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:3.1453,.5442,1.1424;3.3329,-.2316,.6079;2.7395,1.1808,.5189;-1.9399,.5233,-1.5673;-2.7237,-.8115,-.1061;1.5326,-.353,-.9372;1.8296,2.3464,-.4742;1.7136,1.9789,-1.3526;-.5155,1.7938,.8587;-.7872,2.5111,1.4425;.9604,2.2218,-.0385;-.1239,1.1005,1.453;-2.7963,-1.7164,.2935;-3.1918,-1.5695,1.1584;-2.4843,.713,-.7735;-1.8529,1.1238,-.1512;1.0977,-1.0979,-1.3667;.6201,-1.5495,-.6373;-.815,.1151,-2.8803;-1.2564,-.5996,-3.3498;-.112,-.3312,-2.3565;-.2304,-2.1929,.7435;-.0985,-3.1257,.9398;-1.2043,-2.0715,.5904;.6817,-.0975,2.3068;1.5835,.0739,1.9671;.3863,-.9018,1.8365; 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 602.7208986086 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 3.077e-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 0.008 sec Total time needed 0.018 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:3.1453,.5442,1.1424;3.3329,-.2316,.6079;2.7395,1.1808,.5189;-1.9399,.5233,-1.5673;-2.7237,-.8115,-.1061;1.5326,-.353,-.9372;1.8296,2.3464,-.4742;1.7136,1.9789,-1.3526;-.5155,1.7938,.8587;-.7872,2.5111,1.4425;.9604,2.2218,-.0385;-.1239,1.1005,1.453;-2.7963,-1.7164,.2935;-3.1918,-1.5695,1.1584;-2.4843,.713,-.7735;-1.8529,1.1238,-.1512;1.0977,-1.0979,-1.3667;.6201,-1.5495,-.6373;-.815,.1151,-2.8803;-1.2564,-.5996,-3.3498;-.112,-.3312,-2.3565;-.2304,-2.1929,.7435;-.0985,-3.1257,.9398;-1.2043,-2.0715,.5904;.6817,-.0975,2.3068;1.5835,.0739,1.9671;.3863,-.9018,1.8365; 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 1984 GEPOL Volume 1049.0703 GEPOL Surface-area 849.6863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59003802 602.72089861 -1289.31093663 -2146.76178748 857.45085085 -0.08288262 -1368.88546808 682.29543007 2.00629435 45.000119413172 45.000119413172 90.000238826345 -45.103467857324 -4.021851165750 -49.125319023074 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 -530.3400 -530.3050 -530.1030 -530.0825 -530.0416 -530.0392 -529.9812 -529.8441 -529.7263 -30.5578 -30.3967 -30.1437 -30.1320 -30.0154 -29.8998 -29.6763 -29.4958 -29.3957 -16.2056 -16.1526 -15.9638 -15.9018 -15.8311 -15.7556 -15.7255 -15.6911 -15.6152 -13.3854 -13.1775 -12.8288 -12.3954 -12.3144 -12.1677 -11.9020 -11.6988 -11.4020 -10.2044 -10.1674 -10.0439 -10.0174 -9.9571 -9.9171 -9.8725 -9.7932 -9.6884 2.4536 3.8931 4.3426 4.4999 5.1224 5.2796 6.5717 6.6670 6.8711 7.9031 8.4963 8.6757 8.7327 9.4235 9.5628 9.6646 10.0040 10.1792 22.2514 22.3965 22.8528 23.0380 23.5411 23.7145 24.0060 24.3517 24.8137 24.9198 25.2466 25.5732 25.6657 26.1470 26.6090 26.8876 27.0498 27.4156 27.6539 27.8952 28.1794 28.4506 28.6056 28.8348 29.1788 30.8352 31.0731 31.1218 31.4739 31.7438 32.1705 32.3838 32.6787 33.0657 33.3112 33.4351 33.7390 33.9928 34.7901 35.2122 36.0609 36.8940 38.0890 40.0574 40.3429 46.6373 47.6512 47.9182 48.1291 48.2110 48.3266 48.3491 48.4286 48.4609 48.4739 48.5587 48.6089 48.6170 48.7040 48.7915 48.8046 48.8608 48.9309 48.9727 49.0745 49.1737 49.2781 49.4269 49.5078 49.9030 50.5031 51.0865 51.7680 52.6154 53.2262 53.6228 54.0879 54.5917 54.7455 55.1481 55.6268 67.9462 68.3156 68.7627 69.0568 69.3749 69.7150 69.9898 70.6638 71.0466 73.8779 74.5356 74.6432 74.7365 75.0373 75.1894 75.5597 75.9272 76.5126 687.0874 689.0386 689.4517 693.1946 693.8294 695.2193 695.8225 696.4642 696.7707 -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 -0.913444 0.458550 0.459015 0.449710 0.461768 0.448023 -0.910531 0.461490 -0.898507 0.469045 0.460654 0.468726 -0.919352 0.458949 -0.952384 0.454165 -0.920246 0.464123 -0.917966 0.456732 0.458801 -0.901709 0.470125 0.473652 -0.945209 0.448087 0.457733 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 8.9134 0.5414 0.5410 0.5503 0.5382 0.5520 8.9105 0.5385 8.8985 0.5310 0.5393 0.5313 8.9194 0.5411 8.9524 0.5458 8.9202 0.5359 8.9180 0.5433 0.5412 8.9017 0.5299 0.5263 8.9452 0.5519 0.5423 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 -0.9134 0.4586 0.4590 0.4497 0.4618 0.4480 -0.9105 0.4615 -0.8985 0.4690 0.4607 0.4687 -0.9194 0.4589 -0.9524 0.4542 -0.9202 0.4641 -0.9180 0.4567 0.4588 -0.9017 0.4701 0.4737 -0.9452 0.4481 0.4577 1.6272 0.7767 0.8155 0.8250 0.8158 0.8003 1.6352 0.7735 1.6914 0.7643 0.8119 0.8076 1.6251 0.7735 1.5910 0.8166 1.6201 0.8102 1.6197 0.7753 0.8164 1.6881 0.7640 0.8016 1.6008 0.8259 0.8135 1.6272 0.7767 0.8155 0.8250 0.8158 0.8003 1.6352 0.7735 1.6914 0.7643 0.8119 0.8076 1.6251 0.7735 1.5910 0.8166 1.6201 0.8102 1.6197 0.7753 0.8164 1.6881 0.7640 0.8016 1.6008 0.8259 0.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7717 0.6666 0.1445 0.1468 0.6735 0.1530 0.6342 0.1816 0.7571 0.7701 0.6695 0.7631 0.1413 0.6162 0.1287 0.1880 0.7742 0.1839 0.6877 0.6654 0.1556 0.1434 0.7769 0.6595 0.7614 0.6146 0.1280 0.6813 0.6841 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010498069 -686.524316236706 -0.20578 0.05376 -0.15202 -1.37039 -0.08486 -1.45525 0.26430 0.07048 0.33479 1.50098 3.81518 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:3.1444,.5412,1.1439;3.3312,-.2303,.6006;2.7472,1.1887,.5229;-1.9379,.5202,-1.5664;-2.7245,-.8095,-.1049;1.532,-.3512,-.9356;1.8277,2.351,-.4745;1.7166,1.9691,-1.3506;-.5165,1.796,.8597;-.7874,2.5097,1.4465;.959,2.221,-.039;-.1298,1.0963,1.4498;-2.7978,-1.7152,.2929;-3.1918,-1.5698,1.1587;-2.4838,.7142,-.7745;-1.852,1.1246,-.1522;1.1013,-1.0963,-1.3661;.6211,-1.5472,-.6383;-.8149,.1137,-2.879;-1.2561,-.6009,-3.3481;-.1131,-.3331,-2.3539;-.231,-2.1935,.7406;-.1004,-3.1256,.9409;-1.2055,-2.0704,.5925;.6822,-.0976,2.3046;1.5844,.0725,1.9651;.3862,-.9005,1.8325; 