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:-2.6215,.569,-.5991;-2.8057,1.1466,-1.3468;-2.1206,1.1334,.0337;1.9135,-1.1405,-2.5401;-1.2132,2.0783,1.1677;-1.7514,2.0978,1.9644;-.857,-1.4077,-1.3351;-1.489,-.686,-1.1295;-.4537,1.4968,1.3923;-.592,-1.7407,-.4514;1.3862,-.3716,-2.3004;.5374,-.748,-1.947;2.6338,.7365,-.219;2.6326,1.6827,-.397;2.1852,.3306,-1.0053;-.2454,-2.0951,1.2706;-1.1509,-1.9778,1.5916;.19,-1.2395,1.4729;.8464,.3796,1.6881;1.5497,.522,.9977;1.2785,.513,2.5379; 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 381.5807718801 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 0.005 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 0.014 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:-2.6215,.569,-.5991;-2.8057,1.1466,-1.3468;-2.1206,1.1334,.0337;1.9135,-1.1405,-2.5401;-1.2132,2.0783,1.1677;-1.7514,2.0978,1.9644;-.857,-1.4077,-1.3351;-1.489,-.686,-1.1295;-.4537,1.4968,1.3923;-.592,-1.7407,-.4514;1.3862,-.3716,-2.3004;.5374,-.748,-1.947;2.6338,.7365,-.219;2.6326,1.6827,-.397;2.1852,.3306,-1.0053;-.2454,-2.0951,1.2706;-1.1509,-1.9778,1.5916;.19,-1.2395,1.4729;.8464,.3796,1.6881;1.5497,.522,.9977;1.2785,.513,2.5379; 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 1520 GEPOL Volume 816.4047 GEPOL Surface-area 669.3808 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00665316 381.58077188 -915.58742504 -1496.48692429 580.89949925 -0.06361380 -1064.69040550 530.68375234 2.00626155 35.000009978558 35.000009978558 70.000019957116 -35.083816262776 -3.127623005170 -38.211439267946 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 -530.3598 -530.0651 -530.0475 -530.0421 -529.9495 -529.9450 -529.6846 -30.5465 -30.1699 -30.1208 -30.0331 -29.6957 -29.6087 -29.3152 -16.1979 -15.9017 -15.8667 -15.7989 -15.7616 -15.7476 -15.5494 -13.2813 -12.9789 -12.7459 -12.2701 -11.8649 -11.8333 -11.3860 -10.2191 -10.0112 -9.9416 -9.9230 -9.8712 -9.8203 -9.6733 3.1039 4.2992 4.5561 4.7687 5.3205 5.5067 6.8021 7.9600 8.2424 8.6496 9.4112 9.7037 9.9234 10.4222 22.2750 22.4561 23.2797 23.2995 23.7283 24.0805 24.5751 24.8798 25.4163 25.9382 26.0358 26.2712 26.7656 27.2364 27.6542 27.8144 28.0641 28.7521 28.8578 29.3547 30.7937 31.2144 31.6435 31.8289 32.3952 32.5039 32.7725 32.9732 33.6018 33.8659 34.0729 35.1823 35.9997 37.6117 40.3770 46.9087 47.8225 48.1027 48.2433 48.2762 48.3726 48.4329 48.5223 48.6166 48.6920 48.7038 48.7469 48.8429 48.8907 48.9685 49.1168 49.2208 49.3837 49.4999 49.6174 50.8921 51.6689 52.5314 53.3663 53.5556 53.9743 54.2705 55.3281 67.9432 68.7418 69.0450 69.1899 69.2921 70.0748 71.0427 74.1449 74.6135 75.2104 75.3538 75.7562 76.4305 76.8234 687.4068 689.2527 691.1487 694.4349 695.3062 696.0991 696.7359 -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 -0.919914 0.456357 0.458116 0.456597 -0.915581 0.458875 -0.955335 0.449656 0.465573 0.447443 -0.924035 0.463122 -0.918833 0.459919 0.465380 -0.913492 0.456019 0.462372 -0.900153 0.477472 0.470442 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 8.9199 0.5436 0.5419 0.5434 8.9156 0.5411 8.9553 0.5503 0.5344 0.5526 8.9240 0.5369 8.9188 0.5401 0.5346 8.9135 0.5440 0.5376 8.9002 0.5225 0.5296 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 -0.9199 0.4564 0.4581 0.4566 -0.9156 0.4589 -0.9553 0.4497 0.4656 0.4474 -0.9240 0.4631 -0.9188 0.4599 0.4654 -0.9135 0.4560 0.4624 -0.9002 0.4775 0.4704 1.6155 0.7756 0.8175 0.7751 1.6268 0.7736 1.5850 0.8256 0.8069 0.8266 1.6172 0.8148 1.6277 0.7725 0.8107 1.6270 0.7767 0.8099 1.6947 0.7970 0.7632 1.6155 0.7756 0.8175 0.7751 1.6268 0.7736 1.5850 0.8256 0.8069 0.8266 1.6172 0.8148 1.6277 0.7725 0.8107 1.6270 0.7767 0.8099 1.6947 0.7970 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7773 0.6572 0.1515 0.1603 0.7761 0.7748 0.6624 0.6743 0.6774 0.1823 0.1435 0.1503 0.6323 0.1751 0.7732 0.6359 0.1861 0.7767 0.6702 0.1381 0.6085 0.7613 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006847791 -533.957759856514 0.05426 0.17488 0.22913 1.34195 0.17790 1.51985 1.52165 0.26907 1.79071 2.35989 5.99837 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:-2.6228,.5727,-.605;-2.791,1.1514,-1.3546;-2.1223,1.1305,.0333;1.9124,-1.1365,-2.5429;-1.2132,2.0778,1.1649;-1.7523,2.0955,1.9612;-.8589,-1.4042,-1.3334;-1.4923,-.6826,-1.1314;-.4536,1.4976,1.3909;-.6015,-1.7385,-.4491;1.3844,-.3684,-2.3043;.5371,-.7457,-1.9497;2.6319,.7354,-.2199;2.6337,1.6813,-.397;2.1838,.3321,-1.0066;-.241,-2.0958,1.2723;-1.1388,-2.0003,1.6089;.1821,-1.2364,1.4831;.8466,.3786,1.6891;1.5491,.5208,.998;1.2795,.5143,2.5382; 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 381.5490407216 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 0.005 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 