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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.61,.2778,-2.0159;-1.2165,-4.1586,-.7199;.3253,-2.7419,-1.2729;-.854,1.4053,-2.5977;-1.4242,.6312,-2.442;3.4216,1.6986,-.4746;2.8609,1.2267,-1.1218;.0484,1.0561,-2.4641;3.342,1.1568,.3309;-1.738,-4.6849,-.0736;-1.1168,-5.3351,.2698;-.3181,-3.1584,-1.8622;-.9756,-2.4547,-2.024;1.1018,2.1703,2.6938;1.345,2.7843,1.9755;.1764,1.9378,2.4893;-2.315,-2.9981,1.9664;-2.1155,-3.6366,1.2419;-3.2764,-2.9819,2.0213;2.6247,.1483,1.7688;3.1568,-.2157,2.483;2.0546,.8449,2.1784;-.9845,3.0787,-.4296;-.9628,2.4744,-1.2055;-.0529,3.3055,-.2548;1.041,-1.3079,.0574;1.6132,-.8983,.738;.1162,-1.0931,.3157;-1.4785,1.6385,1.7424;-2.2408,2.0112,2.1972;-1.3539,2.1905,.9228;-1.5617,-.8068,.6141;-1.6402,.0413,1.1035;-1.8775,-1.5418,1.192;1.6727,3.5821,.3379;2.3466,2.9486,-.0112;2.0848,4.4512,.3133;-2.1469,-1.0118,-1.9673;-3.0773,-1.2086,-2.1148;1.9661,-.283,-2.7127;-2.0433,-.9098,-.9898;1.3713,-.3408,-1.2769; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.6704515763 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 3.077e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.61,.2778,-2.0159;-1.2165,-4.1586,-.7199;.3253,-2.7419,-1.2729;-.854,1.4053,-2.5977;-1.4242,.6312,-2.442;3.4216,1.6986,-.4746;2.8609,1.2267,-1.1218;.0484,1.0561,-2.4641;3.342,1.1568,.3309;-1.738,-4.6849,-.0736;-1.1168,-5.3351,.2698;-.3181,-3.1584,-1.8622;-.9756,-2.4547,-2.024;1.1018,2.1703,2.6938;1.345,2.7843,1.9755;.1764,1.9378,2.4893;-2.315,-2.9981,1.9664;-2.1155,-3.6366,1.2419;-3.2764,-2.9819,2.0213;2.6247,.1483,1.7688;3.1568,-.2157,2.483;2.0546,.8449,2.1784;-.9845,3.0787,-.4296;-.9628,2.4744,-1.2055;-.0529,3.3055,-.2548;1.041,-1.3079,.0574;1.6132,-.8983,.738;.1162,-1.0931,.3157;-1.4785,1.6385,1.7424;-2.2408,2.0112,2.1972;-1.3539,2.1905,.9228;-1.5617,-.8068,.6141;-1.6402,.0413,1.1035;-1.8775,-1.5418,1.192;1.6727,3.5821,.3379;2.3466,2.9486,-.0112;2.0848,4.4512,.3133;-2.1469,-1.0118,-1.9673;-3.0773,-1.2086,-2.1148;1.9661,-.283,-2.7127;-2.0433,-.9098,-.9898;1.3713,-.3408,-1.2769; 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 3009 GEPOL Volume 1603.0535 GEPOL Surface-area 1231.5376 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05110750 1275.67045158 -2343.72155907 -4017.11353189 1673.39197282 -0.09076019 -2129.34179541 1061.29068791 2.00637000 70.000014323605 70.000014323605 140.000028647210 -70.155909065395 -6.266600618024 -76.422509683419 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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24.0548 24.2709 24.6034 24.6872 24.8989 25.0607 25.1069 25.3013 25.3383 25.5233 25.8126 26.2873 26.4620 26.5824 26.8370 27.1174 27.3261 27.6566 27.7017 27.8631 28.0068 28.3433 28.6051 28.8113 29.0404 29.4073 29.7191 29.9835 30.0612 30.3865 