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:.1694,-.6013,-3.2539;-1.2655,-.995,2.253;1.8783,-1.7396,1.3519;-.7459,-2.8232,-2.1035;-.0238,-3.0367,-1.5114;-1.0985,.6522,2.901;-1.6305,.8549,3.6775;-1.4437,-2.4536,-1.5163;-1.4163,1.2624,2.1917;-1.2591,-1.882,1.8381;-.3402,-1.9793,1.4874;1.1932,-2.0578,.7396;1.1343,-1.3286,.0903;3.1247,-.5458,2.1003;3.7007,-.7238,2.8507;2.5548,.228,2.3629;-3.0836,.9407,-.9592;-2.6149,1.0975,-1.8079;-2.9315,-.005,-.7548;4.0512,.1732,-.3908;4.2222,1.1165,-.3149;3.8434,-.1126,.5239;-2.5522,-1.7121,-.4231;-3.3517,-2.2428,-.344;-2.0943,-1.7739,.4682;.9191,2.6075,.2658;1.0627,1.778,-.2364;-.0393,2.6092,.4433;-1.7903,2.2843,.8834;-2.3428,3.0349,1.1242;-2.2942,1.7897,.1758;1.5797,1.5233,2.7162;1.4354,1.9778,1.8555;.698,1.1674,2.931;1.3526,.1704,-.9215;2.3337,.1523,-.9105;1.0593,-.0577,-1.8283;-1.7832,1.308,-3.3547;-2.4308,1.004,-3.9975;.6675,-.8224,-4.048;-1.0806,.6238,-3.3556;-.1771,-1.4599,-2.8975; 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 1287.0572715739 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 2.912e-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:.1694,-.6013,-3.2539;-1.2655,-.995,2.253;1.8783,-1.7396,1.3519;-.7459,-2.8232,-2.1035;-.0238,-3.0367,-1.5114;-1.0985,.6522,2.901;-1.6305,.8549,3.6775;-1.4437,-2.4536,-1.5163;-1.4163,1.2624,2.1917;-1.2591,-1.882,1.8381;-.3402,-1.9793,1.4874;1.1932,-2.0578,.7396;1.1343,-1.3286,.0903;3.1247,-.5458,2.1003;3.7007,-.7238,2.8507;2.5548,.228,2.3629;-3.0836,.9407,-.9592;-2.6149,1.0975,-1.8079;-2.9315,-.005,-.7548;4.0512,.1732,-.3908;4.2222,1.1165,-.3149;3.8434,-.1126,.5239;-2.5522,-1.7121,-.4231;-3.3517,-2.2428,-.344;-2.0943,-1.7739,.4682;.9191,2.6075,.2658;1.0627,1.778,-.2364;-.0393,2.6092,.4433;-1.7903,2.2843,.8834;-2.3428,3.0349,1.1242;-2.2942,1.7897,.1758;1.5797,1.5233,2.7162;1.4354,1.9778,1.8555;.698,1.1674,2.931;1.3526,.1704,-.9215;2.3337,.1523,-.9105;1.0593,-.0577,-1.8283;-1.7832,1.308,-3.3547;-2.4308,1.004,-3.9975;.6675,-.8224,-4.048;-1.0806,.6238,-3.3556;-.1771,-1.4599,-2.8975; 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 3013 GEPOL Volume 1600.2032 GEPOL Surface-area 1243.6919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04909787 1287.05727157 -2355.10636944 -4040.70225894 1685.59588949 -0.09463879 -2129.35639355 1061.30729568 2.00635236 69.999910513472 69.999910513472 139.999821026943 -70.159666304824 -6.267678278382 -76.427344583206 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.8305 23.9993 24.3185 24.4996 24.8707 24.9522 25.1434 25.5209 25.6340 25.6932 26.0570 26.2989 26.5184 26.5727 26.6592 26.8036 27.1846 27.4650 27.5799 27.7544 27.9100 28.2453 28.4796 28.6541 29.0534 29.1058 29.4616 30.2584 30.5041 30.6873 30.7752 31.0104 31.1872 31.3746 31.6854 32.0076 32.1597 32.2640 32.3882 32.6837 32.7106 32.8790 33.0355 33.2368 33.3347 33.7161 33.7393 33.9956 34.1126 34.7804 35.2641 35.3793 35.7730 36.5254 36.9392 38.2659 39.0395 39.2581 39.6470 40.4843 40.8117 46.8710 47.1580 47.8603 47.9529 48.0850 48.1491 48.1572 48.2455 48.2961 48.3366 48.3424 48.4359 48.4850 48.4988 48.5039 48.5441 48.5692 48.6007 48.6466 48.6630 48.6862 48.7201 48.7826 48.8001 48.8713 48.9141 48.9812 49.0193 49.0381 49.0866 49.1453 49.1741 49.3287 49.3414 49.4069 49.5300 50.1968 50.5346 50.6636 51.2477 51.5359 51.8046 52.8463 52.9701 53.2218 53.3436 53.4305 53.6660 53.8039 53.9991 54.3675 54.9354 55.2178 55.5090 55.6562 56.2347 68.0846 68.2831 68.5159 68.8854 69.0907 69.2991 69.7862 69.9532 69.9942 70.1324 71.2077 71.5789 71.6780 72.0011 73.8283 74.2206 74.6636 74.7514 74.8986 75.0317 75.1684 75.5188 75.7355 75.8711 76.0652 76.2370 76.9347 77.0578 687.2858 688.2581 689.5003 690.0582 691.8842 693.1150 694.0500 694.8666 695.3553 695.9374 696.2036 696.7876 696.9904 697.1413 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 -0.897937 0.455665 0.453450 -0.914807 0.457196 -0.896732 0.468687 0.467366 0.475505 -0.958559 0.456595 -0.940144 0.451426 -0.907041 0.465648 0.469409 -0.956178 0.453637 0.457834 -0.911355 0.458124 0.460915 -0.903544 0.468038 0.474523 -0.953025 0.450498 0.451571 -0.905033 0.467762 0.476069 -0.945327 0.447717 0.452082 -0.932446 0.459073 0.467341 -0.914692 0.458072 0.472162 0.465429 0.475026 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 8.8979 0.5443 0.5465 8.9148 0.5428 8.8967 0.5313 0.5326 0.5245 8.9586 0.5434 8.9401 0.5486 8.9070 0.5344 0.5306 8.9562 0.5464 0.5422 8.9114 0.5419 0.5391 8.9035 0.5320 0.5255 8.9530 0.5495 0.5484 8.9050 0.5322 0.5239 8.9453 0.5523 0.5479 8.9324 0.5409 0.5327 8.9147 0.5419 0.5278 0.5346 0.5250 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 -0.8979 0.4557 0.4535 -0.9148 0.4572 -0.8967 0.4687 