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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8374,1.1804,-1.5768;-.4401,1.5998,-.7747;-1.2802,1.883,-2.063;3.0762,-.176,.2954;.5238,-2.2207,.9415;.2222,-2.0263,1.8363;-1.8532,-1.0424,-.0921;-1.5894,-.3192,-.6853;1.1405,-1.4928,.7291;-1.0278,-1.5165,.1202;2.118,-.1278,.203;1.9325,-.209,-.7608;1.2474,-.3921,-2.3556;.8688,-1.2784,-2.2937;.4846,.2069,-2.2066;-1.4634,.5034,2.2206;-2.2588,1.029,2.3996;-1.6975,-.0488,1.4448;.3215,2.0216,.7167;1.0621,1.3988,.6228;-.3009,1.5588,1.3163; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.8325154068 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 3.489e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8374,1.1804,-1.5768;-.4401,1.5998,-.7747;-1.2802,1.883,-2.063;3.0762,-.176,.2954;.5238,-2.2207,.9415;.2222,-2.0263,1.8363;-1.8532,-1.0424,-.0921;-1.5894,-.3192,-.6853;1.1405,-1.4928,.7291;-1.0278,-1.5165,.1202;2.118,-.1278,.203;1.9325,-.209,-.7608;1.2474,-.3921,-2.3556;.8688,-1.2784,-2.2937;.4846,.2069,-2.2066;-1.4634,.5034,2.2206;-2.2588,1.029,2.3996;-1.6975,-.0488,1.4448;.3215,2.0216,.7167;1.0621,1.3988,.6228;-.3009,1.5588,1.3163; 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 1535 GEPOL Volume 822.3019 GEPOL Surface-area 665.4135 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00881108 395.83251541 -929.84132649 -1524.26007526 594.41874877 -0.05942379 -1064.63899265 530.63018157 2.00636720 34.999936348732 34.999936348732 69.999872697464 -35.072330254084 -3.124901562842 -38.197231816926 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3515 -530.3058 -530.1527 -530.0775 -529.9695 -529.8895 -529.8492 -30.5636 -30.2693 -30.1273 -29.9272 -29.8860 -29.6128 -29.4819 -16.3402 -16.1803 -15.8755 -15.8175 -15.7373 -15.6017 -15.5823 -13.3101 -12.8800 -12.5748 -12.1185 -12.0786 -11.9258 -11.4472 -10.2124 -10.2064 -10.0514 -9.9794 -9.9489 -9.8457 -9.7463 2.7716 4.2684 4.4487 4.8871 5.3958 6.4415 6.5645 8.0556 8.0655 8.6955 8.9938 9.1550 9.4232 9.5561 22.5836 22.8185 23.1773 23.5162 24.0265 24.2776 24.9139 25.1930 25.4485 25.6029 25.7896 26.3458 26.8081 27.4214 27.8508 27.9561 28.3059 28.7117 28.8510 30.0528 30.2834 30.9134 31.2362 31.6608 32.1174 32.6211 32.8413 33.3779 33.5567 34.6612 34.8206 35.9334 37.3080 39.0700 39.6014 46.3077 47.0904 48.1330 48.2265 48.2628 48.3236 48.4104 48.5765 48.6070 48.6864 48.7569 48.7734 48.8906 48.9107 49.1014 49.2496 49.2834 49.4488 49.7581 49.9443 50.6304 52.3217 53.1677 53.7516 53.9283 54.6207 55.1667 55.4784 67.8774 68.2051 68.3930 69.1206 69.4366 69.7570 70.1141 73.4099 73.4971 73.9953 74.3135 74.5185 74.8417 74.9298 686.6219 688.6608 692.2119 693.4878 694.8116 694.9316 696.2231 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901137 0.463643 0.470842 0.470747 -0.918537 0.454045 -0.938734 0.449713 0.457183 0.445032 -0.895225 0.467626 -0.909977 0.459560 0.464644 -0.910505 0.459567 0.448401 -0.938320 0.451922 0.449511 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9011 0.5364 0.5292 0.5293 8.9185 0.5460 8.9387 0.5503 0.5428 0.5550 8.8952 0.5324 8.9100 0.5404 0.5354 8.9105 0.5404 0.5516 8.9383 0.5481 0.5505 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9011 0.4636 0.4708 0.4707 -0.9185 0.4540 -0.9387 0.4497 0.4572 0.4450 -0.8952 0.4676 -0.9100 0.4596 0.4646 -0.9105 0.4596 0.4484 -0.9383 0.4519 0.4495 1.6801 0.8113 0.7644 0.7641 1.6123 0.7800 1.5950 0.8198 0.8165 0.8259 1.6905 0.8042 1.6356 0.7742 0.8073 1.6246 0.7736 0.8269 1.6053 0.8148 0.8246 1.6801 0.8113 0.7644 0.7641 1.6123 0.7800 1.5950 0.8198 0.8165 0.8259 1.6905 0.8042 1.6356 0.7742 0.8073 1.6246 0.7736 0.8269 1.6053 0.8148 0.8246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6322 0.7610 0.1106 0.1383 0.1754 0.7617 0.7769 0.6736 0.1316 0.7062 0.6956 0.1506 0.1410 0.6399 0.1109 0.1622 0.7731 0.6685 0.7749 0.6724 0.1455 0.7054 0.6802 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007753702 -533.957426963019 0.06545 0.19502 0.26047 0.63620 0.08319 0.71939 -0.11184 -0.15937 -0.27121 0.81174 2.06328 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8359,1.1787,-1.5763;-.446,1.5998,-.7723;-1.2801,1.8793,-2.0637;3.0756,-.1772,.2906;.5091,-2.2175,.9354;.2331,-2.029,1.8382;-1.8518,-1.0332,-.0825;-1.5818,-.3222,-.6875;1.1462,-1.5041,.7241;-1.0295,-1.5163,.1218;2.1188,-.1218,.2014;1.9294,-.205,-.762;1.2488,-.3927,-2.3553;.8676,-1.2747,-2.2861;.4876,.2085,-2.2105;-1.4678,.5106,2.2183;-2.2601,1.0318,2.3849;-1.6999,-.0561,1.454;.3196,2.0172,.7149;1.0653,1.3979,.6309;-.2994,1.5579,1.3197; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.2189837278 