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:-.2338,-.8327,3.3185;2.9556,3.2755,2.2037;2.052,-1.461,-2.071;-1.0153,-3.022,-.7204;-.5151,-2.3615,-.1936;-3.2549,.2695,.2963;-2.4116,.7845,.3022;-.3925,-3.3086,-1.3956;-3.9604,.9171,.392;2.7687,2.3479,2.0286;1.8524,2.21,2.3602;1.5788,-1.8192,-2.8494;2.196,-1.7253,-3.5815;-2.7214,-1.4493,2.3949;-2.5081,-2.2606,1.9217;-2.9499,-.8144,1.684;-.832,1.3677,.3904;-.4592,1.7863,-.418;-.3906,.4876,.4342;2.7233,-.7607,-.5911;3.5362,-1.1209,-.2237;2.8443,.228,-.628;.3345,-1.0793,.6228;.344,-1.1081,1.5994;1.2629,-.999,.3098;-.3934,.0794,-3.2348;-1.1861,-.3085,-2.803;.3091,-.594,-3.1181;.2176,1.9789,2.877;.1463,1.0723,3.2177;-.1904,1.9117,1.9905;-2.5554,-1.1499,-2.0578;-2.892,-.6121,-1.3204;-2.0542,-1.8659,-1.6153;.3728,2.2032,-1.8741;.0936,1.4209,-2.4257;.0524,2.9851,-2.3346;2.8924,1.8682,-.6522;2.7937,2.0907,.2997;.0122,-1.4793,3.9869;2.0376,2.0814,-1.069;-1.1662,-1.0375,3.0752; 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 1295.4051830303 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 2.988e-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:-.2338,-.8327,3.3185;2.9556,3.2755,2.2037;2.052,-1.461,-2.071;-1.0153,-3.022,-.7204;-.5151,-2.3615,-.1936;-3.2549,.2695,.2963;-2.4116,.7845,.3022;-.3925,-3.3086,-1.3956;-3.9604,.9171,.392;2.7687,2.3479,2.0286;1.8524,2.21,2.3602;1.5788,-1.8192,-2.8494;2.196,-1.7253,-3.5815;-2.7214,-1.4493,2.3949;-2.5081,-2.2606,1.9217;-2.9499,-.8144,1.684;-.832,1.3677,.3904;-.4592,1.7863,-.418;-.3906,.4876,.4342;2.7233,-.7607,-.5911;3.5362,-1.1209,-.2237;2.8443,.228,-.628;.3345,-1.0793,.6228;.344,-1.1081,1.5994;1.2629,-.999,.3098;-.3934,.0794,-3.2348;-1.1861,-.3085,-2.803;.3091,-.594,-3.1181;.2176,1.9789,2.877;.1463,1.0723,3.2177;-.1904,1.9117,1.9905;-2.5554,-1.1499,-2.0578;-2.892,-.6121,-1.3204;-2.0542,-1.8659,-1.6153;.3728,2.2032,-1.8741;.0936,1.4209,-2.4257;.0524,2.9851,-2.3346;2.8924,1.8682,-.6522;2.7937,2.0907,.2997;.0122,-1.4793,3.9869;2.0376,2.0814,-1.069;-1.1662,-1.0375,3.0752; 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 3010 GEPOL Volume 1611.1478 GEPOL Surface-area 1258.8417 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04709485 1295.40518303 -2363.45227788 -4056.51132698 1693.05904910 -0.09415854 -2129.35574145 1061.30864659 2.00634919 69.999984310045 69.999984310045 139.999968620091 -70.159134639565 -6.265304545624 -76.424439185189 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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24.0086 24.0961 24.5272 24.6713 24.9089 25.1344 25.4082 25.4666 25.5716 25.7733 25.9967 26.0949 26.2376 26.6194 26.9759 27.0347 27.2063 27.4331 27.6214 28.0000 28.0714 28.2514 28.4888 28.7331 28.7494 28.9567 29.4350 30.0849 30.1357 30.5428 30.7956 30.8974 31.2072 31.5630 31.6473 31.7441 32.0014 32.1108 32.4318 32.6823 32.7627 33.1124 33.1446 33.2810 33.6748 33.8120 33.9081 34.2318 34.4194 34.4423 34.8916 35.3248 35.5605 35.9168 36.8137 38.0551 38.8763 39.1135 39.8570 40.3367 40.6534 46.5988 47.3347 47.6586 48.0867 48.1030 48.1621 48.2372 48.2725 48.3586 48.3715 48.3899 48.4335 48.4990 48.5050 48.5245 48.5688 48.6448 48.6616 48.6794 48.7134 48.7326 48.7642 48.8156 48.8409 48.8598 48.8801 48.9127 48.9416 48.9678 49.0217 