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 602.6840371339 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 3.080e-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 0.008 sec Total time needed 0.018 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:3.1444,.5412,1.1439;3.3312,-.2303,.6006;2.7472,1.1887,.5229;-1.9379,.5202,-1.5664;-2.7245,-.8095,-.1049;1.532,-.3512,-.9356;1.8277,2.351,-.4745;1.7166,1.9691,-1.3506;-.5165,1.796,.8597;-.7874,2.5097,1.4465;.959,2.221,-.039;-.1298,1.0963,1.4498;-2.7978,-1.7152,.2929;-3.1918,-1.5698,1.1587;-2.4838,.7142,-.7745;-1.852,1.1246,-.1522;1.1013,-1.0963,-1.3661;.6211,-1.5472,-.6383;-.8149,.1137,-2.879;-1.2561,-.6009,-3.3481;-.1131,-.3331,-2.3539;-.231,-2.1935,.7406;-.1004,-3.1256,.9409;-1.2055,-2.0704,.5925;.6822,-.0976,2.3046;1.5844,.0725,1.9651;.3862,-.9005,1.8325; 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 1981 GEPOL Volume 1049.3139 GEPOL Surface-area 849.7392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59012003 602.68403713 -1289.27415716 -2146.67385691 857.39969975 -0.08312355 -1368.87686311 682.28674308 2.00630729 45.000118141770 45.000118141770 90.000236283539 -45.102197185648 -4.021734579642 -49.123931765290 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 -530.3333 -530.3039 -530.1172 -530.0824 -530.0601 -530.0397 -529.9815 -529.8406 -529.7263 -30.5568 -30.3937 -30.1474 -30.1289 -30.0116 -29.8907 -29.6810 -29.4928 -29.3947 -16.2053 -16.1440 -15.9603 -15.8980 -15.8298 -15.7559 -15.7195 -15.6828 -15.6107 -13.3879 -13.1742 -12.8285 -12.3918 -12.3198 -12.1712 -11.9042 -11.7005 -11.4074 -10.2037 -10.1674 -10.0445 -10.0204 -9.9567 -9.9163 -9.8734 -9.7881 -9.6892 2.4469 3.8861 4.3447 4.5035 5.1210 5.2679 6.5785 6.6666 6.8753 7.9091 8.4858 8.6776 8.7190 9.4231 9.5401 9.6601 10.0026 10.1733 22.2540 22.3951 22.8485 23.0388 23.5416 23.7171 23.9825 24.3446 24.8228 24.9222 25.2511 25.5777 25.6609 26.1494 26.6159 26.8929 27.0353 27.4122 27.6629 27.9046 28.1843 28.4498 28.6123 28.8532 29.1800 30.8196 31.0455 31.1211 31.4827 31.7318 32.1598 32.3765 32.6823 33.0694 33.2930 33.4472 33.7465 34.0110 34.7767 35.2126 36.0533 36.9048 38.1199 40.0744 40.3047 46.6294 47.6473 47.9212 48.1318 48.2018 48.3285 48.3491 48.4281 48.4584 48.4754 48.5583 48.6071 48.6190 48.7024 48.7909 48.8080 48.8644 48.9321 48.9723 49.0752 49.1723 49.2799 49.4277 49.5090 49.9109 50.4952 51.0828 51.7685 52.6011 53.2218 53.6212 54.0959 54.6153 54.7573 55.1344 55.5916 67.8521 68.3340 68.7625 69.0593 69.3519 69.6651 69.9904 70.6996 71.0670 73.7622 74.4919 74.6284 74.7664 75.0260 75.1805 75.5224 75.9252 76.4993 687.0692 689.0521 689.4538 693.1859 693.7520 695.2211 695.8257 696.4690 696.7695 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 -0.912707 0.458740 0.458497 0.449713 0.461676 0.448077 -0.910568 0.461522 -0.898483 0.469061 0.460484 0.468716 -0.919311 0.458951 -0.952491 0.454081 -0.920199 0.464179 -0.917820 0.456782 0.458822 -0.901700 0.470134 0.473553 -0.945495 0.448161 0.457626 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 8.9127 0.5413 0.5415 0.5503 0.5383 0.5519 8.9106 0.5385 8.8985 0.5309 0.5395 0.5313 8.9193 0.5410 8.9525 0.5459 8.9202 0.5358 8.9178 0.5432 0.5412 8.9017 0.5299 0.5264 8.9455 0.5518 0.5424 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 -0.9127 0.4587 0.4585 0.4497 0.4617 0.4481 -0.9106 0.4615 -0.8985 0.4691 0.4605 0.4687 -0.9193 0.4590 -0.9525 0.4541 -0.9202 0.4642 -0.9178 0.4568 0.4588 -0.9017 0.4701 0.4736 -0.9455 0.4482 0.4576 1.6284 0.7766 0.8158 0.8250 0.8159 0.8003 1.6351 0.7736 1.6913 0.7643 0.8121 0.8077 1.6252 0.7735 1.5908 0.8167 1.6203 0.8101 1.6200 0.7753 0.8163 1.6880 0.7640 0.8017 1.6005 0.8260 0.8135 1.6284 0.7766 0.8158 0.8250 0.8159 0.8003 1.6351 0.7736 1.6913 0.7643 0.8121 0.8077 1.6252 0.7735 1.5908 0.8167 1.6203 0.8101 1.6200 0.7753 0.8163 1.6880 0.7640 0.8017 1.6005 0.8260 0.8135 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7714 0.6674 0.1449 0.1466 0.6732 0.1533 0.6343 0.1816 0.7570 0.7700 0.6697 0.7630 0.1411 0.6163 0.1286 0.1880 0.7742 0.1839 0.6877 0.6656 0.1555 0.1432 0.7769 0.6595 0.7614 0.6148 0.1279 0.6809 0.6841 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010502293 -686.524395058701 -0.20306 0.05722 -0.14584 -1.38477 -0.08500 -1.46977 0.27092 0.07081 0.34173 1.51601 3.85338 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:3.1464,.5427,1.1445;3.3343,-.2312,.6042;2.7426,1.1833,.5202;-1.9365,.5213,-1.5663;-2.7263,-.8104,-.1063;1.5341,-.3517,-.9346;1.8271,2.3541,-.4733;1.7144,1.9708,-1.3497;-.5184,1.7954,.861;-.7907,2.5105,1.4448;.9584,2.2241,-.0372;-.125,1.101,1.4526;-2.8003,-1.7147,.2943;-3.1916,-1.5664,1.1609;-2.4833,.7137,-.7744;-1.8519,1.1247,-.152;1.103,-1.0957,-1.3656;.6242,-1.5471,-.6374;-.8163,.1112,-2.8767;-1.2553,-.6054,-3.3445;-.1117,-.3323,-2.3526;-.2329,-2.1942,.7391;-.1025,-3.1258,.9414;-1.2066,-2.0722,.5857;.6836,-.0991,2.3015;1.5853,.0713,1.9601;.3868,-.9009,1.8283; 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 602.6675333147 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 3.078e-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 0.080 sec Total time needed 0.091 