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.6228,.5727,-.605;-2.791,1.1514,-1.3546;-2.1223,1.1305,.0333;1.9124,-1.1365,-2.5429;-1.2132,2.0778,1.1649;-1.7523,2.0955,1.9612;-.8589,-1.4042,-1.3334;-1.4923,-.6826,-1.1314;-.4536,1.4976,1.3909;-.6015,-1.7385,-.4491;1.3844,-.3684,-2.3043;.5371,-.7457,-1.9497;2.6319,.7354,-.2199;2.6337,1.6813,-.397;2.1838,.3321,-1.0066;-.241,-2.0958,1.2723;-1.1388,-2.0003,1.6089;.1821,-1.2364,1.4831;.8466,.3786,1.6891;1.5491,.5208,.998;1.2795,.5143,2.5382; 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 1522 GEPOL Volume 816.1382 GEPOL Surface-area 669.2544 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00666519 381.54904072 -915.55570591 -1496.42697435 580.87126844 -0.06359565 -1064.70292995 530.69626476 2.00623784 35.000015425481 35.000015425481 70.000030850963 -35.085762943800 -3.127729989723 -38.213492933523 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 -530.3593 -530.0616 -530.0510 -530.0149 -529.9435 -529.9415 -529.6768 -30.5492 -30.1754 -30.1237 -30.0449 -29.7024 -29.6162 -29.3203 -16.1974 -15.8999 -15.8701 -15.8099 -15.7726 -15.7553 -15.5498 -13.2793 -12.9835 -12.7472 -12.2633 -11.8694 -11.8382 -11.3864 -10.2196 -10.0125 -9.9412 -9.9235 -9.8715 -9.8223 -9.6717 3.1144 4.3074 4.5590 4.7789 5.3249 5.5134 6.8149 7.9621 8.2562 8.6611 9.4155 9.7125 9.9245 10.4235 22.2582 22.4695 23.2799 23.3279 23.7356 24.0941 24.5781 24.8860 25.4232 25.9362 26.0361 26.2974 26.7785 27.2396 27.6602 27.8222 28.0672 28.7583 28.8687 29.3655 30.7941 31.2123 31.6613 31.8194 32.3885 32.5174 32.7699 32.9824 33.5976 33.8678 34.0598 35.1871 35.9840 37.6097 40.4036 46.9074 47.8214 48.1013 48.2368 48.2717 48.3683 48.4309 48.5197 48.6125 48.6875 48.7011 48.7432 48.8426 48.8862 48.9642 49.1195 49.2154 49.3781 49.4956 49.6136 50.8991 51.6929 52.5192 53.3761 53.5665 53.9665 54.2765 55.3565 68.0380 68.8354 69.0733 69.1850 69.2916 70.0708 71.0884 74.1516 74.6113 75.2290 75.3780 75.7938 76.4264 76.8380 687.4113 689.2709 691.1517 694.4584 695.3001 696.0998 696.7344 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 -0.919616 0.456420 0.458100 0.456620 -0.915419 0.458883 -0.955519 0.449714 0.465491 0.447315 -0.923865 0.462989 -0.918645 0.459946 0.465338 -0.913724 0.455917 0.462271 -0.900140 0.477497 0.470425 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 8.9196 0.5436 0.5419 0.5434 8.9154 0.5411 8.9555 0.5503 0.5345 0.5527 8.9239 0.5370 8.9186 0.5401 0.5347 8.9137 0.5441 0.5377 8.9001 0.5225 0.5296 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 -0.9196 0.4564 0.4581 0.4566 -0.9154 0.4589 -0.9555 0.4497 0.4655 0.4473 -0.9239 0.4630 -0.9186 0.4599 0.4653 -0.9137 0.4559 0.4623 -0.9001 0.4775 0.4704 1.6160 0.7755 0.8176 0.7751 1.6270 0.7736 1.5846 0.8255 0.8070 0.8268 1.6173 0.8150 1.6278 0.7725 0.8108 1.6264 0.7765 0.8100 1.6946 0.7969 0.7632 1.6160 0.7755 0.8176 0.7751 1.6270 0.7736 1.5846 0.8255 0.8070 0.8268 1.6173 0.8150 1.6278 0.7725 0.8108 1.6264 0.7765 0.8100 1.6946 0.7969 0.7632 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7772 0.6574 0.1520 0.1602 0.7761 0.7748 0.6628 0.6739 0.6783 0.1817 0.1432 0.1496 0.6330 0.1747 0.7732 0.6364 0.1859 0.7769 0.6703 0.1382 0.6087 0.7613 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006841049 -533.957834128459 0.05960 0.17477 0.23436 1.32451 0.18126 1.50577 1.54406 0.26807 1.81213 2.36772 6.01827 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:-2.6242,.5806,-.6157;-2.7687,1.1583,-1.3709;-2.1204,1.1307,.026;1.908,-1.1298,-2.5491;-1.2143,2.0771,1.1618;-1.7551,2.0908,1.9573;-.8639,-1.4011,-1.3277;-1.4967,-.6777,-1.1293;-.4548,1.4979,1.3889;-.6061,-1.7304,-.4426;1.3785,-.363,-2.3108;.534,-.7418,-1.9528;2.6279,.7335,-.2203;2.6345,1.6795,-.396;2.1804,.3339,-1.0082;-.2345,-2.1034,1.2798;-1.1231,-2.0248,1.638;.1822,-1.2399,1.4864;.8447,.3757,1.6919;1.5458,.518,.9994;1.2788,.5154,2.5398; 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 381.3693268459 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 3.012e-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:-2.6242,.5806,-.6157;-2.7687,1.1583,-1.3709;-2.1204,1.1307,.026;1.908,-1.1298,-2.5491;-1.2143,2.0771,1.1618;-1.7551,2.0908,1.9573;-.8639,-1.4011,-1.3277;-1.4967,-.6777,-1.1293;-.4548,1.4979,1.3889;-.6061,-1.7304,-.4426;1.3785,-.363,-2.3108;.534,-.7418,-1.9528;2.6279,.7335,-.2203;2.6345,1.6795,-.396;2.1804,.3339,-1.0082;-.2345,-2.1034,1.2798;-1.1231,-2.0248,1.638;.1822,-1.2399,1.4864;.8447,.3757,1.6919;1.5458,.518,.9994;1.2788,.5154,2.5398; 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 1525 GEPOL Volume 816.4714 GEPOL Surface-area 669.9096 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00665287 381.36932685 -915.37597972 -1496.06119252 580.68521280 -0.06375239 -1064.71037176 530.70371888 2.00622369 35.000019690766 35.000019690766 70.000039381531 -35.086674438214 -3.127658682304 -38.214333120519 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 -530.3601 -530.0641 -530.0533 -530.0052 -529.9477 -529.9471 -529.6735 -30.5496 -30.1812 -30.1267 -30.0477 -29.7104 -29.6225 -29.3253 -16.1975 -15.8980 -15.8700 -15.8200 -15.7813 -15.7618 -15.5474 -13.2763 -12.9802 -12.7491 -12.2562 -11.8757 -11.8424 -11.3927 -10.2200 -10.0159 -9.9451 -9.9263 -9.8717 -9.8252 -9.6725 3.1176 4.3118 4.5584 4.7759 5.3257 5.5140 6.8108 7.9624 8.2592 8.6639 9.4147 9.7167 9.9113 10.4117 22.2644 22.4925 23.2854 23.3428 23.7476 24.1210 24.5749 24.8954 25.4304 25.9323 26.0422 26.3115 26.7876 27.2428 27.6553 27.8358 28.0681 28.7599 28.8719 29.3608 30.7924 31.2064 31.6759 31.8160 32.3697 32.5145 32.7548 32.9668 33.5901 33.8640 34.0473 35.1896 35.9648 37.6182 40.4457 46.9009 47.8147 48.0993 48.2305 48.2664 48.3632 48.4265 48.5202 48.6099 48.6886 48.6981 48.7397 48.8396 48.8848 48.9581 49.1204 49.2060 49.3801 49.4964 49.6034 50.9136 51.7233 52.5089 53.3809 53.5786 53.9522 54.2869 55.3929 68.0650 68.8714 69.0874 69.1631 69.2840 70.0585 71.1302 74.1572 74.6437 75.2183 75.3647 75.7554 76.3755 76.7930 687.4076 689.2686 691.1487 694.4547 695.2813 696.0861 696.7179 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 -0.919275 0.456566 0.458179 0.456716 -0.915179 0.458884 -0.955680 0.449819 0.465354 0.446847 -0.923500 0.462658 -0.918359 0.460054 0.465186 -0.914316 0.455964 0.462248 -0.900067 0.477503 0.470400 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 8.9193 0.5434 0.5418 0.5433 8.9152 0.5411 8.9557 0.5502 0.5346 0.5532 8.9235 0.5373 8.9184 0.5399 0.5348 8.9143 0.5440 0.5378 8.9001 0.5225 0.5296 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 -0.9193 0.4566 0.4582 0.4567 -0.9152 0.4589 -0.9557 0.4498 0.4654 0.4468 -0.9235 0.4627 -0.9184 0.4601 0.4652 -0.9143 0.4560 0.4622 -0.9001 0.4775 0.4704 1.6168 0.7754 0.8176 0.7750 1.6274 0.7735 1.5840 0.8255 0.8071 0.8273 1.6177 0.8154 1.6281 0.7724 0.8110 1.6251 0.7764 0.8099 1.6946 0.7969 0.7632 1.6168 0.7754 0.8176 0.7750 1.6274 0.7735 1.5840 0.8255 0.8071 0.8273 1.6177 0.8154 1.6281 0.7724 0.8110 1.6251 0.7764 0.8099 1.6946 0.7969 0.7632 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7771 0.6574 0.1528 0.1601 0.7761 0.7748 0.6634 0.6732 0.6797 0.1808 0.1429 0.1487 0.6344 0.1741 0.7732 0.6373 0.1855 0.7771 0.6702 0.1382 0.6091 0.7614 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006833277 -533.957909096513 0.09216 0.17464 0.26680 1.31591 0.18666 1.50257 1.55553 0.26644 1.82197 2.37665 6.04097 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:-2.6247,.6077,-.6513;-2.7021,1.1818,-1.423;-2.123,1.1415,.0053;1.8915,-1.112,-2.5682;-1.2168,2.0752,1.1535;-1.7644,2.0798,1.9447;-.876,-1.3913,-1.3094;-1.5109,-.667,-1.1177;-.4603,1.4947,1.384;-.6271,-1.7223,-.424;1.3599,-.3471,-2.3283;.524,-.7282,-1.9577;2.6183,.7282,-.2217;2.6364,1.6753,-.3905;2.1692,.3403,-1.0129;-.2067,-2.1236,1.2965;-1.0764,-2.1013,1.7146;.1877,-1.2509,1.508;.84,.3695,1.698;1.538,.5106,1.0027;1.2767,.5188,2.5431; 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 380.8474878235 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 3.033e-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:-2.6247,.6077,-.6513;-2.7021,1.1818,-1.423;-2.123,1.1415,.0053;1.8915,-1.112,-2.5682;-1.2168,2.0752,1.1535;-1.7644,2.0798,1.9447;-.876,-1.3913,-1.3094;-1.5109,-.667,-1.1177;-.4603,1.4947,1.384;-.6271,-1.7223,-.424;1.3599,-.3471,-2.3283;.524,-.7282,-1.9577;2.6183,.7282,-.2217;2.6364,1.6753,-.3905;2.1692,.3403,-1.0129;-.2067,-2.1236,1.2965;-1.0764,-2.1013,1.7146;.1877,-1.2509,1.508;.84,.3695,1.698;1.538,.5106,1.0027;1.2767,.5188,2.5431; 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 1526 GEPOL Volume 818.4349 GEPOL Surface-area 672.1469 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00658500 380.84748782 -914.85407283 -1495.05090369 580.19683087 -0.06410196 -1064.69553745 530.68895245 2.00625156 35.000011311688 35.000011311688 70.000022623377 -35.084783354521 -3.127204329995 -38.211987684516 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 -530.3606 -530.0829 -530.0615 -529.9735 -529.9585 -529.9574 -529.6628 -30.5460 -30.1879 -30.1252 -30.0073 -29.7169 -29.6205 -29.3216 -16.1956 -15.8962 -15.8643 -15.8025 -15.7841 -15.7594 -15.5395 -13.2643 -12.9628 -12.7498 -12.2222 -11.8873 -11.8474 -11.3965 -10.2212 -10.0231 -9.9466 -9.9280 -9.8666 -9.8238 -9.6682 3.1203 4.3138 4.5468 4.7241 5.3184 5.4987 6.7795 7.9578 8.2550 8.6473 9.4035 9.7279 9.8842 10.3804 22.2531 22.5484 23.2968 23.3701 23.7939 24.1923 24.5674 24.9031 25.4389 25.9061 26.0546 26.2886 26.7994 27.2414 27.6160 27.8535 28.0472 28.7717 28.8574 29.3530 30.7398 31.2040 31.6875 31.7958 32.3067 32.4909 32.7162 32.9418 33.5495 33.8538 33.9741 35.1811 35.9008 37.5969 40.5001 46.8722 47.8133 48.0955 48.2220 48.2604 48.3600 48.4220 48.5323 48.6135 48.6933 48.7000 48.7371 48.8549 48.8952 48.9506 49.1300 49.1855 49.3828 49.4993 49.5883 50.9437 51.8009 52.4846 53.4027 53.6158 53.9211 54.3189 55.4758 68.0516 68.8385 69.0352 69.0546 69.2430 70.0329 71.2164 74.0856 74.6071 75.1340 75.3402 75.7129 76.2757 76.6924 687.3796 689.2544 691.1458 694.4152 695.2326 696.0523 696.6758 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 -0.918011 0.456709 0.458379 0.456919 -0.914753 0.458951 -0.956583 0.450146 0.465064 0.445739 -0.922692 0.461893 -0.917828 0.460410 0.464799 -0.914867 0.455635 0.462009 -0.899720 0.477463 0.470338 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 8.9180 0.5433 0.5416 0.5431 8.9148 0.5410 8.9566 0.5499 0.5349 0.5543 8.9227 0.5381 8.9178 0.5396 0.5352 8.9149 0.5444 0.5380 8.8997 0.5225 0.5297 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 -0.9180 0.4567 0.4584 0.4569 -0.9148 0.4590 -0.9566 0.4501 0.4651 0.4457 -0.9227 0.4619 -0.9178 0.4604 0.4648 -0.9149 0.4556 0.4620 -0.8997 0.4775 0.4703 1.6193 0.7752 0.8175 0.7748 1.6280 0.7734 1.5817 0.8253 0.8074 0.8284 1.6184 0.8163 1.6285 0.7721 0.8114 1.6228 0.7768 0.8098 1.6948 0.7968 0.7633 1.6193 0.7752 0.8175 0.7748 1.6280 0.7734 1.5817 0.8253 0.8074 0.8284 1.6184 0.8163 1.6285 0.7721 0.8114 1.6228 0.7768 0.8098 1.6948 0.7968 0.7633 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7770 0.6575 0.1552 0.1598 0.7760 0.7749 0.6644 0.6708 0.6828 0.1785 0.1423 0.1465 0.6375 0.1724 0.7729 0.6394 0.1842 0.7778 0.6701 0.1380 0.6103 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006806430 -533.958001196113 0.14273 0.17691 0.31964 1.26851 0.19825 1.46676 1.60956 0.26426 1.87382 2.40099 6.10283 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:-2.6207,.6144,-.6594;-2.6956,1.1855,-1.431;-2.121,1.15,-.0027;1.886,-1.1076,-2.5731;-1.2175,2.0749,1.1536;-1.7673,2.0773,1.9432;-.8771,-1.3933,-1.3025;-1.5104,-.6672,-1.1113;-.4621,1.4922,1.3836;-.6245,-1.723,-.4173;1.3538,-.3441,-2.3294;.5199,-.7276,-1.9566;2.6167,.7274,-.2221;2.6358,1.675,-.3883;2.1661,.342,-1.0139;-.2025,-2.131,1.3032;-1.0709,-2.1019,1.7153;.1956,-1.2593,1.5102;.8382,.3673,1.6983;1.5356,.5097,1.0028;1.2748,.5188,2.543; 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 380.8249765604 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 3.038e-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:-2.6207,.6144,-.6594;-2.6956,1.1855,-1.431;-2.121,1.15,-.0027;1.886,-1.1076,-2.5731;-1.2175,2.0749,1.1536;-1.7673,2.0773,1.9432;-.8771,-1.3933,-1.3025;-1.5104,-.6672,-1.1113;-.4621,1.4922,1.3836;-.6245,-1.723,-.4173;1.3538,-.3441,-2.3294;.5199,-.7276,-1.9566;2.6167,.7274,-.2221;2.6358,1.675,-.3883;2.1661,.342,-1.0139;-.2025,-2.131,1.3032;-1.0709,-2.1019,1.7153;.1956,-1.2593,1.5102;.8382,.3673,1.6983;1.5356,.5097,1.0028;1.2748,.5188,2.543; 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 818.5530 GEPOL Surface-area 672.4136 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00659430 380.82497656 -914.83157086 -1494.99804974 580.16647889 -0.06410770 -1064.71125571 530.70466141 2.00622179 35.000009302399 35.000009302399 70.000018604798 -35.086422950773 -3.127266452996 -38.213689403769 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 -530.3622 -530.0766 -530.0606 -530.0037 -529.9711 -529.9574 -529.6596 -30.5480 -30.1901 -30.1285 -30.0303 -29.7239 -29.6292 -29.3236 -16.1967 -15.8954 -15.8635 -15.8286 -15.7919 -15.7689 -15.5455 -13.2653 -12.9624 -12.7501 -12.2332 -11.8892 -11.8480 -11.4010 -10.2226 -10.0216 -9.9487 -9.9315 -9.8767 -9.8354 -9.6667 3.1208 4.3172 4.5487 4.7345 5.3219 5.5039 6.7862 7.9577 8.2529 8.6414 9.4024 9.7256 9.8787 10.3749 22.2594 22.5612 23.3009 23.3772 23.7925 24.1982 24.5710 24.9068 25.4447 25.9046 26.0580 26.3038 26.7968 27.2422 27.6074 27.8569 28.0458 28.7747 28.8363 29.3458 30.7282 31.2131 31.6978 31.8044 32.3216 32.4875 32.7006 32.9327 33.5504 33.8558 33.9875 35.1855 35.9042 37.5983 40.4963 46.8726 47.8032 48.0953 48.2213 48.2598 48.3601 48.4227 48.5333 48.6131 48.6906 48.6950 48.7298 48.8372 48.8896 48.9497 49.1292 49.1792 49.3813 49.4948 49.5864 50.9341 51.7845 52.4966 53.4062 53.6166 53.9166 54.3231 55.4683 68.0629 68.8790 69.0529 69.0863 69.2512 70.0322 71.2291 74.0929 74.6236 75.1237 75.3484 75.6904 76.2612 76.6704 687.3753 689.2469 691.1487 694.3765 695.2280 696.0486 696.6704 -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 -0.918513 0.456839 0.458629 0.456904 -0.914705 0.458972 -0.956361 0.450304 0.465054 0.445674 -0.922613 0.461791 -0.917594 0.460336 0.464673 -0.915642 0.455956 0.462257 -0.899646 0.477357 0.470328 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 8.9185 0.5432 0.5414 0.5431 8.9147 0.5410 8.9564 0.5497 0.5349 0.5543 8.9226 0.5382 8.9176 0.5397 0.5353 8.9156 0.5440 0.5377 8.8996 0.5226 0.5297 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 -0.9185 0.4568 0.4586 0.4569 -0.9147 0.4590 -0.9564 0.4503 0.4651 0.4457 -0.9226 0.4618 -0.9176 0.4603 0.4647 -0.9156 0.4560 0.4623 -0.8996 0.4774 0.4703 1.6187 0.7751 0.8172 0.7749 1.6281 0.7734 1.5819 0.8251 0.8074 0.8283 1.6184 0.8164 1.6288 0.7722 0.8115 1.6219 0.7765 0.8097 1.6949 0.7969 0.7633 1.6187 0.7751 0.8172 0.7749 1.6281 0.7734 1.5819 0.8251 0.8074 0.8283 1.6184 0.8164 1.6288 0.7722 0.8115 1.6219 0.7765 0.8097 1.6949 0.7969 0.7633 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7768 0.6571 0.1551 0.1600 0.7760 0.7748 0.6643 0.6706 0.6833 0.1784 0.1423 0.1459 0.6377 0.1722 0.7730 0.6397 0.1842 0.7775 0.6702 0.1379 0.6105 