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:2.0293,2.6982,-2.9962;-.0653,-4.9121,.6668;.796,-1.7294,-.905;-1.7917,.7875,-2.2866;-1.9794,-.0918,-1.8576;.6418,.4041,-3.5078;-.2431,.5493,-3.1103;-2.52,.943,-2.8965;1.0483,-.2643,-2.9462;.6916,-4.3275,.7701;.6747,-3.7644,-.0296;.5164,-2.5681,-1.3344;1.0245,-2.6238,-2.1504;.9183,2.0859,2.8863;1.3132,2.5137,2.1177;-.0146,1.936,2.6178;-.1809,-2.4985,2.6612;.1304,-3.1555,2.0045;.522,-1.8291,2.691;1.7801,-.4323,2.5153;2.7374,-.4786,2.6061;1.5243,.4972,2.7368;-1.3439,2.748,-.3927;-1.5638,2.0708,-1.0641;-.3624,2.7849,-.3996;.9503,-.2212,-.0408;1.3117,-.3684,.8666;.0056,-.0892,.1037;-1.6153,1.5657,1.954;-2.3072,2.0194,2.4462;-1.5745,2.0187,1.0677;-2.2423,-1.1194,1.4983;-2.0373,-.1785,1.6637;-1.4998,-1.6192,1.9044;1.4036,2.5908,-.3432;1.3555,1.6249,-.2361;1.6728,2.7113,-1.2808;-2.1862,-1.5679,-1.1521;-1.3293,-1.9971,-1.3117;1.5391,1.8733,-3.2151;-2.2039,-1.4026,-.1768;2.9561,2.4418,-3.0255; 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 1290.0200700333 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 3.017e-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:2.0293,2.6982,-2.9962;-.0653,-4.9121,.6668;.796,-1.7294,-.905;-1.7917,.7875,-2.2866;-1.9794,-.0918,-1.8576;.6418,.4041,-3.5078;-.2431,.5493,-3.1103;-2.52,.943,-2.8965;1.0483,-.2643,-2.9462;.6916,-4.3275,.7701;.6747,-3.7644,-.0296;.5164,-2.5681,-1.3344;1.0245,-2.6238,-2.1504;.9183,2.0859,2.8863;1.3132,2.5137,2.1177;-.0146,1.936,2.6178;-.1809,-2.4985,2.6612;.1304,-3.1555,2.0045;.522,-1.8291,2.691;1.7801,-.4323,2.5153;2.7374,-.4786,2.6061;1.5243,.4972,2.7368;-1.3439,2.748,-.3927;-1.5638,2.0708,-1.0641;-.3624,2.7849,-.3996;.9503,-.2212,-.0408;1.3117,-.3684,.8666;.0056,-.0892,.1037;-1.6153,1.5657,1.954;-2.3072,2.0194,2.4462;-1.5745,2.0187,1.0677;-2.2423,-1.1194,1.4983;-2.0373,-.1785,1.6637;-1.4998,-1.6192,1.9044;1.4036,2.5908,-.3432;1.3555,1.6249,-.2361;1.6728,2.7113,-1.2808;-2.1862,-1.5679,-1.1521;-1.3293,-1.9971,-1.3117;1.5391,1.8733,-3.2151;-2.2039,-1.4026,-.1768;2.9561,2.4418,-3.0255; 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 3047 GEPOL Volume 1618.7330 GEPOL Surface-area 1278.2684 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04647803 1290.02007003 -2358.06654806 -4043.46804537 1685.40149731 -0.11740092 -2129.33245582 1061.28597780 2.00637010 69.999992431295 69.999992431295 139.999984862589 -70.151447730770 -6.261449251309 -76.412896982079 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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24.0752 24.1714 24.6026 24.7172 24.8740 25.1320 25.2356 25.3992 25.6349 25.6612 25.9770 26.1868 26.3623 26.7328 26.8781 27.0031 27.3180 27.4206 27.5426 27.8050 27.9066 28.1219 28.2277 28.6098 28.9697 29.0819 29.4349 29.7880 30.2592 30.3329 30.7538 30.8511 30.9983 31.2388 31.5227 31.8721 31.8891 32.2806 32.4383 32.5718 32.7949 32.8720 33.1679 33.2356 33.5106 33.6457 33.7813 34.0547 34.6218 34.8655 35.3354 35.4779 36.2955 36.9291 37.8581 38.4581 39.3654 39.6220 39.8967 40.9114 41.0145 46.8943 47.1432 47.7820 47.8345 48.0701 48.1638 48.1757 48.2087 48.2514 48.2781 48.3273 48.4055 48.4349 48.4690 48.5195 48.5752 48.5993 48.6223 48.6544 48.6907 48.7149 48.7314 48.7899 48.7920 48.8136 48.9031 48.9243 48.9627 49.0424 49.0862 49.0928 49.1646 49.2857 49.3701 49.3918 49.4465 49.6324 50.2623 50.7068 51.1340 51.5120 52.1441 52.2080 52.7575 53.1336 53.3899 53.6706 53.7034 53.9021 54.1050 54.4745 54.9419 55.2047 55.6202 55.7942 56.4243 67.7341 67.8385 68.0008 68.5029 69.0735 69.3384 69.4523 69.5879 69.7305 70.0259 70.3254 70.7232 71.3989 72.1090 73.7994 74.0271 74.2970 74.6427 74.7583 74.9669 75.2224 75.3718 75.6063 75.7660 75.8555 76.1066 76.1723 76.4412 687.4144 688.6458 689.0753 689.7463 691.0177 692.8435 693.9670 695.0086 695.2550 695.6282 696.2044 696.2630 696.8072 697.4885 -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 -0.915716 0.458817 0.478178 -0.901696 0.474568 -0.916129 0.462616 0.468771 0.453633 -0.911838 0.462437 -0.897181 0.473100 -0.913524 0.453290 0.463081 -0.946601 0.448790 0.453733 -0.898558 0.471715 0.471230 -0.952396 0.456956 0.448945 -0.896548 0.474473 0.457388 -0.901193 0.467841 0.472208 -0.957477 0.455355 0.449844 -0.944869 0.447089 0.453091 -0.947092 0.447936 0.458840 0.459550 0.457346 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 8.9157 0.5412 0.5218 8.9017 0.5254 8.9161 0.5374 0.5312 0.5464 8.9118 0.5376 8.8972 0.5269 8.9135 0.5467 0.5369 8.9466 0.5512 0.5463 8.8986 0.5283 0.5288 8.9524 0.5430 0.5511 8.8965 0.5255 0.5426 8.9012 0.5322 0.5278 8.9575 0.5446 0.5502 8.9449 0.5529 0.5469 8.9471 0.5521 0.5412 0.5405 0.5427 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 -0.9157 0.4588 0.4782 -0.9017 0.4746 -0.9161 0.4626 0.4688 0.4536 -0.9118 0.4624 -0.8972 0.4731 -0.9135 0.4533 0.4631 -0.9466 0.4488 0.4537 -0.8986 0.4717 0.4712 -0.9524 0.4570 0.4489 -0.8965 0.4745 0.4574 -0.9012 0.4678 0.4722 -0.9575 0.4554 0.4498 -0.9449 0.4471 0.4531 -0.9471 0.4479 0.4588 0.4595 0.4573 1.6251 0.7734 0.7901 1.6904 0.8012 1.6252 0.8107 0.7645 0.7875 1.6289 0.8089 1.6911 0.7627 1.6344 0.7913 0.8098 1.5914 0.8263 0.8125 1.6888 0.7628 0.8034 1.5940 0.8152 0.8272 1.6940 0.8004 0.7898 1.6894 0.7653 0.8035 1.5843 0.8157 0.8277 1.6023 0.8195 0.8236 1.6001 0.8197 0.8164 0.8179 0.7751 1.6251 0.7734 0.7901 1.6904 0.8012 1.6252 0.8107 0.7645 0.7875 1.6289 0.8089 1.6911 0.7627 1.6344 0.7913 0.8098 1.5914 0.8263 0.8125 1.6888 0.7628 0.8034 1.5940 0.8152 0.8272 1.6940 0.8004 0.7898 1.6894 0.7653 0.8035 1.5843 0.8157 0.8277 1.6023 0.8195 0.8236 1.6001 0.8197 0.8164 0.8179 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1578 0.6601 0.7761 0.7754 0.6428 0.1408 0.6084 0.1420 0.7627 0.1334 0.1893 0.6683 0.7666 0.1546 0.6756 0.1502 0.1321 0.7577 0.1105 0.7598 0.6665 0.1710 0.1435 0.6772 0.7076 0.1621 0.1022 0.7605 0.6293 0.1582 0.6809 0.6680 0.1917 0.1594 0.6367 0.7479 0.1137 0.7637 0.6081 0.1283 0.6858 0.6648 0.1705 0.6995 0.6650 0.7076 0.6469 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019014225 -1067.936351892361 1.47233 0.29876 1.77109 -0.67448 -0.12232 -0.79680 -1.31105 -0.11702 -1.42807 2.41061 6.12729 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:2.0275,2.6973,-2.9979;-.0661,-4.9116,.6653;.7962,-1.7289,-.9041;-1.7905,.7869,-2.2875;-1.9786,-.0918,-1.8574;.6402,.4031,-3.5113;-.244,.5478,-3.1119;-2.5197,.9428,-2.8963;1.0475,-.2636,-2.9494;.6915,-4.3282,.7701;.6763,-3.7637,-.0288;.5177,-2.5682,-1.3334;1.0236,-2.6222,-2.1507;.9166,2.0841,2.8891;1.3168,2.5182,2.1276;-.0143,1.9371,2.6127;-.1814,-2.4987,2.6611;.1292,-3.1557,2.0042;.522,-1.8299,2.691;1.7799,-.4325,2.5153;2.7369,-.4782,2.6089;1.5225,.4959,2.7398;-1.3434,2.747,-.3918;-1.5626,2.0685,-1.062;-.3617,2.7831,-.3975;.9505,-.2203,-.0414;1.3105,-.3682,.866;.0058,-.0871,.1015;-1.6156,1.5668,1.9552;-2.3089,2.02,2.4459;-1.5728,2.0198,1.0691;-2.241,-1.1179,1.4981;-2.0342,-.1775,1.6611;-1.4987,-1.6178,1.9048;1.4037,2.5902,-.3433;1.3562,1.6248,-.232;1.6686,2.7069,-1.2824;-2.1862,-1.5686,-1.1532;-1.3284,-1.9964,-1.3122;1.5396,1.8709,-3.2157;-2.204,-1.402,-.1784;2.955,2.4438,-3.0295; 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 1289.9932167367 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 