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:3.1464,.5427,1.1445;3.3343,-.2312,.6042;2.7426,1.1833,.5202;-1.9365,.5213,-1.5663;-2.7263,-.8104,-.1063;1.5341,-.3517,-.9346;1.8271,2.3541,-.4733;1.7144,1.9708,-1.3497;-.5184,1.7954,.861;-.7907,2.5105,1.4448;.9584,2.2241,-.0372;-.125,1.101,1.4526;-2.8003,-1.7147,.2943;-3.1916,-1.5664,1.1609;-2.4833,.7137,-.7744;-1.8519,1.1247,-.152;1.103,-1.0957,-1.3656;.6242,-1.5471,-.6374;-.8163,.1112,-2.8767;-1.2553,-.6054,-3.3445;-.1117,-.3323,-2.3526;-.2329,-2.1942,.7391;-.1025,-3.1258,.9414;-1.2066,-2.0722,.5857;.6836,-.0991,2.3015;1.5853,.0713,1.9601;.3868,-.9009,1.8283; 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 1981 GEPOL Volume 1049.3312 GEPOL Surface-area 849.8220 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59008966 602.66753331 -1289.25762298 -2146.63571535 857.37809237 -0.08337791 -1368.87694057 682.28685090 2.00630708 45.000118275427 45.000118275427 90.000236550854 -45.102177416072 -4.021733282707 -49.123910698778 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 -530.3318 -530.3050 -530.1202 -530.0854 -530.0607 -530.0414 -529.9872 -529.8386 -529.7199 -30.5577 -30.3943 -30.1510 -30.1291 -30.0109 -29.8897 -29.6847 -29.4918 -29.3916 -16.2063 -16.1463 -15.9568 -15.8970 -15.8299 -15.7583 -15.7147 -15.6763 -15.6067 -13.3893 -13.1762 -12.8287 -12.3924 -12.3205 -12.1742 -11.9052 -11.7030 -11.4062 -10.2063 -10.1677 -10.0429 -10.0201 -9.9577 -9.9179 -9.8752 -9.7920 -9.6841 2.4448 3.8853 4.3442 4.5052 5.1210 5.2605 6.5853 6.6705 6.8764 7.8907 8.4877 8.6765 8.7211 9.4292 9.5442 9.6610 10.0099 10.1773 22.2522 22.3959 22.8470 23.0342 23.5415 23.7176 23.9820 24.3505 24.8120 24.9176 25.2518 25.5728 25.6594 26.1503 26.6244 26.8944 27.0397 27.4141 27.6602 27.9021 28.1838 28.4578 28.6122 28.8444 29.1836 30.8186 31.0505 31.1299 31.4841 31.7482 32.1600 32.3806 32.6880 33.0697 33.3009 33.4326 33.7383 33.9945 34.7718 35.2207 36.0596 36.9079 38.0927 40.0765 40.3359 46.6242 47.6419 47.9179 48.1320 48.2044 48.3289 48.3479 48.4273 48.4564 48.4739 48.5594 48.6112 48.6154 48.7052 48.7907 48.8064 48.8621 48.9315 48.9740 49.0795 49.1741 49.2793 49.4219 49.5075 49.9125 50.4950 51.0892 51.7767 52.6057 53.2202 53.6221 54.0903 54.6212 54.7680 55.1374 55.6163 67.8552 68.3460 68.7537 69.0422 69.3399 69.6781 70.0020 70.7180 71.1022 73.7334 74.4452 74.6256 74.7469 75.0310 75.1919 75.5637 75.9486 76.4994 687.0664 689.0572 689.4494 693.2024 693.7679 695.2178 695.8266 696.4746 696.7822 -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 -0.912656 0.458709 0.458642 0.449745 0.461656 0.448135 -0.910540 0.461536 -0.898547 0.469022 0.460441 0.468749 -0.919362 0.458969 -0.952720 0.454020 -0.920093 0.464172 -0.917717 0.456860 0.458846 -0.901727 0.470140 0.473525 -0.945540 0.448163 0.457571 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 8.9127 0.5413 0.5414 0.5503 0.5383 0.5519 8.9105 0.5385 8.8985 0.5310 0.5396 0.5313 8.9194 0.5410 8.9527 0.5460 8.9201 0.5358 8.9177 0.5431 0.5412 8.9017 0.5299 0.5265 8.9455 0.5518 0.5424 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 -0.9127 0.4587 0.4586 0.4497 0.4617 0.4481 -0.9105 0.4615 -0.8985 0.4690 0.4604 0.4687 -0.9194 0.4590 -0.9527 0.4540 -0.9201 0.4642 -0.9177 0.4569 0.4588 -0.9017 0.4701 0.4735 -0.9455 0.4482 0.4576 1.6285 0.7766 0.8156 0.8249 0.8159 0.8002 1.6351 0.7736 1.6912 0.7643 0.8121 0.8077 1.6251 0.7735 1.5906 0.8167 1.6204 0.8101 1.6203 0.7752 0.8163 1.6879 0.7640 0.8018 1.6004 0.8259 0.8136 1.6285 0.7766 0.8156 0.8249 0.8159 0.8002 1.6351 0.7736 1.6912 0.7643 0.8121 0.8077 1.6251 0.7735 1.5906 0.8167 1.6204 0.8101 1.6203 0.7752 0.8163 1.6879 0.7640 0.8018 1.6004 0.8259 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7715 0.6673 0.1452 0.1465 0.6729 0.1536 0.6343 0.1817 0.7570 0.7701 0.6699 0.7631 0.1410 0.6162 0.1288 0.1880 0.7742 0.1838 0.6877 0.6658 0.1555 0.1430 0.7768 0.6595 0.7614 0.6149 0.1280 0.6807 0.6842 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010502627 -686.524360507060 -0.19617 0.05922 -0.13695 -1.38440 -0.08475 -1.46915 0.26350 0.06999 0.33349 1.51273 3.84506 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:3.1457,.5408,1.1448;3.3329,-.2299,.5998;2.7461,1.1865,.5232;-1.9361,.5202,-1.5663;-2.7265,-.8082,-.1039;1.5345,-.3513,-.9334;1.828,2.3543,-.4727;1.714,1.9721,-1.3488;-.5184,1.7969,.8606;-.7906,2.5103,1.4467;.9591,2.2258,-.0367;-.128,1.099,1.4501;-2.8005,-1.7138,.2939;-3.1941,-1.5685,1.16;-2.4831,.7145,-.7748;-1.8514,1.1258,-.1529;1.1053,-1.0962,-1.3652;.6247,-1.5474,-.638;-.8155,.1094,-2.875;-1.2559,-.6062,-3.3434;-.1117,-.3358,-2.3513;-.2332,-2.1948,.7376;-.1036,-3.1265,.9399;-1.2074,-2.071,.5894;.6831,-.0991,2.299;1.5853,.0721,1.9591;.3884,-.9021,1.8264; 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 602.7088561331 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 3.079e-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 0.008 sec Total time needed 0.017 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:3.1457,.5408,1.1448;3.3329,-.2299,.5998;2.7461,1.1865,.5232;-1.9361,.5202,-1.5663;-2.7265,-.8082,-.1039;1.5345,-.3513,-.9334;1.828,2.3543,-.4727;1.714,1.9721,-1.3488;-.5184,1.7969,.8606;-.7906,2.5103,1.4467;.9591,2.2258,-.0367;-.128,1.099,1.4501;-2.8005,-1.7138,.2939;-3.1941,-1.5685,1.16;-2.4831,.7145,-.7748;-1.8514,1.1258,-.1529;1.1053,-1.0962,-1.3652;.6247,-1.5474,-.638;-.8155,.1094,-2.875;-1.2559,-.6062,-3.3434;-.1117,-.3358,-2.3513;-.2332,-2.1948,.7376;-.1036,-3.1265,.9399;-1.2074,-2.071,.5894;.6831,-.0991,2.299;1.5853,.0721,1.9591;.3884,-.9021,1.8264; 