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:-.6671,-1.7457,1.1749;.2553,-2.1175,-2.7696;1.4327,1.5023,-.8083;-2.1367,2.0863,-.5148;-1.793,1.6337,.3035;1.9175,2.9306,-.1054;1.1113,3.4624,-.2833;-3.0044,2.4242,-.27;1.8111,2.62,.8132;.3236,-2.9662,-2.2858;.5013,-3.6333,-2.9551;1.0348,.6335,-1.0838;.2303,.5673,-.5581;2.3377,-.723,2.8035;2.3937,-1.113,1.9226;1.5903,-1.1985,3.2247;1.8416,-1.8247,-.1183;1.7207,-.9176,-.4605;1.4879,-2.3862,-.8285;.1397,-2.0996,3.764;.4606,-3.0012,3.8611;-.2824,-2.0832,2.8813;1.3413,1.7451,2.3668;1.741,.8576,2.5393;1.3448,2.2014,3.2147;-2.5878,-.1276,-2.2162;-2.453,.6305,-1.6171;-1.7631,-.1801,-2.729;-1.2104,.8925,1.6417;-1.0401,-.0572,1.454;-.3382,1.2523,1.8936;-2.1473,-2.5401,-.9244;-1.3734,-2.8406,-1.4326;-2.3716,-1.6742,-1.3291;-.4261,4.2504,-.6509;-.3504,4.4768,-1.5831;-1.0523,3.4965,-.6299;.0009,-.4446,-3.3429;.452,.064,-2.6357;.224,-1.7705,.771;.373,-.1354,-4.174;-1.2767,-2.0742,.4694; 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 1292.8540671702 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 3.003e-02 Time for diagonalization 0.014 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:-.6671,-1.7457,1.1749;.2553,-2.1175,-2.7696;1.4327,1.5023,-.8083;-2.1367,2.0863,-.5148;-1.793,1.6337,.3035;1.9175,2.9306,-.1054;1.1113,3.4624,-.2833;-3.0044,2.4242,-.27;1.8111,2.62,.8132;.3236,-2.9662,-2.2858;.5013,-3.6333,-2.9551;1.0348,.6335,-1.0838;.2303,.5673,-.5581;2.3377,-.723,2.8035;2.3937,-1.113,1.9226;1.5903,-1.1985,3.2247;1.8416,-1.8247,-.1183;1.7207,-.9176,-.4605;1.4879,-2.3862,-.8285;.1397,-2.0996,3.764;.4606,-3.0012,3.8611;-.2824,-2.0832,2.8813;1.3413,1.7451,2.3668;1.741,.8576,2.5393;1.3448,2.2014,3.2147;-2.5878,-.1276,-2.2162;-2.453,.6305,-1.6171;-1.7631,-.1801,-2.729;-1.2104,.8925,1.6417;-1.0401,-.0572,1.454;-.3382,1.2523,1.8936;-2.1473,-2.5401,-.9244;-1.3734,-2.8406,-1.4326;-2.3716,-1.6742,-1.3291;-.4261,4.2504,-.6509;-.3504,4.4768,-1.5831;-1.0523,3.4965,-.6299;.0009,-.4446,-3.3429;.452,.064,-2.6357;.224,-1.7705,.771;.373,-.1354,-4.174;-1.2767,-2.0742,.4694; 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 2986 GEPOL Volume 1615.6647 GEPOL Surface-area 1250.3253 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04855464 1292.85406717 -2360.90262181 -4050.01849633 1689.11587451 -0.10240005 -2129.32075005 1061.27219541 2.00638513 70.000161314664 70.000161314664 140.000322629328 -70.148807912032 -6.262672587824 -76.411480499856 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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23.8414 24.3885 24.6752 24.8597 25.0980 25.3079 25.3772 25.5788 25.6452 25.8980 25.9569 26.3378 26.3493 26.6216 26.8508 27.1193 27.2892 27.5449 27.6677 27.8718 28.1236 28.3265 28.6752 28.7956 29.1596 29.3334 29.5388 29.8550 30.0248 30.1023 30.3929 30.7564 30.8797 31.0894 31.3677 31.5634 31.8019 31.9438 32.1254 32.2922 32.8434 32.9167 33.2324 33.4750 33.5201 33.9269 34.2102 34.4498 34.9578 35.3318 35.4040 35.8391 36.9455 37.8155 38.2023 39.0889 39.2345 39.4101 39.9897 40.1985 40.6445 46.5178 47.2925 47.5509 47.8117 48.0921 48.1421 48.1735 48.2486 48.2589 48.3279 48.3819 48.4543 48.4722 48.5278 48.5671 48.5783 48.5902 48.6111 48.6211 48.6847 48.7079 48.7601 48.7754 48.8134 48.8495 48.9251 48.9689 48.9745 49.0394 49.0748 49.1627 49.2271 49.3535 49.4174 49.5764 50.0305 50.3108 50.4393 50.6720 51.4325 51.5578 52.1620 52.2308 52.7825 53.1276 53.3509 53.7044 53.7441 54.0184 54.5888 54.7503 55.0854 55.2188 55.7031 56.0888 57.0147 67.6376 67.7987 68.3079 68.5435 68.7359 69.0792 69.2081 69.2475 69.7217 69.8814 70.4321 70.7281 70.9295 71.9506 73.1532 73.7940 73.8954 74.2188 74.3191 74.4756 74.7568 74.8512 75.1692 75.6312 