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:.7054,-1.9204,-1.2555;1.3258,-1.3155,-.7731;1.2554,-2.5709,-1.7025;-.0076,.884,-2.3168;-1.8254,-1.2672,.3088;1.777,.0193,.8425;1.2342,2.016,-1.5106;1.7012,2.7114,-1.9841;-.6436,2.9849,.2121;-.2629,2.9446,1.0942;.6218,2.4622,-.8845;-1.224,2.1966,.1589;-1.5089,-2.1844,.378;-.7479,-2.2124,-.2349;-.6716,.1893,-2.4816;-.2191,-.629,-2.1992;2.2586,-.1347,.0026;2.0401,.6429,-.5426;-2.0641,.6234,-.1825;-1.6373,.4525,-1.0571;-2.9935,.7662,-.385;-.1191,-2.1884,2.6764;.659,-2.7204,2.4795;-.6559,-2.225,1.8462;.7719,.3427,2.2565;.4671,-.5587,2.4796;.0289,.7316,1.8093; 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 610.1305042385 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 3.279e-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 0.010 sec Total time needed 0.020 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:.7054,-1.9204,-1.2555;1.3258,-1.3155,-.7731;1.2554,-2.5709,-1.7025;-.0076,.884,-2.3168;-1.8254,-1.2672,.3088;1.777,.0193,.8425;1.2342,2.016,-1.5106;1.7012,2.7114,-1.9841;-.6436,2.9849,.2121;-.2629,2.9446,1.0942;.6218,2.4622,-.8845;-1.224,2.1966,.1589;-1.5089,-2.1844,.378;-.7479,-2.2124,-.2349;-.6716,.1893,-2.4816;-.2191,-.629,-2.1992;2.2586,-.1347,.0026;2.0401,.6429,-.5426;-2.0641,.6234,-.1825;-1.6373,.4525,-1.0571;-2.9935,.7662,-.385;-.1191,-2.1884,2.6764;.659,-2.7204,2.4795;-.6559,-2.225,1.8462;.7719,.3427,2.2565;.4671,-.5587,2.4796;.0289,.7316,1.8093; 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 1970 GEPOL Volume 1049.1612 GEPOL Surface-area 836.8715 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59193361 610.13050424 -1296.72243785 -2161.71501226 864.99257442 -0.07480522 -1368.88790234 682.29596873 2.00629634 45.000126540296 45.000126540296 90.000253080592 -45.101313228297 -4.021807756038 -49.123120984335 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 -530.3533 -530.2824 -530.2323 -530.2052 -529.9702 -529.9667 -529.9475 -529.9056 -529.8033 -30.5696 -30.3527 -30.2474 -30.1974 -29.9858 -29.9428 -29.7045 -29.5318 -29.4483 -16.2716 -16.1213 -16.0564 -15.9098 -15.8403 -15.7688 -15.7054 -15.6608 -15.6129 -13.4098 -12.9732 -12.8744 -12.4737 -12.3847 -12.0851 -12.0103 -11.8891 -11.3665 -10.1806 -10.1706 -10.1295 -10.0971 -9.9454 -9.9079 -9.8773 -9.7913 -9.7511 2.5094 3.9687 4.2106 4.4939 4.9738 6.1041 6.3965 6.4674 7.1860 7.8793 8.4289 8.6868 8.8157 9.1974 9.2743 9.4162 9.8016 9.9850 22.0582 22.4111 22.5738 23.2344 23.4463 23.8115 24.0995 24.4753 24.8376 25.0513 25.1730 25.5507 25.9732 26.2331 26.4135 26.8542 27.1666 27.5248 27.6425 28.3230 28.4532 28.5533 28.9949 29.3372 29.9215 30.1583 30.4806 31.0973 31.3280 31.7412 32.2754 32.5084 32.9220 33.1137 33.3172 33.5482 33.8610 34.5362 35.4178 35.7770 37.2574 37.8502 38.5299 38.8806 40.0310 46.2143 47.5445 47.9621 48.1795 48.2600 48.3464 48.3718 48.4148 48.5031 48.5296 48.5857 48.6104 48.7156 48.7691 48.8008 48.8651 48.8937 48.9896 49.0111 49.0879 49.2252 49.3323 49.4017 49.5847 50.1934 50.7840 51.3352 51.7653 53.2434 53.4855 53.6309 54.0013 54.2571 55.1362 55.3081 55.6970 67.8214 68.5441 68.5994 68.7690 69.3279 69.4953 69.7233 69.8614 70.9607 73.2787 73.8902 74.3531 74.4749 74.8073 75.0195 75.3685 75.6304 75.7945 686.3552 689.1470 690.7398 692.4871 694.0772 694.3758 695.7300 696.0782 696.4191 -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 -0.904220 0.465747 0.468188 0.451482 0.449379 0.450877 -0.897548 0.469220 -0.908228 0.465239 0.465571 0.463616 -0.934470 0.458615 -0.936641 0.453474 -0.946768 0.451950 -0.895534 0.462335 0.467590 -0.920137 0.455509 0.458698 -0.919712 0.456938 0.448830 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 8.9042 0.5343 0.5318 0.5485 0.5506 0.5491 8.8975 0.5308 8.9082 0.5348 0.5344 0.5364 8.9345 0.5414 8.9366 0.5465 8.9468 0.5480 8.8955 0.5377 0.5324 8.9201 0.5445 0.5413 8.9197 0.5431 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 -0.9042 0.4657 0.4682 0.4515 0.4494 0.4509 -0.8975 0.4692 -0.9082 0.4652 0.4656 0.4636 -0.9345 0.4586 -0.9366 0.4535 -0.9468 0.4520 -0.8955 0.4623 0.4676 -0.9201 0.4555 0.4587 -0.9197 0.4569 0.4488 1.6766 0.8109 0.7663 0.8179 0.8167 0.8248 1.6828 0.7654 1.6396 0.7696 0.8076 0.8073 1.6114 0.8126 1.6087 0.8164 1.5961 0.8174 1.6867 0.8132 0.7659 1.6200 0.7767 0.8182 1.6174 0.8214 0.7937 1.6766 0.8109 0.7663 0.8179 0.8167 0.8248 1.6828 0.7654 1.6396 0.7696 0.8076 0.8073 1.6114 0.8126 1.6087 0.8164 1.5961 0.8174 1.6867 0.8132 0.7659 1.6200 0.7767 0.8182 1.6174 0.8214 0.7937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6245 0.7634 0.1261 0.1229 0.1816 0.1205 0.6976 0.7112 0.1060 0.6694 0.1566 0.7628 0.6465 0.1180 0.7666 0.1578 0.6729 0.1329 0.6839 0.1699 0.6932 0.1726 0.6983 0.6363 0.7658 0.7774 0.6468 0.1630 0.6594 0.7652 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010785366 -686.523213698430 0.31394 -0.07352 0.24042 0.71192 0.22086 0.93278 -1.04174 -0.12817 -1.16991 1.51544 3.85195 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:.7021,-1.9185,-1.2562;1.3246,-1.3127,-.7784;1.2499,-2.5729,-1.7004;-.0067,.8852,-2.3163;-1.8085,-1.2615,.3117;1.7826,.0141,.8368;1.2346,2.0167,-1.5092;1.6946,2.7201,-1.977;-.6511,2.9862,.2095;-.2701,2.9579,1.0927;.6174,2.4557,-.8814;-1.2153,2.187,.1593;-1.5088,-2.1836,.3806;-.7422,-2.2191,-.2246;-.6697,.1905,-2.4836;-.2161,-.6255,-2.1997;2.2629,-.1375,-.0062;2.0416,.643,-.5458;-2.0657,.6159,-.1866;-1.6325,.4655,-1.0621;-2.9943,.7687,-.39;-.1207,-2.1945,2.685;.6559,-2.7243,2.479;-.6664,-2.2288,1.8615;.777,.3372,2.2551;.4601,-.5664,2.4757;.0305,.7423,1.8054; 