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:-.4771,.2428,-2.0293;-.0016,-.6023,-2.1593;.1406,.8048,-1.5333;1.7014,-.0783,.1847;-.8765,-.5493,1.8494;-1.4541,-.5016,1.0382;-2.3515,-.3529,-.3022;-1.6798,-.1606,-1.0161;-1.3188,-1.1395,2.46;-2.9663,.3816,-.3237;1.5678,-.9702,.535;.7501,-.9197,1.0559;.8694,-2.1054,-1.8132;1.2447,-1.8049,-.9559;.3318,-2.874,-1.6188;1.2561,1.6932,-.3641;.7734,1.9159,.4632;1.6523,2.5034,-.6854;.0443,2.0005,2.0182;.6751,2.0172,2.74;-.3643,1.1123,2.0345; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.8596712041 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 2.874e-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 0.008 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:-.4771,.2428,-2.0293;-.0016,-.6023,-2.1593;.1406,.8048,-1.5333;1.7014,-.0783,.1847;-.8765,-.5493,1.8494;-1.4541,-.5016,1.0382;-2.3515,-.3529,-.3022;-1.6798,-.1606,-1.0161;-1.3188,-1.1395,2.46;-2.9663,.3816,-.3237;1.5678,-.9702,.535;.7501,-.9197,1.0559;.8694,-2.1054,-1.8132;1.2447,-1.8049,-.9559;.3318,-2.874,-1.6188;1.2561,1.6932,-.3641;.7734,1.9159,.4632;1.6523,2.5034,-.6854;.0443,2.0005,2.0182;.6751,2.0172,2.74;-.3643,1.1123,2.0345; 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 810.3583 GEPOL Surface-area 648.5888 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00773356 396.85967120 -930.86740476 -1526.97705643 596.10965167 -0.05402249 -1064.75991087 530.75217731 2.00613385 34.999962405193 34.999962405193 69.999924810385 -35.094462070038 -3.130807250839 -38.225269320876 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 -530.1835 -530.1705 -530.0916 -529.9496 -529.9152 -529.8827 -529.7867 -30.5450 -30.2087 -30.1735 -30.0035 -29.8267 -29.5403 -29.4213 -16.4302 -16.2603 -15.9997 -15.9385 -15.8424 -15.6951 -15.5901 -13.4354 -13.1396 -12.3990 -12.0773 -11.9077 -11.8545 -11.2126 -10.2175 -10.1624 -10.0050 -9.9459 -9.9137 -9.7611 -9.6387 3.0645 4.4595 4.5062 5.0271 5.3030 6.5089 6.7835 8.1390 8.4211 9.0144 9.2336 9.5447 9.6831 10.2921 22.2343 22.4030 22.9963 23.6261 23.9916 24.4412 24.7305 24.9523 25.2781 25.4885 26.1210 26.1862 26.6742 27.1518 27.5676 27.7481 28.3252 28.7846 29.5627 30.1411 30.3243 31.3456 31.6358 32.0097 32.3788 32.7858 33.3765 33.8265 34.0355 34.3560 35.3714 36.0672 37.1541 37.9412 38.8504 47.0831 47.5255 47.8514 48.1830 48.3533 48.4469 48.4942 48.5840 48.6275 48.6424 48.7826 48.8023 48.8587 48.9253 49.1018 49.1679 49.2245 49.3755 49.6694 51.0694 51.7407 51.9897 53.1487 53.6080 54.0469 54.1127 54.7605 55.5180 68.1280 68.4751 69.1838 69.3155 70.0506 70.4205 70.6914 74.2987 74.4106 74.6675 75.2676 75.6256 76.0485 77.0706 687.6388 689.0563 691.4225 694.1543 695.2578 695.4173 696.7627 -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 -0.945370 0.455340 0.453572 0.454044 -0.910496 0.474861 -0.926108 0.465187 0.468371 0.458663 -0.936712 0.452910 -0.921219 0.458414 0.456675 -0.906760 0.467331 0.467637 -0.914359 0.461665 0.466354 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 8.9454 0.5447 0.5464 0.5460 8.9105 0.5251 8.9261 0.5348 0.5316 0.5413 8.9367 0.5471 8.9212 0.5416 0.5433 8.9068 0.5327 0.5324 8.9144 0.5383 0.5336 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 -0.9454 0.4553 0.4536 0.4540 -0.9105 0.4749 -0.9261 0.4652 0.4684 0.4587 -0.9367 0.4529 -0.9212 0.4584 0.4567 -0.9068 0.4673 0.4676 -0.9144 0.4617 0.4664 1.6027 0.8190 0.8188 0.8125 1.6726 0.7990 1.6148 0.8115 0.7665 0.7742 1.6037 0.8197 1.6136 0.8163 0.7768 1.6663 0.8058 0.7669 1.6272 0.7721 0.8059 1.6027 0.8190 0.8188 0.8125 1.6726 0.7990 1.6148 0.8115 0.7665 0.7742 1.6037 0.8197 1.6136 0.8163 0.7768 1.6663 0.8058 0.7669 1.6272 0.7721 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6737 0.6897 0.1893 0.1460 0.1249 0.7086 0.1010 0.6094 0.7631 0.1240 0.1378 0.1851 0.6211 0.7738 0.6929 0.1540 0.6605 0.7762 0.6433 0.7634 0.1594 0.7724 0.6650 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007616106 -533.954420370992 -0.48313 -0.05261 -0.53575 0.61304 0.13611 0.74915 1.57832 0.22847 1.80678 2.02798 5.15472 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:-.4735,.2469,-2.0735;-.0043,-.6187,-2.1073;.1078,.8151,-1.531;1.7057,-.077,.2036;-.8691,-.5628,1.8218;-1.4991,-.488,1.0506;-2.3581,-.3746,-.3344;-1.678,-.1175,-1.0198;-1.3024,-1.1318,2.4661;-2.9675,.3704,-.2998;1.6057,-.9763,.5545;.7614,-.9507,1.0432;.9227,-2.1315,-1.8274;1.1947,-1.8023,-.9348;.3187,-2.8607,-1.646;1.2318,1.6998,-.3812;.8165,1.9249,.4869;1.6673,2.5002,-.6892;.0098,2.0079,2.0208;.6811,2.0414,2.7105;-.354,1.0984,2.0644; 