3.018e-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:2.0275,2.6973,-2.9979;-.0661,-4.9116,.6653;.7962,-1.7289,-.9041;-1.7905,.7869,-2.2875;-1.9786,-.0918,-1.8574;.6402,.4031,-3.5113;-.244,.5478,-3.1119;-2.5197,.9428,-2.8963;1.0475,-.2636,-2.9494;.6915,-4.3282,.7701;.6763,-3.7637,-.0288;.5177,-2.5682,-1.3334;1.0236,-2.6222,-2.1507;.9166,2.0841,2.8891;1.3168,2.5182,2.1276;-.0143,1.9371,2.6127;-.1814,-2.4987,2.6611;.1292,-3.1557,2.0042;.522,-1.8299,2.691;1.7799,-.4325,2.5153;2.7369,-.4782,2.6089;1.5225,.4959,2.7398;-1.3434,2.747,-.3918;-1.5626,2.0685,-1.062;-.3617,2.7831,-.3975;.9505,-.2203,-.0414;1.3105,-.3682,.866;.0058,-.0871,.1015;-1.6156,1.5668,1.9552;-2.3089,2.02,2.4459;-1.5728,2.0198,1.0691;-2.241,-1.1179,1.4981;-2.0342,-.1775,1.6611;-1.4987,-1.6178,1.9048;1.4037,2.5902,-.3433;1.3562,1.6248,-.232;1.6686,2.7069,-1.2824;-2.1862,-1.5686,-1.1532;-1.3284,-1.9964,-1.3122;1.5396,1.8709,-3.2157;-2.204,-1.402,-.1784;2.955,2.4438,-3.0295; 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 3049 GEPOL Volume 1618.6652 GEPOL Surface-area 1278.4281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04641647 1289.99321674 -2358.03963320 -4043.39978903 1685.36015583 -0.11761489 -2129.33826841 1061.29185194 2.00636447 69.999994421443 69.999994421443 139.999988842886 -70.152241991820 -6.261501865325 -76.413743857145 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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69.7264 70.0300 70.3398 70.7171 71.4086 72.1271 73.8124 74.0476 74.2916 74.6513 74.7642 74.9836 75.2448 75.3790 75.6128 75.7663 75.8541 76.1023 76.1771 76.4147 687.4212 688.6455 689.0794 689.7491 691.0269 692.8537 693.9763 695.0137 695.2630 695.6441 696.2079 696.2640 696.8161 697.4935 -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 -0.915721 0.458815 0.478195 -0.901652 0.474589 -0.916195 0.462640 0.468794 0.453588 -0.911871 0.462429 -0.897219 0.473088 -0.913535 0.453331 0.463204 -0.946560 0.448796 0.453748 -0.898634 0.471689 0.471257 -0.952378 0.456947 0.448960 -0.896546 0.474540 0.457442 -0.901260 0.467871 0.472279 -0.957561 0.455336 0.449798 -0.944931 0.447042 0.453008 -0.946980 0.447941 0.458881 0.459515 0.457322 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 8.9157 0.5412 0.5218 8.9017 0.5254 8.9162 0.5374 0.5312 0.5464 8.9119 0.5376 8.8972 0.5269 8.9135 0.5467 0.5368 8.9466 0.5512 0.5463 8.8986 0.5283 0.5287 8.9524 0.5431 0.5510 8.8965 0.5255 0.5426 8.9013 0.5321 0.5277 8.9576 0.5447 0.5502 8.9449 0.5530 0.5470 8.9470 0.5521 0.5411 0.5405 0.5427 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 -0.9157 0.4588 0.4782 -0.9017 0.4746 -0.9162 0.4626 0.4688 0.4536 -0.9119 0.4624 -0.8972 0.4731 -0.9135 0.4533 0.4632 -0.9466 0.4488 0.4537 -0.8986 0.4717 0.4713 -0.9524 0.4569 0.4490 -0.8965 0.4745 0.4574 -0.9013 0.4679 0.4723 -0.9576 0.4553 0.4498 -0.9449 0.4470 0.4530 -0.9470 0.4479 0.4589 0.4595 0.4573 1.6251 0.7734 0.7901 1.6905 0.8012 1.6251 0.8107 0.7645 0.7874 1.6288 0.8090 1.6910 0.7627 1.6343 0.7910 0.8098 1.5915 0.8263 0.8124 1.6886 0.7628 0.8034 1.5941 0.8152 0.8272 1.6940 0.8004 0.7897 1.6893 0.7653 0.8034 1.5841 0.8157 0.8277 1.6020 0.8196 0.8237 1.6002 0.8197 0.8163 0.8179 0.7751 1.6251 0.7734 0.7901 1.6905 0.8012 1.6251 0.8107 0.7645 0.7874 1.6288 0.8090 1.6910 0.7627 1.6343 0.7910 0.8098 1.5915 0.8263 0.8124 1.6886 0.7628 0.8034 1.5941 0.8152 0.8272 1.6940 0.8004 0.7897 1.6893 0.7653 0.8034 1.5841 0.8157 0.8277 1.6020 0.8196 0.8237 1.6002 0.8197 0.8163 0.8179 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1578 0.6600 0.7762 0.7754 0.6428 0.1409 0.6084 0.1422 0.7627 0.1333 0.1892 0.6682 0.7667 0.1546 0.6755 0.1502 0.1321 0.7577 0.1105 0.7602 0.6662 0.1710 0.1438 0.6773 0.7075 0.1621 0.1022 0.7605 0.6294 0.1580 0.6810 0.6678 0.1918 0.1596 0.6368 0.7479 0.1137 0.7636 0.6079 0.1283 0.6859 0.6649 0.1704 0.6995 0.6651 0.7077 0.6472 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019014954 -1067.936334986994 1.47625 0.29772 1.77397 -0.66322 -0.12120 -0.78442 -1.30575 -0.11667 -1.42241 2.40531 6.11382 