Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3319,-.3031,2.788;1.9912,-.5785,3.6444;1.7331,.4214,2.5091;-.5519,-1.6415,.691;-2.2171,1.5822,1.0245;-1.2779,.5178,-2.2453;.9708,1.7003,-.8006;.0917,1.6882,-1.2655;.45,1.465,1.8865;-.2026,.7537,1.8615;1.4401,2.4713,-1.1353;.6606,1.6176,.9405;-2.7186,1.0038,.4346;-2.2883,.128,.5281;-1.4932,-1.4764,.4341;-1.9967,-2.208,.8044;-1.4036,1.4506,-1.977;-1.9497,1.3808,-1.1668;1.7972,-.7932,-1.4998;1.6145,.1453,-1.2731;2.6759,-.8069,-1.8912;1.104,-2.0054,.8973;1.448,-1.6436,.0579;1.5282,-1.4633,1.5901;-.9068,-1.2825,-2.3655;-1.2149,-1.4668,-1.4608;.0553,-1.2051,-2.2616; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.3607383824 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 3.206e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.065 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3319,-.3031,2.788;1.9912,-.5785,3.6444;1.7331,.4214,2.5091;-.5519,-1.6415,.691;-2.2171,1.5822,1.0245;-1.2779,.5178,-2.2453;.9708,1.7003,-.8006;.0917,1.6882,-1.2655;.45,1.465,1.8865;-.2026,.7537,1.8615;1.4401,2.4713,-1.1353;.6606,1.6176,.9405;-2.7186,1.0038,.4346;-2.2883,.128,.5281;-1.4932,-1.4764,.4341;-1.9967,-2.208,.8044;-1.4036,1.4506,-1.977;-1.9497,1.3808,-1.1668;1.7972,-.7932,-1.4998;1.6145,.1453,-1.2731;2.6759,-.8069,-1.8912;1.104,-2.0054,.8973;1.448,-1.6436,.0579;1.5282,-1.4633,1.5901;-.9068,-1.2825,-2.3655;-1.2149,-1.4668,-1.4608;.0553,-1.2051,-2.2616; 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 1956 GEPOL Volume 1051.6541 GEPOL Surface-area 839.2151 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59157181 609.36073838 -1295.95231019 -2160.04823355 864.09592336 -0.07886910 -1368.83637933 682.24480752 2.00637127 45.000023861471 45.000023861471 90.000047722942 -45.093893804585 -4.020589092997 -49.114482897583 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3977 -530.2840 -530.2734 -530.1477 -530.1123 -529.9748 -529.9118 -529.8672 -529.8210 -30.6001 -30.3267 -30.2177 -30.1797 -29.9145 -29.8801 -29.7957 -29.5400 -29.4277 -16.3652 -16.1283 -16.0058 -15.9231 -15.8914 -15.7453 -15.6362 -15.6061 -15.5701 -13.2880 -13.1301 -12.6866 -12.5276 -12.4144 -12.1145 -12.0808 -11.7452 -11.4206 -10.2920 -10.1610 -10.1140 -10.0289 -9.9760 -9.8824 -9.8459 -9.8354 -9.7482 2.5018 3.9351 4.3353 4.4122 5.1470 5.5120 6.2510 6.9351 7.2257 7.4477 8.2086 8.4904 8.8944 9.1244 9.3419 9.5012 9.7950 9.9575 21.9279 22.4146 22.8538 22.9324 23.5430 23.9722 24.4025 24.6224 24.9417 25.0230 25.3972 25.5972 25.8670 26.0208 26.1973 26.5121 27.1270 27.4152 27.7534 28.2199 28.4000 28.5724 28.9950 29.4868 29.6962 30.2710 30.6982 30.8540 30.9756 31.7348 32.1388 32.3481 32.5887 32.9749 33.4292 33.7691 34.2465 34.5026 35.0979 35.7033 36.3554 38.1013 38.5288 39.3807 40.2023 46.0490 47.2412 48.0199 48.0992 48.1734 48.2764 48.3686 48.3770 48.4392 48.4681 48.5407 48.6182 48.6686 48.7777 48.8459 48.8996 48.9117 48.9923 49.0728 49.1423 49.2862 49.4010 49.5188 49.6716 49.9493 50.8206 51.3821 52.1623 52.5948 53.2879 53.6826 53.8216 54.3734 55.0833 55.7281 56.4219 67.4207 67.9157 68.5499 68.9741 69.1319 69.5224 69.8483 70.1833 70.7268 73.7127 73.7850 74.0179 74.0920 74.6982 74.8472 75.1397 75.2738 75.4634 686.3893 688.6463 691.0742 692.5769 693.3654 693.9674 695.3438 696.3891 696.6964 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.915466 0.455783 0.456501 0.470508 0.455388 0.446072 -0.898019 0.469879 -0.913499 0.453208 0.472270 0.464040 -0.913742 0.463781 -0.902642 0.467157 -0.941346 0.449423 -0.898800 0.470680 0.469048 -0.946765 0.454664 0.444734 -0.930121 0.448290 0.448973 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9155 0.5442 0.5435 0.5295 0.5446 0.5539 8.8980 0.5301 8.9135 0.5468 0.5277 0.5360 8.9137 0.5362 8.9026 0.5328 8.9413 0.5506 8.8988 0.5293 0.5310 8.9468 0.5453 0.5553 8.9301 0.5517 0.5510 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9155 0.4558 0.4565 0.4705 0.4554 0.4461 -0.8980 0.4699 -0.9135 0.4532 0.4723 0.4640 -0.9137 