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 394.5454372303 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 3.006e-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 0.019 sec Total time needed 0.024 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:-.4735,.2469,-2.0735;-.0043,-.6187,-2.1073;.1078,.8151,-1.531;1.7057,-.077,.2036;-.8691,-.5628,1.8218;-1.4991,-.488,1.0506;-2.3581,-.3746,-.3344;-1.678,-.1175,-1.0198;-1.3024,-1.1318,2.4661;-2.9675,.3704,-.2998;1.6057,-.9763,.5545;.7614,-.9507,1.0432;.9227,-2.1315,-1.8274;1.1947,-1.8023,-.9348;.3187,-2.8607,-1.646;1.2318,1.6998,-.3812;.8165,1.9249,.4869;1.6673,2.5002,-.6892;.0098,2.0079,2.0208;.6811,2.0414,2.7105;-.354,1.0984,2.0644; 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 1531 GEPOL Volume 814.3120 GEPOL Surface-area 653.4809 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00984127 394.54543723 -928.55527851 -1522.22511033 593.66983182 -0.05848088 -1064.64186441 530.63202314 2.00636565 34.999951614175 34.999951614175 69.999903228350 -35.075924234086 -3.128359503133 -38.204283737219 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 -530.2190 -530.2096 -530.1191 -529.9987 -529.9944 -529.9502 -529.8724 -30.5052 -30.1757 -30.1377 -29.9884 -29.8046 -29.5340 -29.4089 -16.2946 -16.1498 -15.8762 -15.8394 -15.7755 -15.6457 -15.5243 -13.3963 -13.0774 -12.4202 -12.1311 -12.0132 -11.9001 -11.3230 -10.1773 -10.1409 -9.9884 -9.9480 -9.9118 -9.8205 -9.7457 2.9911 4.3877 4.4496 4.9778 5.2440 6.4207 6.7287 8.0553 8.2540 8.9289 9.0967 9.4186 9.5815 10.1334 22.1526 22.4234 22.9362 23.7467 23.9949 24.4124 24.8703 24.9477 25.3829 25.5399 26.2601 26.2651 26.6726 27.1747 27.5887 27.9814 28.3364 28.6097 29.5478 30.0130 30.2458 31.1416 31.3336 31.9267 32.2206 32.5632 33.1551 33.5730 33.9644 34.2558 35.2424 36.0242 37.1315 38.1819 39.2344 47.1221 47.5037 47.8780 48.2324 48.3497 48.4261 48.5218 48.5681 48.5831 48.6342 48.7540 48.8534 48.8916 48.9367 49.0379 49.1448 49.2805 49.4696 49.5713 50.8955 51.4571 51.7004 53.2104 53.5453 53.8637 54.1650 54.9060 55.4555 68.0670 68.3962 69.1351 69.2885 69.8525 70.2014 70.5505 73.5334 74.0352 74.2104 74.8979 75.3037 75.5358 76.7494 687.4116 688.9674 691.3976 694.1562 695.2700 695.4047 696.7953 -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 -0.944073 0.450175 0.453880 0.452192 -0.907296 0.473507 -0.923347 0.462634 0.468224 0.458555 -0.933044 0.453517 -0.918456 0.455545 0.456319 -0.905350 0.465655 0.467687 -0.912027 0.460911 0.464793 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 8.9441 0.5498 0.5461 0.5478 8.9073 0.5265 8.9233 0.5374 0.5318 0.5414 8.9330 0.5465 8.9185 0.5445 0.5437 8.9053 0.5343 0.5323 8.9120 0.5391 0.5352 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 -0.9441 0.4502 0.4539 0.4522 -0.9073 0.4735 -0.9233 0.4626 0.4682 0.4586 -0.9330 0.4535 -0.9185 0.4555 0.4563 -0.9053 0.4657 0.4677 -0.9120 0.4609 0.4648 1.6030 0.8243 0.8178 0.8136 1.6766 0.7998 1.6181 0.8139 0.7664 0.7740 1.6093 0.8179 1.6171 0.8189 0.7767 1.6672 0.8073 0.7668 1.6308 0.7723 0.8070 1.6030 0.8243 0.8178 0.8136 1.6766 0.7998 1.6181 0.8139 0.7664 0.7740 1.6093 0.8179 1.6171 0.8189 0.7767 1.6672 0.8073 0.7668 1.6308 0.7723 0.8070 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6747 0.6886 0.1896 0.1503 0.1259 0.7114 0.1003 0.6121 0.7632 0.1238 0.1385 0.1848 0.6240 0.7743 0.6925 0.1581 0.6590 0.7775 0.6435 0.7636 0.1611 0.7733 0.6664 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007567621 -533.957063351504 -0.57507 -0.05328 -0.62835 0.73670 0.13351 0.87021 1.86136 0.23358 2.09494 2.35391 5.98315 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:-.4762,.2518,-2.0835;.0003,-.6081,-2.1023;.0937,.8258,-1.5327;1.7163,-.0918,.2258;-.8675,-.5555,1.8093;-1.4782,-.5248,1.0243;-2.3732,-.3845,-.3437;-1.692,-.1203,-1.022;-1.2975,-1.114,2.4669;-2.9569,.3825,-.274;1.6167,-.9972,.563;.7682,-.9702,1.0458;.9289,-2.127,-1.8259;1.2095,-1.8051,-.9391;.302,-2.8364,-1.6365;1.2234,1.6931,-.3785;.7852,1.9188,.4741;1.6808,2.491,-.6676;-.0039,2.0253,2.0201;.6931,2.0497,2.6871;-.3557,1.1099,2.0674; 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 393.9904564779 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 3.021e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.4762,.2518,-2.0835;.0003,-.6081,-2.1023;.0937,.8258,-1.5327;1.7163,-.0918,.2258;-.8675,-.5555,1.8093;-1.4782,-.5248,1.0243;-2.3732,-.3845,-.3437;-1.692,-.1203,-1.022;-1.2975,-1.114,2.4669;-2.9569,.3825,-.274;1.6167,-.9972,.563;.7682,-.9702,1.0458;.9289,-2.127,-1.8259;1.2095,-1.8051,-.9391;.302,-2.8364,-1.6365;1.2234,1.6931,-.3785;.7852,1.9188,.4741;1.6808,2.491,-.6676;-.0039,2.0253,2.0201;.6931,2.0497,2.6871;-.3557,1.1099,2.0674; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 