0.4674 0.4755 -0.9586 0.4566 -0.9401 0.4514 -0.9070 0.4656 0.4694 -0.9562 0.4536 0.4578 -0.9114 0.4581 0.4609 -0.9035 0.4680 0.4745 -0.9530 0.4505 0.4516 -0.9050 0.4678 0.4761 -0.9453 0.4477 0.4521 -0.9324 0.4591 0.4673 -0.9147 0.4581 0.4722 0.4654 0.4750 1.6951 0.8171 0.8152 1.6339 0.7813 1.6924 0.7652 0.8064 0.7963 1.5889 0.8183 1.6049 0.8211 1.6744 0.7683 0.8064 1.5887 0.8216 0.8142 1.6288 0.7748 0.8111 1.6898 0.7648 0.8014 1.5858 0.8222 0.8184 1.6835 0.7655 0.8003 1.5979 0.8291 0.8173 1.6528 0.8126 0.8052 1.6261 0.7745 0.7624 0.8064 0.7987 1.6951 0.8171 0.8152 1.6339 0.7813 1.6924 0.7652 0.8064 0.7963 1.5889 0.8183 1.6049 0.8211 1.6744 0.7683 0.8064 1.5887 0.8216 0.8142 1.6288 0.7748 0.8111 1.6898 0.7648 0.8014 1.5858 0.8222 0.8184 1.6835 0.7655 0.8003 1.5979 0.8291 0.8173 1.6528 0.8126 0.8052 1.6261 0.7745 0.7624 0.8064 0.7987 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 0.1405 0.7602 0.1357 0.6188 0.1369 0.6792 0.7016 0.1140 0.7666 0.6545 0.1769 0.7636 0.6342 0.1199 0.1520 0.1556 0.6546 0.2042 0.1643 0.6780 0.1394 0.7655 0.6187 0.1365 0.1828 0.6682 0.6768 0.1960 0.1535 0.1364 0.7755 0.6735 0.1516 0.7632 0.5935 0.6810 0.6970 0.1625 0.1401 0.1202 0.7637 0.6020 0.6681 0.6974 0.6580 0.6604 0.7751 0.6690 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018129124 -1067.934373643094 -0.86623 -0.19030 -1.05654 -0.09095 -0.16709 -0.25803 0.15721 -0.24752 -0.09031 1.09133 2.77394 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:.169,-.5951,-3.2514;-1.2643,-.9934,2.2541;1.8711,-1.7354,1.3543;-.7451,-2.82,-2.1087;-.0167,-3.0486,-1.5229;-1.0995,.6529,2.9024;-1.6315,.8553,3.6785;-1.4355,-2.4562,-1.5078;-1.4185,1.2621,2.1937;-1.2606,-1.8808,1.8413;-.3428,-1.9825,1.4924;1.1918,-2.0618,.7379;1.1306,-1.3332,.0876;3.1236,-.5497,2.1056;3.7038,-.7226,2.8532;2.5582,.2259,2.3667;-3.0825,.9394,-.9609;-2.6178,1.0933,-1.8117;-2.9286,-.0059,-.7581;4.0538,.1658,-.386;4.2296,1.1103,-.3296;3.8419,-.0953,.5349;-2.555,-1.7105,-.4201;-3.3532,-2.2433,-.3427;-2.0988,-1.7733,.4706;.9199,2.6095,.2612;1.0628,1.7777,-.2357;-.0389,2.6105,.4391;-1.7899,2.2824,.8832;-2.342,3.0322,1.1267;-2.2941,1.787,.1766;1.5805,1.5246,2.7123;1.4353,1.972,1.8492;.6978,1.1721,2.9276;1.3557,.1662,-.92;2.3362,.1489,-.9101;1.0624,-.0535,-1.8283;-1.7861,1.3127,-3.3554;-2.4333,1.0083,-3.9982;.6669,-.8149,-4.0455;-1.0888,.6239,-3.3586;-.1771,-1.4538,-2.8952; 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 1286.7869966233 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 2.913e-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:.169,-.5951,-3.2514;-1.2643,-.9934,2.2541;1.8711,-1.7354,1.3543;-.7451,-2.82,-2.1087;-.0167,-3.0486,-1.5229;-1.0995,.6529,2.9024;-1.6315,.8553,3.6785;-1.4355,-2.4562,-1.5078;-1.4185,1.2621,2.1937;-1.2606,-1.8808,1.8413;-.3428,-1.9825,1.4924;1.1918,-2.0618,.7379;1.1306,-1.3332,.0876;3.1236,-.5497,2.1056;3.7038,-.7226,2.8532;2.5582,.2259,2.3667;-3.0825,.9394,-.9609;-2.6178,1.0933,-1.8117;-2.9286,-.0059,-.7581;4.0538,.1658,-.386;4.2296,1.1103,-.3296;3.8419,-.0953,.5349;-2.555,-1.7105,-.4201;-3.3532,-2.2433,-.3427;-2.0988,-1.7733,.4706;.9199,2.6095,.2612;1.0628,1.7777,-.2357;-.0389,2.6105,.4391;-1.7899,2.2824,.8832;-2.342,3.0322,1.1267;-2.2941,1.787,.1766;1.5805,1.5246,2.7123;1.4353,1.972,1.8492;.6978,1.1721,2.9276;1.3557,.1662,-.92;2.3362,.1489,-.9101;1.0624,-.0535,-1.8283;-1.7861,1.3127,-3.3554;-2.4333,1.0083,-3.9982;.6669,-.8149,-4.0455;-1.0888,.6239,-3.3586;-.1771,-1.4538,-2.8952; 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 3012 GEPOL Volume 1600.1971 GEPOL Surface-area 1244.2182 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04915099 1286.78699662 -2354.83614761 -4040.17017864 1685.33403103 -0.09506811 -2129.36432420 1061.31517321 2.00634494 69.999917601408 69.999917601408 139.999835202816 -70.160243306706 -6.267557907323 -76.427801214029 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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70.0064 70.1581 71.1861 71.6272 71.6788 72.0039 73.7918 74.2154 74.6476 74.7571 74.8983 74.9569 75.1268 75.4759 75.7550 75.8825 76.0239 76.2349 76.9282 77.0593 687.2881 688.2650 689.4887 690.0560 691.8897 693.1051 694.0709 694.8780 695.3609 695.9391 696.2162 696.7934 696.9956 697.1243 -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 -0.897953 0.455653 0.453134 -0.914470 0.457688 -0.896689 0.468639 0.467177 0.475479 -0.958392 0.456302 -0.940522 0.451260 -0.906410 0.465814 0.469638 -0.956365 0.453476 0.457865 -0.911533 0.458071 0.460606 -0.903189 0.468056 0.474556 -0.952633 0.450375 0.451435 -0.905009 0.467781 0.476057 -0.945164 0.447403 0.451799 -0.932161 0.458893 0.467276 -0.914256 0.458005 0.472018 