30.8332 30.9616 30.9661 31.5211 31.6620 31.7560 31.9939 32.2152 32.3628 32.6477 32.7724 32.9284 33.1035 33.2486 33.4289 33.5549 33.6849 33.8611 34.2848 34.5950 35.3953 35.9419 36.8949 37.4601 37.8289 38.2251 38.7805 39.2607 39.6968 40.1944 40.7926 46.5244 47.2592 47.4787 47.9578 48.1413 48.1718 48.2289 48.2506 48.2836 48.2951 48.4556 48.4718 48.5093 48.5291 48.5556 48.5700 48.5868 48.6177 48.6384 48.7024 48.7199 48.7339 48.7887 48.8136 48.9037 48.9241 48.9400 49.0262 49.0490 49.0792 49.1597 49.1958 49.2452 49.3980 49.4304 49.8514 50.0446 50.5771 50.9242 51.4247 51.8297 52.4161 52.8055 53.0669 53.1411 53.2534 53.6624 53.8838 54.1522 54.2263 54.3215 54.8216 55.0552 55.2349 55.7390 56.2022 67.6412 68.2551 68.8416 69.1173 69.1470 69.2449 69.6931 69.7816 70.0139 70.1044 70.2344 71.3595 71.6511 73.3962 73.6583 74.2617 74.3794 74.6660 74.8050 74.8532 74.9288 75.0239 75.2270 75.6142 75.6754 75.8828 76.0342 76.2648 687.2989 688.5866 688.8491 689.7250 692.4987 693.1370 694.2611 694.8845 695.0032 695.3776 695.8576 696.4240 696.6939 697.3316 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.899219 0.458092 0.454781 -0.946390 0.449198 -0.937704 0.456313 0.453361 0.450593 -0.914895 0.459535 -0.921700 0.453986 -0.940363 0.451799 0.454698 -0.915979 0.461815 0.459123 -0.900575 0.468028 0.466245 -0.952362 0.452771 0.454186 -0.951745 0.464095 0.463133 -0.900966 0.469161 0.472027 -0.942694 0.472873 0.468462 -0.900818 0.465265 0.467239 -0.901256 0.466485 0.467695 0.475510 0.470197 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 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 H H 8.8992 0.5419 0.5452 8.9464 0.5508 8.9377 0.5437 0.5466 0.5494 8.9149 0.5405 8.9217 0.5460 8.9404 0.5482 0.5453 8.9160 0.5382 0.5409 8.9006 0.5320 0.5338 8.9524 0.5472 0.5458 8.9517 0.5359 0.5369 8.9010 0.5308 0.5280 8.9427 0.5271 0.5315 8.9008 0.5347 0.5328 8.9013 0.5335 0.5323 0.5245 0.5298 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 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 -0.8992 0.4581 0.4548 -0.9464 0.4492 -0.9377 0.4563 0.4534 0.4506 -0.9149 0.4595 -0.9217 0.4540 -0.9404 0.4518 0.4547 -0.9160 0.4618 0.4591 -0.9006 0.4680 0.4662 -0.9524 0.4528 0.4542 -0.9517 0.4641 0.4631 -0.9010 0.4692 0.4720 -0.9427 0.4729 0.4685 -0.9008 0.4653 0.4672 -0.9013 0.4665 0.4677 0.4755 0.4702 1.6897 0.8179 0.8026 1.5944 0.8214 1.6092 0.8148 0.8170 0.8175 1.6254 0.7728 1.6232 0.8169 1.6051 0.8180 0.8159 1.6277 0.8132 0.7733 1.6819 0.7661 0.8093 1.5894 0.8254 0.8150 1.6163 0.8090 0.8100 1.6900 0.7648 0.8030 1.6464 0.8007 0.8078 1.6786 0.8107 0.7666 1.6831 0.7680 0.7658 0.7951 0.8055 1.6897 0.8179 0.8026 1.5944 0.8214 1.6092 0.8148 0.8170 0.8175 1.6254 0.7728 1.6232 0.8169 1.6051 0.8180 0.8159 1.6277 0.8132 0.7733 1.6819 0.7661 0.8093 1.5894 0.8254 0.8150 1.6163 0.8090 