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 609.8483992408 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 3.277e-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 0.013 sec Total time needed 0.028 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:.7021,-1.9185,-1.2562;1.3246,-1.3127,-.7784;1.2499,-2.5729,-1.7004;-.0067,.8852,-2.3163;-1.8085,-1.2615,.3117;1.7826,.0141,.8368;1.2346,2.0167,-1.5092;1.6946,2.7201,-1.977;-.6511,2.9862,.2095;-.2701,2.9579,1.0927;.6174,2.4557,-.8814;-1.2153,2.187,.1593;-1.5088,-2.1836,.3806;-.7422,-2.2191,-.2246;-.6697,.1905,-2.4836;-.2161,-.6255,-2.1997;2.2629,-.1375,-.0062;2.0416,.643,-.5458;-2.0657,.6159,-.1866;-1.6325,.4655,-1.0621;-2.9943,.7687,-.39;-.1207,-2.1945,2.685;.6559,-2.7243,2.479;-.6664,-2.2288,1.8615;.777,.3372,2.2551;.4601,-.5664,2.4757;.0305,.7423,1.8054; 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 1966 GEPOL Volume 1049.6062 GEPOL Surface-area 836.9016 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59229785 609.84839924 -1296.44069709 -2161.13712190 864.69642481 -0.07535994 -1368.85723542 682.26493757 2.00634264 45.000133715830 45.000133715830 90.000267431661 -45.097256990877 -4.021515719446 -49.118772710323 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 -530.3531 -530.2880 -530.2292 -530.2136 -529.9838 -529.9821 -529.9333 -529.9082 -529.8088 -30.5681 -30.3379 -30.2402 -30.1742 -29.9580 -29.9481 -29.7103 -29.5222 -29.4397 -16.2755 -16.1215 -16.0553 -15.8779 -15.7888 -15.7713 -15.6948 -15.6473 -15.6126 -13.4152 -12.9695 -12.8602 -12.4722 -12.3875 -12.0819 -12.0047 -11.8996 -11.3722 -10.1809 -10.1711 -10.1266 -10.1055 -9.9384 -9.9031 -9.8789 -9.7858 -9.7492 2.4905 3.9587 4.2029 4.4924 4.9690 6.0774 6.4097 6.4724 7.1511 7.8755 8.3981 8.7077 8.7935 9.1995 9.2670 9.4242 9.8126 9.9418 22.0611 22.4249 22.5605 23.2186 23.4481 23.8153 24.0909 24.4912 24.8169 25.0351 25.1771 25.5407 25.9796 26.2262 26.4235 26.8665 27.1859 27.5174 27.6559 28.3161 28.4409 28.5458 28.9985 29.3538 29.9388 30.1518 30.4866 31.1069 31.2965 31.7511 32.2663 32.5019 32.8887 33.1110 33.3195 33.5281 33.8641 34.5179 35.3937 35.7720 37.1771 37.8349 38.5852 38.8435 40.0757 46.1987 47.5391 47.9797 48.1954 48.2524 48.3394 48.3734 48.4115 48.4976 48.5256 48.5886 48.6033 48.7129 48.7819 48.8229 48.8738 48.8984 48.9878 49.0069 49.0929 49.2239 49.3317 49.4031 49.5837 50.1872 50.7763 51.3182 51.8451 53.2503 53.4842 53.6368 54.0416 54.2609 55.1278 55.3227 55.6989 67.8106 68.4955 68.5392 68.7399 69.3264 69.4890 69.7078 69.8609 70.9133 73.3583 73.9539 74.2563 74.4488 74.7808 74.9168 75.3492 75.4931 75.6989 686.3465 689.0968 690.7710 692.5046 694.1326 694.3817 695.6742 696.1020 696.4373 -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 -0.904180 0.465876 0.468056 0.451569 0.449255 0.450497 -0.897492 0.469282 -0.907978 0.465409 0.465274 0.463729 -0.935411 0.457959 -0.936546 0.453426 -0.946406 0.452119 -0.895662 0.462536 0.467691 -0.919284 0.455950 0.458910 -0.919628 0.456556 0.448496 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 8.9042 0.5341 0.5319 0.5484 0.5507 0.5495 8.8975 0.5307 8.9080 0.5346 0.5347 0.5363 8.9354 0.5420 8.9365 0.5466 8.9464 0.5479 8.8957 0.5375 0.5323 8.9193 0.5441 0.5411 8.9196 0.5434 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 -0.9042 0.4659 0.4681 0.4516 0.4493 0.4505 -0.8975 0.4693 -0.9080 0.4654 0.4653 0.4637 -0.9354 0.4580 -0.9365 0.4534 -0.9464 0.4521 -0.8957 0.4625 0.4677 -0.9193 0.4559 0.4589 -0.9196 0.4566 0.4485 1.6768 0.8109 0.7664 0.8177 0.8172 0.8250 1.6829 0.7653 1.6400 0.7695 0.8079 0.8072 1.6101 0.8133 1.6090 0.8167 1.5967 0.8171 1.6866 0.8129 0.7659 1.6216 0.7763 0.8180 1.6172 0.8211 0.7941 1.6768 0.8109 0.7664 0.8177 0.8172 0.8250 1.6829 0.7653 1.6400 0.7695 0.8079 0.8072 1.6101 0.8133 1.6090 0.8167 1.5967 0.8171 1.6866 0.8129 0.7659 1.6216 0.7763 0.8180 1.6172 0.8211 0.7941 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6238 0.7636 0.1264 0.1235 0.1821 0.1206 0.6975 0.7103 0.1074 0.6696 0.1567 0.7628 0.6465 0.1180 0.7666 0.1581 0.6728 0.1326 0.6846 0.1689 0.6931 0.1732 0.6981 0.6355 0.7657 0.7770 0.6477 0.1637 0.6582 0.7654 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010784066 -686.523507779218 0.31990 -0.06858 0.25133 0.75214 0.22152 0.97366 -1.02399 -0.12417 -1.14817 1.52625 3.87943 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:.6983,-1.9163,-1.2583;1.3234,-1.3117,-.7823;1.2435,-2.5753,-1.6989;-.0014,.8887,-2.318;-1.8011,-1.2552,.3124;1.7874,.0095,.8297;1.2358,2.0191,-1.5055;1.6896,2.7288,-1.97;-.6552,2.9871,.208;-.2799,2.9662,1.0941;.6147,2.4535,-.8779;-1.2182,2.188,.1592;-1.5087,-2.1794,.3855;-.7412,-2.2205,-.2181;-.667,.1965,-2.486;-.215,-.6205,-2.2024;2.2668,-.141,-.0146;2.0445,.6419,-.5506;-2.0632,.6138,-.1913;-1.6294,.4515,-1.064;-2.9915,.7693,-.3953;-.1243,-2.1954,2.6941;.6522,-2.7258,2.49;-.6701,-2.2346,1.8721;.7822,.3306,2.2506;.4572,-.5731,2.4701;.0362,.745,1.802; 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 609.7767607379 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 3.271e-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 0.018 sec Total time needed 0.028 