.455164 0.462873 0.453327 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 8.9493 0.5467 0.5337 8.8969 0.5304 8.9027 0.5333 0.5313 0.5304 8.9187 0.5385 8.9057 0.5421 8.9379 0.5432 0.5468 8.9385 0.5432 0.5468 8.9322 0.5500 0.5435 8.9013 0.5364 0.5341 8.9040 0.5345 0.5256 8.9227 0.5351 0.5434 8.9007 0.5332 0.5332 8.9478 0.5501 0.5442 8.9407 0.5469 0.5424 8.9140 0.5394 0.5448 0.5371 0.5467 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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1.6188 0.8114 0.7755 1.6810 0.8088 0.7669 1.5946 0.8214 0.8167 1.6073 0.8148 0.8129 1.6793 0.8058 0.8196 0.8092 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1709 0.6682 0.6983 0.7729 0.6251 0.1829 0.6585 0.7637 0.1210 0.1050 0.1383 0.6339 0.7625 0.1070 0.1715 0.6531 0.1497 0.1611 0.7423 0.1202 0.1366 0.6910 0.6868 0.1295 0.6915 0.7016 0.1157 0.7105 0.6856 0.1736 0.1296 0.6319 0.7662 0.1267 0.1759 0.7659 0.6270 0.1347 0.1100 0.6452 0.7760 0.1642 0.6310 0.7653 0.1164 0.6946 0.6801 0.7032 0.6821 0.1318 0.6967 0.6646 0 27 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 14 3 20 4 5 5 6 5 8 5 41 6 16 9 10 9 42 10 28 11 12 11 17 11 43 13 14 13 15 15 31 16 17 16 18 18 22 19 20 19 21 19 32 21 40 22 23 22 24 22 35 23 37 25 26 25 27 25 36 25 38 28 29 28 30 29 34 31 32 31 33 31 44 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020961950 -1144.215717198406 -0.33667 -0.03659 -0.37326 -0.87047 -0.21616 -1.08663 1.19338 0.40100 1.59438 1.96523 4.99521 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:1.9275,2.2537,-.9489;-.8625,3.4095,-.4377;-.8347,.9494,.7804;-.8767,-.2577,3.8198;-1.0808,-1.0789,3.3234;-1.2446,-2.5266,2.3049;-1.7628,-2.3648,1.4797;-1.3194,-.3469,4.669;-1.5821,-3.3448,2.6816;-.5277,3.4398,-1.3394;-1.1165,2.8269,-1.8384;-.694,.268,.0766;-.4299,.7512,-.7124;-.9479,1.9776,2.1304;-1.0107,1.2643,2.7946;.0013,2.209,2.1188;-2.4549,-1.8587,-.0146;-1.987,-1.0017,-.023;-2.0126,-2.3443,-.7343;1.9329,-.1534,3.2201;1.0481,-.1422,3.6238;1.801,-.731,2.4423;-.9458,-2.725,-2.2225;.0112,-2.7386,-1.9732;-1.0753,-3.4834,-2.8003;1.9791,.0935,-2.517;2.62,.3123,-3.2004;1.9807,.8628,-1.8923;-2.1676,1.7602,-2.6985;-1.5966,1.0099,-2.9931;-2.3891,2.2302,-3.5081;1.8215,2.1843,1.8863;1.946,1.3443,2.3925;2.3224,2.854,2.362;-.5817,-.241,-3.5334;-.8135,-1.0965,-3.1276;.3256,-.0648,-3.2125;1.6558,-2.556,-1.5286;1.8609,-1.6903,-1.9253;1.5247,-2.3407,-.5832;1.1074,-1.6169,1.0063;.4482,-2.1613,1.4721;1.0584,2.6745,-1.1259;.5637,-.8822,.647;1.9503,2.1417,.0183; 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 1463.3035766652 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 