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:2.0266,2.697,-2.9993;-.0649,-4.9123,.666;.797,-1.7284,-.9027;-1.7888,.7867,-2.2886;-1.977,-.0927,-1.86;.639,.4029,-3.5156;-.2453,.5463,-3.1155;-2.5176,.9431,-2.8976;1.0461,-.2637,-2.9542;.6917,-4.3274,.7693;.6744,-3.7635,-.03;.5183,-2.567,-1.3333;1.0253,-2.621,-2.1499;.9166,2.0864,2.8941;1.314,2.5185,2.1309;-.0142,1.9343,2.6198;-.1823,-2.4996,2.6616;.1293,-3.1558,2.0043;.5204,-1.83,2.6924;1.7777,-.4316,2.5185;2.7345,-.4796,2.6115;1.5233,.4982,2.7407;-1.3423,2.7449,-.3895;-1.5621,2.0678,-1.0608;-.3605,2.7813,-.3969;.95,-.2199,-.0411;1.3094,-.3666,.8665;.0055,-.0851,.1002;-1.6141,1.569,1.9582;-2.3086,2.0221,2.447;-1.5713,2.0192,1.0706;-2.2382,-1.1158,1.4968;-2.0314,-.1762,1.6615;-1.4965,-1.6163,1.9041;1.4025,2.588,-.3436;1.3553,1.6227,-.2327;1.6695,2.7049,-1.2819;-2.1857,-1.5688,-1.1552;-1.3282,-1.9972,-1.3139;1.5351,1.8734,-3.2197;-2.2031,-1.402,-.1808;2.953,2.4396,-3.0322; 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 1289.9469536432 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 3.017e-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:2.0266,2.697,-2.9993;-.0649,-4.9123,.666;.797,-1.7284,-.9027;-1.7888,.7867,-2.2886;-1.977,-.0927,-1.86;.639,.4029,-3.5156;-.2453,.5463,-3.1155;-2.5176,.9431,-2.8976;1.0461,-.2637,-2.9542;.6917,-4.3274,.7693;.6744,-3.7635,-.03;.5183,-2.567,-1.3333;1.0253,-2.621,-2.1499;.9166,2.0864,2.8941;1.314,2.5185,2.1309;-.0142,1.9343,2.6198;-.1823,-2.4996,2.6616;.1293,-3.1558,2.0043;.5204,-1.83,2.6924;1.7777,-.4316,2.5185;2.7345,-.4796,2.6115;1.5233,.4982,2.7407;-1.3423,2.7449,-.3895;-1.5621,2.0678,-1.0608;-.3605,2.7813,-.3969;.95,-.2199,-.0411;1.3094,-.3666,.8665;.0055,-.0851,.1002;-1.6141,1.569,1.9582;-2.3086,2.0221,2.447;-1.5713,2.0192,1.0706;-2.2382,-1.1158,1.4968;-2.0314,-.1762,1.6615;-1.4965,-1.6163,1.9041;1.4025,2.588,-.3436;1.3553,1.6227,-.2327;1.6695,2.7049,-1.2819;-2.1857,-1.5688,-1.1552;-1.3282,-1.9972,-1.3139;1.5351,1.8734,-3.2197;-2.2031,-1.402,-.1808;2.953,2.4396,-3.0322; 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 3045 GEPOL Volume 1618.5649 GEPOL Surface-area 1278.3861 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04645953 1289.94695364 -2357.99341317 -4043.30219905 1685.30878589 -0.11759898 -2129.34338435 1061.29692482 2.00635970 69.999987827133 69.999987827133 139.999975654267 -70.152801742065 -6.261544710505 -76.414346452569 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 8.9157 0.5412 0.5218 8.9016 0.5254 8.9162 0.5374 0.5312 0.5465 8.9119 0.5375 8.8972 0.5269 8.9136 0.5466 0.5368 8.9465 0.5512 0.5463 8.8987 0.5284 0.5287 8.9524 0.5431 0.5510 8.8964 0.5254 0.5425 8.9014 0.5322 0.5277 8.9576 0.5447 0.5502 8.9449 0.5528 0.5471 8.9468 0.5520 0.5412 0.5405 0.5426 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 -0.9157 0.4588 0.4782 -0.9016 0.4746 -0.9162 0.4626 0.4688 0.4535 -0.9119 0.4625 -0.8972 0.4731 -0.9136 0.4534 0.4632 -0.9465 0.4488 0.4537 -0.8987 0.4716 0.4713 -0.9524 0.4569 0.4490 -0.8964 0.4746 0.4575 -0.9014 0.4678 0.4723 -0.9576 0.4553 0.4498 -0.9449 0.4472 0.4529 -0.9468 0.4480 0.4588 0.4595 0.4574 1.6250 0.7734 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0.7604 0.6660 0.1709 0.1440 0.6773 0.7075 0.1622 0.1023 0.7606 0.6294 0.1577 0.6812 0.6674 0.1920 0.1600 0.6371 0.7477 0.1140 0.7637 0.6077 0.1282 0.6861 0.6648 0.1701 0.6992 0.6654 0.7076 0.6475 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019013762 -1067.936388707535 1.47234 0.29725 1.76958 -0.67300 -0.12164 -0.79464 -1.31333 -0.11806 -1.43139 2.41076 6.12766 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:2.0219,2.6952,-3.0036;-.0661,-4.9112,.664;.7976,-1.7259,-.9028;-1.7864,.786,-2.2906;-1.9748,-.0936,-1.8628;.6362,.4005,-3.5234;-.2471,.5465,-3.1214;-2.5153,.9428,-2.8995;1.0424,-.2659,-2.961;.691,-4.3272,.7691;.676,-3.7627,-.0297;.5202,-2.5657,-1.332;1.0263,-2.6199,-2.1491;.9155,2.0859,2.9026;1.3155,2.5197,2.1418;-.0157,1.9381,2.6269;-.1831,-2.5004,2.6627;.1277,-3.1569,2.0054;.52,-1.8314,2.6933;1.7755,-.4318,2.521;2.7323,-.478,2.6154;1.5189,.4967,2.7459;-1.3405,2.7425,-.3875;-1.5604,2.0656,-1.0588;-.3584,2.7786,-.3955;.9491,-.2183,-.0409;1.3086,-.3652,.8663;.0045,-.0834,.0997;-1.6121,1.5715,1.9609;-2.3064,2.0237,2.4508;-1.5701,2.0224,1.0736;-2.2347,-1.1138,1.495;-2.0284,-.1744,1.6612;-1.4932,-1.6144,1.9029;1.4022,2.5855,-.3446;1.3553,1.6202,-.2342;1.6679,2.7028,-1.2831;-2.1845,-1.5695,-1.1583;-1.3269,-1.9979,-1.3165;1.5342,1.8696,-3.2243;-2.2017,-1.4024,-.1843;2.9494,2.4416,-3.0357; 