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:.615,-.9313,2.0868;.1863,-.0596,1.9659;1.5357,-.7695,1.796;-2.1579,-1.7136,.0105;1.663,-.4426,-1.2288;-.074,-1.7848,.8543;3.1453,-.2086,1.129;2.7925,.6105,.7202;-.4106,1.5463,1.446;-1.1425,1.463,.7722;3.29,-.8051,.3882;-.7117,2.19,2.0934;1.0658,-.932,-1.8034;.5093,-1.4505,-1.182;-3.0587,-1.3283,-.0307;-3.3714,-1.3452,.8787;-.4758,-2.2153,.0507;-.3058,-3.1586,.1432;-2.2489,1.2851,-.4089;-1.6888,1.2352,-1.2147;-2.5842,.3727,-.2829;-.6066,1.0844,-2.5889;-1.1561,.7113,-3.2848;-.0052,.3512,-2.3306;1.941,2.0646,.1271;1.0846,1.9557,.5937;1.7234,1.9475,-.8062; 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 604.4258097655 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 3.009e-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 0.025 sec Total time needed 0.034 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:.615,-.9313,2.0868;.1863,-.0596,1.9659;1.5357,-.7695,1.796;-2.1579,-1.7136,.0105;1.663,-.4426,-1.2288;-.074,-1.7848,.8543;3.1453,-.2086,1.129;2.7925,.6105,.7202;-.4106,1.5463,1.446;-1.1425,1.463,.7722;3.29,-.8051,.3882;-.7117,2.19,2.0934;1.0658,-.932,-1.8034;.5093,-1.4505,-1.182;-3.0587,-1.3283,-.0307;-3.3714,-1.3452,.8787;-.4758,-2.2153,.0507;-.3058,-3.1586,.1432;-2.2489,1.2851,-.4089;-1.6888,1.2352,-1.2147;-2.5842,.3727,-.2829;-.6066,1.0844,-2.5889;-1.1561,.7113,-3.2848;-.0052,.3512,-2.3306;1.941,2.0646,.1271;1.0846,1.9557,.5937;1.7234,1.9475,-.8062; 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 1958 GEPOL Volume 1050.2092 GEPOL Surface-area 854.7649 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59026811 604.42580977 -1291.01607787 -2150.20291412 859.18683625 -0.08230295 -1368.87667272 682.28640461 2.00630800 45.000033850091 45.000033850091 90.000067700181 -45.102108669060 -4.021774636934 -49.123883305995 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 -530.3646 -530.2162 -530.0965 -530.0929 -530.0605 -530.0269 -530.0251 -529.8659 -529.7324 -30.5648 -30.3363 -30.1951 -30.1355 -29.9709 -29.8663 -29.7173 -29.5198 -29.3618 -16.1979 -16.0636 -16.0079 -15.8777 -15.8411 -15.7799 -15.7374 -15.6773 -15.6223 -13.3509 -13.0137 -12.8557 -12.4332 -12.2517 -12.1984 -12.0469 -11.7488 -11.4180 -10.1796 -10.1378 -10.0107 -9.9878 -9.9319 -9.8980 -9.8815 -9.8119 -9.7361 2.4320 3.8491 4.2463 4.4680 5.0743 5.4375 6.4405 6.7608 6.9537 8.1151 8.4468 8.4770 8.7292 9.3521 9.5872 9.7277 10.1831 10.2440 21.9908 22.3439 22.8633 23.4732 23.6809 23.8834 24.0714 24.2923 24.3825 24.8511 25.2027 25.5762 25.9431 26.0262 26.2484 26.5183 27.1331 27.2865 27.5244 27.7868 28.3802 28.6617 29.1071 29.2615 29.4970 30.2935 30.6759 31.3061 31.6144 31.6751 31.8556 32.4325 32.6620 33.3780 33.3852 33.6222 33.8518 33.9363 35.0586 35.4099 35.5850 37.2764 37.9941 39.4572 40.7878 46.8061 47.6958 48.0612 48.1132 48.2142 48.3098 48.3431 48.4010 48.4562 48.5404 48.5602 48.6161 48.7060 48.7315 48.8248 48.8413 48.9222 48.9286 49.0218 49.0614 49.1511 49.2115 49.3573 49.4735 49.7321 50.7309 51.1984 51.9217 52.5647 52.9206 53.3489 53.8933 54.2519 54.5162 55.4676 56.1289 67.9132 68.2180 68.6697 69.0031 69.3015 69.6110 70.1589 