49.0617 49.1440 49.2072 49.3490 49.4912 49.5372 49.9026 50.3303 50.7854 51.4814 51.7574 51.9820 52.4145 53.0029 53.3237 53.4998 53.5986 53.9668 54.0373 54.1809 54.4724 55.0675 55.1831 55.4429 55.6154 56.1319 67.7763 68.3606 68.7176 68.9823 69.1778 69.5359 69.7220 69.8461 70.0692 70.2716 70.9559 71.1485 71.6218 72.2231 73.8964 74.1580 74.4498 74.6059 74.7318 74.9901 75.0809 75.1010 75.1806 75.4593 75.8859 76.2443 76.4517 76.7492 687.3214 688.6786 689.3158 690.2518 691.1817 691.7937 694.3471 694.8381 695.0694 695.3901 696.1100 696.6496 696.9244 697.5746 -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 -0.899687 0.456754 0.466201 -0.918083 0.464713 -0.899945 0.475592 0.452468 0.468750 -0.919682 0.457809 -0.912382 0.459817 -0.911291 0.458483 0.461412 -0.938799 0.467698 0.463666 -0.902667 0.470725 0.473538 -0.927242 0.464842 0.474273 -0.958979 0.449585 0.450952 -0.936743 0.451613 0.455387 -0.947381 0.447665 0.446835 -0.905206 0.473483 0.467751 -0.949800 0.456195 0.467096 0.457199 0.467383 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 8.8997 0.5432 0.5338 8.9181 0.5353 8.8999 0.5244 0.5475 0.5312 8.9197 0.5422 8.9124 0.5402 8.9113 0.5415 0.5386 8.9388 0.5323 0.5363 8.9027 0.5293 0.5265 8.9272 0.5352 0.5257 8.9590 0.5504 0.5490 8.9367 0.5484 0.5446 8.9474 0.5523 0.5532 8.9052 0.5265 0.5322 8.9498 0.5438 0.5329 0.5428 0.5326 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 -0.8997 0.4568 0.4662 -0.9181 0.4647 -0.8999 0.4756 0.4525 0.4688 -0.9197 0.4578 -0.9124 0.4598 -0.9113 0.4585 0.4614 -0.9388 0.4677 0.4637 -0.9027 0.4707 0.4735 -0.9272 0.4648 0.4743 -0.9590 0.4496 0.4510 -0.9367 0.4516 0.4554 -0.9474 0.4477 0.4468 -0.9052 0.4735 0.4678 -0.9498 0.4562 0.4671 0.4572 0.4674 1.6782 0.7753 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0.1493 0.7721 0.6715 0.1559 0.6512 0.6442 0.1330 0.1538 0.1568 0.7612 0.6042 0.1491 0.1965 0.6673 0.6438 0.6672 0.6739 0.1890 0.1604 0.7152 0.6831 0.7042 0.6784 0.6090 0.7636 0.1168 0.6619 0.6930 0 23 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 33 4 22 5 6 5 8 5 15 5 32 6 16 9 10 9 38 10 28 11 12 11 27 13 14 13 15 13 41 16 17 16 18 16 30 17 34 18 22 19 20 19 21 19 24 21 37 22 23 22 24 25 26 25 27 25 35 26 31 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018652392 -1067.933928116544 1.37184 0.09684 1.46868 0.15900 -0.07335 0.08565 0.56772 0.32459 0.89231 1.72063 4.37350 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:-.2325,-.8344,3.3178;2.9444,3.2818,2.1935;2.0528,-1.4601,-2.0694;-1.0153,-3.021,-.7223;-.5158,-2.3617,-.1934;-3.2546,.2704,.2954;-2.411,.7852,.3046;-.3914,-3.3044,-1.3978;-3.9604,.9178,.3899;2.7704,2.3505,2.0281;1.8546,2.2041,2.3594;1.5791,-1.8195,-2.847;2.1958,-1.7237,-3.5789;-2.7211,-1.4479,2.3951;-2.5085,-2.2599,1.9234;-2.9495,-.8134,1.6839;-.8316,1.3668,.3906;-.459,1.7856,-.4179;-.3907,.4863,.4324;2.7248,-.7626,-.5894;3.5375,-1.1233,-.2217;2.8448,.2266,-.6236;.3351,-1.0809,.6233;.3442,-1.1092,1.6;1.2635,-.9999,.3103;-.3925,.08,-3.2335;-1.186,-.3079,-2.803;.3099,-.5933,-3.1151;.2184,1.9778,2.8755;.1469,1.0713,3.2164;-.1909,1.9098,1.9898;-2.5557,-1.1483,-2.0582;-2.8928,-.6102,-1.3211;-2.0546,-1.8641,-1.615;.3733,2.2028,-1.8742;.0896,1.4218,-2.4255;.0519,2.9862,-2.3312;2.8915,1.8658,-.654;2.7965,2.0915,.2983;.0129,-1.4823,3.9851;2.0356,2.0794,-1.0681;-1.1656,-1.037,3.0753; 