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 1289.8331413650 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 3.018e-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:2.0219,2.6952,-3.0036;-.0661,-4.9112,.664;.7976,-1.7259,-.9028;-1.7864,.786,-2.2906;-1.9748,-.0936,-1.8628;.6362,.4005,-3.5234;-.2471,.5465,-3.1214;-2.5153,.9428,-2.8995;1.0424,-.2659,-2.961;.691,-4.3272,.7691;.676,-3.7627,-.0297;.5202,-2.5657,-1.332;1.0263,-2.6199,-2.1491;.9155,2.0859,2.9026;1.3155,2.5197,2.1418;-.0157,1.9381,2.6269;-.1831,-2.5004,2.6627;.1277,-3.1569,2.0054;.52,-1.8314,2.6933;1.7755,-.4318,2.521;2.7323,-.478,2.6154;1.5189,.4967,2.7459;-1.3405,2.7425,-.3875;-1.5604,2.0656,-1.0588;-.3584,2.7786,-.3955;.9491,-.2183,-.0409;1.3086,-.3652,.8663;.0045,-.0834,.0997;-1.6121,1.5715,1.9609;-2.3064,2.0237,2.4508;-1.5701,2.0224,1.0736;-2.2347,-1.1138,1.495;-2.0284,-.1744,1.6612;-1.4932,-1.6144,1.9029;1.4022,2.5855,-.3446;1.3553,1.6202,-.2342;1.6679,2.7028,-1.2831;-2.1845,-1.5695,-1.1583;-1.3269,-1.9979,-1.3165;1.5342,1.8696,-3.2243;-2.2017,-1.4024,-.1843;2.9494,2.4416,-3.0357; 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 3046 GEPOL Volume 1618.5541 GEPOL Surface-area 1278.6435 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04639635 1289.83314137 -2357.87953771 -4043.08197206 1685.20243434 -0.11762727 -2129.34355002 1061.29715367 2.00635943 69.999977397400 69.999977397400 139.999954794799 -70.153131814531 -6.261565145992 -76.414696960523 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 8.9158 0.5412 0.5217 8.9016 0.5254 8.9163 0.5374 0.5312 0.5466 8.9120 0.5375 8.8973 0.5269 8.9135 0.5466 0.5367 8.9465 0.5512 0.5463 8.8987 0.5285 0.5289 8.9525 0.5432 0.5508 8.8963 0.5254 0.5423 8.9016 0.5322 0.5275 8.9577 0.5448 0.5504 8.9449 0.5525 0.5474 8.9466 0.5520 0.5414 0.5406 0.5427 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 -0.9158 0.4588 0.4783 -0.9016 0.4746 -0.9163 0.4626 0.4688 0.4534 -0.9120 0.4625 -0.8973 0.4731 -0.9135 0.4534 0.4633 -0.9465 0.4488 0.4537 -0.8987 0.4715 0.4711 -0.9525 0.4568 0.4492 -0.8963 0.4746 0.4577 -0.9016 0.4678 0.4725 -0.9577 0.4552 0.4496 -0.9449 0.4475 0.4526 -0.9466 0.4480 0.4586 0.4594 0.4573 1.6247 0.7734 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0.7576 0.1106 0.7609 0.6657 0.1710 0.1443 0.6773 0.7074 0.1624 0.1024 0.7607 0.6295 0.1573 0.6815 0.6667 0.1922 0.1606 0.6375 0.7474 0.1144 0.7637 0.6073 0.1281 0.6863 0.6647 0.1695 0.6987 0.6661 0.7075 0.6482 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.019008356 -1067.936354137880 1.47430 0.29575 1.77005 -0.66232 -0.12140 -0.78372 -1.30871 -0.11771 -1.42642 2.40457 6.11194 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:2.0118,2.691,-3.0142;-.0678,-4.9092,.6599;.8002,-1.7208,-.901;-1.7807,.7843,-2.2964;-1.9701,-.0957,-1.8696;.6292,.3953,-3.5434;-.2526,.541,-3.1369;-2.5108,.9433,-2.9033;1.0376,-.2708,-2.9814;.6899,-4.3264,.7675;.677,-3.7597,-.03;.5252,-2.5615,-1.3303;1.03,-2.614,-2.1483;.911,2.0844,2.9283;1.3204,2.5301,2.1787;-.0183,1.9432,2.6415;-.1854,-2.503,2.665;.1266,-3.1578,2.0065;.5176,-1.8338,2.6984;1.7687,-.4315,2.5289;2.725,-.4788,2.6271;1.5123,.496,2.7574;-1.3352,2.7366,-.3819;-1.556,2.0608,-1.0538;-.3524,2.772,-.3916;.9487,-.2141,-.0394;1.3027,-.3636,.869;.0035,-.0768,.0951;-1.6073,1.5783,1.9701;-2.3048,2.0298,2.4563;-1.5645,2.0247,1.08;-2.2263,-1.1082,1.49;-2.0178,-.1699,1.6601;-1.4889,-1.6128,1.9006;1.4027,2.5807,-.3481;1.3582,1.6154,-.2319;1.6605,2.6937,-1.2889;-2.1811,-1.5723,-1.1665;-1.322,-1.9988,-1.3222;1.5237,1.8667,-3.2381;-2.1976,-1.3997,-.1939;2.9392,2.4377,-3.0506; 