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 3.493e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8359,1.1787,-1.5763;-.446,1.5998,-.7723;-1.2801,1.8793,-2.0637;3.0756,-.1772,.2906;.5091,-2.2175,.9354;.2331,-2.029,1.8382;-1.8518,-1.0332,-.0825;-1.5818,-.3222,-.6875;1.1462,-1.5041,.7241;-1.0295,-1.5163,.1218;2.1188,-.1218,.2014;1.9294,-.205,-.762;1.2488,-.3927,-2.3553;.8676,-1.2747,-2.2861;.4876,.2085,-2.2105;-1.4678,.5106,2.2183;-2.2601,1.0318,2.3849;-1.6999,-.0561,1.454;.3196,2.0172,.7149;1.0653,1.3979,.6309;-.2994,1.5579,1.3197; 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 1530 GEPOL Volume 821.1596 GEPOL Surface-area 664.3227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00916404 396.21898373 -930.22814776 -1525.05079255 594.82264479 -0.05877960 -1064.66073707 530.65157304 2.00632730 34.999932356986 34.999932356986 69.999864713972 -35.075540159735 -3.125416509090 -38.200956668825 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3470 -530.2957 -530.1421 -530.0408 -529.9789 -529.8778 -529.8330 -30.5694 -30.2705 -30.1504 -29.9395 -29.9021 -29.6128 -29.4826 -16.3371 -16.1772 -15.8833 -15.8401 -15.7348 -15.5924 -15.5789 -13.3213 -12.8902 -12.5938 -12.1192 -12.0792 -11.9457 -11.4399 -10.2093 -10.2047 -10.0537 -9.9837 -9.9553 -9.8370 -9.7278 2.7897 4.3120 4.4587 4.8998 5.4231 6.4870 6.5900 8.0536 8.0874 8.7367 8.9707 9.1748 9.4528 9.5491 22.5545 22.7953 23.1596 23.5351 24.0041 24.2738 24.9216 25.1941 25.4273 25.5842 25.8043 26.3728 26.8356 27.4604 27.8806 27.9799 28.3226 28.7158 28.8833 30.1022 30.3497 30.9610 31.2023 31.6647 32.1489 32.6861 32.8411 33.3909 33.5673 34.7036 34.8585 35.9851 37.2721 38.9968 39.5584 46.3195 47.0948 48.1242 48.2319 48.2585 48.3238 48.4047 48.5772 48.6070 48.6687 48.7395 48.7581 48.8803 48.9080 49.1014 49.2404 49.2647 49.4061 49.7158 49.9560 50.6848 52.3792 53.1628 53.7505 53.8922 54.5895 55.1778 55.4498 67.9066 68.2600 68.3836 69.1594 69.5955 69.7904 70.2034 73.4868 73.6857 73.9849 74.3288 74.5907 74.7775 74.8899 686.6661 688.6602 692.2353 693.4568 694.7634 695.0050 696.2691 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901366 0.463837 0.470600 0.470425 -0.917086 0.454570 -0.939570 0.449367 0.456860 0.445996 -0.895430 0.467397 -0.909475 0.459566 0.464659 -0.910927 0.459032 0.448650 -0.938854 0.452000 0.449749 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9014 0.5362 0.5294 0.5296 8.9171 0.5454 8.9396 0.5506 0.5431 0.5540 8.8954 0.5326 8.9095 0.5404 0.5353 8.9109 0.5410 0.5513 8.9389 0.5480 0.5503 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9014 0.4638 0.4706 0.4704 -0.9171 0.4546 -0.9396 0.4494 0.4569 0.4460 -0.8954 0.4674 -0.9095 0.4596 0.4647 -0.9109 0.4590 0.4487 -0.9389 0.4520 0.4497 1.6798 0.8112 0.7645 0.7643 1.6148 0.7793 1.5951 0.8201 0.8164 0.8250 1.6902 0.8045 1.6366 0.7741 0.8073 1.6243 0.7739 0.8271 1.6048 0.8148 0.8244 1.6798 0.8112 0.7645 0.7643 1.6148 0.7793 1.5951 0.8201 0.8164 0.8250 1.6902 0.8045 1.6366 0.7741 0.8073 1.6243 0.7739 0.8271 1.6048 0.8148 0.8244 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6318 0.7612 0.1108 0.1381 0.1756 0.7620 0.7766 0.6747 0.1329 0.7065 0.6936 0.1520 0.1401 0.6396 0.1112 0.1629 0.7731 0.6688 0.7754 0.6715 0.1458 0.7051 0.6797 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007759070 -533.957633126622 0.10542 0.19654 0.30196 0.58927 0.07319 0.66245 -0.10814 -0.16034 -0.26847 0.77595 1.97232 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8356,1.1764,-1.5734;-.441,1.5986,-.7721;-1.2801,1.8766,-2.0608;3.0774,-.1787,.2849;.5054,-2.2187,.9298;.2378,-2.0377,1.8361;-1.8503,-1.0344,-.0755;-1.5806,-.3223,-.6795;1.1423,-1.5043,.7218;-1.0244,-1.5109,.1323;2.121,-.118,.1991;1.928,-.2018,-.764;1.2502,-.3921,-2.355;.8682,-1.2726,-2.2827;.4891,.2092,-2.2124;-1.4739,.5103,2.2173;-2.2611,1.0378,2.3745;-1.7015,-.0491,1.4467;.3171,2.0147,.7178;1.0632,1.3954,.6322;-.3023,1.5534,1.3206; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.3900382681 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 3.487e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8356,1.1764,-1.5734;-.441,1.5986,-.7721;-1.2801,1.8766,-2.0608;3.0774,-.1787,.2849;.5054,-2.2187,.9298;.2378,-2.0377,1.8361;-1.8503,-1.0344,-.0755;-1.5806,-.3223,-.6795;1.1423,-1.5043,.7218;-1.0244,-1.5109,.1323;2.121,-.118,.1991;1.928,-.2018,-.764;1.2502,-.3921,-2.355;.8682,-1.2726,-2.2827;.4891,.2092,-2.2124;-1.4739,.5103,2.2173;-2.2611,1.0378,2.3745;-1.7015,-.0491,1.4467;.3171,2.0147,.7178;1.0632,1.3954,.6322;-.3023,1.5534,1.3206; 