0.8100 1.6900 0.7648 0.8030 1.6464 0.8007 0.8078 1.6786 0.8107 0.7666 1.6831 0.7680 0.7658 0.7951 0.8055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1324 0.1304 0.7645 0.6194 0.6597 0.1579 0.7327 0.6992 0.6868 0.1630 0.1226 0.6837 0.7030 0.1773 0.1141 0.7743 0.1612 0.6903 0.1276 0.6926 0.6920 0.1753 0.1249 0.1252 0.6523 0.7745 0.1719 0.7639 0.6308 0.1353 0.6627 0.6926 0.1882 0.1207 0.6683 0.6498 0.1783 0.1557 0.7630 0.6107 0.1510 0.6449 0.6322 0.1566 0.6308 0.7648 0.7659 0.6307 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018240755 -1067.934557081813 -0.59631 -0.08282 -0.67913 -0.66827 -0.18611 -0.85438 1.36727 0.16582 1.53309 1.88190 4.78340 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6111,.2801,-2.0158;-1.2214,-4.16,-.7217;.3254,-2.7459,-1.2791;-.8534,1.4054,-2.5964;-1.4238,.6319,-2.4384;3.4214,1.701,-.4725;2.864,1.2254,-1.1202;.0482,1.0527,-2.4637;3.3437,1.1571,.3316;-1.7388,-4.6867,-.0726;-1.1135,-5.3313,.2724;-.3245,-3.1614,-1.8617;-.9768,-2.4531,-2.0217;1.1033,2.1702,2.6909;1.344,2.786,1.9733;.1768,1.9402,2.4877;-2.3191,-2.9974,1.9641;-2.1157,-3.6383,1.2428;-3.2798,-2.9847,2.0156;2.6253,.1488,1.7701;3.1545,-.2149,2.4863;2.0536,.8455,2.1773;-.9844,3.0766,-.4284;-.9616,2.4704,-1.2026;-.0529,3.3066,-.2558;1.0438,-1.3057,.0558;1.615,-.8963,.7377;.1185,-1.0948,.316;-1.4781,1.6374,1.7415;-2.2394,2.0091,2.1985;-1.3539,2.1917,.9236;-1.5594,-.8074,.614;-1.6376,.0404,1.1041;-1.8782,-1.5423,1.1901;1.6722,3.5836,.3368;2.3453,2.9495,-.0127;2.0854,4.452,.3118;-2.1476,-1.0121,-1.9658;-3.0782,-1.2087,-2.112;1.9683,-.2801,-2.7125;-2.0441,-.9088,-.9885;1.3713,-.3391,-1.2778; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.7704639464 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 3.071e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6111,.2801,-2.0158;-1.2214,-4.16,-.7217;.3254,-2.7459,-1.2791;-.8534,1.4054,-2.5964;-1.4238,.6319,-2.4384;3.4214,1.701,-.4725;2.864,1.2254,-1.1202;.0482,1.0527,-2.4637;3.3437,1.1571,.3316;-1.7388,-4.6867,-.0726;-1.1135,-5.3313,.2724;-.3245,-3.1614,-1.8617;-.9768,-2.4531,-2.0217;1.1033,2.1702,2.6909;1.344,2.786,1.9733;.1768,1.9402,2.4877;-2.3191,-2.9974,1.9641;-2.1157,-3.6383,1.2428;-3.2798,-2.9847,2.0156;2.6253,.1488,1.7701;3.1545,-.2149,2.4863;2.0536,.8455,2.1773;-.9844,3.0766,-.4284;-.9616,2.4704,-1.2026;-.0529,3.3066,-.2558;1.0438,-1.3057,.0558;1.615,-.8963,.7377;.1185,-1.0948,.316;-1.4781,1.6374,1.7415;-2.2394,2.0091,2.1985;-1.3539,2.1917,.9236;-1.5594,-.8074,.614;-1.6376,.0404,1.1041;-1.8782,-1.5423,1.1901;1.6722,3.5836,.3368;2.3453,2.9495,-.0127;2.0854,4.452,.3118;-2.1476,-1.0121,-1.9658;-3.0782,-1.2087,-2.112;1.9683,-.2801,-2.7125;-2.0441,-.9088,-.9885;1.3713,-.3391,-1.2778; 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 3006 GEPOL Volume 1602.8293 GEPOL Surface-area 1231.3667 