3.143e-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:1.9275,2.2537,-.9489;-.8625,3.4095,-.4377;-.8347,.9494,.7804;-.8767,-.2577,3.8198;-1.0808,-1.0789,3.3234;-1.2446,-2.5266,2.3049;-1.7628,-2.3648,1.4797;-1.3194,-.3469,4.669;-1.5821,-3.3448,2.6816;-.5277,3.4398,-1.3394;-1.1165,2.8269,-1.8384;-.694,.268,.0766;-.4299,.7512,-.7124;-.9479,1.9776,2.1304;-1.0107,1.2643,2.7946;.0013,2.209,2.1188;-2.4549,-1.8587,-.0146;-1.987,-1.0017,-.023;-2.0126,-2.3443,-.7343;1.9329,-.1534,3.2201;1.0481,-.1422,3.6238;1.801,-.731,2.4423;-.9458,-2.725,-2.2225;.0112,-2.7386,-1.9732;-1.0753,-3.4834,-2.8003;1.9791,.0935,-2.517;2.62,.3123,-3.2004;1.9807,.8628,-1.8923;-2.1676,1.7602,-2.6985;-1.5966,1.0099,-2.9931;-2.3891,2.2302,-3.5081;1.8215,2.1843,1.8863;1.946,1.3443,2.3925;2.3224,2.854,2.362;-.5817,-.241,-3.5334;-.8135,-1.0965,-3.1276;.3256,-.0648,-3.2125;1.6558,-2.556,-1.5286;1.8609,-1.6903,-1.9253;1.5247,-2.3407,-.5832;1.1074,-1.6169,1.0063;.4482,-2.1613,1.4721;1.0584,2.6745,-1.1259;.5637,-.8822,.647;1.9503,2.1417,.0183; 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 3218 GEPOL Volume 1731.1588 GEPOL Surface-area 1342.8135 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33882228 1463.30357667 -2607.64239895 -4496.48216159 1888.83976264 -0.09962281 -2281.40794251 1137.06912023 2.00639337 74.999949157427 74.999949157427 149.999898314855 -75.158609683295 -6.710068840268 -81.868678523563 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 -0.9493 0.4531 0.4663 -0.8969 0.4697 -0.9027 0.4667 0.4687 0.4695 -0.9188 0.4616 -0.9058 0.4580 -0.9379 0.4568 0.4533 -0.9386 0.4570 0.4532 -0.9323 0.4500 0.4565 -0.9013 0.4636 0.4659 -0.9040 0.4656 0.4745 -0.9226 0.4648 0.4566 -0.9007 0.4669 0.4667 -0.9478 0.4499 0.4558 -0.9407 0.4531 0.4575 -0.9141 0.4606 0.4552 0.4629 0.4533 1.5964 0.7831 0.8119 1.6815 0.8021 1.6767 0.8081 0.7655 0.7652 1.6229 0.8153 1.6788 0.7951 1.6130 0.8133 0.8178 1.6087 0.8103 0.8162 1.6165 0.8170 0.8131 1.6781 0.8125 0.7678 1.6785 0.7673 0.8016 1.6187 0.8115 0.7755 1.6810 0.8088 0.7670 1.5945 0.8215 0.8167 1.6073 0.8148 0.8130 1.6792 0.8058 0.8196 0.8091 0.8175 1.5964 0.7831 0.8119 1.6815 0.8021 1.6767 0.8081 0.7655 0.7652 1.6229 0.8153 1.6788 0.7951 1.6130 0.8133 0.8178 1.6087 0.8103 0.8162 1.6165 0.8170 0.8131 1.6781 0.8125 0.7678 1.6785 0.7673 0.8016 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37 25 26 25 27 25 36 25 38 28 29 28 30 29 34 31 32 31 33 31 44 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020972033 -1144.215676574142 -0.31452 -0.03641 -0.35093 -0.87853 -0.21583 -1.09437 1.19443 0.40122 1.59565 1.96644 4.99829 