0.4638 -0.9026 0.4672 -0.9413 0.4494 -0.8988 0.4707 0.4690 -0.9468 0.4547 0.4447 -0.9301 0.4483 0.4490 1.6200 0.7765 0.8169 0.8065 0.7839 0.8278 1.6941 0.8063 1.6320 0.7890 0.7620 0.8087 1.6270 0.8073 1.6780 0.7664 1.6047 0.8242 1.6800 0.7995 0.7658 1.5942 0.8158 0.8316 1.6074 0.8200 0.8168 1.6200 0.7765 0.8169 0.8065 0.7839 0.8278 1.6941 0.8063 1.6320 0.7890 0.7620 0.8087 1.6270 0.8073 1.6780 0.7664 1.6047 0.8242 1.6800 0.7995 0.7658 1.5942 0.8158 0.8316 1.6074 0.8200 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7785 0.6692 0.1436 0.1474 0.6274 0.1744 0.7681 0.6841 0.1450 0.6116 0.7602 0.1364 0.1443 0.1909 0.7624 0.6724 0.6767 0.1451 0.1258 0.7650 0.1134 0.6806 0.6500 0.7632 0.1309 0.1020 0.6849 0.6865 0.7060 0.7155 0 1 0 2 0 23 2 8 3 14 3 21 4 12 5 16 5 24 6 7 6 10 6 11 6 19 7 16 8 9 8 11 12 13 12 17 13 14 14 15 14 25 16 17 18 19 18 20 18 22 18 26 21 22 21 23 24 25 24 26 -0.010804940 -686.523098535991 1.06217 0.15376 1.21593 0.14515 0.13220 0.27735 1.12923 0.02296 1.15219 1.69793 4.31579 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.33,-.3077,2.7851;1.9908,-.5841,3.6417;1.7284,.4159,2.5084;-.5491,-1.6425,.6907;-2.2189,1.5793,1.0243;-1.2766,.5184,-2.243;.9709,1.699,-.8017;.092,1.6881,-1.2666;.4488,1.4698,1.8848;-.2172,.7739,1.8643;1.4415,2.4691,-1.1364;.6606,1.6146,.9384;-2.7179,1.002,.4376;-2.2848,.1292,.5305;-1.4906,-1.4761,.4349;-1.9941,-2.2084,.8038;-1.4044,1.4514,-1.976;-1.9483,1.3809,-1.1644;1.7987,-.7944,-1.5013;1.616,.1433,-1.2719;2.6773,-.8067,-1.8929;1.1054,-2.0049,.8972;1.4495,-1.6449,.0568;1.5284,-1.4598,1.5884;-.907,-1.2816,-2.3639;-1.2135,-1.4665,-1.4588;.0553,-1.2056,-2.2606; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.4641900820 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 3.203e-02 Time for diagonalization 0.009 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 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.33,-.3077,2.7851;1.9908,-.5841,3.6417;1.7284,.4159,2.5084;-.5491,-1.6425,.6907;-2.2189,1.5793,1.0243;-1.2766,.5184,-2.243;.9709,1.699,-.8017;.092,1.6881,-1.2666;.4488,1.4698,1.8848;-.2172,.7739,1.8643;1.4415,2.4691,-1.1364;.6606,1.6146,.9384;-2.7179,1.002,.4376;-2.2848,.1292,.5305;-1.4906,-1.4761,.4349;-1.9941,-2.2084,.8038;-1.4044,1.4514,-1.976;-1.9483,1.3809,-1.1644;1.7987,-.7944,-1.5013;1.616,.1433,-1.2719;2.6773,-.8067,-1.8929;1.1054,-2.0049,.8972;1.4495,-1.6449,.0568;1.5284,-1.4598,1.5884;-.907,-1.2816,-2.3639;-1.2135,-1.4665,-1.4588;.0553,-1.2056,-2.2606; 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 1954 GEPOL Volume 1051.3062 GEPOL Surface-area 838.5300 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59159714 609.46419008 -1296.05578722 -2160.24659471 864.19080749 -0.07898711 -1368.85380311 682.26220597 2.00634564 45.000018488983 45.000018488983 90.000036977966 -45.096179151665 -4.020773250663 -49.116952402328 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3980 -530.2856 -530.2721 -530.1422 -530.0931 -529.9901 -529.9116 -529.8704 -529.8153 -30.6041 -30.3316 -30.2246 -30.1890 -29.9260 -29.8881 -29.8071 -29.5409 -29.4302 -16.3657 -16.1288 -16.0094 -15.9314 -15.9082 -15.7604 -15.6323 -15.6058 -15.5687 -13.2900 -13.1327 -12.6911 -12.5307 -12.4178 -12.1171 -12.0864 -11.7489 -11.4237 -10.2953 -10.1607 -10.1147 -10.0306 -9.9784 -9.8849 -9.8523 -9.8323 -9.7510 2.5072 3.9338 4.3379 4.4164 5.1486 5.5201 6.2754 6.9496 7.2333 7.4691 8.2124 8.5003 8.9005 9.1253 9.3458 9.5127 9.8077 9.9577 21.9426 22.4127 22.8517 22.9349 23.5348 23.9769 24.4057 24.6222 24.9550 25.0287 25.4063 25.6000 25.8687 26.0399 26.2038 26.5237 27.1374 27.4174 27.7561 28.2164 28.4114 28.5706 28.9952 29.4876 29.6968 30.2824 30.7123 30.8552 30.9739 31.7511 32.1406 32.3560 32.5908 32.9707 33.4153 33.7807 34.2264 34.5209 35.1189 35.7125 36.3580 38.1017 38.5239 39.4096 40.1962 46.0591 47.2463 48.0144 48.0976 48.1706 48.2750 48.3677 48.3740 48.4375 48.4621 48.5381 48.6173 48.6677 48.7725 48.8374 48.8996 48.9106 48.9817 49.0715 