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 1295.5273459397 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 2.986e-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:-.2325,-.8344,3.3178;2.9444,3.2818,2.1935;2.0528,-1.4601,-2.0694;-1.0153,-3.021,-.7223;-.5158,-2.3617,-.1934;-3.2546,.2704,.2954;-2.411,.7852,.3046;-.3914,-3.3044,-1.3978;-3.9604,.9178,.3899;2.7704,2.3505,2.0281;1.8546,2.2041,2.3594;1.5791,-1.8195,-2.847;2.1958,-1.7237,-3.5789;-2.7211,-1.4479,2.3951;-2.5085,-2.2599,1.9234;-2.9495,-.8134,1.6839;-.8316,1.3668,.3906;-.459,1.7856,-.4179;-.3907,.4863,.4324;2.7248,-.7626,-.5894;3.5375,-1.1233,-.2217;2.8448,.2266,-.6236;.3351,-1.0809,.6233;.3442,-1.1092,1.6;1.2635,-.9999,.3103;-.3925,.08,-3.2335;-1.186,-.3079,-2.803;.3099,-.5933,-3.1151;.2184,1.9778,2.8755;.1469,1.0713,3.2164;-.1909,1.9098,1.9898;-2.5557,-1.1483,-2.0582;-2.8928,-.6102,-1.3211;-2.0546,-1.8641,-1.615;.3733,2.2028,-1.8742;.0896,1.4218,-2.4255;.0519,2.9862,-2.3312;2.8915,1.8658,-.654;2.7965,2.0915,.2983;.0129,-1.4823,3.9851;2.0356,2.0794,-1.0681;-1.1656,-1.037,3.0753; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3009 GEPOL Volume 1611.2325 GEPOL Surface-area 1258.7309 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04711700 1295.52734594 -2363.57446294 -4056.73856050 1693.16409756 -0.09419294 -2129.35404073 1061.30692373 2.00635084 69.999985232265 69.999985232265 139.999970464529 -70.159040367845 -6.265354624577 -76.424394992421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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70.0758 70.2800 70.9631 71.1484 71.6266 72.2175 73.8970 74.1592 74.4554 74.6176 74.7450 74.9663 75.0779 75.0956 75.1815 75.4451 75.8867 76.2340 76.4472 76.7712 687.3249 688.6822 689.3182 690.2520 691.1879 691.7934 694.3539 694.8398 695.0686 695.3926 696.1157 696.6540 696.9328 697.5711 -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 -0.899619 0.456698 0.466195 -0.918081 0.464699 -0.899979 0.475656 0.452397 0.468729 -0.919527 0.457700 -0.912359 0.459760 -0.911283 0.458534 0.461413 -0.938655 0.467724 0.463648 -0.902756 0.470718 0.473598 -0.927407 0.464855 0.474229 -0.958933 0.449664 0.450966 -0.936729 0.451583 0.455418 -0.947470 0.447676 0.446820 -0.905363 0.473600 0.467712 -0.949761 0.456118 0.467135 0.457275 0.467401 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 8.8996 0.5433 0.5338 8.9181 0.5353 8.9000 0.5243 0.5476 0.5313 8.9195 0.5423 8.9124 0.5402 8.9113 0.5415 0.5386 8.9387 0.5323 0.5364 8.9028 0.5293 0.5264 8.9274 0.5351 0.5258 8.9589 0.5503 0.5490 8.9367 0.5484 0.5446 8.9475 0.5523 0.5532 8.9054 0.5264 0.5323 8.9498 0.5439 0.5329 0.5427 0.5326 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 -0.8996 0.4567 0.4662 -0.9181 0.4647 -0.9000 0.4757 0.4524 0.4687 -0.9195 0.4577 -0.9124 0.4598 -0.9113 0.4585 0.4614 -0.9387 0.4677 0.4636 -0.9028 0.4707 0.4736 -0.9274 0.4649 0.4742 -0.9589 0.4497 0.4510 -0.9367 0.4516 0.4554 -0.9475 0.4477 0.4468 -0.9054 0.4736 0.4677 -0.9498 0.4561 0.4671 0.4573 0.4674 1.6784 0.7753 0.8047 1.6212 0.8083 1.6878 0.7948 0.7848 0.7660 1.6169 0.8197 1.6318 0.7730 1.6317 0.7756 0.8124 1.6530 