0.465213 0.475077 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 8.8980 0.5443 0.5469 8.9145 0.5423 8.8967 0.5314 0.5328 0.5245 8.9584 0.5437 8.9405 0.5487 8.9064 0.5342 0.5304 8.9564 0.5465 0.5421 8.9115 0.5419 0.5394 8.9032 0.5319 0.5254 8.9526 0.5496 0.5486 8.9050 0.5322 0.5239 8.9452 0.5526 0.5482 8.9322 0.5411 0.5327 8.9143 0.5420 0.5280 0.5348 0.5249 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 -0.8980 0.4557 0.4531 -0.9145 0.4577 -0.8967 0.4686 0.4672 0.4755 -0.9584 0.4563 -0.9405 0.4513 -0.9064 0.4658 0.4696 -0.9564 0.4535 0.4579 -0.9115 0.4581 0.4606 -0.9032 0.4681 0.4746 -0.9526 0.4504 0.4514 -0.9050 0.4678 0.4761 -0.9452 0.4474 0.4518 -0.9322 0.4589 0.4673 -0.9143 0.4580 0.4720 0.4652 0.4751 1.6950 0.8172 0.8154 1.6343 0.7807 1.6923 0.7653 0.8064 0.7963 1.5888 0.8187 1.6042 0.8213 1.6753 0.7682 0.8061 1.5884 0.8218 0.8142 1.6282 0.7748 0.8114 1.6900 0.7648 0.8014 1.5862 0.8223 0.8185 1.6835 0.7655 0.8004 1.5978 0.8294 0.8175 1.6530 0.8128 0.8052 1.6268 0.7745 0.7625 0.8066 0.7987 1.6950 0.8172 0.8154 1.6343 0.7807 1.6923 0.7653 0.8064 0.7963 1.5888 0.8187 1.6042 0.8213 1.6753 0.7682 0.8061 1.5884 0.8218 0.8142 1.6282 0.7748 0.8114 1.6900 0.7648 0.8014 1.5862 0.8223 0.8185 1.6835 0.7655 0.8004 1.5978 0.8294 0.8175 1.6530 0.8128 0.8052 1.6268 0.7745 0.7625 0.8066 0.7987 -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 0.1406 0.7603 0.1357 0.6186 0.1370 0.6792 0.7018 0.1140 0.7665 0.6550 0.1770 0.7636 0.6342 0.1197 0.1514 0.1557 0.6556 0.2034 0.1637 0.6782 0.1394 0.7655 0.6195 0.1371 0.1819 0.6683 0.6767 0.1958 0.1538 0.1366 0.7757 0.6734 0.1512 0.7632 0.5944 0.6815 0.6973 0.1624 0.1397 0.1201 0.7636 0.6021 0.6686 0.6980 0.6586 0.6605 0.7753 0.6693 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018118414 -1067.934528414909 -0.86295 -0.19213 -1.05508 -0.08648 -0.16857 -0.25505 0.14777 -0.25019 -0.10241 1.09029 2.77129 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:.1664,-.5875,-3.2495;-1.2648,-.9922,2.2588;1.8695,-1.7353,1.3551;-.7432,-2.818,-2.1153;-.0142,-3.0573,-1.532;-1.1004,.6542,2.905;-1.633,.857,3.6803;-1.4288,-2.4531,-1.5093;-1.4204,1.2612,2.1953;-1.2631,-1.8805,1.8487;-.3473,-1.9847,1.4982;1.1906,-2.0652,.7394;1.1302,-1.3387,.0863;3.1243,-.5501,2.1092;3.707,-.719,2.8555;2.5581,.2233,2.3702;-3.0829,.9362,-.9621;-2.6199,1.0894,-1.8137;-2.9262,-.0088,-.7604;4.0582,.1604,-.3832;4.237,1.1047,-.3333;3.843,-.0927,.5391;-2.5549,-1.7118,-.4169;-3.3525,-2.2457,-.3404;-2.1018,-1.7723,.4742;.9203,2.6114,.2552;1.0643,1.7784,-.2387;-.0388,2.6102,.4326;-1.7898,2.2795,.8825;-2.3416,3.0286,1.1282;-2.2927,1.7848,.1748;1.5807,1.528,2.7092;1.4342,1.9742,1.8462;.6974,1.1771,2.9241;1.3581,.1616,-.9181;2.3382,.1416,-.9078;1.0651,-.0527,-1.8275;-1.7937,1.3183,-3.3572;-2.4369,1.0084,-4.0016;.6652,-.8045,-4.0436;-1.0939,.6324,-3.3617;-.1767,-1.4475,-2.8937; 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 1286.2423745534 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 2.917e-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 0.015 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:.1664,-.5875,-3.2495;-1.2648,-.9922,2.2588;1.8695,-1.7353,1.3551;-.7432,-2.818,-2.1153;-.0142,-3.0573,-1.532;-1.1004,.6542,2.905;-1.633,.857,3.6803;-1.4288,-2.4531,-1.5093;-1.4204,1.2612,2.1953;-1.2631,-1.8805,1.8487;-.3473,-1.9847,1.4982;1.1906,-2.0652,.7394;1.1302,-1.3387,.0863;3.1243,-.5501,2.1092;3.707,-.719,2.8555;2.5581,.2233,2.3702;-3.0829,.9362,-.9621;-2.6199,1.0894,-1.8137;-2.9262,-.0088,-.7604;4.0582,.1604,-.3832;4.237,1.1047,-.3333;3.843,-.0927,.5391;-2.5549,-1.7118,-.4169;-3.3525,-2.2457,-.3404;-2.1018,-1.7723,.4742;.9203,2.6114,.2552;1.0643,1.7784,-.2387;-.0388,2.6102,.4326;-1.7898,2.2795,.8825;-2.3416,3.0286,1.1282;-2.2927,1.7848,.1748;1.5807,1.528,2.7092;1.4342,1.9742,1.8462;.6974,1.1771,2.9241;1.3581,.1616,-.9181;2.3382,.1416,-.9078;1.0651,-.0527,-1.8275;-1.7937,1.3183,-3.3572;-2.4369,1.0084,-4.0016;.6652,-.8045,-4.0436;-1.0939,.6324,-3.3617;-.1767,-1.4475,-2.8937; 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 3014 GEPOL Volume 1600.6326 GEPOL Surface-area 1245.1399 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04904295 1286.24237455 -2354.29141750 -4039.07676352 1684.78534602 -0.09529431 -2129.36560986 1061.31656691 2.00634351 69.999916237533 69.999916237533 139.999832475065 -70.160243973972 -6.267298807058 -76.427542781030 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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0.1557 0.6567 0.2027 0.1630 0.6786 0.1392 0.7653 0.6204 0.1370 0.1811 0.6682 0.6767 0.1957 0.1540 0.1367 0.7758 0.6736 0.1509 0.7632 0.5955 0.6820 0.6976 0.1621 0.1393 0.1200 