75.7594 76.1878 76.3218 76.8560 686.6937 688.5771 689.0139 690.5369 691.7255 692.9731 693.1174 694.2044 694.6381 695.5278 695.8439 696.3346 696.7633 697.5324 -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 -0.939610 0.466377 0.469763 -0.903250 0.480830 -0.945642 0.452764 0.465729 0.455460 -0.896869 0.467790 -0.908164 0.452996 -0.920264 0.454391 0.454819 -0.929398 0.458220 0.453451 -0.910045 0.459624 0.465291 -0.898138 0.470228 0.467860 -0.942348 0.451312 0.450149 -0.953143 0.461548 0.454685 -0.940782 0.447905 0.448816 -0.913233 0.459069 0.460407 -0.893241 0.476575 0.451218 0.473141 0.463708 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 8.9396 0.5336 0.5302 8.9033 0.5192 8.9456 0.5472 0.5343 0.5445 8.8969 0.5322 8.9082 0.5470 8.9203 0.5456 0.5452 8.9294 0.5418 0.5465 8.9100 0.5404 0.5347 8.8981 0.5298 0.5321 8.9423 0.5487 0.5499 8.9531 0.5385 0.5453 8.9408 0.5521 0.5512 8.9132 0.5409 0.5396 8.8932 0.5234 0.5488 0.5269 0.5363 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 -0.9396 0.4664 0.4698 -0.9033 0.4808 -0.9456 0.4528 0.4657 0.4555 -0.8969 0.4678 -0.9082 0.4530 -0.9203 0.4544 0.4548 -0.9294 0.4582 0.4535 -0.9100 0.4596 0.4653 -0.8981 0.4702 0.4679 -0.9423 0.4513 0.4501 -0.9531 0.4615 0.4547 -0.9408 0.4479 0.4488 -0.9132 0.4591 0.4604 -0.8932 0.4766 0.4512 0.4731 0.4637 1.6426 0.8036 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0.1155 0.7450 0.1285 0.1350 0.7460 0.6689 0.1696 0.1529 0.6818 0.7071 0.1456 0.7745 0.6772 0.6323 0.7641 0.1350 0.6934 0.7040 0.1530 0.1122 0.6615 0.6807 0.7040 0.6749 0.1779 0.7750 0.6696 0.6515 0.7599 0 21 0 29 0 39 0 41 1 9 1 37 2 5 2 11 3 4 3 7 3 26 3 36 4 28 5 6 5 8 6 34 8 22 9 10 9 18 9 32 11 12 11 17 11 38 13 14 13 15 13 23 15 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 25 33 27 37 28 29 28 30 31 32 31 33 31 41 34 35 34 36 37 38 37 40 -0.019079123 -1067.933519280062 0.42294 0.19284 0.61579 -0.10601 0.11204 0.00603 -2.27458 -0.19966 -2.47424 2.54972 6.48088 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:-.6679,-1.7443,1.1736;.2607,-2.1202,-2.7695;1.4303,1.5011,-.8065;-2.1381,2.0866,-.5124;-1.7954,1.6389,.3093;1.9189,2.9306,-.1051;1.1107,3.4605,-.2818;-3.0069,2.425,-.2711;1.8124,2.6201,.8135;.3233,-2.9698,-2.2859;.5024,-3.6365,-2.9557;1.0325,.6325,-1.0832;.2268,.5678,-.5581;2.3402,-.7216,2.8057;2.3978,-1.1113,1.9252;1.5898,-1.1966,3.223;1.8431,-1.8256,-.1189;1.7207,-.918,-.4601;1.4894,-2.3863,-.8297;.1387,-2.0986,3.7623;.459,-3.0007,3.8584;-.2832,-2.0812,2.8802;1.3418,1.7459,2.3677;1.743,.8588,2.5409;1.3486,2.2042,3.214;-2.5889,-.1244,-2.2164;-2.4501,.631,-1.6148;-1.7653,-.1772,-2.7305;-1.2114,.8896,1.6456;-1.0349,-.0564,1.4473;-.3402,1.2527,1.9008;-2.1488,-2.5379,-.9271;-1.3768,-2.8401,-1.4375;-2.37,-1.6721,-1.3329;-.4267,4.2501,-.6516;-.3532,4.4749,-1.5841;-1.054,3.4969,-.6285;.0001,-.4471,-3.3424;.4536,.0597,-2.6348;.2236,-1.772,.7711;.3733,-.139,-4.174;-1.2759,-2.0759,.4677; 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 1292.6027056172 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 3.022e-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:-.6679,-1.7443,1.1736;.2607,-2.1202,-2.7695;1.4303,1.5011,-.8065;-2.1381,2.0866,-.5124;-1.7954,1.6389,.3093;1.9189,2.9306,-.1051;1.1107,3.4605,-.2818;-3.0069,2.425,-.2711;1.8124,2.6201,.8135;.3233,-2.9698,-2.2859;.5024,-3.6365,-2.9557;1.0325,.6325,-1.0832;.2268,.5678,-.5581;2.3402,-.7216,2.8057;2.3978,-1.1113,1.9252;1.5898,-1.1966,3.223;1.8431,-1.8256,-.1189;1.7207,-.918,-.4601;1.4894,-2.3863,-.8297;.1387,-2.0986,3.7623;.459,-3.0007,3.8584;-.2832,-2.0812,2.8802;1.3418,1.7459,2.3677;1.743,.8588,2.5409;1.3486,2.2042,3.214;-2.5889,-.1244,-2.2164;-2.4501,.631,-1.6148;-1.7653,-.1772,-2.7305;-1.2114,.8896,1.6456;-1.0349,-.0564,1.4473;-.3402,1.2527,1.9008;-2.1488,-2.5379,-.9271;-1.3768,-2.8401,-1.4375;-2.37,-1.6721,-1.3329;-.4267,4.2501,-.6516;-.3532,4.4749,-1.5841;-1.054,3.4969,-.6285;.0001,-.4471,-3.3424;.4536,.0597,-2.6348;.2236,-1.772,.7711;.3733,-.139,-4.174;-1.2759,-2.0759,.4677; 