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006805648 -533.958047899783 0.15000 0.17572 0.32573 1.27586 0.19963 1.47548 1.59858 0.26350 1.86208 2.39802 6.09529 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:-2.6155,.6329,-.6799;-2.6678,1.1979,-1.4564;-2.1163,1.166,-.0204;1.8717,-1.0976,-2.5824;-1.2201,2.0733,1.1521;-1.7735,2.0719,1.939;-.8822,-1.3947,-1.2884;-1.5118,-.6648,-1.0987;-.4656,1.4887,1.3814;-.6235,-1.7224,-.4043;1.339,-.3365,-2.3319;.5095,-.7237,-1.9537;2.6121,.7259,-.2229;2.6324,1.6742,-.3854;2.16,.3439,-1.0155;-.1876,-2.1449,1.3102;-1.0483,-2.1287,1.7377;.2053,-1.2717,1.5188;.834,.3642,1.6996;1.5306,.5058,1.0034;1.2707,.5198,2.5434; 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 380.7474262766 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 3.047e-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:-2.6155,.6329,-.6799;-2.6678,1.1979,-1.4564;-2.1163,1.166,-.0204;1.8717,-1.0976,-2.5824;-1.2201,2.0733,1.1521;-1.7735,2.0719,1.939;-.8822,-1.3947,-1.2884;-1.5118,-.6648,-1.0987;-.4656,1.4887,1.3814;-.6235,-1.7224,-.4043;1.339,-.3365,-2.3319;.5095,-.7237,-1.9537;2.6121,.7259,-.2229;2.6324,1.6742,-.3854;2.16,.3439,-1.0155;-.1876,-2.1449,1.3102;-1.0483,-2.1287,1.7377;.2053,-1.2717,1.5188;.834,.3642,1.6996;1.5306,.5058,1.0034;1.2707,.5198,2.5434; 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 1529 GEPOL Volume 819.2037 GEPOL Surface-area 673.2810 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00659903 380.74742628 -914.75402531 -1494.84059716 580.08657185 -0.06421641 -1064.70979803 530.70319900 2.00622457 35.000002581366 35.000002581366 70.000005162731 -35.086422660305 -3.127212483224 -38.213635143529 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 -530.3631 -530.0799 -530.0601 -529.9966 -529.9613 -529.9601 -529.6579 -30.5479 -30.1903 -30.1280 -30.0298 -29.7248 -29.6314 -29.3212 -16.1976 -15.8974 -15.8637 -15.8301 -15.7933 -15.7681 -15.5543 -13.2613 -12.9533 -12.7497 -12.2263 -11.8912 -11.8483 -11.4028 -10.2233 -10.0220 -9.9489 -9.9322 -9.8749 -9.8362 -9.6648 3.1230 4.3246 4.5484 4.7281 5.3264 5.5047 6.7857 7.9591 8.2515 8.6327 9.4047 9.7332 9.8699 10.3609 22.2623 22.5873 23.3071 23.3945 23.8005 24.2178 24.5753 24.9120 25.4501 25.8982 26.0609 26.3098 26.8013 27.2472 27.5911 27.8622 28.0332 28.7724 28.8193 29.3475 30.7074 31.2436 31.7023 31.8188 32.3215 32.4794 32.6788 32.9244 33.5484 33.8627 33.9838 35.1788 35.8975 37.5984 40.4870 46.8685 47.8015 48.0931 48.2273 48.2588 48.3631 48.4238 48.5398 48.6207 48.6851 48.6943 48.7276 48.8309 48.8961 48.9512 49.1289 49.1740 49.3793 49.4936 49.5859 50.9422 51.7921 52.5072 53.4139 53.6296 53.9047 54.3343 55.4813 68.0539 68.8951 69.0485 69.1147 69.2495 70.0321 71.2958 74.0618 74.6352 75.0888 75.3635 75.6614 76.2269 76.6274 687.3712 689.2506 691.1582 694.3473 695.2237 696.0374 696.6676 -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 -0.918443 0.456804 0.458711 0.456914 -0.914734 0.459070 -0.956746 0.450349 0.465062 0.445576 -0.922546 0.461532 -0.917467 0.460393 0.464484 -0.915225 0.456082 0.462097 -0.899459 0.477234 0.470311 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 8.9184 0.5432 0.5413 0.5431 8.9147 0.5409 8.9567 0.5497 0.5349 0.5544 8.9225 0.5385 8.9175 0.5396 0.5355 8.9152 0.5439 0.5379 8.8995 0.5228 0.5297 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 -0.9184 0.4568 0.4587 0.4569 -0.9147 0.4591 -0.9567 0.4503 0.4651 0.4456 -0.9225 0.4615 -0.9175 0.4604 0.4645 -0.9152 0.4561 0.4621 -0.8995 0.4772 0.4703 1.6189 0.7751 0.8170 0.7749 1.6280 0.7733 1.5812 0.8251 0.8074 0.8286 1.6183 0.8167 1.6289 0.7721 0.8117 1.6224 0.7764 0.8097 1.6952 0.7970 0.7633 1.6189 0.7751 0.8170 0.7749 1.6280 0.7733 1.5812 0.8251 0.8074 0.8286 1.6183 0.8167 1.6289 0.7721 0.8117 1.6224 0.7764 0.8097 1.6952 0.7970 0.7633 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7769 0.6568 0.1555 0.1601 0.7761 0.7747 0.6641 0.6701 0.6833 0.1783 0.1425 0.1460 0.6381 0.1718 0.7729 0.6403 0.1838 0.7775 0.6708 0.1374 0.6111 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006800989 -533.958093044832 0.17822 0.17529 0.35351 1.26407 0.19936 1.46343 1.60595 0.26585 1.87180 2.40213 6.10574 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:-2.6042,.6656,-.7143;-2.6061,1.22,-1.5032;-2.1159,1.1932,-.0407;1.8433,-1.0788,-2.5987;-1.2216,2.0714,1.1497;-1.785,2.0644,1.9294;-.8896,-1.401,-1.2625;-1.5115,-.6631,-1.0781;-.4729,1.4788,1.3793;-.6243,-1.7264,-.3792;1.31,-.3239,-2.3299;.4896,-.7211,-1.9415;2.6041,.7235,-.2256;2.6253,1.6732,-.3795;2.1449,.3495,-1.0179;-.1607,-2.1698,1.3189;-1.0109,-2.1657,1.7654;.2273,-1.2948,1.5271;.827,.358,1.7002;1.5218,.5034,1.0036;1.2622,.5231,2.543; 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 380.7844250861 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 