0.8088 0.8070 1.6874 0.7635 0.8032 1.6649 0.8054 0.7985 1.5798 0.8281 0.8232 1.6088 0.8138 0.8157 1.5890 0.8221 0.8272 1.6824 0.8025 0.7662 1.5962 0.8197 0.7670 0.8122 0.8052 1.6784 0.7753 0.8047 1.6212 0.8083 1.6878 0.7948 0.7848 0.7660 1.6169 0.8197 1.6318 0.7730 1.6317 0.7756 0.8124 1.6530 0.8088 0.8070 1.6874 0.7635 0.8032 1.6649 0.8054 0.7985 1.5798 0.8281 0.8232 1.6088 0.8138 0.8157 1.5890 0.8221 0.8272 1.6824 0.8025 0.7662 1.5962 0.8197 0.7670 0.8122 0.8052 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1333 0.7652 0.6474 0.7768 0.6696 0.1324 0.6638 0.7734 0.1497 0.1412 0.6275 0.7635 0.1409 0.1183 0.1626 0.6534 0.1564 0.1660 0.7736 0.1493 0.7720 0.6716 0.1559 0.6511 0.6443 0.1331 0.1539 0.1568 0.7612 0.6039 0.1492 0.1967 0.6671 0.6438 0.6670 0.6739 0.1893 0.1606 0.7154 0.6830 0.7041 0.6784 0.6086 0.7637 0.1170 0.6619 0.6927 0 23 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 33 4 22 5 6 5 8 5 15 5 32 6 16 9 10 9 38 10 28 11 12 11 27 13 14 13 15 13 41 16 17 16 18 16 30 17 34 18 22 19 20 19 21 19 24 21 37 22 23 22 24 25 26 25 27 25 35 26 31 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018658171 -1067.933916815724 1.35339 0.09545 1.44884 0.16506 -0.07234 0.09272 0.57083 0.32527 0.89609 1.70608 4.33651 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:-.2297,-.8387,3.3165;2.935,3.2902,2.1758;2.054,-1.4627,-2.0629;-1.0157,-3.0177,-.7262;-.5158,-2.3606,-.195;-3.2551,.2716,.2951;-2.4102,.7848,.3015;-.3908,-3.2973,-1.4024;-3.96,.9205,.3873;2.7673,2.3557,2.0249;1.8512,2.2102,2.3576;1.5788,-1.8179,-2.8419;2.1972,-1.7201,-3.5718;-2.7207,-1.4454,2.3963;-2.5091,-2.2581,1.9261;-2.9489,-.8108,1.6853;-.8324,1.364,.3917;-.459,1.7841,-.4159;-.3892,.4843,.4318;2.7274,-.7662,-.5846;3.5411,-1.1246,-.2165;2.8455,.2235,-.6247;.3365,-1.0837,.6246;.344,-1.1117,1.6014;1.2652,-1.0034,.3124;-.3919,.0828,-3.2298;-1.186,-.3046,-2.7998;.3098,-.5911,-3.1109;.2176,1.9741,2.8738;.1501,1.0666,3.2126;-.19,1.9044,1.9874;-2.5572,-1.1441,-2.0586;-2.8941,-.6067,-1.3209;-2.0553,-1.8599,-1.6161;.3725,2.2034,-1.8716;.0929,1.421,-2.4238;.0488,2.9865,-2.3272;2.8902,1.8611,-.6556;2.7921,2.0859,.2972;.0159,-1.4884,3.9818;2.0354,2.0755,-1.0716;-1.1635,-1.0398,3.0751; 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 1295.9573701723 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 2.980e-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 0.037 sec Total time needed 0.051 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:-.2297,-.8387,3.3165;2.935,3.2902,2.1758;2.054,-1.4627,-2.0629;-1.0157,-3.0177,-.7262;-.5158,-2.3606,-.195;-3.2551,.2716,.2951;-2.4102,.7848,.3015;-.3908,-3.2973,-1.4024;-3.96,.9205,.3873;2.7673,2.3557,2.0249;1.8512,2.2102,2.3576;1.5788,-1.8179,-2.8419;2.1972,-1.7201,-3.5718;-2.7207,-1.4454,2.3963;-2.5091,-2.2581,1.9261;-2.9489,-.8108,1.6853;-.8324,1.364,.3917;-.459,1.7841,-.4159;-.3892,.4843,.4318;2.7274,-.7662,-.5846;3.5411,-1.1246,-.2165;2.8455,.2235,-.6247;.3365,-1.0837,.6246;.344,-1.1117,1.6014;1.2652,-1.0034,.3124;-.3919,.0828,-3.2298;-1.186,-.3046,-2.7998;.3098,-.5911,-3.1109;.2176,1.9741,2.8738;.1501,1.0666,3.2126;-.19,1.9044,1.9874;-2.5572,-1.1441,-2.0586;-2.8941,-.6067,-1.3209;-2.0553,-1.8599,-1.6161;.3725,2.2034,-1.8716;.0929,1.421,-2.4238;.0488,2.9865,-2.3272;2.8902,1.8611,-.6556;2.7921,2.0859,.2972;.0159,-1.4884,3.9818;2.0354,2.0755,-1.0716;-1.1635,-1.0398,3.0751; 