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 1981 GEPOL Volume 1049.2378 GEPOL Surface-area 849.6670 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59017729 602.70885613 -1289.29903342 -2146.72530415 857.42627072 -0.08320132 -1368.87920590 682.28902861 2.00630400 45.000117741531 45.000117741531 90.000235483061 -45.102221441032 -4.021761516639 -49.123982957671 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 -530.3271 -530.3029 -530.1362 -530.0843 -530.0772 -530.0345 -529.9795 -529.8388 -529.7212 -30.5570 -30.3944 -30.1492 -30.1324 -30.0118 -29.8967 -29.6831 -29.4922 -29.3902 -16.2050 -16.1463 -15.9582 -15.8975 -15.8290 -15.7577 -15.7176 -15.6778 -15.6058 -13.3895 -13.1742 -12.8322 -12.3956 -12.3254 -12.1738 -11.9043 -11.7032 -11.4060 -10.2042 -10.1665 -10.0491 -10.0207 -9.9585 -9.9189 -9.8735 -9.7911 -9.6844 2.4459 3.8856 4.3447 4.5061 5.1207 5.2626 6.5842 6.6697 6.8768 7.8981 8.4841 8.6804 8.7182 9.4273 9.5426 9.6622 10.0124 10.1774 22.2478 22.3945 22.8433 23.0355 23.5406 23.7181 23.9764 24.3472 24.8180 24.9169 25.2518 25.5758 25.6592 26.1511 26.6213 26.8957 27.0370 27.4140 27.6656 27.9034 28.1860 28.4556 28.6134 28.8512 29.1817 30.8138 31.0405 31.1326 31.4896 31.7467 32.1574 32.3813 32.6919 33.0771 33.2967 33.4399 33.7446 34.0023 34.7709 35.2189 36.0486 36.9084 38.1073 40.0797 40.3114 46.6241 47.6425 47.9188 48.1315 48.2041 48.3271 48.3488 48.4258 48.4560 48.4756 48.5581 48.6071 48.6171 48.7020 48.7914 48.8045 48.8636 48.9318 48.9744 49.0791 49.1720 49.2733 49.4245 49.5100 49.9074 50.4971 51.0898 51.7766 52.6043 53.2193 53.6239 54.0983 54.6194 54.7689 55.1318 55.5933 67.8366 68.3424 68.7623 69.0546 69.3438 69.6708 69.9980 70.7314 71.1080 73.7280 74.4481 74.6213 74.7608 75.0311 75.1971 75.5439 75.9531 76.5111 687.0607 689.0610 689.4558 693.1948 693.7366 695.2263 695.8293 696.4794 696.7785 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 -0.912489 0.458866 0.458526 0.449804 0.461679 0.448141 -0.910577 0.461492 -0.898504 0.469056 0.460445 0.468701 -0.919377 0.458905 -0.952860 0.454002 -0.919995 0.464141 -0.917679 0.456854 0.458873 -0.901718 0.470140 0.473506 -0.945696 0.448193 0.457572 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 8.9125 0.5411 0.5415 0.5502 0.5383 0.5519 8.9106 0.5385 8.8985 0.5309 0.5396 0.5313 8.9194 0.5411 8.9529 0.5460 8.9200 0.5359 8.9177 0.5431 0.5411 8.9017 0.5299 0.5265 8.9457 0.5518 0.5424 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 -0.9125 0.4589 0.4585 0.4498 0.4617 0.4481 -0.9106 0.4615 -0.8985 0.4691 0.4604 0.4687 -0.9194 0.4589 -0.9529 0.4540 -0.9200 0.4641 -0.9177 0.4569 0.4589 -0.9017 0.4701 0.4735 -0.9457 0.4482 0.4576 1.6289 0.7765 0.8156 0.8249 0.8159 0.8002 1.6350 0.7736 1.6912 0.7643 0.8121 0.8077 1.6250 0.7735 1.5904 0.8168 1.6206 0.8101 1.6203 0.7752 0.8163 1.6878 0.7640 0.8018 1.6002 0.8259 0.8136 1.6289 0.7765 0.8156 0.8249 0.8159 0.8002 1.6350 0.7736 1.6912 0.7643 0.8121 0.8077 1.6250 0.7735 1.5904 0.8168 1.6206 0.8101 1.6203 0.7752 0.8163 1.6878 0.7640 0.8018 1.6002 0.8259 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.6675 0.1454 0.1463 0.6727 0.1537 0.6343 0.1817 0.7570 0.7701 0.6699 0.7630 0.1410 0.6163 0.1288 0.1880 0.7742 0.1838 0.6877 0.6658 0.1556 0.1429 0.7768 0.6594 0.7614 0.6150 0.1279 0.6805 0.6842 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010503281 -686.524433235651 -0.20233 0.06061 -0.14172 -1.38082 -0.08458 -1.46540 0.26924 0.07034 0.33958 1.51089 3.84039 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:3.1455,.5423,1.1445;3.3338,-.2275,.5988;2.7481,1.1893,.5233;-1.9355,.5196,-1.5655;-2.7281,-.8088,-.1061;1.5357,-.351,-.9335;1.8269,2.3585,-.4721;1.7173,1.9691,-1.3455;-.5186,1.7977,.8611;-.7907,2.5102,1.4486;.9584,2.2251,-.0369;-.1302,1.0974,1.4491;-2.8028,-1.7131,.2945;-3.192,-1.5645,1.162;-2.4832,.7153,-.7747;-1.8513,1.1246,-.1515;1.1069,-1.0964,-1.3655;.6258,-1.5478,-.6388;-.8162,.1073,-2.8736;-1.2554,-.6101,-3.3402;-.111,-.3353,-2.3495;-.2346,-2.195,.7359;-.1047,-3.1263,.94;-1.2087,-2.0719,.5862;.6843,-.0994,2.2973;1.5863,.0684,1.9554;.3848,-.9008,1.8247; 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 602.6713550275 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 3.082e-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 0.022 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:3.1455,.5423,1.1445;3.3338,-.2275,.5988;2.7481,1.1893,.5233;-1.9355,.5196,-1.5655;-2.7281,-.8088,-.1061;1.5357,-.351,-.9335;1.8269,2.3585,-.4721;1.7173,1.9691,-1.3455;-.5186,1.7977,.8611;-.7907,2.5102,1.4486;.9584,2.2251,-.0369;-.1302,1.0974,1.4491;-2.8028,-1.7131,.2945;-3.192,-1.5645,1.162;-2.4832,.7153,-.7747;-1.8513,1.1246,-.1515;1.1069,-1.0964,-1.3655;.6258,-1.5478,-.6388;-.8162,.1073,-2.8736;-1.2554,-.6101,-3.3402;-.111,-.3353,-2.3495;-.2346,-2.195,.7359;-.1047,-3.1263,.94;-1.2087,-2.0719,.5862;.6843,-.0994,2.2973;1.5863,.0684,1.9554;.3848,-.9008,1.8247; 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 1978 GEPOL Volume 1049.3653 GEPOL Surface-area 849.7967 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59008077 602.67135503 -1289.26143579 -2146.63563539 857.37419960 -0.08347718 -1368.87666358 682.28658281 2.00630746 45.000118080255 45.000118080255 90.000236160509 -45.102204572019 -4.021740007647 -49.123944579666 