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 2984 GEPOL Volume 1615.9963 GEPOL Surface-area 1250.6440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04854467 1292.60270562 -2360.65125029 -4049.51454841 1688.86329812 -0.10265720 -2129.31311548 1061.26457080 2.00639235 70.000156454389 70.000156454389 140.000312908777 -70.147548334348 -6.262476187260 -76.410024521608 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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69.7049 69.8690 70.4250 70.7270 70.9354 71.9239 73.1528 73.7993 73.8558 74.1992 74.2986 74.4667 74.7297 74.8425 75.1574 75.6071 75.7262 76.1578 76.2997 76.7808 686.6830 688.5692 689.0053 690.5335 691.7140 692.9748 693.1091 694.1942 694.6247 695.5231 695.8520 696.3193 696.7553 697.5382 -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 -0.939283 0.466223 0.469664 -0.902980 0.480569 -0.945442 0.452640 0.465861 0.455350 -0.896786 0.467750 -0.908061 0.453067 -0.919970 0.454317 0.454792 -0.929371 0.458162 0.453230 -0.910035 0.459661 0.465288 -0.898089 0.470207 0.467818 -0.942269 0.451382 0.450087 -0.953353 0.461727 0.454471 -0.940680 0.447827 0.448706 -0.913235 0.459032 0.460416 -0.893198 0.476573 0.451147 0.473046 0.463740 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 8.9393 0.5338 0.5303 8.9030 0.5194 8.9454 0.5474 0.5341 0.5447 8.8968 0.5322 8.9081 0.5469 8.9200 0.5457 0.5452 8.9294 0.5418 0.5468 8.9100 0.5403 0.5347 8.8981 0.5298 0.5322 8.9423 0.5486 0.5499 8.9534 0.5383 0.5455 8.9407 0.5522 0.5513 8.9132 0.5410 0.5396 8.8932 0.5234 0.5489 0.5270 0.5363 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 -0.9393 0.4662 0.4697 -0.9030 0.4806 -0.9454 0.4526 0.4659 0.4553 -0.8968 0.4678 -0.9081 0.4531 -0.9200 0.4543 0.4548 -0.9294 0.4582 0.4532 -0.9100 0.4597 0.4653 -0.8981 0.4702 0.4678 -0.9423 0.4514 0.4501 -0.9534 0.4617 0.4545 -0.9407 0.4478 0.4487 -0.9132 0.4590 0.4604 -0.8932 0.4766 0.4511 0.4730 0.4637 1.6432 0.8037 0.8118 1.6886 0.7923 1.6055 0.8227 0.7669 0.8138 1.6775 0.7667 1.6764 0.7958 1.6256 0.7965 0.8210 1.6267 0.8103 0.8128 1.6338 0.7735 0.8042 1.6878 0.8051 0.7654 1.5951 0.8201 0.8175 1.5973 0.8128 0.8187 1.6035 0.8205 0.8275 1.6268 0.7732 0.8126 1.6936 0.7902 0.8238 0.7623 0.8159 1.6432 0.8037 0.8118 1.6886 0.7923 1.6055 0.8227 0.7669 0.8138 1.6775 0.7667 1.6764 0.7958 1.6256 0.7965 0.8210 1.6267 0.8103 0.8128 1.6338 0.7735 0.8042 1.6878 0.8051 0.7654 1.5951 0.8201 0.8175 1.5973 0.8128 0.8187 1.6035 0.8205 0.8275 1.6268 0.7732 0.8126 1.6936 0.7902 0.8238 0.7623 0.8159 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1240 0.1490 0.6680 0.6360 0.6621 0.1364 0.1948 0.6166 0.6092 0.7655 0.1267 0.1411 0.1783 0.6693 0.6946 0.1530 0.1175 0.7651 0.1031 0.1154 0.7450 0.1285 0.1350 0.7464 0.6690 0.1696 0.1529 0.6819 0.7074 0.1454 0.7745 0.6773 0.6323 0.7641 0.1349 0.6933 0.7042 0.1531 0.1121 0.6610 0.6810 0.7042 0.6749 0.1778 0.7750 0.6696 0.6515 0.7600 0 21 0 29 0 39 0 41 1 9 1 37 2 5 2 11 3 4 3 7 3 26 3 36 4 28 5 6 5 8 6 34 8 22 9 10 9 18 9 32 11 12 11 17 11 38 13 14 13 15 13 23 15 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 25 33 27 37 28 29 28 30 31 32 31 33 31 41 34 35 34 36 37 38 37 40 -0.019072602 -1067.933597015608 0.43494 0.19198 0.62693 -0.10347 0.11115 0.00768 -2.28254 -0.19785 -2.48039 2.55840 6.50293 