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 3004 GEPOL Volume 1610.9208 GEPOL Surface-area 1258.1713 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04725203 1295.95737017 -2364.00462221 -4057.58040569 1693.57578348 -0.09425955 -2129.35504584 1061.30779381 2.00635014 69.999979127394 69.999979127394 139.999958254789 -70.159133714875 -6.265555244952 -76.424688959827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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70.0810 70.2859 70.9881 71.1623 71.6254 72.2212 73.8893 74.1720 74.4623 74.6288 74.7581 74.9693 75.0872 75.1051 75.1915 75.4450 75.8882 76.2402 76.4614 76.8074 687.3310 688.6901 689.3265 690.2543 691.2002 691.8052 694.3728 694.8559 695.0748 695.4021 696.1331 696.6661 696.9487 697.5823 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 -0.899516 0.456652 0.466166 -0.918094 0.464666 -0.900153 0.475817 0.452277 0.468684 -0.919441 0.457739 -0.912311 0.459683 -0.911287 0.458640 0.461430 -0.938464 0.467823 0.463658 -0.902930 0.470744 0.473709 -0.927789 0.464949 0.474217 -0.958877 0.449720 0.451077 -0.936884 0.451547 0.455532 -0.947592 0.447681 0.446819 -0.905546 0.473804 0.467709 -0.949907 0.456019 0.467242 0.457303 0.467483 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 8.8995 0.5433 0.5338 8.9181 0.5353 8.9002 0.5242 0.5477 0.5313 8.9194 0.5423 8.9123 0.5403 8.9113 0.5414 0.5386 8.9385 0.5322 0.5363 8.9029 0.5293 0.5263 8.9278 0.5351 0.5258 8.9589 0.5503 0.5489 8.9369 0.5485 0.5445 8.9476 0.5523 0.5532 8.9055 0.5262 0.5323 8.9499 0.5440 0.5328 0.5427 0.5325 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 -0.8995 0.4567 0.4662 -0.9181 0.4647 -0.9002 0.4758 0.4523 0.4687 -0.9194 0.4577 -0.9123 0.4597 -0.9113 0.4586 0.4614 -0.9385 0.4678 0.4637 -0.9029 0.4707 0.4737 -0.9278 0.4649 0.4742 -0.9589 0.4497 0.4511 -0.9369 0.4515 0.4555 -0.9476 0.4477 0.4468 -0.9055 0.4738 0.4677 -0.9499 0.4560 0.4672 0.4573 0.4675 1.6787 0.7753 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0.1662 0.7736 0.1492 0.7719 0.6716 0.1559 0.6508 0.6443 0.1336 0.1541 0.1568 0.7612 0.6033 0.1493 0.1970 0.6664 0.6437 0.6667 0.6738 0.1898 0.1608 0.7155 0.6825 0.7038 0.6782 0.6078 0.7636 0.1174 0.6616 0.6924 0 23 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 33 4 22 5 6 5 8 5 15 5 32 6 16 9 10 9 38 10 28 11 12 11 27 13 14 13 15 13 41 16 17 16 18 16 30 17 34 18 22 19 20 19 21 19 24 21 37 22 23 22 24 25 26 25 27 25 35 26 31 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018673886 -1067.933939074830 1.35758 0.09396 1.45154 0.16611 -0.07161 0.09450 0.55330 0.32652 0.87982 1.70000 4.32105 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:-.2256,-.8451,3.3141;2.9192,3.3031,2.1565;2.0556,-1.4615,-2.0548;-1.0162,-3.0129,-.7321;-.516,-2.3577,-.1986;-3.2547,.274,.2934;-2.4089,.7861,.3035;-.3908,-3.2888,-1.4094;-3.9594,.9232,.3842;2.762,2.3652,2.0147;1.8476,2.2137,2.3494;1.5796,-1.8166,-2.8336;2.1985,-1.7173,-3.5632;-2.7203,-1.4415,2.3979;-2.5106,-2.2558,1.9295;-2.9494,-.8079,1.6865;-.8317,1.3598,.3928;-.458,1.7801,-.4148;-.3891,.4797,.4313;2.7316,-.7711,-.5779;3.5451,-1.1295,-.2096;2.8484,.2191,-.618;.3388,-1.0873,.6258;.344,-1.1153,1.6029;1.2682,-1.0085,.3153;-.3901,.0855,-3.2252;-1.1857,-.3013,-2.7969;.3113,-.5882,-3.1035;.2202,1.9683,2.8704;.152,1.0613,3.2106;-.1917,1.8977,1.9856;-2.5587,-1.1381,-2.0595;-2.8951,-.6011,-1.3211;-2.0572,-1.8547,-1.6176;.3721,2.2036,-1.8686;.0887,1.4222,-2.4213;.048,2.9888,-2.3202;2.8883,1.8535,-.6597;2.7922,2.0845,.2918;.0196,-1.497,3.9775;2.0328,2.0677,-1.0749;-1.1606,-1.0431,3.0744; 