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:.4213,.5083,-.6803;.4877,1.7621,.491;1.0832,.7208,-1.3454;-.8806,1.4264,-1.1824;-.2974,-.8082,-1.2122;1.2575,-.2766,.4667;-.3161,-2.7085,1.1081;-.5885,-2.4476,.2117;.5117,2.4497,1.2018;-.0006,2.053,1.9116;.4224,-2.0937,1.2816;1.5859,-.1914,1.9752;-.7528,-1.659,-1.5046;-.0646,-2.1584,-1.9506;-1.6454,2.0065,-1.436;-1.7064,2.6261,-.7048;1.7171,-.7635,1.2135; 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 277.7616900324 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 2.903e-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:.4213,.5083,-.6803;.4877,1.7621,.491;1.0832,.7208,-1.3454;-.8806,1.4264,-1.1824;-.2974,-.8082,-1.2122;1.2575,-.2766,.4667;-.3161,-2.7085,1.1081;-.5885,-2.4476,.2117;.5117,2.4497,1.2018;-.0006,2.053,1.9116;.4224,-2.0937,1.2816;1.5859,-.1914,1.9752;-.7528,-1.659,-1.5046;-.0646,-2.1584,-1.9506;-1.6454,2.0065,-1.436;-1.7064,2.6261,-.7048;1.7171,-.7635,1.2135; 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 1265 GEPOL Volume 695.6453 GEPOL Surface-area 584.5494 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22119853 277.76169003 -734.98288856 -1194.54741749 459.56452892 -0.13549071 -911.70000895 454.47881042 2.00603414 29.999998287428 29.999998287428 59.999996574856 -30.032030861861 -2.678987775114 -32.711018636976 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 -529.5257 -529.4343 -529.3300 -529.1428 -529.1092 -528.5302 -29.6411 -29.3583 -29.3235 -29.1380 -28.9841 -27.3146 -15.3785 -15.3595 -15.1618 -14.9876 -14.8329 -12.7254 -12.1111 -11.9953 -11.7577 -11.4910 -11.2021 -9.5336 -9.4292 -9.4125 -9.3072 -9.2750 -8.3949 -8.3693 3.3743 4.6666 5.0115 5.8211 6.1143 7.0740 8.5329 9.0469 9.6935 10.3083 10.5891 22.6482 23.1993 23.7529 23.9646 24.4539 25.1727 26.0355 26.1869 26.3021 26.6619 26.9189 27.1431 27.3244 27.7744 28.0369 28.4013 29.8101 30.2383 31.0610 31.7788 32.5122 33.1860 33.8912 34.1951 34.6408 35.6284 37.2804 37.7788 40.0965 46.7093 48.1911 48.5553 48.7832 48.9526 49.0837 49.2801 49.3717 49.3817 49.6357 49.6889 49.7329 49.9267 50.0216 50.2827 50.4259 50.4741 50.6570 51.4876 51.6517 53.1777 54.2118 54.9326 55.0702 58.4044 69.1231 69.3146 69.7808 69.9433 70.6635 71.6844 74.9159 75.1774 76.8084 77.3991 77.6777 686.3218 692.2080 693.1179 694.4116 695.0876 698.0358 -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 -0.954245 0.436069 0.414205 0.435859 0.445408 0.444097 -0.989238 0.424046 -0.966138 0.437334 0.426851 0.441300 -0.946179 0.440836 -0.977116 0.429166 -0.942254 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 8.9542 0.5639 0.5858 0.5641 0.5546 0.5559 8.9892 0.5760 8.9661 0.5627 0.5731 0.5587 8.9462 0.5592 8.9771 0.5708 8.9423 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 -0.9542 0.4361 0.4142 0.4359 0.4454 0.4441 -0.9892 0.4240 -0.9661 0.4373 0.4269 0.4413 -0.9462 0.4408 -0.9771 0.4292 -0.9423 1.6618 0.8501 0.8053 0.8487 0.8366 0.8400 1.4717 0.8489 1.5000 0.7932 0.8469 0.7930 1.5662 0.7897 1.4765 0.8048 1.5739 1.6618 0.8501 0.8053 0.8487 0.8366 0.8400 1.4717 0.8489 1.5000 0.7932 0.8469 0.7930 1.5662 0.7897 1.4765 0.8048 1.5739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1761 0.7974 0.1895 0.2201 0.2114 0.6572 0.6510 0.6058 0.6133 0.7199 0.7147 0.1342 0.7963 0.1369 0.7850 0.7893 0.7973 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.005468132 -457.182831460794 1.19024 -0.01225 1.17800 0.77087 -0.14039 0.63048 0.10171 0.17302 0.27474 1.36406 3.46717 