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:.0397,.9437,-.604;1.3111,1.48,.1177;.2073,1.0875,-1.5398;-1.4857,1.1917,-.4021;.1504,-.5112,-.4188;1.8025,-1.2907,.7768;-2.6358,-1.5551,-.4922;-1.6795,-1.6913,-.3827;2.1617,1.758,.5937;2.803,1.8777,-.112;-2.7164,-.5854,-.4568;2.5455,-.0005,1.0799;.2079,-1.5337,-.2356;.5302,-1.9172,-1.0565;-2.4888,1.2692,-.2823;-2.6141,1.3258,.6696;2.5985,-.962,1.2281; 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 278.0540829045 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 2.681e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -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:.0397,.9437,-.604;1.3111,1.48,.1177;.2073,1.0875,-1.5398;-1.4857,1.1917,-.4021;.1504,-.5112,-.4188;1.8025,-1.2907,.7768;-2.6358,-1.5551,-.4922;-1.6795,-1.6913,-.3827;2.1617,1.758,.5937;2.803,1.8777,-.112;-2.7164,-.5854,-.4568;2.5455,-.0005,1.0799;.2079,-1.5337,-.2356;.5302,-1.9172,-1.0565;-2.4888,1.2692,-.2823;-2.6141,1.3258,.6696;2.5985,-.962,1.2281; 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 1245 GEPOL Volume 687.8057 GEPOL Surface-area 565.2998 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22665802 278.05408290 -735.28074092 -1195.25979286 459.97905193 -0.13205362 -911.69965773 454.47299971 2.00605901 30.000003396941 30.000003396941 60.000006793881 -30.031515923586 -2.683029208645 -32.714545132231 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 -529.5091 -529.3713 -529.3616 -529.1281 -529.1182 -528.4460 -29.6306 -29.3902 -29.2414 -29.0039 -28.9667 -27.3247 -15.3657 -15.3308 -15.0989 -15.0705 -14.9366 -12.5888 -12.0720 -12.0094 -11.8777 -11.6514 -11.1406 -9.4394 -9.4172 -9.3807 -9.2899 -9.2737 -8.3335 -8.2995 3.5965 4.8258 4.9924 5.9543 6.8739 6.9370 8.9165 9.2949 9.3769 10.8424 11.1631 22.4507 23.3777 23.6092 23.9829 24.7122 25.4593 25.9446 26.2047 26.5234 26.9003 27.1362 27.3908 27.6387 28.2036 28.4122 28.8108 29.7178 30.7307 31.7245 31.7929 32.4896 32.9501 33.2440 34.1087 34.7345 34.9519 37.0705 39.4190 39.9121 46.4934 48.4533 48.6922 48.9509 48.9927 49.1783 49.2635 49.4171 49.4781 49.6511 49.6614 49.8097 50.1578 50.2095 50.4193 50.4297 50.7055 50.9290 52.1440 52.5011 53.3245 54.0369 55.1245 55.2226 56.5457 69.2648 69.6225 69.9084 69.9576 70.7577 71.7000 74.7648 75.2322 77.8593 78.0841 79.4069 686.2852 692.1134 694.1122 695.3142 695.4171 698.9070 -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 -0.974473 0.444996 0.413333 0.444492 0.452142 0.425744 -0.987572 0.425847 -0.947707 0.439344 0.423899 0.424777 -0.931387 0.443877 -0.948458 0.439983 -0.988838 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 8.9745 0.5550 0.5867 0.5555 0.5479 0.5743 8.9876 0.5742 8.9477 0.5607 0.5761 0.5752 8.9314 0.5561 8.9485 0.5600 8.9888 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 -0.9745 0.4450 0.4133 0.4445 0.4521 0.4257 -0.9876 0.4258 -0.9477 0.4393 0.4239 0.4248 -0.9314 0.4439 -0.9485 0.4400 -0.9888 1.6044 0.8358 0.8060 0.8359 0.8214 0.8465 1.4723 0.8467 1.5659 0.7906 0.8512 0.8507 1.6236 0.7862 1.5643 0.7896 1.4708 1.6044 0.8358 0.8060 0.8359 0.8214 0.8465 1.4723 0.8467 1.5659 0.7906 0.8512 0.8507 1.6236 0.7862 1.5643 0.7896 1.4708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2355 0.7984 0.2344 0.2712 0.5969 0.5981 0.5382 0.1271 0.7221 0.7214 0.7142 0.1277 0.7901 0.1427 0.1411 0.7121 0.7839 0.7898 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005425921 -457.185292737683 0.89769 -0.01817 0.87952 0.93503 -0.08971 0.84531 -1.76890 0.14644 -1.62245 2.02989 5.15958 