70.3192 71.5201 73.8213 74.3934 74.5733 74.7288 75.1114 75.1900 75.8134 75.8816 76.7479 687.2939 689.2168 689.3740 693.4479 693.6141 694.4655 696.1586 696.5339 696.9218 -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 -0.944912 0.458289 0.448392 0.463545 0.450190 0.473530 -0.914137 0.458468 -0.905984 0.471969 0.459876 0.467396 -0.917983 0.462541 -0.914287 0.457586 -0.900212 0.470607 -0.955395 0.453057 0.449695 -0.916394 0.458301 0.459822 -0.914474 0.461937 0.458577 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 8.9449 0.5417 0.5516 0.5365 0.5498 0.5265 8.9141 0.5415 8.9060 0.5280 0.5401 0.5326 8.9180 0.5375 8.9143 0.5424 8.9002 0.5294 8.9554 0.5469 0.5503 8.9164 0.5417 0.5402 8.9145 0.5381 0.5414 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 -0.9449 0.4583 0.4484 0.4635 0.4502 0.4735 -0.9141 0.4585 -0.9060 0.4720 0.4599 0.4674 -0.9180 0.4625 -0.9143 0.4576 -0.9002 0.4706 -0.9554 0.4531 0.4497 -0.9164 0.4583 0.4598 -0.9145 0.4619 0.4586 1.6028 0.8123 0.8258 0.8085 0.7961 0.8021 1.6267 0.8159 1.6805 0.8050 0.7753 0.7662 1.6233 0.8115 1.6262 0.7748 1.6939 0.7634 1.5881 0.8219 0.8258 1.6231 0.7741 0.8150 1.6280 0.8110 0.7783 1.6028 0.8123 0.8258 0.8085 0.7961 0.8021 1.6267 0.8159 1.6805 0.8050 0.7753 0.7662 1.6233 0.8115 1.6262 0.7748 1.6939 0.7634 1.5881 0.8219 0.8258 1.6231 0.7741 0.8150 1.6280 0.8110 0.7783 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6811 0.6826 0.1907 0.1311 0.1439 0.6688 0.1380 0.7598 0.6064 0.6677 0.7705 0.1461 0.6031 0.7639 0.1401 0.1987 0.6666 0.1552 0.1444 0.7761 0.1528 0.7614 0.6670 0.6728 0.1554 0.7750 0.6585 0.6686 0.7697 0 1 0 2 0 5 1 8 2 6 3 14 3 16 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 25 9 18 12 13 12 23 13 16 14 15 14 20 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010520938 -686.524691872872 -0.28783 0.03543 -0.25240 -1.18346 -0.13653 -1.31999 -0.10752 0.01882 -0.08869 1.34683 3.42337 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:.6146,-.93,2.0866;.1831,-.0597,1.9667;1.5342,-.7669,1.7928;-2.1588,-1.7153,.0084;1.6634,-.4439,-1.2262;-.0617,-1.7867,.8505;3.1425,-.2043,1.1272;2.7793,.6078,.7132;-.4104,1.5466,1.4452;-1.14,1.4701,.7682;3.3,-.8014,.3896;-.7115,2.1884,2.0956;1.0626,-.9283,-1.8007;.5088,-1.4482,-1.1792;-3.0588,-1.3284,-.0303;-3.3678,-1.3448,.8805;-.4765,-2.2152,.0522;-.3114,-3.1593,.1437;-2.2492,1.2842,-.4095;-1.6865,1.2339,-1.2134;-2.5848,.3715,-.2845;-.6058,1.0857,-2.5875;-1.1546,.7167,-3.2861;-.0071,.3501,-2.3291;1.9395,2.0693,.1271;1.0849,1.9514,.5942;1.7258,1.9288,-.8012; 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 604.6582794012 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 3.007e-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 0.017 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.6146,-.93,2.0866;.1831,-.0597,1.9667;1.5342,-.7669,1.7928;-2.1588,-1.7153,.0084;1.6634,-.4439,-1.2262;-.0617,-1.7867,.8505;3.1425,-.2043,1.1272;2.7793,.6078,.7132;-.4104,1.5466,1.4452;-1.14,1.4701,.7682;3.3,-.8014,.3896;-.7115,2.1884,2.0956;1.0626,-.9283,-1.8007;.5088,-1.4482,-1.1792;-3.0588,-1.3284,-.0303;-3.3678,-1.3448,.8805;-.4765,-2.2152,.0522;-.3114,-3.1593,.1437;-2.2492,1.2842,-.4095;-1.6865,1.2339,-1.2134;-2.5848,.3715,-.2845;-.6058,1.0857,-2.5875;-1.1546,.7167,-3.2861;-.0071,.3501,-2.3291;1.9395,2.0693,.1271;1.0849,1.9514,.5942;1.7258,1.9288,-.8012; 