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:.6983,-1.9163,-1.2583;1.3234,-1.3117,-.7823;1.2435,-2.5753,-1.6989;-.0014,.8887,-2.318;-1.8011,-1.2552,.3124;1.7874,.0095,.8297;1.2358,2.0191,-1.5055;1.6896,2.7288,-1.97;-.6552,2.9871,.208;-.2799,2.9662,1.0941;.6147,2.4535,-.8779;-1.2182,2.188,.1592;-1.5087,-2.1794,.3855;-.7412,-2.2205,-.2181;-.667,.1965,-2.486;-.215,-.6205,-2.2024;2.2668,-.141,-.0146;2.0445,.6419,-.5506;-2.0632,.6138,-.1913;-1.6294,.4515,-1.064;-2.9915,.7693,-.3953;-.1243,-2.1954,2.6941;.6522,-2.7258,2.49;-.6701,-2.2346,1.8721;.7822,.3306,2.2506;.4572,-.5731,2.4701;.0362,.745,1.802; 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 1969 GEPOL Volume 1049.5114 GEPOL Surface-area 836.6664 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59240629 609.77676074 -1296.36916703 -2161.00547378 864.63630675 -0.07537373 -1368.85188330 682.25947701 2.00635085 45.000135367466 45.000135367466 90.000270734932 -45.096446815495 -4.021525604132 -49.117972419628 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 -530.3499 -530.2892 -530.2242 -530.2153 -529.9950 -529.9907 -529.9263 -529.9089 -529.8125 -30.5687 -30.3352 -30.2392 -30.1696 -29.9541 -29.9406 -29.7128 -29.5198 -29.4343 -16.2690 -16.1196 -16.0539 -15.8847 -15.7904 -15.7510 -15.6887 -15.6395 -15.6062 -13.4201 -12.9722 -12.8571 -12.4743 -12.3881 -12.0805 -12.0011 -11.9036 -11.3726 -10.1811 -10.1730 -10.1232 -10.1062 -9.9418 -9.9012 -9.8765 -9.7828 -9.7485 2.4885 3.9572 4.2022 4.4943 4.9668 6.0630 6.4153 6.4779 7.1450 7.8812 8.3957 8.7121 8.7915 9.2021 9.2577 9.4371 9.8265 9.9291 22.0596 22.4143 22.5486 23.2023 23.4454 23.8281 24.0919 24.5043 24.8083 25.0261 25.1869 25.5328 25.9835 26.2223 26.4299 26.8739 27.1960 27.4993 27.6600 28.3028 28.4296 28.5521 29.0054 29.3705 29.9601 30.1635 30.4940 31.1007 31.2886 31.7482 32.2723 32.5009 32.8820 33.1258 33.3061 33.5063 33.8550 34.5276 35.4157 35.7526 37.1455 37.8139 38.6002 38.8393 40.0919 46.1862 47.5403 47.9840 48.1987 48.2430 48.3363 48.3700 48.4112 48.4941 48.5228 48.5871 48.5995 48.7093 48.7774 48.8306 48.8772 48.9043 48.9831 49.0058 49.0907 49.2363 49.3290 49.4008 49.5802 50.1804 50.7715 51.3169 51.8890 53.2434 53.4795 53.6415 54.0549 54.2477 55.1182 55.3320 55.6969 67.8112 68.4697 68.5133 68.7504 69.3494 69.4929 69.7048 69.8710 70.9016 73.3431 73.9457 74.3324 74.4809 74.7269 74.8987 75.3381 75.4458 75.7109 686.3462 689.0758 690.7846 692.5082 694.1437 694.4082 695.6592 696.1170 696.4467 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 -0.904247 0.465900 0.467882 0.451509 0.449159 0.450458 -0.897516 0.469227 -0.907914 0.465542 0.465209 0.463916 -0.935862 0.457565 -0.936387 0.453497 -0.946203 0.452261 -0.895973 0.462696 0.467745 -0.918597 0.456208 0.459149 -0.920116 0.456506 0.448387 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 8.9042 0.5341 0.5321 0.5485 0.5508 0.5495 8.8975 0.5308 8.9079 0.5345 0.5348 0.5361 8.9359 0.5424 8.9364 0.5465 8.9462 0.5477 8.8960 0.5373 0.5323 8.9186 0.5438 0.5409 8.9201 0.5435 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 -0.9042 0.4659 0.4679 0.4515 0.4492 0.4505 -0.8975 0.4692 -0.9079 0.4655 0.4652 0.4639 -0.9359 0.4576 -0.9364 0.4535 -0.9462 0.4523 -0.8960 0.4627 0.4677 -0.9186 0.4562 0.4591 -0.9201 0.4565 0.4484 1.6767 0.8108 0.7665 0.8178 0.8175 0.8249 1.6830 0.7653 1.6402 0.7694 0.8079 0.8070 1.6094 0.8136 1.6094 0.8166 1.5972 0.8169 1.6863 0.8128 0.7659 1.6228 0.7761 0.8178 1.6165 0.8210 0.7942 1.6767 0.8108 0.7665 0.8178 0.8175 0.8249 1.6830 0.7653 1.6402 0.7694 0.8079 0.8070 1.6094 0.8136 1.6094 0.8166 1.5972 0.8169 1.6863 0.8128 0.7659 1.6228 0.7761 0.8178 1.6165 0.8210 0.7942 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6234 0.7637 0.1265 0.1237 0.1826 0.1207 0.6975 0.7097 0.1082 0.6697 0.1567 0.7630 0.6463 0.1179 0.7666 0.1584 0.6729 0.1323 0.6851 0.1681 0.6929 0.1737 0.6981 0.6347 0.7656 0.7768 0.6484 0.1644 0.6572 0.7655 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010781475 -686.523556194549 0.30921 -0.06802 0.24119 0.74548 0.22202 0.96749 -1.00953 -0.12059 -1.13013 1.50712 3.83079 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:.6955,-1.9159,-1.2596;1.323,-1.3117,-.7857;1.2384,-2.5773,-1.6992;.0015,.8915,-2.3191;-1.8003,-1.2526,.3148;1.7912,.0056,.823;1.235,2.022,-1.501;1.6865,2.7346,-1.9634;-.6609,2.9871,.2083;-.2882,2.9686,1.0954;.6123,2.4551,-.8739;-1.2222,2.1872,.1585;-1.5077,-2.1766,.3909;-.7413,-2.2181,-.2139;-.6632,.199,-2.4893;-.2109,-.6177,-2.2049;2.2701,-.1443,-.0218;2.0473,.6399,-.5559;-2.0601,.6067,-.1961;-1.6259,.4596,-1.0718;-2.9886,.7652,-.3967;-.1273,-2.193,2.7038;.647,-2.7274,2.5018;-.6731,-2.2343,1.8825;.7862,.3259,2.2449;.4613,-.578,2.4666;.0401,.7398,1.7963; 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 609.7710376835 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 3.266e-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 0.011 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:.6955,-1.9159,-1.2596;1.323,-1.3117,-.7857;1.2384,-2.5773,-1.6992;.0015,.8915,-2.3191;-1.8003,-1.2526,.3148;1.7912,.0056,.823;1.235,2.022,-1.501;1.6865,2.7346,-1.9634;-.6609,2.9871,.2083;-.2882,2.9686,1.0954;.6123,2.4551,-.8739;-1.2222,2.1872,.1585;-1.5077,-2.1766,.3909;-.7413,-2.2181,-.2139;-.6632,.199,-2.4893;-.2109,-.6177,-2.2049;2.2701,-.1443,-.0218;2.0473,.6399,-.5559;-2.0601,.6067,-.1961;-1.6259,.4596,-1.0718;-2.9886,.7652,-.3967;-.1273,-2.193,2.7038;.647,-2.7274,2.5018;-.6731,-2.2343,1.8825;.7862,.3259,2.2449;.4613,-.578,2.4666;.0401,.7398,1.7963; 