3.058e-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:-2.6042,.6656,-.7143;-2.6061,1.22,-1.5032;-2.1159,1.1932,-.0407;1.8433,-1.0788,-2.5987;-1.2216,2.0714,1.1497;-1.785,2.0644,1.9294;-.8896,-1.401,-1.2625;-1.5115,-.6631,-1.0781;-.4729,1.4788,1.3793;-.6243,-1.7264,-.3792;1.31,-.3239,-2.3299;.4896,-.7211,-1.9415;2.6041,.7235,-.2256;2.6253,1.6732,-.3795;2.1449,.3495,-1.0179;-.1607,-2.1698,1.3189;-1.0109,-2.1657,1.7654;.2273,-1.2948,1.5271;.827,.358,1.7002;1.5218,.5034,1.0036;1.2622,.5231,2.543; 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 1523 GEPOL Volume 819.8104 GEPOL Surface-area 674.4106 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00665378 380.78442509 -914.79107887 -1494.91343720 580.12235833 -0.06449456 -1064.70390272 530.69724893 2.00623596 34.999993028928 34.999993028928 69.999986057857 -35.085555381173 -3.127129556120 -38.212684937293 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 -530.3674 -530.0803 -530.0619 -530.0013 -529.9716 -529.9602 -529.6600 -30.5493 -30.1831 -30.1202 -30.0410 -29.7108 -29.6356 -29.3150 -16.1982 -15.9026 -15.8644 -15.8362 -15.7877 -15.7589 -15.5702 -13.2546 -12.9384 -12.7455 -12.2250 -11.8940 -11.8456 -11.4079 -10.2257 -10.0192 -9.9472 -9.9322 -9.8756 -9.8400 -9.6642 3.1214 4.3299 4.5353 4.7178 5.3248 5.5023 6.7818 7.9613 8.2405 8.6269 9.4052 9.7442 9.8632 10.3441 22.2567 22.6282 23.3149 23.4296 23.7954 24.2355 24.5803 24.9087 25.4423 25.8937 26.0579 26.3097 26.7988 27.2324 27.5520 27.8692 28.0036 28.7196 28.8453 29.3515 30.6818 31.2668 31.6813 31.8548 32.3446 32.4524 32.6433 32.9199 33.5356 33.8818 33.9815 35.1884 35.8927 37.5825 40.5000 46.8708 47.7992 48.0908 48.2377 48.2599 48.3804 48.4263 48.5460 48.6411 48.6754 48.6948 48.7292 48.8220 48.9039 48.9610 49.1215 49.1776 49.3833 49.4974 49.5921 50.9314 51.7798 52.4798 53.4223 53.6396 53.8973 54.3375 55.5038 68.0422 68.8952 69.0287 69.0573 69.2605 70.0299 71.3689 74.0147 74.6198 75.0596 75.4020 75.6234 76.1791 76.5891 687.3643 689.2441 691.1743 694.3080 695.2342 696.0352 696.6786 -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 -0.918909 0.456733 0.458902 0.456833 -0.914883 0.459234 -0.956964 0.450230 0.465099 0.445897 -0.922804 0.461341 -0.917470 0.460327 0.464358 -0.914448 0.456335 0.462080 -0.899195 0.476969 0.470334 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 8.9189 0.5433 0.5411 0.5432 8.9149 0.5408 8.9570 0.5498 0.5349 0.5541 8.9228 0.5387 8.9175 0.5397 0.5356 8.9144 0.5437 0.5379 8.8992 0.5230 0.5297 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 -0.9189 0.4567 0.4589 0.4568 -0.9149 0.4592 -0.9570 0.4502 0.4651 0.4459 -0.9228 0.4613 -0.9175 0.4603 0.4644 -0.9144 0.4563 0.4621 -0.8992 0.4770 0.4703 1.6182 0.7752 0.8166 0.7750 1.6279 0.7731 1.5806 0.8251 0.8075 0.8287 1.6177 0.8169 1.6288 0.7722 0.8118 1.6238 0.7761 0.8096 1.6954 0.7973 0.7633 1.6182 0.7752 0.8166 0.7750 1.6279 0.7731 1.5806 0.8251 0.8075 0.8287 1.6177 0.8169 1.6288 0.7722 0.8118 1.6238 0.7761 0.8096 1.6954 0.7973 0.7633 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7769 0.6560 0.1556 0.1606 0.7761 0.7745 0.6635 0.6699 0.6821 0.1791 0.1430 0.1469 0.6375 0.1717 0.7730 0.6405 0.1835 0.7774 0.6716 0.1366 0.6117 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006801660 -533.958143762779 0.21445 0.17588 0.39033 1.25516 0.19369 1.44884 1.61159 0.27171 1.88330 2.40797 6.12057 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:-2.5991,.6629,-.7097;-2.6178,1.2175,-1.4935;-2.1095,1.1935,-.04;1.8433,-1.0811,-2.5938;-1.2206,2.0728,1.1512;-1.784,2.0662,1.9308;-.887,-1.404,-1.2657;-1.5093,-.6667,-1.0825;-.4717,1.4803,1.3804;-.6244,-1.7302,-.3816;1.3111,-.3263,-2.3239;.4895,-.7236,-1.9372;2.6047,.7251,-.2251;2.6225,1.6744,-.3812;2.1454,.3477,-1.0159;-.1619,-2.1659,1.3117;-1.0157,-2.1589,1.7538;.2261,-1.2914,1.5229;.827,.3598,1.6991;1.5231,.5039,1.0033;1.2613,.5233,2.5426; 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 381.0578842579 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 3.049e-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:-2.5991,.6629,-.7097;-2.6178,1.2175,-1.4935;-2.1095,1.1935,-.04;1.8433,-1.0811,-2.5938;-1.2206,2.0728,1.1512;-1.784,2.0662,1.9308;-.887,-1.404,-1.2657;-1.5093,-.6667,-1.0825;-.4717,1.4803,1.3804;-.6244,-1.7302,-.3816;1.3111,-.3263,-2.3239;.4895,-.7236,-1.9372;2.6047,.7251,-.2251;2.6225,1.6744,-.3812;2.1454,.3477,-1.0159;-.1619,-2.1659,1.3117;-1.0157,-2.1589,1.7538;.2261,-1.2914,1.5229;.827,.3598,1.6991;1.5231,.5039,1.0033;1.2613,.5233,2.5426; 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 1523 GEPOL Volume 819.2650 GEPOL Surface-area 673.6629 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00673348 381.05788426 -915.06461774 -1495.46033167 580.39571394 -0.06432572 -1064.71380475 530.70707127 2.00621748 34.999993393719 34.999993393719 69.999986787438 -35.086947235433 -3.127399434820 -38.214346670254 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 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8.2580 8.6392 9.4195 9.7591 9.8815 10.3622 22.2490 22.6215 23.3112 23.4268 23.7832 24.2192 24.5786 24.9051 25.4454 25.8964 26.0557 26.3055 26.8066 27.2313 27.5659 27.8675 