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 1050.0607 GEPOL Surface-area 854.2920 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59032306 604.65827940 -1291.24860247 -2150.64274300 859.39414053 -0.08293537 -1368.88253199 682.29220893 2.00629952 45.000040862784 45.000040862784 90.000081725568 -45.103161597060 -4.021961030926 -49.125122627986 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 -530.3632 -530.2212 -530.0941 -530.0824 -530.0583 -530.0267 -530.0226 -529.8665 -529.7295 -30.5671 -30.3411 -30.1959 -30.1395 -29.9727 -29.8735 -29.7205 -29.5198 -29.3594 -16.1945 -16.0629 -16.0112 -15.8782 -15.8390 -15.7841 -15.7468 -15.6751 -15.6250 -13.3533 -13.0157 -12.8568 -12.4243 -12.2648 -12.2010 -12.0448 -11.7507 -11.4187 -10.1780 -10.1400 -10.0050 -9.9862 -9.9328 -9.9035 -9.8803 -9.8187 -9.7336 2.4324 3.8504 4.2529 4.4668 5.0745 5.4523 6.4570 6.7634 6.9564 8.1286 8.4567 8.4797 8.7443 9.3632 9.6067 9.7425 10.1919 10.2552 21.9971 22.3333 22.8634 23.4664 23.6976 23.8850 24.0662 24.2939 24.3975 24.8476 25.1955 25.5695 25.9508 26.0264 26.2461 26.5326 27.1367 27.2920 27.5287 27.7851 28.3834 28.6622 29.0849 29.2673 29.5140 30.3016 30.6738 31.3230 31.6299 31.7008 31.8751 32.4482 32.6945 33.3688 33.3745 33.6151 33.8697 33.9400 35.0697 35.4295 35.6059 37.3066 38.0062 39.4916 40.7897 46.8083 47.7042 48.0619 48.1090 48.2244 48.2933 48.3378 48.4000 48.4553 48.5436 48.5738 48.6175 48.7048 48.7298 48.8271 48.8421 48.9116 48.9306 49.0255 49.0680 49.1471 49.2407 49.3502 49.4736 49.7485 50.7331 51.1934 51.9024 52.5734 52.9321 53.3507 53.8955 54.2312 54.5179 55.4810 56.1484 67.9836 68.2474 68.6723 69.0276 69.3148 69.6708 70.1532 70.3246 71.5463 73.8503 74.3991 74.5857 74.7743 75.1074 75.2119 75.8484 75.9284 76.7426 687.2930 689.2395 689.3928 693.4776 693.6846 694.4819 696.2056 696.5630 696.9301 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 -0.944863 0.458310 0.448531 0.463532 0.450425 0.473466 -0.914312 0.458433 -0.906024 0.472069 0.459837 0.467492 -0.917775 0.462615 -0.914190 0.457560 -0.900418 0.470527 -0.955624 0.453099 0.449595 -0.916770 0.458243 0.460170 -0.914314 0.461948 0.458440 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 8.9449 0.5417 0.5515 0.5365 0.5496 0.5265 8.9143 0.5416 8.9060 0.5279 0.5402 0.5325 8.9178 0.5374 8.9142 0.5424 8.9004 0.5295 8.9556 0.5469 0.5504 8.9168 0.5418 0.5398 8.9143 0.5381 0.5416 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 -0.9449 0.4583 0.4485 0.4635 0.4504 0.4735 -0.9143 0.4584 -0.9060 0.4721 0.4598 0.4675 -0.9178 0.4626 -0.9142 0.4576 -0.9004 0.4705 -0.9556 0.4531 0.4496 -0.9168 0.4582 0.4602 -0.9143 0.4619 0.4584 1.6030 0.8124 0.8257 0.8085 0.7959 0.8022 1.6263 0.8161 1.6806 0.8049 0.7753 0.7661 1.6237 0.8114 1.6264 0.7749 1.6935 0.7634 1.5878 0.8219 0.8259 1.6227 0.7742 0.8147 1.6285 0.8111 0.7785 1.6030 0.8124 0.8257 0.8085 0.7959 0.8022 1.6263 0.8161 1.6806 0.8049 0.7753 0.7661 1.6237 