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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9859,-1.3725,1.8042;-1.3161,-.622,1.2538;-1.5024,-2.1325,1.5152;.9487,1.6456,-.055;.0198,-.0411,-1.9271;2.0972,-1.496,1.4666;-1.8152,.6846,.2595;-1.6213,.3349,-.6312;1.5318,.2364,-1.0051;2.3736,.224,-1.4771;-1.0984,1.3334,.4091;1.5656,-.5162,-.3619;-.8912,-.1541,-2.2688;-1.0578,.6453,-2.7833;.4603,2.3189,.4596;.7669,2.2052,1.3647;1.4807,-1.7486,.7717;.5861,-1.6316,1.174; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.4143126768 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 3.232e-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 0.016 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9859,-1.3725,1.8042;-1.3161,-.622,1.2538;-1.5024,-2.1325,1.5152;.9487,1.6456,-.055;.0198,-.0411,-1.9271;2.0972,-1.496,1.4666;-1.8152,.6846,.2595;-1.6213,.3349,-.6312;1.5318,.2364,-1.0051;2.3736,.224,-1.4771;-1.0984,1.3334,.4091;1.5656,-.5162,-.3619;-.8912,-.1541,-2.2688;-1.0578,.6453,-2.7833;.4603,2.3189,.4596;.7669,2.2052,1.3647;1.4807,-1.7486,.7717;.5861,-1.6316,1.174; 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 1339 GEPOL Volume 707.2795 GEPOL Surface-area 583.0533 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71816107 296.41431268 -754.13247375 -1221.15694416 467.02447040 -0.05718316 -912.57061253 454.85245145 2.00630031 29.999979181233 29.999979181233 59.999958362465 -30.067508222232 -2.678527852569 -32.746036074802 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3104 -530.0769 -530.0347 -530.0157 -530.0052 -529.8209 -30.4974 -30.1241 -30.0760 -29.9443 -29.6266 -29.4561 -16.2264 -15.8752 -15.8440 -15.7889 -15.7602 -15.5510 -13.1097 -12.8655 -12.3640 -12.1798 -11.9767 -11.5329 -10.1927 -9.9861 -9.9541 -9.9466 -9.8662 -9.7534 3.0830 4.5054 4.7557 4.8776 5.4222 6.6603 7.9066 8.3803 8.4973 9.2159 9.6558 9.8810 22.4111 22.5319 23.4018 23.8093 23.9838 24.6071 25.0579 25.7633 26.0067 26.3629 26.5663 27.0834 27.5030 27.8841 28.2637 28.7213 29.0686 30.8207 30.9329 31.2018 31.8038 32.0317 32.5944 33.2548 33.7034 33.9659 34.0865 36.9085 37.0956 39.0503 47.2010 47.8475 48.0595 48.1992 48.3221 48.4661 48.5557 48.5973 48.7077 48.7413 48.8337 48.9401 48.9731 49.2222 49.3048 49.5020 49.5673 50.9817 51.4124 51.6447 53.5695 54.1488 54.3197 55.6547 67.9870 68.5459 68.7860 68.9621 69.4528 70.2707 73.7161 73.9387 74.5803 74.7714 75.3376 76.0380 687.5190 688.8568 692.3359 694.8022 695.1989 696.2920 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918746 0.458595 0.457878 0.459444 0.458732 0.459972 -0.941189 0.445192 -0.901048 0.469642 0.445496 0.472818 -0.913926 0.456578 -0.912625 0.457550 -0.916354 0.461992 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9187 0.5414 0.5421 0.5406 0.5413 0.5400 8.9412 0.5548 8.9010 0.5304 0.5545 0.5272 8.9139 0.5434 8.9126 0.5425 8.9164 0.5380 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9187 0.4586 0.4579 0.4594 0.4587 0.4600 -0.9412 0.4452 -0.9010 0.4696 0.4455 0.4728 -0.9139 0.4566 -0.9126 0.4575 -0.9164 0.4620 1.6218 0.8190 0.7743 0.8120 0.8127 0.7725 1.5996 0.8278 1.6865 0.7649 0.8275 0.8015 1.6210 0.7762 1.6239 0.7752 1.6279 0.8141 1.6218 0.8190 0.7743 0.8120 0.8127 0.7725 1.5996 0.8278 1.6865 0.7649 0.8275 0.8015 1.6210 0.7762 1.6239 0.7752 1.6279 0.8141 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6465 0.7756 0.1679 0.1722 0.1296 0.6795 0.1327 0.6778 0.7735 0.6903 0.6885 0.1385 0.7624 0.6218 0.1405 0.1766 0.7775 0.7767 0.6465 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005864819 -457.676413220891 1.83168 0.25748 2.08916 0.01658 -0.05000 -0.03341 -0.07860 -0.05042 -0.12903 2.09341 5.32103 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9836,-1.3722,1.8012;-1.3171,-.6198,1.2553;-1.5015,-2.13,1.5124;.9518,1.6508,-.0581;.0177,-.0464,-1.9272;2.0935,-1.4962,1.4714;-1.816,.6855,.2611;-1.6274,.3409,-.6333;1.5318,.2374,-1.0083;2.3737,.2286,-1.4747;-1.0971,1.3318,.4062;1.5681,-.5109,-.359;-.8943,-.1569,-2.2648;-1.0561,.6392,-2.7807;.4612,2.3176,.4625;.7697,2.1951,1.3652;1.4827,-1.7463,.7712;.5854,-1.6346,1.1685; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.5004173881 