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:-.6695,-1.7409,1.169;.2605,-2.1285,-2.7719;1.4264,1.4979,-.8047;-2.1415,2.0893,-.5078;-1.8,1.6353,.311;1.9203,2.9291,-.105;1.1113,3.4586,-.2813;-3.011,2.4258,-.266;1.8126,2.6213,.8144;.328,-2.9766,-2.2863;.5058,-3.644,-2.9563;1.0278,.63,-1.0823;.2216,.5677,-.5567;2.3443,-.7182,2.8096;2.4044,-1.1081,1.9297;1.5921,-1.1949,3.2228;1.8465,-1.8269,-.1198;1.721,-.9194,-.4612;1.4934,-2.3882,-.8304;.1369,-2.0954,3.7578;.4559,-2.9982,3.8537;-.2849,-2.078,2.8762;1.3445,1.7485,2.3704;1.7466,.8615,2.5446;1.3546,2.209,3.2148;-2.5894,-.1192,-2.2166;-2.4498,.6365,-1.6155;-1.7665,-.1708,-2.7315;-1.2102,.8899,1.6518;-1.0377,-.0572,1.4566;-.3367,1.2514,1.905;-2.1504,-2.5361,-.9336;-1.3789,-2.8373,-1.4455;-2.3693,-1.6699,-1.3395;-.4283,4.2492,-.651;-.357,4.4724,-1.5839;-1.0559,3.4961,-.6267;.0014,-.4537,-3.342;.4523,.0545,-2.6331;.2217,-1.77,.7667;.3765,-.1458,-4.1734;-1.2768,-2.0719,.4617; 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 1292.1803575604 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 3.032e-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:-.6695,-1.7409,1.169;.2605,-2.1285,-2.7719;1.4264,1.4979,-.8047;-2.1415,2.0893,-.5078;-1.8,1.6353,.311;1.9203,2.9291,-.105;1.1113,3.4586,-.2813;-3.011,2.4258,-.266;1.8126,2.6213,.8144;.328,-2.9766,-2.2863;.5058,-3.644,-2.9563;1.0278,.63,-1.0823;.2216,.5677,-.5567;2.3443,-.7182,2.8096;2.4044,-1.1081,1.9297;1.5921,-1.1949,3.2228;1.8465,-1.8269,-.1198;1.721,-.9194,-.4612;1.4934,-2.3882,-.8304;.1369,-2.0954,3.7578;.4559,-2.9982,3.8537;-.2849,-2.078,2.8762;1.3445,1.7485,2.3704;1.7466,.8615,2.5446;1.3546,2.209,3.2148;-2.5894,-.1192,-2.2166;-2.4498,.6365,-1.6155;-1.7665,-.1708,-2.7315;-1.2102,.8899,1.6518;-1.0377,-.0572,1.4566;-.3367,1.2514,1.905;-2.1504,-2.5361,-.9336;-1.3789,-2.8373,-1.4455;-2.3693,-1.6699,-1.3395;-.4283,4.2492,-.651;-.357,4.4724,-1.5839;-1.0559,3.4961,-.6267;.0014,-.4537,-3.342;.4523,.0545,-2.6331;.2217,-1.77,.7667;.3765,-.1458,-4.1734;-1.2768,-2.0719,.4617; 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 2988 GEPOL Volume 1616.5644 GEPOL Surface-area 1251.2234 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04839761 1292.18035756 -2360.22875517 -4048.67404517 1688.44529000 -0.10266274 -2129.30600604 1061.25760843 2.00639881 70.000155732060 70.000155732060 140.000311464120 -70.146384690526 -6.262185726195 -76.408570416721 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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69.7046 69.8482 70.3954 70.7128 70.9278 71.9211 73.1213 73.8047 73.8453 74.1656 74.2713 74.4667 74.6984 74.8252 75.1488 75.5926 75.7409 76.1136 76.2483 76.7148 686.6847 688.5604 688.9945 690.5313 691.6828 692.9692 693.0962 694.1837 694.6142 695.5133 695.8421 696.3075 696.7449 697.5122 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 -0.938998 0.466162 0.469560 -0.902688 0.480444 -0.945217 0.452429 0.466073 0.455272 -0.896905 0.467671 -0.907809 0.453040 -0.919500 0.454212 0.454767 -0.929440 0.458098 0.453013 -0.909925 0.459664 0.465379 -0.898076 0.470254 0.467809 -0.941896 0.451465 0.449977 -0.953566 0.461829 0.454254 -0.940270 0.447511 0.448709 -0.913359 0.458895 0.460427 -0.893355 0.476581 0.450905 0.472930 0.463672 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 8.9390 0.5338 0.5304 8.9027 0.5196 8.9452 0.5476 0.5339 0.5447 8.8969 0.5323 8.9078 0.5470 8.9195 0.5458 0.5452 8.9294 0.5419 0.5470 8.9099 0.5403 0.5346 8.8981 0.5297 0.5322 8.9419 0.5485 0.5500 8.9536 0.5382 0.5457 8.9403 0.5525 0.5513 8.9134 0.5411 0.5396 8.8934 0.5234 0.5491 0.5271 0.5363 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 -0.9390 0.4662 0.4696 -0.9027 0.4804 -0.9452 0.4524 0.4661 0.4553 -0.8969 0.4677 -0.9078 