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 1967 GEPOL Volume 1049.3235 GEPOL Surface-area 836.4544 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59245800 609.77103768 -1296.36349568 -2161.00551453 864.64201885 -0.07532007 -1368.85388531 682.26142732 2.00634805 45.000137142178 45.000137142178 90.000274284356 -45.096605384473 -4.021599983824 -49.118205368297 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 -530.3465 -530.2901 -530.2213 -530.2176 -530.0002 -529.9969 -529.9147 -529.9108 -529.8177 -30.5694 -30.3356 -30.2385 -30.1725 -29.9561 -29.9370 -29.7143 -29.5196 -29.4346 -16.2658 -16.1184 -16.0482 -15.8833 -15.7941 -15.7500 -15.6846 -15.6376 -15.6055 -13.4247 -12.9785 -12.8513 -12.4789 -12.3889 -12.0826 -12.0028 -11.9061 -11.3726 -10.1799 -10.1717 -10.1204 -10.1076 -9.9432 -9.9016 -9.8786 -9.7798 -9.7501 2.4904 3.9617 4.2023 4.4982 4.9671 6.0532 6.4277 6.4779 7.1460 7.8780 8.3993 8.7207 8.7888 9.2025 9.2497 9.4417 9.8299 9.9265 22.0542 22.4013 22.5457 23.1966 23.4506 23.8186 24.0957 24.5103 24.8075 25.0238 25.1850 25.5324 25.9814 26.2177 26.4351 26.8819 27.2012 27.4935 27.6641 28.2941 28.4221 28.5542 29.0122 29.3832 29.9714 30.1617 30.5051 31.1191 31.2970 31.7564 32.2724 32.4915 32.8773 33.1083 33.3077 33.4973 33.8663 34.5293 35.4153 35.7485 37.1428 37.8137 38.5889 38.8429 40.0796 46.1865 47.5423 47.9939 48.1980 48.2407 48.3322 48.3666 48.4108 48.4894 48.5193 48.5854 48.5946 48.7102 48.7752 48.8297 48.8831 48.9028 48.9833 49.0042 49.0896 49.2312 49.3265 49.3997 49.5774 50.1759 50.7681 51.3256 51.8995 53.2309 53.4751 53.6402 54.0710 54.2338 55.1105 55.3269 55.6934 67.8056 68.4719 68.5093 68.7531 69.3726 69.4988 69.7144 69.8823 70.8937 73.3480 74.0124 74.2947 74.4577 74.7313 74.9164 75.3311 75.4418 75.7077 686.3458 689.0686 690.7887 692.5106 694.1508 694.4214 695.6580 696.1204 696.4576 -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 -0.904296 0.465988 0.467777 0.451638 0.449270 0.450562 -0.897467 0.469148 -0.907646 0.465626 0.465153 0.463807 -0.936529 0.457189 -0.936312 0.453455 -0.946031 0.452398 -0.895960 0.462784 0.467694 -0.918155 0.456406 0.459259 -0.920586 0.456510 0.448319 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 8.9043 0.5340 0.5322 0.5484 0.5507 0.5494 8.8975 0.5309 8.9076 0.5344 0.5348 0.5362 8.9365 0.5428 8.9363 0.5465 8.9460 0.5476 8.8960 0.5372 0.5323 8.9182 0.5436 0.5407 8.9206 0.5435 0.5517 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 -0.9043 0.4660 0.4678 0.4516 0.4493 0.4506 -0.8975 0.4691 -0.9076 0.4656 0.4652 0.4638 -0.9365 0.4572 -0.9363 0.4535 -0.9460 0.4524 -0.8960 0.4628 0.4677 -0.9182 0.4564 0.4593 -0.9206 0.4565 0.4483 1.6767 0.8107 0.7666 0.8176 0.8175 0.8247 1.6831 0.7654 1.6405 0.7693 0.8080 0.8070 1.6085 0.8140 1.6096 0.8167 1.5977 0.8168 1.6866 0.8127 0.7659 1.6237 0.7759 0.8177 1.6157 0.8210 0.7942 1.6767 0.8107 0.7666 0.8176 0.8175 0.8247 1.6831 0.7654 1.6405 0.7693 0.8080 0.8070 1.6085 0.8140 1.6096 0.8167 1.5977 0.8168 1.6866 0.8127 0.7659 1.6237 0.7759 0.8177 1.6157 0.8210 0.7942 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6229 0.7638 0.1265 0.1240 0.1829 0.1207 0.6974 0.7089 0.1091 0.6697 0.1565 0.7631 0.6464 0.1178 0.7666 0.1584 0.6733 0.1320 0.6856 0.1675 0.6927 0.1742 0.6981 0.6342 0.7655 0.7767 0.6488 0.1650 0.6565 0.7656 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010779576 -686.523556390397 0.30201 -0.06649 0.23552 0.75586 0.22307 0.97892 -1.00385 -0.11875 -1.12260 1.50797 3.83297 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:.6906,-1.9156,-1.263;1.3218,-1.3125,-.7918;1.2302,-2.5802,-1.7017;.0062,.8967,-2.3194;-1.7973,-1.2463,.3198;1.7976,-.0025,.813;1.2339,2.0279,-1.4934;1.6822,2.7441,-1.9534;-.6694,2.9877,.2104;-.3002,2.969,1.0986;.609,2.4585,-.8667;-1.2277,2.1859,.1566;-1.5078,-2.1716,.3988;-.7407,-2.2155,-.205;-.6575,.2039,-2.4934;-.2049,-.6136,-2.2113;2.2748,-.1496,-.033;2.0512,.6374,-.5628;-2.0578,.6018,-.2035;-1.6206,.4562,-1.0784;-2.986,.7585,-.4053;-.132,-2.1891,2.7177;.6398,-2.7285,2.5187;-.6771,-2.2313,1.8964;.7939,.3177,2.2351;.4634,-.5826,2.4634;.0499,.7345,1.7882; 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 609.7139268663 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 3.259e-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 0.010 sec Total time needed 0.020 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:.6906,-1.9156,-1.263;1.3218,-1.3125,-.7918;1.2302,-2.5802,-1.7017;.0062,.8967,-2.3194;-1.7973,-1.2463,.3198;1.7976,-.0025,.813;1.2339,2.0279,-1.4934;1.6822,2.7441,-1.9534;-.6694,2.9877,.2104;-.3002,2.969,1.0986;.609,2.4585,-.8667;-1.2277,2.1859,.1566;-1.5078,-2.1716,.3988;-.7407,-2.2155,-.205;-.6575,.2039,-2.4934;-.2049,-.6136,-2.2113;2.2748,-.1496,-.033;2.0512,.6374,-.5628;-2.0578,.6018,-.2035;-1.6206,.4562,-1.0784;-2.986,.7585,-.4053;-.132,-2.1891,2.7177;.6398,-2.7285,2.5187;-.6771,-2.2313,1.8964;.7939,.3177,2.2351;.4634,-.5826,2.4634;.0499,.7345,1.7882; 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 1964 GEPOL Volume 1049.0162 GEPOL Surface-area 836.0794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59256597 609.71392687 -1296.30649284 -2160.89425931 864.58776647 -0.07526374 -1368.85600626 682.26344029 2.00634524 45.000139062249 45.000139062249 90.000278124497 -45.096850666845 -4.021693824537 -49.118544491382 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 -530.3472 -530.2904 -530.2185 -530.2163 -530.0036 -529.9930 -529.9130 -529.9076 -529.8213 -30.5702 -30.3355 -30.2393 -30.1760 -29.9566 -29.9347 -29.7152 -29.5194 -29.4352 -16.2615 -16.1163 -16.0439 -15.8843 -15.7975 -15.7528 -15.6789 -15.6373 -15.6052 -13.4279 -12.9825 -12.8516 -12.4810 -12.3895 -12.0857 -12.0003 -11.9093 -11.3730 -10.1793 -10.1725 -10.1164 -10.1071 -9.9450 -9.9021 -9.8788 -9.7773 -9.7506 2.4933 3.9657 4.2024 4.5029 4.9661 6.0484 6.4385 6.4764 7.1569 7.8820 8.4068 8.7220 8.7930 9.2006 9.2379 9.4470 9.8348 9.9286 22.0497 22.3908 22.5422 23.1893 23.4525 23.8211 24.0995 24.5173 24.8153 25.0225 25.1849 25.5308 25.9805 26.2173 26.4377 26.8909 27.2067 27.4728 27.6625 28.2841 28.4136 28.5533 29.0209 29.4023 29.9894 30.1641 30.5190 31.1326 31.2954 31.7526 32.2846 32.4874 32.8683 33.1062 33.3021 33.4759 33.8809 34.5323 35.4302 35.7494 37.1389 37.8010 38.5953 38.8437 40.0852 46.1804 47.5467 47.9993 48.1967 48.2354 48.3297 48.3622 48.4101 48.4868 48.5184 48.5775 48.5895 48.7089 48.7701 48.8280 48.8881 48.9018 48.9796 49.0028 49.0887 49.2348 49.3266 49.3968 49.5739 50.1672 50.7622 51.3357 51.9091 53.2209 53.4712 53.6442 54.0739 54.2259 55.1005 55.3245 55.6890 67.8174 68.4873 68.5046 68.7644 69.3786 69.5016 69.7232 69.8945 70.8927 73.3476 74.0444 74.3019 74.4616 74.7420 74.9145 75.3010 75.4551 75.7180 686.3451 689.0652 690.7955 692.5114 694.1618 694.4403 695.6513 696.1368 696.4678 -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 -0.904316 0.466063 0.467605 0.451711 0.449414 0.450804 -0.897415 0.469032 -0.907575 0.465686 0.465041 0.463765 -0.937051 0.456675 -0.936222 0.453496 -0.945833 0.452514 -0.896187 0.462901 0.467755 -0.917646 0.456623 0.459325 -0.920847 0.456434 0.448248 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 8.9043 0.5339 0.5324 0.5483 0.5506 0.5492 8.8974 0.5310 8.9076 0.5343 0.5350 0.5362 8.9371 0.5433 8.9362 0.5465 8.9458 0.5475 8.8962 0.5371 0.5322 8.9176 0.5434 0.5407 8.9208 0.5436 0.5518 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 -0.9043 0.4661 0.4676 0.4517 0.4494 0.4508 -0.8974 0.4690 -0.9076 0.4657 0.4650 0.4638 -0.9371 0.4567 -0.9362 0.4535 -0.9458 0.4525 -0.8962 0.4629 0.4678 -0.9176 0.4566 0.4593 -0.9208 0.4564 0.4482 1.6768 0.8105 0.7668 0.8175 0.8176 0.8244 1.6831 0.7654 1.6406 0.7692 0.8081 0.8071 1.6078 0.8145 1.6099 0.8167 1.5982 0.8166 1.6866 0.8127 0.7659 1.6247 0.7757 0.8176 1.6152 0.8212 0.7942 1.6768 0.8105 0.7668 0.8175 0.8176 0.8244 1.6831 0.7654 1.6406 0.7692 0.8081 0.8071 1.6078 0.8145 1.6099 0.8167 1.5982 0.8166 1.6866 0.8127 0.7659 1.6247 0.7757 0.8176 1.6152 0.8212 0.7942 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6224 0.7640 0.1264 0.1245 0.1833 0.1207 0.6972 0.7081 0.1101 0.6696 0.1564 0.7632 0.6466 0.1173 0.7666 0.1585 0.6734 0.1319 0.6862 0.1668 0.6923 0.1750 0.6983 0.6334 0.7654 0.7765 0.6494 0.1657 0.6559 0.7658 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010776462 -686.523616394793 0.29908 -0.06590 0.23318 0.75050 0.22338 0.97388 -0.99246 -0.11572 -1.10819 1.49362 3.79647 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:.6811,-1.9159,-1.2713;1.3197,-1.3151,-.806;1.2144,-2.5868,-1.7086;.0202,.905,-2.3199;-1.7965,-1.2364,.3262;1.81,-.0166,.7957;1.2338,2.0408,-1.478;1.6769,2.7629,-1.934;-.686,2.9835,.2161;-.3239,2.9664,1.1074;.6018,2.4645,-.8536;-1.2388,2.1782,.1575;-1.5059,-2.1612,.4153;-.7418,-2.2107,-.1916;-.6445,.215,-2.5022;-.1987,-.6065,-2.2194;2.2823,-.1602,-.0535;2.0586,.6314,-.5764;-2.0546,.5918,-.2191;-1.6144,.4514,-1.094;-2.9829,.7452,-.422;-.1421,-2.1775,2.7432;.6235,-2.7305,2.5565;-.6826,-2.2238,1.9191;.811,.3076,2.2173;.4762,-.5872,2.457;.0686,.7257,1.7726; 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 609.6090834002 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 3.249e-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 0.007 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:.6811,-1.9159,-1.2713;1.3197,-1.3151,-.806;1.2144,-2.5868,-1.7086;.0202,.905,-2.3199;-1.7965,-1.2364,.3262;1.81,-.0166,.7957;1.2338,2.0408,-1.478;1.6769,2.7629,-1.934;-.686,2.9835,.2161;-.3239,2.9664,1.1074;.6018,2.4645,-.8536;-1.2388,2.1782,.1575;-1.5059,-2.1612,.4153;-.7418,-2.2107,-.1916;-.6445,.215,-2.5022;-.1987,-.6065,-2.2194;2.2823,-.1602,-.0535;2.0586,.6314,-.5764;-2.0546,.5918,-.2191;-1.6144,.4514,-1.094;-2.9829,.7452,-.422;-.1421,-2.1775,2.7432;.6235,-2.7305,2.5565;-.6826,-2.2238,1.9191;.811,.3076,2.2173;.4762,-.5872,2.457;.0686,.7257,1.7726; 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 1962 GEPOL Volume 1048.5837 GEPOL Surface-area 835.3623 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59267089 609.60908340 -1296.20175429 -2160.70453710 864.50278281 -0.07506982 -1368.85810649 682.26543560 2.00634245 45.000141313860 45.000141313860 90.000282627721 -45.097187487085 -4.021846589960 -49.119034077045 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 -530.3462 -530.2863 -530.2185 -530.2163 -530.0121 -529.9787 -529.9169 -529.8988 -529.8252 -30.5697 -30.3340 -30.2384 -30.1790 -29.9540 -29.9324 -29.7149 -29.5176 -29.4357 -16.2542 -16.1145 -16.0362 -15.8829 -15.8000 -15.7620 -15.6766 -15.6368 -15.6065 -13.4321 -12.9901 -12.8512 -12.4831 -12.3873 -12.0888 -11.9955 -11.9080 -11.3708 -10.1770 -10.1712 -10.1109 -10.1049 -9.9457 -9.9023 -9.8792 -9.7743 -9.7511 2.4998 3.9723 4.2034 4.5077 4.9620 6.0377 6.4545 