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 3.235e-02 Time for diagonalization 0.004 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 0.016 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9836,-1.3722,1.8012;-1.3171,-.6198,1.2553;-1.5015,-2.13,1.5124;.9518,1.6508,-.0581;.0177,-.0464,-1.9272;2.0935,-1.4962,1.4714;-1.816,.6855,.2611;-1.6274,.3409,-.6333;1.5318,.2374,-1.0083;2.3737,.2286,-1.4747;-1.0971,1.3318,.4062;1.5681,-.5109,-.359;-.8943,-.1569,-2.2648;-1.0561,.6392,-2.7807;.4612,2.3176,.4625;.7697,2.1951,1.3652;1.4827,-1.7463,.7712;.5854,-1.6346,1.1685; 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 1338 GEPOL Volume 707.1080 GEPOL Surface-area 582.8816 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71825230 296.50041739 -754.21866969 -1221.32624879 467.10757910 -0.05699980 -912.59271142 454.87445912 2.00625182 29.999978392486 29.999978392486 59.999956784972 -30.069807533818 -2.678699483141 -32.748507016959 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3073 -530.0782 -530.0400 -530.0248 -530.0056 -529.8216 -30.5069 -30.1344 -30.0853 -29.9662 -29.6381 -29.4654 -16.2395 -15.8752 -15.8443 -15.7948 -15.7724 -15.5434 -13.1186 -12.8788 -12.3770 -12.1897 -11.9833 -11.5369 -10.1921 -9.9914 -9.9582 -9.9498 -9.8781 -9.7520 3.0888 4.5160 4.7674 4.8868 5.4367 6.6741 7.9133 8.3764 8.5029 9.2139 9.6550 9.8795 22.3936 22.5238 23.3993 23.8115 23.9716 24.5972 25.0609 25.7750 26.0103 26.3694 26.5826 27.0913 27.5060 27.9017 28.2949 28.7379 29.0840 30.8051 30.9224 31.2161 31.8031 32.0338 32.6054 33.2773 33.6972 33.9753 34.0900 36.9276 37.1070 39.0411 47.2091 47.8464 48.0509 48.1898 48.3134 48.4560 48.5463 48.5880 48.7009 48.7336 48.8252 48.9400 48.9717 49.2169 49.2909 49.4993 49.5527 50.9655 51.3966 51.6556 53.5726 54.1470 54.3142 55.6541 68.0079 68.5240 68.8288 68.9847 69.4927 70.3428 73.7500 73.9232 74.5825 74.7783 75.3594 76.0581 687.5241 688.8583 692.3193 694.7903 695.1987 696.2971 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918880 0.458675 0.457879 0.459373 0.458823 0.459998 -0.941185 0.445354 -0.901259 0.469398 0.445420 0.472780 -0.913918 0.456689 -0.912360 0.457572 -0.916468 0.462107 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9189 0.5413 0.5421 0.5406 0.5412 0.5400 8.9412 0.5546 8.9013 0.5306 0.5546 0.5272 8.9139 0.5433 8.9124 0.5424 8.9165 0.5379 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9189 0.4587 0.4579 0.4594 0.4588 0.4600 -0.9412 0.4454 -0.9013 0.4694 0.4454 0.4728 -0.9139 0.4567 -0.9124 0.4576 -0.9165 0.4621 1.6219 0.8190 0.7742 0.8120 0.8127 0.7724 1.5998 0.8275 1.6861 0.7650 0.8275 0.8015 1.6212 0.7759 1.6243 0.7752 1.6279 0.8140 1.6219 0.8190 0.7742 0.8120 0.8127 0.7724 1.5998 0.8275 1.6861 0.7650 0.8275 0.8015 1.6212 0.7759 1.6243 0.7752 1.6279 0.8140 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6464 0.7756 0.1681 0.1723 0.1294 0.6799 0.1324 0.6782 0.7735 0.6904 0.6887 0.1384 0.7626 0.6218 0.1405 0.1766 0.7774 0.7767 0.6464 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005866300 -457.676534522620 1.82894 0.25512 2.08406 0.01527 -0.04964 -0.03437 -0.08312 -0.05047 -0.13358 2.08862 5.30885 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9852,-1.3694,1.7968;-1.32,-.6188,1.2492;-1.4992,-2.1287,1.5067;.9549,1.6483,-.0536;.0144,-.0475,-1.9245;2.0952,-1.4962,1.4701;-1.82,.6897,.2602;-1.6246,.3401,-.6312;1.5342,.2386,-1.0092;2.3761,.2331,-1.4731;-1.0971,1.331,.4062;1.5672,-.5151,-.3655;-.8968,-.1617,-2.2615;-1.0587,.6329,-2.7772;.464,2.316,.4648;.7702,2.1892,1.3676;1.4815,-1.7439,.7721;.5865,-1.6239,1.1717; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.5567763541 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 3.234e-02 Time for diagonalization 0.006 