0.7635 0.6023 0.6693 0.6983 0.6592 0.6605 0.7754 0.6698 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018100937 -1067.934569327873 -0.85001 -0.19449 -1.04450 -0.08837 -0.17035 -0.25872 0.13448 -0.25360 -0.11912 1.08264 2.75186 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:.1641,-.5792,-3.248;-1.2669,-.9918,2.2656;1.8688,-1.739,1.3574;-.7399,-2.8161,-2.1219;-.0111,-3.0577,-1.5395;-1.1017,.6555,2.9075;-1.6344,.8597,3.6824;-1.425,-2.4542,-1.5143;-1.4211,1.2617,2.1968;-1.2652,-1.8806,1.8567;-.3502,-1.9852,1.506;1.1904,-2.0693,.7416;1.1293,-1.3418,.0897;3.1243,-.5498,2.1125;3.7083,-.7166,2.8583;2.563,.2273,2.3706;-3.0836,.9326,-.9635;-2.6224,1.087,-1.8161;-2.9246,-.0125,-.763;4.0631,.1543,-.381;4.2434,1.0981,-.3312;3.8469,-.0987,.5409;-2.5534,-1.7139,-.4147;-3.3512,-2.2477,-.3395;-2.1026,-1.7745,.4767;.9203,2.613,.2482;1.065,1.7789,-.2431;-.0388,2.6103,.4261;-1.7895,2.2763,.8806;-2.3403,3.0255,1.128;-2.2941,1.7807,.1751;1.5797,1.5331,2.707;1.4334,1.9768,1.8429;.6966,1.1809,2.9206;1.3611,.1567,-.9158;2.341,.1385,-.9066;1.0676,-.0557,-1.8254;-1.8004,1.3244,-3.36;-2.4427,1.0125,-4.0046;.6635,-.7935,-4.0424;-1.1016,.6377,-3.3643;-.1788,-1.4404,-2.8947; 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 1285.6212444955 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 2.924e-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:.1641,-.5792,-3.248;-1.2669,-.9918,2.2656;1.8688,-1.739,1.3574;-.7399,-2.8161,-2.1219;-.0111,-3.0577,-1.5395;-1.1017,.6555,2.9075;-1.6344,.8597,3.6824;-1.425,-2.4542,-1.5143;-1.4211,1.2617,2.1968;-1.2652,-1.8806,1.8567;-.3502,-1.9852,1.506;1.1904,-2.0693,.7416;1.1293,-1.3418,.0897;3.1243,-.5498,2.1125;3.7083,-.7166,2.8583;2.563,.2273,2.3706;-3.0836,.9326,-.9635;-2.6224,1.087,-1.8161;-2.9246,-.0125,-.763;4.0631,.1543,-.381;4.2434,1.0981,-.3312;3.8469,-.0987,.5409;-2.5534,-1.7139,-.4147;-3.3512,-2.2477,-.3395;-2.1026,-1.7745,.4767;.9203,2.613,.2482;1.065,1.7789,-.2431;-.0388,2.6103,.4261;-1.7895,2.2763,.8806;-2.3403,3.0255,1.128;-2.2941,1.7807,.1751;1.5797,1.5331,2.707;1.4334,1.9768,1.8429;.6966,1.1809,2.9206;1.3611,.1567,-.9158;2.341,.1385,-.9066;1.0676,-.0557,-1.8254;-1.8004,1.3244,-3.36;-2.4427,1.0125,-4.0046;.6635,-.7935,-4.0424;-1.1016,.6377,-3.3643;-.1788,-1.4404,-2.8947; 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 3018 GEPOL Volume 1601.2927 GEPOL Surface-area 1246.1452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04890618 1285.62124450 -2353.67015068 -4037.83482827 1684.16467759 -0.09551507 -2129.36735631 1061.31845013 2.00634160 69.999917086580 69.999917086580 139.999834173159 -70.160252506951 -6.267004381516 -76.427256888467 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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0.1494 0.1558 0.6579 0.2018 0.1620 0.6787 0.1392 0.7654 0.6217 0.1368 0.1802 0.6682 0.6766 0.1956 0.1542 0.1367 0.7758 0.6739 0.1504 0.7632 0.5968 0.6825 0.6979 0.1615 0.1390 0.1198 0.7635 0.6025 0.6700 0.6987 0.6598 0.6604 0.7755 0.6702 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018080466 -1067.934593327028 -0.84669 -0.19670 -1.04339 -0.08947 -0.17153 -0.26100 0.12784 -0.25816 -0.13031 1.08340 2.75379 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:.1572,-.5543,-3.2449;-1.2709,-.9903,2.2845;1.8676,-1.7493,1.3662;-.7331,-2.8081,-2.1408;-.0034,-3.06,-1.5651;-1.1033,.6601,2.9146;-1.6374,.868,3.6878;-1.4145,-2.4566,-1.5253;-1.4241,1.2595,2.1989;-1.2715,-1.8811,1.8796;-.3589,-1.9892,1.5277;1.1898,-2.0807,.7514;1.1311,-1.3545,.0977;3.1272,-.548,2.1216;3.713,-.7064,2.868;2.5644,.228,2.3741;-3.0878,.9222,-.9658;-2.6347,1.0812,-1.8224;-2.9214,-.0225,-.768;4.0775,.1342,-.3748;4.2638,1.0772,-.3335;3.858,-.1099,.5483;-2.5484,-1.7202,-.4093;-3.3461,-2.2546,-.3371;-2.1042,-1.7782,.4835;.9194,2.6177,.2288;1.0689,1.7797,-.2538;-.0392,2.6096,.4081;-1.789,2.2668,.8757;-2.339,3.0157,1.1258;-2.2936,1.7717,.1706;1.5785,1.5474,2.7001;1.4329,1.9857,1.8335;.6949,1.1978,2.9153;1.3688,.1432,-.9079;2.3482,.1245,-.9016;1.0724,-.0603,-1.8189;-1.8227,1.3398,-3.3673;-2.4593,1.0199,-4.0143;.6589,-.7599,-4.0402;-1.119,.658,-3.3711;-.1806,-1.4205,-2.8985; 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 1283.7952406699 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 