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:.0391,.9445,-.6032;1.3092,1.4804,.1151;.2075,1.0883,-1.5389;-1.4859,1.1886,-.4084;.1504,-.5107,-.4193;1.8054,-1.2922,.7741;-2.6372,-1.5549,-.4839;-1.6799,-1.6931,-.3871;2.1591,1.7563,.5945;2.8019,1.8776,-.1098;-2.7147,-.5847,-.4532;2.5441,-.0005,1.0817;.2082,-1.5334,-.2376;.5307,-1.9148,-1.0597;-2.4885,1.2688,-.2828;-2.6082,1.328,.6693;2.5964,-.9618,1.2322; 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 278.1035406547 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 2.681e-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 0.012 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:.0391,.9445,-.6032;1.3092,1.4804,.1151;.2075,1.0883,-1.5389;-1.4859,1.1886,-.4084;.1504,-.5107,-.4193;1.8054,-1.2922,.7741;-2.6372,-1.5549,-.4839;-1.6799,-1.6931,-.3871;2.1591,1.7563,.5945;2.8019,1.8776,-.1098;-2.7147,-.5847,-.4532;2.5441,-.0005,1.0817;.2082,-1.5334,-.2376;.5307,-1.9148,-1.0597;-2.4885,1.2688,-.2828;-2.6082,1.328,.6693;2.5964,-.9618,1.2322; 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 1247 GEPOL Volume 687.7631 GEPOL Surface-area 565.1691 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22666161 278.10354065 -735.33020226 -1195.35759693 460.02739466 -0.13222930 -911.69939516 454.47273355 2.00605961 30.000005258678 30.000005258678 60.000010517356 -30.031571064228 -2.683081007187 -32.714652071415 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 -529.5019 -529.3625 -529.3585 -529.1273 -529.1188 -528.4549 -29.6287 -29.3880 -29.2369 -29.0018 -28.9667 -27.3311 -15.3634 -15.3250 -15.0942 -15.0712 -14.9375 -12.5913 -12.0737 -12.0092 -11.8761 -11.6514 -11.1392 -9.4337 -9.4131 -9.3784 -9.2892 -9.2776 -8.3368 -8.3030 3.5960 4.8293 4.9919 5.9542 6.8754 6.9373 8.9182 9.3016 9.3790 10.8626 11.1609 22.4263 23.3754 23.6115 23.9839 24.7035 25.4647 25.9492 26.2022 26.5307 26.9015 27.1434 27.3842 27.6318 28.2018 28.4144 28.8198 29.7199 30.7438 31.7239 31.7874 32.5057 32.9446 33.2390 34.0939 34.7401 34.9521 37.1160 39.4119 39.9482 46.5005 48.4591 48.6946 48.9481 49.0002 49.1790 49.2649 49.4209 49.4830 49.6501 49.6590 49.8216 50.1605 50.2141 50.4190 50.4292 50.7000 50.9223 52.1426 52.4955 53.3252 54.0218 55.1212 55.2243 56.5491 69.2606 69.6256 69.9148 69.9558 70.7577 71.7169 74.7647 75.2452 77.8977 78.1431 79.4039 686.2908 692.1290 694.1209 695.3276 695.4330 698.9236 -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 -0.974430 0.445115 0.413554 0.444616 0.452123 0.425670 -0.987646 0.425764 -0.947781 0.439208 0.423948 0.424811 -0.931259 0.443812 -0.948575 0.439924 -0.988854 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 8.9744 0.5549 0.5864 0.5554 0.5479 0.5743 8.9876 0.5742 8.9478 0.5608 0.5761 0.5752 8.9313 0.5562 8.9486 0.5601 8.9889 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 -0.9744 0.4451 0.4136 0.4446 0.4521 0.4257 -0.9876 0.4258 -0.9478 0.4392 0.4239 0.4248 -0.9313 0.4438 -0.9486 0.4399 -0.9889 1.6046 0.8354 0.8058 0.8358 0.8214 0.8466 1.4722 0.8468 1.5658 0.7907 0.8512 0.8507 1.6238 0.7862 1.5642 0.7897 1.4707 1.6046 0.8354 0.8058 0.8358 0.8214 0.8466 1.4722 0.8468 1.5658 0.7907 0.8512 0.8507 1.6238 0.7862 1.5642 0.7897 1.4707 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2357 0.7983 0.2347 0.2708 0.5963 0.5975 0.5387 0.1269 0.7223 0.7216 0.7139 0.1276 0.7902 0.1430 0.1414 0.7118 0.7840 0.7899 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005427024 -457.185289370063 0.91239 -0.01824 0.89415 0.93659 -0.08978 0.84681 -1.79646 0.14596 -1.65050 2.05931 