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:1.9315,2.2542,-.9496;-.8613,3.4001,-.4282;-.8368,.9434,.7793;-.8762,-.2567,3.8197;-1.0836,-1.0766,3.323;-1.2421,-2.5262,2.3046;-1.7598,-2.3664,1.4788;-1.3167,-.3466,4.6697;-1.5724,-3.3488,2.6766;-.5264,3.4356,-1.3294;-1.1157,2.8257,-1.8311;-.6938,.2648,.0746;-.4266,.7495,-.7116;-.9483,1.9791,2.1259;-1.0123,1.266,2.7902;.0008,2.2101,2.1156;-2.4541,-1.8591,-.0122;-1.9852,-1.0025,-.0224;-2.0141,-2.3451,-.733;1.9303,-.1501,3.2195;1.0457,-.1391,3.6237;1.7975,-.7282,2.4422;-.9478,-2.7229,-2.2234;.0091,-2.7363,-1.9737;-1.0775,-3.4823,-2.7997;1.9769,.0933,-2.5172;2.6189,.31,-3.2003;1.9801,.8627,-1.8926;-2.1633,1.7612,-2.6973;-1.594,1.0102,-2.9931;-2.3843,2.2321,-3.506;1.8201,2.1837,1.8832;1.9411,1.3467,2.3954;2.3201,2.8554,2.3567;-.5818,-.2421,-3.5383;-.8136,-1.0973,-3.1321;.3252,-.0661,-3.2166;1.6522,-2.5535,-1.5276;1.8576,-1.6876,-1.9239;1.5211,-2.3385,-.5824;1.1067,-1.6152,1.0081;.447,-2.1589,1.4745;1.0611,2.6709,-1.1259;.5625,-.8807,.6485;1.9544,2.1414,.0171; 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 1463.8624490597 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 3.142e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 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:1.9315,2.2542,-.9496;-.8613,3.4001,-.4282;-.8368,.9434,.7793;-.8762,-.2567,3.8197;-1.0836,-1.0766,3.323;-1.2421,-2.5262,2.3046;-1.7598,-2.3664,1.4788;-1.3167,-.3466,4.6697;-1.5724,-3.3488,2.6766;-.5264,3.4356,-1.3294;-1.1157,2.8257,-1.8311;-.6938,.2648,.0746;-.4266,.7495,-.7116;-.9483,1.9791,2.1259;-1.0123,1.266,2.7902;.0008,2.2101,2.1156;-2.4541,-1.8591,-.0122;-1.9852,-1.0025,-.0224;-2.0141,-2.3451,-.733;1.9303,-.1501,3.2195;1.0457,-.1391,3.6237;1.7975,-.7282,2.4422;-.9478,-2.7229,-2.2234;.0091,-2.7363,-1.9737;-1.0775,-3.4823,-2.7997;1.9769,.0933,-2.5172;2.6189,.31,-3.2003;1.9801,.8627,-1.8926;-2.1633,1.7612,-2.6973;-1.594,1.0102,-2.9931;-2.3843,2.2321,-3.506;1.8201,2.1837,1.8832;1.9411,1.3467,2.3954;2.3201,2.8554,2.3567;-.5818,-.2421,-3.5383;-.8136,-1.0973,-3.1321;.3252,-.0661,-3.2166;1.6522,-2.5535,-1.5276;1.8576,-1.6876,-1.9239;1.5211,-2.3385,-.5824;1.1067,-1.6152,1.0081;.447,-2.1589,1.4745;1.0611,2.6709,-1.1259;.5625,-.8807,.6485;1.9544,2.1414,.0171; 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 3216 GEPOL Volume 1730.4413 GEPOL Surface-area 1341.7711 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33897259 1463.86244906 -2608.20142165 -4497.58065685 1889.37923521 -0.09965006 -2281.41991248 1137.08093989 2.00638304 74.999953695917 74.999953695917 149.999907391835 -75.160144844505 -6.710344474852 -81.870489319358 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 22 35 23 37 25 26 25 27 25 36 25 38 28 29 28 30 29 34 31 32 31 33 31 44 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020991024 -1144.215688511970 -0.31591 -0.03842 -0.35433 -0.89031 -0.21451 -1.10482 1.19643 0.40114 1.59757 1.97444 5.01863 