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05110969 1275.77046395 -2343.82157364 -4017.31379362 1673.49221999 -0.09066144 -2129.34995177 1061.29884208 2.00636227 70.000016131445 70.000016131445 140.000032262891 -70.156888976395 -6.266779413644 -76.423668390039 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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70.0251 70.1156 70.2463 71.3582 71.6551 73.4121 73.6790 74.2761 74.3512 74.6796 74.8402 74.8679 74.9530 75.0355 75.2297 75.6467 75.6773 75.8888 76.0487 76.2922 687.3081 688.5929 688.8534 689.7321 692.5033 693.1483 694.2649 694.8925 695.0144 695.3964 695.8732 696.4386 696.7095 697.3381 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.899188 0.458254 0.454727 -0.946279 0.449140 -0.937540 0.456320 0.453352 0.450593 -0.915137 0.459465 -0.921362 0.454162 -0.940310 0.451852 0.454686 -0.916032 0.461809 0.459104 -0.900770 0.467934 0.466314 -0.952436 0.452804 0.454223 -0.951745 0.463916 0.462986 -0.901061 0.469088 0.472155 -0.942799 0.472908 0.468538 -0.900864 0.465341 0.467192 -0.901291 0.466498 0.467669 0.475548 0.470235 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 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 H H 8.8992 0.5417 0.5453 8.9463 0.5509 8.9375 0.5437 0.5466 0.5494 8.9151 0.5405 8.9214 0.5458 8.9403 0.5481 0.5453 8.9160 0.5382 0.5409 8.9008 0.5321 0.5337 8.9524 0.5472 0.5458 8.9517 0.5361 0.5370 8.9011 0.5309 0.5278 8.9428 0.5271 0.5315 8.9009 0.5347 0.5328 8.9013 0.5335 0.5323 0.5245 0.5298 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 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 -0.8992 0.4583 0.4547 -0.9463 0.4491 -0.9375 0.4563 0.4534 0.4506 -0.9151 0.4595 -0.9214 0.4542 -0.9403 0.4519 0.4547 -0.9160 0.4618 0.4591 -0.9008 0.4679 0.4663 -0.9524 0.4528 0.4542 -0.9517 0.4639 0.4630 -0.9011 0.4691 0.4722 -0.9428 0.4729 0.4685 -0.9009 0.4653 0.4672 -0.9013 0.4665 0.4677 0.4755 0.4702 1.6898 0.8178 0.8023 1.5947 0.8214 1.6095 0.8148 0.8170 0.8175 1.6252 0.7728 1.6237 0.8168 1.6053 0.8180 0.8159 1.6276 0.8132 0.7733 1.6816 0.7662 0.8092 1.5893 0.8253 0.8149 1.6160 0.8091 0.8101 1.6899 0.7649 0.8029 1.6463 0.8007 0.8077 1.6786 0.8107 0.7666 1.6830 0.7680 0.7658 0.7950 0.8055 1.6898 0.8178 0.8023 1.5947 0.8214 1.6095 0.8148 0.8170 0.8175 1.6252 0.7728 1.6237 0.8168 1.6053 0.8180 0.8159 1.6276 0.8132 0.7733 1.6816 0.7662 0.8092 1.5893 0.8253 0.8149 1.6160 0.8091 0.8101 1.6899 0.7649 0.8029 1.6463 0.8007 0.8077 1.6786 0.8107 0.7666 1.6830 0.7680 0.7658 0.7950 0.8055 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1324 0.1307 0.7645 0.6191 0.6594 0.1581 0.7335 0.6994 0.6866 0.1633 0.1224 0.6837 0.7032 0.1775 0.1139 0.7743 0.1613 0.6899 0.1279 0.6924 0.6920 0.1756 0.1250 0.1253 0.6523 0.7745 0.1718 0.7640 0.6305 0.1355 0.6624 0.6926 