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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.6567,3.2028,1.5801;1.8116,2.7359,.4541;-.7057,-.6387,-1.6486;2.3887,-1.2713,-2.5107;3.0171,-1.5372,-3.1888;2.6181,1.3761,-2.1988;2.7486,1.553,-1.25;2.4946,-.2923,-2.4067;1.7191,1.7173,-2.3677;2.4907,2.0195,.5596;3.158,2.3659,1.1608;-.8709,.1007,-1.0151;-1.7342,-.097,-.5909;-.0142,2.3383,-2.2194;-.5497,2.5685,-2.985;-.4427,1.5513,-1.8104;-.2854,-1.9504,-2.6819;.666,-1.7327,-2.7427;-.3242,-2.6338,-1.9874;.9348,-.1628,1.0203;.287,-.0645,.285;1.5164,.6265,.9618;-3.0929,-.6282,.3744;-3.9191,-.8442,-.0693;-2.7569,-1.4759,.7619;-.1733,-3.5923,-.3951;.7186,-3.2161,-.185;-.0399,-4.5412,-.4827;-2.6388,.9375,2.6682;-2.9603,.4652,1.8788;-1.9068,.373,2.9806;-.5895,-.8961,3.1062;-.0543,-1.077,3.8852;.0334,-.585,2.409;-1.9907,-2.7799,1.5355;-1.3454,-3.1011,.8751;-1.4662,-2.2541,2.1664;2.1921,-2.3904,.0665;2.3859,-2.0892,-.8402;1.8123,-1.5909,.4906;.56,3.795,.0978;.3102,3.4272,-.77;-1.9585,2.3573,1.9897;-.1862,3.5526,.6844;-1.8751,3.8828,2.2275; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1462.6829180964 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.113e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.036 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.6567,3.2028,1.5801;1.8116,2.7359,.4541;-.7057,-.6387,-1.6486;2.3887,-1.2713,-2.5107;3.0171,-1.5372,-3.1888;2.6181,1.3761,-2.1988;2.7486,1.553,-1.25;2.4946,-.2923,-2.4067;1.7191,1.7173,-2.3677;2.4907,2.0195,.5596;3.158,2.3659,1.1608;-.8709,.1007,-1.0151;-1.7342,-.097,-.5909;-.0142,2.3383,-2.2194;-.5497,2.5685,-2.985;-.4427,1.5513,-1.8104;-.2854,-1.9504,-2.6819;.666,-1.7327,-2.7427;-.3242,-2.6338,-1.9874;.9348,-.1628,1.0203;.287,-.0645,.285;1.5164,.6265,.9618;-3.0929,-.6282,.3744;-3.9191,-.8442,-.0693;-2.7569,-1.4759,.7619;-.1733,-3.5923,-.3951;.7186,-3.2161,-.185;-.0399,-4.5412,-.4827;-2.6388,.9375,2.6682;-2.9603,.4652,1.8788;-1.9068,.373,2.9806;-.5895,-.8961,3.1062;-.0543,-1.077,3.8852;.0334,-.585,2.409;-1.9907,-2.7799,1.5355;-1.3454,-3.1011,.8751;-1.4662,-2.2541,2.1664;2.1921,-2.3904,.0665;2.3859,-2.0892,-.8402;1.8123,-1.5909,.4906;.56,3.795,.0978;.3102,3.4272,-.77;-1.9585,2.3573,1.9897;-.1862,3.5526,.6844;-1.8751,3.8828,2.2275; 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 3199 GEPOL Volume 1711.7436 GEPOL Surface-area 1304.4121 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34655815 1462.68291810 -2607.02947625 -4496.24237659 1889.21290034 -0.08917458 -2281.43278950 1137.08623134 2.00638503 74.999824960529 74.999824960529 149.999649921059 -75.167124235125 -6.717087029274 -81.884211264398 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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3.8011 4.3143 4.5326 4.5881 4.7081 5.6590 6.1545 6.4318 6.4843 6.5493 6.6310 6.9339 7.6854 8.3078 8.6289 8.7683 8.8881 9.1830 9.2936 9.3423 9.4786 9.5570 9.5900 9.8845 9.9748 10.0438 10.1527 10.3796 21.7591 22.0758 22.5740 22.6752 22.8059 23.0190 23.1319 23.3775 23.5700 23.9943 24.0722 24.1978 24.5562 24.6496 24.9183 24.9985 25.2668 25.3659 25.4651 25.6306 25.6890 25.9735 26.3037 26.6060 26.7582 26.8477 27.1936 27.3677 27.7008 27.9072 28.1193 28.1612 28.6204 28.7637 28.8581 29.2051 29.4534 29.6854 29.9663 30.1088 30.3541 30.6303 30.6616 31.0661 31.1382 31.2698 31.6819 31.7901 31.9032 32.2199 32.3082 32.5322 32.7076 32.8799 33.0993 33.2549 33.4488 33.7399 33.9789 33.9958 34.2867 34.9218 34.9296 35.4895 35.6875 36.0116 36.9127 37.7485 38.0750 38.5134 38.9623 39.1760 39.7551 40.1088 40.6063 