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:-.3467,.2367,-1.0213;.7836,1.1536,-.3825;-.4421,.368,-1.9692;-1.392,1.4586,-.4334;.4972,-1.1374,-.9067;1.8747,-1.2784,.7337;-2.2025,-1.2929,.1529;-1.5498,-.7294,-.3357;1.4676,1.6941,.1217;.9438,2.1941,.7527;-1.8442,-1.3356,1.0438;2.0478,.1838,1.0912;.9913,-1.9993,-.7616;.3339,-2.5668,-.3491;-2.0253,2.1189,-.0578;-2.678,1.5702,.3834;2.2495,-.7071,1.4271; 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 281.4964150419 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.005e-02 Time for diagonalization 0.004 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:-.3467,.2367,-1.0213;.7836,1.1536,-.3825;-.4421,.368,-1.9692;-1.392,1.4586,-.4334;.4972,-1.1374,-.9067;1.8747,-1.2784,.7337;-2.2025,-1.2929,.1529;-1.5498,-.7294,-.3357;1.4676,1.6941,.1217;.9438,2.1941,.7527;-1.8442,-1.3356,1.0438;2.0478,.1838,1.0912;.9913,-1.9993,-.7616;.3339,-2.5668,-.3491;-2.0253,2.1189,-.0578;-2.678,1.5702,.3834;2.2495,-.7071,1.4271; 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 1277 GEPOL Volume 697.4276 GEPOL Surface-area 587.7837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22115582 281.49641504 -738.71757086 -1201.95597209 463.23840122 -0.12794536 -911.70126871 454.48011289 2.00603116 30.000007493091 30.000007493091 60.000014986183 -30.031907214276 -2.679032805649 -32.710940019926 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 -529.4929 -529.4322 -529.3101 -529.2530 -529.1156 -528.4931 -29.6353 -29.3625 -29.3283 -29.1917 -28.9970 -27.2838 -15.3623 -15.3106 -15.2046 -15.0265 -14.8699 -12.8344 -12.0798 -12.0620 -11.7475 -11.4977 -11.0565 -9.4844 -9.4378 -9.4182 -9.3801 -9.2755 -8.4145 -8.3570 3.3547 4.7750 5.0848 5.6242 6.1640 6.9387 8.6651 9.0705 9.7793 10.2306 10.4659 22.6247 23.4889 23.5552 23.7357 25.0501 25.1811 25.3813 25.9312 26.2339 26.5972 26.9254 27.0485 27.2880 27.4375 28.0245 29.5281 29.6198 30.1959 31.0442 32.0980 32.9791 33.6986 33.8775 34.4336 34.5942 35.4870 35.9719 37.8815 40.3070 46.8326 48.0857 48.5439 48.6566 48.8349 49.1046 49.3232 49.3337 49.4314 49.5686 49.6714 49.7639 49.8578 50.1159 50.3332 50.4142 50.5331 50.6678 51.5237 51.6320 53.2496 54.3842 55.0062 55.2125 58.4715 69.1984 69.2695 69.4435 69.9835 70.3406 71.7216 74.8738 75.1528 76.4834 77.5438 77.8392 686.4268 691.9906 692.9615 694.5069 694.9874 698.0963 -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 -0.957204 0.446418 0.414242 0.434114 0.443564 0.425702 -0.967404 0.437311 -0.945857 0.440017 0.436249 0.425082 -0.942666 0.438750 -0.971192 0.431451 -0.988575 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 8.9572 0.5536 0.5858 0.5659 0.5564 0.5743 8.9674 0.5627 8.9459 0.5600 0.5638 0.5749 8.9427 0.5613 8.9712 0.5685 8.9886 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 -0.9572 0.4464 0.4142 0.4341 0.4436 0.4257 -0.9674 0.4373 -0.9459 0.4400 0.4362 0.4251 -0.9427 0.4387 -0.9712 0.4315 -0.9886 1.6559 0.8359 0.8060 0.8517 0.8403 0.8477 1.5002 0.8494 1.5682 0.7921 0.7939 0.8484 1.5725 0.7963 1.4864 0.8034 1.4717 1.6559 0.8359 0.8060 0.8517 0.8403 0.8477 1.5002 0.8494 1.5682 0.7921 0.7939 0.8484 1.5725 0.7963 1.4864 0.8034 1.4717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2181 0.7964 0.1798 0.2134 0.1821 0.6073 0.6580 0.6127 0.1356 0.7173 0.6513 0.7971 0.7879 0.1354 0.7180 0.7852 0.7953 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005629495 -457.182501036179 -1.40366 0.09996 -1.30370 -0.17803 -0.06974 -0.24777 -0.09831 0.17659 0.07828 1.32934 3.37892 