0.1884 0.1208 0.6684 0.6500 0.1787 0.1556 0.7630 0.6104 0.1512 0.6447 0.6322 0.1568 0.6306 0.7648 0.7659 0.6305 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018243336 -1067.934558369838 -0.58774 -0.08190 -0.66964 -0.66966 -0.18444 -0.85410 1.36667 0.16261 1.52928 1.87527 4.76655 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6111,.2801,-2.0158;-1.2214,-4.16,-.7217;.3254,-2.7459,-1.2791;-.8534,1.4054,-2.5964;-1.4238,.6319,-2.4384;3.4214,1.701,-.4725;2.864,1.2254,-1.1202;.0482,1.0527,-2.4637;3.3437,1.1571,.3316;-1.7388,-4.6867,-.0726;-1.1135,-5.3313,.2724;-.3245,-3.1614,-1.8617;-.9768,-2.4531,-2.0217;1.1033,2.1702,2.6909;1.344,2.786,1.9733;.1768,1.9402,2.4877;-2.3191,-2.9974,1.9641;-2.1157,-3.6383,1.2428;-3.2798,-2.9847,2.0156;2.6253,.1488,1.7701;3.1545,-.2149,2.4863;2.0536,.8455,2.1773;-.9844,3.0766,-.4284;-.9616,2.4704,-1.2026;-.0529,3.3066,-.2558;1.0438,-1.3057,.0558;1.615,-.8963,.7377;.1185,-1.0948,.316;-1.4781,1.6374,1.7415;-2.2394,2.0091,2.1985;-1.3539,2.1917,.9236;-1.5594,-.8074,.614;-1.6376,.0404,1.1041;-1.8782,-1.5423,1.1901;1.6722,3.5836,.3368;2.3453,2.9495,-.0127;2.0854,4.452,.3118;-2.1476,-1.0121,-1.9658;-3.0782,-1.2087,-2.112;1.9683,-.2801,-2.7125;-2.0441,-.9088,-.9885;1.3713,-.3391,-1.2778; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.7704639464 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 3.071e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6111,.2801,-2.0158;-1.2214,-4.16,-.7217;.3254,-2.7459,-1.2791;-.8534,1.4054,-2.5964;-1.4238,.6319,-2.4384;3.4214,1.701,-.4725;2.864,1.2254,-1.1202;.0482,1.0527,-2.4637;3.3437,1.1571,.3316;-1.7388,-4.6867,-.0726;-1.1135,-5.3313,.2724;-.3245,-3.1614,-1.8617;-.9768,-2.4531,-2.0217;1.1033,2.1702,2.6909;1.344,2.786,1.9733;.1768,1.9402,2.4877;-2.3191,-2.9974,1.9641;-2.1157,-3.6383,1.2428;-3.2798,-2.9847,2.0156;2.6253,.1488,1.7701;3.1545,-.2149,2.4863;2.0536,.8455,2.1773;-.9844,3.0766,-.4284;-.9616,2.4704,-1.2026;-.0529,3.3066,-.2558;1.0438,-1.3057,.0558;1.615,-.8963,.7377;.1185,-1.0948,.316;-1.4781,1.6374,1.7415;-2.2394,2.0091,2.1985;-1.3539,2.1917,.9236;-1.5594,-.8074,.614;-1.6376,.0404,1.1041;-1.8782,-1.5423,1.1901;1.6722,3.5836,.3368;2.3453,2.9495,-.0127;2.0854,4.452,.3118;-2.1476,-1.0121,-1.9658;-3.0782,-1.2087,-2.112;1.9683,-.2801,-2.7125;-2.0441,-.9088,-.9885;1.3713,-.3391,-1.2778; 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 3006 GEPOL Volume 1602.8293 GEPOL Surface-area 1231.3667 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05107972 1275.77046395 -2343.82154367 -4017.31274716 1673.49120349 -0.09066100 -2129.34875908 1061.29767936 2.00636334 70.000016121305 70.000016121305 140.000032242609 -70.156964387781 -6.266783432405 -76.423747820187 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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