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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9872,-.3371,-1.2839;-.7495,.1836,1.8427;-1.5629,-.4931,-2.0362;-.3897,1.0801,-1.1504;.1832,-1.2841,-1.1875;1.5326,1.0362,-.2161;-2.0115,-.7653,.9821;-1.7113,-1.6528,1.204;-.0235,.6854,2.2665;.732,.5447,1.6727;-1.6535,-.6051,.0344;1.8011,-.4629,-.1248;1.0246,-1.8461,-1.0278;1.5156,-1.7879,-1.8522;.0611,1.9673,-.9497;-.2706,2.1971,-.0747;2.096,.3913,.2524; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2699578318 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 2.762e-02 Time for diagonalization 0.003 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 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9872,-.3371,-1.2839;-.7495,.1836,1.8427;-1.5629,-.4931,-2.0362;-.3897,1.0801,-1.1504;.1832,-1.2841,-1.1875;1.5326,1.0362,-.2161;-2.0115,-.7653,.9821;-1.7113,-1.6528,1.204;-.0235,.6854,2.2665;.732,.5447,1.6727;-1.6535,-.6051,.0344;1.8011,-.4629,-.1248;1.0246,-1.8461,-1.0278;1.5156,-1.7879,-1.8522;.0611,1.9673,-.9497;-.2706,2.1971,-.0747;2.096,.3913,.2524; 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 1227 GEPOL Volume 686.2847 GEPOL Surface-area 562.8965 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22892965 293.26995783 -750.49888748 -1226.02056159 475.52167411 -0.12553253 -911.68417488 454.45524523 2.00610332 29.999997446121 29.999997446121 59.999994892242 -30.027866655329 -2.683939630217 -32.711806285546 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4759 -529.3614 -529.3161 -529.3069 -529.1788 -528.3790 -29.7057 -29.3367 -29.1881 -29.1582 -28.8863 -27.2715 -15.3714 -15.2588 -15.1779 -15.1609 -15.0180 -12.6966 -12.1366 -12.0465 -11.8846 -11.6708 -10.8318 -9.5483 -9.3741 -9.3381 -9.3042 -9.2830 -8.3382 -8.3303 3.4688 5.0248 5.1849 5.6708 6.5289 7.4973 9.0856 9.1111 9.7832 10.8671 11.0231 22.8620 23.2259 23.5343 23.5989 24.0556 24.9153 25.9850 26.1066 26.4366 26.6755 26.9703 27.5401 27.8016 28.1857 28.6556 29.1987 29.4823 31.0768 31.4737 32.4646 33.0349 33.3890 33.7815 34.1246 34.9686 35.6433 36.6924 39.4005 39.8712 47.6689 48.3187 48.7878 48.9353 49.0905 49.2063 49.3156 49.4300 49.5428 49.6198 49.7799 50.1130 50.2449 50.3578 50.4757 50.6825 50.8811 50.9409 51.3321 52.3058 53.2205 53.7515 55.0962 55.9451 56.1897 69.2195 69.5640 69.7652 70.3104 70.5811 71.8997 74.8058 75.1741 77.6483 78.7466 79.0567 687.0610 690.7899 694.6951 695.2979 696.0739 698.7274 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975244 0.429201 0.413133 0.443502 0.445374 0.430111 -0.951429 0.437877 -0.986085 0.419401 0.447172 0.433999 -0.951990 0.438666 -0.949616 0.430813 -0.954886 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9752 0.5708 0.5869 0.5565 0.5546 0.5699 8.9514 0.5621 8.9861 0.5806 0.5528 0.5660 8.9520 0.5613 8.9496 0.5692 8.9549 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 -0.9752 0.4292 0.4131 0.4435 0.4454 0.4301 -0.9514 0.4379 -0.9861 0.4194 0.4472 0.4340 -0.9520 0.4387 -0.9496 0.4308 -0.9549 1.6009 0.8499 0.8083 0.8375 0.8325 0.8432 1.5629 0.7915 1.4782 0.8523 0.8306 0.8436 1.5606 0.7912 1.5619 0.8066 1.5618 1.6009 0.8499 0.8083 0.8375 0.8325 0.8432 1.5629 0.7915 1.4782 0.8523 0.8306 0.8436 1.5606 0.7912 1.5619 0.8066 1.5618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.2388 0.2494 0.2531 0.1598 0.6933 0.5953 0.5763 0.1421 0.7014 0.7903 0.5733 0.7278 0.1244 0.1567 0.6892 0.7904 0.7850 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006018655 -457.186906513476 -0.72734 0.25027 -0.47708 -1.19247 0.03124 -1.16123 -1.95539 0.19586 -1.75953 2.16148 5.49406 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9877,-.3384,-1.2858;-.7503,.1919,1.8375;-1.5631,-.4948,-2.0383;-.4016,1.0813,-1.1461;.1854,-1.2835,-1.1886;1.5343,1.0354,-.2157;-2.0109,-.7633,.9823;-1.7156,-1.6514,1.2034;-.0165,.6688,2.2764;.7326,.5476,1.6721;-1.6531,-.6049,.0348;1.8051,-.4631,-.1276;1.0257,-1.8453,-1.0262;1.518,-1.7886,-1.85;.0614,1.9637,-.9513;-.2716,2.2054,-.0813;2.0944,.3904,.2557; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2455635025 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 2.761e-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 0.013 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9877,-.3384,-1.2858;-.7503,.1919,1.8375;-1.5631,-.4948,-2.0383;-.4016,1.0813,-1.1461;.1854,-1.2835,-1.1886;1.5343,1.0354,-.2157;-2.0109,-.7633,.9823;-1.7156,-1.6514,1.2034;-.0165,.6688,2.2764;.7326,.5476,1.6721;-1.6531,-.6049,.0348;1.8051,-.4631,-.1276;1.0257,-1.8453,-1.0262;1.518,-1.7886,-1.85;.0614,1.9637,-.9513;-.2716,2.2054,-.0813;2.0944,.3904,.2557; 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 1228 GEPOL Volume 686.2457 GEPOL Surface-area 562.7840 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22886649 293.24556350 -750.47442999 -1225.97642704 475.50199704 -0.12573481 -911.69143175 454.46256526 2.00608697 29.999997200936 29.999997200936 59.999994401871 -30.029116761148 -2.684033515103 -32.713150276250 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4737 -529.3516 -529.3191 -529.2967 -529.1650 -528.3769 -29.7074 -29.3404 -29.1917 -29.1612 -28.8881 -27.2703 -15.3743 -15.2614 -15.1766 -15.1661 -15.0205 -12.6924 -12.1439 -12.0417 -11.8885 -11.6618 -10.8343 -9.5435 -9.3738 -9.3426 -9.3126 -9.2658 -8.3398 -8.3280 3.4722 5.0230 5.1922 5.6753 6.5469 7.5106 9.0919 9.1137 9.8002 10.8726 11.0269 22.8708 23.2466 23.5329 23.6125 24.0499 24.9196 25.9977 26.1082 26.4285 26.6895 26.9675 27.5468 27.7982 28.1920 28.6516 29.2119 29.4927 31.0803 31.4849 32.4540 33.0249 33.3895 33.7605 34.1239 34.9692 35.6293 36.6308 39.3882 39.8829 47.6700 48.3126 48.7878 48.9381 49.0853 49.2020 49.2970 49.4295 49.5495 49.6208 49.7708 50.1056 50.2466 50.3578 50.4920 50.6868 50.8800 50.9502 51.3684 52.3130 53.2370 53.7545 55.1452 55.9179 56.2016 69.2231 69.5839 69.8501 70.4123 70.5887 71.9024 74.8036 75.2628 77.6206 78.7687 79.0069 687.0730 690.7976 694.7077 695.3399 696.0795 698.7238 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975347 0.429138 0.413048 0.443446 0.445257 0.430379 -0.951344 0.437882 -0.987204 0.419380 0.447251 0.434077 -0.951699 0.438793 -0.949668 0.431478 -0.954869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9753 0.5709 0.5870 0.5566 0.5547 0.5696 8.9513 0.5621 8.9872 0.5806 0.5527 0.5659 8.9517 0.5612 8.9497 0.5685 8.9549 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 -0.9753 0.4291 0.4130 0.4434 0.4453 0.4304 -0.9513 0.4379 -0.9872 0.4194 0.4473 0.4341 -0.9517 0.4388 -0.9497 0.4315 -0.9549 1.6005 0.8499 0.8083 0.8373 0.8327 0.8429 1.5630 0.7916 1.4762 0.8528 0.8306 0.8435 1.5611 0.7910 1.5617 0.8053 1.5621 1.6005 0.8499 0.8083 0.8373 0.8327 0.8429 1.5630 0.7916 1.4762 0.8528 0.8306 0.8435 1.5611 0.7910 1.5617 0.8053 1.5621 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7974 0.2391 0.2493 0.2527 0.1594 0.6936 0.5949 0.5768 0.1418 0.7014 0.7904 0.5737 0.7275 0.1251 0.1569 0.6890 0.7903 0.7856 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006014174 -457.186891739995 -0.74369 0.25258 -0.49111 -1.14599 0.02884 -1.11715 -1.98291 0.19408 -1.78884 2.16544 5.50412 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9881,-.338,-1.2866;-.7451,.1812,1.8449;-1.5634,-.4945,-2.0391;-.3985,1.0794,-1.1487;.1864,-1.2836,-1.1879;1.5333,1.0357,-.2151;-2.0118,-.7595,.9824;-1.7216,-1.6488,1.2029;-.0148,.6713,2.2731;.7355,.5426,1.6733;-1.6538,-.6032,.0351;1.8046,-.4626,-.1256;1.0273,-1.8437,-1.0252;1.519,-1.7875,-1.8494;.0599,1.9644,-.953;-.2772,2.2064,-.0853;2.0948,.3917,.2555; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2648296398 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 2.765e-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 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9881,-.338,-1.2866;-.7451,.1812,1.8449;-1.5634,-.4945,-2.0391;-.3985,1.0794,-1.1487;.1864,-1.2836,-1.1879;1.5333,1.0357,-.2151;-2.0118,-.7595,.9824;-1.7216,-1.6488,1.2029;-.0148,.6713,2.2731;.7355,.5426,1.6733;-1.6538,-.6032,.0351;1.8046,-.4626,-.1256;1.0273,-1.8437,-1.0252;1.519,-1.7875,-1.8494;.0599,1.9644,-.953;-.2772,2.2064,-.0853;2.0948,.3917,.2555; 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 1228 GEPOL Volume 686.1806 GEPOL Surface-area 562.7873 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22887954 293.26482964 -750.49370918 -1226.02271771 475.52900854 -0.12574530 -911.69956402 454.47068449 2.00606903 29.999993335515 29.999993335515 59.999986671030 -30.030071697726 -2.684089609065 -32.714161306791 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4763 -529.3469 -529.3253 -529.3025 -529.1640 -528.3739 -29.7105 -29.3483 -29.1930 -29.1664 -28.8957 -27.2680 -15.3768 -15.2668 -15.1813 -15.1708 -15.0326 -12.6927 -12.1445 -12.0414 -11.8890 -11.6639 -10.8342 -9.5461 -9.3713 -9.3446 -9.3077 -9.2796 -8.3367 -8.3280 3.4766 5.0301 5.1925 5.6755 6.5420 7.5146 9.0922 9.1297 9.8050 10.8753 11.0209 22.8690 23.2339 23.5435 23.6076 24.0632 24.9152 25.9971 26.1125 26.4370 26.6903 26.9786 27.5354 27.7995 28.1939 28.6509 29.2138 29.4912 31.0919 31.4887 32.4433 33.0286 33.3884 33.7604 34.1236 34.9671 35.6327 36.6472 39.3854 39.8850 47.6745 48.3188 48.7877 48.9378 49.0862 49.1991 49.3053 49.4278 49.5408 49.6127 49.7639 50.1050 50.2494 50.3522 50.4816 50.6769 50.8831 50.9505 51.3557 52.3131 53.2342 53.7536 55.1300 55.9286 56.2050 69.2277 69.6491 69.8719 70.4004 70.5820 71.9013 74.8270 75.2792 77.6463 78.7517 79.0240 687.0716 690.8018 694.7049 695.3401 696.0852 698.7206 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975397 0.429186 0.412962 0.443423 0.445283 0.430309 -0.951355 0.438072 -0.987275 0.419587 0.447122 0.434230 -0.951543 0.438918 -0.949974 0.431357 -0.954906 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9754 0.5708 0.5870 0.5566 0.5547 0.5697 8.9514 0.5619 8.9873 0.5804 0.5529 0.5658 8.9515 0.5611 8.9500 0.5686 8.9549 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 -0.9754 0.4292 0.4130 0.4434 0.4453 0.4303 -0.9514 0.4381 -0.9873 0.4196 0.4471 0.4342 -0.9515 0.4389 -0.9500 0.4314 -0.9549 1.6004 0.8499 0.8084 0.8374 0.8328 0.8430 1.5630 0.7913 1.4762 0.8526 0.8309 0.8434 1.5614 0.7909 1.5612 0.8054 1.5622 1.6004 0.8499 0.8084 0.8374 0.8328 0.8430 1.5630 0.7913 1.4762 0.8526 0.8309 0.8434 1.5614 0.7909 1.5612 0.8054 1.5622 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7974 0.2395 0.2490 0.2525 0.1594 0.6938 0.5945 0.5771 0.1416 0.7016 0.7902 0.5741 0.7273 0.1253 0.1570 0.6887 0.7902 0.7857 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006012790 -457.186911315007 -0.74565 0.25360 -0.49205 -1.17018 0.02561 -1.14457 -1.97137 0.19556 -1.77581 2.16925 5.51381 