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:.4219,.5099,-.6748;.5055,1.761,.4909;1.0846,.7222,-1.3394;-.8804,1.4278,-1.1829;-.2953,-.8064,-1.2082;1.2523,-.283,.4677;-.3123,-2.7099,1.1062;-.5819,-2.453,.2075;.4968,2.4585,1.1925;.0053,2.0495,1.9099;.423,-2.0951,1.2813;1.5808,-.1932,1.9763;-.7567,-1.6532,-1.501;-.0717,-2.1556,-1.9508;-1.648,2.0035,-1.4365;-1.7075,2.6273,-.7087;1.7182,-.764,1.2148; 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 277.8596232467 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 2.889e-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:.4219,.5099,-.6748;.5055,1.761,.4909;1.0846,.7222,-1.3394;-.8804,1.4278,-1.1829;-.2953,-.8064,-1.2082;1.2523,-.283,.4677;-.3123,-2.7099,1.1062;-.5819,-2.453,.2075;.4968,2.4585,1.1925;.0053,2.0495,1.9099;.423,-2.0951,1.2813;1.5808,-.1932,1.9763;-.7567,-1.6532,-1.501;-.0717,-2.1556,-1.9508;-1.648,2.0035,-1.4365;-1.7075,2.6273,-.7087;1.7182,-.764,1.2148; 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 1267 GEPOL Volume 695.6874 GEPOL Surface-area 584.6455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22126065 277.85962325 -735.08088390 -1194.74283011 459.66194621 -0.13569124 -911.70387886 454.48261821 2.00602585 30.000000841696 30.000000841696 60.000001683391 -30.032549258485 -2.679084574825 -32.711633833310 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 -529.5202 -529.4410 -529.3213 -529.1444 -529.1023 -528.5349 -29.6423 -29.3569 -29.3196 -29.1386 -28.9894 -27.3174 -15.3777 -15.3629 -15.1616 -14.9986 -14.8359 -12.7264 -12.1021 -11.9985 -11.7593 -11.4882 -11.2027 -9.5294 -9.4269 -9.4114 -9.3075 -9.2780 -8.3972 -8.3709 3.3721 4.6596 5.0182 5.8165 6.1230 7.0880 8.5381 9.0678 9.6779 10.3391 10.5925 22.6405 23.1924 23.7475 23.9582 24.4491 25.2024 26.0416 26.1775 26.2927 26.6574 26.9280 27.1192 27.3235 27.7777 28.0339 28.4239 29.8082 30.2357 31.0858 31.7838 32.5178 33.1587 33.8677 34.1856 34.6494 35.6513 37.3535 37.8188 40.1217 46.7134 48.2122 48.5452 48.7839 48.9526 49.0895 49.2878 49.3780 49.3819 49.6352 49.6821 49.7513 49.9385 50.0329 50.2911 50.4244 50.4716 50.6586 51.4732 51.6459 53.1417 54.2629 54.8946 55.0748 58.3680 69.1451 69.3047 69.7793 69.8887 70.6614 71.7015 74.9668 75.2628 76.8232 77.4295 77.7045 686.3229 692.2905 693.0305 694.4567 695.1374 698.0503 -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 -0.954054 0.436133 0.414290 0.435589 0.445618 0.444374 -0.989123 0.424032 -0.966625 0.437216 0.426920 0.441421 -0.946014 0.440920 -0.976880 0.428898 -0.942716 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 8.9541 0.5639 0.5857 0.5644 0.5544 0.5556 8.9891 0.5760 8.9666 0.5628 0.5731 0.5586 8.9460 0.5591 8.9769 0.5711 8.9427 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 -0.9541 0.4361 0.4143 0.4356 0.4456 0.4444 -0.9891 0.4240 -0.9666 0.4372 0.4269 0.4414 -0.9460 0.4409 -0.9769 0.4289 -0.9427 1.6623 0.8501 0.8052 0.8491 0.8364 0.8397 1.4718 0.8490 1.4993 0.7934 0.8470 0.7926 1.5665 0.7896 1.4766 0.8053 1.5733 1.6623 0.8501 0.8052 0.8491 0.8364 0.8397 1.4718 0.8490 1.4993 0.7934 0.8470 0.7926 1.5665 0.7896 1.4766 0.8053 1.5733 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1774 0.7974 0.1892 0.2196 0.2116 0.6564 0.6517 0.6059 0.6126 0.7197 0.7149 0.1345 0.7963 0.1368 0.7852 0.7892 0.7972 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.005471589 -457.182857166489 1.22800 -0.01548 1.21251 0.74442 -0.14335 0.60107 0.10462 0.16837 0.27299 1.38058 3.50916 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:.4255,.5102,-.6708;.4939,1.7654,.4828;1.0893,.723,-1.3345;-.8826,1.4252,-1.1814;-.2972,-.8034,-1.2042;1.2513,-.2824,.4708;-.3054,-2.7165,1.1015;-.5791,-2.4545,.2053;.5025,2.4567,1.1889;.0114,2.0534,1.9092;.4239,-2.0984,1.2815;1.5768,-.1971,1.9802;-.7602,-1.6487,-1.4973;-.0769,-2.1505,-1.9516;-1.6478,2.0014,-1.4393;-1.7087,2.6273,-.7135;1.7176,-.7648,1.217; 