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 1530 GEPOL Volume 820.6760 GEPOL Surface-area 663.7636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00932212 396.39003827 -930.39936038 -1525.37636896 594.97700857 -0.05898014 -1064.67997433 530.67065222 2.00629142 34.999931413245 34.999931413245 69.999862826489 -35.077457178279 -3.125677933706 -38.203135111986 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3414 -530.2947 -530.1563 -530.0631 -529.9999 -529.8779 -529.8309 -30.5743 -30.2721 -30.1701 -29.9569 -29.9124 -29.6177 -29.4843 -16.3376 -16.1759 -15.8896 -15.8531 -15.7384 -15.5935 -15.5767 -13.3251 -12.8947 -12.6010 -12.1321 -12.0943 -11.9560 -11.4493 -10.2104 -10.2035 -10.0596 -9.9884 -9.9600 -9.8389 -9.7372 2.7933 4.3278 4.4602 4.9040 5.4265 6.4987 6.6055 8.0535 8.0973 8.7714 8.9675 9.1894 9.4539 9.5582 22.5363 22.7820 23.1547 23.5372 24.0142 24.2847 24.9144 25.1941 25.4241 25.5748 25.8124 26.3675 26.8509 27.4820 27.8886 27.9808 28.3258 28.7239 28.8934 30.1094 30.3901 31.0036 31.1906 31.6845 32.1829 32.7137 32.8419 33.4042 33.5630 34.7324 34.8612 36.0059 37.2783 39.0170 39.5600 46.3389 47.0827 48.1177 48.2262 48.2517 48.3196 48.3998 48.5754 48.6137 48.6672 48.7314 48.7491 48.8799 48.8975 49.1009 49.2365 49.2601 49.4014 49.7179 49.9418 50.6628 52.4112 53.1760 53.7276 53.8857 54.5775 55.1555 55.4635 67.9094 68.2840 68.4955 69.2023 69.6552 69.8145 70.2462 73.5127 73.7581 74.0166 74.3445 74.5720 74.7354 74.9049 686.6847 688.6516 692.2746 693.4473 694.7757 695.0813 696.3029 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901419 0.463839 0.470531 0.470274 -0.916108 0.455065 -0.939904 0.449210 0.456915 0.446346 -0.895778 0.467369 -0.909471 0.459762 0.464781 -0.912310 0.459196 0.448888 -0.938935 0.452070 0.449681 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9014 0.5362 0.5295 0.5297 8.9161 0.5449 8.9399 0.5508 0.5431 0.5537 8.8958 0.5326 8.9095 0.5402 0.5352 8.9123 0.5408 0.5511 8.9389 0.5479 0.5503 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9014 0.4638 0.4705 0.4703 -0.9161 0.4551 -0.9399 0.4492 0.4569 0.4463 -0.8958 0.4674 -0.9095 0.4598 0.4648 -0.9123 0.4592 0.4489 -0.9389 0.4521 0.4497 1.6797 0.8112 0.7646 0.7645 1.6168 0.7787 1.5954 0.8202 0.8162 0.8249 1.6895 0.8045 1.6369 0.7739 0.8072 1.6227 0.7737 0.8272 1.6047 0.8147 0.8246 1.6797 0.8112 0.7646 0.7645 1.6168 0.7787 1.5954 0.8202 0.8162 0.8249 1.6895 0.8045 1.6369 0.7739 0.8072 1.6227 0.7737 0.8272 1.6047 0.8147 0.8246 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6316 0.7613 0.1109 0.1381 0.1758 0.7622 0.7764 0.6752 0.1347 0.7065 0.6918 0.1539 0.1394 0.6392 0.1115 0.1633 0.7729 0.6688 0.7753 0.6698 0.1461 0.7048 0.6795 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007767914 -533.957674809146 0.12244 0.19796 0.32040 0.59736 0.06562 0.66299 -0.11863 -0.16237 -0.28099 0.78814 2.00329 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8336,1.1748,-1.572;-.4434,1.5958,-.7676;-1.2801,1.8747,-2.0581;3.0793,-.1784,.2804;.5016,-2.2206,.9229;.2417,-2.0443,1.8323;-1.848,-1.0316,-.0647;-1.5754,-.3232,-.6721;1.1387,-1.5067,.7158;-1.0224,-1.5109,.1428;2.1229,-.116,.1962;1.9285,-.1997,-.7668;1.2529,-.3906,-2.3552;.8699,-1.2705,-2.2817;.4918,.2107,-2.2131;-1.4798,.5171,2.2146;-2.2681,1.0458,2.3623;-1.7034,-.0514,1.4486;.3176,2.0125,.7187;1.0624,1.3914,.6338;-.3042,1.5527,1.3204; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.5446090909 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 3.478e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8336,1.1748,-1.572;-.4434,1.5958,-.7676;-1.2801,1.8747,-2.0581;3.0793,-.1784,.2804;.5016,-2.2206,.9229;.2417,-2.0443,1.8323;-1.848,-1.0316,-.0647;-1.5754,-.3232,-.6721;1.1387,-1.5067,.7158;-1.0224,-1.5109,.1428;2.1229,-.116,.1962;1.9285,-.1997,-.7668;1.2529,-.3906,-2.3552;.8699,-1.2705,-2.2817;.4918,.2107,-2.2131;-1.4798,.5171,2.2146;-2.2681,1.0458,2.3623;-1.7034,-.0514,1.4486;.3176,2.0125,.7187;1.0624,1.3914,.6338;-.3042,1.5527,1.3204; 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 1527 GEPOL Volume 820.2100 GEPOL Surface-area 663.1646 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00950285 396.54460909 -930.55411194 -1525.68001561 595.12590367 -0.05896263 -1064.67697762 530.66747477 2.00629778 34.999929877872 34.999929877872 69.999859755744 -35.077293710460 -3.125873273269 -38.203166983729 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3339 -530.2913 -530.1548 -530.0406 -530.0158 -529.8733 -529.8314 -30.5735 -30.2670 -30.1696 -29.9620 -29.9102 -29.6177 -29.4741 -16.3349 -16.1728 -15.8868 -15.8470 -15.7368 -15.5934 -15.5693 -13.3266 -12.8975 -12.6054 -12.1339 -12.0899 -11.9647 -11.4504 -10.2076 -10.2017 -10.0585 -9.9783 -9.9642 -9.8362 -9.7333 2.7977 4.3379 4.4619 4.9061 5.4248 6.5096 6.6202 8.0570 8.1048 8.8009 8.9686 9.1984 9.4667 9.5760 22.5244 22.7719 23.1448 23.5473 24.0189 24.2811 24.9100 25.1918 25.4118 25.5699 25.8076 26.3634 26.8623 27.4789 27.8991 27.9933 28.3301 28.7237 28.9063 30.1164 30.4203 31.0258 31.1848 31.6973 32.2239 32.7356 32.8579 33.4176 33.5534 34.7434 34.8644 36.0337 37.2952 39.0401 39.5517 46.3547 47.0841 48.1161 48.2240 48.2594 48.3242 48.4029 48.5782 48.6201 48.6698 48.7260 48.7519 48.8754 48.8899 49.1110 49.2310 49.2655 49.4002 49.7050 49.9411 50.6695 52.4365 53.1832 53.7145 53.8765 54.5692 55.1452 55.4664 67.9075 68.2748 68.5375 69.2407 69.7117 69.8458 70.2813 73.5170 73.8228 74.0413 74.3592 74.6152 74.7285 74.9042 686.7107 688.6542 692.3253 693.4479 694.7882 695.1459 696.3493 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901594 0.463773 0.470462 0.470092 -0.915075 0.455612 -0.940205 0.449000 0.456906 0.446907 -0.896118 0.467334 -0.909169 0.459791 0.464805 -0.912788 0.458894 0.449034 -0.939390 0.452021 0.449709 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9016 0.5362 0.5295 0.5299 8.9151 0.5444 8.9402 0.5510 0.5431 0.5531 8.8961 0.5327 8.9092 0.5402 0.5352 8.9128 0.5411 0.5510 8.9394 0.5480 0.5503 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9016 0.4638 0.4705 0.4701 -0.9151 0.4556 -0.9402 0.4490 0.4569 0.4469 -0.8961 0.4673 -0.9092 0.4598 0.4648 -0.9128 0.4589 0.4490 -0.9394 0.4520 0.4497 1.6793 0.8113 0.7647 0.7646 1.6189 0.7781 1.5958 0.8204 0.8162 0.8245 1.6889 0.8046 1.6375 0.7738 0.8072 1.6223 0.7739 0.8273 1.6043 0.8149 0.8247 1.6793 0.8113 0.7647 0.7646 1.6189 0.7781 1.5958 0.8204 0.8162 0.8245 1.6889 0.8046 1.6375 0.7738 0.8072 1.6223 0.7739 0.8273 1.6043 0.8149 0.8247 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6311 0.7614 0.1108 0.1382 0.1763 0.7623 0.7760 0.6757 0.1365 0.7066 0.6897 0.1557 0.1388 0.6386 0.1119 0.1639 0.7729 0.6688 0.7756 0.6681 0.1470 0.7045 0.6787 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007773561 -533.957707649581 0.12324 0.19898 0.32222 0.57824 0.05537 0.63360 -0.11975 -0.16398 -0.28374 0.76536 1.94540 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8332,1.1715,-1.568;-.4396,1.5928,-.765;-1.2814,1.8711,-2.0528;3.0816,-.1772,.2751;.4969,-2.223,.9117;.2497,-2.0548,1.8267;-1.8437,-1.0305,-.0481;-1.5723,-.3253,-.6601;1.1368,-1.5122,.7058;-1.0166,-1.5112,.1568;2.1251,-.1133,.1924;1.9299,-.1974,-.7708;1.2561,-.3875,-2.3559;.8735,-1.268,-2.2811;.494,.2127,-2.2133;-1.492,.525,2.2118;-2.2782,1.0627,2.3466;-1.7114,-.0469,1.4453;.3166,2.0078,.7212;1.0625,1.388,.6362;-.3053,1.5476,1.3233; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.7468807000 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 3.469e-02 Time for diagonalization 0.005 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 0.018 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8332,1.1715,-1.568;-.4396,1.5928,-.765;-1.2814,1.8711,-2.0528;3.0816,-.1772,.2751;.4969,-2.223,.9117;.2497,-2.0548,1.8267;-1.8437,-1.0305,-.0481;-1.5723,-.3253,-.6601;1.1368,-1.5122,.7058;-1.0166,-1.5112,.1568;2.1251,-.1133,.1924;1.9299,-.1974,-.7708;1.2561,-.3875,-2.3559;.8735,-1.268,-2.2811;.494,.2127,-2.2133;-1.492,.525,2.2118;-2.2782,1.0627,2.3466;-1.7114,-.0469,1.4453;.3166,2.0078,.7212;1.0625,1.388,.6362;-.3053,1.5476,1.3233; 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 1527 GEPOL Volume 819.6383 GEPOL Surface-area 662.4210 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00975343 396.74688070 -930.75663413 -1526.09364358 595.33700945 -0.05895302 -1064.67192338 530.66216994 2.00630831 34.999929877461 34.999929877461 69.999859754922 -35.076710872742 -3.126123419240 -38.202834291982 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3252 -530.2866 -530.1594 -530.0393 -530.0255 -529.8691 -529.8280 -30.5717 -30.2593 -30.1690 -29.9652 -29.9042 -29.6144 -29.4577 -16.3312 -16.1677 -15.8818 -15.8319 -15.7370 -15.5932 -15.5652 -13.3272 -12.9018 -12.6058 -12.1375 -12.0841 -11.9743 -11.4500 -10.2046 -10.1975 -10.0585 -9.9707 -9.9647 -9.8305 -9.7290 2.8036 4.3481 4.4605 4.9056 5.4153 6.5179 6.6351 8.0585 8.1111 8.8406 8.9700 9.2177 9.4754 9.6005 22.5010 22.7579 23.1313 23.5563 24.0316 24.2792 24.8967 25.1882 25.3862 25.5548 25.7961 