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 1289.3214263611 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 0.025 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:2.0118,2.691,-3.0142;-.0678,-4.9092,.6599;.8002,-1.7208,-.901;-1.7807,.7843,-2.2964;-1.9701,-.0957,-1.8696;.6292,.3953,-3.5434;-.2526,.541,-3.1369;-2.5108,.9433,-2.9033;1.0376,-.2708,-2.9814;.6899,-4.3264,.7675;.677,-3.7597,-.03;.5252,-2.5615,-1.3303;1.03,-2.614,-2.1483;.911,2.0844,2.9283;1.3204,2.5301,2.1787;-.0183,1.9432,2.6415;-.1854,-2.503,2.665;.1266,-3.1578,2.0065;.5176,-1.8338,2.6984;1.7687,-.4315,2.5289;2.725,-.4788,2.6271;1.5123,.496,2.7574;-1.3352,2.7366,-.3819;-1.556,2.0608,-1.0538;-.3524,2.772,-.3916;.9487,-.2141,-.0394;1.3027,-.3636,.869;.0035,-.0768,.0951;-1.6073,1.5783,1.9701;-2.3048,2.0298,2.4563;-1.5645,2.0247,1.08;-2.2263,-1.1082,1.49;-2.0178,-.1699,1.6601;-1.4889,-1.6128,1.9006;1.4027,2.5807,-.3481;1.3582,1.6154,-.2319;1.6605,2.6937,-1.2889;-2.1811,-1.5723,-1.1665;-1.322,-1.9988,-1.3222;1.5237,1.8667,-3.2381;-2.1976,-1.3997,-.1939;2.9392,2.4377,-3.0506; 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 3043 GEPOL Volume 1618.7318 GEPOL Surface-area 1279.5159 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04631194 1289.32142636 -2357.36773830 -4042.07013023 1684.70239193 -0.11790313 -2129.34181511 1061.29550316 2.00636091 69.999960514126 69.999960514126 139.999921028251 -70.152897595114 -6.261502301012 -76.414399896126 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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0.1323 0.7575 0.1110 0.7623 0.6644 0.1711 0.1452 0.6774 0.7071 0.1627 0.1028 0.7609 0.6296 0.1564 0.6825 0.6651 0.1926 0.1621 0.6383 0.7468 0.1153 0.7637 0.6064 0.1277 0.6868 0.6646 0.1683 0.6979 0.6672 0.7072 0.6494 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018990521 -1067.936395621339 1.47187 0.29234 1.76421 -0.64475 -0.12062 -0.76537 -1.30726 -0.11567 -1.42293 2.39227 6.08066 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:2.0036,2.6872,-3.0207;-.0692,-4.9069,.6561;.8024,-1.7185,-.9009;-1.7802,.7841,-2.2991;-1.9691,-.0971,-1.8748;.6246,.3902,-3.5536;-.2547,.5386,-3.1426;-2.5114,.9454,-2.9041;1.0361,-.2752,-2.9927;.6889,-4.3254,.7667;.6785,-3.7573,-.0298;.5282,-2.559,-1.3312;1.033,-2.6097,-2.1494;.9089,2.0831,2.9444;1.323,2.5364,2.2018;-.0181,1.9421,2.6496;-.1865,-2.5041,2.6661;.1256,-3.1579,2.0067;.5167,-1.8351,2.7012;1.7641,-.4317,2.5322;2.72,-.4801,2.634;1.5071,.4943,2.7666;-1.332,2.7345,-.3805;-1.5547,2.0598,-1.0527;-.3491,2.7699,-.3925;.9499,-.2123,-.0371;1.3013,-.3608,.8725;.0044,-.0745,.0955;-1.6039,1.5811,1.9744;-2.3045,2.0321,2.4566;-1.5597,2.0245,1.0826;-2.2235,-1.1054,1.4871;-2.0154,-.1672,1.6591;-1.4882,-1.6113,1.8994;1.4049,2.5804,-.3516;1.3619,1.6155,-.2292;1.6588,2.6884,-1.294;-2.1776,-1.5734,-1.1692;-1.3177,-1.9986,-1.3244;1.5186,1.8615,-3.2462;-2.1945,-1.3998,-.1968;2.932,2.4381,-3.0605; 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 1288.9681720890 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 3.025e-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 0.020 sec Total time needed 0.034 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:2.0036,2.6872,-3.0207;-.0692,-4.9069,.6561;.8024,-1.7185,-.9009;-1.7802,.7841,-2.2991;-1.9691,-.0971,-1.8748;.6246,.3902,-3.5536;-.2547,.5386,-3.1426;-2.5114,.9454,-2.9041;1.0361,-.2752,-2.9927;.6889,-4.3254,.7667;.6785,-3.7573,-.0298;.5282,-2.559,-1.3312;1.033,-2.6097,-2.1494;.9089,2.0831,2.9444;1.323,2.5364,2.2018;-.0181,1.9421,2.6496;-.1865,-2.5041,2.6661;.1256,-3.1579,2.0067;.5167,-1.8351,2.7012;1.7641,-.4317,2.5322;2.72,-.4801,2.634;1.5071,.4943,2.7666;-1.332,2.7345,-.3805;-1.5547,2.0598,-1.0527;-.3491,2.7699,-.3925;.9499,-.2123,-.0371;1.3013,-.3608,.8725;.0044,-.0745,.0955;-1.6039,1.5811,1.9744;-2.3045,2.0321,2.4566;-1.5597,2.0245,1.0826;-2.2235,-1.1054,1.4871;-2.0154,-.1672,1.6591;-1.4882,-1.6113,1.8994;1.4049,2.5804,-.3516;1.3619,1.6155,-.2292;1.6588,2.6884,-1.294;-2.1776,-1.5734,-1.1692;-1.3177,-1.9986,-1.3244;1.5186,1.8615,-3.2462;-2.1945,-1.3998,-.1968;2.932,2.4381,-3.0605; 