2.939e-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:.1572,-.5543,-3.2449;-1.2709,-.9903,2.2845;1.8676,-1.7493,1.3662;-.7331,-2.8081,-2.1408;-.0034,-3.06,-1.5651;-1.1033,.6601,2.9146;-1.6374,.868,3.6878;-1.4145,-2.4566,-1.5253;-1.4241,1.2595,2.1989;-1.2715,-1.8811,1.8796;-.3589,-1.9892,1.5277;1.1898,-2.0807,.7514;1.1311,-1.3545,.0977;3.1272,-.548,2.1216;3.713,-.7064,2.868;2.5644,.228,2.3741;-3.0878,.9222,-.9658;-2.6347,1.0812,-1.8224;-2.9214,-.0225,-.768;4.0775,.1342,-.3748;4.2638,1.0772,-.3335;3.858,-.1099,.5483;-2.5484,-1.7202,-.4093;-3.3461,-2.2546,-.3371;-2.1042,-1.7782,.4835;.9194,2.6177,.2288;1.0689,1.7797,-.2538;-.0392,2.6096,.4081;-1.789,2.2668,.8757;-2.339,3.0157,1.1258;-2.2936,1.7717,.1706;1.5785,1.5474,2.7001;1.4329,1.9857,1.8335;.6949,1.1978,2.9153;1.3688,.1432,-.9079;2.3482,.1245,-.9016;1.0724,-.0603,-1.8189;-1.8227,1.3398,-3.3673;-2.4593,1.0199,-4.0143;.6589,-.7599,-4.0402;-1.119,.658,-3.3711;-.1806,-1.4205,-2.8985; 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 3019 GEPOL Volume 1603.1599 GEPOL Surface-area 1249.2130 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04846497 1283.79524067 -2351.84370564 -4034.18934790 1682.34564226 -0.09603990 -2129.36358591 1061.31512095 2.00634434 69.999912504840 69.999912504840 139.999825009680 -70.159408819956 -6.266140896554 -76.425549716510 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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0.6611 0.1993 0.1596 0.6794 0.1388 0.7654 0.6247 0.1365 0.1780 0.6680 0.6764 0.1955 0.1544 0.1369 0.7760 0.6744 0.1491 0.7632 0.6005 0.6837 0.6988 0.1601 0.1382 0.1194 0.7635 0.6029 0.6719 0.6994 0.6615 0.6604 0.7755 0.6711 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018019574 -1067.934618227174 -0.83029 -0.20399 -1.03428 -0.09467 -0.17629 -0.27096 0.09835 -0.26996 -0.17161 1.08287 2.75243 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:.1559,-.5458,-3.2445;-1.2714,-.9898,2.2882;1.8673,-1.7539,1.372;-.7326,-2.8039,-2.1469;-.0011,-3.0581,-1.5751;-1.1029,.662,2.9158;-1.6371,.8725,3.6882;-1.4123,-2.4555,-1.5284;-1.4232,1.2592,2.1978;-1.2729,-1.8818,1.8856;-.3604,-1.9916,1.5338;1.1899,-2.0844,.7569;1.1323,-1.3588,.1026;3.1276,-.5468,2.125;3.7137,-.7016,2.872;2.5673,.2329,2.3724;-3.0913,.9183,-.9661;-2.6406,1.081,-1.8232;-2.9215,-.0258,-.7685;4.0815,.1255,-.3736;4.271,1.068,-.3344;3.8598,-.1159,.5499;-2.5455,-1.7232,-.4085;-3.3432,-2.2576,-.3373;-2.1035,-1.7791,.4854;.9188,2.6181,.2232;1.0713,1.7781,-.2551;-.0395,2.6081,.4031;-1.7889,2.2637,.8727;-2.3385,3.013,1.1226;-2.2958,1.7681,.1695;1.5778,1.5521,2.6983;1.4322,1.99,1.8317;.6952,1.2008,2.9148;1.3705,.1396,-.904;2.3499,.1184,-.8995;1.0717,-.0589,-1.8155;-1.8305,1.3423,-3.3692;-2.4652,1.0203,-4.0168;.6583,-.7479,-4.0402;-1.1221,.6653,-3.3713;-.1814,-1.4139,-2.9026; 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 1283.3430105527 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 2.942e-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:.1559,-.5458,-3.2445;-1.2714,-.9898,2.2882;1.8673,-1.7539,1.372;-.7326,-2.8039,-2.1469;-.0011,-3.0581,-1.5751;-1.1029,.662,2.9158;-1.6371,.8725,3.6882;-1.4123,-2.4555,-1.5284;-1.4232,1.2592,2.1978;-1.2729,-1.8818,1.8856;-.3604,-1.9916,1.5338;1.1899,-2.0844,.7569;1.1323,-1.3588,.1026;3.1276,-.5468,2.125;3.7137,-.7016,2.872;2.5673,.2329,2.3724;-3.0913,.9183,-.9661;-2.6406,1.081,-1.8232;-2.9215,-.0258,-.7685;4.0815,.1255,-.3736;4.271,1.068,-.3344;3.8598,-.1159,.5499;-2.5455,-1.7232,-.4085;-3.3432,-2.2576,-.3373;-2.1035,-1.7791,.4854;.9188,2.6181,.2232;1.0713,1.7781,-.2551;-.0395,2.6081,.4031;-1.7889,2.2637,.8727;-2.3385,3.013,1.1226;-2.2958,1.7681,.1695;1.5778,1.5521,2.6983;1.4322,1.99,1.8317;.6952,1.2008,2.9148;1.3705,.1396,-.904;2.3499,.1184,-.8995;1.0717,-.0589,-1.8155;-1.8305,1.3423,-3.3692;-2.4652,1.0203,-4.0168;.6583,-.7479,-4.0402;-1.1221,.6653,-3.3713;-.1814,-1.4139,-2.9026; 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 3019 GEPOL Volume 1603.5327 GEPOL Surface-area 1249.8726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04838051 1283.34301055 -2351.39139106 -4033.28589286 1681.89450180 -0.09611411 -2129.36074249 1061.31236198 2.00634688 69.999907348904 69.999907348904 139.999814697809 -70.159026174161 -6.265946410664 -76.424972584825 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 8.8975 0.5445 0.5482 8.9119 0.5412 8.8967 0.5314 0.5333 0.5247 8.9573 0.5453 8.9399 0.5491 8.9054 0.5339 0.5313 8.9568 0.5468 0.5422 8.9118 0.5422 0.5399 8.9017 0.5316 0.5266 8.9515 0.5503 0.5493 8.9048 0.5322 0.5242 8.9441 0.5538 0.5489 8.9310 0.5420 0.5334 8.9129 0.5419 0.5284 0.5354 0.5248 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 -0.8975 0.4555 0.4518 -0.9119 0.4588 -0.8967 0.4686 0.4667 0.4753 -0.9573 0.4547 -0.9399 0.4509 -0.9054 0.4661 0.4687 -0.9568 0.4532 0.4578 -0.9118 0.4578 0.4601 -0.9017 0.4684 0.4734 -0.9515 0.4497 0.4507 -0.9048 0.4678 0.4758 -0.9441 0.4462 0.4511 -0.9310 0.4580 0.4666 -0.9129 0.4581 0.4716 0.4646 0.4752 1.6956 0.8175 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0.1559 0.6616 0.1990 0.1592 0.6797 