26.3529 26.8690 27.4736 27.9030 28.0047 28.3332 28.7187 28.9176 30.1280 30.4684 31.0519 31.1889 31.7149 32.2657 32.7432 32.8893 33.4222 33.5434 34.7613 34.8582 36.0754 37.2960 39.0392 39.5138 46.3819 47.0823 48.1152 48.2229 48.2724 48.3362 48.4095 48.5810 48.6296 48.6741 48.7239 48.7562 48.8621 48.8911 49.1282 49.2228 49.2676 49.3989 49.6887 49.9449 50.6751 52.4656 53.1930 53.6917 53.8583 54.5490 55.1124 55.4525 67.8924 68.2309 68.5966 69.2756 69.7885 69.8725 70.3352 73.5382 73.8605 74.1075 74.3775 74.6083 74.7131 74.9175 686.7395 688.6478 692.3824 693.4383 694.8055 695.2386 696.4119 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901793 0.463763 0.470330 0.469822 -0.913687 0.456374 -0.940753 0.448815 0.457051 0.447772 -0.896499 0.467278 -0.908958 0.459887 0.464830 -0.914038 0.458518 0.449445 -0.939807 0.452084 0.449563 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9018 0.5362 0.5297 0.5302 8.9137 0.5436 8.9408 0.5512 0.5429 0.5522 8.8965 0.5327 8.9090 0.5401 0.5352 8.9140 0.5415 0.5506 8.9398 0.5479 0.5504 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9018 0.4638 0.4703 0.4698 -0.9137 0.4564 -0.9408 0.4488 0.4571 0.4478 -0.8965 0.4673 -0.9090 0.4599 0.4648 -0.9140 0.4585 0.4494 -0.9398 0.4521 0.4496 1.6790 0.8113 0.7648 0.7649 1.6218 0.7773 1.5962 0.8204 0.8160 0.8239 1.6882 0.8046 1.6380 0.7737 0.8071 1.6209 0.7743 0.8271 1.6038 0.8149 0.8250 1.6790 0.8113 0.7648 0.7649 1.6218 0.7773 1.5962 0.8204 0.8160 0.8239 1.6882 0.8046 1.6380 0.7737 0.8071 1.6209 0.7743 0.8271 1.6038 0.8149 0.8250 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6305 0.7615 0.1108 0.1384 0.1769 0.7626 0.7756 0.6762 0.1393 0.7067 0.6864 0.1586 0.1380 0.6381 0.1123 0.1645 0.7728 0.6687 0.7759 0.6651 0.1481 0.7041 0.6778 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007779290 -533.957742033121 0.14306 0.20282 0.34587 0.56763 0.04118 0.60880 -0.13098 -0.16691 -0.29788 0.76092 1.93412 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8323,1.1709,-1.5667;-.4411,1.5917,-.7622;-1.2821,1.8702,-2.0505;3.0833,-.177,.2741;.5015,-2.2261,.909;.2506,-2.0601,1.8229;-1.842,-1.032,-.0446;-1.5733,-.3265,-.6568;1.1388,-1.5129,.7039;-1.0145,-1.511,.1627;2.1264,-.1157,.1915;1.9314,-.1963,-.7719;1.2562,-.3865,-2.3573;.8744,-1.2677,-2.2837;.494,.2136,-2.213;-1.4968,.531,2.21;-2.2837,1.0682,2.3442;-1.7152,-.0426,1.4436;.3189,2.0069,.7221;1.0621,1.3839,.6384;-.3076,1.5497,1.322; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.6700307515 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 3.469e-02 Time for diagonalization 0.005 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 0.015 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8323,1.1709,-1.5667;-.4411,1.5917,-.7622;-1.2821,1.8702,-2.0505;3.0833,-.177,.2741;.5015,-2.2261,.909;.2506,-2.0601,1.8229;-1.842,-1.032,-.0446;-1.5733,-.3265,-.6568;1.1388,-1.5129,.7039;-1.0145,-1.511,.1627;2.1264,-.1157,.1915;1.9314,-.1963,-.7719;1.2562,-.3865,-2.3573;.8744,-1.2677,-2.2837;.494,.2136,-2.213;-1.4968,.531,2.21;-2.2837,1.0682,2.3442;-1.7152,-.0426,1.4436;.3189,2.0069,.7221;1.0621,1.3839,.6384;-.3076,1.5497,1.322; 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 1527 GEPOL Volume 819.6091 GEPOL Surface-area 662.3822 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00974023 396.67003075 -930.67977098 -1525.93906135 595.25929037 -0.05900139 -1064.67211816 530.66237793 2.00630789 34.999926615172 34.999926615172 69.999853230343 -35.076700863035 -3.126123068810 -38.202823931845 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3321 -530.2871 -530.1530 -530.0370 -530.0280 -529.8675 -529.8400 -30.5705 -30.2600 -30.1680 -29.9659 -29.9005 -29.6165 -29.4577 -16.3319 -16.1694 -15.8865 -15.8315 -15.7409 -15.5987 -15.5746 -13.3248 -12.9003 -12.6043 -12.1335 -12.0820 -11.9716 -11.4499 -10.2053 -10.1989 -10.0552 -9.9706 -9.9618 -9.8314 -9.7366 2.8039 4.3503 4.4579 4.9058 5.4114 6.5159 6.6334 8.0632 8.1105 8.8372 8.9761 9.2150 9.4771 9.6015 22.5128 22.7516 23.1350 23.5606 24.0453 24.2814 24.8877 25.1925 25.3842 25.5613 25.7977 26.3487 26.8657 27.4582 27.8931 28.0020 28.3313 28.7072 28.9057 30.1209 30.4645 31.0578 31.1860 31.7088 32.2696 32.7476 32.8896 33.4233 33.5336 34.7439 34.8479 36.0634 37.3143 39.0641 39.5070 46.3903 47.0817 48.1179 48.2217 48.2758 48.3382 48.4103 48.5825 48.6288 48.6795 48.7256 48.7577 48.8534 48.8881 49.1301 49.2264 49.2732 49.4057 49.6889 49.9445 50.6683 52.4602 53.1913 53.6867 53.8575 54.5445 55.1039 55.4554 67.8917 68.2713 68.6044 69.2799 69.7792 