815.9345 GEPOL Surface-area 655.7003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01010167 393.99045648 -928.00055815 -1521.03461123 593.03405308 -0.05932225 -1064.63009495 530.61999328 2.00638896 34.999961916581 34.999961916581 69.999923833161 -35.074077738220 -3.127761182334 -38.201838920555 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 -530.2286 -530.2095 -530.1038 -530.0112 -529.9895 -529.9461 -529.8439 -30.5012 -30.1787 -30.1387 -29.9908 -29.8024 -29.5413 -29.4124 -16.2622 -16.1252 -15.8520 -15.8184 -15.7557 -15.6255 -15.5229 -13.3799 -13.0648 -12.4405 -12.1622 -12.0446 -11.8961 -11.3491 -10.1814 -10.1536 -9.9717 -9.9525 -9.9091 -9.8156 -9.7414 2.9641 4.3756 4.4412 4.9625 5.2271 6.3931 6.7112 8.0323 8.2212 8.9039 9.0776 9.4280 9.5821 10.1169 22.1400 22.4288 22.9074 23.7295 24.0094 24.4122 24.8739 24.9478 25.3830 25.5625 26.2732 26.3097 26.6970 27.2138 27.5953 27.9799 28.3317 28.6008 29.5743 29.9730 30.3389 31.1292 31.3158 31.9003 32.1792 32.5140 33.1240 33.5431 33.8862 34.2085 35.1885 36.0609 37.1518 38.1560 39.2817 47.1027 47.5255 47.8767 48.2322 48.3303 48.4119 48.5014 48.5589 48.5771 48.6332 48.7503 48.8538 48.9067 48.9424 49.0428 49.1630 49.2805 49.4675 49.5429 50.8415 51.3667 51.6519 53.2361 53.5190 53.8958 54.2379 54.9040 55.4196 67.9512 68.2968 69.0402 69.1241 69.7042 70.1522 70.5103 73.5550 74.0419 74.2009 74.9071 75.2370 75.5524 76.5775 687.3978 688.9699 691.3838 694.2036 695.3064 695.3454 696.7374 -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 -0.944103 0.449070 0.453253 0.450802 -0.906553 0.473018 -0.921622 0.461914 0.468301 0.458570 -0.931258 0.453213 -0.917859 0.455718 0.456068 -0.904548 0.464999 0.467522 -0.910858 0.460244 0.464107 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 8.9441 0.5509 0.5467 0.5492 8.9066 0.5270 8.9216 0.5381 0.5317 0.5414 8.9313 0.5468 8.9179 0.5443 0.5439 8.9045 0.5350 0.5325 8.9109 0.5398 0.5359 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 -0.9441 0.4491 0.4533 0.4508 -0.9066 0.4730 -0.9216 0.4619 0.4683 0.4586 -0.9313 0.4532 -0.9179 0.4557 0.4561 -0.9045 0.4650 0.4675 -0.9109 0.4602 0.4641 1.6021 0.8253 0.8182 0.8143 1.6772 0.8011 1.6203 0.8146 0.7663 0.7741 1.6111 0.8177 1.6178 0.8192 0.7769 1.6678 0.8084 0.7670 1.6325 0.7728 0.8073 1.6021 0.8253 0.8182 0.8143 1.6772 0.8011 1.6203 0.8146 0.7663 0.7741 1.6111 0.8177 1.6178 0.8192 0.7769 1.6678 0.8084 0.7670 1.6325 0.7728 0.8073 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6765 0.6892 0.1868 0.1496 0.1263 0.7140 0.6140 0.7632 0.1231 0.1379 0.1837 0.6277 0.7745 0.6935 0.1574 0.6604 0.7780 0.6446 0.7641 0.1612 0.7740 0.6678 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007561826 -533.957598906794 -0.52215 -0.05686 -0.57901 0.74491 0.12937 0.87428 1.91081 0.23950 2.15031 2.39238 6.08094 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:-.48,.2607,-2.0925;.0034,-.5897,-2.1097;.0854,.8389,-1.5436;1.733,-.1136,.253;-.8537,-.5563,1.7943;-1.4822,-.5312,1.0235;-2.3903,-.3956,-.3513;-1.71,-.1383,-1.0255;-1.2773,-1.0947,2.4734;-2.947,.3884,-.2573;1.6335,-1.0244,.5758;.7836,-.9935,1.0546;.9318,-2.1153,-1.8245;1.2264,-1.806,-.9426;.2853,-2.8042,-1.6315;1.2081,1.6829,-.3774;.7622,1.9145,.4682;1.6979,2.4707,-.6459;-.0224,2.0448,2.0192;.6989,2.0471,2.6613;-.3694,1.1278,2.0567; 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 393.4575163008 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 3.097e-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 0.012 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.48,.2607,-2.0925;.0034,-.5897,-2.1097;.0854,.8389,-1.5436;1.733,-.1136,.253;-.8537,-.5563,1.7943;-1.4822,-.5312,1.0235;-2.3903,-.3956,-.3513;-1.71,-.1383,-1.0255;-1.2773,-1.0947,2.4734;-2.947,.3884,-.2573;1.6335,-1.0244,.5758;.7836,-.9935,1.0546;.9318,-2.1153,-1.8245;1.2264,-1.806,-.9426;.2853,-2.8042,-1.6315;1.2081,1.6829,-.3774;.7622,1.9145,.4682;1.6979,2.4707,-.6459;-.0224,2.0448,2.0192;.6989,2.0471,2.6613;-.3694,1.1278,2.0567; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1527 GEPOL Volume 816.8045 GEPOL Surface-area 657.7047 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01010691 393.45751630 -927.46762322 -1519.92396621 592.45634300 -0.05994765 -1064.66018945 530.65008254 2.00633190 34.999957392964 34.999957392964 69.999914785928 -35.076766266174 -3.127355316562 -38.204121582737 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 -530.2349 -530.2020 -530.1372 -530.0569 -529.9783 -529.9600 -529.8269 -30.5069 -30.1901 -30.1541 -30.0143 -29.8155 -29.5655 -29.4442 -16.2290 -16.0787 -15.8481 -15.8312 -15.7631 -15.6274 -15.5381 -13.3752 -13.0637 -12.4673 -12.1980 -12.0903 -11.8917 -11.3786 -10.1775 -10.1519 -9.9778 -9.9722 -9.9361 -9.8183 -9.7374 2.9452 4.3723 4.4417 4.9656 5.2234 6.3764 6.7212 7.9923 8.1806 8.8743 9.0385 9.4384 9.6059 10.0465 22.1364 22.4148 22.8842 23.6975 24.0265 24.3794 24.8636 24.9822 25.3790 25.5823 26.2798 26.3799 26.7332 27.2529 27.6045 28.0165 28.3228 28.6158 29.5844 29.9231 30.3806 31.1033 31.3011 31.8568 32.1443 32.5017 33.0581 33.4736 33.8093 34.1548 35.1134 36.1098 37.2251 38.1180 39.3029 47.0854 47.5597 47.8916 48.2108 48.3019 48.3934 48.4796 48.5347 48.5643 48.6262 48.7253 48.8368 48.9086 48.9396 49.0055 49.1743 49.2848 49.4519 49.5141 50.7561 51.2478 51.5938 53.2875 53.4670 53.8892 54.3068 54.9051 55.3820 67.8417 68.1940 68.9355 69.0347 69.6091 70.0706 70.5344 73.5382 73.9888 74.3991 74.7962 75.1520 75.5470 76.3366 687.3345 688.9694 691.3380 694.2382 695.1906 695.2588 696.6365 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 -0.945523 0.448632 0.453034 0.449190 -0.904385 0.472273 -0.920094 0.461310 0.468167 0.459130 -0.930091 0.453451 -0.917714 0.455661 0.455746 -0.903365 0.464107 0.466886 -0.910162 0.460186 0.463560 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 8.9455 0.5514 0.5470 0.5508 8.9044 0.5277 8.9201 0.5387 0.5318 0.5409 8.9301 0.5465 8.9177 0.5443 0.5443 8.9034 0.5359 0.5331 8.9102 0.5398 0.5364 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 -0.9455 0.4486 0.4530 0.4492 -0.9044 0.4723 -0.9201 0.4613 0.4682 0.4591 -0.9301 0.4535 -0.9177 0.4557 0.4557 -0.9034 0.4641 0.4669 -0.9102 0.4602 0.4636 1.5995 0.8257 0.8187 0.8149 1.6803 0.8018 1.6225 0.8160 0.7663 0.7735 1.6122 0.8173 1.6175 0.8197 0.7770 1.6685 0.8094 0.7675 1.6339 0.7728 0.8077 1.5995 0.8257 0.8187 0.8149 1.6803 0.8018 1.6225 0.8160 0.7663 0.7735 1.6122 0.8173 1.6175 0.8197 0.7770 1.6685 0.8094 0.7675 1.6339 0.7728 0.8077 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6790 0.6897 0.1825 0.1477 0.1270 0.7176 0.6173 0.7634 0.1232 0.1373 0.1813 0.6334 0.7742 0.6938 0.1564 0.6622 0.7783 0.6459 0.7649 0.1612 0.7741 0.6695 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007544983 -533.957963725232 -0.46911 -0.06464 -0.53376 0.76791 0.12565 0.89356 1.95396 0.25475 2.20871 2.44167 6.20624 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:-.4809,.2719,-2.1041;.0037,-.5773,-2.1128;.0799,.8512,-1.553;1.7508,-.1341,.2723;-.8416,-.5563,1.788;-1.4684,-.5416,1.0182;-2.4008,-.401,-.3543;-1.7291,-.1363,-1.0311;-1.2651,-1.081,2.4749;-2.9492,.3821,-.2375;1.65,-1.0438,.5944;.7957,-1.0079,1.0647;.9373,-2.1073,-1.8237;1.2294,-1.8062,-.9361;.2711,-2.7778,-1.6377;1.2033,1.6717,-.3773;.7535,1.9097,.4646;1.705,2.4507,-.6379;-.0348,2.0564,2.0145;.6925,2.0487,2.6451;-.3851,1.1417,2.0468; 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 392.9350067553 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 3.157e-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:-.4809,.2719,-2.1041;.0037,-.5773,-2.1128;.0799,.8512,-1.553;1.7508,-.1341,.2723;-.8416,-.5563,1.788;-1.4684,-.5416,1.0182;-2.4008,-.401,-.3543;-1.7291,-.1363,-1.0311;-1.2651,-1.081,2.4749;-2.9492,.3821,-.2375;1.65,-1.0438,.5944;.7957,-1.0079,1.0647;.9373,-2.1073,-1.8237;1.2294,-1.8062,-.9361;.2711,-2.7778,-1.6377;1.2033,1.6717,-.3773;.7535,1.9097,.4646;1.705,2.4507,-.6379;-.0348,2.0564,2.0145;.6925,2.0487,2.6451;-.3851,1.1417,2.0468; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1527 GEPOL Volume 817.5317 GEPOL Surface-area 659.5803 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00994024 392.93500676 -926.94494700 -1518.81120934 591.86626234 -0.06046511 -1064.67592555 530.66598530 2.00630143 34.999952513252 34.999952513252 69.999905026503 -35.078892947906 -3.127027962837 -38.205920910743 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 -530.2441 -530.1945 -530.1271 -530.0467 -529.9777 -529.9696 -529.7975 -30.5209 -30.2104 -30.1578 -30.0285 -29.8296 -29.5956 -29.4497 -16.2442 -16.0753 -15.8562 -15.8236 -15.7713 -15.6215 -15.5395 -13.3724 -13.0526 -12.4766 -12.2144 -12.1149 -11.8900 -11.3944 -10.1816 -10.1618 -9.9828 -9.9771 -9.9381 -9.8243 -9.7314 2.9391 4.3780 4.4561 4.9857 5.2504 6.3671 6.7203 7.9814 8.1596 8.8258 9.0074 9.4059 9.6052 9.9781 22.1624 22.4268 22.8777 