46.4671 47.4215 47.5766 47.8204 48.1061 48.1750 48.2361 48.2528 48.2910 48.3393 48.3844 48.4334 48.4503 48.4679 48.5176 48.5220 48.5537 48.5787 48.5904 48.6181 48.6669 48.7317 48.7718 48.7851 48.8318 48.8917 48.9073 48.9204 48.9530 49.0236 49.0482 49.0689 49.0893 49.1799 49.2164 49.3386 49.4986 49.7180 50.3211 50.4073 50.9457 51.1325 51.4954 52.3437 52.7212 52.9630 53.0702 53.1465 53.4672 53.7251 54.0338 54.2447 54.3358 54.5812 54.8126 55.0474 55.3065 55.5045 55.7058 56.0882 68.2775 68.6267 68.9056 69.2423 69.4475 69.5560 69.6044 69.7273 69.9792 70.0781 70.4269 70.5830 70.7584 71.6708 72.9251 74.2406 74.5722 74.5960 74.6140 74.7216 74.7609 74.9893 75.0578 75.2104 75.3871 75.4735 75.6304 75.8385 76.2247 76.2828 687.3822 688.7943 689.2309 689.5873 691.6429 692.5972 693.2176 694.5852 695.0722 695.3804 696.0914 696.3259 696.4021 696.5755 697.5834 -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 42 43 44 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 O H H H H -0.929231 0.469158 0.459921 -0.902733 0.466532 -0.935898 0.454251 0.470913 0.454728 -0.902983 0.468980 -0.938371 0.470018 -0.899216 0.468771 0.475189 -0.940815 0.455809 0.450361 -0.937621 0.465269 0.469070 -0.899086 0.470005 0.467333 -0.898047 0.464900 0.467540 -0.939802 0.453364 0.454225 -0.900309 0.468345 0.474917 -0.943382 0.457110 0.451974 -0.946964 0.451113 0.456870 -0.947880 0.454294 0.460142 0.456300 0.454936 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 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 O H H H H 8.9292 0.5308 0.5401 8.9027 0.5335 8.9359 0.5457 0.5291 0.5453 8.9030 0.5310 8.9384 0.5300 8.8992 0.5312 0.5248 8.9408 0.5442 0.5496 8.9376 0.5347 0.5309 8.8991 0.5300 0.5327 8.8980 0.5351 0.5325 8.9398 0.5466 0.5458 8.9003 0.5317 0.5251 8.9434 0.5429 0.5480 8.9470 0.5489 0.5431 8.9479 0.5457 0.5399 0.5437 0.5451 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9292 0.4692 0.4599 -0.9027 0.4665 -0.9359 0.4543 0.4709 0.4547 -0.9030 0.4690 -0.9384 0.4700 -0.8992 0.4688 0.4752 -0.9408 0.4558 0.4504 -0.9376 0.4653 0.4691 -0.8991 0.4700 0.4673 -0.8980 0.4649 0.4675 -0.9398 0.4534 0.4542 -0.9003 0.4683 0.4749 -0.9434 0.4571 0.4520 -0.9470 0.4511 0.4569 -0.9479 0.4543 0.4601 0.4563 0.4549 1.5993 0.8056 0.8177 1.6802 0.7669 1.6108 0.8144 0.8050 0.8154 1.6828 0.7657 1.6517 0.8038 1.6857 0.7660 0.7954 1.6064 0.8155 0.8194 1.6542 0.8081 0.8063 1.6884 0.7645 0.8079 1.6868 0.8115 0.7660 1.6053 0.8148 0.8162 1.6841 0.7663 0.7959 1.6007 0.8156 0.8172 1.6000 0.8189 0.8150 1.5968 0.8142 0.8174 0.8187 0.7768 1.5993 0.8056 0.8177 1.6802 0.7669 1.6108 0.8144 0.8050 0.8154 1.6828 0.7657 1.6517 0.8038 1.6857 0.7660 0.7954 1.6064 0.8155 0.8194 1.6542 0.8081 0.8063 1.6884 0.7645 0.8079 1.6868 0.8115 0.7660 1.6053 0.8148 0.8162 1.6841 0.7663 0.7959 1.6007 0.8156 0.8172 1.6000 0.8189 0.8150 1.5968 0.8142 0.8174 0.8187 0.7768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6495 0.1432 0.7776 0.6196 0.1824 0.6334 0.1812 0.7650 0.6273 0.1306 0.1183 0.6999 0.1746 0.6911 0.1148 0.1252 0.7627 0.1482 0.6536 0.1489 0.1568 0.1466 0.7632 0.6406 0.1209 0.6840 0.6967 0.1224 0.6458 0.6543 0.1503 0.1439 0.7620 0.6235 0.1176 0.1804 0.6258 0.7648 0.1338 0.1811 0.6985 0.6935 0.1672 0.1238 0.7636 0.6400 0.1215 0.6811 0.6956 0.6986 0.6726 0.6936 0.6750 0 42 0 43 0 44 1 9 1 40 2 11 2 16 3 4 3 7 3 17 3 38 5 6 5 7 5 8 6 9 8 13 9 10 9 21 11 12 11 15 11 20 12 22 13 14 13 15 13 41 16 17 16 18 18 25 19 20 19 21 19 33 19 39 22 23 22 24 22 29 24 34 25 26 25 27 25 35 26 37 28 29 28 30 28 42 30 31 31 32 31 33 