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 1296.6716009451 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 2.967e-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:-.2256,-.8451,3.3141;2.9192,3.3031,2.1565;2.0556,-1.4615,-2.0548;-1.0162,-3.0129,-.7321;-.516,-2.3577,-.1986;-3.2547,.274,.2934;-2.4089,.7861,.3035;-.3908,-3.2888,-1.4094;-3.9594,.9232,.3842;2.762,2.3652,2.0147;1.8476,2.2137,2.3494;1.5796,-1.8166,-2.8336;2.1985,-1.7173,-3.5632;-2.7203,-1.4415,2.3979;-2.5106,-2.2558,1.9295;-2.9494,-.8079,1.6865;-.8317,1.3598,.3928;-.458,1.7801,-.4148;-.3891,.4797,.4313;2.7316,-.7711,-.5779;3.5451,-1.1295,-.2096;2.8484,.2191,-.618;.3388,-1.0873,.6258;.344,-1.1153,1.6029;1.2682,-1.0085,.3153;-.3901,.0855,-3.2252;-1.1857,-.3013,-2.7969;.3113,-.5882,-3.1035;.2202,1.9683,2.8704;.152,1.0613,3.2106;-.1917,1.8977,1.9856;-2.5587,-1.1381,-2.0595;-2.8951,-.6011,-1.3211;-2.0572,-1.8547,-1.6176;.3721,2.2036,-1.8686;.0887,1.4222,-2.4213;.048,2.9888,-2.3202;2.8883,1.8535,-.6597;2.7922,2.0845,.2918;.0196,-1.497,3.9775;2.0328,2.0677,-1.0749;-1.1606,-1.0431,3.0744; 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 3001 GEPOL Volume 1610.2922 GEPOL Surface-area 1257.1229 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04745668 1296.67160095 -2364.71905763 -4059.00702423 1694.28796660 -0.09420363 -2129.35655434 1061.30909766 2.00634910 69.999973506267 69.999973506267 139.999947012534 -70.159404156770 -6.265902993082 -76.425307149852 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 8.8994 0.5433 0.5338 8.9182 0.5354 8.9003 0.5240 0.5479 0.5314 8.9195 0.5422 8.9124 0.5404 8.9112 0.5412 0.5386 8.9385 0.5320 0.5363 8.9033 0.5293 0.5260 8.9283 0.5349 0.5258 8.9588 0.5501 0.5489 8.9370 0.5485 0.5442 8.9479 0.5523 0.5532 8.9058 0.5258 0.5323 8.9504 0.5439 0.5326 0.5426 0.5324 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 -0.8994 0.4567 0.4662 -0.9182 0.4646 -0.9003 0.4760 0.4521 0.4686 -0.9195 0.4578 -0.9124 0.4596 -0.9112 0.4588 0.4614 -0.9385 0.4680 0.4637 -0.9033 0.4707 0.4740 -0.9283 0.4651 0.4742 -0.9588 0.4499 0.4511 -0.9370 0.4515 0.4558 -0.9479 0.4477 0.4468 -0.9058 0.4742 0.4677 -0.9504 0.4561 0.4674 0.4574 0.4676 1.6793 0.7753 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0.6526 0.1573 0.1666 0.7737 0.1492 0.7718 0.6719 0.1560 0.6502 0.6441 0.1341 0.1546 0.1569 0.7611 0.6024 0.1493 0.1976 0.6654 0.6436 0.6661 0.6737 0.1905 0.1613 0.7156 0.6817 0.7033 0.6780 0.6065 0.7635 0.1182 0.6610 0.6917 0 23 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 33 4 22 5 6 5 8 5 15 5 32 6 16 9 10 9 38 10 28 11 12 11 27 13 14 13 15 13 41 16 17 16 18 16 30 17 34 18 22 19 20 19 21 19 24 21 37 22 23 22 24 25 26 25 27 25 35 26 31 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018696011 -1067.933960969119 1.33865 0.09080 1.42945 0.17088 -0.07010 0.10078 0.55792 0.33070 0.88863 1.68616 4.28588 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:-.2228,-.851,3.3124;2.9019,3.3171,2.1386;2.0565,-1.4646,-2.0462;-1.017,-3.009,-.7379;-.5173,-2.3555,-.2015;-3.2553,.2754,.2937;-2.408,.7853,.3027;-.3916,-3.2821,-1.4164;-3.9581,.9267,.3832;2.7568,2.3752,2.0057;1.8445,2.2139,2.3419;1.5811,-1.8146,-2.8279;2.2012,-1.7143,-3.5565;-2.7207,-1.4395,2.4002;-2.513,-2.2538,1.9305;-2.9488,-.8051,1.6892;-.8307,1.3548,.3937;-.4563,1.7772,-.4126;-.3883,.4747,.4323;2.7348,-.7753,-.572;3.549,-1.1314,-.2034;2.8501,.215,-.6164;.3403,-1.0909,.6267;.3438,-1.1191,1.6041;1.2702,-1.0108,.3181;-.3884,.0877,-3.2213;-1.1857,-.2979,-2.7949;.3121,-.5866,-3.098;.2205,1.9647,2.8691;.1574,1.0571,3.2091;-.19,1.8927,1.9834;-2.5598,-1.1321,-2.06;-2.8962,-.5962,-1.3206;-2.0588,-1.8497,-1.6194;.3715,2.204,-1.8641;.0887,1.4228,-2.418;.0473,2.9897,-2.3152;2.8873,1.8475,-.6625;2.791,2.0818,.2879;.0217,-1.5053,3.9739;2.0321,2.0623,-1.0786;-1.1593,-1.0442,3.0745; 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 1297.1806603125 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 2.958e-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:-.2228,-.851,3.3124;2.9019,3.3171,2.1386;2.0565,-1.4646,-2.0462;-1.017,-3.009,-.7379;-.5173,-2.3555,-.2015;-3.2553,.2754,.2937;-2.408,.7853,.3027;-.3916,-3.2821,-1.4164;-3.9581,.9267,.3832;2.7568,2.3752,2.0057;1.8445,2.2139,2.3419;1.5811,-1.8146,-2.8279;2.2012,-1.7143,-3.5565;-2.7207,-1.4395,2.4002;-2.513,-2.2538,1.9305;-2.9488,-.8051,1.6892;-.8307,1.3548,.3937;-.4563,1.7772,-.4126;-.3883,.4747,.4323;2.7348,-.7753,-.572;3.549,-1.1314,-.2034;2.8501,.215,-.6164;.3403,-1.0909,.6267;.3438,-1.1191,1.6041;1.2702,-1.0108,.3181;-.3884,.0877,-3.2213;-1.1857,-.2979,-2.7949;.3121,-.5866,-3.098;.2205,1.9647,2.8691;.1574,1.0571,3.2091;-.19,1.8927,1.9834;-2.5598,-1.1321,-2.06;-2.8962,-.5962,-1.3206;-2.0588,-1.8497,-1.6194;.3715,2.204,-1.8641;.0887,1.4228,-2.418;.0473,2.9897,-2.3152;2.8873,1.8475,-.6625;2.791,2.0818,.2879;.0217,-1.5053,3.9739;2.0321,2.0623,-1.0786;-1.1593,-1.0442,3.0745; 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 2997 GEPOL Volume 1609.8781 GEPOL Surface-area 1256.4775 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04760667 1297.18066031 -2365.22826699 -4060.01468800 1694.78642102 -0.09420561 -2129.35503938 1061.30743271 2.00635082 69.999967774525 69.999967774525 139.999935549049 -70.159307861380 -6.266128579901 -76.425436441280 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 8.8993 0.5433 0.5337 8.9183 0.5353 8.9004 0.5238 0.5480 0.5314 8.9195 0.5421 8.9125 0.5404 8.9110 0.5412 0.5387 8.9387 0.5318 0.5362 8.9035 0.5292 0.5259 8.9287 0.5348 0.5257 8.9589 0.5500 0.5488 8.9371 0.5485 0.5441 8.9480 0.5522 0.5531 8.9059 0.5256 0.5322 8.9509 0.5438 0.5325 0.5426 0.5324 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 -0.8993 0.4567 0.4663 -0.9183 0.4647 -0.9004 0.4762 0.4520 0.4686 -0.9195 0.4579 -0.9125 0.4596 -0.9110 0.4588 0.4613 -0.9387 0.4682 0.4638 -0.9035 0.4708 0.4741 -0.9287 0.4652 0.4743 -0.9589 0.4500 0.4512 -0.9371 0.4515 0.4559 -0.9480 0.4478 0.4469 -0.9059 0.4744 0.4678 -0.9509 0.4562 0.4675 0.4574 0.4676 1.6795 0.7752 