0.8114 1.6264 0.7749 1.6935 0.7634 1.5878 0.8219 0.8259 1.6227 0.7742 0.8147 1.6285 0.8111 0.7785 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6812 0.6821 0.1912 0.1311 0.1442 0.6689 0.1380 0.7596 0.6060 0.6665 0.7708 0.1472 0.6030 0.7638 0.1403 0.1987 0.6666 0.1556 0.1444 0.7762 0.1529 0.7615 0.6666 0.6729 0.1557 0.7750 0.6577 0.6684 0.7697 0 1 0 2 0 5 1 8 2 6 3 14 3 16 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 25 9 18 12 13 12 23 13 16 14 15 14 20 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010532421 -686.524679678905 -0.26775 0.03682 -0.23093 -1.22087 -0.13743 -1.35830 -0.11385 0.01889 -0.09496 1.38106 3.51037 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:.6158,-.9294,2.0845;.1829,-.0595,1.9672;1.5343,-.766,1.788;-2.158,-1.7163,.0051;1.6646,-.4471,-1.2206;-.0686,-1.7837,.854;3.137,-.2027,1.1231;2.7761,.6132,.7143;-.4088,1.5484,1.4433;-1.1409,1.4642,.7701;3.3093,-.7904,.3811;-.7128,2.1871,2.0961;1.0589,-.9225,-1.7975;.5056,-1.4444,-1.1781;-3.0579,-1.329,-.0319;-3.3624,-1.344,.8806;-.475,-2.2153,.0528;-.3143,-3.1596,.1503;-2.2487,1.2842,-.4103;-1.6847,1.2329,-1.2132;-2.5852,.3713,-.286;-.6039,1.0888,-2.5845;-1.1501,.7237,-3.2872;-.005,.3525,-2.3267;1.937,2.0664,.1241;1.0839,1.9498,.594;1.7247,1.8997,-.7987; 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 605.1520595864 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 3.005e-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 0.013 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:.6158,-.9294,2.0845;.1829,-.0595,1.9672;1.5343,-.766,1.788;-2.158,-1.7163,.0051;1.6646,-.4471,-1.2206;-.0686,-1.7837,.854;3.137,-.2027,1.1231;2.7761,.6132,.7143;-.4088,1.5484,1.4433;-1.1409,1.4642,.7701;3.3093,-.7904,.3811;-.7128,2.1871,2.0961;1.0589,-.9225,-1.7975;.5056,-1.4444,-1.1781;-3.0579,-1.329,-.0319;-3.3624,-1.344,.8806;-.475,-2.2153,.0528;-.3143,-3.1596,.1503;-2.2487,1.2842,-.4103;-1.6847,1.2329,-1.2132;-2.5852,.3713,-.286;-.6039,1.0888,-2.5845;-1.1501,.7237,-3.2872;-.005,.3525,-2.3267;1.937,2.0664,.1241;1.0839,1.9498,.594;1.7247,1.8997,-.7987; 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 1960 GEPOL Volume 1049.5838 GEPOL Surface-area 852.8709 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59052033 605.15205959 -1291.74257991 -2151.62177569 859.87919577 -0.08300522 -1368.88656717 682.29604685 2.00629415 45.000031606552 45.000031606552 90.000063213103 -45.103804354418 -4.022239465138 -49.126043819555 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 -530.3576 -530.2235 -530.0962 -530.0806 -530.0518 -530.0288 -530.0174 -529.8622 -529.7275 -30.5687 -30.3455 -30.1951 -30.1433 -29.9735 -29.8757 -29.7203 -29.5159 -29.3553 -16.1977 -16.0637 -16.0172 -15.8705 -15.8362 -15.7914 -15.7581 -15.6727 -15.6255 -13.3604 -13.0149 -12.8661 -12.4195 -12.2767 -12.1990 -12.0390 -11.7463 -11.4175 -10.1777 -10.1421 -10.0052 -9.9869 -9.9323 -9.9015 -9.8763 -9.8125 -9.7314 2.4353 3.8473 4.2610 4.4675 5.0741 5.4703 6.4702 6.7675 6.9644 8.1742 8.4569 8.4913 8.7589 9.3806 9.6237 9.7607 10.2043 10.2576 21.9958 22.3215 22.8504 23.4688 23.7074 23.8777 24.0623 24.2816 24.3865 24.8469 