31 36 34 35 34 36 37 38 37 39 40 41 40 43 -0.020545049 -1144.218544055668 0.59050 0.05644 0.64694 -0.65828 -0.07689 -0.73516 -0.07473 -0.06550 -0.14023 0.98927 2.51453 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.6694,3.2097,1.5791;1.8084,2.732,.4569;-.7042,-.6395,-1.6492;2.3911,-1.2716,-2.5121;3.0213,-1.5353,-3.1893;2.6179,1.3756,-2.1982;2.7483,1.5533,-1.2497;2.4955,-.2923,-2.4059;1.719,1.7163,-2.3664;2.4893,2.0172,.561;3.155,2.3624,1.1639;-.8698,.1007,-1.0167;-1.734,-.0971,-.5937;-.0143,2.3373,-2.2201;-.5506,2.5676,-2.9848;-.4422,1.5498,-1.8112;-.2843,-1.9511,-2.6817;.6681,-1.7364,-2.7444;-.3217,-2.6357,-1.9884;.9343,-.1651,1.0188;.2848,-.0628,.2852;1.5176,.6232,.9621;-3.0927,-.6252,.373;-3.9187,-.8446,-.0696;-2.7523,-1.472,.7593;-.1745,-3.5916,-.3956;.7181,-3.2166,-.187;-.0424,-4.5411,-.4817;-2.6387,.9383,2.6686;-2.9598,.4652,1.8798;-1.9046,.3761,2.9792;-.587,-.8931,3.1069;-.0508,-1.0713,3.8853;.0355,-.5828,2.4088;-1.9894,-2.7741,1.5357;-1.3429,-3.098,.8769;-1.463,-2.251,2.1673;2.1894,-2.3921,.0632;2.3864,-2.0881,-.842;1.8102,-1.5925,.4879;.5565,3.7869,.1009;.3073,3.4222,-.7684;-1.9656,2.3613,1.9855;-.1947,3.5489,.6838;-1.8606,3.8815,2.2402; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1462.8943447443 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.110e-02 Time for diagonalization 0.017 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 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.6694,3.2097,1.5791;1.8084,2.732,.4569;-.7042,-.6395,-1.6492;2.3911,-1.2716,-2.5121;3.0213,-1.5353,-3.1893;2.6179,1.3756,-2.1982;2.7483,1.5533,-1.2497;2.4955,-.2923,-2.4059;1.719,1.7163,-2.3664;2.4893,2.0172,.561;3.155,2.3624,1.1639;-.8698,.1007,-1.0167;-1.734,-.0971,-.5937;-.0143,2.3373,-2.2201;-.5506,2.5676,-2.9848;-.4422,1.5498,-1.8112;-.2843,-1.9511,-2.6817;.6681,-1.7364,-2.7444;-.3217,-2.6357,-1.9884;.9343,-.1651,1.0188;.2848,-.0628,.2852;1.5176,.6232,.9621;-3.0927,-.6252,.373;-3.9187,-.8446,-.0696;-2.7523,-1.472,.7593;-.1745,-3.5916,-.3956;.7181,-3.2166,-.187;-.0424,-4.5411,-.4817;-2.6387,.9383,2.6686;-2.9598,.4652,1.8798;-1.9046,.3761,2.9792;-.587,-.8931,3.1069;-.0508,-1.0713,3.8853;.0355,-.5828,2.4088;-1.9894,-2.7741,1.5357;-1.3429,-3.098,.8769;-1.463,-2.251,2.1673;2.1894,-2.3921,.0632;2.3864,-2.0881,-.842;1.8102,-1.5925,.4879;.5565,3.7869,.1009;.3073,3.4222,-.7684;-1.9656,2.3613,1.9855;-.1947,3.5489,.6838;-1.8606,3.8815,2.2402; 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 3199 GEPOL Volume 1711.4662 GEPOL Surface-area 1304.1799 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34664126 1462.89434474 -2607.24098600 -4496.64990045 1889.40891444 -0.08912740 -2281.43921051 1137.09256925 2.00637949 74.999816482248 74.999816482248 149.999632964497 -75.168061402645 -6.717279704500 -81.885341107145 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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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 -0.9286 0.4693 0.4600 -0.9028 0.4665 -0.9358 0.4542 0.4709 0.4547 -0.9031 0.4689 -0.9384 0.4700 -0.8994 0.4687 0.4753 -0.9407 0.4557 0.4504 -0.9377 0.4653 0.4691 -0.8993 0.4700 0.4674 -0.8982 0.4651 0.4675 -0.9398 0.4533 0.4541 -0.9004 0.4682 0.4749 -0.9433 0.4571 0.4520 -0.9470 0.4511 0.4570 -0.9480 0.4544 0.4600 0.4561 0.4550 1.6003 0.8054 0.8177 1.6801 0.7669 1.6110 0.8144 0.8050 0.8155 1.6827 0.7658 1.6518 0.8038 1.6856 0.7660 0.7953 1.6067 0.8155 0.8193 1.6543 0.8080 0.8062 1.6882 0.7646 0.8078 1.6866 0.8113 0.7661 1.6051 0.8149 0.8164 1.6839 0.7664 0.7958 1.6010 0.8155 0.8171 