23.7058 24.0455 24.3777 24.8594 25.0279 25.4170 25.6012 26.2976 26.4128 26.7671 27.2924 27.6387 28.0394 28.3464 28.5962 29.5765 29.8593 30.4337 31.0587 31.2896 31.8140 32.0915 32.5274 33.0511 33.4084 33.7745 34.1322 35.0946 36.1258 37.2677 38.1007 39.3428 47.0597 47.5902 47.8993 48.1979 48.2892 48.3808 48.4594 48.5148 48.5645 48.6148 48.7162 48.8145 48.9063 48.9475 48.9976 49.1781 49.2974 49.4545 49.4995 50.7296 51.1432 51.5095 53.2561 53.4638 53.9019 54.3428 54.8915 55.3409 67.7827 68.2021 68.8962 69.0041 69.6510 70.0864 70.5435 73.5790 73.9931 74.3065 74.7511 75.0169 75.5094 76.0849 687.3036 688.9531 691.2840 694.2406 695.0880 695.2175 696.5246 -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 -0.945875 0.447461 0.452574 0.448410 -0.903033 0.471771 -0.918328 0.460286 0.468438 0.459243 -0.928832 0.453812 -0.917199 0.454914 0.455583 -0.903101 0.463513 0.466379 -0.909464 0.460129 0.463320 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 8.9459 0.5525 0.5474 0.5516 8.9030 0.5282 8.9183 0.5397 0.5316 0.5408 8.9288 0.5462 8.9172 0.5451 0.5444 8.9031 0.5365 0.5336 8.9095 0.5399 0.5367 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 -0.9459 0.4475 0.4526 0.4484 -0.9030 0.4718 -0.9183 0.4603 0.4684 0.4592 -0.9288 0.4538 -0.9172 0.4549 0.4556 -0.9031 0.4635 0.4664 -0.9095 0.4601 0.4633 1.5979 0.8266 0.8192 0.8150 1.6824 0.8026 1.6245 0.8171 0.7660 0.7734 1.6136 0.8168 1.6177 0.8204 0.7770 1.6682 0.8101 0.7678 1.6349 0.7727 0.8080 1.5979 0.8266 0.8192 0.8150 1.6824 0.8026 1.6245 0.8171 0.7660 0.7734 1.6136 0.8168 1.6177 0.8204 0.7770 1.6682 0.8101 0.7678 1.6349 0.7727 0.8080 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6812 0.6903 0.1789 0.1468 0.1275 0.7204 0.6203 0.7632 0.1233 0.1366 0.1792 0.6383 0.7742 0.6936 0.1561 0.6633 0.7784 0.6467 0.7655 0.1612 0.7741 0.6708 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007529051 -533.958159544738 -0.48327 -0.07076 -0.55403 0.78130 0.12161 0.90290 1.96893 0.27241 2.24134 2.47907 6.30129 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:-.4819,.2802,-2.1132;.0024,-.5701,-2.1187;.0764,.8579,-1.5575;1.763,-.1434,.2831;-.8337,-.5625,1.7842;-1.4655,-.5431,1.02;-2.4054,-.4046,-.3567;-1.7367,-.1343,-1.034;-1.2603,-1.0766,2.4764;-2.949,.3788,-.2255;1.6574,-1.0525,.6034;.8032,-1.0149,1.0736;.935,-2.1012,-1.8214;1.233,-1.8041,-.9335;.2631,-2.7639,-1.6377;1.201,1.6658,-.3784;.7509,1.9076,.4628;1.715,2.4383,-.633;-.0479,2.0582,2.0092;.6871,2.0581,2.6308;-.3899,1.1397,2.0444; 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 392.7068023555 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 3.198e-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 0.017 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.4819,.2802,-2.1132;.0024,-.5701,-2.1187;.0764,.8579,-1.5575;1.763,-.1434,.2831;-.8337,-.5625,1.7842;-1.4655,-.5431,1.02;-2.4054,-.4046,-.3567;-1.7367,-.1343,-1.034;-1.2603,-1.0766,2.4764;-2.949,.3788,-.2255;1.6574,-1.0525,.6034;.8032,-1.0149,1.0736;.935,-2.1012,-1.8214;1.233,-1.8041,-.9335;.2631,-2.7639,-1.6377;1.201,1.6658,-.3784;.7509,1.9076,.4628;1.715,2.4383,-.633;-.0479,2.0582,2.0092;.6871,2.0581,2.6308;-.3899,1.1397,2.0444; 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 1528 GEPOL Volume 818.0708 GEPOL Surface-area 660.3886 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00985823 392.70680236 -926.71666059 -1518.35120551 591.63454492 -0.06081701 -1064.67816335 530.66830512 2.00629688 34.999952453114 34.999952453114 69.999904906228 -35.078954626411 -3.126813288555 -38.205767914966 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 -530.2616 -530.2003 -530.1381 -530.0577 -529.9660 -529.9640 -529.7897 -30.5247 -30.2137 -30.1562 -30.0306 -29.8296 -29.6065 -29.4451 -16.2457 -16.0671 -15.8576 -15.8342 -15.7736 -15.6151 -15.5497 -13.3677 -13.0452 -12.4713 -12.2186 -12.1206 -11.8853 -11.4001 -10.1871 -10.1619 -9.9872 -9.9838 -9.9399 -9.8225 -9.7245 2.9333 4.3784 4.4577 4.9907 5.2532 6.3626 6.7142 7.9683 8.1502 8.7931 8.9926 9.3885 9.5956 9.9270 22.1771 22.4207 22.8781 23.7184 24.0573 24.3739 24.8595 25.0401 25.4230 25.6151 26.2970 26.4256 26.7693 27.2908 27.6483 28.0445 28.3460 28.5826 29.5723 29.8235 30.4567 31.0252 31.2715 31.7862 32.0600 32.5251 33.0238 33.3767 33.7449 34.1272 35.0769 36.1336 37.2692 38.0884 39.3548 47.0533 47.6008 47.9157 48.1974 48.2950 48.3843 48.4567 48.5053 48.5677 48.6143 48.7096 48.8062 48.9006 48.9503 48.9983 49.1784 49.3073 49.4543 49.4978 50.7028 51.0790 51.4762 53.2081 53.4783 53.8945 54.3503 54.8763 55.3195 