6.4741 7.1713 7.8888 8.4230 8.7190 8.7986 9.2023 9.2286 9.4567 9.8397 9.9395 22.0410 22.3699 22.5413 23.1796 23.4545 23.8182 24.1079 24.5255 24.8301 25.0217 25.1836 25.5249 25.9827 26.2113 26.4491 26.9007 27.2093 27.4381 27.6560 28.2559 28.4094 28.5524 29.0337 29.4196 30.0096 30.1714 30.5474 31.1589 31.2955 31.7484 32.2980 32.4797 32.8675 33.1052 33.2965 33.4446 33.8834 34.5371 35.4389 35.7100 37.1406 37.7857 38.5864 38.8597 40.0835 46.1684 47.5529 48.0057 48.1971 48.2296 48.3288 48.3626 48.4120 48.4850 48.5236 48.5640 48.5875 48.7075 48.7593 48.8252 48.8919 48.8970 48.9753 49.0013 49.0823 49.2418 49.3242 49.3930 49.5728 50.1558 50.7636 51.3692 51.9218 53.2035 53.4690 53.6592 54.0812 54.2192 55.0978 55.3127 55.6797 67.8269 68.4649 68.5304 68.7818 69.3934 69.5172 69.7370 69.9122 70.8862 73.3339 74.0712 74.3330 74.4804 74.7912 74.8947 75.2852 75.4857 75.7387 686.3441 689.0655 690.7967 692.5202 694.1747 694.4567 695.6559 696.1611 696.4789 -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 -0.904498 0.466170 0.467390 0.451752 0.449919 0.451286 -0.897562 0.468792 -0.907588 0.465718 0.464896 0.463857 -0.937875 0.455974 -0.936300 0.453672 -0.945542 0.452653 -0.896207 0.463094 0.467869 -0.917517 0.456845 0.459535 -0.920897 0.456288 0.448276 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 8.9045 0.5338 0.5326 0.5482 0.5501 0.5487 8.8976 0.5312 8.9076 0.5343 0.5351 0.5361 8.9379 0.5440 8.9363 0.5463 8.9455 0.5473 8.8962 0.5369 0.5321 8.9175 0.5432 0.5405 8.9209 0.5437 0.5517 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 -0.9045 0.4662 0.4674 0.4518 0.4499 0.4513 -0.8976 0.4688 -0.9076 0.4657 0.4649 0.4639 -0.9379 0.4560 -0.9363 0.4537 -0.9455 0.4527 -0.8962 0.4631 0.4679 -0.9175 0.4568 0.4595 -0.9209 0.4563 0.4483 1.6766 0.8103 0.7669 0.8176 0.8174 0.8239 1.6825 0.7656 1.6407 0.7691 0.8083 0.8069 1.6067 0.8150 1.6101 0.8166 1.5990 0.8162 1.6873 0.8125 0.7657 1.6252 0.7755 0.8172 1.6151 0.8216 0.7942 1.6766 0.8103 0.7669 0.8176 0.8174 0.8239 1.6825 0.7656 1.6407 0.7691 0.8083 0.8069 1.6067 0.8150 1.6101 0.8166 1.5990 0.8162 1.6873 0.8125 0.7657 1.6252 0.7755 0.8172 1.6151 0.8216 0.7942 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6216 0.7642 0.1259 0.1253 0.1838 0.1208 0.6970 0.7062 0.1119 0.6691 0.1565 0.7635 0.6467 0.1163 0.7666 0.1586 0.6733 0.1319 0.6875 0.1661 0.6914 0.1760 0.6991 0.6323 0.7652 0.7764 0.6497 0.1664 0.6557 0.7658 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010767335 -686.523636326101 0.28277 -0.06849 0.21428 0.72353 0.22524 0.94878 -0.97319 -0.11089 -1.08409 1.45648 3.70208 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:.6741,-1.917,-1.2786;1.3183,-1.3186,-.8176;1.2019,-2.5926,-1.7153;.027,.9118,-2.3177;-1.7938,-1.2296,.3289;1.8198,-.0298,.7839;1.2339,2.0505,-1.4691;1.673,2.7778,-1.9209;-.6968,2.9781,.2214;-.3416,2.9589,1.1155;.5987,2.466,-.8423;-1.2467,2.1711,.156;-1.5037,-2.1542,.4263;-.7408,-2.2099,-.1815;-.6356,.2216,-2.5072;-.1908,-.6017,-2.2277;2.287,-.1677,-.0693;2.0625,.6292,-.5837;-2.0552,.5857,-.2292;-1.6107,.45,-1.1031;-2.9836,.7342,-.4358;-.1499,-2.1676,2.7595;.6093,-2.7338,2.5847;-.6858,-2.2159,1.9321;.8273,.3019,2.2041;.4814,-.585,2.4568;.0861,.7274,1.7641; 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 609.4982056761 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 3.244e-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 0.009 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:.6741,-1.917,-1.2786;1.3183,-1.3186,-.8176;1.2019,-2.5926,-1.7153;.027,.9118,-2.3177;-1.7938,-1.2296,.3289;1.8198,-.0298,.7839;1.2339,2.0505,-1.4691;1.673,2.7778,-1.9209;-.6968,2.9781,.2214;-.3416,2.9589,1.1155;.5987,2.466,-.8423;-1.2467,2.1711,.156;-1.5037,-2.1542,.4263;-.7408,-2.2099,-.1815;-.6356,.2216,-2.5072;-.1908,-.6017,-2.2277;2.287,-.1677,-.0693;2.0625,.6292,-.5837;-2.0552,.5857,-.2292;-1.6107,.45,-1.1031;-2.9836,.7342,-.4358;-.1499,-2.1676,2.7595;.6093,-2.7338,2.5847;-.6858,-2.2159,1.9321;.8273,.3019,2.2041;.4814,-.585,2.4568;.0861,.7274,1.7641; 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 1959 GEPOL Volume 1048.2993 GEPOL Surface-area 834.6800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59273605 609.49820568 -1296.09094172 -2160.50350587 864.41256415 -0.07496864 -1368.85593094 682.26319490 2.00634585 45.000148711011 45.000148711011 90.000297422023 -45.096952397462 -4.021908074070 -49.118860471532 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 -530.3503 -530.2826 -530.2167 -530.2165 -530.0108 -529.9857 -529.9154 -529.8945 -529.8254 -30.5691 -30.3313 -30.2379 -30.1773 -29.9509 -29.9308 -29.7132 -29.5141 -29.4336 -16.2556 -16.1135 -16.0335 -15.8809 -15.8015 -15.7586 -15.6728 -15.6360 -15.6101 -13.4320 -12.9944 -12.8556 -12.4822 -12.3859 -12.0889 -11.9870 -11.9056 -11.3683 -10.1768 -10.1700 -10.1084 -10.1030 -9.9462 -9.9041 -9.8794 -9.7716 -9.7492 2.5010 3.9730 4.2025 4.5074 4.9546 6.0348 6.4662 6.4729 7.1836 7.8947 8.4305 8.7147 8.8001 9.2048 9.2254 9.4648 9.8412 9.9457 22.0331 22.3662 22.5431 23.1771 23.4560 23.8202 24.1116 24.5292 24.8391 25.0158 25.1809 25.5184 25.9804 26.2041 26.4545 26.9051 27.2091 27.4186 27.6414 28.2434 28.4147 28.5505 29.0427 29.4271 30.0227 30.1754 30.5674 31.1652 31.2864 31.7460 32.2979 32.4876 32.8751 33.1119 33.2919 33.4266 33.8867 34.5283 35.4455 35.6714 37.1216 37.7780 38.5851 38.8600 40.0821 46.1537 47.5595 48.0044 48.1949 48.2255 