5.23435 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:.0403,.9462,-.6041;1.3037,1.48,.1153;.2084,1.0911,-1.5398;-1.4814,1.1824,-.4113;.1512,-.5102,-.4228;1.8047,-1.2937,.7783;-2.6367,-1.5543,-.4857;-1.6813,-1.6947,-.3791;2.155,1.7536,.5957;2.7974,1.8755,-.1092;-2.7149,-.5844,-.4369;2.5383,.0003,1.0893;.2098,-1.5334,-.2442;.5325,-1.9101,-1.0691;-2.4846,1.2669,-.2867;-2.6036,1.3334,.6645;2.5987,-.9623,1.2289; 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 278.2117223760 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 2.677e-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 0.009 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:.0403,.9462,-.6041;1.3037,1.48,.1153;.2084,1.0911,-1.5398;-1.4814,1.1824,-.4113;.1512,-.5102,-.4228;1.8047,-1.2937,.7783;-2.6367,-1.5543,-.4857;-1.6813,-1.6947,-.3791;2.155,1.7536,.5957;2.7974,1.8755,-.1092;-2.7149,-.5844,-.4369;2.5383,.0003,1.0893;.2098,-1.5334,-.2442;.5325,-1.9101,-1.0691;-2.4846,1.2669,-.2867;-2.6036,1.3334,.6645;2.5987,-.9623,1.2289; 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 1247 GEPOL Volume 687.7713 GEPOL Surface-area 565.1831 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22666873 278.21172238 -735.43839111 -1195.57476298 460.13637187 -0.13203424 -911.70080834 454.47413961 2.00605651 30.000008122966 30.000008122966 60.000016245933 -30.031778115200 -2.683189103390 -32.714967218590 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 -529.5035 -529.3532 -529.3503 -529.1249 -529.1179 -528.4658 -29.6268 -29.3838 -29.2303 -28.9976 -28.9677 -27.3414 -15.3588 -15.3182 -15.0882 -15.0713 -14.9395 -12.5998 -12.0765 -12.0148 -11.8734 -11.6491 -11.1339 -9.4375 -9.4097 -9.3722 -9.2894 -9.2696 -8.3437 -8.3067 3.5973 4.8330 4.9927 5.9532 6.8738 6.9390 8.9252 9.3039 9.3815 10.8970 11.1609 22.4252 23.3505 23.6042 23.9858 24.7028 25.4455 25.9530 26.2003 26.5188 26.9010 27.1364 27.3935 27.6369 28.2063 28.4187 28.8288 29.7200 30.7614 31.7320 31.7884 32.5117 32.9346 33.2378 34.0938 34.7425 34.9512 37.1468 39.4209 39.8785 46.5141 48.4500 48.7013 48.9464 49.0074 49.1705 49.2744 49.4287 49.4876 49.6518 49.6603 49.8151 50.1586 50.2225 50.4216 50.4296 50.6962 50.9189 52.1642 52.4870 53.3185 54.0290 55.1192 55.2218 56.5469 69.2859 69.6128 69.9051 69.9700 70.7286 71.7243 74.7859 75.2417 78.0022 78.2434 79.3915 686.3023 692.1340 694.1354 695.3543 695.4406 698.9507 -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 -0.974279 0.445492 0.413935 0.444943 0.452278 0.425626 -0.987791 0.425714 -0.948168 0.438899 0.424014 0.424936 -0.931339 0.443680 -0.948890 0.439794 -0.988842 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 8.9743 0.5545 0.5861 0.5551 0.5477 0.5744 8.9878 0.5743 8.9482 0.5611 0.5760 0.5751 8.9313 0.5563 8.9489 0.5602 8.9888 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 -0.9743 0.4455 0.4139 0.4449 0.4523 0.4256 -0.9878 0.4257 -0.9482 0.4389 0.4240 0.4249 -0.9313 0.4437 -0.9489 0.4398 -0.9888 1.6046 0.8347 0.8056 0.8352 0.8212 0.8465 1.4720 0.8467 1.5655 0.7910 0.8513 0.8507 1.6236 0.7864 1.5640 0.7897 1.4707 1.6046 0.8347 0.8056 0.8352 0.8212 0.8465 1.4720 0.8467 1.5655 0.7910 0.8513 0.8507 1.6236 0.7864 1.5640 0.7897 1.4707 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2363 0.7980 0.2352 0.2699 0.5951 0.5963 0.5394 0.1263 0.7229 0.7220 0.7133 0.1272 0.7904 0.1435 0.1421 0.7114 0.7842 0.7900 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005429527 -457.185285100782 0.89931 -0.01836 0.88094 0.94297 -0.09028 0.85269 -1.76006 0.14339 -1.61667 