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 -530.3302 -530.3039 -530.1122 -530.0850 -530.0688 -530.0425 -529.9874 -529.8348 -529.7174 -30.5560 -30.3931 -30.1506 -30.1313 -30.0106 -29.8938 -29.6840 -29.4903 -29.3883 -16.2048 -16.1419 -15.9570 -15.8974 -15.8295 -15.7592 -15.7154 -15.6790 -15.6040 -13.3898 -13.1726 -12.8290 -12.3906 -12.3259 -12.1764 -11.9035 -11.7025 -11.4074 -10.2053 -10.1660 -10.0444 -10.0215 -9.9582 -9.9181 -9.8751 -9.7874 -9.6824 2.4427 3.8814 4.3462 4.5055 5.1204 5.2654 6.5899 6.6696 6.8785 7.9065 8.4817 8.6773 8.7189 9.4307 9.5377 9.6590 10.0112 10.1732 22.2526 22.3952 22.8410 23.0377 23.5387 23.7218 23.9799 24.3426 24.8196 24.9184 25.2513 25.5706 25.6612 26.1495 26.6233 26.8951 27.0417 27.4098 27.6642 27.9077 28.1846 28.4578 28.6113 28.8515 29.1817 30.8055 31.0400 31.1327 31.4981 31.7454 32.1549 32.3761 32.6917 33.0738 33.2979 33.4481 33.7446 34.0085 34.7709 35.2196 36.0579 36.9192 38.1074 40.0830 40.3195 46.6253 47.6418 47.9208 48.1326 48.2031 48.3277 48.3470 48.4265 48.4559 48.4775 48.5586 48.6094 48.6165 48.7012 48.7906 48.8056 48.8646 48.9317 48.9755 49.0811 49.1718 49.2785 49.4233 49.5090 49.9127 50.4877 51.0860 51.7766 52.5964 53.2168 53.6238 54.0961 54.6361 54.7703 55.1266 55.5972 67.8345 68.3380 68.7456 69.0458 69.3426 69.6526 69.9917 70.7384 71.1158 73.7092 74.4646 74.6273 74.7646 75.0365 75.1917 75.5320 75.9481 76.4854 687.0651 689.0638 689.4516 693.2022 693.7350 695.2216 695.8295 696.4807 696.7856 -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 -0.912111 0.458876 0.458362 0.449843 0.461600 0.448256 -0.910567 0.461323 -0.898510 0.469106 0.460343 0.468725 -0.919382 0.458953 -0.952965 0.453938 -0.919961 0.464170 -0.917691 0.456921 0.458871 -0.901696 0.470148 0.473473 -0.945829 0.448259 0.457549 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 8.9121 0.5411 0.5416 0.5502 0.5384 0.5517 8.9106 0.5387 8.8985 0.5309 0.5397 0.5313 8.9194 0.5410 8.9530 0.5461 8.9200 0.5358 8.9177 0.5431 0.5411 8.9017 0.5299 0.5265 8.9458 0.5517 0.5425 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 -0.9121 0.4589 0.4584 0.4498 0.4616 0.4483 -0.9106 0.4613 -0.8985 0.4691 0.4603 0.4687 -0.9194 0.4590 -0.9530 0.4539 -0.9200 0.4642 -0.9177 0.4569 0.4589 -0.9017 0.4701 0.4735 -0.9458 0.4483 0.4575 1.6294 0.7764 0.8158 0.8248 0.8160 0.8001 1.6349 0.7737 1.6912 0.7642 0.8122 0.8077 1.6250 0.7735 1.5903 0.8168 1.6207 0.8101 1.6204 0.7752 0.8163 1.6878 0.7640 0.8018 1.6000 0.8259 0.8136 1.6294 0.7764 0.8158 0.8248 0.8160 0.8001 1.6349 0.7737 1.6912 0.7642 0.8122 0.8077 1.6250 0.7735 1.5903 0.8168 1.6207 0.8101 1.6204 0.7752 0.8163 1.6878 0.7640 0.8018 1.6000 0.8259 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.6679 0.1455 0.1462 0.6725 0.1539 0.6344 0.1817 0.7569 0.7702 0.6700 0.7630 0.1410 0.6162 0.1288 0.1880 0.7742 0.1837 0.6877 0.6659 0.1557 0.1428 0.7768 0.6593 0.7614 0.6151 0.1279 0.6803 0.6841 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010504728 -686.524342142639 -0.19480 0.06285 -0.13194 -1.39398 -0.08600 -1.47998 0.27120 0.07103 0.34223 1.52476 3.87563 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:3.1462,.5424,1.1446;3.3347,-.2279,.5998;2.7472,1.1882,.5231;-1.9353,.5192,-1.5655;-2.7281,-.8071,-.104;1.5361,-.3512,-.9334;1.8272,2.358,-.4718;1.7149,1.9703,-1.3456;-.519,1.7973,.8613;-.7919,2.5104,1.4476;.959,2.2273,-.0353;-.1279,1.0993,1.4502;-2.8031,-1.7125,.294;-3.1935,-1.5662,1.1613;-2.4831,.7153,-.7749;-1.8517,1.1262,-.1523;1.1079,-1.0966,-1.3656;.6264,-1.5482,-.6393;-.816,.1062,-2.8727;-1.2555,-.6108,-3.3397;-.111,-.337,-2.3488;-.235,-2.1957,.7347;-.106,-3.1269,.9396;-1.2092,-2.0714,.5867;.6838,-.1006,2.2962;1.5861,.0709,1.9565;.3878,-.9019,1.8214; 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 602.6804665517 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 3.080e-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 0.025 sec Total time needed 0.042 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:3.1462,.5424,1.1446;3.3347,-.2279,.5998;2.7472,1.1882,.5231;-1.9353,.5192,-1.5655;-2.7281,-.8071,-.104;1.5361,-.3512,-.9334;1.8272,2.358,-.4718;1.7149,1.9703,-1.3456;-.519,1.7973,.8613;-.7919,2.5104,1.4476;.959,2.2273,-.0353;-.1279,1.0993,1.4502;-2.8031,-1.7125,.294;-3.1935,-1.5662,1.1613;-2.4831,.7153,-.7749;-1.8517,1.1262,-.1523;1.1079,-1.0966,-1.3656;.6264,-1.5482,-.6393;-.816,.1062,-2.8727;-1.2555,-.6108,-3.3397;-.111,-.337,-2.3488;-.235,-2.1957,.7347;-.106,-3.1269,.9396;-1.2092,-2.0714,.5867;.6838,-.1006,2.2962;1.5861,.0709,1.9565;.3878,-.9019,1.8214; 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 1980 GEPOL Volume 1049.2839 GEPOL Surface-area 849.7289 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59018410 602.68046655 -1289.27065065 -2146.65993184 857.38928119 -0.08339440 -1368.87877251 682.28858842 2.00630466 45.000118655892 45.000118655892 90.000237311784 -45.102162539843 -4.021753357743 -49.123915897586 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 -530.3277 -530.3050 -530.1343 -530.0845 -530.0754 -530.0336 -529.9811 -529.8395 -529.7220 -30.5566 -30.3941 -30.1505 -30.1322 -30.0113 -29.8973 -29.6840 -29.4916 -29.3885 -16.2050 -16.1451 -15.9583 -15.8984 -15.8283 -15.7591 -15.7186 -15.6798 -15.6054 -13.3896 -13.1728 -12.8301 -12.3928 -12.3257 -12.1759 -11.9042 -11.7033 -11.4074 -10.2055 -10.1661 -10.0483 -10.0215 -9.9583 -9.9190 -9.8739 -9.7907 -9.6833 