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:1.9315,2.2542,-.9496;-.8613,3.4001,-.4282;-.8368,.9434,.7793;-.8762,-.2567,3.8197;-1.0836,-1.0766,3.323;-1.2421,-2.5262,2.3046;-1.7598,-2.3664,1.4788;-1.3167,-.3466,4.6697;-1.5724,-3.3488,2.6766;-.5264,3.4356,-1.3294;-1.1157,2.8257,-1.8311;-.6938,.2648,.0746;-.4266,.7495,-.7116;-.9483,1.9791,2.1259;-1.0123,1.266,2.7902;.0008,2.2101,2.1156;-2.4541,-1.8591,-.0122;-1.9852,-1.0025,-.0224;-2.0141,-2.3451,-.733;1.9303,-.1501,3.2195;1.0457,-.1391,3.6237;1.7975,-.7282,2.4422;-.9478,-2.7229,-2.2234;.0091,-2.7363,-1.9737;-1.0775,-3.4823,-2.7997;1.9769,.0933,-2.5172;2.6189,.31,-3.2003;1.9801,.8627,-1.8926;-2.1633,1.7612,-2.6973;-1.594,1.0102,-2.9931;-2.3843,2.2321,-3.506;1.8201,2.1837,1.8832;1.9411,1.3467,2.3954;2.3201,2.8554,2.3567;-.5818,-.2421,-3.5383;-.8136,-1.0973,-3.1321;.3252,-.0661,-3.2166;1.6522,-2.5535,-1.5276;1.8576,-1.6876,-1.9239;1.5211,-2.3385,-.5824;1.1067,-1.6152,1.0081;.447,-2.1589,1.4745;1.0611,2.6709,-1.1259;.5625,-.8807,.6485;1.9544,2.1414,.0171; 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 1463.8624490597 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 3.142e-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 0.015 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:1.9315,2.2542,-.9496;-.8613,3.4001,-.4282;-.8368,.9434,.7793;-.8762,-.2567,3.8197;-1.0836,-1.0766,3.323;-1.2421,-2.5262,2.3046;-1.7598,-2.3664,1.4788;-1.3167,-.3466,4.6697;-1.5724,-3.3488,2.6766;-.5264,3.4356,-1.3294;-1.1157,2.8257,-1.8311;-.6938,.2648,.0746;-.4266,.7495,-.7116;-.9483,1.9791,2.1259;-1.0123,1.266,2.7902;.0008,2.2101,2.1156;-2.4541,-1.8591,-.0122;-1.9852,-1.0025,-.0224;-2.0141,-2.3451,-.733;1.9303,-.1501,3.2195;1.0457,-.1391,3.6237;1.7975,-.7282,2.4422;-.9478,-2.7229,-2.2234;.0091,-2.7363,-1.9737;-1.0775,-3.4823,-2.7997;1.9769,.0933,-2.5172;2.6189,.31,-3.2003;1.9801,.8627,-1.8926;-2.1633,1.7612,-2.6973;-1.594,1.0102,-2.9931;-2.3843,2.2321,-3.506;1.8201,2.1837,1.8832;1.9411,1.3467,2.3954;2.3201,2.8554,2.3567;-.5818,-.2421,-3.5383;-.8136,-1.0973,-3.1321;.3252,-.0661,-3.2166;1.6522,-2.5535,-1.5276;1.8576,-1.6876,-1.9239;1.5211,-2.3385,-.5824;1.1067,-1.6152,1.0081;.447,-2.1589,1.4745;1.0611,2.6709,-1.1259;.5625,-.8807,.6485;1.9544,2.1414,.0171; 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 3216 GEPOL Volume 1730.4413 GEPOL Surface-area 1341.7711 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.33893942 1463.86244906 -2608.20138848 -4497.57888965 1889.37750117 -0.09965133 -2281.41784166 1137.07890224 2.00638481 74.999953688407 74.999953688407 149.999907376814 -75.160086302186 -6.710342776482 -81.870429078668 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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