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:-.3484,.2368,-1.0159;.7817,1.1536,-.38;-.4426,.367,-1.9641;-1.3938,1.4568,-.4344;.4917,-1.1386,-.9069;1.8786,-1.2783,.7346;-2.2072,-1.2908,.1484;-1.5502,-.7294,-.3362;1.4682,1.6937,.121;.9473,2.1928,.7563;-1.8498,-1.3421,1.0387;2.0515,.1848,1.0897;.9917,-1.9965,-.7588;.3371,-2.5682,-.3471;-2.0295,2.1197,-.0689;-2.6753,1.5755,.389;2.2578,-.7056,1.4241; 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 281.4961159779 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 2.993e-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 0.010 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:-.3484,.2368,-1.0159;.7817,1.1536,-.38;-.4426,.367,-1.9641;-1.3938,1.4568,-.4344;.4917,-1.1386,-.9069;1.8786,-1.2783,.7346;-2.2072,-1.2908,.1484;-1.5502,-.7294,-.3362;1.4682,1.6937,.121;.9473,2.1928,.7563;-1.8498,-1.3421,1.0387;2.0515,.1848,1.0897;.9917,-1.9965,-.7588;.3371,-2.5682,-.3471;-2.0295,2.1197,-.0689;-2.6753,1.5755,.389;2.2578,-.7056,1.4241; 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 1276 GEPOL Volume 697.1172 GEPOL Surface-area 587.3015 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22119174 281.49611598 -738.71730771 -1201.95841214 463.24110442 -0.12819110 -911.70358396 454.48239222 2.00602619 30.000007689388 30.000007689388 60.000015378776 -30.032334092623 -2.679154188769 -32.711488281392 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 -529.4929 -529.4312 -529.2988 -529.2439 -529.1111 -528.5013 -29.6337 -29.3572 -29.3272 -29.1892 -28.9948 -27.2913 -15.3596 -15.3113 -15.2054 -15.0260 -14.8695 -12.8366 -12.0824 -12.0597 -11.7440 -11.4940 -11.0558 -9.4817 -9.4343 -9.4165 -9.3741 -9.2752 -8.4169 -8.3631 3.3590 4.7717 5.0836 5.6263 6.1623 6.9411 8.6717 9.0765 9.8081 10.2578 10.4693 22.6247 23.4924 23.5495 23.7353 25.0453 25.1814 25.3694 25.9240 26.2372 26.5970 26.9262 27.0418 27.2914 27.4326 28.0418 29.5271 29.6135 30.2020 31.0431 32.0862 32.9711 33.6915 33.8618 34.4213 34.5922 35.5026 35.9915 37.9123 40.3261 46.8412 48.1005 48.5558 48.6635 48.8404 49.1034 49.3247 49.3351 49.4310 49.5698 49.6721 49.7754 49.8614 50.1157 50.3326 50.4171 50.5440 50.6704 51.5164 51.6255 53.2450 54.3920 55.0020 55.2072 58.4601 69.2267 69.2778 69.4513 70.0011 70.3260 71.7285 74.9127 75.2079 76.5346 77.5799 77.8903 686.4314 692.0342 693.0125 694.5059 695.0177 698.1308 -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 -0.957177 0.446529 0.414492 0.434330 0.443727 0.425768 -0.967768 0.437503 -0.945844 0.440003 0.436104 0.425020 -0.942622 0.438847 -0.971475 0.431347 -0.988785 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 8.9572 0.5535 0.5855 0.5657 0.5563 0.5742 8.9678 0.5625 8.9458 0.5600 0.5639 0.5750 8.9426 0.5612 8.9715 0.5687 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 -0.9572 0.4465 0.4145 0.4343 0.4437 0.4258 -0.9678 0.4375 -0.9458 0.4400 0.4361 0.4250 -0.9426 0.4388 -0.9715 0.4313 -0.9888 1.6559 0.8358 0.8057 0.8515 0.8401 0.8477 1.4996 0.8493 1.5683 0.7921 0.7940 0.8486 1.5726 0.7961 1.4860 0.8034 1.4714 1.6559 0.8358 0.8057 0.8515 0.8401 0.8477 1.4996 0.8493 1.5683 0.7921 0.7940 0.8486 1.5726 0.7961 1.4860 0.8034 1.4714 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2181 0.7963 0.1800 0.2132 0.1823 0.6071 0.6576 0.6127 0.1357 0.7173 0.6510 0.7973 0.7880 0.1356 0.7179 0.7853 0.7955 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005627318 -457.182517563008 -1.40049 0.10226 -1.29822 -0.19415 -0.06953 -0.26369 -0.07170 0.17278 0.10109 1.32858 3.37699 