67.7611 68.1956 68.8557 68.9948 69.6397 70.0610 70.5313 73.4997 74.0238 74.2957 74.6569 74.9484 75.4709 75.9631 687.2702 688.9295 691.2510 694.2352 695.0138 695.1884 696.4656 -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 -0.946267 0.447031 0.452348 0.448058 -0.902156 0.471529 -0.917703 0.459595 0.468801 0.459441 -0.928552 0.454325 -0.916964 0.454600 0.455578 -0.902980 0.463150 0.466228 -0.909645 0.460243 0.463340 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 8.9463 0.5530 0.5477 0.5519 8.9022 0.5285 8.9177 0.5404 0.5312 0.5406 8.9286 0.5457 8.9170 0.5454 0.5444 8.9030 0.5368 0.5338 8.9096 0.5398 0.5367 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 -0.9463 0.4470 0.4523 0.4481 -0.9022 0.4715 -0.9177 0.4596 0.4688 0.4594 -0.9286 0.4543 -0.9170 0.4546 0.4556 -0.9030 0.4632 0.4662 -0.9096 0.4602 0.4633 1.5970 0.8268 0.8194 0.8150 1.6839 0.8029 1.6251 0.8178 0.7656 0.7731 1.6139 0.8163 1.6178 0.8207 0.7769 1.6680 0.8104 0.7679 1.6348 0.7726 0.8079 1.5970 0.8268 0.8194 0.8150 1.6839 0.8029 1.6251 0.8178 0.7656 0.7731 1.6139 0.8163 1.6178 0.8207 0.7769 1.6680 0.8104 0.7679 1.6348 0.7726 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6820 0.6904 0.1772 0.1463 0.1277 0.7216 0.6220 0.7630 0.1233 0.1366 0.1780 0.6407 0.7740 0.6931 0.1561 0.6637 0.7783 0.6471 0.7657 0.1613 0.7739 0.6708 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007519854 -533.958224547646 -0.46310 -0.07386 -0.53696 0.80168 0.11656 0.91824 1.99522 0.28282 2.27804 2.51415 6.39047 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:-.4817,.2862,-2.12;.0035,-.5642,-2.126;.0754,.8633,-1.5625;1.7742,-.1492,.2909;-.8252,-.5702,1.7827;-1.4592,-.5499,1.0213;-2.4073,-.4076,-.3579;-1.741,-.1341,-1.0355;-1.2565,-1.0725,2.481;-2.945,.3775,-.2129;1.6657,-1.0575,.6117;.8103,-1.0212,1.0804;.9359,-2.0969,-1.8184;1.2321,-1.802,-.9277;.2432,-2.743,-1.6374;1.201,1.6619,-.3801;.7461,1.9048,.4582;1.726,2.4292,-.6274;-.0613,2.0571,2.0014;.6769,2.066,2.6183;-.3959,1.1357,2.0378; 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 392.5523646814 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 0.005 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" 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:-.4817,.2862,-2.12;.0035,-.5642,-2.126;.0754,.8633,-1.5625;1.7742,-.1492,.2909;-.8252,-.5702,1.7827;-1.4592,-.5499,1.0213;-2.4073,-.4076,-.3579;-1.741,-.1341,-1.0355;-1.2565,-1.0725,2.481;-2.945,.3775,-.2129;1.6657,-1.0575,.6117;.8103,-1.0212,1.0804;.9359,-2.0969,-1.8184;1.2321,-1.802,-.9277;.2432,-2.743,-1.6374;1.201,1.6619,-.3801;.7461,1.9048,.4582;1.726,2.4292,-.6274;-.0613,2.0571,2.0014;.6769,2.066,2.6183;-.3959,1.1357,2.0378; 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 1533 GEPOL Volume 818.5926 GEPOL Surface-area 661.0978 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00979308 392.55236468 -926.56215776 -1518.03299867 591.47084091 -0.06125587 -1064.67079834 530.66100526 2.00631060 34.999956028544 34.999956028544 69.999912057088 -35.077733513919 -3.126545310776 -38.204278824695 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 -530.2809 -530.1995 -530.1332 -530.0642 -529.9866 -529.9657 -529.7808 -30.5266 -30.2143 -30.1462 -30.0290 -29.8224 -29.6102 -29.4367 -16.2498 -16.0661 -15.8609 -15.8274 -15.7674 -15.6087 -15.5579 -13.3592 -13.0353 -12.4636 -12.2208 -12.1253 -11.8805 -11.4025 -10.1956 -10.1605 -9.9899 -9.9833 -9.9375 -9.8234 -9.7197 2.9236 4.3647 4.4526 4.9892 5.2533 6.3468 6.7038 7.9609 8.1414 8.7612 8.9862 9.3680 9.5882 9.8873 22.1907 22.4242 22.8779 23.7306 24.0572 24.3731 24.8580 25.0518 25.4254 25.6158 26.2933 26.4104 26.7549 27.2799 27.6486 28.0526 28.3464 28.5613 29.5628 29.7885 30.4801 30.9985 31.2584 31.7575 32.0330 32.5287 32.9953 33.3307 33.7199 34.1158 35.0683 36.1467 37.2753 38.0874 39.3737 47.0478 47.6158 47.9309 48.2011 48.3053 48.3870 48.4569 48.4979 48.5787 48.6194 48.7128 48.7974 48.8964 48.9491 49.0025 49.1822 49.3203 49.4622 49.5019 50.6925 51.0263 51.4070 53.1745 53.4897 53.8935 54.3546 54.8716 55.2987 67.7289 68.2020 68.8047 68.9084 69.6192 70.0254 70.4716 73.4846 74.0440 74.2373 74.5750 74.9164 75.4129 75.8484 687.2438 688.9063 691.2249 694.2249 694.9654 695.1685 696.4152 -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 -0.946300 0.446545 0.452161 0.447816 -0.901433 0.471385 -0.917207 0.459092 0.469226 0.459540 -0.928421 0.454875 -0.917072 0.454299 0.455640 -0.902871 0.462897 0.466107 -0.909854 0.460243 0.463331 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 8.9463 0.5535 