25.1896 25.5551 25.9493 26.0182 26.2515 26.5304 27.1384 27.2930 27.5319 27.7793 28.3888 28.6802 29.0943 29.2732 29.5330 30.2973 30.6868 31.3361 31.6588 31.7210 31.8861 32.4455 32.7247 33.3776 33.3902 33.6309 33.8986 33.9546 35.0974 35.4673 35.6054 37.3627 38.0123 39.4735 40.7775 46.8122 47.7157 48.0560 48.1055 48.2285 48.2859 48.3385 48.3986 48.4564 48.5404 48.5763 48.6161 48.7061 48.7300 48.8266 48.8432 48.9074 48.9386 49.0282 49.0778 49.1506 49.2566 49.3396 49.4761 49.7770 50.7386 51.1858 51.8978 52.6006 52.9335 53.3431 53.8968 54.2324 54.5311 55.4652 56.1327 68.0003 68.2503 68.6786 69.0515 69.2993 69.7096 70.1459 70.3320 71.5678 73.9033 74.4154 74.6665 74.8410 75.1671 75.2435 75.8613 75.9507 76.7437 687.2965 689.2611 689.4196 693.4989 693.7250 694.5062 696.2435 696.5933 696.9445 -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 -0.945185 0.458269 0.448839 0.463447 0.450494 0.473541 -0.914426 0.458472 -0.905951 0.472011 0.459899 0.467592 -0.917762 0.462865 -0.914058 0.457485 -0.900598 0.470456 -0.955866 0.453094 0.449538 -0.917290 0.458174 0.460731 -0.914374 0.462140 0.458464 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 8.9452 0.5417 0.5512 0.5366 0.5495 0.5265 8.9144 0.5415 8.9060 0.5280 0.5401 0.5324 8.9178 0.5371 8.9141 0.5425 8.9006 0.5295 8.9559 0.5469 0.5505 8.9173 0.5418 0.5393 8.9144 0.5379 0.5415 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 -0.9452 0.4583 0.4488 0.4634 0.4505 0.4735 -0.9144 0.4585 -0.9060 0.4720 0.4599 0.4676 -0.9178 0.4629 -0.9141 0.4575 -0.9006 0.4705 -0.9559 0.4531 0.4495 -0.9173 0.4582 0.4607 -0.9144 0.4621 0.4585 1.6027 0.8124 0.8256 0.8086 0.7962 0.8021 1.6265 0.8162 1.6807 0.8050 0.7753 0.7661 1.6241 0.8112 1.6266 0.7749 1.6933 0.7635 1.5876 0.8219 0.8259 1.6223 0.7743 0.8141 1.6291 0.8111 0.7787 1.6027 0.8124 0.8256 0.8086 0.7962 0.8021 1.6265 0.8162 1.6807 0.8050 0.7753 0.7661 1.6241 0.8112 1.6266 0.7749 1.6933 0.7635 1.5876 0.8219 0.8259 1.6223 0.7743 0.8141 1.6291 0.8111 0.7787 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6813 0.6813 0.1915 0.1309 0.1448 0.6689 0.1381 0.7591 0.6056 0.6652 0.7707 0.1487 0.6029 0.7637 0.1408 0.1989 0.6664 0.1562 0.1445 0.7762 0.1529 0.7615 0.6661 0.6729 0.1563 0.7750 0.6564 0.6679 0.7692 0 1 0 2 0 5 1 8 2 6 3 14 3 16 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 25 9 18 12 13 12 23 13 16 14 15 14 20 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010552784 -686.524709727314 -0.25813 0.04040 -0.21773 -1.24348 -0.13735 -1.38083 -0.09752 0.01878 -0.07874 1.40010 3.55878 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:.6164,-.9293,2.0833;.1833,-.0595,1.9662;1.5348,-.766,1.7849;-2.1568,-1.7153,.0057;1.6653,-.4537,-1.2219;-.065,-1.785,.8541;3.1358,-.2003,1.1229;2.7758,.6176,.7163;-.4104,1.5478,1.4441;-1.1407,1.4703,.768;3.3156,-.7832,.379;-.7128,2.1861,2.0976;1.0539,-.923,-1.798;.5012,-1.4452,-1.1779;-3.0576,-1.33,-.0326;-3.3611,-1.3429,.8802;-.4763,-2.2166,.055;-.3173,-3.1611,.1526;-2.2492,1.2828,-.4106;-1.6852,1.2333,-1.214;-2.5836,.3694,-.2866;-.6015,1.0923,-2.5814;-1.1452,.7291,-3.2871;-.0024,.3558,-2.3233;1.934,2.0623,.123;1.0802,1.9496,.5934;1.7226,1.8869,-.7992; 