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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9852,-1.3694,1.7968;-1.32,-.6188,1.2492;-1.4992,-2.1287,1.5067;.9549,1.6483,-.0536;.0144,-.0475,-1.9245;2.0952,-1.4962,1.4701;-1.82,.6897,.2602;-1.6246,.3401,-.6312;1.5342,.2386,-1.0092;2.3761,.2331,-1.4731;-1.0971,1.331,.4062;1.5672,-.5151,-.3655;-.8968,-.1617,-2.2615;-1.0587,.6329,-2.7772;.464,2.316,.4648;.7702,2.1892,1.3676;1.4815,-1.7439,.7721;.5865,-1.6239,1.1717; 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 1339 GEPOL Volume 706.9926 GEPOL Surface-area 582.7446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71823500 296.55677635 -754.27501136 -1221.41407455 467.13906320 -0.05713279 -912.59776374 454.87952873 2.00624057 29.999979405497 29.999979405497 59.999958810994 -30.070566922137 -2.678752559245 -32.749319481382 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3000 -530.0741 -530.0367 -530.0245 -530.0048 -529.8248 -30.5103 -30.1397 -30.0910 -29.9780 -29.6427 -29.4714 -16.2482 -15.8724 -15.8397 -15.7917 -15.7728 -15.5356 -13.1191 -12.8802 -12.3854 -12.2009 -11.9898 -11.5464 -10.1957 -9.9856 -9.9603 -9.9509 -9.8813 -9.7573 3.0891 4.5246 4.7735 4.8911 5.4458 6.6799 7.9192 8.3844 8.5036 9.2143 9.6549 9.8846 22.3881 22.5327 23.3900 23.8097 23.9703 24.6084 25.0668 25.7908 26.0249 26.3812 26.5961 27.1059 27.5260 27.9100 28.3039 28.7362 29.0939 30.8182 30.9195 31.2218 31.8103 32.0441 32.6149 33.2872 33.7027 33.9840 34.0982 36.9384 37.0906 39.0662 47.2014 47.8493 48.0413 48.1895 48.3083 48.4552 48.5400 48.5843 48.6999 48.7354 48.8239 48.9422 48.9727 49.2126 49.2896 49.4927 49.5504 50.9688 51.3990 51.6538 53.5621 54.1427 54.3095 55.6715 68.0268 68.5504 68.8540 69.0242 69.5514 70.3945 73.7714 73.9227 74.5886 74.7791 75.3484 76.0257 687.5343 688.8730 692.3321 694.8056 695.2148 696.3026 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918776 0.458594 0.457892 0.459202 0.458676 0.459888 -0.940938 0.445283 -0.901319 0.469344 0.445193 0.472717 -0.913293 0.456779 -0.912257 0.457415 -0.916590 0.462189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9188 0.5414 0.5421 0.5408 0.5413 0.5401 8.9409 0.5547 8.9013 0.5307 0.5548 0.5273 8.9133 0.5432 8.9123 0.5426 8.9166 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9188 0.4586 0.4579 0.4592 0.4587 0.4599 -0.9409 0.4453 -0.9013 0.4693 0.4452 0.4727 -0.9133 0.4568 -0.9123 0.4574 -0.9166 0.4622 1.6219 0.8190 0.7742 0.8122 0.8128 0.7725 1.6002 0.8276 1.6859 0.7650 0.8277 0.8015 1.6222 0.7758 1.6243 0.7753 1.6276 0.8139 1.6219 0.8190 0.7742 0.8122 0.8128 0.7725 1.6002 0.8276 1.6859 0.7650 0.8277 0.8015 1.6222 0.7758 1.6243 0.7753 1.6276 0.8139 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6462 0.7756 0.1682 0.1726 0.1296 0.6801 0.1320 0.6789 0.7736 0.6901 0.6892 0.1388 0.7626 0.6219 0.1403 0.1765 0.7774 0.7769 0.6461 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005870915 -457.676538212432 1.83914 0.25250 2.09164 0.00501 -0.05042 -0.04541 -0.08325 -0.05310 -0.13635 2.09657 5.32907 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9845,-1.3691,1.7948;-1.3192,-.6169,1.2491;-1.4999,-2.1272,1.5038;.955,1.6479,-.0539;.0132,-.0511,-1.9238;2.0936,-1.4946,1.4722;-1.8208,.6905,.2606;-1.6261,.3417,-.6313;1.5347,.2387,-1.0105;2.3774,.2346,-1.4736;-1.0984,1.3327,.4056;1.5701,-.5115,-.363;-.8988,-.164,-2.2591;-1.0595,.6302,-2.7766;.4651,2.3148,.4666;.772,2.1849,1.3688;1.4827,-1.7422,.7715;.586,-1.6258,1.1686; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.5811961325 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 3.232e-02 Time for diagonalization 0.004 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9845,-1.3691,1.7948;-1.3192,-.6169,1.2491;-1.4999,-2.1272,1.5038;.955,1.6479,-.0539;.0132,-.0511,-1.9238;2.0936,-1.4946,1.4722;-1.8208,.6905,.2606;-1.6261,.3417,-.6313;1.5347,.2387,-1.0105;2.3774,.2346,-1.4736;-1.0984,1.3327,.4056;1.5701,-.5115,-.363;-.8988,-.164,-2.2591;-1.0595,.6302,-2.7766;.4651,2.3148,.4666;.772,2.1849,1.3688;1.4827,-1.7422,.7715;.586,-1.6258,1.1686; 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 1339 GEPOL Volume 707.0245 GEPOL Surface-area 582.7925 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71820320 296.58119613 -754.29939933 -1221.46631074 467.16691141 -0.05711107 -912.59481470 454.87661151 2.00624695 29.999979894842 29.999979894842 59.999959789684 -30.070345295063 -2.678744663687 -32.749089958750 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2931 -530.0723 -530.0361 -530.0215 -530.0020 -529.8264 -30.5064 -30.1362 -30.0889 -29.9751 -29.6387 -29.4695 -16.2443 -15.8685 -15.8362 -15.7888 -15.7689 -15.5337 -13.1179 -12.8814 -12.3854 -12.2003 -11.9886 -11.5438 -10.1899 -9.9863 -9.9582 -9.9498 -9.8804 -9.7554 3.0889 4.5250 4.7727 4.8917 5.4444 6.6813 7.9189 8.3827 8.5035 9.2133 9.6577 9.8877 22.3839 22.5297 23.3897 23.8106 23.9671 24.6057 25.0651 25.7877 26.0221 26.3810 26.5965 27.1055 27.5262 27.9106 28.3110 28.7443 29.0968 30.8087 30.9113 31.2231 31.8123 32.0470 32.6094 33.2931 33.7008 33.9866 34.1022 36.9512 37.1017 39.0602 47.2088 47.8535 48.0441 48.1896 48.3092 48.4555 48.5427 48.5872 48.7023 48.7353 48.8261 48.9429 48.9739 49.2162 49.2877 49.4957 49.5485 50.9663 51.4018 51.6523 53.5650 54.1464 54.3044 55.6739 68.0151 68.5399 68.8498 69.0238 69.5375 70.3847 73.7625 73.9212 74.5849 74.7733 75.3608 76.0531 687.5378 688.8743 692.3300 694.8092 695.2210 696.3077 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918779 0.458551 0.457913 0.459117 0.458610 0.459916 -0.940994 0.445301 -0.901369 0.469359 0.445194 0.472669 -0.913088 0.456857 -0.912221 0.457402 -0.916581 0.462143 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9188 0.5414 0.5421 0.5409 0.5414 0.5401 8.9410 0.5547 8.9014 0.5306 0.5548 0.5273 8.9131 0.5431 8.9122 0.5426 8.9166 0.5379 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9188 0.4586 0.4579 0.4591 0.4586 0.4599 -0.9410 0.4453 -0.9014 0.4694 0.4452 0.4727 -0.9131 0.4569 -0.9122 0.4574 -0.9166 0.4621 1.6219 0.8191 0.7742 0.8123 0.8128 0.7725 1.6002 0.8276 1.6858 0.7650 0.8277 0.8015 1.6226 0.7757 1.6243 0.7753 1.6276 0.8139 1.6219 0.8191 0.7742 0.8123 0.8128 0.7725 1.6002 0.8276 1.6858 0.7650 0.8277 0.8015 1.6226 0.7757 1.6243 0.7753 1.6276 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6461 0.7756 0.1683 0.1727 0.1297 0.6801 0.1318 0.6791 0.7736 0.6899 0.6892 0.1391 0.7626 0.6219 0.1402 0.1765 0.7773 0.7770 0.6460 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005871908 -457.676501179199 1.83745 0.25190 2.08934 0.00611 -0.05052 -0.04441 -0.08493 -0.05402 -0.13895 2.09443 5.32362 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.985,-1.3663,1.792;-1.3219,-.6145,1.2472;-1.4979,-2.1263,1.4996;.9569,1.6479,-.0543;.0132,-.0547,-1.9228;2.0944,-1.4928,1.471;-1.8227,.6929,.2599;-1.6315,.3465,-.6339;1.5369,.2399,-1.0106;2.3812,.2373,-1.4727;-1.0986,1.3333,.406;1.5722,-.5101,-.3634;-.9002,-.1689,-2.2541;-1.0635,.6239,-2.7749;.4665,2.3115,.4706;.7741,2.1773,1.3722;1.4826,-1.7404,.7707;.5858,-1.6228,1.1677; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.6373446709 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 3.230e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.985,-1.3663,1.792;-1.3219,-.6145,1.2472;-1.4979,-2.1263,1.4996;.9569,1.6479,-.0543;.0132,-.0547,-1.9228;2.0944,-1.4928,1.471;-1.8227,.6929,.2599;-1.6315,.3465,-.6339;1.5369,.2399,-1.0106;2.3812,.2373,-1.4727;-1.0986,1.3333,.406;1.5722,-.5101,-.3634;-.9002,-.1689,-2.2541;-1.0635,.6239,-2.7749;.4665,2.3115,.4706;.7741,2.1773,1.3722;1.4826,-1.7404,.7707;.5858,-1.6228,1.1677; 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 1337 GEPOL Volume 707.0331 GEPOL Surface-area 582.7943 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71828360 296.63734467 -754.35562827 -1221.59009096 467.23446269 -0.05709840 -912.58769478 454.86941118 2.00626306 29.999980085401 29.999980085401 59.999960170803 -30.069342070745 -2.678706461038 -32.748048531783 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2967 -530.0719 -530.0354 -530.0305 -530.0030 -529.8209 -30.5026 -30.1321 -30.0851 -29.9702 -29.6340 -29.4636 -16.2413 -15.8649 -15.8357 -15.7884 -15.7638 -15.5347 -13.1149 -12.8793 -12.3824 -12.1977 -11.9870 -11.5417 -10.1883 -9.9847 -9.9568 -9.9477 -9.8818 -9.7509 3.0861 