1.6001 0.8189 0.8149 1.5966 0.8141 0.8176 0.8189 0.7766 1.6003 0.8054 0.8177 1.6801 0.7669 1.6110 0.8144 0.8050 0.8155 1.6827 0.7658 1.6518 0.8038 1.6856 0.7660 0.7953 1.6067 0.8155 0.8193 1.6543 0.8080 0.8062 1.6882 0.7646 0.8078 1.6866 0.8113 0.7661 1.6051 0.8149 0.8164 1.6839 0.7664 0.7958 1.6010 0.8155 0.8171 1.6001 0.8189 0.8149 1.5966 0.8141 0.8176 0.8189 0.7766 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6501 0.1436 0.7776 0.6191 0.1826 0.6332 0.1813 0.7650 0.6272 0.1304 0.1185 0.7000 0.1747 0.6911 0.1148 0.1253 0.7627 0.1485 0.6534 0.1492 0.1569 0.1468 0.7632 0.6402 0.1211 0.6843 0.6965 0.1226 0.6456 0.6540 0.1506 0.1440 0.7620 0.6230 0.1176 0.1807 0.6252 0.7649 0.1339 0.1815 0.6986 0.6937 0.1669 0.1237 0.7637 0.6397 0.1215 0.6810 0.6956 0.6984 0.6724 0.6933 0.6748 0 42 0 43 0 44 1 9 1 40 2 11 2 16 3 4 3 7 3 17 3 38 5 6 5 7 5 8 6 9 8 13 9 10 9 21 11 12 11 15 11 20 12 22 13 14 13 15 13 41 16 17 16 18 18 25 19 20 19 21 19 33 19 39 22 23 22 24 22 29 24 34 25 26 25 27 25 35 26 37 28 29 28 30 28 42 30 31 31 32 31 33 31 36 34 35 34 36 37 38 37 39 40 41 40 43 -0.020551719 -1144.218584410477 0.62486 0.05685 0.68171 -0.66666 -0.07452 -0.74118 -0.06239 -0.06562 -0.12801 1.01512 2.58023 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.6975,3.2271,1.5798;1.799,2.7213,.4641;-.7008,-.6428,-1.652;2.3979,-1.2719,-2.5147;3.0322,-1.532,-3.1894;2.6181,1.3742,-2.1962;2.7469,1.5514,-1.2475;2.4977,-.2918,-2.4072;1.7195,1.7147,-2.3645;2.4857,2.0111,.5646;3.1469,2.3545,1.173;-.8667,.0994,-1.0217;-1.7326,-.0972,-.6006;-.0147,2.3341,-2.2223;-.5529,2.5658,-2.985;-.4411,1.5448,-1.8146;-.2807,-1.954,-2.6837;.6724,-1.7405,-2.746;-.3167,-2.6376,-1.9891;.9328,-.1702,1.0147;.2839,-.0662,.2803;1.5175,.6172,.9605;-3.0901,-.6198,.3677;-3.9161,-.8452,-.0719;-2.748,-1.4628,.7623;-.1767,-3.5901,-.3967;.7179,-3.2172,-.1909;-.0478,-4.5405,-.4786;-2.6388,.9402,2.6677;-2.9581,.4664,1.8787;-1.9018,.3814,2.9764;-.58,-.8842,3.109;-.0406,-1.0556,3.8864;.0407,-.578,2.407;-1.9844,-2.7611,1.5355;-1.3372,-3.0879,.878;-1.455,-2.2408,2.1671;2.1855,-2.3958,.0562;2.3839,-2.0898,-.8484;1.8058,-1.5957,.4803;.5455,3.7669,.1092;.2992,3.4067,-.7631;-1.9812,2.3746,1.9841;-.2146,3.5356,.6847;-1.8291,3.8856,2.2696; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1463.3574734444 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.101e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.6975,3.2271,1.5798;1.799,2.7213,.4641;-.7008,-.6428,-1.652;2.3979,-1.2719,-2.5147;3.0322,-1.532,-3.1894;2.6181,1.3742,-2.1962;2.7469,1.5514,-1.2475;2.4977,-.2918,-2.4072;1.7195,1.7147,-2.3645;2.4857,2.0111,.5646;3.1469,2.3545,1.173;-.8667,.0994,-1.0217;-1.7326,-.0972,-.6006;-.0147,2.3341,-2.2223;-.5529,2.5658,-2.985;-.4411,1.5448,-1.8146;-.2807,-1.954,-2.6837;.6724,-1.7405,-2.746;-.3167,-2.6376,-1.9891;.9328,-.1702,1.0147;.2839,-.0662,.2803;1.5175,.6172,.9605;-3.0901,-.6198,.3677;-3.9161,-.8452,-.0719;-2.748,-1.4628,.7623;-.1767,-3.5901,-.3967;.7179,-3.2172,-.1909;-.0478,-4.5405,-.4786;-2.6388,.9402,2.6677;-2.9581,.4664,1.8787;-1.9018,.3814,2.9764;-.58,-.8842,3.109;-.0406,-1.0556,3.8864;.0407,-.578,2.407;-1.9844,-2.7611,1.5355;-1.3372,-3.0879,.878;-1.455,-2.2408,2.1671;2.1855,-2.3958,.0562;2.3839,-2.0898,-.8484;1.8058,-1.5957,.4803;.5455,3.7669,.1092;.2992,3.4067,-.7631;-1.9812,2.3746,1.9841;-.2146,3.5356,.6847;-1.8291,3.8856,2.2696; 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 3199 GEPOL Volume 1710.9486 GEPOL Surface-area 1303.7881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34689320 