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:-.3484,.2368,-1.0159;.7817,1.1536,-.38;-.4426,.367,-1.9641;-1.3938,1.4568,-.4344;.4917,-1.1386,-.9069;1.8786,-1.2783,.7346;-2.2072,-1.2908,.1484;-1.5502,-.7294,-.3362;1.4682,1.6937,.121;.9473,2.1928,.7563;-1.8498,-1.3421,1.0387;2.0515,.1848,1.0897;.9917,-1.9965,-.7588;.3371,-2.5682,-.3471;-2.0295,2.1197,-.0689;-2.6753,1.5755,.389;2.2578,-.7056,1.4241; 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 281.4961159779 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 2.993e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec -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:-.3484,.2368,-1.0159;.7817,1.1536,-.38;-.4426,.367,-1.9641;-1.3938,1.4568,-.4344;.4917,-1.1386,-.9069;1.8786,-1.2783,.7346;-2.2072,-1.2908,.1484;-1.5502,-.7294,-.3362;1.4682,1.6937,.121;.9473,2.1928,.7563;-1.8498,-1.3421,1.0387;2.0515,.1848,1.0897;.9917,-1.9965,-.7588;.3371,-2.5682,-.3471;-2.0295,2.1197,-.0689;-2.6753,1.5755,.389;2.2578,-.7056,1.4241; 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 1276 GEPOL Volume 697.1172 GEPOL Surface-area 587.3015 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22120335 281.49611598 -738.71731933 -1201.95889765 463.24157832 -0.12819184 -911.70430116 454.48309781 2.00602466 30.000007691098 30.000007691098 60.000015382195 -30.032354838636 -2.679154765699 -32.711509604335 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 -529.4937 -529.4364 -529.2986 -529.2472 -529.1104 -528.4999 -29.6343 -29.3586 -29.3273 -29.1895 -28.9949 -27.2914 -15.3603 -15.3120 -15.2054 -15.0261 -14.8700 -12.8370 -12.0830 -12.0604 -11.7444 -11.4943 -11.0563 -9.4826 -9.4356 -9.4161 -9.3751 -9.2748 -8.4171 -8.3630 3.3590 4.7715 5.0833 5.6262 6.1625 6.9408 8.6715 9.0763 9.8079 10.2576 10.4688 22.6242 23.4923 23.5497 23.7349 25.0449 25.1814 25.3689 25.9230 26.2376 26.5966 26.9260 27.0415 27.2912 27.4321 28.0414 29.5267 29.6130 30.2017 31.0427 32.0859 32.9711 33.6906 33.8615 34.4203 34.5921 35.5024 35.9916 37.9122 40.3258 46.8407 48.1004 48.5555 48.6630 48.8396 49.1036 49.3244 49.3350 49.4296 49.5691 49.6723 49.7750 49.8612 50.1157 50.3318 50.4174 50.5432 50.6704 51.5162 51.6252 53.2448 54.3919 55.0018 55.2068 58.4597 69.2265 69.2778 69.4510 70.0009 70.3250 71.7282 74.9128 75.2077 76.5343 77.5796 77.8891 686.4307 692.0343 693.0106 694.5035 695.0168 698.1306 -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 -0.957157 0.446564 0.414488 0.434366 0.443735 0.425776 -0.967787 0.437510 -0.945912 0.440015 0.436108 0.425028 -0.942636 0.438850 -0.971517 0.431348 -0.988779 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 8.9572 0.5534 0.5855 0.5656 0.5563 0.5742 8.9678 0.5625 8.9459 0.5600 0.5639 0.5750 8.9426 0.5611 8.9715 0.5687 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 -0.9572 0.4466 0.4145 0.4344 0.4437 0.4258 -0.9678 0.4375 -0.9459 0.4400 0.4361 0.4250 -0.9426 0.4389 -0.9715 0.4313 -0.9888 1.6559 0.8357 0.8057 0.8515 0.8401 0.8477 1.4995 0.8493 1.5682 0.7921 0.7940 0.8486 1.5726 0.7961 1.4860 0.8034 1.4714 1.6559 0.8357 0.8057 0.8515 0.8401 0.8477 1.4995 0.8493 1.5682 0.7921 0.7940 0.8486 1.5726 0.7961 1.4860 0.8034 1.4714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2181 0.7963 0.1800 0.2132 0.1823 0.6070 0.6575 0.6127 0.1357 0.7173 0.6510 0.7973 0.7879 0.1356 0.7179 0.7853 0.7955 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005627318 -457.182529176300 -1.40049 0.10231 -1.29818 -0.19415 -0.06962 -0.26377 -0.07170 0.17272 0.10102 1.32855 3.37692