2.02898 5.15725 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:.0415,.9466,-.6063;1.3009,1.4784,.1185;.2091,1.0926,-1.5419;-1.4776,1.1827,-.4069;.1524,-.5104,-.4256;1.8049,-1.294,.7785;-2.6379,-1.5544,-.4759;-1.6816,-1.6945,-.377;2.1536,1.7533,.5969;2.7945,1.8744,-.1094;-2.7143,-.5838,-.4406;2.5395,.0001,1.0862;.2107,-1.5336,-.248;.5333,-1.909,-1.0734;-2.4819,1.2656,-.2881;-2.6055,1.3339,.6624;2.5957,-.9615,1.2338; 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 278.2417626144 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 2.674e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -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:.0415,.9466,-.6063;1.3009,1.4784,.1185;.2091,1.0926,-1.5419;-1.4776,1.1827,-.4069;.1524,-.5104,-.4256;1.8049,-1.294,.7785;-2.6379,-1.5544,-.4759;-1.6816,-1.6945,-.377;2.1536,1.7533,.5969;2.7945,1.8744,-.1094;-2.7143,-.5838,-.4406;2.5395,.0001,1.0862;.2107,-1.5336,-.248;.5333,-1.909,-1.0734;-2.4819,1.2656,-.2881;-2.6055,1.3339,.6624;2.5957,-.9615,1.2338; 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 1247 GEPOL Volume 687.7339 GEPOL Surface-area 565.0787 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22666275 278.24176261 -735.46842536 -1195.63663563 460.16821027 -0.13208224 -911.70132635 454.47466360 2.00605534 30.000008781203 30.000008781203 60.000017562407 -30.031846379534 -2.683213286640 -32.715059666174 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 -529.5063 -529.3519 -529.3473 -529.1234 -529.1174 -528.4692 -29.6270 -29.3820 -29.2294 -28.9954 -28.9685 -27.3445 -15.3566 -15.3193 -15.0877 -15.0696 -14.9397 -12.6046 -12.0756 -12.0159 -11.8735 -11.6497 -11.1308 -9.4368 -9.4077 -9.3696 -9.2884 -9.2726 -8.3467 -8.3073 3.5969 4.8347 4.9924 5.9529 6.8736 6.9392 8.9273 9.3049 9.3836 10.9025 11.1608 22.4277 23.3553 23.6012 23.9843 24.6852 25.4554 25.9551 26.1930 26.5219 26.8987 27.1382 27.3865 27.6270 28.2138 28.4184 28.8363 29.7281 30.7615 31.7373 31.7887 32.5048 32.9159 33.2331 34.1020 34.7376 34.9629 37.1126 39.4194 39.8775 46.5145 48.4505 48.7041 48.9487 49.0054 49.1725 49.2758 49.4321 49.4902 49.6508 49.6585 49.8072 50.1565 50.2272 50.4207 50.4303 50.6983 50.9214 52.1701 52.4867 53.3142 54.0368 55.1197 55.2214 56.5438 69.2784 69.6192 69.9057 69.9855 70.7356 71.7063 74.7886 75.2462 78.0375 78.2509 79.3838 686.3035 692.1358 694.1444 695.3582 695.4436 698.9491 -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 -0.974248 0.445674 0.414022 0.445141 0.452398 0.425615 -0.987901 0.425686 -0.948367 0.438810 0.424055 0.424921 -0.931375 0.443659 -0.949045 0.439703 -0.988747 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 8.9742 0.5543 0.5860 0.5549 0.5476 0.5744 8.9879 0.5743 8.9484 0.5612 0.5759 0.5751 8.9314 0.5563 8.9490 0.5603 8.9887 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 -0.9742 0.4457 0.4140 0.4451 0.4524 0.4256 -0.9879 0.4257 -0.9484 0.4388 0.4241 0.4249 -0.9314 0.4437 -0.9490 0.4397 -0.9887 1.6045 0.8344 0.8056 0.8348 0.8211 0.8465 1.4719 0.8467 1.5654 0.7910 0.8513 0.8508 1.6234 0.7864 1.5639 0.7898 1.4708 1.6045 0.8344 0.8056 0.8348 0.8211 0.8465 1.4719 0.8467 1.5654 0.7910 0.8513 0.8508 1.6234 0.7864 1.5639 0.7898 1.4708 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.2364 0.7979 0.2353 0.2695 0.5946 0.5959 0.5397 0.1259 0.7232 0.7222 0.7130 0.1270 0.7904 0.1437 0.1424 0.7112 0.7842 0.7900 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005429943 -457.185282238363 0.90107 -0.01811 0.88296 0.94468 -0.09108 0.85360 -1.78008 0.14188 -1.63820 