69.8745 70.3223 73.5324 73.8552 74.1164 74.3766 74.6256 74.7330 74.9064 686.7431 688.6402 692.3916 693.4416 694.8136 695.2359 696.4096 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901805 0.463721 0.470317 0.469889 -0.913764 0.456408 -0.940705 0.448872 0.457168 0.447877 -0.896479 0.467319 -0.909072 0.459842 0.464850 -0.914254 0.458476 0.449587 -0.939923 0.452085 0.449593 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9018 0.5363 0.5297 0.5301 8.9138 0.5436 8.9407 0.5511 0.5428 0.5521 8.8965 0.5327 8.9091 0.5402 0.5351 8.9143 0.5415 0.5504 8.9399 0.5479 0.5504 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9018 0.4637 0.4703 0.4699 -0.9138 0.4564 -0.9407 0.4489 0.4572 0.4479 -0.8965 0.4673 -0.9091 0.4598 0.4649 -0.9143 0.4585 0.4496 -0.9399 0.4521 0.4496 1.6790 0.8113 0.7648 0.7648 1.6217 0.7772 1.5963 0.8204 0.8159 0.8239 1.6882 0.8046 1.6378 0.7738 0.8071 1.6206 0.7743 0.8269 1.6037 0.8150 0.8250 1.6790 0.8113 0.7648 0.7648 1.6217 0.7772 1.5963 0.8204 0.8159 0.8239 1.6882 0.8046 1.6378 0.7738 0.8071 1.6206 0.7743 0.8269 1.6037 0.8150 0.8250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6305 0.7615 0.1106 0.1386 0.1770 0.7625 0.7755 0.6759 0.1397 0.7068 0.6860 0.1590 0.1382 0.6381 0.1123 0.1645 0.7729 0.6685 0.7759 0.6646 0.1483 0.7041 0.6776 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007775904 -533.957732474436 0.12744 0.20261 0.33005 0.57137 0.04049 0.61186 -0.12873 -0.16702 -0.29575 0.75549 1.92032 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8319,1.1692,-1.5639;-.4401,1.5895,-.7592;-1.2833,1.8688,-2.0459;3.086,-.1781,.2723;.5031,-2.2282,.9008;.2626,-2.0726,1.8198;-1.8401,-1.0309,-.0347;-1.572,-.3293,-.6513;1.1428,-1.5165,.6968;-1.0144,-1.5135,.1726;2.1289,-.1169,.1903;1.9334,-.1969,-.7732;1.2568,-.3838,-2.359;.8762,-1.2657,-2.286;.4941,.2159,-2.2135;-1.5087,.5422,2.2084;-2.2953,1.0825,2.332;-1.7213,-.0374,1.4436;.3189,2.0043,.7246;1.062,1.3814,.6395;-.3088,1.5475,1.3239; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.6288819308 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 3.467e-02 Time for diagonalization 0.005 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 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8319,1.1692,-1.5639;-.4401,1.5895,-.7592;-1.2833,1.8688,-2.0459;3.086,-.1781,.2723;.5031,-2.2282,.9008;.2626,-2.0726,1.8198;-1.8401,-1.0309,-.0347;-1.572,-.3293,-.6513;1.1428,-1.5165,.6968;-1.0144,-1.5135,.1726;2.1289,-.1169,.1903;1.9334,-.1969,-.7732;1.2568,-.3838,-2.359;.8762,-1.2657,-2.286;.4941,.2159,-2.2135;-1.5087,.5422,2.2084;-2.2953,1.0825,2.332;-1.7213,-.0374,1.4436;.3189,2.0043,.7246;1.062,1.3814,.6395;-.3088,1.5475,1.3239; 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 1530 GEPOL Volume 819.4556 GEPOL Surface-area 662.2251 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00983245 396.62888193 -930.63871438 -1525.86958148 595.23086710 -0.05896409 -1064.66791244 530.65807999 2.00631622 34.999928887010 34.999928887010 69.999857774020 -35.076316403030 -3.126203569203 -38.202519972234 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3295 -530.2864 -530.1562 -530.0401 -530.0219 -529.8678 -529.8317 -30.5688 -30.2582 -30.1646 -29.9620 -29.8965 -29.6130 -29.4510 -16.3318 -16.1699 -15.8873 -15.8283 -15.7440 -15.6012 -15.5797 -13.3216 -12.9009 -12.6036 -12.1265 -12.0736 -11.9725 -11.4463 -10.2041 -10.1979 -10.0551 -9.9687 -9.9576 -9.8294 -9.7324 2.8078 4.3604 4.4543 4.9030 5.4032 6.5187 6.6351 8.0677 8.1137 8.8461 8.9788 9.2229 9.4815 9.6115 22.5133 22.7476 23.1296 23.5727 24.0547 24.2823 24.8736 25.2003 25.3721 25.5589 25.7924 26.3441 26.8662 27.4431 27.8887 28.0043 28.3299 28.6855 28.9062 30.1228 30.4773 31.0672 31.1931 31.6972 32.2723 32.7477 32.8922 33.4245 33.5280 34.7402 34.8428 36.0619 37.3221 39.0694 39.4798 46.4018 47.0849 48.1199 48.2280 48.2835 48.3446 48.4144 48.5829 48.6311 48.6826 48.7246 48.7585 48.8460 48.8878 49.1378 49.2181 49.2778 49.4064 49.6805 49.9497 50.6922 52.4665 53.1888 53.6793 53.8545 54.5379 55.0890 55.4437 67.8887 68.2646 68.6147 69.2960 69.8018 69.8844 70.3382 73.5396 73.8771 74.1494 74.3862 74.6335 74.7308 74.9199 686.7568 688.6321 692.4097 693.4372 694.8280 695.2554 696.4323 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901865 0.463625 0.470246 0.469902 -0.913509 0.456787 -0.940903 0.448894 0.457374 0.448271 -0.896406 0.467304 -0.909246 0.459795 0.464875 -0.914879 0.458263 0.449880 -0.940158 0.452065 0.449686 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9019 0.5364 0.5298 0.5301 