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 605.3441135042 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 3.005e-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 0.019 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:.6164,-.9293,2.0833;.1833,-.0595,1.9662;1.5348,-.766,1.7849;-2.1568,-1.7153,.0057;1.6653,-.4537,-1.2219;-.065,-1.785,.8541;3.1358,-.2003,1.1229;2.7758,.6176,.7163;-.4104,1.5478,1.4441;-1.1407,1.4703,.768;3.3156,-.7832,.379;-.7128,2.1861,2.0976;1.0539,-.923,-1.798;.5012,-1.4452,-1.1779;-3.0576,-1.33,-.0326;-3.3611,-1.3429,.8802;-.4763,-2.2166,.055;-.3173,-3.1611,.1526;-2.2492,1.2828,-.4106;-1.6852,1.2333,-1.214;-2.5836,.3694,-.2866;-.6015,1.0923,-2.5814;-1.1452,.7291,-3.2871;-.0024,.3558,-2.3233;1.934,2.0623,.123;1.0802,1.9496,.5934;1.7226,1.8869,-.7992; 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 1049.3428 GEPOL Surface-area 852.2384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59061145 605.34411350 -1291.93472495 -2152.01377264 860.07904769 -0.08297942 -1368.88555925 682.29494780 2.00629590 45.000031793239 45.000031793239 90.000063586478 -45.103708030702 -4.022365849669 -49.126073880372 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 -530.3560 -530.2230 -530.1038 -530.0883 -530.0473 -530.0271 -530.0124 -529.8626 -529.7224 -30.5689 -30.3463 -30.1934 -30.1429 -29.9733 -29.8714 -29.7172 -29.5126 -29.3524 -16.1974 -16.0666 -16.0154 -15.8691 -15.8334 -15.7916 -15.7606 -15.6714 -15.6253 -13.3635 -13.0158 -12.8690 -12.4203 -12.2754 -12.1988 -12.0357 -11.7429 -11.4150 -10.1777 -10.1422 -10.0060 -9.9878 -9.9305 -9.8987 -9.8729 -9.8119 -9.7292 2.4354 3.8479 4.2613 4.4702 5.0749 5.4757 6.4730 6.7688 6.9637 8.1929 8.4541 8.5035 8.7635 9.3885 9.6263 9.7690 10.2100 10.2637 21.9933 22.3161 22.8474 23.4596 23.7135 23.8770 24.0602 24.2841 24.3833 24.8421 25.1824 25.5492 25.9464 26.0114 26.2525 26.5231 27.1282 27.2899 27.5377 27.7780 28.3874 28.6888 29.0988 29.2801 29.5455 30.3103 30.6978 31.3370 31.6677 31.7295 31.8950 32.4550 32.7413 33.3781 33.3821 33.6306 33.8999 33.9614 35.1131 35.4887 35.6141 37.3602 38.0157 39.4737 40.7838 46.8238 47.7168 48.0573 48.1038 48.2326 48.2901 48.3385 48.3997 48.4575 48.5395 48.5756 48.6180 48.7054 48.7302 48.8302 48.8427 48.9068 48.9428 49.0336 49.0780 49.1501 49.2606 49.3392 49.4786 49.7771 50.7401 51.1856 51.8924 52.6082 52.9343 53.3390 53.9020 54.2153 54.5256 55.4555 56.1212 67.9965 68.2475 68.6893 69.0658 69.3104 69.7132 70.1598 70.3523 71.5863 73.9139 74.4280 74.6799 74.8711 75.1738 75.2532 75.8906 75.9780 76.7425 687.3005 689.2714 689.4237 693.5031 693.7413 694.5320 696.2537 696.6112 696.9513 -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 -0.945326 0.458263 0.449006 0.463500 0.450685 0.473627 -0.914681 0.458517 -0.905914 0.472074 0.459896 0.467578 -0.917818 0.463006 -0.914155 0.457408 -0.900685 0.470444 -0.956026 0.453139 0.449421 -0.917495 0.458110 0.461008 -0.914437 0.462273 0.458583 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 8.9453 0.5417 0.5510 0.5365 0.5493 0.5264 8.9147 0.5415 8.9059 0.5279 0.5401 0.5324 8.9178 0.5370 8.9142 