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9881,-.338,-1.2866;-.7451,.1812,1.8449;-1.5634,-.4945,-2.0391;-.3985,1.0794,-1.1487;.1864,-1.2836,-1.1879;1.5333,1.0357,-.2151;-2.0118,-.7595,.9824;-1.7216,-1.6488,1.2029;-.0148,.6713,2.2731;.7355,.5426,1.6733;-1.6538,-.6032,.0351;1.8046,-.4626,-.1256;1.0273,-1.8437,-1.0252;1.519,-1.7875,-1.8494;.0599,1.9644,-.953;-.2772,2.2064,-.0853;2.0948,.3917,.2555; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2648296398 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 2.765e-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 0.027 sec Total time needed 0.032 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9881,-.338,-1.2866;-.7451,.1812,1.8449;-1.5634,-.4945,-2.0391;-.3985,1.0794,-1.1487;.1864,-1.2836,-1.1879;1.5333,1.0357,-.2151;-2.0118,-.7595,.9824;-1.7216,-1.6488,1.2029;-.0148,.6713,2.2731;.7355,.5426,1.6733;-1.6538,-.6032,.0351;1.8046,-.4626,-.1256;1.0273,-1.8437,-1.0252;1.519,-1.7875,-1.8494;.0599,1.9644,-.953;-.2772,2.2064,-.0853;2.0948,.3917,.2555; 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 1228 GEPOL Volume 686.1806 GEPOL Surface-area 562.7873 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22884882 293.26482964 -750.49367846 -1226.02092556 475.52724711 -0.12574509 -911.69747534 454.46862653 2.00607352 29.999993336356 29.999993336356 59.999986672712 -30.030014356831 -2.684087454133 -32.714101810964 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4751 -529.3456 -529.3224 -529.2982 -529.1567 -528.3746 -29.7096 -29.3464 -29.1921 -29.1651 -28.8936 -27.2680 -15.3761 -15.2659 -15.1807 -15.1696 -15.0309 -12.6923 -12.1438 -12.0403 -11.8882 -11.6621 -10.8335 -9.5453 -9.3700 -9.3438 -9.3064 -9.2769 -8.3367 -8.3277 3.4771 5.0304 5.1932 5.6757 6.5430 7.5156 9.0926 9.1306 9.8058 10.8756 11.0215 22.8694 23.2346 23.5439 23.6079 24.0644 24.9158 25.9980 26.1131 26.4376 26.6910 26.9803 27.5366 27.8004 28.1945 28.6518 29.2146 29.4916 31.0926 31.4902 32.4441 33.0293 33.3892 33.7613 34.1239 34.9678 35.6331 36.6478 39.3861 39.8861 47.6752 48.3198 48.7889 48.9390 49.0871 49.1998 49.3064 49.4284 49.5421 49.6141 49.7649 50.1053 50.2503 50.3528 50.4834 50.6778 50.8831 50.9506 51.3565 52.3134 53.2348 53.7540 55.1316 55.9292 56.2057 69.2281 69.6507 69.8727 70.4017 70.5826 71.9014 74.8275 75.2812 77.6469 78.7523 79.0247 687.0729 690.8057 694.7067 695.3430 696.0890 698.7213 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975426 0.429140 0.412962 0.443417 0.445271 0.430294 -0.951299 0.438061 -0.987198 0.419565 0.447099 0.434223 -0.951492 0.438905 -0.949972 0.431350 -0.954901 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9754 0.5709 0.5870 0.5566 0.5547 0.5697 8.9513 0.5619 8.9872 0.5804 0.5529 0.5658 8.9515 0.5611 8.9500 0.5687 8.9549 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 -0.9754 0.4291 0.4130 0.4434 0.4453 0.4303 -0.9513 0.4381 -0.9872 0.4196 0.4471 0.4342 -0.9515 0.4389 -0.9500 0.4313 -0.9549 1.6004 0.8500 0.8084 0.8374 0.8328 0.8430 1.5631 0.7913 1.4763 0.8527 0.8309 0.8434 1.5615 0.7910 1.5612 0.8054 1.5622 1.6004 0.8500 0.8084 0.8374 0.8328 0.8430 1.5631 0.7913 1.4763 0.8527 0.8309 0.8434 1.5615 0.7910 1.5612 0.8054 1.5622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7974 0.2395 0.2490 0.2525 0.1594 0.6938 0.5945 0.5771 0.1417 0.7016 0.7902 0.5742 0.7273 0.1253 0.1570 0.6887 0.7902 0.7857 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006012790 -457.186880593393 -0.74565 0.25359 -0.49206 -1.17018 0.02555 -1.14463 -1.97137 0.19569 -1.77568 2.16918 5.51363