4.5219 4.7658 4.8903 5.4383 6.6826 7.9124 8.3811 8.5000 9.2134 9.6597 9.8917 22.3789 22.5288 23.3879 23.8167 23.9693 24.6018 25.0598 25.7819 26.0124 26.3771 26.5898 27.1017 27.5159 27.9006 28.3177 28.7415 29.0911 30.8064 30.8992 31.2233 31.8086 32.0446 32.5926 33.3090 33.7013 33.9827 34.1015 36.9573 37.0922 39.0562 47.2131 47.8638 48.0484 48.1937 48.3142 48.4569 48.5471 48.5913 48.7040 48.7375 48.8271 48.9441 48.9744 49.2192 49.2861 49.4974 49.5467 50.9570 51.3914 51.6605 53.5661 54.1444 54.2953 55.6706 67.9883 68.5167 68.8262 69.0228 69.5358 70.3598 73.7359 73.9315 74.5588 74.7847 75.3683 76.0671 687.5344 688.8731 692.3194 694.8040 695.2259 696.3135 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918857 0.458566 0.457921 0.459095 0.458523 0.459886 -0.941227 0.445429 -0.901450 0.469395 0.445212 0.472621 -0.912757 0.457054 -0.912253 0.457324 -0.916665 0.462182 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9189 0.5414 0.5421 0.5409 0.5415 0.5401 8.9412 0.5546 8.9014 0.5306 0.5548 0.5274 8.9128 0.5429 8.9123 0.5427 8.9167 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9189 0.4586 0.4579 0.4591 0.4585 0.4599 -0.9412 0.4454 -0.9014 0.4694 0.4452 0.4726 -0.9128 0.4571 -0.9123 0.4573 -0.9167 0.4622 1.6219 0.8191 0.7742 0.8123 0.8129 0.7725 1.6000 0.8275 1.6856 0.7651 0.8276 0.8016 1.6232 0.7756 1.6243 0.7754 1.6275 0.8139 1.6219 0.8191 0.7742 0.8123 0.8129 0.7725 1.6000 0.8275 1.6856 0.7651 0.8276 0.8016 1.6232 0.7756 1.6243 0.7754 1.6275 0.8139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6459 0.7755 0.1685 0.1730 0.1300 0.6799 0.1315 0.6795 0.7736 0.6895 0.6891 0.1394 0.7626 0.6218 0.1403 0.1766 0.7771 0.7770 0.6458 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005873431 -457.676557885298 1.83812 0.25114 2.08926 0.00635 -0.05123 -0.04488 -0.09569 -0.05671 -0.15240 2.09529 5.32581 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9848,-1.3627,1.7864;-1.3235,-.6088,1.2452;-1.4972,-2.1222,1.4919;.9588,1.6447,-.0526;.01,-.0615,-1.9201;2.0932,-1.4894,1.4728;-1.826,.6983,.2587;-1.6327,.3463,-.6327;1.5392,.2416,-1.0134;2.3855,.2426,-1.4722;-1.0994,1.3358,.4051;1.5763,-.5061,-.3635;-.9047,-.1752,-2.2479;-1.0673,.615,-2.7732;.4702,2.3069,.4762;.7756,2.1648,1.3774;1.4842,-1.736,.7697;.5853,-1.6201,1.1632; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.7288433395 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 3.228e-02 Time for diagonalization 0.004 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9848,-1.3627,1.7864;-1.3235,-.6088,1.2452;-1.4972,-2.1222,1.4919;.9588,1.6447,-.0526;.01,-.0615,-1.9201;2.0932,-1.4894,1.4728;-1.826,.6983,.2587;-1.6327,.3463,-.6327;1.5392,.2416,-1.0134;2.3855,.2426,-1.4722;-1.0994,1.3358,.4051;1.5763,-.5061,-.3635;-.9047,-.1752,-2.2479;-1.0673,.615,-2.7732;.4702,2.3069,.4762;.7756,2.1648,1.3774;1.4842,-1.736,.7697;.5853,-1.6201,1.1632; 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 1333 GEPOL Volume 706.9787 GEPOL Surface-area 582.7060 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71826425 296.72884334 -754.44710759 -1221.77090966 467.32380207 -0.05713233 -912.58622926 454.86796501 2.00626621 29.999981684208 29.999981684208 59.999963368416 -30.069171657586 -2.678710080636 -32.747881738222 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2928 -530.0717 -530.0439 -530.0347 -530.0057 -529.8140 -30.5010 -30.1310 -30.0843 -29.9726 -29.6323 -29.4599 -16.2430 -15.8625 -15.8335 -15.7867 -15.7652 -15.5352 -13.1150 -12.8767 -12.3835 -12.1995 -11.9871 -11.5429 -10.1856 -9.9851 -9.9587 -9.9469 -9.8837 -9.7474 3.0824 4.5226 4.7629 4.8919 5.4361 6.6876 7.9104 8.3808 8.4987 9.2177 9.6574 9.8921 22.3724 22.5308 23.3861 23.8200 23.9670 24.6016 25.0566 25.7781 26.0087 26.3757 26.5845 27.1012 27.5081 27.8989 28.3236 28.7486 29.0926 30.7934 30.8903 31.2302 31.8065 32.0431 32.5808 33.3211 33.7006 33.9943 34.1118 36.9745 37.1110 39.0619 47.2181 47.8749 48.0484 48.1935 48.3150 48.4561 48.5524 48.5935 48.7044 48.7363 48.8245 48.9447 48.9759 49.2225 49.2802 49.4989 49.5446 50.9574 51.3968 51.6535 