0.4530 -0.9195 0.4542 0.4548 -0.9294 0.4581 0.4530 -0.9099 0.4597 0.4654 -0.8981 0.4703 0.4678 -0.9419 0.4515 0.4500 -0.9536 0.4618 0.4543 -0.9403 0.4475 0.4487 -0.9134 0.4589 0.4604 -0.8934 0.4766 0.4509 0.4729 0.4637 1.6433 0.8037 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0.7652 0.1029 0.1151 0.7451 0.1283 0.1349 0.7470 0.6691 0.1697 0.1527 0.6820 0.7077 0.1452 0.7745 0.6775 0.6322 0.7641 0.1349 0.6933 0.7047 0.1531 0.1117 0.6611 0.6811 0.7048 0.6750 0.1776 0.7752 0.6695 0.6514 0.7601 0 21 0 29 0 39 0 41 1 9 1 37 2 5 2 11 3 4 3 7 3 26 3 36 4 28 5 6 5 8 6 34 8 22 9 10 9 18 9 32 11 12 11 17 11 38 13 14 13 15 13 23 15 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 25 33 27 37 28 29 28 30 31 32 31 33 31 41 34 35 34 36 37 38 37 40 -0.019059844 -1067.933610916100 0.42599 0.18900 0.61499 -0.11002 0.10957 -0.00045 -2.28764 -0.19301 -2.48064 2.55574 6.49617 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:-.6712,-1.7396,1.1651;.2647,-2.1329,-2.7723;1.4243,1.4959,-.8048;-2.1435,2.0888,-.5035;-1.8016,1.6393,.3171;1.9199,2.9277,-.1054;1.1112,3.4576,-.2809;-3.0133,2.4258,-.2636;1.8127,2.6204,.8143;.3287,-2.9815,-2.2873;.5079,-3.6482,-2.9574;1.0249,.6284,-1.0818;.2194,.5669,-.5552;2.3463,-.7157,2.8124;2.408,-1.106,1.9326;1.5933,-1.1924,3.2239;1.848,-1.8279,-.1208;1.7211,-.9207,-.4621;1.4955,-2.3896,-.8314;.1364,-2.0931,3.7547;.4547,-2.9961,3.8502;-.2859,-2.0752,2.8733;1.3455,1.7499,2.372;1.7487,.8635,2.546;1.3583,2.2119,3.2157;-2.5899,-.1152,-2.2179;-2.4497,.639,-1.615;-1.7666,-.1672,-2.732;-1.2096,.8899,1.6567;-1.0361,-.0563,1.4571;-.3364,1.2515,1.9098;-2.152,-2.5348,-.9379;-1.3802,-2.8365,-1.449;-2.3694,-1.6679,-1.3435;-.4299,4.2478,-.6501;-.359,4.4702,-1.5833;-1.0578,3.4949,-.6251;.0026,-.4581,-3.342;.4523,.0503,-2.6326;.2202,-1.7696,.7635;.3788,-.1504,-4.1727;-1.2782,-2.0695,.4573; 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 1291.9795057885 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 3.039e-02 Time for diagonalization 0.014 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 0.029 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:-.6712,-1.7396,1.1651;.2647,-2.1329,-2.7723;1.4243,1.4959,-.8048;-2.1435,2.0888,-.5035;-1.8016,1.6393,.3171;1.9199,2.9277,-.1054;1.1112,3.4576,-.2809;-3.0133,2.4258,-.2636;1.8127,2.6204,.8143;.3287,-2.9815,-2.2873;.5079,-3.6482,-2.9574;1.0249,.6284,-1.0818;.2194,.5669,-.5552;2.3463,-.7157,2.8124;2.408,-1.106,1.9326;1.5933,-1.1924,3.2239;1.848,-1.8279,-.1208;1.7211,-.9207,-.4621;1.4955,-2.3896,-.8314;.1364,-2.0931,3.7547;.4547,-2.9961,3.8502;-.2859,-2.0752,2.8733;1.3455,1.7499,2.372;1.7487,.8635,2.546;1.3583,2.2119,3.2157;-2.5899,-.1152,-2.2179;-2.4497,.639,-1.615;-1.7666,-.1672,-2.732;-1.2096,.8899,1.6567;-1.0361,-.0563,1.4571;-.3364,1.2515,1.9098;-2.152,-2.5348,-.9379;-1.3802,-2.8365,-1.449;-2.3694,-1.6679,-1.3435;-.4299,4.2478,-.6501;-.359,4.4702,-1.5833;-1.0578,3.4949,-.6251;.0026,-.4581,-3.342;.4523,.0503,-2.6326;.2202,-1.7696,.7635;.3788,-.1504,-4.1727;-1.2782,-2.0695,.4573; 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 2988 GEPOL Volume 1616.8357 GEPOL Surface-area 1251.5893 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04832363 1291.97950579 -2360.02782942 -4048.27303776 1688.24520834 -0.10275804 -2129.30672264 1061.25839901 2.00639799 70.000154389191 70.000154389191 140.000308778383 -70.146306393890 -6.262068150951 -76.408374544840 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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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 8.9389 0.5339 0.5304 8.9025 0.5196 8.9452 0.5476 0.5338 0.5448 8.8970 0.5324 8.9078 0.5470 8.9193 0.5458 0.5452 8.9295 