1463.35747344 -2607.70436664 -4497.54018509 1889.83581845 -0.08929891 -2281.44116780 1137.09427460 2.00637820 74.999789859233 74.999789859233 149.999579718466 -75.168080543615 -6.717573614469 -81.885654158085 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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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 -0.9274 0.4697 0.4602 -0.9030 0.4665 -0.9356 0.4543 0.4710 0.4548 -0.9035 0.4688 -0.9384 0.4702 -0.8997 0.4687 0.4755 -0.9404 0.4556 0.4505 -0.9380 0.4655 0.4693 -0.8996 0.4699 0.4676 -0.8986 0.4654 0.4674 -0.9400 0.4531 0.4539 -0.9009 0.4680 0.4750 -0.9431 0.4572 0.4520 -0.9472 0.4512 0.4571 -0.9484 0.4545 0.4598 0.4557 0.4554 1.6025 0.8050 0.8175 1.6798 0.7670 1.6113 0.8143 0.8048 0.8154 1.6823 0.7659 1.6521 0.8036 1.6853 0.7661 0.7950 1.6071 0.8155 0.8193 1.6541 0.8078 0.8062 1.6879 0.7647 0.8076 1.6864 0.8109 0.7662 1.6046 0.8150 0.8166 1.6833 0.7666 0.7957 1.6014 0.8155 0.8171 1.6002 0.8188 0.8147 1.5960 0.8141 0.8178 0.8193 0.7764 1.6025 0.8050 0.8175 1.6798 0.7670 1.6113 0.8143 0.8048 0.8154 1.6823 0.7659 1.6521 0.8036 1.6853 0.7661 0.7950 1.6071 0.8155 0.8193 1.6541 0.8078 0.8062 1.6879 0.7647 0.8076 1.6864 0.8109 0.7662 1.6046 0.8150 0.8166 1.6833 0.7666 0.7957 1.6014 0.8155 0.8171 1.6002 0.8188 0.8147 1.5960 0.8141 0.8178 0.8193 0.7764 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6513 0.1450 0.7774 0.6181 0.1831 0.6328 0.1815 0.7651 0.6269 0.1298 0.1190 0.7001 0.1749 0.6911 0.1147 0.1253 0.7627 0.1494 0.6529 0.1498 0.1573 0.1473 0.7632 0.6392 0.1217 0.6849 0.6960 0.1231 0.6449 0.6530 0.1513 0.1444 0.7622 0.6220 0.1176 0.1814 0.6239 0.7649 0.1343 0.1824 0.6988 0.6940 0.1660 0.1237 0.7639 0.6389 0.1216 0.6806 0.6954 0.6979 0.6719 0.6926 0.6740 0 42 0 43 0 44 1 9 1 40 2 11 2 16 3 4 3 7 3 17 3 38 5 6 5 7 5 8 6 9 8 13 9 10 9 21 11 12 11 15 11 20 12 22 13 14 13 15 13 41 16 17 16 18 18 25 19 20 19 21 19 33 19 39 22 23 22 24 22 29 24 34 25 26 25 27 25 35 26 37 28 29 28 30 28 42 30 31 31 32 31 33 31 36 34 35 34 36 37 38 37 39 40 41 40 43 -0.020569890 -1144.218691746260 0.68129 0.05820 0.73949 -0.67690 -0.06975 -0.74665 -0.02823 -0.06690 -0.09512 1.05517 2.68203 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.7069,3.2379,1.5871;1.7924,2.7138,.4683;-.6991,-.6449,-1.6559;2.4018,-1.2719,-2.5169;3.0389,-1.5304,-3.1897;2.6184,1.3731,-2.1946;2.7457,1.5497,-1.2455;2.5018,-.2922,-2.4061;1.7199,1.7135,-2.3641;2.4825,2.0061,.5678;3.1407,2.3489,1.1799;-.8648,.0975,-1.0255;-1.7313,-.0979,-.6049;-.0152,2.3313,-2.2238;-.5542,2.5647,-2.9855;-.4409,1.5405,-1.8174;-.2779,-1.9564,-2.6857;.675,-1.7428,-2.748;-.314,-2.6393,-1.9902;.9323,-.1751,1.0106;.2832,-.07,.2764;1.5173,.6124,.9576;-3.0878,-.6159,.3659;-3.9137,-.8435,-.0727;-2.7414,-1.459,.7573;-.1787,-3.5887,-.397;.7172,-3.217,-.1925;-.052,-4.5396,-.4767;-2.6391,.942,2.6676;-2.9568,.4695,1.8773;-1.9007,.3845,2.9756;-.5743,-.8764,3.1105;-.032,-1.044,3.887;.0443,-.5731,2.4049;-1.9807,-2.752,1.5367;-1.3348,-3.0802,.8785;-1.4497,-2.2323,2.1675;2.1838,-2.3987,.0505;2.3823,-2.092,-.854;1.8049,-1.5983,.4753;.5373,3.7535,.1145;.2901,3.3935,-.7576;-1.9892,2.3842,1.9889;-.2247,3.528,.6899;-1.8239,3.8915,2.2815; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1463.7421232007 