2.04742 5.20414 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:.0399,.9459,-.6083;1.3008,1.4762,.1136;.2098,1.092,-1.5433;-1.4787,1.1878,-.4158;.1534,-.5122,-.4275;1.8062,-1.294,.7767;-2.6389,-1.5547,-.4706;-1.6816,-1.6944,-.3781;2.1492,1.7532,.5992;2.7954,1.8747,-.1019;-2.715,-.5841,-.4367;2.5356,.0019,1.0893;.2116,-1.535,-.2509;.534,-1.9099,-1.076;-2.4828,1.263,-.2863;-2.5973,1.3361,.6656;2.5958,-.9601,1.234; 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 278.2485419263 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 2.679e-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 0.012 sec Total time needed 0.016 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:.0399,.9459,-.6083;1.3008,1.4762,.1136;.2098,1.092,-1.5433;-1.4787,1.1878,-.4158;.1534,-.5122,-.4275;1.8062,-1.294,.7767;-2.6389,-1.5547,-.4706;-1.6816,-1.6944,-.3781;2.1492,1.7532,.5992;2.7954,1.8747,-.1019;-2.715,-.5841,-.4367;2.5356,.0019,1.0893;.2116,-1.535,-.2509;.534,-1.9099,-1.076;-2.4828,1.263,-.2863;-2.5973,1.3361,.6656;2.5958,-.9601,1.234; 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 1248 GEPOL Volume 687.8145 GEPOL Surface-area 565.0460 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22669373 278.24854193 -735.47523566 -1195.65356779 460.17833213 -0.13214995 -911.69976645 454.47307272 2.00605893 30.000007386870 30.000007386870 60.000014773741 -30.031670416713 -2.683213993086 -32.714884409799 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 -529.5070 -529.3525 -529.3492 -529.1205 -529.1181 -528.4676 -29.6274 -29.3794 -29.2302 -28.9912 -28.9678 -27.3460 -15.3574 -15.3224 -15.0828 -15.0656 -14.9366 -12.6045 -12.0780 -12.0150 -11.8720 -11.6517 -11.1286 -9.4364 -9.4077 -9.3692 -9.2859 -9.2721 -8.3477 -8.3076 3.5976 4.8358 4.9922 5.9527 6.8729 6.9406 8.9277 9.3085 9.3808 10.9008 11.1539 22.4169 23.3532 23.6002 23.9806 24.7008 25.4472 25.9472 26.1910 26.5310 26.8978 27.1445 27.3882 27.6208 28.2056 28.4285 28.8399 29.7260 30.7662 31.7362 31.7941 32.5080 32.9032 33.2362 34.0982 34.7492 34.9559 37.1352 39.4038 39.8869 46.5149 48.4501 48.7045 48.9468 49.0115 49.1675 49.2687 49.4303 49.4909 49.6536 49.6612 49.8182 50.1584 50.2261 50.4222 50.4306 50.6970 50.9163 52.1717 52.4821 53.3174 54.0287 55.1183 55.2206 56.5367 69.2685 69.6223 69.9185 69.9694 70.7500 71.7297 74.7903 75.2456 77.9944 78.2476 79.3771 686.3027 692.1307 694.1536 695.3320 695.4588 698.9480 -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 -0.974151 0.445670 0.414095 0.445074 0.452295 0.425565 -0.988146 0.425586 -0.948465 0.438795 0.424188 0.424954 -0.931294 0.443730 -0.948882 0.439717 -0.988731 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 8.9742 0.5543 0.5859 0.5549 0.5477 0.5744 8.9881 0.5744 8.9485 0.5612 0.5758 0.5750 8.9313 0.5563 8.9489 0.5603 8.9887 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 -0.9742 0.4457 0.4141 0.4451 0.4523 0.4256 -0.9881 0.4256 -0.9485 0.4388 0.4242 0.4250 -0.9313 0.4437 -0.9489 0.4397 -0.9887 1.6049 0.8343 0.8054 0.8348 0.8213 0.8464 1.4716 0.8468 1.5652 0.7910 0.8513 0.8508 1.6234 0.7863 1.5643 0.7898 1.4709 1.6049 0.8343 0.8054 0.8348 0.8213 0.8464 1.4716 0.8468 1.5652 0.7910 0.8513 0.8508 1.6234 0.7863 1.5643 0.7898 1.4709 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.2368 0.7979 0.2357 0.2692 0.5941 0.5957 0.5403 0.1256 0.7235 0.7223 0.7126 0.1269 0.7904 0.1440 0.1428 0.7109 0.7842 0.7900 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005429162 -457.185306359524 0.91790 -0.01774 0.90016 0.95345 -0.09170 