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 3043 GEPOL Volume 1619.0312 GEPOL Surface-area 1280.1031 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04624234 1288.96817209 -2357.01441443 -4041.37749587 1684.36308144 -0.11801440 -2129.33556745 1061.28932511 2.00636671 69.999955084487 69.999955084487 139.999910168975 -70.152325039864 -6.261427139975 -76.413752179838 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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0.1500 0.1321 0.7574 0.1113 0.7633 0.6639 0.1712 0.1455 0.6775 0.7068 0.1626 0.1031 0.7608 0.6294 0.1564 0.6828 0.6646 0.1925 0.1626 0.6381 0.7468 0.1154 0.7637 0.6063 0.1276 0.6869 0.6647 0.1681 0.6980 0.6675 0.7070 0.6496 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018976326 -1067.936418329846 1.47663 0.29221 1.76885 -0.63432 -0.12016 -0.75447 -1.30233 -0.11157 -1.41390 2.38687 6.06694 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:2.0025,2.6865,-3.0209;-.0692,-4.9057,.6557;.804,-1.7183,-.9024;-1.7827,.7849,-2.2993;-1.971,-.0945,-1.8709;.6257,.3889,-3.5506;-.2548,.5349,-3.1424;-2.5153,.9449,-2.9029;1.038,-.2771,-2.9911;.6891,-4.3243,.7662;.6786,-3.7568,-.0305;.5289,-2.558,-1.3332;1.0336,-2.6082,-2.1514;.9086,2.0812,2.9461;1.323,2.5344,2.204;-.0182,1.9414,2.6505;-.1867,-2.5038,2.6659;.1252,-3.1576,2.0064;.5165,-1.8346,2.7005;1.7635,-.4325,2.5323;2.7194,-.4822,2.6337;1.5077,.4939,2.7666;-1.3318,2.7365,-.3838;-1.5545,2.0607,-1.0548;-.3492,2.7722,-.3948;.9523,-.2127,-.0344;1.3031,-.3615,.8761;.0067,-.0759,.0991;-1.6035,1.5787,1.9715;-2.3038,2.0295,2.4543;-1.5582,2.0254,1.0816;-2.2267,-1.1065,1.4872;-2.0189,-.1677,1.6568;-1.4906,-1.6114,1.8989;1.4079,2.5833,-.3527;1.3638,1.6186,-.2308;1.6585,2.6916,-1.2962;-2.1762,-1.5729,-1.1674;-1.3158,-1.9972,-1.323;1.5164,1.8609,-3.245;-2.1938,-1.4,-.1944;2.9306,2.4367,-3.0615; 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 1288.9068087510 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 3.025e-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 0.011 sec Total time needed 0.025 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:2.0025,2.6865,-3.0209;-.0692,-4.9057,.6557;.804,-1.7183,-.9024;-1.7827,.7849,-2.2993;-1.971,-.0945,-1.8709;.6257,.3889,-3.5506;-.2548,.5349,-3.1424;-2.5153,.9449,-2.9029;1.038,-.2771,-2.9911;.6891,-4.3243,.7662;.6786,-3.7568,-.0305;.5289,-2.558,-1.3332;1.0336,-2.6082,-2.1514;.9086,2.0812,2.9461;1.323,2.5344,2.204;-.0182,1.9414,2.6505;-.1867,-2.5038,2.6659;.1252,-3.1576,2.0064;.5165,-1.8346,2.7005;1.7635,-.4325,2.5323;2.7194,-.4822,2.6337;1.5077,.4939,2.7666;-1.3318,2.7365,-.3838;-1.5545,2.0607,-1.0548;-.3492,2.7722,-.3948;.9523,-.2127,-.0344;1.3031,-.3615,.8761;.0067,-.0759,.0991;-1.6035,1.5787,1.9715;-2.3038,2.0295,2.4543;-1.5582,2.0254,1.0816;-2.2267,-1.1065,1.4872;-2.0189,-.1677,1.6568;-1.4906,-1.6114,1.8989;1.4079,2.5833,-.3527;1.3638,1.6186,-.2308;1.6585,2.6916,-1.2962;-2.1762,-1.5729,-1.1674;-1.3158,-1.9972,-1.323;1.5164,1.8609,-3.245;-2.1938,-1.4,-.1944;2.9306,2.4367,-3.0615; 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 3046 GEPOL Volume 1619.0736 GEPOL Surface-area 1280.1730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04621894 1288.90680875 -2356.95302769 -4041.25861507 1684.30558739 -0.11807450 -2129.33842839 1061.29220946 2.00636395 69.999954390210 69.999954390210 139.999908780420 -70.152592975464 -6.261406077535 -76.413999053000 