8.9135 0.5432 8.9409 0.5511 0.5426 0.5517 8.8964 0.5327 8.9092 0.5402 0.5351 8.9149 0.5417 0.5501 8.9402 0.5479 0.5503 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9019 0.4636 0.4702 0.4699 -0.9135 0.4568 -0.9409 0.4489 0.4574 0.4483 -0.8964 0.4673 -0.9092 0.4598 0.4649 -0.9149 0.4583 0.4499 -0.9402 0.4521 0.4497 1.6788 0.8115 0.7649 0.7648 1.6225 0.7767 1.5965 0.8203 0.8158 0.8239 1.6883 0.8045 1.6375 0.7738 0.8071 1.6199 0.7745 0.8267 1.6034 0.8150 0.8251 1.6788 0.8115 0.7649 0.7648 1.6225 0.7767 1.5965 0.8203 0.8158 0.8239 1.6883 0.8045 1.6375 0.7738 0.8071 1.6199 0.7745 0.8267 1.6034 0.8150 0.8251 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6302 0.7616 0.1103 0.1388 0.1774 0.7625 0.7753 0.6755 0.1411 0.7069 0.6845 0.1603 0.1384 0.6381 0.1122 0.1644 0.7729 0.6682 0.7760 0.6632 0.1490 0.7041 0.6768 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007770893 -533.957774943840 0.13958 0.20542 0.34501 0.55255 0.03506 0.58762 -0.13452 -0.16725 -0.30177 0.74524 1.89425 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8335,1.1692,-1.5637;-.4382,1.5896,-.761;-1.2842,1.8693,-2.0454;3.0859,-.1796,.2727;.5055,-2.23,.9008;.2681,-2.0767,1.8208;-1.8383,-1.0309,-.0334;-1.5744,-.3298,-.6526;1.1455,-1.5182,.6968;-1.0106,-1.5117,.1685;2.1289,-.1192,.1905;1.9336,-.197,-.773;1.2547,-.3832,-2.3595;.8743,-1.2646,-2.2845;.4926,.2165,-2.2128;-1.5113,.545,2.2078;-2.297,1.0865,2.3281;-1.7234,-.0365,1.4454;.3184,2.0034,.7244;1.0617,1.3802,.6427;-.3094,1.5494,1.3253; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.6076109092 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 3.469e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8335,1.1692,-1.5637;-.4382,1.5896,-.761;-1.2842,1.8693,-2.0454;3.0859,-.1796,.2727;.5055,-2.23,.9008;.2681,-2.0767,1.8208;-1.8383,-1.0309,-.0334;-1.5744,-.3298,-.6526;1.1455,-1.5182,.6968;-1.0106,-1.5117,.1685;2.1289,-.1192,.1905;1.9336,-.197,-.773;1.2547,-.3832,-2.3595;.8743,-1.2646,-2.2845;.4926,.2165,-2.2128;-1.5113,.545,2.2078;-2.297,1.0865,2.3281;-1.7234,-.0365,1.4454;.3184,2.0034,.7244;1.0617,1.3802,.6427;-.3094,1.5494,1.3253; 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 1532 GEPOL Volume 819.3751 GEPOL Surface-area 662.2139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00981213 396.60761091 -930.61742304 -1525.83264058 595.21521755 -0.05891249 -1064.67419878 530.66438665 2.00630422 34.999928604171 34.999928604171 69.999857208343 -35.077054610986 -3.126236118504 -38.203290729490 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3336 -530.2866 -530.1550 -530.0360 -530.0236 -529.8686 -529.8318 -30.5713 -30.2616 -30.1672 -29.9632 -29.9002 -29.6142 -29.4548 -16.3330 -16.1727 -15.8847 -15.8333 -15.7432 -15.6032 -15.5826 -13.3229 -12.9034 -12.6054 -12.1263 -12.0749 -11.9730 -11.4463 -10.2063 -10.1983 -10.0562 -9.9683 -9.9620 -9.8282 -9.7305 2.8086 4.3664 4.4540 4.9017 5.4046 6.5196 6.6327 8.0678 8.1164 8.8458 8.9789 9.2205 9.4834 9.6088 22.5068 22.7435 23.1291 23.5703 24.0569 24.2809 24.8740 25.2044 25.3689 25.5590 25.7994 26.3468 26.8691 27.4439 27.8885 28.0042 28.3364 28.6786 28.9115 30.1189 30.4762 31.0639 31.1962 31.6895 32.2734 32.7469 32.8892 33.4250 33.5298 34.7409 34.8379 36.0566 37.3027 39.0518 39.4679 46.4019 47.0819 48.1172 48.2289 48.2821 48.3442 48.4123 48.5800 48.6288 48.6795 48.7199 48.7563 48.8518 48.8851 49.1375 49.2175 49.2755 49.4013 49.6686 49.9535 50.6959 52.4624 53.1855 53.6798 53.8559 54.5352 55.0911 55.4290 67.8990 68.2621 68.6130 69.2774 69.8093 69.8755 70.3381 73.5617 73.8756 74.1507 74.3777 74.6226 74.7308 74.9362 686.7577 688.6277 692.4032 693.4340 694.8238 695.2413 696.4243 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901883 0.463696 0.470233 0.469978 -0.913789 0.456711 -0.940825 0.448911 0.457455 0.448253 -0.896303 0.467282 -0.909361 0.459743 0.464822 -0.914966 0.458242 0.450021 -0.940081 0.452077 0.449784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9019 0.5363 0.5298 0.5300 8.9138 0.5433 8.9408 0.5511 0.5425 0.5517 8.8963 0.5327 8.9094 0.5403 0.5352 8.9150 0.5418 0.5500 8.9401 0.5479 0.5502 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9019 0.4637 0.4702 0.4700 -0.9138 0.4567 -0.9408 0.4489 0.4575 0.4483 -0.8963 0.4673 -0.9094 0.4597 0.4648 -0.9150 0.4582 0.4500 -0.9401 0.4521 0.4498 1.6789 0.8114 0.7649 0.7647 1.6221 0.7767 1.5966 0.8202 0.8156 0.8239 1.6885 0.8046 1.6373 0.7739 0.8072 1.6198 0.7745 0.8266 1.6035 0.8149 0.8250 1.6789 0.8114 0.7649 0.7647 1.6221 0.7767 1.5966 0.8202 0.8156 0.8239 1.6885 