49.1407 49.2797 49.3984 49.5161 49.6633 49.9491 50.8288 51.3808 52.1743 52.5956 53.2884 53.6809 53.8231 54.3813 55.0811 55.7171 56.4422 67.4756 67.9293 68.6637 68.9792 69.1752 69.5309 69.8522 70.2021 70.7514 73.7295 73.7876 74.0074 74.1282 74.7340 74.8696 75.1569 75.2905 75.4757 686.4104 688.6498 691.0908 692.6034 693.3765 693.9618 695.3665 696.3983 696.7181 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.915141 0.455993 0.456718 0.470301 0.455482 0.446094 -0.898039 0.469875 -0.913860 0.453226 0.472304 0.464066 -0.913778 0.463848 -0.902766 0.467088 -0.941248 0.449425 -0.898837 0.470686 0.469065 -0.947100 0.454563 0.444893 -0.930105 0.448299 0.448948 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9151 0.5440 0.5433 0.5297 0.5445 0.5539 8.8980 0.5301 8.9139 0.5468 0.5277 0.5359 8.9138 0.5362 8.9028 0.5329 8.9412 0.5506 8.8988 0.5293 0.5309 8.9471 0.5454 0.5551 8.9301 0.5517 0.5511 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9151 0.4560 0.4567 0.4703 0.4555 0.4461 -0.8980 0.4699 -0.9139 0.4532 0.4723 0.4641 -0.9138 0.4638 -0.9028 0.4671 -0.9412 0.4494 -0.8988 0.4707 0.4691 -0.9471 0.4546 0.4449 -0.9301 0.4483 0.4489 1.6209 0.7763 0.8166 0.8067 0.7837 0.8278 1.6940 0.8063 1.6311 0.7889 0.7620 0.8087 1.6269 0.8074 1.6778 0.7664 1.6049 0.8242 1.6799 0.7994 0.7658 1.5939 0.8158 0.8316 1.6075 0.8201 0.8167 1.6209 0.7763 0.8166 0.8067 0.7837 0.8278 1.6940 0.8063 1.6311 0.7889 0.7620 0.8087 1.6269 0.8074 1.6778 0.7664 1.6049 0.8242 1.6799 0.7994 0.7658 1.5939 0.8158 0.8316 1.6075 0.8201 0.8167 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7784 0.6694 0.1446 0.1468 0.6272 0.1749 0.7681 0.6840 0.1452 0.6116 0.7602 0.1365 0.1442 0.1909 0.7625 0.6723 0.6769 0.1446 0.1258 0.7651 0.1137 0.6810 0.6501 0.7632 0.1308 0.1020 0.6851 0.6855 0.7058 0.7156 0 1 0 2 0 23 2 8 3 14 3 21 4 12 5 16 5 24 6 7 6 10 6 11 6 19 7 16 8 9 8 11 12 13 12 17 13 14 14 15 14 25 16 17 18 19 18 20 18 22 18 26 21 22 21 23 24 25 24 26 -0.010806571 -686.523133473274 1.05669 0.15642 1.21311 0.14930 0.13329 0.28260 1.13146 0.02480 1.15626 1.69953 4.31987 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3213,-.3137,2.7775;1.9833,-.5904,3.6346;1.7217,.4132,2.5049;-.5432,-1.6415,.6909;-2.2248,1.5793,1.026;-1.2782,.5175,-2.2407;.9736,1.6956,-.8008;.0943,1.686,-1.2645;.4444,1.4812,1.8857;-.2239,.7895,1.8699;1.4451,2.4648,-1.1365;.6554,1.6219,.9387;-2.7182,1.0008,.4388;-2.2843,.1299,.5356;-1.4854,-1.4757,.4364;-1.9877,-2.2092,.8045;-1.4024,1.4513,-1.9738;-1.9482,1.382,-1.1635;1.8024,-.7974,-1.5034;1.6175,.1405,-1.2777;2.6804,-.8087,-1.8962;1.1074,-2.0063,.8949;1.4526,-1.6459,.055;1.5324,-1.4625,1.5868;-.9072,-1.2811,-2.3609;-1.2122,-1.4642,-1.4548;.0552,-1.2052,-2.2582; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.5933345235 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 3.203e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3213,-.3137,2.7775;1.9833,-.5904,3.6346;1.7217,.4132,2.5049;-.5432,-1.6415,.6909;-2.2248,1.5793,1.026;-1.2782,.5175,-2.2407;.9736,1.6956,-.8008;.0943,1.686,-1.2645;.4444,1.4812,1.8857;-.2239,.7895,1.8699;1.4451,2.4648,-1.1365;.6554,1.6219,.9387;-2.7182,1.0008,.4388;-2.2843,.1299,.5356;-1.4854,-1.4757,.4364;-1.9877,-2.2092,.8045;-1.4024,1.4513,-1.9738;-1.9482,1.382,-1.1635;1.8024,-.7974,-1.5034;1.6175,.1405,-1.2777;2.6804,-.8087,-1.8962;1.1074,-2.0063,.8949;1.4526,-1.6459,.055;1.5324,-1.4625,1.5868;-.9072,-1.2811,-2.3609;-1.2122,-1.4642,-1.4548;.0552,-1.2052,-2.2582; 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 1956 GEPOL Volume 1051.0857 GEPOL Surface-area 838.2452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59165512 609.59333452 -1296.18498965 -2160.51607617 864.33108652 -0.07889966 -1368.86089174 682.26923661 2.00633536 45.000015180849 45.000015180849 90.000030361697 -45.097249932832 -4.020920824571 -49.118170757403 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3958 -530.2849 -530.2636 -530.1324 -530.0857 -530.0065 -529.9114 -529.8699 -529.8052 -30.6044 -30.3304 -30.2289 -30.1937 -29.9311 -29.8902 -29.8150 -29.5380 -29.4278 -16.3646 -16.1263 -16.0113 -15.9386 -15.9156 -15.7652 -15.6298 -15.6028 -15.5653 -13.2926 -13.1294 -12.6932 -12.5306 -12.4234 -12.1200 -12.0851 -11.7538 -11.4220 -10.2909 -10.1564 -10.1152 -10.0325 -9.9813 -9.8860 -9.8589 -9.8252 -9.7485 2.5143 3.9338 4.3399 4.4215 5.1501 5.5267 6.2923 6.9609 7.2377 7.4787 8.2118 8.5090 8.8986 9.1198 9.3572 9.5191 9.8233 9.9638 21.9523 22.4116 22.8513 22.9353 23.5284 23.9827 24.4045 24.6094 24.9658 25.0314 25.4186 25.5949 25.8622 26.0557 26.2014 26.5307 27.1399 27.4159 27.7587 28.2027 28.4257 28.5780 28.9960 29.4904 29.7050 30.3000 30.7181 30.8419 30.9934 31.7850 32.1292 32.3703 32.6113 32.9637 33.4090 33.7814 34.2274 34.5300 35.1249 35.7203 36.3602 38.1034 38.5119 39.4069 40.2080 46.0699 47.2487 48.0126 48.1004 48.1720 48.2730 48.3622 48.3744 48.4362 48.4626 48.5366 48.6193 48.6673 48.7688 48.8338 48.8995 48.9118 48.9791 49.0730 49.1433 49.2724 49.3896 49.5136 49.6517 49.9543 50.8279 51.3809 52.1719 52.6031 53.3036 53.6773 53.8103 54.3816 55.0837 55.6901 56.4483 67.4976 67.9453 68.6966 68.9787 69.1792 69.5436 69.8574 70.2250 70.8058 73.7260 73.7989 73.9835 74.1394 74.7598 74.9042 75.1822 75.3161 75.4730 686.4236 688.6480 691.1016 692.6211 693.3876 693.9505 695.3761 696.4052 696.7471 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.914247 0.456433 0.456581 0.470164 0.455654 0.446116 -0.897975 0.469917 -0.913959 0.453273 0.472228 0.463860 -0.913588 0.463738 -0.903045 0.466892 -0.941263 0.449445 -0.898834 0.470637 0.469080 -0.947928 0.454418 0.445456 -0.930189 0.448333 0.448805 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9142 0.5436 0.5434 0.5298 0.5443 0.5539 8.8980 0.5301 8.9140 0.5467 0.5278 0.5361 8.9136 0.5363 8.9030 0.5331 8.9413 0.5506 8.8988 0.5294 0.5309 8.9479 0.5456 0.5545 8.9302 0.5517 0.5512 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9142 0.4564 0.4566 0.4702 0.4557 0.4461 -0.8980 0.4699 -0.9140 0.4533 0.4722 0.4639 -0.9136 0.4637 -0.9030 0.4669 -0.9413 0.4494 -0.8988 0.4706 0.4691 -0.9479 0.4544 0.4455 -0.9302 0.4483 0.4488 1.6227 0.7759 0.8167 0.8070 0.7836 0.8277 1.6941 0.8063 1.6307 0.7888 0.7621 0.8090 1.6272 0.8075 1.6773 0.7666 1.6049 0.8241 1.6798 0.7995 0.7658 1.5932 0.8160 0.8311 1.6075 0.8201 0.8168 1.6227 0.7759 0.8167 0.8070 0.7836 0.8277 1.6941 0.8063 1.6307 0.7888 0.7621 0.8090 1.6272 0.8075 1.6773 0.7666 1.6049 0.8241 1.6798 0.7995 0.7658 1.5932 0.8160 0.8311 1.6075 0.8201 0.8168 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7780 0.6699 0.1462 0.1464 0.6265 0.1759 0.7680 0.6838 0.1454 0.6117 0.7603 0.1366 0.1442 0.1908 0.7626 0.6725 0.6775 0.1443 0.1254 0.7653 0.1144 0.6813 0.6502 0.7632 0.1308 0.1018 0.6851 0.6837 0.7053 0.7158 0 1 0 2 0 23 2 8 3 14 3 21 4 12 5 16 5 24 6 7 6 10 6 11 6 19 7 16 8 9 8 11 12 13 12 17 13 14 14 15 14 25 16 17 18 19 18 20 18 22 18 26 21 22 21 23 24 25 24 26 -0.010805176 -686.523166931072 1.05177 0.16211 1.21388 0.15598 0.13526 0.29123 1.13693 0.03126 1.16819 1.70967 4.34564 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3079,-.3223,2.7664;1.9704,-.601,3.6231;1.7115,.4092,2.4997;-.5328,-1.6436,.6913;-2.2354,1.5823,1.0279;-1.2762,.518,-2.2367;.9767,1.6906,-.8005;.097,1.6826,-1.2635;.4414,1.4981,1.8876;-.2401,.8195,1.8798;1.4496,2.4584,-1.1372;.6523,1.6296,.9394;-2.7225,.9983,.442;-2.2819,.1317,.5407;-1.476,-1.475,.4399;-1.9781,-2.2102,.8049;-1.402,1.4518,-1.9703;-1.9471,1.3812,-1.1598;1.8067,-.8014,-1.5094;1.6231,.1351,-1.2771;2.6846,-.811,-1.9024;1.1127,-2.0099,.8904;1.4577,-1.6503,.0501;1.5358,-1.4625,1.5819;-.9088,-1.2791,-2.3551;-1.2095,-1.4623,-1.4473;.0543,-1.206,-2.2564; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.6638774059 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 3.205e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.033 