0.1385 0.7654 0.6251 0.1365 0.1777 0.6681 0.6765 0.1955 0.1543 0.1368 0.7760 0.6746 0.1489 0.7631 0.6010 0.6837 0.6990 0.1598 0.1383 0.1193 0.7635 0.6030 0.6722 0.6994 0.6618 0.6605 0.7755 0.6711 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018004580 -1067.934640546626 -0.81723 -0.20608 -1.02331 -0.08699 -0.17796 -0.26495 0.08853 -0.27241 -0.18388 1.07293 2.72717 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:.1574,-.5388,-3.2451;-1.2705,-.9905,2.2877;1.8679,-1.7571,1.3801;-.7348,-2.7983,-2.1508;-.001,-3.0523,-1.5825;-1.1005,.6637,2.9138;-1.6343,.8763,3.6858;-1.4136,-2.4502,-1.5311;-1.4201,1.2603,2.1949;-1.2719,-1.8829,1.8859;-.3582,-1.9931,1.536;1.1913,-2.0867,.7642;1.133,-1.3617,.1098;3.1296,-.5426,2.1268;3.7138,-.695,2.8757;2.5637,.2346,2.372;-3.0964,.9158,-.9655;-2.646,1.0812,-1.8217;-2.9261,-.0276,-.7667;4.0825,.1168,-.3743;4.2744,1.0588,-.3356;3.8612,-.1235,.5496;-2.5419,-1.7256,-.409;-3.3393,-2.2606,-.3388;-2.1003,-1.7818,.4855;.9183,2.6155,.2217;1.0718,1.7743,-.2545;-.0397,2.6065,.4022;-1.7893,2.2618,.8689;-2.3398,3.0114,1.1164;-2.2972,1.7661,.166;1.5782,1.5548,2.6975;1.4339,1.993,1.8309;.6963,1.2034,2.9164;1.3702,.1387,-.8998;2.3498,.1168,-.8963;1.0702,-.0587,-1.8109;-1.8343,1.3404,-3.3696;-2.4712,1.0221,-4.0162;.6595,-.7392,-4.0416;-1.1249,.6646,-3.3696;-.1811,-1.4078,-2.9075; 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 1283.3697638510 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 2.939e-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 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1574,-.5388,-3.2451;-1.2705,-.9905,2.2877;1.8679,-1.7571,1.3801;-.7348,-2.7983,-2.1508;-.001,-3.0523,-1.5825;-1.1005,.6637,2.9138;-1.6343,.8763,3.6858;-1.4136,-2.4502,-1.5311;-1.4201,1.2603,2.1949;-1.2719,-1.8829,1.8859;-.3582,-1.9931,1.536;1.1913,-2.0867,.7642;1.133,-1.3617,.1098;3.1296,-.5426,2.1268;3.7138,-.695,2.8757;2.5637,.2346,2.372;-3.0964,.9158,-.9655;-2.646,1.0812,-1.8217;-2.9261,-.0276,-.7667;4.0825,.1168,-.3743;4.2744,1.0588,-.3356;3.8612,-.1235,.5496;-2.5419,-1.7256,-.409;-3.3393,-2.2606,-.3388;-2.1003,-1.7818,.4855;.9183,2.6155,.2217;1.0718,1.7743,-.2545;-.0397,2.6065,.4022;-1.7893,2.2618,.8689;-2.3398,3.0114,1.1164;-2.2972,1.7661,.166;1.5782,1.5548,2.6975;1.4339,1.993,1.8309;.6963,1.2034,2.9164;1.3702,.1387,-.8998;2.3498,.1168,-.8963;1.0702,-.0587,-1.8109;-1.8343,1.3404,-3.3696;-2.4712,1.0221,-4.0162;.6595,-.7392,-4.0416;-1.1249,.6646,-3.3696;-.1811,-1.4078,-2.9075; 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 3021 GEPOL Volume 1603.4089 GEPOL Surface-area 1249.7853 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04842001 1283.36976385 -2351.41818386 -4033.33782963 1681.91964578 -0.09604444 -2129.36402574 1061.31560573 2.00634384 69.999902720673 69.999902720673 139.999805441346 -70.159446818254 -6.266034428704 -76.425481246959 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 8.8974 0.5446 0.5481 8.9121 0.5413 8.8968 0.5314 0.5334 0.5247 8.9573 0.5452 8.9395 0.5489 8.9055 0.5340 0.5314 8.9566 0.5466 0.5421 8.9119 0.5422 0.5399 8.9016 0.5316 0.5266 8.9518 0.5503 0.5494 8.9047 0.5323 0.5242 8.9441 0.5537 0.5488 8.9309 0.5419 0.5334 8.9132 0.5419 0.5283 0.5353 0.5248 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 -0.8974 0.4554 0.4519 -0.9121 0.4587 -0.8968 0.4686 0.4666 0.4753 -0.9573 0.4548 -0.9395 0.4511 -0.9055 0.4660 0.4686 -0.9566 0.4534 0.4579 -0.9119 0.4578 0.4601 -0.9016 0.4684 0.4734 -0.9518 0.4497 0.4506 -0.9047 0.4677 0.4758 -0.9441 0.4463 0.4512 -0.9309 0.4581 0.4666 -0.9132 0.4581 0.4717 0.4647 0.4752 1.6958 0.8175 0.8156 1.6370 0.7790 1.6919 0.7653 0.8064 0.7964 1.5893 0.8201 1.6036 0.8214 1.6751 0.7680 0.8073 1.5879 0.8220 0.8141 1.6267 0.7751 0.8118 1.6911 0.7645 0.8032 1.5861 0.8228 0.8191 1.6836 0.7655 0.8009 1.5977 0.8303 0.8180 1.6539 0.8136 0.8059 1.6281 0.7743 0.7626 0.8068 0.7984 1.6958 0.8175 0.8156 1.6370 0.7790 1.6919 0.7653 0.8064 0.7964 1.5893 0.8201 1.6036 0.8214 1.6751 0.7680 0.8073 1.5879 0.8220 0.8141 1.6267 0.7751 0.8118 1.6911 0.7645 0.8032 1.5861 0.8228 0.8191 1.6836 0.7655 0.8009 1.5977 0.8303 0.8180 1.6539 0.8136 0.8059 1.6281 0.7743 0.7626 0.8068 0.7984 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 0.1414 0.7607 0.1349 0.6194 0.1372 0.6796 0.7066 0.1097 0.7669 0.6593 0.1759 0.7637 0.6343 0.1191 0.1471 0.1560 0.6612 0.1991 0.1595 0.6800 0.1380 0.7655 0.6249 0.1366 0.1780 0.6682 0.6766 0.1956 0.1540 0.1366 0.7760 0.6744 0.1489 0.7631 0.6008 0.6831 0.6989 0.1599 0.1389 0.1193 0.7636 0.6029 0.6721 0.6992 0.6618 0.6607 0.7753 0.6707 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018004817 -1067.934670012659 -0.81958 -0.20641 -1.02599 -0.07873 -0.17900 -0.25773 0.08868 -0.27289 -0.18420 1.07379 2.72935 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:.1577,-.5269,-3.2455;-1.2694,-.9912,2.2898;1.8671,-1.7582,1.3876;-.7353,-2.7898,-2.1576;-.0012,-3.0513,-1.592;-1.098,.666,2.9117;-1.6323,.8787,3.6834;-1.4129,-2.4452,-1.5339;-1.4197,1.2601,2.1917;-1.2723,-1.8836,1.8883;-.3584,-1.9952,1.5393;1.1915,-2.0902,.7718;1.1336,-1.3678,.1146;3.1281,-.5394,2.1318;3.7162,-.6905,2.8779;2.5699,.2437,2.3754;-3.1018,.912,-.9648;-2.6546,1.0777,-1.8225;-2.93,-.031,-.7662;4.0852,.1039,-.372;4.2786,1.0461,-.34;3.8621,-.1285,.5538;-2.5393,-1.7279,-.4082;-3.3355,-2.2647,-.3384;-2.0981,-1.783,.4865;.9185,2.6136,.2187;1.0735,1.7716,-.2559;-.0398,2.6041,.3976;-1.7894,2.2595,.8645;-2.3407,3.0083,1.1126;-2.2983,1.7636,.1623;1.5788,1.56,2.6968;1.435,1.9952,1.8287;.6978,1.2056,2.9143;1.3714,.1355,-.895;2.3508,.1108,-.8909;1.072,-.0582,-1.807;-1.8432,1.3412,-3.3703;-2.4783,1.0205,-4.0176;.66,-.7272,-4.0418;-1.1286,.6708,-3.3711;-.1798,-1.396,-2.908; 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 1283.2314316667 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 2.938e-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:.1577,-.5269,-3.2455;-1.2694,-.9912,2.2898;1.8671,-1.7582,1.3876;-.7353,-2.7898,-2.1576;-.0012,-3.0513,-1.592;-1.098,.666,2.9117;-1.6323,.8787,3.6834;-1.4129,-2.4452,-1.5339;-1.4197,1.2601,2.1917;-1.2723,-1.8836,1.8883;-.3584,-1.9952,1.5393;1.1915,-2.0902,.7718;1.1336,-1.3678,.1146;3.1281,-.5394,2.1318;3.7162,-.6905,2.8779;2.5699,.2437,2.3754;-3.1018,.912,-.9648;-2.6546,1.0777,-1.8225;-2.93,-.031,-.7662;4.0852,.1039,-.372;4.2786,1.0461,-.34;3.8621,-.1285,.5538;-2.5393,-1.7279,-.4082;-3.3355,-2.2647,-.3384;-2.0981,-1.783,.4865;.9185,2.6136,.2187;1.0735,1.7716,-.2559;-.0398,2.6041,.3976;-1.7894,2.2595,.8645;-2.3407,3.0083,1.1126;-2.2983,1.7636,.1623;1.5788,1.56,2.6968;1.435,1.9952,1.8287;.6978,1.2056,2.9143;1.3714,.1355,-.895;2.3508,.1108,-.8909;1.072,-.0582,-1.807;-1.8432,1.3412,-3.3703;-2.4783,1.0205,-4.0176;.66,-.7272,-4.0418;-1.1286,.6708,-3.3711;-.1798,-1.396,-2.908; 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 3024 GEPOL Volume 1603.3539 GEPOL Surface-area 1249.9874 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04839812 1283.23143167 -2351.27982979 -4033.06475413 1681.78492435 -0.09620105 -2129.36190919 1061.31351107 2.00634580 69.999902640604 69.999902640604 139.999805281208 -70.159459416144 -6.266041996694 -76.425501412838 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 8.8973 0.5447 0.5480 8.9124 0.5412 8.8968 0.5315 0.5331 0.5247 8.9573 0.5451 8.9391 0.5489 8.9057 0.5341 0.5313 8.9563 0.5466 0.5421 8.9119 0.5423 0.5399 8.9017 0.5315 0.5265 8.9521 0.5501 0.5494 8.9048 0.5323 0.5243 8.9443 0.5536 0.5487 8.9308 0.5421 0.5335 8.9135 0.5418 0.5283 0.5352 0.5249 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 -0.8973 0.4553 0.4520 -0.9124 0.4588 -0.8968 0.4685 0.4669 0.4753 -0.9573 0.4549 -0.9391 0.4511 -0.9057 0.4659 0.4687 -0.9563 0.4534 0.4579 -0.9119 0.4577 0.4601 -0.9017 0.4685 0.4735 -0.9521 0.4499 0.4506 -0.9048 0.4677 0.4757 -0.9443 0.4464 0.4513 -0.9308 0.4579 0.4665 -0.9135 0.4582 0.4717 0.4648 0.4751 1.6960 0.8176 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0.6608 0.1992 0.1598 0.6806 0.1373 0.7655 0.6247 0.1367 0.1781 0.6683 0.6768 0.1958 0.1540 0.1364 0.7761 0.6743 0.1491 0.7630 0.6007 0.6826 0.6991 0.1599 0.1393 0.1192 0.7637 0.6028 0.6719 0.6990 0.6618 0.6609 0.7752 0.6704 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.017998487 -1067.934667424017 -0.80288 -0.20710 -1.00998 -0.08264 -0.18238 -0.26502 0.07470 -0.27387 -0.19917 1.06300 2.70193 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:.1571,-.5045,-3.2438;-1.2694,-.9909,2.2918;1.8667,-1.7611,1.4011;-.7352,-2.7758,-2.1711;.0016,-3.044,-1.6116;-1.0936,.6699,2.9087;-1.628,.8857,3.6794;-1.4097,-2.4371,-1.5398;-1.4165,1.2602,2.1861;-1.2729,-1.885,1.8947;-.3584,-1.9997,1.5488;1.1929,-2.0977,.7856;1.1339,-1.3781,.1258;3.1301,-.5335,2.1409;3.7201,-.6774,2.887;2.5704,.2493,2.3799;-3.1123,.9038,-.965;-2.6685,1.0714,-1.8241;-2.9339,-.0381,-.7669;4.0901,.0813,-.3683;4.2909,1.0221,-.343;3.8648,-.1419,.5592;-2.5342,-1.7328,-.406;-3.3283,-2.2732,-.3383;-2.0949,-1.7867,.4893;.9189,2.6118,.2095;1.0774,1.7653,-.2565;-.0395,2.5996,.388;-1.7899,2.2542,.8552;-2.3398,3.0035,1.1048;-2.3049,1.7552,.1596;1.5814,1.5694,2.6921;1.4358,2.002,1.8232;.7003,1.2163,2.9113;1.3754,.1276,-.8853;2.3543,.0973,-.8835;1.074,-.055,-1.7989;-1.8608,1.3448,-3.3722;-2.4924,1.019,-4.0206;.6605,-.7003,-4.0406;-1.1399,.6811,-3.3741;-.1827,-1.3753,-2.9127; 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 1282.7707953515 