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 8.9159 0.5412 0.5218 8.9015 0.5255 8.9165 0.5373 0.5312 0.5465 8.9119 0.5375 8.8971 0.5266 8.9131 0.5459 0.5362 8.9468 0.5513 0.5462 8.8987 0.5285 0.5287 8.9524 0.5435 0.5506 8.8964 0.5253 0.5424 8.9017 0.5322 0.5272 8.9575 0.5450 0.5505 8.9456 0.5523 0.5481 8.9465 0.5519 0.5415 0.5407 0.5429 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 -0.9159 0.4588 0.4782 -0.9015 0.4745 -0.9165 0.4627 0.4688 0.4535 -0.9119 0.4625 -0.8971 0.4734 -0.9131 0.4541 0.4638 -0.9468 0.4487 0.4538 -0.8987 0.4715 0.4713 -0.9524 0.4565 0.4494 -0.8964 0.4747 0.4576 -0.9017 0.4678 0.4728 -0.9575 0.4550 0.4495 -0.9456 0.4477 0.4519 -0.9465 0.4481 0.4585 0.4593 0.4571 1.6242 0.7734 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0.7573 0.1114 0.7633 0.6641 0.1713 0.1452 0.6776 0.7067 0.1624 0.1032 0.7607 0.6291 0.1570 0.6827 0.6651 0.1922 0.1622 0.6376 0.7472 0.1151 0.7636 0.6069 0.1277 0.6867 0.6649 0.1685 0.6986 0.6672 0.7069 0.6491 0 36 0 39 0 41 1 9 2 11 2 25 3 4 3 6 3 7 3 23 4 37 5 6 5 8 5 39 9 10 9 17 10 11 11 12 11 38 13 14 13 15 13 21 15 28 16 17 16 18 16 33 18 19 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018972750 -1067.936427257361 1.47318 0.29399 1.76717 -0.63447 -0.12093 -0.75540 -1.30000 -0.10792 -1.40792 2.38239 6.05554 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:2.0025,2.6865,-3.0209;-.0692,-4.9057,.6557;.804,-1.7183,-.9024;-1.7827,.7849,-2.2993;-1.971,-.0945,-1.8709;.6257,.3889,-3.5506;-.2548,.5349,-3.1424;-2.5153,.9449,-2.9029;1.038,-.2771,-2.9911;.6891,-4.3243,.7662;.6786,-3.7568,-.0305;.5289,-2.558,-1.3332;1.0336,-2.6082,-2.1514;.9086,2.0812,2.9461;1.323,2.5344,2.204;-.0182,1.9414,2.6505;-.1867,-2.5038,2.6659;.1252,-3.1576,2.0064;.5165,-1.8346,2.7005;1.7635,-.4325,2.5323;2.7194,-.4822,2.6337;1.5077,.4939,2.7666;-1.3318,2.7365,-.3838;-1.5545,2.0607,-1.0548;-.3492,2.7722,-.3948;.9523,-.2127,-.0344;1.3031,-.3615,.8761;.0067,-.0759,.0991;-1.6035,1.5787,1.9715;-2.3038,2.0295,2.4543;-1.5582,2.0254,1.0816;-2.2267,-1.1065,1.4872;-2.0189,-.1677,1.6568;-1.4906,-1.6114,1.8989;1.4079,2.5833,-.3527;1.3638,1.6186,-.2308;1.6585,2.6916,-1.2962;-2.1762,-1.5729,-1.1674;-1.3158,-1.9972,-1.323;1.5164,1.8609,-3.245;-2.1938,-1.4,-.1944;2.9306,2.4367,-3.0615; 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 1288.9068087510 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 3.025e-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:2.0025,2.6865,-3.0209;-.0692,-4.9057,.6557;.804,-1.7183,-.9024;-1.7827,.7849,-2.2993;-1.971,-.0945,-1.8709;.6257,.3889,-3.5506;-.2548,.5349,-3.1424;-2.5153,.9449,-2.9029;1.038,-.2771,-2.9911;.6891,-4.3243,.7662;.6786,-3.7568,-.0305;.5289,-2.558,-1.3332;1.0336,-2.6082,-2.1514;.9086,2.0812,2.9461;1.323,2.5344,2.204;-.0182,1.9414,2.6505;-.1867,-2.5038,2.6659;.1252,-3.1576,2.0064;.5165,-1.8346,2.7005;1.7635,-.4325,2.5323;2.7194,-.4822,2.6337;1.5077,.4939,2.7666;-1.3318,2.7365,-.3838;-1.5545,2.0607,-1.0548;-.3492,2.7722,-.3948;.9523,-.2127,-.0344;1.3031,-.3615,.8761;.0067,-.0759,.0991;-1.6035,1.5787,1.9715;-2.3038,2.0295,2.4543;-1.5582,2.0254,1.0816;-2.2267,-1.1065,1.4872;-2.0189,-.1677,1.6568;-1.4906,-1.6114,1.8989;1.4079,2.5833,-.3527;1.3638,1.6186,-.2308;1.6585,2.6916,-1.2962;-2.1762,-1.5729,-1.1674;-1.3158,-1.9972,-1.323;1.5164,1.8609,-3.245;-2.1938,-1.4,-.1944;2.9306,2.4367,-3.0615; 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 3046 GEPOL Volume 1619.0736 GEPOL Surface-area 1280.1730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04621040 1288.90680875 -2356.95301915 -4041.25817252 1684.30515337 -0.11807435 -2129.33783363 1061.29162323 2.00636450 69.999954389523 69.999954389523 139.999908779046 -70.152576666729 -6.261405543947 -76.413982210676 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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