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3079,-.3223,2.7664;1.9704,-.601,3.6231;1.7115,.4092,2.4997;-.5328,-1.6436,.6913;-2.2354,1.5823,1.0279;-1.2762,.518,-2.2367;.9767,1.6906,-.8005;.097,1.6826,-1.2635;.4414,1.4981,1.8876;-.2401,.8195,1.8798;1.4496,2.4584,-1.1372;.6523,1.6296,.9394;-2.7225,.9983,.442;-2.2819,.1317,.5407;-1.476,-1.475,.4399;-1.9781,-2.2102,.8049;-1.402,1.4518,-1.9703;-1.9471,1.3812,-1.1598;1.8067,-.8014,-1.5094;1.6231,.1351,-1.2771;2.6846,-.811,-1.9024;1.1127,-2.0099,.8904;1.4577,-1.6503,.0501;1.5358,-1.4625,1.5819;-.9088,-1.2791,-2.3551;-1.2095,-1.4623,-1.4473;.0543,-1.206,-2.2564; 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 1955 GEPOL Volume 1050.9132 GEPOL Surface-area 837.7618 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59173390 609.66387741 -1296.25561130 -2160.67058904 864.41497773 -0.07902901 -1368.86277528 682.27104138 2.00633281 45.000013412054 45.000013412054 90.000026824108 -45.097590006787 -4.021031070851 -49.118621077638 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3952 -530.2837 -530.2559 -530.1294 -530.0835 -530.0203 -529.9104 -529.8704 -529.7972 -30.6028 -30.3264 -30.2312 -30.1965 -29.9334 -29.8903 -29.8214 -29.5329 -29.4225 -16.3610 -16.1206 -16.0133 -15.9415 -15.9152 -15.7768 -15.6260 -15.6003 -15.5617 -13.2943 -13.1243 -12.6917 -12.5297 -12.4309 -12.1206 -12.0861 -11.7571 -11.4223 -10.2908 -10.1506 -10.1120 -10.0322 -9.9812 -9.8878 -9.8654 -9.8163 -9.7487 2.5173 3.9246 4.3428 4.4248 5.1443 5.5368 6.3152 6.9662 7.2370 7.4947 8.2170 8.5156 8.8955 9.1128 9.3644 9.5247 9.8478 9.9651 21.9630 22.4062 22.8463 22.9361 23.5164 23.9852 24.4048 24.5923 24.9810 25.0437 25.4244 25.5918 25.8536 26.0721 26.1963 26.5292 27.1408 27.4135 27.7650 28.1868 28.4463 28.5832 28.9915 29.4919 29.7110 30.3300 30.7249 30.8360 31.0073 31.8249 32.1111 32.3779 32.6300 32.9440 33.3950 33.7913 34.1998 34.5494 35.1108 35.7189 36.3577 38.1019 38.4957 39.4381 40.2178 46.0864 47.2546 48.0128 48.1030 48.1757 48.2737 48.3581 48.3747 48.4376 48.4672 48.5371 48.6257 48.6680 48.7698 48.8309 48.8987 48.9110 48.9751 49.0796 49.1442 49.2689 49.3795 49.5111 49.6377 49.9587 50.8286 51.3759 52.1750 52.6028 53.3128 53.6732 53.7926 54.3820 55.0798 55.6519 56.4627 67.5056 67.9629 68.7030 68.9743 69.1695 69.5661 69.8561 70.2464 70.8672 73.7214 73.8068 73.9586 74.1226 74.7661 74.9732 75.1870 75.3357 75.4941 686.4454 688.6407 691.1153 692.6386 693.4051 693.9417 695.3927 696.4138 696.7832 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.913095 0.457008 0.456627 0.469904 0.456113 0.446226 -0.897903 0.469815 -0.914204 0.453472 0.472163 0.463674 -0.913303 0.463615 -0.903530 0.466605 -0.941274 0.449203 -0.898842 0.470547 0.469061 -0.949082 0.454136 0.446340 -0.930394 0.448409 0.448707 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9131 0.5430 0.5434 0.5301 0.5439 0.5538 8.8979 0.5302 8.9142 0.5465 0.5278 0.5363 8.9133 0.5364 8.9035 0.5334 8.9413 0.5508 8.8988 0.5295 0.5309 8.9491 0.5459 0.5537 8.9304 0.5516 0.5513 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9131 0.4570 0.4566 0.4699 0.4561 0.4462 -0.8979 0.4698 -0.9142 0.4535 0.4722 0.4637 -0.9133 0.4636 -0.9035 0.4666 -0.9413 0.4492 -0.8988 0.4705 0.4691 -0.9491 0.4541 0.4463 -0.9304 0.4484 0.4487 1.6252 0.7754 0.8166 0.8074 0.7830 0.8276 1.6941 0.8064 1.6299 0.7884 0.7621 0.8092 1.6275 0.8076 1.6766 0.7668 1.6049 0.8243 1.6797 0.7996 0.7658 1.5923 0.8162 0.8305 1.6074 0.8203 0.8168 1.6252 0.7754 0.8166 0.8074 0.7830 0.8276 1.6941 0.8064 1.6299 0.7884 0.7621 0.8092 1.6275 0.8076 1.6766 0.7668 1.6049 0.8243 1.6797 0.7996 0.7658 1.5923 0.8162 0.8305 1.6074 0.8203 0.8168 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7774 0.6701 0.1489 0.1461 0.6253 0.1776 0.7678 0.6833 0.1458 0.6119 0.7603 0.1365 0.1439 0.1907 0.7627 0.6727 0.6782 0.1439 0.1248 0.7655 0.1156 0.6818 0.6506 0.7632 0.1306 0.1016 0.6855 0.6806 0.7043 0.7161 0 1 0 2 0 23 2 8 3 14 3 21 4 12 5 16 5 24 6 7 6 10 6 11 6 19 7 16 8 9 8 11 12 13 12 17 13 14 14 15 14 25 16 17 18 19 18 20 18 22 18 26 21 22 21 23 24 25 24 26 -0.010801083 -686.523211124768 1.05162 0.16941 1.22103 0.16494 0.13891 0.30385 1.14571 0.04129 1.18700 1.72980 4.39680 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2738,-.3415,2.7401;1.9382,-.628,3.5953;1.6874,.4035,2.4904;-.506,-1.6487,.6909;-2.2719,1.5939,1.0319;-1.2753,.5159,-2.2266;.985,1.6779,-.7983;.103,1.6752,-1.2565;.4407,1.5379,1.8946;-.2796,.8965,1.9092;1.4607,2.4427,-1.1378;.6489,1.6433,.9421;-2.7356,.9914,.4442;-2.2754,.1365,.5546;-1.4522,-1.4719,.4506;-1.9528,-2.2137,.8043;-1.3985,1.4512,-1.9627;-1.9453,1.383,-1.1536;1.819,-.8116,-1.5226;1.6326,.1232,-1.2864;2.6956,-.8161,-1.9188;1.1265,-2.0214,.8784;1.4713,-1.6652,.0367;1.5434,-1.4638,1.5689;-.9126,-1.2764,-2.3399;-1.2019,-1.4545,-1.4264;.0522,-1.2079,-2.2535; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.7261780213 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 3.206e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2738,-.3415,2.7401;1.9382,-.628,3.5953;1.6874,.4035,2.4904;-.506,-1.6487,.6909;-2.2719,1.5939,1.0319;-1.2753,.5159,-2.2266;.985,1.6779,-.7983;.103,1.6752,-1.2565;.4407,1.5379,1.8946;-.2796,.8965,1.9092;1.4607,2.4427,-1.1378;.6489,1.6433,.9421;-2.7356,.9914,.4442;-2.2754,.1365,.5546;-1.4522,-1.4719,.4506;-1.9528,-2.2137,.8043;-1.3985,1.4512,-1.9627;-1.9453,1.383,-1.1536;1.819,-.8116,-1.5226;1.6326,.1232,-1.2864;2.6956,-.8161,-1.9188;1.1265,-2.0214,.8784;1.4713,-1.6652,.0367;1.5434,-1.4638,1.5689;-.9126,-1.2764,-2.3399;-1.2019,-1.4545,-1.4264;.0522,-1.2079,-2.2535; 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 1961 GEPOL Volume 1050.7606 GEPOL Surface-area 836.8135 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59184721 609.72617802 -1296.31802523 -2160.85449187 864.53646664 -0.07925135 -1368.84747939 682.25563218 2.00635570 45.000021985053 45.000021985053 90.000043970106 -45.096167947946 -4.021191176138 -49.117359124084 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3939 -530.2789 -530.2243 -530.1037 -530.0924 -530.0713 -529.9068 -529.8667 -529.7590 -30.5947 -30.3109 -30.2339 -30.1922 -29.9297 -29.8878 -29.8162 -29.5158 -29.4019 -16.3505 -16.1003 -16.0163 -15.9354 -15.8947 -15.8032 -15.6217 -15.5927 -15.5543 -13.2959 -13.1071 -12.6906 -12.5271 -12.4357 -12.1237 -12.0749 -11.7582 -11.4173 -10.2844 -10.1343 -10.1061 -10.0277 -9.9798 -9.8927 -9.8721 -9.7888 -9.7438 2.5182 3.8907 4.3501 4.4310 5.1213 5.5557 6.3590 6.9624 7.2228 7.5374 8.2297 8.5254 8.8812 9.0954 9.3780 9.5369 9.9046 9.9865 21.9788 22.3963 22.8335 22.9321 23.4913 23.9878 24.4068 24.5490 25.0108 25.0866 25.4208 25.5768 25.8123 26.1059 26.1854 26.5189 27.1344 27.4022 27.7733 28.1474 28.4822 28.5957 28.9714 29.5087 29.7146 30.4074 30.7224 30.8211 31.0443 31.8945 32.0825 32.4066 32.6796 32.8851 33.3693 33.8257 34.1240 34.5656 35.0043 35.7080 36.3382 38.0845 38.4570 39.4924 40.2335 46.1217 47.2806 48.0204 48.1071 48.1918 48.2754 48.3523 48.3825 48.4387 48.4855 48.5491 48.6483 48.6707 48.7755 48.8343 48.8822 48.9017 48.9821 49.0978 49.1478 49.2570 49.3543 49.5098 49.6129 49.9710 50.8373 51.3788 52.1832 52.5954 53.3309 53.6572 53.7640 54.3664 55.0628 55.5407 56.4811 67.4853 67.9989 68.6507 68.9570 69.1369 69.6060 69.8478 70.2649 71.0240 73.6888 73.8234 73.9173 74.0331 74.7602 75.0878 75.2614 75.3620 75.6189 686.4955 688.6272 691.1467 692.6735 693.4471 693.9222 695.4452 696.4281 696.8785 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911728 0.458371 0.457239 0.469158 0.457302 0.446406 -0.897685 0.469702 -0.914042 0.453548 0.472015 0.463212 -0.912729 0.463424 -0.904395 0.465837 -0.941329 0.448878 -0.899055 0.470238 0.468939 -0.951253 0.453504 0.448280 -0.930759 0.448527 0.448394 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9117 0.5416 0.5428 0.5308 0.5427 0.5536 8.8977 0.5303 8.9140 0.5465 0.5280 0.5368 8.9127 0.5366 8.9044 0.5342 8.9413 0.5511 8.8991 0.5298 0.5311 8.9513 0.5465 0.5517 8.9308 0.5515 0.5516 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9117 0.4584 0.4572 0.4692 0.4573 