0.5478 0.5522 8.9014 0.5286 8.9172 0.5409 0.5308 0.5405 8.9284 0.5451 8.9171 0.5457 0.5444 8.9029 0.5371 0.5339 8.9099 0.5398 0.5367 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 -0.9463 0.4465 0.4522 0.4478 -0.9014 0.4714 -0.9172 0.4591 0.4692 0.4595 -0.9284 0.4549 -0.9171 0.4543 0.4556 -0.9029 0.4629 0.4661 -0.9099 0.4602 0.4633 1.5965 0.8270 0.8196 0.8151 1.6852 0.8031 1.6256 0.8184 0.7652 0.7730 1.6140 0.8158 1.6176 0.8210 0.7769 1.6679 0.8107 0.7680 1.6344 0.7726 0.8080 1.5965 0.8270 0.8196 0.8151 1.6852 0.8031 1.6256 0.8184 0.7652 0.7730 1.6140 0.8158 1.6176 0.8210 0.7769 1.6679 0.8107 0.7680 1.6344 0.7726 0.8080 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6828 0.6906 0.1758 0.1459 0.1278 0.7224 0.6233 0.7626 0.1234 0.1369 0.1768 0.6427 0.7739 0.6925 0.1563 0.6638 0.7781 0.6473 0.7659 0.1613 0.7738 0.6705 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007517506 -533.958254051617 -0.46969 -0.07601 -0.54570 0.82765 0.11412 0.94177 2.01397 0.29148 2.30545 2.54948 6.48026 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:-.4819,.2893,-2.1209;.0012,-.5623,-2.1298;.0777,.8642,-1.5643;1.7764,-.1485,.2909;-.8228,-.5749,1.7849;-1.4546,-.5552,1.0219;-2.4044,-.4063,-.3568;-1.7387,-.1322,-1.0345;-1.2574,-1.0732,2.484;-2.9416,.378,-.2096;1.6673,-1.0564,.6125;.8127,-1.0219,1.0829;.9286,-2.0939,-1.8153;1.2277,-1.7983,-.926;.2411,-2.7411,-1.6342;1.2044,1.6619,-.3813;.7464,1.9035,.4557;1.7314,2.4281,-.6261;-.0671,2.0529,1.996;.6684,2.0696,2.6151;-.3973,1.1302,2.0331; 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 392.7234880467 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 3.229e-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 0.016 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.4819,.2893,-2.1209;.0012,-.5623,-2.1298;.0777,.8642,-1.5643;1.7764,-.1485,.2909;-.8228,-.5749,1.7849;-1.4546,-.5552,1.0219;-2.4044,-.4063,-.3568;-1.7387,-.1322,-1.0345;-1.2574,-1.0732,2.484;-2.9416,.378,-.2096;1.6673,-1.0564,.6125;.8127,-1.0219,1.0829;.9286,-2.0939,-1.8153;1.2277,-1.7983,-.926;.2411,-2.7411,-1.6342;1.2044,1.6619,-.3813;.7464,1.9035,.4557;1.7314,2.4281,-.6261;-.0671,2.0529,1.996;.6684,2.0696,2.6151;-.3973,1.1302,2.0331; 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 1534 GEPOL Volume 818.4026 GEPOL Surface-area 660.7561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00982143 392.72348805 -926.73330947 -1518.37351705 591.64020758 -0.06113640 -1064.68133972 530.67151829 2.00629071 34.999959335790 34.999959335790 69.999918671580 -35.079240937810 -3.126701405552 -38.205942343362 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 -530.2910 -530.1974 -530.1275 -530.0619 -529.9731 -529.9643 -529.7743 -30.5307 -30.2164 -30.1539 -30.0309 -29.8273 -29.6130 -29.4392 -16.2598 -16.0755 -15.8685 -15.8399 -15.7819 -15.6146 -15.5652 -13.3583 -13.0349 -12.4576 -12.2167 -12.1243 -11.8782 -11.3993 -10.2017 -10.1604 -9.9895 -9.9821 -9.9383 -9.8256 -9.7161 2.9266 4.3761 4.4566 4.9974 5.2579 6.3540 6.7108 7.9692 8.1495 8.7742 8.9967 9.3699 9.5908 9.8893 22.2022 22.4279 22.8804 23.7389 24.0597 24.3773 24.8570 25.0551 25.4284 25.6227 26.2864 26.4107 26.7528 27.2750 27.6550 28.0475 28.3428 28.5621 29.5640 29.7790 30.4827 31.0142 31.2580 31.7620 32.0479 32.5351 33.0019 33.3386 33.7298 34.1376 35.0791 36.1589 37.2772 38.0873 39.3681 47.0460 47.6216 47.9326 48.2021 48.3113 48.3854 48.4570 48.4962 48.5748 48.6204 48.7119 48.7924 48.8918 48.9492 48.9994 49.1825 49.3207 49.4576 49.4987 50.7042 51.0274 51.4222 53.1818 53.4821 53.8948 54.3483 54.8759 55.2973 67.7497 68.2346 68.8221 68.9682 69.6319 70.0425 70.4991 73.5094 74.0723 74.2816 74.6006 74.9411 75.4302 75.8361 687.2499 688.9171 691.2434 694.2272 694.9689 695.1798 696.4153 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 -0.946257 0.446799 0.452056 0.447885 -0.901506 0.471520 -0.917380 0.459055 0.469458 0.459503 -0.928547 0.455069 -0.917104 0.454270 0.455558 -0.902911 0.462947 0.466109 -0.910181 0.460226 0.463431 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 8.9463 0.5532 0.5479 0.5521 8.9015 0.5285 8.9174 0.5409 0.5305 0.5405 8.9285 0.5449 8.9171 0.5457 0.5444 8.9029 0.5371 0.5339 8.9102 0.5398 0.5366 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 -0.9463 0.4468 0.4521 0.4479 -0.9015 0.4715 -0.9174 0.4591 0.4695 0.4595 -0.9285 0.4551 -0.9171 0.4543 0.4556 -0.9029 0.4629 0.4661 -0.9102 0.4602 0.4634 1.5967 0.8267 0.8197 0.8151 1.6853 0.8030 1.6252 0.8185 0.7650 0.7731 1.6139 0.8156 1.6174 0.8212 0.7769 1.6678 0.8107 0.7680 1.6339 