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0.1578 0.1670 0.7737 0.1492 0.7718 0.6721 0.1560 0.6495 0.6438 0.1346 0.1550 0.1571 0.7611 0.6018 0.1494 0.1979 0.6645 0.6434 0.6656 0.6737 0.1910 0.1617 0.7160 0.6810 0.7029 0.6778 0.6057 0.7634 0.1188 0.6605 0.6912 0 23 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 33 4 22 5 6 5 8 5 15 5 32 6 16 9 10 9 38 10 28 11 12 11 27 13 14 13 15 13 41 16 17 16 18 16 30 17 34 18 22 19 20 19 21 19 24 21 37 22 23 22 24 25 26 25 27 25 35 26 31 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018714380 -1067.933977933566 1.33289 0.08981 1.42269 0.17103 -0.06910 0.10192 0.54949 0.33373 0.88323 1.67765 4.26426 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:-.2228,-.851,3.3124;2.9019,3.3171,2.1386;2.0565,-1.4646,-2.0462;-1.017,-3.009,-.7379;-.5173,-2.3555,-.2015;-3.2553,.2754,.2937;-2.408,.7853,.3027;-.3916,-3.2821,-1.4164;-3.9581,.9267,.3832;2.7568,2.3752,2.0057;1.8445,2.2139,2.3419;1.5811,-1.8146,-2.8279;2.2012,-1.7143,-3.5565;-2.7207,-1.4395,2.4002;-2.513,-2.2538,1.9305;-2.9488,-.8051,1.6892;-.8307,1.3548,.3937;-.4563,1.7772,-.4126;-.3883,.4747,.4323;2.7348,-.7753,-.572;3.549,-1.1314,-.2034;2.8501,.215,-.6164;.3403,-1.0909,.6267;.3438,-1.1191,1.6041;1.2702,-1.0108,.3181;-.3884,.0877,-3.2213;-1.1857,-.2979,-2.7949;.3121,-.5866,-3.098;.2205,1.9647,2.8691;.1574,1.0571,3.2091;-.19,1.8927,1.9834;-2.5598,-1.1321,-2.06;-2.8962,-.5962,-1.3206;-2.0588,-1.8497,-1.6194;.3715,2.204,-1.8641;.0887,1.4228,-2.418;.0473,2.9897,-2.3152;2.8873,1.8475,-.6625;2.791,2.0818,.2879;.0217,-1.5053,3.9739;2.0321,2.0623,-1.0786;-1.1593,-1.0442,3.0745; 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 1297.1806603125 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 2.958e-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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2228,-.851,3.3124;2.9019,3.3171,2.1386;2.0565,-1.4646,-2.0462;-1.017,-3.009,-.7379;-.5173,-2.3555,-.2015;-3.2553,.2754,.2937;-2.408,.7853,.3027;-.3916,-3.2821,-1.4164;-3.9581,.9267,.3832;2.7568,2.3752,2.0057;1.8445,2.2139,2.3419;1.5811,-1.8146,-2.8279;2.2012,-1.7143,-3.5565;-2.7207,-1.4395,2.4002;-2.513,-2.2538,1.9305;-2.9488,-.8051,1.6892;-.8307,1.3548,.3937;-.4563,1.7772,-.4126;-.3883,.4747,.4323;2.7348,-.7753,-.572;3.549,-1.1314,-.2034;2.8501,.215,-.6164;.3403,-1.0909,.6267;.3438,-1.1191,1.6041;1.2702,-1.0108,.3181;-.3884,.0877,-3.2213;-1.1857,-.2979,-2.7949;.3121,-.5866,-3.098;.2205,1.9647,2.8691;.1574,1.0571,3.2091;-.19,1.8927,1.9834;-2.5598,-1.1321,-2.06;-2.8962,-.5962,-1.3206;-2.0588,-1.8497,-1.6194;.3715,2.204,-1.8641;.0887,1.4228,-2.418;.0473,2.9897,-2.3152;2.8873,1.8475,-.6625;2.791,2.0818,.2879;.0217,-1.5053,3.9739;2.0321,2.0623,-1.0786;-1.1593,-1.0442,3.0745; 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 2997 GEPOL Volume 1609.8781 GEPOL Surface-area 1256.4775 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04760907 1297.18066031 -2365.22826938 -4060.01465708 1694.78638770 -0.09420537 -2129.35535629 1061.30774722 2.00635053 69.999967771801 69.999967771801 139.999935543603 -70.159315778959 -6.266129298509 -76.425445077468 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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