53.5614 54.1437 54.2870 55.6719 67.9635 68.5081 68.8235 69.0283 69.5387 70.3612 73.7194 73.9425 74.5536 74.7897 75.3649 76.0793 687.5339 688.8775 692.3135 694.8039 695.2392 696.3198 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918813 0.458473 0.457960 0.459001 0.458589 0.459913 -0.941425 0.445512 -0.901579 0.469363 0.445142 0.472642 -0.912440 0.457189 -0.912304 0.457326 -0.916720 0.462172 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9188 0.5415 0.5420 0.5410 0.5414 0.5401 8.9414 0.5545 8.9016 0.5306 0.5549 0.5274 8.9124 0.5428 8.9123 0.5427 8.9167 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9188 0.4585 0.4580 0.4590 0.4586 0.4599 -0.9414 0.4455 -0.9016 0.4694 0.4451 0.4726 -0.9124 0.4572 -0.9123 0.4573 -0.9167 0.4622 1.6220 0.8192 0.7742 0.8125 0.8128 0.7725 1.5999 0.8275 1.6854 0.7651 0.8277 0.8015 1.6238 0.7754 1.6242 0.7754 1.6274 0.8139 1.6220 0.8192 0.7742 0.8125 0.8128 0.7725 1.5999 0.8275 1.6854 0.7651 0.8277 0.8015 1.6238 0.7754 1.6242 0.7754 1.6274 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6458 0.7755 0.1686 0.1732 0.1303 0.6797 0.1310 0.6798 0.7736 0.6890 0.6891 0.1398 0.7626 0.6217 0.1403 0.1767 0.7770 0.7770 0.6457 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005878705 -457.676520636889 1.83843 0.25049 2.08892 -0.00356 -0.05268 -0.05624 -0.09824 -0.05872 -0.15696 2.09556 5.32649 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9848,-1.3639,1.7868;-1.321,-.6105,1.2436;-1.499,-2.1224,1.4938;.9584,1.6416,-.0495;.0096,-.0603,-1.9195;2.0934,-1.4887,1.4727;-1.8243,.6965,.259;-1.6313,.3471,-.6334;1.5386,.2416,-1.0133;2.3833,.2406,-1.4739;-1.1007,1.3373,.405;1.5757,-.5065,-.3637;-.9037,-.1747,-2.2506;-1.0664,.6167,-2.7728;.4691,2.3058,.4756;.7758,2.1702,1.377;1.4844,-1.7362,.7701;.5859,-1.6205,1.164; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.7551078488 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 3.228e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.025 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9848,-1.3639,1.7868;-1.321,-.6105,1.2436;-1.499,-2.1224,1.4938;.9584,1.6416,-.0495;.0096,-.0603,-1.9195;2.0934,-1.4887,1.4727;-1.8243,.6965,.259;-1.6313,.3471,-.6334;1.5386,.2416,-1.0133;2.3833,.2406,-1.4739;-1.1007,1.3373,.405;1.5757,-.5065,-.3637;-.9037,-.1747,-2.2506;-1.0664,.6167,-2.7728;.4691,2.3058,.4756;.7758,2.1702,1.377;1.4844,-1.7362,.7701;.5859,-1.6205,1.164; 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 1335 GEPOL Volume 706.8177 GEPOL Surface-area 582.5876 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71830750 296.75510785 -754.47341535 -1221.82072741 467.34731205 -0.05707675 -912.59352773 454.87522023 2.00625026 29.999982115456 29.999982115456 59.999964230912 -30.069988726506 -2.678782851434 -32.748771577940 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2979 -530.0729 -530.0380 -530.0334 -530.0026 -529.8219 -30.5059 -30.1344 -30.0888 -29.9772 -29.6367 -29.4642 -16.2487 -15.8671 -15.8350 -15.7888 -15.7710 -15.5396 -13.1171 -12.8797 -12.3872 -12.1956 -11.9881 -11.5448 -10.1895 -9.9867 -9.9588 -9.9479 -9.8856 -9.7497 3.0854 4.5255 4.7660 4.8945 5.4395 6.6891 7.9140 8.3896 8.5024 9.2196 9.6626 9.8925 22.3781 22.5298 23.3864 23.8193 23.9657 24.6032 25.0601 25.7834 26.0098 26.3779 26.5891 27.1022 27.5166 27.9044 28.3236 28.7505 29.0839 30.7943 30.8977 31.2363 31.8099 32.0515 32.5950 33.3248 33.7018 33.9933 34.1128 36.9745 37.1040 39.0528 47.2154 47.8690 48.0449 48.1914 48.3134 48.4554 48.5479 48.5910 48.7029 48.7342 48.8219 48.9423 48.9734 49.2212 49.2818 49.4983 49.5419 50.9674 51.3953 51.6551 53.5578 54.1493 54.2851 55.6718 67.9904 68.5479 68.8371 69.0375 69.5467 70.3772 73.7464 73.9588 74.5677 74.7850 75.3837 76.0698 687.5360 688.8819 692.3284 694.8173 695.2300 696.3208 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918955 0.458535 0.457879 0.459105 0.458505 0.459899 -0.941461 0.445570 -0.901595 0.469368 0.445359 0.472743 -0.912407 0.457207 -0.912461 0.457216 -0.916753 0.462247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9190 