0.8046 1.6373 0.7739 0.8072 1.6198 0.7745 0.8266 1.6035 0.8149 0.8250 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6302 0.7616 0.1102 0.1390 0.1773 0.7624 0.7755 0.6751 0.1409 0.7070 0.6847 0.1602 0.1386 0.6384 0.1118 0.1642 0.7729 0.6682 0.7760 0.6634 0.1489 0.7044 0.6768 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007768538 -533.957786933292 0.14618 0.20486 0.35104 0.55655 0.03697 0.59352 -0.13530 -0.16649 -0.30179 0.75271 1.91323 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8335,1.1692,-1.5637;-.4382,1.5896,-.761;-1.2842,1.8693,-2.0454;3.0859,-.1796,.2727;.5055,-2.23,.9008;.2681,-2.0767,1.8208;-1.8383,-1.0309,-.0334;-1.5744,-.3298,-.6526;1.1455,-1.5182,.6968;-1.0106,-1.5117,.1685;2.1289,-.1192,.1905;1.9336,-.197,-.773;1.2547,-.3832,-2.3595;.8743,-1.2646,-2.2845;.4926,.2165,-2.2128;-1.5113,.545,2.2078;-2.297,1.0865,2.3281;-1.7234,-.0365,1.4454;.3184,2.0034,.7244;1.0617,1.3802,.6427;-.3094,1.5494,1.3253; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.6076109092 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 3.469e-02 Time for diagonalization 0.005 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 0.023 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8335,1.1692,-1.5637;-.4382,1.5896,-.761;-1.2842,1.8693,-2.0454;3.0859,-.1796,.2727;.5055,-2.23,.9008;.2681,-2.0767,1.8208;-1.8383,-1.0309,-.0334;-1.5744,-.3298,-.6526;1.1455,-1.5182,.6968;-1.0106,-1.5117,.1685;2.1289,-.1192,.1905;1.9336,-.197,-.773;1.2547,-.3832,-2.3595;.8743,-1.2646,-2.2845;.4926,.2165,-2.2128;-1.5113,.545,2.2078;-2.297,1.0865,2.3281;-1.7234,-.0365,1.4454;.3184,2.0034,.7244;1.0617,1.3802,.6427;-.3094,1.5494,1.3253; 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 1532 GEPOL Volume 819.3751 GEPOL Surface-area 662.2139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00979197 396.60761091 -930.61740287 -1525.83137514 595.21397226 -0.05891281 -1064.67283597 530.66304401 2.00630673 34.999928602595 34.999928602595 69.999857205190 -35.077017140698 -3.126234642188 -38.203251782885 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3315 -530.2858 -530.1530 -530.0368 -530.0181 -529.8672 -529.8310 -30.5706 -30.2610 -30.1661 -29.9625 -29.8990 -29.6138 -29.4539 -16.3326 -16.1723 -15.8841 -15.8319 -15.7428 -15.6028 -15.5820 -13.3224 -12.9031 -12.6044 -12.1258 -12.0740 -11.9727 -11.4458 -10.2057 -10.1979 -10.0553 -9.9681 -9.9603 -9.8277 -9.7303 2.8089 4.3670 4.4543 4.9021 5.4050 6.5200 6.6332 8.0682 8.1168 8.8467 8.9792 9.2208 9.4838 9.6094 22.5072 22.7437 23.1295 23.5707 24.0573 24.2812 24.8742 25.2049 25.3691 25.5593 25.8005 26.3470 26.8695 27.4444 27.8888 28.0048 28.3366 28.6792 28.9120 30.1194 30.4766 31.0645 31.1971 31.6900 32.2741 32.7473 32.8902 33.4259 33.5301 34.7416 34.8385 36.0570 37.3030 39.0525 39.4683 46.4026 47.0824 48.1179 48.2292 48.2829 48.3448 48.4130 48.5804 48.6293 48.6799 48.7205 48.7571 48.8518 48.8857 49.1383 49.2177 49.2763 49.4019 49.6691 49.9541 50.6965 52.4629 53.1860 53.6802 53.8563 54.5359 55.0919 55.4292 67.8997 68.2623 68.6141 69.2779 69.8097 69.8761 70.3384 73.5622 73.8764 74.1515 74.3781 74.6229 74.7309 74.9368 686.7594 688.6289 692.4055 693.4352 694.8250 695.2425 696.4259 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901873 0.463692 0.470228 0.469972 -0.913807 0.456717 -0.940812 0.448907 0.457451 0.448241 -0.896275 0.467268 -0.909345 0.459730 0.464815 -0.914899 0.458205 0.450013 -0.940067 0.452058 0.449781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9019 0.5363 0.5298 0.5300 8.9138 0.5433 8.9408 0.5511 0.5425 0.5518 8.8963 0.5327 8.9093 0.5403 0.5352 8.9149 0.5418 0.5500 8.9401 0.5479 0.5502 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9019 0.4637 0.4702 0.4700 -0.9138 0.4567 -0.9408 0.4489 0.4575 0.4482 -0.8963 0.4673 -0.9093 0.4597 0.4648 -0.9149 0.4582 0.4500 -0.9401 0.4521 0.4498 1.6789 0.8114 0.7649 0.7647 1.6220 0.7767 1.5966 0.8202 0.8156 0.8239 1.6885 0.8046 1.6373 0.7739 0.8072 1.6199 0.7745 0.8267 1.6035 0.8149 0.8250 1.6789 0.8114 0.7649 0.7647 1.6220 0.7767 1.5966 0.8202 0.8156 0.8239 1.6885 0.8046 1.6373 0.7739 0.8072 1.6199 0.7745 0.8267 1.6035 0.8149 0.8250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6302 0.7616 0.1102 0.1390 0.1773 0.7625 0.7755 0.6751 0.1408 0.7070 0.6848 0.1601 0.1387 0.6384 0.1118 0.1642 0.7729 0.6682 0.7761 0.6634 0.1490 0.7044 0.6768 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007768538 -533.957766771226 0.14618 0.20471 0.35089 0.55655 0.03705 0.59360 -0.13530 -0.16641 -0.30171 0.75267 1.91313