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 2.939e-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:.1571,-.5045,-3.2438;-1.2694,-.9909,2.2918;1.8667,-1.7611,1.4011;-.7352,-2.7758,-2.1711;.0016,-3.044,-1.6116;-1.0936,.6699,2.9087;-1.628,.8857,3.6794;-1.4097,-2.4371,-1.5398;-1.4165,1.2602,2.1861;-1.2729,-1.885,1.8947;-.3584,-1.9997,1.5488;1.1929,-2.0977,.7856;1.1339,-1.3781,.1258;3.1301,-.5335,2.1409;3.7201,-.6774,2.887;2.5704,.2493,2.3799;-3.1123,.9038,-.965;-2.6685,1.0714,-1.8241;-2.9339,-.0381,-.7669;4.0901,.0813,-.3683;4.2909,1.0221,-.343;3.8648,-.1419,.5592;-2.5342,-1.7328,-.406;-3.3283,-2.2732,-.3383;-2.0949,-1.7867,.4893;.9189,2.6118,.2095;1.0774,1.7653,-.2565;-.0395,2.5996,.388;-1.7899,2.2542,.8552;-2.3398,3.0035,1.1048;-2.3049,1.7552,.1596;1.5814,1.5694,2.6921;1.4358,2.002,1.8232;.7003,1.2163,2.9113;1.3754,.1276,-.8853;2.3543,.0973,-.8835;1.074,-.055,-1.7989;-1.8608,1.3448,-3.3722;-2.4924,1.019,-4.0206;.6605,-.7003,-4.0406;-1.1399,.6811,-3.3741;-.1827,-1.3753,-2.9127; 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 3025 GEPOL Volume 1603.5171 GEPOL Surface-area 1250.6232 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04832718 1282.77079535 -2350.81912253 -4032.13795673 1681.31883420 -0.09651675 -2129.36205993 1061.31373275 2.00634553 69.999899794559 69.999899794559 139.999799589117 -70.159256653893 -6.265918733822 -76.425175387715 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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0.1475 0.1559 0.6608 0.1991 0.1597 0.6813 0.1363 0.7656 0.6250 0.1370 0.1781 0.6683 0.6768 0.1960 0.1540 0.1363 0.7761 0.6741 0.1491 0.7629 0.6010 0.6819 0.6994 0.1599 0.1400 0.1189 0.7638 0.6028 0.6721 0.6990 0.6619 0.6613 0.7753 0.6703 0 36 0 39 0 40 0 41 1 5 1 9 2 11 2 13 3 4 3 7 3 41 5 6 5 8 5 33 7 22 8 28 9 10 9 24 10 11 11 12 12 34 13 14 13 15 13 21 15 31 16 17 16 18 16 30 17 37 18 22 19 20 19 21 19 35 22 23 22 24 25 26 25 27 25 32 26 34 27 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.017983831 -1067.934682452926 -0.79073 -0.20763 -0.99836 -0.08134 -0.18583 -0.26716 0.06203 -0.27622 -0.21419 1.05545 2.68274 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:.1571,-.5045,-3.2438;-1.2694,-.9909,2.2918;1.8667,-1.7611,1.4011;-.7352,-2.7758,-2.1711;.0016,-3.044,-1.6116;-1.0936,.6699,2.9087;-1.628,.8857,3.6794;-1.4097,-2.4371,-1.5398;-1.4165,1.2602,2.1861;-1.2729,-1.885,1.8947;-.3584,-1.9997,1.5488;1.1929,-2.0977,.7856;1.1339,-1.3781,.1258;3.1301,-.5335,2.1409;3.7201,-.6774,2.887;2.5704,.2493,2.3799;-3.1123,.9038,-.965;-2.6685,1.0714,-1.8241;-2.9339,-.0381,-.7669;4.0901,.0813,-.3683;4.2909,1.0221,-.343;3.8648,-.1419,.5592;-2.5342,-1.7328,-.406;-3.3283,-2.2732,-.3383;-2.0949,-1.7867,.4893;.9189,2.6118,.2095;1.0774,1.7653,-.2565;-.0395,2.5996,.388;-1.7899,2.2542,.8552;-2.3398,3.0035,1.1048;-2.3049,1.7552,.1596;1.5814,1.5694,2.6921;1.4358,2.002,1.8232;.7003,1.2163,2.9113;1.3754,.1276,-.8853;2.3543,.0973,-.8835;1.074,-.055,-1.7989;-1.8608,1.3448,-3.3722;-2.4924,1.019,-4.0206;.6605,-.7003,-4.0406;-1.1399,.6811,-3.3741;-.1827,-1.3753,-2.9127; 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 1282.7707953515 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 2.939e-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:.1571,-.5045,-3.2438;-1.2694,-.9909,2.2918;1.8667,-1.7611,1.4011;-.7352,-2.7758,-2.1711;.0016,-3.044,-1.6116;-1.0936,.6699,2.9087;-1.628,.8857,3.6794;-1.4097,-2.4371,-1.5398;-1.4165,1.2602,2.1861;-1.2729,-1.885,1.8947;-.3584,-1.9997,1.5488;1.1929,-2.0977,.7856;1.1339,-1.3781,.1258;3.1301,-.5335,2.1409;3.7201,-.6774,2.887;2.5704,.2493,2.3799;-3.1123,.9038,-.965;-2.6685,1.0714,-1.8241;-2.9339,-.0381,-.7669;4.0901,.0813,-.3683;4.2909,1.0221,-.343;3.8648,-.1419,.5592;-2.5342,-1.7328,-.406;-3.3283,-2.2732,-.3383;-2.0949,-1.7867,.4893;.9189,2.6118,.2095;1.0774,1.7653,-.2565;-.0395,2.5996,.388;-1.7899,2.2542,.8552;-2.3398,3.0035,1.1048;-2.3049,1.7552,.1596;1.5814,1.5694,2.6921;1.4358,2.002,1.8232;.7003,1.2163,2.9113;1.3754,.1276,-.8853;2.3543,.0973,-.8835;1.074,-.055,-1.7989;-1.8608,1.3448,-3.3722;-2.4924,1.019,-4.0206;.6605,-.7003,-4.0406;-1.1399,.6811,-3.3741;-.1827,-1.3753,-2.9127; 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 3025 GEPOL Volume 1603.5171 GEPOL Surface-area 1250.6232 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04830603 1282.77079535 -2350.81910138 -4032.13675651 1681.31765513 -0.09651537 -2129.36074069 1061.31243466 2.00634674 69.999899798212 69.999899798212 139.999799596425 -70.159218855810 -6.265917295150 -76.425136150960 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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