48.3291 48.3641 48.4123 48.4847 48.5281 48.5562 48.5842 48.7055 48.7538 48.8245 48.8933 48.8957 48.9712 49.0055 49.0839 49.2454 49.3221 49.3865 49.5719 50.1571 50.7678 51.4016 51.9318 53.1986 53.4738 53.6725 54.0795 54.2175 55.0940 55.2956 55.6721 67.8373 68.4663 68.5141 68.7971 69.3939 69.5296 69.7367 69.9155 70.8814 73.3468 74.0971 74.3342 74.4869 74.7865 74.8804 75.2927 75.4801 75.7540 686.3409 689.0628 690.8020 692.5316 694.1897 694.4448 695.6574 696.1682 696.4872 -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 -0.904446 0.466271 0.467226 0.451735 0.450262 0.451756 -0.897706 0.468728 -0.907665 0.465771 0.464820 0.463878 -0.938248 0.455600 -0.936410 0.453733 -0.945555 0.452552 -0.896167 0.463241 0.468020 -0.917717 0.456824 0.459661 -0.920912 0.456330 0.448421 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 8.9044 0.5337 0.5328 0.5483 0.5497 0.5482 8.8977 0.5313 8.9077 0.5342 0.5352 0.5361 8.9382 0.5444 8.9364 0.5463 8.9456 0.5474 8.8962 0.5368 0.5320 8.9177 0.5432 0.5403 8.9209 0.5437 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 -0.9044 0.4663 0.4672 0.4517 0.4503 0.4518 -0.8977 0.4687 -0.9077 0.4658 0.4648 0.4639 -0.9382 0.4556 -0.9364 0.4537 -0.9456 0.4526 -0.8962 0.4632 0.4680 -0.9177 0.4568 0.4597 -0.9209 0.4563 0.4484 1.6768 0.8101 0.7671 0.8176 0.8173 0.8234 1.6820 0.7656 1.6408 0.7691 0.8084 0.8069 1.6062 0.8153 1.6100 0.8167 1.5991 0.8162 1.6879 0.8124 0.7656 1.6249 0.7755 0.8170 1.6153 0.8216 0.7940 1.6768 0.8101 0.7671 0.8176 0.8173 0.8234 1.6820 0.7656 1.6408 0.7691 0.8084 0.8069 1.6062 0.8153 1.6100 0.8167 1.5991 0.8162 1.6879 0.8124 0.7656 1.6249 0.7755 0.8170 1.6153 0.8216 0.7940 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6213 0.7644 0.1256 0.1260 0.1838 0.1209 0.6969 0.7050 0.1130 0.6685 0.1566 0.7635 0.6468 0.1156 0.7665 0.1586 0.6730 0.1323 0.6882 0.1661 0.6909 0.1765 0.6997 0.6317 0.7650 0.7764 0.6495 0.1664 0.6557 0.7657 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010758375 -686.523646114333 0.26805 -0.07160 0.19645 0.70485 0.22649 0.93134 -0.94832 -0.10802 -1.05634 1.42192 3.61423 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:.6712,-1.9185,-1.284;1.3172,-1.322,-.8237;1.1966,-2.5957,-1.721;.0301,.9144,-2.3152;-1.7912,-1.2278,.328;1.8239,-.0331,.7797;1.2346,2.0551,-1.4647;1.6717,2.7843,-1.9149;-.7011,2.973,.2252;-.3492,2.9514,1.1206;.5975,2.4656,-.8367;-1.2503,2.1655,.1556;-1.5007,-2.1517,.4295;-.7391,-2.2109,-.179;-.6317,.2246,-2.5084;-.1877,-.5999,-2.2316;2.2875,-.1711,-.0756;2.0635,.627,-.5876;-2.0587,.585,-.2333;-1.6107,.4483,-1.105;-2.9872,.7277,-.4446;-.1562,-2.1598,2.7652;.5983,-2.7347,2.5996;-.6878,-2.2077,1.9346;.8386,.3025,2.2009;.4897,-.5813,2.458;.0969,.7306,1.7628; 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 609.4313476118 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 3.244e-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:.6712,-1.9185,-1.284;1.3172,-1.322,-.8237;1.1966,-2.5957,-1.721;.0301,.9144,-2.3152;-1.7912,-1.2278,.328;1.8239,-.0331,.7797;1.2346,2.0551,-1.4647;1.6717,2.7843,-1.9149;-.7011,2.973,.2252;-.3492,2.9514,1.1206;.5975,2.4656,-.8367;-1.2503,2.1655,.1556;-1.5007,-2.1517,.4295;-.7391,-2.2109,-.179;-.6317,.2246,-2.5084;-.1877,-.5999,-2.2316;2.2875,-.1711,-.0756;2.0635,.627,-.5876;-2.0587,.585,-.2333;-1.6107,.4483,-1.105;-2.9872,.7277,-.4446;-.1562,-2.1598,2.7652;.5983,-2.7347,2.5996;-.6878,-2.2077,1.9346;.8386,.3025,2.2009;.4897,-.5813,2.458;.0969,.7306,1.7628; 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 1963 GEPOL Volume 1047.9947 GEPOL Surface-area 834.1469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59275298 609.43134761 -1296.02410059 -2160.37256985 864.34846926 -0.07495495 -1368.85791085 682.26515787 2.00634298 45.000152980893 45.000152980893 90.000305961785 -45.097317316028 -4.021956684461 -49.119274000489 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 -530.3569 -530.2791 -530.2135 -530.2133 -529.9966 -529.9940 -529.9135 -529.8984 -529.8220 -30.5703 -30.3307 -30.2399 -30.1753 -29.9488 -29.9341 -29.7129 -29.5131 -29.4342 -16.2608 -16.1165 -16.0374 -15.8803 -15.8029 -15.7578 -15.6730 -15.6378 -15.6144 -13.4311 -12.9947 -12.8612 -12.4798 -12.3845 -12.0865 -11.9833 -11.9018 -11.3669 -10.1789 -10.1692 -10.1083 -10.1016 -9.9419 -9.9061 -9.8800 -9.7720 -9.7488 2.5008 3.9733 4.2035 4.5057 4.9507 6.0378 6.4698 6.4742 7.1923 7.9017 8.4387 8.7125 8.8000 9.2103 9.2337 9.4718 9.8435 9.9528 22.0296 22.3704 22.5449 23.1766 23.4566 23.8217 24.1101 24.5284 24.8441 25.0142 25.1793 25.5174 25.9841 26.2043 26.4649 26.9054 27.2088 27.4141 27.6312 28.2377 28.4248 28.5460 29.0483 29.4233 30.0261 30.1768 30.5781 31.1732 31.2792 31.7476 32.2955 32.4945 32.8898 33.1237 33.2896 33.4251 33.8821 34.5200 35.4456 35.6408 37.1080 37.7809 38.5960 38.8638 40.0926 46.1515 47.5639 48.0035 48.1906 48.2233 48.3296 48.3640 48.4157 48.4855 48.5321 48.5544 48.5824 48.7037 48.7527 48.8234 48.8913 48.8946 48.9683 49.0050 49.0834 49.2475 49.3207 49.3839 49.5746 50.1630 50.7736 51.4110 51.9332 53.2040 53.4813 53.6833 54.0718 54.2263 55.0973 55.2871 55.6719 67.8497 68.4636 68.5138 68.8121 69.4000 69.5425 69.7306 69.9122 70.8878 73.3727 74.0973 74.3474 74.5066 74.8001 74.8839 75.3175 75.4923 75.7555 686.3422 689.0704 690.8073 692.5454 694.2017 694.4353 695.6709 696.1719 696.4869 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 -0.904242 0.466327 