2.4434 3.8833 4.3455 4.5055 5.1206 5.2636 6.5879 6.6703 6.8775 7.9029 8.4805 8.6793 8.7189 9.4315 9.5426 9.6602 10.0138 10.1763 22.2488 22.3932 22.8449 23.0386 23.5402 23.7219 23.9797 24.3461 24.8184 24.9161 25.2514 25.5721 25.6581 26.1472 26.6213 26.8954 27.0397 27.4117 27.6664 27.9066 28.1849 28.4548 28.6110 28.8483 29.1778 30.8054 31.0382 31.1364 31.4913 31.7531 32.1569 32.3816 32.6938 33.0788 33.2976 33.4442 33.7458 34.0003 34.7712 35.2231 36.0515 36.9119 38.1029 40.0850 40.3194 46.6250 47.6401 47.9200 48.1320 48.2050 48.3274 48.3492 48.4267 48.4564 48.4766 48.5588 48.6088 48.6172 48.7021 48.7903 48.8039 48.8620 48.9321 48.9764 49.0804 49.1717 49.2733 49.4240 49.5108 49.9094 50.4897 51.0874 51.7783 52.5995 53.2157 53.6248 54.0969 54.6279 54.7753 55.1283 55.5981 67.8342 68.3383 68.7553 69.0508 69.3392 69.6661 69.9943 70.7438 71.1223 73.7174 74.4543 74.6196 74.7574 75.0368 75.1912 75.5450 75.9609 76.5018 687.0597 689.0667 689.4543 693.1979 693.7335 695.2293 695.8271 696.4836 696.7816 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 -0.912161 0.458882 0.458408 0.449882 0.461617 0.448291 -0.910553 0.461370 -0.898547 0.469076 0.460308 0.468761 -0.919386 0.458886 -0.953053 0.453938 -0.919933 0.464215 -0.917681 0.456897 0.458902 -0.901702 0.470166 0.473448 -0.945873 0.448254 0.457590 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 0.5411 0.5416 0.5501 0.5384 0.5517 8.9106 0.5386 8.8985 0.5309 0.5397 0.5312 8.9194 0.5411 8.9531 0.5461 8.9199 0.5358 8.9177 0.5431 0.5411 8.9017 0.5298 0.5266 8.9459 0.5517 0.5424 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 0.4589 0.4584 0.4499 0.4616 0.4483 -0.9106 0.4614 -0.8985 0.4691 0.4603 0.4688 -0.9194 0.4589 -0.9531 0.4539 -0.9199 0.4642 -0.9177 0.4569 0.4589 -0.9017 0.4702 0.4734 -0.9459 0.4483 0.4576 1.6293 0.7764 0.8157 0.8248 0.8160 0.8001 1.6349 0.7737 1.6912 0.7643 0.8123 0.8076 1.6250 0.7736 1.5902 0.8168 1.6208 0.8100 1.6204 0.7752 0.8163 1.6878 0.7640 0.8019 1.6000 0.8259 0.8136 1.6293 0.7764 0.8157 0.8248 0.8160 0.8001 1.6349 0.7737 1.6912 0.7643 0.8123 0.8076 1.6250 0.7736 1.5902 0.8168 1.6208 0.8100 1.6204 0.7752 0.8163 1.6878 0.7640 0.8019 1.6000 0.8259 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.6678 0.1454 0.1462 0.6724 0.1540 0.6343 0.1818 0.7569 0.7702 0.6701 0.7630 0.1409 0.6162 0.1289 0.1880 0.7743 0.1837 0.6877 0.6659 0.1558 0.1427 0.7768 0.6592 0.7614 0.6151 0.1280 0.6803 0.6840 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010503737 -686.524442160058 -0.19629 0.06343 -0.13285 -1.38546 -0.08562 -1.47108 0.27548 0.07051 0.34599 1.51705 3.85604 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:3.1466,.5417,1.145;3.3359,-.226,.5965;2.7482,1.1905,.526;-1.935,.5193,-1.5653;-2.7292,-.807,-.1045;1.537,-.3516,-.9324;1.8275,2.3594,-.4709;1.715,1.9713,-1.3446;-.5193,1.7981,.8614;-.7925,2.5099,1.4491;.9591,2.2295,-.0344;-.1277,1.0993,1.449;-2.8042,-1.7118,.2947;-3.194,-1.5642,1.1621;-2.483,.7156,-.7747;-1.8518,1.1271,-.1524;1.1097,-1.097,-1.3653;.6274,-1.5489,-.6398;-.8165,.1036,-2.871;-1.2556,-.6142,-3.3371;-.1098,-.3384,-2.3483;-.236,-2.1959,.7334;-.1073,-3.127,.9391;-1.21,-2.0716,.5848;.6838,-.101,2.2938;1.5858,.0694,1.9528;.3868,-.9031,1.8212; 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 602.6831959949 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 3.080e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 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:3.1466,.5417,1.145;3.3359,-.226,.5965;2.7482,1.1905,.526;-1.935,.5193,-1.5653;-2.7292,-.807,-.1045;1.537,-.3516,-.9324;1.8275,2.3594,-.4709;1.715,1.9713,-1.3446;-.5193,1.7981,.8614;-.7925,2.5099,1.4491;.9591,2.2295,-.0344;-.1277,1.0993,1.449;-2.8042,-1.7118,.2947;-3.194,-1.5642,1.1621;-2.483,.7156,-.7747;-1.8518,1.1271,-.1524;1.1097,-1.097,-1.3653;.6274,-1.5489,-.6398;-.8165,.1036,-2.871;-1.2556,-.6142,-3.3371;-.1098,-.3384,-2.3483;-.236,-2.1959,.7334;-.1073,-3.127,.9391;-1.21,-2.0716,.5848;.6838,-.101,2.2938;1.5858,.0694,1.9528;.3868,-.9031,1.8212; 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 1980 GEPOL Volume 1049.2327 GEPOL Surface-area 849.6891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59014305 602.68319599 -1289.27333904 -2146.66774702 857.39440798 -0.08331494 -1368.87837663 682.28823358 2.00630512 45.000117925099 45.000117925099 90.000235850198 -45.102281499871 -4.021767770731 -49.124049270603 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 -530.3304 -530.3030 -530.1150 -530.0867 -530.0737 -530.0412 -529.9877 -529.8355 -529.7150 -30.5565 -30.3934 -30.1524 -30.1315 -30.0107 -29.8938 -29.6854 -29.4902 -29.3869 -16.2050 -16.1450 -15.9577 -15.8983 -15.8296 -15.7610 -15.7168 -15.6771 -15.6035 -13.3906 -13.1739 -12.8307 -12.3905 -12.3249 -12.1770 -11.9028 -11.7027 -11.4059 -10.2055 -10.1657 -10.0448 -10.0223 -9.9577 -9.9181 -9.8755 -9.7898 -9.6805 2.4440 3.8828 4.3466 4.5063 5.1204 5.2650 6.5889 6.6711 6.8768 7.9072 8.4771 8.6802 8.7204 9.4311 9.5407 9.6596 10.0167 10.1771 22.2463 22.3931 22.8450 23.0353 23.5394 23.7226 23.9807 24.3484 24.8165 24.9165 25.2496 25.5683 25.6595 26.1461 26.6231 26.8952 27.0413 27.4112 27.6649 27.9063 28.1846 28.4587 28.6095 28.8493 29.1793 30.8058 31.0348 31.1378 31.4969 31.7536 32.1540 32.3807 32.6964 33.0812 33.2999 33.4498 33.7469 34.0015 34.7697 35.2236 36.0516 36.9130 38.1072 40.0852 40.3093 46.6257 47.6394 47.9195 48.1333 48.2051 