0.5415 0.5421 0.5409 0.5415 0.5401 8.9415 0.5544 8.9016 0.5306 0.5546 0.5273 8.9124 0.5428 8.9125 0.5428 8.9168 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9190 0.4585 0.4579 0.4591 0.4585 0.4599 -0.9415 0.4456 -0.9016 0.4694 0.4454 0.4727 -0.9124 0.4572 -0.9125 0.4572 -0.9168 0.4622 1.6217 0.8192 0.7742 0.8125 0.8129 0.7725 1.5999 0.8274 1.6854 0.7651 0.8275 0.8014 1.6238 0.7754 1.6240 0.7754 1.6274 0.8139 1.6217 0.8192 0.7742 0.8125 0.8129 0.7725 1.5999 0.8274 1.6854 0.7651 0.8275 0.8014 1.6238 0.7754 1.6240 0.7754 1.6274 0.8139 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6455 0.7756 0.1686 0.1735 0.1305 0.6794 0.1310 0.6799 0.7736 0.6889 0.6890 0.1398 0.7626 0.6216 0.1403 0.1767 0.7769 0.7771 0.6457 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005878915 -457.676565407777 1.83519 0.25001 2.08520 0.00528 -0.05191 -0.04662 -0.09315 -0.05945 -0.15260 2.09130 5.31566 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9853,-1.3637,1.7849;-1.3214,-.6099,1.2421;-1.4993,-2.1218,1.4907;.9579,1.6423,-.0506;.0096,-.0604,-1.9204;2.0934,-1.4866,1.4738;-1.8243,.6982,.2595;-1.6325,.3497,-.6334;1.5385,.242,-1.0138;2.3833,.2419,-1.4737;-1.0995,1.3374,.406;1.5758,-.5062,-.3643;-.9045,-.1767,-2.2481;-1.0682,.6116,-2.7744;.4702,2.3045,.4786;.7777,2.1638,1.379;1.485,-1.7343,.771;.5864,-1.6179,1.1643; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.8053420463 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 3.228e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9853,-1.3637,1.7849;-1.3214,-.6099,1.2421;-1.4993,-2.1218,1.4907;.9579,1.6423,-.0506;.0096,-.0604,-1.9204;2.0934,-1.4866,1.4738;-1.8243,.6982,.2595;-1.6325,.3497,-.6334;1.5385,.242,-1.0138;2.3833,.2419,-1.4737;-1.0995,1.3374,.406;1.5758,-.5062,-.3643;-.9045,-.1767,-2.2481;-1.0682,.6116,-2.7744;.4702,2.3045,.4786;.7777,2.1638,1.379;1.485,-1.7343,.771;.5864,-1.6179,1.1643; 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 1336 GEPOL Volume 706.7682 GEPOL Surface-area 582.5359 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71831724 296.80534205 -754.52365929 -1221.92052096 467.39686167 -0.05707537 -912.59405722 454.87573998 2.00624913 29.999981437079 29.999981437079 59.999962874159 -30.070096647375 -2.678812723958 -32.748909371333 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2946 -530.0734 -530.0394 -530.0326 -530.0020 -529.8172 -30.5063 -30.1350 -30.0890 -29.9779 -29.6372 -29.4630 -16.2490 -15.8675 -15.8342 -15.7884 -15.7711 -15.5384 -13.1182 -12.8804 -12.3858 -12.1977 -11.9890 -11.5447 -10.1885 -9.9864 -9.9582 -9.9474 -9.8861 -9.7483 3.0859 4.5274 4.7667 4.8970 5.4405 6.6925 7.9154 8.3889 8.5060 9.2227 9.6650 9.8944 22.3718 22.5270 23.3850 23.8221 23.9648 24.6065 25.0618 25.7854 26.0056 26.3779 26.5894 27.1060 27.5141 27.9058 28.3296 28.7528 29.0874 30.7983 30.8968 31.2394 31.8131 32.0533 32.5910 33.3331 33.7018 33.9968 34.1160 36.9774 37.1004 39.0553 47.2144 47.8726 48.0464 48.1907 48.3134 48.4548 48.5474 48.5907 48.7031 48.7340 48.8219 48.9427 48.9741 49.2219 49.2805 49.4982 49.5407 50.9642 51.3974 51.6595 53.5579 54.1470 54.2824 55.6751 67.9937 68.5351 68.8461 69.0460 69.5624 70.3869 73.7417 73.9638 74.5701 74.8015 75.3897 76.0725 687.5390 688.8853 692.3305 694.8177 695.2365 696.3288 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918984 0.458511 0.457868 0.459039 0.458545 0.459896 -0.941491 0.445585 -0.901577 0.469335 0.445346 0.472712 -0.912366 0.457208 -0.912388 0.457257 -0.916743 0.462247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9190 0.5415 0.5421 0.5410 0.5415 0.5401 8.9415 0.5544 8.9016 0.5307 0.5547 0.5273 8.9124 0.5428 8.9124 0.5427 8.9167 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9190 0.4585 0.4579 0.4590 0.4585 0.4599 -0.9415 0.4456 -0.9016 0.4693 0.4453 0.4727 -0.9124 0.4572 -0.9124 0.4573 -0.9167 0.4622 1.6217 0.8193 0.7742 0.8125 0.8128 0.7725 1.5999 0.8274 1.6854 0.7651 0.8275 0.8014 1.6239 0.7754 1.6241 0.7754 1.6274 0.8139 1.6217 0.8193 0.7742 0.8125 0.8128 0.7725 1.5999 0.8274 1.6854 0.7651 0.8275 0.8014 