0.86175 -1.79129 0.14232 -1.64897 2.06688 5.25360 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:.0414,.9458,-.6108;1.2975,1.4762,.1156;.2112,1.0936,-1.5456;-1.4756,1.1838,-.4136;.1523,-.5139,-.4316;1.8085,-1.2945,.7741;-2.6394,-1.5537,-.4665;-1.6822,-1.6959,-.3771;2.1469,1.7518,.6009;2.7923,1.8745,-.1009;-2.7131,-.5828,-.4288;2.5342,.0026,1.0899;.2132,-1.5361,-.2551;.5351,-1.91,-1.0809;-2.4802,1.2637,-.2882;-2.5977,1.34,.663;2.5929,-.9588,1.2389; 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 278.2765041047 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 2.679e-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:.0414,.9458,-.6108;1.2975,1.4762,.1156;.2112,1.0936,-1.5456;-1.4756,1.1838,-.4136;.1523,-.5139,-.4316;1.8085,-1.2945,.7741;-2.6394,-1.5537,-.4665;-1.6822,-1.6959,-.3771;2.1469,1.7518,.6009;2.7923,1.8745,-.1009;-2.7131,-.5828,-.4288;2.5342,.0026,1.0899;.2132,-1.5361,-.2551;.5351,-1.91,-1.0809;-2.4802,1.2637,-.2882;-2.5977,1.34,.663;2.5929,-.9588,1.2389; 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 1248 GEPOL Volume 687.8332 GEPOL Surface-area 565.0553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22666714 278.27650410 -735.50317125 -1195.71161684 460.20844559 -0.13223804 -911.69993556 454.47326842 2.00605844 30.000006996716 30.000006996716 60.000013993432 -30.031739043587 -2.683236673347 -32.714975716935 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 -529.5076 -529.3481 -529.3420 -529.1213 -529.1171 -528.4750 -29.6270 -29.3777 -29.2290 -28.9887 -28.9679 -27.3486 -15.3551 -15.3239 -15.0818 -15.0645 -14.9358 -12.6078 -12.0774 -12.0161 -11.8714 -11.6510 -11.1257 -9.4354 -9.4052 -9.3643 -9.2872 -9.2749 -8.3507 -8.3087 3.5974 4.8369 4.9909 5.9520 6.8728 6.9407 8.9309 9.3097 9.3847 10.9129 11.1522 22.4203 23.3486 23.5967 23.9834 24.6888 25.4614 25.9529 26.1859 26.5283 26.9037 27.1409 27.3810 27.6164 28.2142 28.4296 28.8417 29.7301 30.7736 31.7341 31.7967 32.5146 32.8878 33.2342 34.0993 34.7401 34.9637 37.1115 39.4055 39.8999 46.5153 48.4517 48.7068 48.9471 49.0113 49.1704 49.2741 49.4320 49.4920 49.6541 49.6613 49.8129 50.1585 50.2308 50.4220 50.4310 50.6975 50.9170 52.1758 52.4775 53.3150 54.0293 55.1184 55.2188 56.5398 69.2782 69.6332 69.9207 69.9719 70.7539 71.7195 74.7881 75.2458 78.0384 78.2799 79.3609 686.3032 692.1344 694.1645 695.3540 695.4602 698.9502 -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 -0.974137 0.445675 0.414156 0.445237 0.452328 0.425497 -0.988114 0.425543 -0.948500 0.438761 0.424254 0.424988 -0.931218 0.443758 -0.949032 0.439624 -0.988820 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 8.9741 0.5543 0.5858 0.5548 0.5477 0.5745 8.9881 0.5745 8.9485 0.5612 0.5757 0.5750 8.9312 0.5562 8.9490 0.5604 8.9888 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 -0.9741 0.4457 0.4142 0.4452 0.4523 0.4255 -0.9881 0.4255 -0.9485 0.4388 0.4243 0.4250 -0.9312 0.4438 -0.9490 0.4396 -0.9888 1.6048 0.8342 0.8054 0.8346 0.8214 0.8464 1.4716 0.8467 1.5653 0.7910 0.8513 0.8508 1.6234 0.7863 1.5642 0.7898 1.4707 1.6048 0.8342 0.8054 0.8346 0.8214 0.8464 1.4716 0.8467 1.5653 0.7910 0.8513 0.8508 1.6234 0.7863 1.5642 0.7898 1.4707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2371 0.7978 0.2358 0.2687 0.5937 0.5952 0.5408 0.1254 0.7237 0.7226 0.7123 0.1266 0.7904 0.1444 0.1431 0.7106 0.7842 0.7901 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005429204 -457.185282317043 0.91755 -0.01812 0.89942 0.95257 -0.09260 0.85998 -1.79614 0.14100 -1.65515 2.07076 5.26344 