48.3304 48.3474 48.4258 48.4564 48.4771 48.5589 48.6094 48.6154 48.7010 48.7902 48.8047 48.8626 48.9307 48.9765 49.0823 49.1730 49.2752 49.4209 49.5102 49.9117 50.4946 51.0875 51.7822 52.5989 53.2161 53.6292 54.0969 54.6301 54.7721 55.1254 55.5916 67.8209 68.3378 68.7506 69.0465 69.3353 69.6628 69.9969 70.7506 71.1318 73.7169 74.4468 74.6231 74.7604 75.0412 75.2018 75.5501 75.9671 76.5021 687.0624 689.0669 689.4528 693.2024 693.7284 695.2239 695.8274 696.4847 696.7849 -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 -0.912021 0.458940 0.458325 0.449910 0.461604 0.448315 -0.910457 0.461318 -0.898623 0.469071 0.460253 0.468748 -0.919441 0.458908 -0.953105 0.453912 -0.919890 0.464231 -0.917685 0.456932 0.458926 -0.901695 0.470154 0.473431 -0.945928 0.448323 0.457542 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 8.9120 0.5411 0.5417 0.5501 0.5384 0.5517 8.9105 0.5387 8.8986 0.5309 0.5397 0.5313 8.9194 0.5411 8.9531 0.5461 8.9199 0.5358 8.9177 0.5431 0.5411 8.9017 0.5298 0.5266 8.9459 0.5517 0.5425 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 -0.9120 0.4589 0.4583 0.4499 0.4616 0.4483 -0.9105 0.4613 -0.8986 0.4691 0.4603 0.4687 -0.9194 0.4589 -0.9531 0.4539 -0.9199 0.4642 -0.9177 0.4569 0.4589 -0.9017 0.4702 0.4734 -0.9459 0.4483 0.4575 1.6295 0.7764 0.8158 0.8248 0.8160 0.8000 1.6349 0.7737 1.6911 0.7643 0.8123 0.8077 1.6249 0.7735 1.5901 0.8169 1.6209 0.8100 1.6204 0.7751 0.8163 1.6878 0.7640 0.8019 1.5999 0.8258 0.8136 1.6295 0.7764 0.8158 0.8248 0.8160 0.8000 1.6349 0.7737 1.6911 0.7643 0.8123 0.8077 1.6249 0.7735 1.5901 0.8169 1.6209 0.8100 1.6204 0.7751 0.8163 1.6878 0.7640 0.8019 1.5999 0.8258 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7712 0.6680 0.1456 0.1461 0.6723 0.1541 0.6343 0.1818 0.7569 0.7702 0.6703 0.7630 0.1409 0.6161 0.1289 0.1880 0.7742 0.1837 0.6877 0.6659 0.1558 0.1426 0.7767 0.6591 0.7614 0.6152 0.1280 0.6801 0.6841 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010503334 -686.524397035365 -0.19560 0.06475 -0.13085 -1.38256 -0.08592 -1.46848 0.27391 0.07003 0.34394 1.51388 3.84798 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:3.1468,.5437,1.1449;3.3371,-.2246,.5977;2.7484,1.1911,.5249;-1.9345,.5182,-1.5646;-2.7303,-.8049,-.1035;1.5378,-.3514,-.9321;1.8273,2.3628,-.4702;1.7165,1.9715,-1.3427;-.5193,1.7991,.862;-.7926,2.5096,1.4512;.9593,2.2309,-.0337;-.1292,1.0982,1.4483;-2.8058,-1.7103,.2945;-3.1945,-1.5637,1.1625;-2.4831,.717,-.7749;-1.8515,1.1271,-.152;1.1121,-1.0975,-1.3655;.6292,-1.5497,-.6406;-.8166,.1006,-2.8693;-1.256,-.6176,-3.3345;-.1096,-.341,-2.3466;-.2371,-2.1966,.7307;-.1092,-3.1275,.938;-1.2113,-2.0712,.5843;.684,-.1021,2.2911;1.5863,.0687,1.951;.3869,-.9035,1.8173; 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 602.6574466273 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 3.081e-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 0.024 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:3.1468,.5437,1.1449;3.3371,-.2246,.5977;2.7484,1.1911,.5249;-1.9345,.5182,-1.5646;-2.7303,-.8049,-.1035;1.5378,-.3514,-.9321;1.8273,2.3628,-.4702;1.7165,1.9715,-1.3427;-.5193,1.7991,.862;-.7926,2.5096,1.4512;.9593,2.2309,-.0337;-.1292,1.0982,1.4483;-2.8058,-1.7103,.2945;-3.1945,-1.5637,1.1625;-2.4831,.717,-.7749;-1.8515,1.1271,-.152;1.1121,-1.0975,-1.3655;.6292,-1.5497,-.6406;-.8166,.1006,-2.8693;-1.256,-.6176,-3.3345;-.1096,-.341,-2.3466;-.2371,-2.1966,.7307;-.1092,-3.1275,.938;-1.2113,-2.0712,.5843;.684,-.1021,2.2911;1.5863,.0687,1.951;.3869,-.9035,1.8173; 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 1978 GEPOL Volume 1049.2979 GEPOL Surface-area 849.8134 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59014190 602.65744663 -1289.24758853 -2146.60966875 857.36208022 -0.08351428 -1368.87822958 682.28808768 2.00630533 45.000118564921 45.000118564921 90.000237129841 -45.102268818979 -4.021763926552 -49.124032745531 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 -530.3249 -530.3057 -530.1269 -530.0845 -530.0795 -530.0330 -529.9817 -529.8362 -529.7181 -30.5562 -30.3933 -30.1517 -30.1326 -30.0107 -29.8967 -29.6848 -29.4904 -29.3863 -16.2050 -16.1433 -15.9578 -15.8992 -15.8277 -15.7607 -15.7186 -15.6797 -15.6035 -13.3907 -13.1716 -12.8292 -12.3896 -12.3267 -12.1775 -11.9031 -11.7035 -11.4073 -10.2061 -10.1647 -10.0468 -10.0219 -9.9583 -9.9192 -9.8741 -9.7896 -9.6809 2.4422 3.8808 4.3476 4.5071 5.1204 5.2633 6.5932 6.6706 6.8768 7.9064 8.4771 8.6802 8.7202 9.4347 9.5409 9.6592 10.0180 10.1762 22.2464 22.3920 22.8437 23.0389 23.5385 23.7265 23.9824 24.3459 24.8192 24.9159 25.2503 25.5686 25.6588 26.1454 26.6227 26.8950 27.0412 27.4112 27.6666 27.9094 28.1847 28.4566 28.6079 28.8480 29.1765 30.7982 31.0338 31.1402 31.4973 31.7544 32.1530 32.3812 32.6958 33.0840 33.2996 33.4495 33.7471 34.0036 34.7689 35.2234 36.0505 36.9178 38.1007 40.0891 40.3171 46.6245 47.6383 47.9212 48.1330 48.2053 48.3285 48.3484 48.4260 48.4568 48.4782 48.5587 48.6096 48.6175 48.7016 48.7893 48.8033 48.8616 48.9319 48.9787 49.0818 49.1713 49.2747 49.4223 49.5116 49.9115 50.4870 51.0858 51.7813 52.5948 53.2127 53.6273 54.0993 54.6360 54.7768 55.1235 55.5957 67.8213 68.3397 68.7513 69.0500 69.3353 69.6604 69.9941 70.7551 71.1368 73.7019 74.4479 74.6159 74.7645 75.0430 75.2059 75.5387 75.9683 76.5017 687.0576 689.0723 689.4555 693.2002 693.7241 695.2326 695.8280 696.4903 696.7871 -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 -0.911937 0.458955 0.458336 0.449958 0.461578 0.448377 -0.910577 0.461315 -0.898600 0.469046 0.460239 0.468733 -0.919407 0.458868 -0.953197 0.453889 -0.919824 0.464262 -0.917668 0.456923 0.458927 -0.901701 0.470175 0.473408 -0.945995 0.448335 0.457579 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 8.9119 0.5410 0.5417 0.5500 0.5384 0.5516 8.9106 0.5387 8.8986 0.5310 0.5398 0.5313 8.9194 0.5411 8.9532 0.5461 8.9198 0.5357 8.9177 0.5431 0.5411 8.9017 0.5298 0.5266 8.9460 0.5517 0.5424 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 -0.9119 0.4590 0.4583 0.4500 0.4616 0.4484 -0.9106 0.4613 -0.8986 0.4690 0.4602 0.4687 -0.9194 0.4589 -0.9532 0.4539 -0.9198 0.4643 -0.9177 0.4569 0.4589 -0.9017 0.4702 0.4734 -0.9460 0.4483 0.4576 1.6297 0.7764 0.8158 0.8247 0.8160 0.7999 1.6347 0.7737 1.6911 0.7643 0.8123 0.8077 1.6249 0.7736 1.5900 0.8169 1.6210 0.8100 1.6205 0.7752 0.8163 1.6877 0.7640 0.8019 1.5998 0.8258 0.8136 1.6297 0.7764 0.8158 0.8247 0.8160 0.7999 1.6347 0.7737 1.6911 0.7643 0.8123 0.8077 1.6249 0.7736 1.5900 0.8169 1.6210 0.8100 1.6205 0.7752 0.8163 1.6877 0.7640 0.8019 1.5998 0.8258 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7712 0.6681 0.1456 0.1460 0.6721 0.1542 0.6343 0.1818 0.7569 0.7703 0.6703 0.7630 0.1409 0.6161 0.1289 0.1881 0.7743 0.1836 0.6877 0.6660 0.1560 0.1425 0.7767 0.6590 0.7614 0.6152 0.1280 0.6801 0.6840 0 1 0 2 0 25 2 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010503414 -686.524401438714 -0.19470 0.06577 -0.12894 -1.39271 -0.08715 -1.47987 0.28140 0.07039 0.35179 1.52656 3.88021 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:3.1468,.5437,1.1449;3.3371,-.2246,.5977;2.7484,1.1911,.5249;-1.9345,.5182,-1.5646;-2.7303,-.8049,-.1035;1.5378,-.3514,-.9321;1.8273,2.3628,-.4702;1.7165,1.9715,-1.3427;-.5193,1.7991,.862;-.7926,2.5096,1.4512;.9593,2.2309,-.0337;-.1292,1.0982,1.4483;-2.8058,-1.7103,.2945;-3.1945,-1.5637,1.1625;-2.4831,.717,-.7749;-1.8515,1.1271,-.152;1.1121,-1.0975,-1.3655;.6292,-1.5497,-.6406;-.8166,.1006,-2.8693;-1.256,-.6176,-3.3345;-.1096,-.341,-2.3466;-.2371,-2.1966,.7307;-.1092,-3.1275,.938;-1.2113,-2.0712,.5843;.684,-.1021,2.2911;1.5863,.0687,1.951;.3869,-.9035,1.8173; 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 602.6574466273 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 3.081e-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 0.009 sec Total time needed 0.019 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:3.1468,.5437,1.1449;3.3371,-.2246,.5977;2.7484,1.1911,.5249;-1.9345,.5182,-1.5646;-2.7303,-.8049,-.1035;1.5378,-.3514,-.9321;1.8273,2.3628,-.4702;1.7165,1.9715,-1.3427;-.5193,1.7991,.862;-.7926,2.5096,1.4512;.9593,2.2309,-.0337;-.1292,1.0982,1.4483;-2.8058,-1.7103,.2945;-3.1945,-1.5637,1.1625;-2.4831,.717,-.7749;-1.8515,1.1271,-.152;1.1121,-1.0975,-1.3655;.6292,-1.5497,-.6406;-.8166,.1006,-2.8693;-1.256,-.6176,-3.3345;-.1096,-.341,-2.3466;-.2371,-2.1966,.7307;-.1092,-3.1275,.938;-1.2113,-2.0712,.5843;.684,-.1021,2.2911;1.5863,.0687,1.951;.3869,-.9035,1.8173; 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 1978 GEPOL Volume 1049.2979 GEPOL Surface-area 849.8134 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59015873 602.65744663 -1289.24760536 -2146.61006336 857.36245800 -0.08349862 -1368.87849051 682.28833178 2.00630500 45.000118537758 45.000118537758 90.000237075516 -45.102252942170 -4.021764040951 -49.124016983121 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 -530.3290 -530.3028 -530.1212 -530.0868 -530.0747 -530.0405 -529.9857 -529.8356 -529.7171 -30.5563 -30.3933 -30.1526 -30.1322 -30.0110 -29.8954 -29.6855 -29.4901 -29.3865 -16.2045 -16.1435 -15.9578 -15.8991 -15.8289 -15.7616 -15.7178 -15.6791 -15.6033 -13.3906 -13.1720 -12.8291 -12.3889 -12.3264 -12.1786 -11.9031 -11.7033 -11.4076 -10.2056 -10.1653 -10.0456 -10.0223 -9.9586 -9.9193 -9.8751 -9.7893 -9.6809 2.4425 3.8809 4.3476 4.5068 5.1202 5.2638 6.5932 6.6705 6.8768 7.9068 8.4770 8.6799 8.7204 9.4349 9.5411 9.6588 10.0178 10.1759 22.2463 22.3918 22.8441 23.0389 23.5385 23.7264 23.9830 24.3460 24.8193 24.9157 25.2501 25.5679 25.6594 26.1452 26.6227 26.8950 27.0418 27.4111 27.6663 27.9092 28.1848 28.4564 28.6080 28.8484 29.1763 30.7988 31.0343 31.1398 31.4974 31.7540 32.1526 32.3805 32.6956 33.0836 33.2994 33.4498 33.7472 34.0036 34.7694 35.2231 36.0502 36.9179 38.1009 40.0889 40.3174 46.6251 47.6379 47.9207 48.1329 48.2050 48.3289 48.3479 48.4261 48.4565 48.4782 48.5591 48.6099 48.6174 48.7016 48.7891 48.8037 48.8618 48.9316 48.9778 49.0820 49.1717 49.2756 49.4215 49.5111 49.9121 50.4877 51.0852 51.7808 52.5947 53.2127 53.6274 54.0987 54.6365 54.7767 55.1231 55.5966 67.8222 68.3392 68.7508 69.0495 69.3353 69.6601 69.9943 70.7555 71.1368 73.7030 74.4490 74.6159 74.7643 75.0424 75.2055 75.5381 75.9682 76.5016 687.0591 689.0711 689.4534 693.2003 693.7269 695.2293 695.8287 696.4893 696.7870 -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 -0.911884 0.458960 0.458289 0.449977 0.461572 0.448398 -0.910520 0.461290 -0.898632 0.469042 0.460205 0.468772 -0.919449 0.458885 -0.953200 0.453874 -0.919826 0.464296 -0.917707 0.456927 0.458950 -0.901684 0.470168 0.473405 -0.946029 0.448338 0.457581 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 8.9119 0.5410 0.5417 0.5500 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