0.7727 0.8080 1.5967 0.8267 0.8197 0.8151 1.6853 0.8030 1.6252 0.8185 0.7650 0.7731 1.6139 0.8156 1.6174 0.8212 0.7769 1.6678 0.8107 0.7680 1.6339 0.7727 0.8080 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6826 0.6908 0.1759 0.1459 0.1277 0.7222 0.6234 0.7624 0.1232 0.1373 0.1766 0.6426 0.7739 0.6923 0.1565 0.6636 0.7781 0.6473 0.7658 0.1613 0.7737 0.6700 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007522449 -533.958270071874 -0.46182 -0.07599 -0.53781 0.82905 0.11188 0.94093 2.01475 0.29287 2.30763 2.54946 6.48020 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:-.4819,.2893,-2.1209;.0012,-.5623,-2.1298;.0777,.8642,-1.5643;1.7764,-.1485,.2909;-.8228,-.5749,1.7849;-1.4546,-.5552,1.0219;-2.4044,-.4063,-.3568;-1.7387,-.1322,-1.0345;-1.2574,-1.0732,2.484;-2.9416,.378,-.2096;1.6673,-1.0564,.6125;.8127,-1.0219,1.0829;.9286,-2.0939,-1.8153;1.2277,-1.7983,-.926;.2411,-2.7411,-1.6342;1.2044,1.6619,-.3813;.7464,1.9035,.4557;1.7314,2.4281,-.6261;-.0671,2.0529,1.996;.6684,2.0696,2.6151;-.3973,1.1302,2.0331; 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 392.7234880467 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 3.229e-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:-.4819,.2893,-2.1209;.0012,-.5623,-2.1298;.0777,.8642,-1.5643;1.7764,-.1485,.2909;-.8228,-.5749,1.7849;-1.4546,-.5552,1.0219;-2.4044,-.4063,-.3568;-1.7387,-.1322,-1.0345;-1.2574,-1.0732,2.484;-2.9416,.378,-.2096;1.6673,-1.0564,.6125;.8127,-1.0219,1.0829;.9286,-2.0939,-1.8153;1.2277,-1.7983,-.926;.2411,-2.7411,-1.6342;1.2044,1.6619,-.3813;.7464,1.9035,.4557;1.7314,2.4281,-.6261;-.0671,2.0529,1.996;.6684,2.0696,2.6151;-.3973,1.1302,2.0331; 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 1534 GEPOL Volume 818.4026 GEPOL Surface-area 660.7561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00977874 392.72348805 -926.73326679 -1518.37124599 591.63797920 -0.06113826 -1064.67843065 530.66865191 2.00629607 34.999959334475 34.999959334475 69.999918668950 -35.079162413557 -3.126699045216 -38.205861458773 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 -530.2872 -530.1952 -530.1254 -530.0585 -529.9649 -529.9615 -529.7753 -30.5296 -30.2152 -30.1514 -30.0300 -29.8253 -29.6118 -29.4381 -16.2590 -16.0749 -15.8674 -15.8378 -15.7801 -15.6143 -15.5646 -13.3574 -13.0342 -12.4559 -12.2153 -12.1222 -11.8775 -11.3984 -10.2004 -10.1594 -9.9881 -9.9810 -9.9360 -9.8241 -9.7152 2.9271 4.3775 4.4574 4.9983 5.2587 6.3548 6.7116 7.9698 8.1503 8.7752 8.9971 9.3709 9.5912 9.8901 22.2029 22.4284 22.8806 23.7394 24.0608 24.3777 24.8575 25.0560 25.4296 25.6237 26.2871 26.4113 26.7540 27.2756 27.6560 28.0486 28.3438 28.5633 29.5647 29.7792 30.4835 31.0158 31.2590 31.7630 32.0495 32.5360 33.0030 33.3406 33.7308 34.1392 35.0799 36.1597 37.2781 38.0878 39.3689 47.0473 47.6226 47.9331 48.2027 48.3126 48.3871 48.4578 48.4976 48.5764 48.6213 48.7130 48.7932 48.8921 48.9499 49.0000 49.1841 49.3216 49.4594 49.4999 50.7049 51.0283 51.4236 53.1826 53.4828 53.8955 54.3492 54.8769 55.2985 67.7504 68.2356 68.8231 68.9709 69.6327 70.0432 70.4998 73.5102 74.0729 74.2839 74.6020 74.9416 75.4305 75.8371 687.2526 688.9201 691.2476 694.2296 694.9722 695.1817 696.4170 -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 -0.946294 0.446796 0.452052 0.447891 -0.901457 0.471500 -0.917338 0.459029 0.469448 0.459492 -0.928578 0.455077 -0.916977 0.454198 0.455545 -0.902883 0.462927 0.466108 -0.910182 0.460230 0.463417 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 8.9463 0.5532 0.5479 0.5521 8.9015 0.5285 8.9173 0.5410 0.5306 0.5405 8.9286 0.5449 8.9170 0.5458 0.5445 8.9029 0.5371 0.5339 8.9102 0.5398 0.5366 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 -0.9463 0.4468 0.4521 0.4479 -0.9015 0.4715 -0.9173 0.4590 0.4694 0.4595 -0.9286 0.4551 -0.9170 0.4542 0.4555 -0.9029 0.4629 0.4661 -0.9102 0.4602 0.4634 1.5967 0.8268 0.8197 0.8151 1.6854 0.8030 1.6252 0.8185 0.7650 0.7731 1.6139 0.8156 1.6176 0.8213 0.7769 1.6679 0.8107 0.7680 1.6339 0.7727 0.8081 1.5967 0.8268 0.8197 0.8151 1.6854 0.8030 1.6252 0.8185 0.7650 0.7731 1.6139 0.8156 1.6176 0.8213 0.7769 1.6679 0.8107 0.7680 1.6339 0.7727 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6825 0.6908 0.1759 0.1459 0.1277 0.7221 0.6234 0.7624 0.1232 0.1373 0.1766 0.6426 0.7739 0.6923 0.1565 0.6637 0.7782 0.6473 0.7658 0.1613 0.7737 0.6700 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007522449 -533.958227389260 -0.46182 -0.07606 -0.53788 0.82905 0.11162 0.94067 2.01475 0.29287 2.30762 2.54937 6.47999