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:.0431,.9461,-.6147;1.293,1.4768,.1192;.2132,1.0951,-1.5494;-1.4725,1.1797,-.4113;.1555,-.5155,-.4358;1.8032,-1.2931,.7816;-2.6409,-1.5524,-.4523;-1.683,-1.6966,-.3743;2.1439,1.7508,.6034;2.7885,1.8734,-.0992;-2.71,-.5802,-.4326;2.53,.0038,1.0942;.2142,-1.5375,-.261;.5371,-1.9106,-1.087;-2.4773,1.2652,-.2894;-2.5974,1.3408,.6611;2.5968,-.9593,1.2307; 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 278.2974989595 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 2.678e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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:.0431,.9461,-.6147;1.293,1.4768,.1192;.2132,1.0951,-1.5494;-1.4725,1.1797,-.4113;.1555,-.5155,-.4358;1.8032,-1.2931,.7816;-2.6409,-1.5524,-.4523;-1.683,-1.6966,-.3743;2.1439,1.7508,.6034;2.7885,1.8734,-.0992;-2.71,-.5802,-.4326;2.53,.0038,1.0942;.2142,-1.5375,-.261;.5371,-1.9106,-1.087;-2.4773,1.2652,-.2894;-2.5974,1.3408,.6611;2.5968,-.9593,1.2307; 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 1247 GEPOL Volume 687.8003 GEPOL Surface-area 564.9668 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22668410 278.29749896 -735.52418306 -1195.75204694 460.22786387 -0.13194925 -911.69963103 454.47294693 2.00605919 30.000009219841 30.000009219841 60.000018439681 -30.031682257884 -2.683236116672 -32.714918374556 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 -529.5107 -529.3482 -529.3464 -529.1234 -529.1177 -528.4686 -29.6273 -29.3789 -29.2302 -28.9884 -28.9687 -27.3454 -15.3553 -15.3256 -15.0848 -15.0629 -14.9345 -12.6103 -12.0787 -12.0189 -11.8709 -11.6502 -11.1224 -9.4435 -9.4059 -9.3724 -9.2807 -9.2679 -8.3493 -8.3062 3.5972 4.8398 4.9911 5.9534 6.8667 6.9364 8.9278 9.3069 9.3840 10.9225 11.1514 22.4450 23.3501 23.5823 23.9823 24.6800 25.4407 25.9595 26.1809 26.5409 26.8813 27.1450 27.3920 27.6156 28.2165 28.4163 28.8528 29.7287 30.7776 31.7375 31.8025 32.5254 32.8724 33.2344 34.1143 34.7310 34.9849 37.0752 39.3955 39.8353 46.5128 48.4411 48.7072 48.9459 49.0076 49.1671 49.2712 49.4373 49.4933 49.6553 49.6629 49.8040 50.1548 50.2368 50.4215 50.4294 50.7011 50.9241 52.1982 52.4755 53.3171 54.0510 55.1088 55.2103 56.5350 69.2703 69.6121 69.9163 70.0018 70.7370 71.7087 74.7878 75.2309 78.0750 78.3034 79.3329 686.3025 692.1319 694.1691 695.3522 695.4479 698.9426 -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 -0.974194 0.445904 0.414112 0.445387 0.452391 0.425453 -0.988051 0.425509 -0.948605 0.438674 0.424225 0.425148 -0.931189 0.443810 -0.949313 0.439574 -0.988835 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 8.9742 0.5541 0.5859 0.5546 0.5476 0.5745 8.9881 0.5745 8.9486 0.5613 0.5758 0.5749 8.9312 0.5562 8.9493 0.5604 8.9888 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 -0.9742 0.4459 0.4141 0.4454 0.4524 0.4255 -0.9881 0.4255 -0.9486 0.4387 0.4242 0.4251 -0.9312 0.4438 -0.9493 0.4396 -0.9888 1.6045 0.8339 0.8055 0.8343 0.8214 0.8463 1.4717 0.8467 1.5654 0.7912 0.8513 0.8508 1.6233 0.7863 1.5638 0.7899 1.4708 1.6045 0.8339 0.8055 0.8343 0.8214 0.8463 1.4717 0.8467 1.5654 0.7912 0.8513 0.8508 1.6233 0.7863 1.5638 0.7899 1.4708 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2373 0.7978 0.2361 0.2679 0.5933 0.5945 0.5417 0.1249 0.7242 0.7229 0.7120 0.1263 0.7905 0.1448 0.1434 0.7102 0.7842 0.7901 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005429915 -457.185298727714 0.90570 -0.01753 0.88817 0.95209 -0.09466 0.85742 -1.79043 0.14082 -1.64961 2.06040 5.23712 