0.4464 -0.8977 0.4697 -0.9140 0.4535 0.4720 0.4632 -0.9127 0.4634 -0.9044 0.4658 -0.9413 0.4489 -0.8991 0.4702 0.4689 -0.9513 0.4535 0.4483 -0.9308 0.4485 0.4484 1.6292 0.7741 0.8162 0.8084 0.7814 0.8276 1.6941 0.8065 1.6289 0.7881 0.7622 0.8095 1.6279 0.8076 1.6751 0.7674 1.6048 0.8244 1.6789 0.7999 0.7659 1.5908 0.8167 0.8289 1.6073 0.8208 0.8169 1.6292 0.7741 0.8162 0.8084 0.7814 0.8276 1.6941 0.8065 1.6289 0.7881 0.7622 0.8095 1.6279 0.8076 1.6751 0.7674 1.6048 0.8244 1.6789 0.7999 0.7659 1.5908 0.8167 0.8289 1.6073 0.8208 0.8169 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7760 0.6693 0.1546 0.1464 0.6222 0.1819 0.7676 0.6822 0.1469 0.6122 0.7605 0.1364 0.1435 0.1905 0.7634 0.6729 0.6794 0.1429 0.1232 0.7662 0.1186 0.6830 0.6513 0.7633 0.1301 0.1006 0.6865 0.6736 0.7016 0.7171 0 1 0 2 0 23 2 8 3 14 3 21 4 12 5 16 5 24 6 7 6 10 6 11 6 19 7 16 8 9 8 11 12 13 12 17 13 14 14 15 14 25 16 17 18 19 18 20 18 22 18 26 21 22 21 23 24 25 24 26 -0.010784191 -686.523256689596 1.02595 0.18177 1.20771 0.20371 0.15053 0.35424 1.16201 0.06316 1.22517 1.75645 4.46454 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2804,-.3339,2.7474;1.9422,-.622,3.601;1.6911,.4072,2.4927;-.5101,-1.6483,.6908;-2.2703,1.594,1.0309;-1.2744,.5163,-2.2289;.983,1.68,-.7972;.1023,1.6753,-1.2582;.4434,1.5284,1.8952;-.2653,.8774,1.9028;1.4581,2.4455,-1.1362;.6523,1.6404,.944;-2.7356,.9932,.4416;-2.2773,.1367,.5511;-1.4558,-1.4706,.4503;-1.9573,-2.2121,.8032;-1.399,1.4511,-1.9642;-1.9467,1.3823,-1.1557;1.8161,-.8092,-1.5217;1.631,.1254,-1.2831;2.6929,-.8143,-1.9172;1.1251,-2.0213,.8792;1.4693,-1.6647,.0375;1.5404,-1.4634,1.5697;-.9132,-1.2773,-2.3415;-1.2031,-1.4555,-1.4284;.0515,-1.2089,-2.2557; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.6666020184 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 3.207e-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 0.011 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2804,-.3339,2.7474;1.9422,-.622,3.601;1.6911,.4072,2.4927;-.5101,-1.6483,.6908;-2.2703,1.594,1.0309;-1.2744,.5163,-2.2289;.983,1.68,-.7972;.1023,1.6753,-1.2582;.4434,1.5284,1.8952;-.2653,.8774,1.9028;1.4581,2.4455,-1.1362;.6523,1.6404,.944;-2.7356,.9932,.4416;-2.2773,.1367,.5511;-1.4558,-1.4706,.4503;-1.9573,-2.2121,.8032;-1.399,1.4511,-1.9642;-1.9467,1.3823,-1.1557;1.8161,-.8092,-1.5217;1.631,.1254,-1.2831;2.6929,-.8143,-1.9172;1.1251,-2.0213,.8792;1.4693,-1.6647,.0375;1.5404,-1.4634,1.5697;-.9132,-1.2773,-2.3415;-1.2031,-1.4555,-1.4284;.0515,-1.2089,-2.2557; 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 1961 GEPOL Volume 1050.8034 GEPOL Surface-area 837.2770 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59183479 609.66660202 -1296.25843680 -2160.72448345 864.46604664 -0.07921681 -1368.85861993 682.26678514 2.00633924 45.000018747022 45.000018747022 90.000037494044 -45.097140394494 -4.021178448377 -49.118318842871 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3946 -530.2787 -530.2392 -530.1346 -530.0954 -530.0388 -529.9087 -529.8667 -529.7836 -30.5979 -30.3150 -30.2394 -30.1910 -29.9270 -29.8870 -29.8266 -29.5221 -29.4089 -16.3513 -16.1041 -16.0135 -15.9360 -15.9082 -15.7992 -15.6268 -15.5962 -15.5605 -13.2927 -13.1173 -12.6897 -12.5278 -12.4366 -12.1197 -12.0784 -11.7631 -11.4205 -10.2876 -10.1389 -10.1074 -10.0323 -9.9801 -9.8900 -9.8716 -9.8006 -9.7453 2.5183 3.8997 4.3500 4.4294 5.1263 5.5527 6.3458 6.9543 7.2232 7.5266 8.2362 8.5197 8.8898 9.1022 9.3708 9.5310 9.8894 9.9726 21.9659 22.4027 22.8342 22.9329 23.4988 23.9905 24.4112 24.5609 25.0079 25.0787 25.4150 25.5758 25.8209 26.0883 26.1858 26.5157 27.1332 27.4005 27.7722 28.1595 28.4739 28.5914 28.9710 29.5004 29.7121 30.3925 30.7351 30.8240 31.0397 31.8732 32.0852 32.3950 32.6791 32.8909 33.3763 33.8272 34.1376 34.5535 35.0032 35.7154 36.3406 38.0858 38.4646 39.4881 40.2282 46.1131 47.2765 48.0176 48.1064 48.1797 48.2759 48.3529 48.3827 48.4408 48.4845 48.5451 48.6425 48.6706 48.7682 48.8337 