28.0056 28.7317 28.8448 29.3658 30.6987 31.2849 31.6882 31.8689 32.3634 32.4746 32.6539 32.9486 33.5626 33.8927 33.9848 35.1847 35.9067 37.5826 40.4944 46.8882 47.8053 48.0906 48.2368 48.2603 48.3833 48.4259 48.5443 48.6386 48.6743 48.6952 48.7234 48.8220 48.8981 48.9618 49.1214 49.1846 49.3794 49.4930 49.6009 50.9342 51.7642 52.4978 53.4121 53.6330 53.9021 54.3232 55.4896 68.0443 68.9298 69.0334 69.1672 69.2828 70.0451 71.4076 74.0252 74.6526 75.0964 75.4460 75.6946 76.2452 76.6282 687.3850 689.2584 691.1934 694.3448 695.2663 696.0475 696.7165 -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 -0.919284 0.456469 0.459021 0.456711 -0.914994 0.459257 -0.957204 0.450448 0.465246 0.446224 -0.923104 0.461507 -0.917676 0.460245 0.464456 -0.914088 0.456494 0.462110 -0.899227 0.477027 0.470362 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 8.9193 0.5435 0.5410 0.5433 8.9150 0.5407 8.9572 0.5496 0.5348 0.5538 8.9231 0.5385 8.9177 0.5398 0.5355 8.9141 0.5435 0.5379 8.8992 0.5230 0.5296 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 -0.9193 0.4565 0.4590 0.4567 -0.9150 0.4593 -0.9572 0.4504 0.4652 0.4462 -0.9231 0.4615 -0.9177 0.4602 0.4645 -0.9141 0.4565 0.4621 -0.8992 0.4770 0.4704 1.6174 0.7753 0.8166 0.7751 1.6278 0.7731 1.5807 0.8249 0.8074 0.8285 1.6174 0.8167 1.6286 0.7723 0.8117 1.6247 0.7760 0.8096 1.6955 0.7973 0.7632 1.6174 0.7753 0.8166 0.7751 1.6278 0.7731 1.5807 0.8249 0.8074 0.8285 1.6174 0.8167 1.6286 0.7723 0.8117 1.6247 0.7760 0.8096 1.6955 0.7973 0.7632 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7770 0.6557 0.1550 0.1610 0.7762 0.7744 0.6632 0.6702 0.6809 0.1800 0.1432 0.1480 0.6364 0.1722 0.7731 0.6399 0.1838 0.7772 0.6714 0.1367 0.6113 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006809464 -533.958153657216 0.19172 0.17451 0.36623 1.25357 0.19102 1.44459 1.60882 0.27483 1.88365 2.40190 6.10514 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:-2.5963,.6692,-.7143;-2.6006,1.2205,-1.5019;-2.1026,1.1963,-.0454;1.8371,-1.0767,-2.5948;-1.2208,2.0733,1.1513;-1.7857,2.0639,1.9298;-.8893,-1.4059,-1.2615;-1.5109,-.6682,-1.0799;-.472,1.4809,1.3803;-.6271,-1.7316,-.3769;1.304,-.324,-2.3211;.4842,-.7247,-1.9335;2.6015,.7256,-.2254;2.6201,1.675,-.3808;2.1405,.3492,-1.0158;-.1555,-2.1693,1.3106;-1.0081,-2.1678,1.7569;.2288,-1.293,1.5222;.8253,.3592,1.6995;1.5213,.5028,1.0036;1.2592,.5248,2.5428; 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 381.1734096401 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 3.046e-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 0.006 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:-2.5963,.6692,-.7143;-2.6006,1.2205,-1.5019;-2.1026,1.1963,-.0454;1.8371,-1.0767,-2.5948;-1.2208,2.0733,1.1513;-1.7857,2.0639,1.9298;-.8893,-1.4059,-1.2615;-1.5109,-.6682,-1.0799;-.472,1.4809,1.3803;-.6271,-1.7316,-.3769;1.304,-.324,-2.3211;.4842,-.7247,-1.9335;2.6015,.7256,-.2254;2.6201,1.675,-.3808;2.1405,.3492,-1.0158;-.1555,-2.1693,1.3106;-1.0081,-2.1678,1.7569;.2288,-1.293,1.5222;.8253,.3592,1.6995;1.5213,.5028,1.0036;1.2592,.5248,2.5428; 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 1521 GEPOL Volume 819.1422 GEPOL Surface-area 673.7049 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00678362 381.17340964 -915.18019326 -1495.68576255 580.50556929 -0.06437213 -1064.70961859 530.70283497 2.00622561 34.999992801526 34.999992801526 69.999985603053 -35.086529061358 -3.127434009917 -38.213963071275 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 -530.3677 -530.0725 -530.0606 -530.0124 -529.9482 -529.9453 -529.6594 -30.5517 -30.1864 -30.1249 -30.0405 -29.7128 -29.6316 -29.3150 -16.2006 -15.9044 -15.8652 -15.8236 -15.7931 -15.7632 -15.5798 -13.2577 -12.9445 -12.7489 -12.2273 -11.8948 -11.8424 -11.4056 -10.2261 -10.0169 -9.9462 -9.9299 -9.8703 -9.8370 -9.6635 3.1262 4.3435 4.5468 4.7117 5.3370 5.5021 6.8005 7.9657 8.2620 8.6440 9.4272 9.7653 9.8877 10.3677 22.2451 22.6242 23.3101 23.4283 23.7791 24.2204 24.5745 24.9040 25.4458 25.8965 26.0555 26.2962 26.8072 27.2341 27.5646 27.8743 27.9998 28.7298 28.8546 29.3673 30.7023 31.3035 31.6832 31.8798 32.3686 32.4687 32.6521 32.9622 33.5703 33.9039 33.9774 35.1779 35.9118 37.5774 40.5083 46.8944 47.8071 48.0897 48.2380 48.2603 48.3833 48.4267 48.5451 48.6410 48.6788 48.6962 48.7245 48.8254 48.8993 48.9649 49.1220 49.1886 49.3815 49.4950 49.6035 50.9353 51.7582 52.4949 53.4052 53.6267 53.9027 54.3167 55.5005 68.0386 68.9231 69.0366 69.1666 69.2940 70.0473 71.4218 74.0273 74.6816 75.1034 75.4464 75.6946 76.2616 76.6378 687.3918 689.2638 691.2048 694.3634 695.2860 696.0522 696.7326 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 -0.919147 0.456445 0.458819 0.456663 -0.915018 0.459263 -0.957232 0.450311 0.465280 0.446424 -0.923293 0.461570 -0.917799 0.460198 0.464546 -0.913989 0.456546 0.462213 -0.899229 0.477052 0.470378 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 8.9191 0.5436 0.5412 0.5433 8.9150 0.5407 8.9572 