0.467187 0.451669 0.450422 0.451905 -0.897898 0.468726 -0.907811 0.465749 0.464791 0.463925 -0.938179 0.455654 -0.936548 0.453758 -0.945727 0.452479 -0.896150 0.463317 0.468174 -0.918058 0.456593 0.459705 -0.920748 0.456383 0.448600 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 8.9042 0.5337 0.5328 0.5483 0.5496 0.5481 8.8979 0.5313 8.9078 0.5343 0.5352 0.5361 8.9382 0.5443 8.9365 0.5462 8.9457 0.5475 8.8961 0.5367 0.5318 8.9181 0.5434 0.5403 8.9207 0.5436 0.5514 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 -0.9042 0.4663 0.4672 0.4517 0.4504 0.4519 -0.8979 0.4687 -0.9078 0.4657 0.4648 0.4639 -0.9382 0.4557 -0.9365 0.4538 -0.9457 0.4525 -0.8961 0.4633 0.4682 -0.9181 0.4566 0.4597 -0.9207 0.4564 0.4486 1.6772 0.8100 0.7671 0.8177 0.8171 0.8232 1.6815 0.7657 1.6407 0.7691 0.8085 0.8069 1.6064 0.8153 1.6097 0.8167 1.5989 0.8162 1.6880 0.8123 0.7654 1.6242 0.7757 0.8169 1.6156 0.8216 0.7939 1.6772 0.8100 0.7671 0.8177 0.8171 0.8232 1.6815 0.7657 1.6407 0.7691 0.8085 0.8069 1.6064 0.8153 1.6097 0.8167 1.5989 0.8162 1.6880 0.8123 0.7654 1.6242 0.7757 0.8169 1.6156 0.8216 0.7939 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6216 0.7644 0.1256 0.1263 0.1835 0.1209 0.6970 0.7048 0.1132 0.6682 0.1568 0.7635 0.6468 0.1153 0.7665 0.1587 0.6726 0.1328 0.6882 0.1665 0.6907 0.1765 0.7000 0.6317 0.7649 0.7766 0.6490 0.1661 0.6560 0.7655 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 4 18 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 11 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010752644 -686.523655874894 0.26226 -0.07522 0.18704 0.68543 0.22560 0.91103 -0.94064 -0.10795 -1.04859 1.40161 3.56261 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:.6712,-1.9185,-1.284;1.3172,-1.322,-.8237;1.1966,-2.5957,-1.721;.0301,.9144,-2.3152;-1.7912,-1.2278,.328;1.8239,-.0331,.7797;1.2346,2.0551,-1.4647;1.6717,2.7843,-1.9149;-.7011,2.973,.2252;-.3492,2.9514,1.1206;.5975,2.4656,-.8367;-1.2503,2.1655,.1556;-1.5007,-2.1517,.4295;-.7391,-2.2109,-.179;-.6317,.2246,-2.5084;-.1877,-.5999,-2.2316;2.2875,-.1711,-.0756;2.0635,.627,-.5876;-2.0587,.585,-.2333;-1.6107,.4483,-1.105;-2.9872,.7277,-.4446;-.1562,-2.1598,2.7652;.5983,-2.7347,2.5996;-.6878,-2.2077,1.9346;.8386,.3025,2.2009;.4897,-.5813,2.458;.0969,.7306,1.7628; 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 609.4313476118 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 3.244e-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 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.6712,-1.9185,-1.284;1.3172,-1.322,-.8237;1.1966,-2.5957,-1.721;.0301,.9144,-2.3152;-1.7912,-1.2278,.328;1.8239,-.0331,.7797;1.2346,2.0551,-1.4647;1.6717,2.7843,-1.9149;-.7011,2.973,.2252;-.3492,2.9514,1.1206;.5975,2.4656,-.8367;-1.2503,2.1655,.1556;-1.5007,-2.1517,.4295;-.7391,-2.2109,-.179;-.6317,.2246,-2.5084;-.1877,-.5999,-2.2316;2.2875,-.1711,-.0756;2.0635,.627,-.5876;-2.0587,.585,-.2333;-1.6107,.4483,-1.105;-2.9872,.7277,-.4446;-.1562,-2.1598,2.7652;.5983,-2.7347,2.5996;-.6878,-2.2077,1.9346;.8386,.3025,2.2009;.4897,-.5813,2.458;.0969,.7306,1.7628; 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 1963 GEPOL Volume 1047.9947 GEPOL Surface-area 834.1469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59274599 609.43134761 -1296.02409361 -2160.37200307 864.34790947 -0.07495568 -1368.85740480 682.26465881 2.00634371 45.000152980088 45.000152980088 90.000305960175 -45.097304233559 -4.021956155263 -49.119260388822 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 -530.3546 -530.2773 -530.2148 -530.2145 -530.0015 -529.9929 -529.9123 -529.8955 -529.8213 -30.5699 -30.3310 -30.2391 -30.1759 -29.9488 -29.9338 -29.7124 -29.5132 -29.4338 -16.2604 -16.1166 -16.0370 -15.8805 -15.8035 -15.7583 -15.6727 -15.6373 -15.6139 -13.4308 -12.9946 -12.8610 -12.4800 -12.3841 -12.0871 -11.9833 -11.9016 -11.3666 -10.1784 -10.1685 -10.1085 -10.1018 -9.9428 -9.9057 -9.8795 -9.7715 -9.7490 2.5008 3.9732 4.2036 4.5057 4.9507 6.0378 6.4699 6.4744 7.1924 7.9020 8.4388 8.7127 8.8003 9.2106 9.2336 9.4721 9.8435 9.9528 22.0295 22.3706 22.5448 23.1768 23.4566 23.8218 24.1101 24.5284 24.8441 25.0140 25.1794 25.5170 25.9842 26.2044 26.4651 26.9052 27.2087 27.4143 27.6312 28.2375 28.4249 28.5459 29.0484 29.4234 30.0264 30.1772 30.5782 31.1731 31.2795 31.7481 32.2956 32.4945 32.8893 33.1240 33.2897 33.4250 33.8823 34.5204 35.4456 35.6405 37.1082 37.7812 38.5963 38.8642 40.0927 46.1517 47.5638 48.0038 48.1909 48.2236 48.3296 48.3641 48.4153 48.4858 48.5323 48.5545 48.5828 48.7036 48.7529 48.8233 48.8916 48.8946 48.9683 49.0053 49.0832 49.2475 49.3210 49.3838 49.5739 50.1632 50.7737 51.4111 51.9334 53.2043 53.4812 53.6834 54.0722 54.2258 55.0975 55.2874 55.6722 67.8497 68.4635 68.5136 68.8124 69.4003 69.5427 69.7310 69.9119 70.8880 73.3728 74.0978 74.3479 74.5071 74.7999 74.8842 75.3167 75.4922 75.7554 686.3430 689.0695 690.8070 692.5468 694.2022 694.4355 695.6701 696.1728 696.4875 -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 -0.904259 0.466324 0.467203 0.451654 0.450413 0.451902 -0.897881 0.468711 -0.907845 0.465752 0.464796 0.463941 -0.938135 0.455648 -0.936543 0.453758 -0.945716 0.452470 -0.896113 0.463315 0.468153 -0.918152 0.456631 0.459712 -0.920704 0.456376 0.448589 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 8.9043 0.5337 0.5328 0.5483 0.5496 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