48.8862 48.9041 48.9762 49.0896 49.1444 49.2610 49.3622 49.5104 49.6146 49.9643 50.8286 51.3770 52.1707 52.5861 53.3223 53.6634 53.7697 54.3620 55.0602 55.5718 56.4673 67.5199 67.9935 68.6420 68.9658 69.1661 69.5992 69.8475 70.2558 70.9483 73.7035 73.8270 73.9569 74.0533 74.7665 75.0768 75.2225 75.3432 75.5795 686.4818 688.6297 691.1395 692.6477 693.4414 693.9375 695.4295 696.4234 696.8383 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.912218 0.457791 0.457155 0.469440 0.457285 0.446419 -0.897698 0.469700 -0.914587 0.453928 0.472022 0.463594 -0.912913 0.463560 -0.904399 0.466050 -0.941413 0.448939 -0.899036 0.470224 0.468899 -0.950578 0.453774 0.447780 -0.930763 0.448543 0.448501 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9122 0.5422 0.5428 0.5306 0.5427 0.5536 8.8977 0.5303 8.9146 0.5461 0.5280 0.5364 8.9129 0.5364 8.9044 0.5339 8.9414 0.5511 8.8990 0.5298 0.5311 8.9506 0.5462 0.5522 8.9308 0.5515 0.5515 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9122 0.4578 0.4572 0.4694 0.4573 0.4464 -0.8977 0.4697 -0.9146 0.4539 0.4720 0.4636 -0.9129 0.4636 -0.9044 0.4661 -0.9414 0.4489 -0.8990 0.4702 0.4689 -0.9506 0.4538 0.4478 -0.9308 0.4485 0.4485 1.6278 0.7746 0.8163 0.8081 0.7814 0.8275 1.6942 0.8065 1.6288 0.7877 0.7622 0.8092 1.6278 0.8074 1.6752 0.7672 1.6047 0.8245 1.6789 0.7999 0.7659 1.5914 0.8165 0.8293 1.6072 0.8207 0.8168 1.6278 0.7746 0.8163 0.8081 0.7814 0.8275 1.6942 0.8065 1.6288 0.7877 0.7622 0.8092 1.6278 0.8074 1.6752 0.7672 1.6047 0.8245 1.6789 0.7999 0.7659 1.5914 0.8165 0.8293 1.6072 0.8207 0.8168 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7766 0.6689 0.1532 0.1469 0.6226 0.1811 0.7678 0.6824 0.1467 0.6122 0.7605 0.1365 0.1436 0.1906 0.7630 0.6727 0.6792 0.1432 0.1232 0.7660 0.1182 0.6827 0.6512 0.7633 0.1301 0.1006 0.6863 0.6754 0.7019 0.7170 0 1 0 2 0 23 2 8 3 14 3 21 4 12 5 16 5 24 6 7 6 10 6 11 6 19 7 16 8 9 8 11 12 13 12 17 13 14 14 15 14 25 16 17 18 19 18 20 18 22 18 26 21 22 21 23 24 25 24 26 -0.010786143 -686.523276437082 1.03039 0.17602 1.20641 0.19185 0.14806 0.33991 1.15038 0.05757 1.20795 1.74072 4.42455 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2804,-.3339,2.7474;1.9422,-.622,3.601;1.6911,.4072,2.4927;-.5101,-1.6483,.6908;-2.2703,1.594,1.0309;-1.2744,.5163,-2.2289;.983,1.68,-.7972;.1023,1.6753,-1.2582;.4434,1.5284,1.8952;-.2653,.8774,1.9028;1.4581,2.4455,-1.1362;.6523,1.6404,.944;-2.7356,.9932,.4416;-2.2773,.1367,.5511;-1.4558,-1.4706,.4503;-1.9573,-2.2121,.8032;-1.399,1.4511,-1.9642;-1.9467,1.3823,-1.1557;1.8161,-.8092,-1.5217;1.631,.1254,-1.2831;2.6929,-.8143,-1.9172;1.1251,-2.0213,.8792;1.4693,-1.6647,.0375;1.5404,-1.4634,1.5697;-.9132,-1.2773,-2.3415;-1.2031,-1.4555,-1.4284;.0515,-1.2089,-2.2557; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.6666020184 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 3.207e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2804,-.3339,2.7474;1.9422,-.622,3.601;1.6911,.4072,2.4927;-.5101,-1.6483,.6908;-2.2703,1.594,1.0309;-1.2744,.5163,-2.2289;.983,1.68,-.7972;.1023,1.6753,-1.2582;.4434,1.5284,1.8952;-.2653,.8774,1.9028;1.4581,2.4455,-1.1362;.6523,1.6404,.944;-2.7356,.9932,.4416;-2.2773,.1367,.5511;-1.4558,-1.4706,.4503;-1.9573,-2.2121,.8032;-1.399,1.4511,-1.9642;-1.9467,1.3823,-1.1557;1.8161,-.8092,-1.5217;1.631,.1254,-1.2831;2.6929,-.8143,-1.9172;1.1251,-2.0213,.8792;1.4693,-1.6647,.0375;1.5404,-1.4634,1.5697;-.9132,-1.2773,-2.3415;-1.2031,-1.4555,-1.4284;.0515,-1.2089,-2.2557; 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 1961 GEPOL Volume 1050.8034 GEPOL Surface-area 837.2770 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59178938 609.66660202 -1296.25839140 -2160.72176203 864.46337063 -0.07921587 -1368.85561365 682.26382427 2.00634354 45.000018744824 45.000018744824 90.000037489647 -45.097056025894 -4.021175481024 -49.118231506918 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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