0.5419 0.5471 8.9099 0.5403 0.5346 8.8981 0.5298 0.5322 8.9418 0.5485 0.5501 8.9537 0.5381 0.5458 8.9402 0.5525 0.5513 8.9134 0.5411 0.5396 8.8934 0.5234 0.5491 0.5271 0.5363 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 -0.9389 0.4661 0.4696 -0.9025 0.4804 -0.9452 0.4524 0.4662 0.4552 -0.8970 0.4676 -0.9078 0.4530 -0.9193 0.4542 0.4548 -0.9295 0.4581 0.4529 -0.9099 0.4597 0.4654 -0.8981 0.4702 0.4678 -0.9418 0.4515 0.4499 -0.9537 0.4619 0.4542 -0.9402 0.4475 0.4487 -0.9134 0.4589 0.4604 -0.8934 0.4766 0.4509 0.4729 0.4637 1.6433 0.8037 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0.1149 0.7451 0.1282 0.1349 0.7473 0.6692 0.1697 0.1526 0.6821 0.7080 0.1451 0.7745 0.6777 0.6322 0.7641 0.1349 0.6932 0.7049 0.1531 0.1115 0.6610 0.6812 0.7050 0.6750 0.1776 0.7752 0.6696 0.6514 0.7601 0 21 0 29 0 39 0 41 1 9 1 37 2 5 2 11 3 4 3 7 3 26 3 36 4 28 5 6 5 8 6 34 8 22 9 10 9 18 9 32 11 12 11 17 11 38 13 14 13 15 13 23 15 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 25 33 27 37 28 29 28 30 31 32 31 33 31 41 34 35 34 36 37 38 37 40 -0.019053347 -1067.933638651324 0.43657 0.18844 0.62501 -0.10340 0.10919 0.00579 -2.28765 -0.19103 -2.47867 2.55626 6.49751 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:-.6742,-1.7368,1.1578;.2666,-2.1407,-2.7748;1.4211,1.4931,-.8049;-2.1471,2.0896,-.4951;-1.8036,1.6397,.3237;1.9185,2.9251,-.1061;1.1098,3.4543,-.2812;-3.0167,2.4254,-.2534;1.8126,2.6169,.8135;.3321,-2.9887,-2.2893;.51,-3.6561,-2.9588;1.0216,.6256,-1.0805;.2161,.564,-.5547;2.3492,-.7122,2.8171;2.4125,-1.1009,1.9365;1.594,-1.1869,3.2261;1.8496,-1.8298,-.1221;1.7223,-.9231,-.4637;1.4988,-2.3924,-.8328;.1352,-2.0881,3.7493;.4535,-2.991,3.8444;-.2864,-2.0697,2.8672;1.3486,1.7528,2.3742;1.7515,.8669,2.5497;1.3612,2.2165,3.2177;-2.5898,-.1078,-2.2194;-2.4486,.6451,-1.615;-1.767,-.1614,-2.7342;-1.2085,.8917,1.6642;-1.0329,-.0533,1.4589;-.3364,1.2541,1.9165;-2.1532,-2.5315,-.9449;-1.3825,-2.8363,-1.4554;-2.3713,-1.6643,-1.3504;-.432,4.2456,-.6475;-.3631,4.4659,-1.5817;-1.0615,3.4943,-.6188;.0048,-.4649,-3.3421;.4568,.0402,-2.6324;.2182,-1.7681,.7584;.3828,-.1582,-4.1718;-1.2801,-2.0686,.4504; 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 1291.7471188686 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 3.039e-02 Time for diagonalization 0.014 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 0.027 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:-.6742,-1.7368,1.1578;.2666,-2.1407,-2.7748;1.4211,1.4931,-.8049;-2.1471,2.0896,-.4951;-1.8036,1.6397,.3237;1.9185,2.9251,-.1061;1.1098,3.4543,-.2812;-3.0167,2.4254,-.2534;1.8126,2.6169,.8135;.3321,-2.9887,-2.2893;.51,-3.6561,-2.9588;1.0216,.6256,-1.0805;.2161,.564,-.5547;2.3492,-.7122,2.8171;2.4125,-1.1009,1.9365;1.594,-1.1869,3.2261;1.8496,-1.8298,-.1221;1.7223,-.9231,-.4637;1.4988,-2.3924,-.8328;.1352,-2.0881,3.7493;.4535,-2.991,3.8444;-.2864,-2.0697,2.8672;1.3486,1.7528,2.3742;1.7515,.8669,2.5497;1.3612,2.2165,3.2177;-2.5898,-.1078,-2.2194;-2.4486,.6451,-1.615;-1.767,-.1614,-2.7342;-1.2085,.8917,1.6642;-1.0329,-.0533,1.4589;-.3364,1.2541,1.9165;-2.1532,-2.5315,-.9449;-1.3825,-2.8363,-1.4554;-2.3713,-1.6643,-1.3504;-.432,4.2456,-.6475;-.3631,4.4659,-1.5817;-1.0615,3.4943,-.6188;.0048,-.4649,-3.3421;.4568,.0402,-2.6324;.2182,-1.7681,.7584;.3828,-.1582,-4.1718;-1.2801,-2.0686,.4504; 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 2991 GEPOL Volume 1617.0659 GEPOL Surface-area 1252.0523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04816034 1291.74711887 -2359.79527921 -4047.81140009 1688.01612088 -0.10272469 -2129.31358414 1061.26542380 2.00639118 70.000156456654 70.000156456654 140.000312913307 -70.147216628520 -6.261966973390 -76.409183601911 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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0.1179 0.7654 0.1024 0.1145 0.7452 0.1279 0.1345 0.7479 0.6691 0.1696 0.1525 0.6824 0.7085 0.1450 0.7745 0.6778 0.6323 0.7641 0.1346 0.6931 0.7054 0.1531 0.1110 0.6610 0.6818 0.7054 0.6748 0.1777 0.7752 0.6695 0.6518 0.7603 0 21 0 29 0 39 0 41 1 9 1 37 2 5 2 11 3 4 3 7 3 26 3 36 4 28 5 6 5 8 6 34 8 22 9 10 9 18 9 32 11 12 11 17 11 38 13 14 13 15 13 23 15 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 25 33 27 37 28 29 28 30 31 32 31 33 31 41 34 35 34 36 37 38 37 40 -0.019044240 -1067.933630302011 0.43981 0.18323 0.62304 -0.11309 0.10705 -0.00604 -2.29104 -0.18782 -2.47886 2.55597 6.49675 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:-.6759,-1.734,1.1506;.2719,-2.1487,-2.7763;1.4197,1.4884,-.8045;-2.1511,2.0892,-.4859;-1.8063,1.6414,.3332;1.916,2.9218,-.1066;1.1076,3.451,-.2817;-3.0207,2.4245,-.244;1.8123,2.6152,.8138;.3333,-2.9975,-2.2915;.5128,-3.6648,-2.9606;1.0187,.6219,-1.0803;.2134,.5598,-.5545;2.3513,-.7076,2.822;2.4203,-1.0951,1.9413;1.5942,-1.183,3.2265;1.8518,-1.8331,-.1246;1.7217,-.9264,-.4649;1.5012,-2.3962,-.8347;.1335,-2.0823,3.7434;.4514,-2.9853,3.8383;-.2877,-2.0634,2.8611;1.3514,1.7571,2.3771;1.7548,.8717,2.553;1.3674,2.2228,3.2194;-2.5888,-.1001,-2.2222;-2.4468,.649,-1.6133;-1.7655,-.1549,-2.7358;-1.2077,.8928,1.6726;-1.0329,-.0512,1.4628;-.3352,1.255,1.922;-2.1557,-2.5276,-.9527;-1.3858,-2.8365,-1.4616;-2.371,-1.6592,-1.3568;-.4354,4.2435,-.6443;-.3675,4.4626,-1.5787;-1.0644,3.4919,-.6136;.0088,-.4741,-3.3437;.4538,.0351,-2.6327;.2168,-1.768,.7525;.39,-.1668,-4.1717;-1.2831,-2.0627,.4429; 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 1291.4436721496 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 3.041e-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 0.013 sec Total time needed 0.027 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:-.6759,-1.734,1.1506;.2719,-2.1487,-2.7763;1.4197,1.4884,-.8045;-2.1511,2.0892,-.4859;-1.8063,1.6414,.3332;1.916,2.9218,-.1066;1.1076,3.451,-.2817;-3.0207,2.4245,-.244;1.8123,2.6152,.8138;.3333,-2.9975,-2.2915;.5128,-3.6648,-2.9606;1.0187,.6219,-1.0803;.2134,.5598,-.5545;2.3513,-.7076,2.822;2.4203,-1.0951,1.9413;1.5942,-1.183,3.2265;1.8518,-1.8331,-.1246;1.7217,-.9264,-.4649;1.5012,-2.3962,-.8347;.1335,-2.0823,3.7434;.4514,-2.9853,3.8383;-.2877,-2.0634,2.8611;1.3514,1.7571,2.3771;1.7548,.8717,2.553;1.3674,2.2228,3.2194;-2.5888,-.1001,-2.2222;-2.4468,.649,-1.6133;-1.7655,-.1549,-2.7358;-1.2077,.8928,1.6726;-1.0329,-.0512,1.4628;-.3352,1.255,1.922;-2.1557,-2.5276,-.9527;-1.3858,-2.8365,-1.4616;-2.371,-1.6592,-1.3568;-.4354,4.2435,-.6443;-.3675,4.4626,-1.5787;-1.0644,3.4919,-.6136;.0088,-.4741,-3.3437;.4538,.0351,-2.6327;.2168,-1.768,.7525;.39,-.1668,-4.1717;-1.2831,-2.0627,.4429; 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 2993 GEPOL Volume 1617.4928 GEPOL Surface-area 1252.8273 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04798274 1291.44367215 -2359.49165489 -4047.19791121 1687.70625632 -0.10279854 -2129.31437598 1061.26639324 2.00639009 70.000152000059 70.000152000059 140.000304000117 -70.147451668230 -6.261818532720 -76.409270200950 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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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 8.9388 0.5340 0.5304 8.9023 0.5199 8.9455 0.5478 0.5337 0.5447 8.8974 0.5326 8.9078 0.5469 8.9187 0.5461 0.5449 8.9294 0.5420 0.5476 8.9097 0.5402 0.5346 8.8981 0.5297 0.5322 8.9412 0.5481 0.5503 8.9535 0.5379 0.5460 8.9397 0.5527 0.5511 8.9136 0.5412 0.5395 8.8934 0.5235 