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:.0431,.9461,-.6147;1.293,1.4768,.1192;.2132,1.0951,-1.5494;-1.4725,1.1797,-.4113;.1555,-.5155,-.4358;1.8032,-1.2931,.7816;-2.6409,-1.5524,-.4523;-1.683,-1.6966,-.3743;2.1439,1.7508,.6034;2.7885,1.8734,-.0992;-2.71,-.5802,-.4326;2.53,.0038,1.0942;.2142,-1.5375,-.261;.5371,-1.9106,-1.087;-2.4773,1.2652,-.2894;-2.5974,1.3408,.6611;2.5968,-.9593,1.2307; 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 278.2974989595 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 2.678e-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 0.006 sec Total time needed 0.010 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:.0431,.9461,-.6147;1.293,1.4768,.1192;.2132,1.0951,-1.5494;-1.4725,1.1797,-.4113;.1555,-.5155,-.4358;1.8032,-1.2931,.7816;-2.6409,-1.5524,-.4523;-1.683,-1.6966,-.3743;2.1439,1.7508,.6034;2.7885,1.8734,-.0992;-2.71,-.5802,-.4326;2.53,.0038,1.0942;.2142,-1.5375,-.261;.5371,-1.9106,-1.087;-2.4773,1.2652,-.2894;-2.5974,1.3408,.6611;2.5968,-.9593,1.2307; 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 1247 GEPOL Volume 687.8003 GEPOL Surface-area 564.9668 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22668197 278.29749896 -735.52418093 -1195.75183921 460.22765829 -0.13194947 -911.69941753 454.47273556 2.00605965 30.000009217740 30.000009217740 60.000018435480 -30.031677065938 -2.683235990189 -32.714913056127 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 -529.5084 -529.3484 -529.3448 -529.1257 -529.1171 -528.4691 -29.6270 -29.3788 -29.2295 -28.9885 -28.9687 -27.3454 -15.3550 -15.3250 -15.0846 -15.0631 -14.9346 -12.6101 -12.0785 -12.0186 -11.8708 -11.6503 -11.1218 -9.4431 -9.4057 -9.3716 -9.2814 -9.2684 -8.3492 -8.3062 3.5974 4.8398 4.9914 5.9534 6.8669 6.9367 8.9279 9.3069 9.3842 10.9224 11.1519 22.4450 23.3504 23.5824 23.9822 24.6799 25.4410 25.9597 26.1811 26.5410 26.8809 27.1445 27.3924 27.6158 28.2167 28.4165 28.8526 29.7288 30.7777 31.7377 31.8026 32.5256 32.8727 33.2346 34.1146 34.7312 34.9850 37.0752 39.3957 39.8353 46.5130 48.4410 48.7072 48.9463 49.0075 49.1676 49.2715 49.4379 49.4934 49.6550 49.6627 49.8044 50.1550 50.2370 50.4212 50.4291 50.7013 50.9243 52.1984 52.4758 53.3172 54.0511 55.1089 55.2103 56.5355 69.2702 69.6121 69.9163 70.0023 70.7374 71.7089 74.7876 75.2308 78.0752 78.3035 79.3335 686.3029 692.1317 694.1686 695.3537 695.4478 698.9429 -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 -0.974218 0.445925 0.414120 0.445375 0.452380 0.425454 -0.988078 0.425526 -0.948618 0.438667 0.424220 0.425146 -0.931138 0.443791 -0.949299 0.439575 -0.988828 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 8.9742 0.5541 0.5859 0.5546 0.5476 0.5745 8.9881 0.5745 8.9486 0.5613 0.5758 0.5749 8.9311 0.5562 8.9493 0.5604 8.9888 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 -0.9742 0.4459 0.4141 0.4454 0.4524 0.4255 -0.9881 0.4255 -0.9486 0.4387 0.4242 0.4251 -0.9311 0.4438 -0.9493 0.4396 -0.9888 1.6045 0.8339 0.8055 0.8343 0.8214 0.8463 1.4717 0.8466 1.5654 0.7912 0.8513 0.8508 1.6233 0.7863 1.5638 0.7899 1.4708 1.6045 0.8339 0.8055 0.8343 0.8214 0.8463 1.4717 0.8466 1.5654 0.7912 0.8513 0.8508 1.6233 0.7863 1.5638 0.7899 1.4708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.7978 0.2361 0.2678 0.5932 0.5945 0.5418 0.1248 0.7242 0.7229 0.7120 0.1263 0.7905 0.1448 0.1434 0.7101 0.7843 0.7901 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005429915 -457.185296591156 0.90570 -0.01748 0.88822 0.95209 -0.09482 0.85727 -1.79043 0.14095 -1.64948 2.06025 5.23674