0.5426 8.9007 0.5296 8.9560 0.5469 0.5506 8.9175 0.5419 0.5390 8.9144 0.5377 0.5414 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 -0.9453 0.4583 0.4490 0.4635 0.4507 0.4736 -0.9147 0.4585 -0.9059 0.4721 0.4599 0.4676 -0.9178 0.4630 -0.9142 0.4574 -0.9007 0.4704 -0.9560 0.4531 0.4494 -0.9175 0.4581 0.4610 -0.9144 0.4623 0.4586 1.6026 0.8124 0.8254 0.8086 0.7959 0.8019 1.6263 0.8161 1.6809 0.8049 0.7752 0.7661 1.6242 0.8111 1.6266 0.7749 1.6932 0.7636 1.5873 0.8219 0.8260 1.6222 0.7744 0.8138 1.6293 0.8110 0.7787 1.6026 0.8124 0.8254 0.8086 0.7959 0.8019 1.6263 0.8161 1.6809 0.8049 0.7752 0.7661 1.6242 0.8111 1.6266 0.7749 1.6932 0.7636 1.5873 0.8219 0.8260 1.6222 0.7744 0.8138 1.6293 0.8110 0.7787 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6813 0.6808 0.1918 0.1309 0.1451 0.6686 0.1384 0.7590 0.6051 0.6644 0.7708 0.1495 0.6029 0.7637 0.1410 0.1989 0.6661 0.1565 0.1446 0.7763 0.1531 0.7615 0.6658 0.6729 0.1566 0.7751 0.6557 0.6676 0.7688 0 1 0 2 0 5 1 8 2 6 3 14 3 16 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 25 9 18 12 13 12 23 13 16 14 15 14 20 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010558598 -686.524719308413 -0.23430 0.04258 -0.19173 -1.23658 -0.13691 -1.37349 -0.10275 0.01876 -0.08398 1.38934 3.53143 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:.6164,-.9293,2.0833;.1833,-.0595,1.9662;1.5348,-.766,1.7849;-2.1568,-1.7153,.0057;1.6653,-.4537,-1.2219;-.065,-1.785,.8541;3.1358,-.2003,1.1229;2.7758,.6176,.7163;-.4104,1.5478,1.4441;-1.1407,1.4703,.768;3.3156,-.7832,.379;-.7128,2.1861,2.0976;1.0539,-.923,-1.798;.5012,-1.4452,-1.1779;-3.0576,-1.33,-.0326;-3.3611,-1.3429,.8802;-.4763,-2.2166,.055;-.3173,-3.1611,.1526;-2.2492,1.2828,-.4106;-1.6852,1.2333,-1.214;-2.5836,.3694,-.2866;-.6015,1.0923,-2.5814;-1.1452,.7291,-3.2871;-.0024,.3558,-2.3233;1.934,2.0623,.123;1.0802,1.9496,.5934;1.7226,1.8869,-.7992; 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 605.3441135042 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 3.005e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.039 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:.6164,-.9293,2.0833;.1833,-.0595,1.9662;1.5348,-.766,1.7849;-2.1568,-1.7153,.0057;1.6653,-.4537,-1.2219;-.065,-1.785,.8541;3.1358,-.2003,1.1229;2.7758,.6176,.7163;-.4104,1.5478,1.4441;-1.1407,1.4703,.768;3.3156,-.7832,.379;-.7128,2.1861,2.0976;1.0539,-.923,-1.798;.5012,-1.4452,-1.1779;-3.0576,-1.33,-.0326;-3.3611,-1.3429,.8802;-.4763,-2.2166,.055;-.3173,-3.1611,.1526;-2.2492,1.2828,-.4106;-1.6852,1.2333,-1.214;-2.5836,.3694,-.2866;-.6015,1.0923,-2.5814;-1.1452,.7291,-3.2871;-.0024,.3558,-2.3233;1.934,2.0623,.123;1.0802,1.9496,.5934;1.7226,1.8869,-.7992; 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 1049.3428 GEPOL Surface-area 852.2384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59061577 605.34411350 -1291.93472927 -2152.01412622 860.07939695 -0.08297998 -1368.88592146 682.29530569 2.00629538 45.000031792149 45.000031792149 90.000063584299 -45.103717624858 -4.022366340599 -49.126083965457 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 -530.3568 -530.2222 -530.1031 -530.0891 -530.0479 -530.0279 -530.0143 -529.8635 -529.7233 -30.5692 -30.3465 -30.1940 -30.1431 -29.9736 -29.8720 -29.7177 -29.5130 -29.3526 -16.1977 -16.0665 -16.0159 -15.8694 -15.8339 -15.7920 -15.7610 -15.6717 -15.6258 -13.3636 -13.0160 -12.8692 -12.4205 -12.2755 -12.1990 -12.0360 -11.7431 -11.4151 -10.1779 -10.1423 -10.0061 -9.9879 -9.9307 -9.8991 -9.8734 -9.8121 -9.7294 2.4351 3.8478 4.2611 4.4701 5.0748 5.4752 6.4728 6.7687 6.9637 8.1925 8.4539 8.5033 8.7633 9.3882 9.6260 9.7687 10.2097 10.2636 21.9930 22.3158 22.8472 23.4594 23.7132 23.8766 24.0601 24.2839 24.3832 24.8419 25.1822 25.5487 25.9461 26.0112 26.2523 26.5227 27.1279 27.2895 27.5377 27.7779 28.3873 28.6885 29.0985 29.2798 29.5453 30.3102 30.6976 31.3368 31.6674 31.7292 31.8948 32.4548 32.7410 33.3779 33.3819 33.6304 33.8996 33.9614 35.1128 35.4884 35.6138 37.3600 38.0156 39.4735 40.7835 46.8235 47.7166 48.0569 48.1036 48.2324 48.2896 48.3384 48.3994 48.4573 48.5395 48.5755 48.6178 48.7052 48.7300 48.8298 48.8424 48.9065 48.9425 49.0334 49.0778 49.1498 49.2604 49.3389 49.4784 49.7770 50.7398 51.1855 51.8922 52.6080 52.9341 53.3389 53.9018 54.2152 54.5253 55.4552 56.1210 67.9963 68.2473 68.6892 69.0655 69.3103 69.7129 70.1599 70.3519 71.5862 73.9136 74.4277 74.6796 74.8705 75.1735 75.2528 75.8904 75.9777 76.7425 687.3001 689.2708 689.4229 693.5030 693.7407 694.5312 696.2533 696.6104 696.9509 -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 -0.945330 0.458273 0.449003 0.463510 0.450692 0.473638 -0.914712 0.458541 -0.905903 0.472071 0.459896 0.467585 -0.917807 0.463004 -0.914168 0.457408 -0.900707 0.470451 -0.956050 0.453142 0.449429 -0.917530 0.458126 0.461021 -0.914451 0.462289 0.458579 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 8.9453 0.5417 0.5510 0.5365 0.5493 0.5264 8.9147 0.5415 8.9059 0.5279 0.5401 0.5324 8.9178 0.5370 8.9142 0.5426 8.9007 0.5295 8.9561 0.5469 0.5506 8.9175 0.5419 0.5390 8.9145 0.5377 0.5414 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 -0.9453 0.4583 0.4490 0.4635 0.4507 0.4736 -0.9147 0.4585 -0.9059 0.4721 0.4599 0.4676 -0.9178 0.4630 -0.9142 0.4574 -0.9007 0.4705 -0.9561 0.4531 0.4494 -0.9175 0.4581 0.4610 -0.9145 0.4623 0.4586 1.6026 0.8124 0.8254 0.8086 0.7959 0.8019 1.6263 0.8161 1.6809 0.8049 0.7752 0.7661 1.6243 0.8111 1.6265 0.7749 1.6932 0.7635 1.5872 0.8219 0.8260 1.6221 0.7744 0.8138 1.6293 0.8110 0.7787 1.6026 0.8124 0.8254 0.8086 0.7959 0.8019 1.6263 0.8161 1.6809 0.8049 0.7752 0.7661 1.6243 0.8111 1.6265 0.7749 1.6932 0.7635 1.5872 0.8219 0.8260 1.6221 0.7744 0.8138 1.6293 0.8110 0.7787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6813 0.6808 0.1919 0.1309 0.1452 0.6686 0.1384 0.7590 0.6050 0.6644 0.7708 0.1495 0.6029 0.7637 0.1411 0.1989 0.6661 0.1565 0.1446 0.7763 0.1531 0.7615 0.6658 0.6729 0.1566 0.7750 0.6557 0.6675 0.7688 0 1 0 2 0 5 1 8 2 6 3 14 3 16 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 25 9 18 12 13 12 23 13 16 14 15 14 20 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010558598 -686.524723628862 -0.23430 0.04248 -0.19183 -1.23658 -0.13687 -1.37346 -0.10275 0.01888 -0.08386 1.38932 3.53137