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.094e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.7069,3.2379,1.5871;1.7924,2.7138,.4683;-.6991,-.6449,-1.6559;2.4018,-1.2719,-2.5169;3.0389,-1.5304,-3.1897;2.6184,1.3731,-2.1946;2.7457,1.5497,-1.2455;2.5018,-.2922,-2.4061;1.7199,1.7135,-2.3641;2.4825,2.0061,.5678;3.1407,2.3489,1.1799;-.8648,.0975,-1.0255;-1.7313,-.0979,-.6049;-.0152,2.3313,-2.2238;-.5542,2.5647,-2.9855;-.4409,1.5405,-1.8174;-.2779,-1.9564,-2.6857;.675,-1.7428,-2.748;-.314,-2.6393,-1.9902;.9323,-.1751,1.0106;.2832,-.07,.2764;1.5173,.6124,.9576;-3.0878,-.6159,.3659;-3.9137,-.8435,-.0727;-2.7414,-1.459,.7573;-.1787,-3.5887,-.397;.7172,-3.217,-.1925;-.052,-4.5396,-.4767;-2.6391,.942,2.6676;-2.9568,.4695,1.8773;-1.9007,.3845,2.9756;-.5743,-.8764,3.1105;-.032,-1.044,3.887;.0443,-.5731,2.4049;-1.9807,-2.752,1.5367;-1.3348,-3.0802,.8785;-1.4497,-2.2323,2.1675;2.1838,-2.3987,.0505;2.3823,-2.092,-.854;1.8049,-1.5983,.4753;.5373,3.7535,.1145;.2901,3.3935,-.7576;-1.9892,2.3842,1.9889;-.2247,3.528,.6899;-1.8239,3.8915,2.2815; 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 3201 GEPOL Volume 1710.4635 GEPOL Surface-area 1303.4517 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34704606 1463.74212320 -2608.08916926 -4498.28978549 1890.20061623 -0.08929804 -2281.44336452 1137.09631847 2.00637653 74.999772346788 74.999772346788 149.999544693576 -75.168527979901 -6.717847989679 -81.886375969580 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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39 22 23 22 24 22 29 24 34 25 26 25 27 25 35 26 37 28 29 28 30 28 42 30 31 31 32 31 33 31 36 34 35 34 36 37 38 37 39 40 41 40 43 -0.020582822 -1144.218738577943 0.69388 0.05748 0.75137 -0.67778 -0.06674 -0.74452 -0.02531 -0.06839 -0.09370 1.06191 2.69915 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.749,3.2757,1.6054;1.7694,2.6902,.4841;-.6931,-.6536,-1.67;2.4162,-1.2726,-2.5218;3.0593,-1.5275,-3.1902;2.6197,1.3701,-2.1879;2.7428,1.5433,-1.2375;2.5112,-.2925,-2.4096;1.7212,1.7096,-2.361;2.4695,1.99,.5792;3.1193,2.3314,1.2016;-.8579,.0895,-1.0399;-1.7255,-.1019,-.6194;-.0167,2.3223,-2.2276;-.5574,2.5604,-2.987;-.4401,1.5267,-1.826;-.2672,-1.965,-2.6939;.6853,-1.7527,-2.7559;-.3061,-2.6462,-1.9961;.9315,-.1924,.9963;.2816,-.0834,.2629;1.5175,.5955,.9464;-3.0778,-.6033,.3567;-3.9041,-.8364,-.0783;-2.7318,-1.4425,.759;-.1845,-3.5837,-.3988;.7161,-3.2169,-.2002;-.066,-4.5361,-.472;-2.64,.9501,2.666;-2.953,.4787,1.873;-1.8947,.4,2.9717;-.5567,-.8482,3.1137;-.0077,-1.0077,3.8877;.0569,-.5565,2.3975;-1.9669,-2.7232,1.5391;-1.3234,-3.0542,.88;-1.4347,-2.2046,2.1701;2.1802,-2.4088,.033;2.3815,-2.0993,-.8703;1.8031,-1.6085,.4605;.507,3.7104,.1342;.2629,3.3542,-.7409;-2.0165,2.4148,2.0014;-.2639,3.5011,.7048;-1.7911,3.9078,2.3327; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.8855897756 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.072e-02 Time for diagonalization 0.017 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 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.749,3.2757,1.6054;1.7694,2.6902,.4841;-.6931,-.6536,-1.67;2.4162,-1.2726,-2.5218;3.0593,-1.5275,-3.1902;2.6197,1.3701,-2.1879;2.7428,1.5433,-1.2375;2.5112,-.2925,-2.4096;1.7212,1.7096,-2.361;2.4695,1.99,.5792;3.1193,2.3314,1.2016;-.8579,.0895,-1.0399;-1.7255,-.1019,-.6194;-.0167,2.3223,-2.2276;-.5574,2.5604,-2.987;-.4401,1.5267,-1.826;-.2672,-1.965,-2.6939;.6853,-1.7527,-2.7559;-.3061,-2.6462,-1.9961;.9315,-.1924,.9963;.2816,-.0834,.2629;1.5175,.5955,.9464;-3.0778,-.6033,.3567;-3.9041,-.8364,-.0783;-2.7318,-1.4425,.759;-.1845,-3.5837,-.3988;.7161,-3.2169,-.2002;-.066,-4.5361,-.472;-2.64,.9501,2.666;-2.953,.4787,1.873;-1.8947,.4,2.9717;-.5567,-.8482,3.1137;-.0077,-1.0077,3.8877;.0569,-.5565,2.3975;-1.9669,-2.7232,1.5391;-1.3234,-3.0542,.88;-1.4347,-2.2046,2.1701;2.1802,-2.4088,.033;2.3815,-2.0993,-.8703;1.8031,-1.6085,.4605;.507,3.7104,.1342;.2629,3.3542,-.7409;-2.0165,2.4148,2.0014;-.2639,3.5011,.7048;-1.7911,3.9078,2.3327; 