1.6239 0.7754 1.6241 0.7754 1.6274 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6454 0.7756 0.1686 0.1736 0.1306 0.6794 0.1309 0.6799 0.7736 0.6889 0.6889 0.1398 0.7626 0.6216 0.1404 0.1767 0.7770 0.7770 0.6456 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005880767 -457.676566022254 1.83483 0.25012 2.08495 0.00311 -0.05194 -0.04883 -0.10409 -0.06018 -0.16427 2.09198 5.31739 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9853,-1.3637,1.7849;-1.3214,-.6099,1.2421;-1.4993,-2.1218,1.4907;.9579,1.6423,-.0506;.0096,-.0604,-1.9204;2.0934,-1.4866,1.4738;-1.8243,.6982,.2595;-1.6325,.3497,-.6334;1.5385,.242,-1.0138;2.3833,.2419,-1.4737;-1.0995,1.3374,.406;1.5758,-.5062,-.3643;-.9045,-.1767,-2.2481;-1.0682,.6116,-2.7744;.4702,2.3045,.4786;.7777,2.1638,1.379;1.485,-1.7343,.771;.5864,-1.6179,1.1643; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.8053420463 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 3.228e-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 0.007 sec Total time needed 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9853,-1.3637,1.7849;-1.3214,-.6099,1.2421;-1.4993,-2.1218,1.4907;.9579,1.6423,-.0506;.0096,-.0604,-1.9204;2.0934,-1.4866,1.4738;-1.8243,.6982,.2595;-1.6325,.3497,-.6334;1.5385,.242,-1.0138;2.3833,.2419,-1.4737;-1.0995,1.3374,.406;1.5758,-.5062,-.3643;-.9045,-.1767,-2.2481;-1.0682,.6116,-2.7744;.4702,2.3045,.4786;.7777,2.1638,1.379;1.485,-1.7343,.771;.5864,-1.6179,1.1643; 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 1336 GEPOL Volume 706.7682 GEPOL Surface-area 582.5359 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71831871 296.80534205 -754.52366076 -1221.92050371 467.39684295 -0.05707839 -912.59390790 454.87558919 2.00624947 29.999981435909 29.999981435909 59.999962871818 -30.070109974861 -2.678814313213 -32.748924288074 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2963 -530.0711 -530.0355 -530.0335 -530.0006 -529.8207 -30.5062 -30.1344 -30.0891 -29.9774 -29.6368 -29.4634 -16.2491 -15.8671 -15.8341 -15.7881 -15.7703 -15.5392 -13.1180 -12.8804 -12.3855 -12.1979 -11.9885 -11.5445 -10.1888 -9.9858 -9.9577 -9.9475 -9.8854 -9.7490 3.0860 4.5278 4.7670 4.8967 5.4407 6.6925 7.9154 8.3892 8.5060 9.2226 9.6651 9.8946 22.3718 22.5271 23.3850 23.8223 23.9648 24.6067 25.0621 25.7858 26.0055 26.3781 26.5896 27.1063 27.5144 27.9059 28.3296 28.7529 29.0874 30.7981 30.8968 31.2395 31.8134 32.0535 32.5913 33.3331 33.7022 33.9969 34.1159 36.9775 37.1005 39.0552 47.2144 47.8727 48.0466 48.1912 48.3133 48.4548 48.5473 48.5909 48.7035 48.7341 48.8223 48.9427 48.9740 49.2221 49.2807 49.4984 49.5408 50.9644 51.3975 51.6594 53.5580 54.1472 54.2821 55.6752 67.9940 68.5351 68.8465 69.0462 69.5624 70.3868 73.7422 73.9637 74.5702 74.8012 75.3899 76.0728 687.5391 688.8858 692.3318 694.8182 695.2361 696.3281 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918997 0.458511 0.457855 0.459078 0.458521 0.459886 -0.941538 0.445607 -0.901589 0.469342 0.445365 0.472707 -0.912334 0.457230 -0.912400 0.457238 -0.916739 0.462257 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9190 0.5415 0.5421 0.5409 0.5415 0.5401 8.9415 0.5544 8.9016 0.5307 0.5546 0.5273 8.9123 0.5428 8.9124 0.5428 8.9167 0.5377 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9190 0.4585 0.4579 0.4591 0.4585 0.4599 -0.9415 0.4456 -0.9016 0.4693 0.4454 0.4727 -0.9123 0.4572 -0.9124 0.4572 -0.9167 0.4623 1.6216 0.8193 0.7742 0.8125 0.8129 0.7725 1.5999 0.8274 1.6854 0.7651 0.8275 0.8014 1.6239 0.7754 1.6241 0.7754 1.6274 0.8138 1.6216 0.8193 0.7742 0.8125 0.8129 0.7725 1.5999 0.8274 1.6854 0.7651 0.8275 0.8014 1.6239 0.7754 1.6241 0.7754 1.6274 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6454 0.7756 0.1686 0.1736 0.1306 0.6794 0.1309 0.6800 0.7736 0.6889 0.6888 0.1398 0.7626 0.6216 0.1404 0.1767 0.7769 0.7771 0.6456 0 1 0 2 0 17 1 6 3 8 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 16 17 -0.005880767 -457.676567490013 1.83483 0.25017 2.08500 0.00311 -0.05186 -0.04875 -0.10409 -0.06026 -0.16435 2.09204 5.31753