0.5497 0.5347 0.5536 8.9233 0.5384 8.9178 0.5398 0.5355 8.9140 0.5435 0.5378 8.8992 0.5229 0.5296 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 -0.9191 0.4564 0.4588 0.4567 -0.9150 0.4593 -0.9572 0.4503 0.4653 0.4464 -0.9233 0.4616 -0.9178 0.4602 0.4645 -0.9140 0.4565 0.4622 -0.8992 0.4771 0.4704 1.6176 0.7754 0.8168 0.7751 1.6278 0.7731 1.5807 0.8251 0.8073 0.8284 1.6172 0.8166 1.6284 0.7723 0.8117 1.6250 0.7759 0.8094 1.6955 0.7973 0.7632 1.6176 0.7754 0.8168 0.7751 1.6278 0.7731 1.5807 0.8251 0.8073 0.8284 1.6172 0.8166 1.6284 0.7723 0.8117 1.6250 0.7759 0.8094 1.6955 0.7973 0.7632 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7771 0.6558 0.1550 0.1611 0.7762 0.7744 0.6631 0.6703 0.6802 0.1805 0.1434 0.1486 0.6358 0.1725 0.7731 0.6395 0.1839 0.7772 0.6712 0.1368 0.6112 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006814032 -533.958168843590 0.20515 0.17470 0.37984 1.24476 0.18911 1.43387 1.60519 0.27573 1.88093 2.39544 6.08873 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:-2.5963,.6692,-.7143;-2.6006,1.2205,-1.5019;-2.1026,1.1963,-.0454;1.8371,-1.0767,-2.5948;-1.2208,2.0733,1.1513;-1.7857,2.0639,1.9298;-.8893,-1.4059,-1.2615;-1.5109,-.6682,-1.0799;-.472,1.4809,1.3803;-.6271,-1.7316,-.3769;1.304,-.324,-2.3211;.4842,-.7247,-1.9335;2.6015,.7256,-.2254;2.6201,1.675,-.3808;2.1405,.3492,-1.0158;-.1555,-2.1693,1.3106;-1.0081,-2.1678,1.7569;.2288,-1.293,1.5222;.8253,.3592,1.6995;1.5213,.5028,1.0036;1.2592,.5248,2.5428; 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 381.1734096401 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 3.046e-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:-2.5963,.6692,-.7143;-2.6006,1.2205,-1.5019;-2.1026,1.1963,-.0454;1.8371,-1.0767,-2.5948;-1.2208,2.0733,1.1513;-1.7857,2.0639,1.9298;-.8893,-1.4059,-1.2615;-1.5109,-.6682,-1.0799;-.472,1.4809,1.3803;-.6271,-1.7316,-.3769;1.304,-.324,-2.3211;.4842,-.7247,-1.9335;2.6015,.7256,-.2254;2.6201,1.675,-.3808;2.1405,.3492,-1.0158;-.1555,-2.1693,1.3106;-1.0081,-2.1678,1.7569;.2288,-1.293,1.5222;.8253,.3592,1.6995;1.5213,.5028,1.0036;1.2592,.5248,2.5428; 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 1521 GEPOL Volume 819.1422 GEPOL Surface-area 673.7049 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00680604 381.17340964 -915.18021568 -1495.68699905 580.50678337 -0.06437284 -1064.71112250 530.70431646 2.00622284 34.999992801324 34.999992801324 69.999985602648 -35.086570969612 -3.127435655111 -38.214006624723 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 -530.3683 -530.0732 -530.0599 -530.0170 -529.9527 -529.9488 -529.6585 -30.5521 -30.1869 -30.1255 -30.0421 -29.7138 -29.6322 -29.3152 -16.2009 -15.9044 -15.8653 -15.8251 -15.7944 -15.7640 -15.5798 -13.2581 -12.9452 -12.7493 -12.2283 -11.8958 -11.8427 -11.4061 -10.2263 -10.0171 -9.9466 -9.9304 -9.8723 -9.8381 -9.6632 3.1259 4.3433 4.5465 4.7110 5.3367 5.5018 6.7999 7.9654 8.2618 8.6434 9.4269 9.7650 9.8874 10.3674 22.2448 22.6242 23.3099 23.4278 23.7786 24.2202 24.5743 24.9037 25.4456 25.8959 26.0553 26.2952 26.8065 27.2337 27.5639 27.8740 27.9996 28.7293 28.8541 29.3672 30.7015 31.3027 31.6824 31.8795 32.3682 32.4679 32.6516 32.9618 33.5696 33.9035 33.9767 35.1772 35.9114 37.5771 40.5079 46.8939 47.8060 48.0895 48.2377 48.2601 48.3823 48.4266 48.5447 48.6407 48.6780 48.6960 48.7242 48.8241 48.8986 48.9644 49.1220 49.1881 49.3808 49.4939 49.6033 50.9347 51.7579 52.4944 53.4048 53.6266 53.9022 54.3167 55.4993 68.0380 68.9224 69.0359 69.1655 69.2939 70.0471 71.4217 74.0264 74.6811 75.1029 75.4456 75.6947 76.2615 76.6375 687.3906 689.2613 691.2033 694.3603 695.2843 696.0517 696.7322 -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 -0.919258 0.456470 0.458877 0.456672 -0.915007 0.459256 -0.957227 0.450341 0.465282 0.446434 -0.923315 0.461567 -0.917816 0.460200 0.464553 -0.914042 0.456568 0.462237 -0.899238 0.477061 0.470384 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 8.9193 0.5435 0.5411 0.5433 8.9150 0.5407 8.9572 0.5497 0.5347 0.5536 8.9233 0.5384 8.9178 0.5398 0.5354 8.9140 0.5434 0.5378 8.8992 0.5229 0.5296 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 -0.9193 0.4565 0.4589 0.4567 -0.9150 0.4593 -0.9572 0.4503 0.4653 0.4464 -0.9233 0.4616 -0.9178 0.4602 0.4646 -0.9140 0.4566 0.4622 -0.8992 0.4771 0.4704 1.6175 0.7754 0.8168 0.7751 1.6278 0.7731 1.5807 0.8250 0.8073 0.8284 1.6171 0.8167 1.6284 0.7723 0.8117 1.6250 0.7759 0.8094 1.6955 0.7972 0.7632 1.6175 0.7754 0.8168 0.7751 1.6278 0.7731 1.5807 0.8250 0.8073 0.8284 1.6171 0.8167 1.6284 0.7723 0.8117 1.6250 0.7759 0.8094 1.6955 0.7972 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7771 0.6557 0.1550 0.1611 0.7762 0.7745 0.6631 0.6703 0.6802 0.1806 0.1434 0.1486 0.6358 0.1725 0.7731 0.6395 0.1839 0.7771 0.6711 0.1368 0.6111 0.7615 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006814032 -533.958191260376 0.20515 0.17478 0.37993 1.24476 0.18912 1.43389 1.60519 0.27586 1.88105 2.39556 6.08904