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 3195 GEPOL Volume 1709.3161 GEPOL Surface-area 1302.6904 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34748204 1464.88558978 -2609.23307181 -4500.54077061 1891.30769880 -0.08943081 -2281.42880964 1137.08132760 2.00639018 74.999726880932 74.999726880932 149.999453761863 -75.167169413286 -6.718498663806 -81.885668077092 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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22 29 24 34 25 26 25 27 25 35 26 37 28 29 28 30 28 42 30 31 31 32 31 33 31 36 34 35 34 36 37 38 37 39 40 41 40 43 -0.020620604 -1144.218827501050 0.75249 0.05608 0.80858 -0.68931 -0.05956 -0.74887 0.00958 -0.07488 -0.06530 1.10403 2.80621 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.754,3.2843,1.6145;1.7601,2.6821,.4919;-.6923,-.6588,-1.6743;2.4193,-1.2735,-2.5236;3.0648,-1.5274,-3.19;2.6201,1.3699,-2.1858;2.7419,1.5415,-1.2351;2.513,-.2934,-2.41;1.7215,1.7088,-2.36;2.4656,1.9862,.5818;3.1109,2.3273,1.2091;-.8563,.0851,-1.045;-1.7238,-.1036,-.623;-.0173,2.3197,-2.2271;-.5578,2.5606,-2.9857;-.4393,1.5212,-1.8296;-.2646,-1.9687,-2.6987;.6873,-1.7549,-2.7599;-.3051,-2.648,-1.9992;.9328,-.1979,.9916;.2841,-.0902,.2568;1.518,.591,.942;-3.0746,-.5992,.3545;-3.9009,-.8334,-.0796;-2.7308,-1.4362,.7635;-.1856,-3.5817,-.3996;.7174,-3.2181,-.2049;-.0717,-4.5349,-.4703;-2.6409,.9538,2.6661;-2.9508,.483,1.8715;-1.892,.4078,2.9705;-.5531,-.838,3.1139;-.0028,-.9966,3.887;.0597,-.5542,2.3933;-1.9627,-2.7164,1.5408;-1.3209,-3.0493,.8811;-1.4306,-2.1973,2.1711;2.1821,-2.4124,.0288;2.3833,-2.1025,-.8744;1.8047,-1.6127,.4572;.4993,3.7014,.139;.255,3.346,-.7363;-2.0216,2.4213,2.0064;-.274,3.5008,.71;-1.7916,3.9111,2.3423; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1465.0745166399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.066e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.754,3.2843,1.6145;1.7601,2.6821,.4919;-.6923,-.6588,-1.6743;2.4193,-1.2735,-2.5236;3.0648,-1.5274,-3.19;2.6201,1.3699,-2.1858;2.7419,1.5415,-1.2351;2.513,-.2934,-2.41;1.7215,1.7088,-2.36;2.4656,1.9862,.5818;3.1109,2.3273,1.2091;-.8563,.0851,-1.045;-1.7238,-.1036,-.623;-.0173,2.3197,-2.2271;-.5578,2.5606,-2.9857;-.4393,1.5212,-1.8296;-.2646,-1.9687,-2.6987;.6873,-1.7549,-2.7599;-.3051,-2.648,-1.9992;.9328,-.1979,.9916;.2841,-.0902,.2568;1.518,.591,.942;-3.0746,-.5992,.3545;-3.9009,-.8334,-.0796;-2.7308,-1.4362,.7635;-.1856,-3.5817,-.3996;.7174,-3.2181,-.2049;-.0717,-4.5349,-.4703;-2.6409,.9538,2.6661;-2.9508,.483,1.8715;-1.892,.4078,2.9705;-.5531,-.838,3.1139;-.0028,-.9966,3.887;.0597,-.5542,2.3933;-1.9627,-2.7164,1.5408;-1.3209,-3.0493,.8811;-1.4306,-2.1973,2.1711;2.1821,-2.4124,.0288;2.3833,-2.1025,-.8744;1.8047,-1.6127,.4572;.4993,3.7014,.139;.255,3.346,-.7363;-2.0216,2.4213,2.0064;-.274,3.5008,.71;-1.7916,3.9111,2.3423; 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 3194 GEPOL Volume 1708.8766 GEPOL Surface-area 1302.2653 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34755293 1465.07451664 -2609.42206957 -4500.91649170 1891.49442213 -0.08940618 -2281.44422487 1137.09667194 2.00637666 74.999714719341 74.999714719341 149.999429438682 -75.168780407734 -6.718735192541 -81.887515600275 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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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 -0.9250 0.4707 0.4609 -0.9033 0.4664 -0.9353 0.4546 0.4710 0.4549 -0.9043 0.4690 -0.9389 0.4708 -0.9008 0.4685 0.4764 -0.9398 0.4555 0.4509 -0.9395 0.4660 0.4701 -0.9002 0.4696 0.4683 -0.8996 0.4660 0.4672 -0.9403 0.4529 0.4538 -0.9026 0.4674 0.4754 -0.9428 0.4576 0.4520 -0.9483 0.4517 0.4578 -0.9509 0.4545 0.4599 0.4560 0.4559 1.6072 0.8038 0.8168 1.6791 0.7671 1.6117 0.8139 0.8047 0.8153 1.6820 0.7658 1.6522 0.8032 1.6843 0.7664 0.7938 1.6080 0.8154 0.8191 1.6534 0.8075 0.8056 1.6877 0.7649 0.8066 1.6856 0.8102 0.7664 1.6035 0.8152 0.8169 1.6807 0.7672 0.7952 1.6018 0.8152 0.8173 1.5999 0.8188 0.8139 1.5922 0.8145 0.8175 0.8196 0.7758 1.6072 0.8038 0.8168 1.6791 0.7671 1.6117 0.8139 0.8047 0.8153 1.6820 0.7658 1.6522 0.8032 1.6843 0.7664 0.7938 1.6080 0.8154 0.8191 1.6534 0.8075 0.8056 1.6877 0.7649 0.8066 1.6856 0.8102 0.7664 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22 23 22 24 22 29 24 34 25 26 25 27 25 35 26 37 28 29 28 30 28 42 30 31 31 32 31 33 31 36 34 35 34 36 37 38 37 39 40 41 40 43 -0.020625667 -1144.218847244693 0.74530 0.05406 0.79936 -0.69436 -0.06018 -0.75455 0.01550 -0.07416 -0.05866 1.10080 2.79802 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.754,3.2843,1.6145;1.7601,2.6821,.4919;-.6923,-.6588,-1.6743;2.4193,-1.2735,-2.5236;3.0648,-1.5274,-3.19;2.6201,1.3699,-2.1858;2.7419,1.5415,-1.2351;2.513,-.2934,-2.41;1.7215,1.7088,-2.36;2.4656,1.9862,.5818;3.1109,2.3273,1.2091;-.8563,.0851,-1.045;-1.7238,-.1036,-.623;-.0173,2.3197,-2.2271;-.5578,2.5606,-2.9857;-.4393,1.5212,-1.8296;-.2646,-1.9687,-2.6987;.6873,-1.7549,-2.7599;-.3051,-2.648,-1.9992;.9328,-.1979,.9916;.2841,-.0902,.2568;1.518,.591,.942;-3.0746,-.5992,.3545;-3.9009,-.8334,-.0796;-2.7308,-1.4362,.7635;-.1856,-3.5817,-.3996;.7174,-3.2181,-.2049;-.0717,-4.5349,-.4703;-2.6409,.9538,2.6661;-2.9508,.483,1.8715;-1.892,.4078,2.9705;-.5531,-.838,3.1139;-.0028,-.9966,3.887;.0597,-.5542,2.3933;-1.9627,-2.7164,1.5408;-1.3209,-3.0493,.8811;-1.4306,-2.1973,2.1711;2.1821,-2.4124,.0288;2.3833,-2.1025,-.8744;1.8047,-1.6127,.4572;.4993,3.7014,.139;.255,3.346,-.7363;-2.0216,2.4213,2.0064;-.274,3.5008,.71;-1.7916,3.9111,2.3423; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1465.0745166399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.066e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.754,3.2843,1.6145;1.7601,2.6821,.4919;-.6923,-.6588,-1.6743;2.4193,-1.2735,-2.5236;3.0648,-1.5274,-3.19;2.6201,1.3699,-2.1858;2.7419,1.5415,-1.2351;2.513,-.2934,-2.41;1.7215,1.7088,-2.36;2.4656,1.9862,.5818;3.1109,2.3273,1.2091;-.8563,.0851,-1.045;-1.7238,-.1036,-.623;-.0173,2.3197,-2.2271;-.5578,2.5606,-2.9857;-.4393,1.5212,-1.8296;-.2646,-1.9687,-2.6987;.6873,-1.7549,-2.7599;-.3051,-2.648,-1.9992;.9328,-.1979,.9916;.2841,-.0902,.2568;1.518,.591,.942;-3.0746,-.5992,.3545;-3.9009,-.8334,-.0796;-2.7308,-1.4362,.7635;-.1856,-3.5817,-.3996;.7174,-3.2181,-.2049;-.0717,-4.5349,-.4703;-2.6409,.9538,2.6661;-2.9508,.483,1.8715;-1.892,.4078,2.9705;-.5531,-.838,3.1139;-.0028,-.9966,3.887;.0597,-.5542,2.3933;-1.9627,-2.7164,1.5408;-1.3209,-3.0493,.8811;-1.4306,-2.1973,2.1711;2.1821,-2.4124,.0288;2.3833,-2.1025,-.8744;1.8047,-1.6127,.4572;.4993,3.7014,.139;.255,3.346,-.7363;-2.0216,2.4213,2.0064;-.274,3.5008,.71;-1.7916,3.9111,2.3423; 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 3194 GEPOL Volume 1708.8766 GEPOL Surface-area 1302.2653 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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