0.5496 0.5274 0.5362 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 -0.9388 0.4660 0.4696 -0.9023 0.4801 -0.9455 0.4522 0.4663 0.4553 -0.8974 0.4674 -0.9078 0.4531 -0.9187 0.4539 0.4551 -0.9294 0.4580 0.4524 -0.9097 0.4598 0.4654 -0.8981 0.4703 0.4678 -0.9412 0.4519 0.4497 -0.9535 0.4621 0.4540 -0.9397 0.4473 0.4489 -0.9136 0.4588 0.4605 -0.8934 0.4765 0.4504 0.4726 0.4638 1.6430 0.8038 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0.1523 0.1182 0.7655 0.1022 0.1141 0.7453 0.1279 0.1344 0.7488 0.6688 0.1695 0.1527 0.6824 0.7090 0.1450 0.7744 0.6779 0.6323 0.7641 0.1343 0.6930 0.7060 0.1531 0.1104 0.6613 0.6821 0.7057 0.6747 0.1776 0.7753 0.6694 0.6520 0.7604 0 21 0 29 0 39 0 41 1 9 1 37 2 5 2 11 3 4 3 7 3 26 3 36 4 28 5 6 5 8 6 34 8 22 9 10 9 18 9 32 11 12 11 17 11 38 13 14 13 15 13 23 15 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 25 33 27 37 28 29 28 30 31 32 31 33 31 41 34 35 34 36 37 38 37 40 -0.019034213 -1067.933632138510 0.45151 0.17912 0.63062 -0.11158 0.10661 -0.00497 -2.28630 -0.18277 -2.46907 2.54834 6.47735 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:-.6759,-1.734,1.1506;.2719,-2.1487,-2.7763;1.4197,1.4884,-.8045;-2.1511,2.0892,-.4859;-1.8063,1.6414,.3332;1.916,2.9218,-.1066;1.1076,3.451,-.2817;-3.0207,2.4245,-.244;1.8123,2.6152,.8138;.3333,-2.9975,-2.2915;.5128,-3.6648,-2.9606;1.0187,.6219,-1.0803;.2134,.5598,-.5545;2.3513,-.7076,2.822;2.4203,-1.0951,1.9413;1.5942,-1.183,3.2265;1.8518,-1.8331,-.1246;1.7217,-.9264,-.4649;1.5012,-2.3962,-.8347;.1335,-2.0823,3.7434;.4514,-2.9853,3.8383;-.2877,-2.0634,2.8611;1.3514,1.7571,2.3771;1.7548,.8717,2.553;1.3674,2.2228,3.2194;-2.5888,-.1001,-2.2222;-2.4468,.649,-1.6133;-1.7655,-.1549,-2.7358;-1.2077,.8928,1.6726;-1.0329,-.0512,1.4628;-.3352,1.255,1.922;-2.1557,-2.5276,-.9527;-1.3858,-2.8365,-1.4616;-2.371,-1.6592,-1.3568;-.4354,4.2435,-.6443;-.3675,4.4626,-1.5787;-1.0644,3.4919,-.6136;.0088,-.4741,-3.3437;.4538,.0351,-2.6327;.2168,-1.768,.7525;.39,-.1668,-4.1717;-1.2831,-2.0627,.4429; 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 1291.4436721496 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 3.041e-02 Time for diagonalization 0.014 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 0.027 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:-.6759,-1.734,1.1506;.2719,-2.1487,-2.7763;1.4197,1.4884,-.8045;-2.1511,2.0892,-.4859;-1.8063,1.6414,.3332;1.916,2.9218,-.1066;1.1076,3.451,-.2817;-3.0207,2.4245,-.244;1.8123,2.6152,.8138;.3333,-2.9975,-2.2915;.5128,-3.6648,-2.9606;1.0187,.6219,-1.0803;.2134,.5598,-.5545;2.3513,-.7076,2.822;2.4203,-1.0951,1.9413;1.5942,-1.183,3.2265;1.8518,-1.8331,-.1246;1.7217,-.9264,-.4649;1.5012,-2.3962,-.8347;.1335,-2.0823,3.7434;.4514,-2.9853,3.8383;-.2877,-2.0634,2.8611;1.3514,1.7571,2.3771;1.7548,.8717,2.553;1.3674,2.2228,3.2194;-2.5888,-.1001,-2.2222;-2.4468,.649,-1.6133;-1.7655,-.1549,-2.7358;-1.2077,.8928,1.6726;-1.0329,-.0512,1.4628;-.3352,1.255,1.922;-2.1557,-2.5276,-.9527;-1.3858,-2.8365,-1.4616;-2.371,-1.6592,-1.3568;-.4354,4.2435,-.6443;-.3675,4.4626,-1.5787;-1.0644,3.4919,-.6136;.0088,-.4741,-3.3437;.4538,.0351,-2.6327;.2168,-1.768,.7525;.39,-.1668,-4.1717;-1.2831,-2.0627,.4429; 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 2993 GEPOL Volume 1617.4928 GEPOL Surface-area 1252.8273 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04798298 1291.44367215 -2359.49165513 -4047.19775285 1687.70609772 -0.10279794 -2129.31415382 1061.26617084 2.00639030 70.000152001698 70.000152001698 140.000304003397 -70.147448741225 -6.261818386860 -76.409267128085 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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