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 277.9474519261 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 2.893e-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:.4255,.5102,-.6708;.4939,1.7654,.4828;1.0893,.723,-1.3345;-.8826,1.4252,-1.1814;-.2972,-.8034,-1.2042;1.2513,-.2824,.4708;-.3054,-2.7165,1.1015;-.5791,-2.4545,.2053;.5025,2.4567,1.1889;.0114,2.0534,1.9092;.4239,-2.0984,1.2815;1.5768,-.1971,1.9802;-.7602,-1.6487,-1.4973;-.0769,-2.1505,-1.9516;-1.6478,2.0014,-1.4393;-1.7087,2.6273,-.7135;1.7176,-.7648,1.217; 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 1267 GEPOL Volume 695.4929 GEPOL Surface-area 584.4005 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22131773 277.94745193 -735.16876965 -1194.92140924 459.75263959 -0.13563501 -911.71084410 454.48952638 2.00601068 30.000004612412 30.000004612412 60.000009224824 -30.033506625759 -2.679214983811 -32.712721609570 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 -529.5066 -529.4410 -529.3081 -529.1554 -529.1057 -528.5345 -29.6412 -29.3545 -29.3216 -29.1457 -28.9947 -27.3178 -15.3771 -15.3617 -15.1765 -15.0104 -14.8411 -12.7273 -12.1001 -11.9970 -11.7612 -11.4809 -11.2009 -9.5258 -9.4264 -9.4056 -9.3149 -9.2819 -8.3935 -8.3742 3.3777 4.6607 5.0145 5.8171 6.1238 7.0924 8.5492 9.0818 9.7271 10.3481 10.5911 22.6309 23.1936 23.7524 23.9572 24.4530 25.1975 26.0413 26.1796 26.2883 26.6513 26.9284 27.1256 27.3312 27.7760 28.0383 28.4296 29.8110 30.2497 31.0788 31.7751 32.5195 33.1669 33.8627 34.1998 34.6514 35.6731 37.3576 37.7912 40.1461 46.7220 48.2229 48.5441 48.7809 48.9547 49.0984 49.2868 49.3765 49.3809 49.6297 49.6731 49.7578 49.9426 50.0393 50.2876 50.4222 50.4674 50.6579 51.4865 51.6281 53.1554 54.2477 54.9304 55.0800 58.3893 69.1338 69.3448 69.8065 69.9209 70.6626 71.6904 75.0240 75.3371 76.8303 77.5063 77.7375 686.3303 692.2933 693.1011 694.4787 695.1288 698.0876 -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 -0.954154 0.436388 0.414308 0.435886 0.445843 0.444257 -0.989445 0.424179 -0.967400 0.437076 0.426956 0.441129 -0.945750 0.440926 -0.976456 0.429244 -0.942988 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 8.9542 0.5636 0.5857 0.5641 0.5542 0.5557 8.9894 0.5758 8.9674 0.5629 0.5730 0.5589 8.9457 0.5591 8.9765 0.5708 8.9430 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 -0.9542 0.4364 0.4143 0.4359 0.4458 0.4443 -0.9894 0.4242 -0.9674 0.4371 0.4270 0.4411 -0.9457 0.4409 -0.9765 0.4292 -0.9430 1.6620 0.8502 0.8053 0.8488 0.8362 0.8398 1.4714 0.8489 1.4980 0.7935 0.8472 0.7929 1.5671 0.7896 1.4774 0.8049 1.5727 1.6620 0.8502 0.8053 0.8488 0.8362 0.8398 1.4714 0.8489 1.4980 0.7935 0.8472 0.7929 1.5671 0.7896 1.4774 0.8049 1.5727 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1782 0.7973 0.1879 0.2192 0.2122 0.6554 0.6524 0.6060 0.6121 0.7193 0.7150 0.1349 0.7963 0.1368 0.7855 0.7892 0.7971 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.005473520 -457.182886875535 1.19844 -0.02204 1.17640 0.75996 -0.14254 0.61742 0.10745 0.16053 0.26797 1.35534 3.44500 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:.4288,.5103,-.6677;.4937,1.7661,.4791;1.0934,.7213,-1.3311;-.8817,1.4256,-1.1841;-.3033,-.7995,-1.2004;1.2531,-.2766,.4752;-.3048,-2.7201,1.0989;-.5771,-2.4571,.2026;.4977,2.4616,1.1819;.0189,2.0554,1.909;.4303,-2.1087,1.2779;1.5748,-.2006,1.9858;-.7641,-1.6457,-1.4941;-.0806,-2.1439,-1.9518;-1.6505,1.9971,-1.44;-1.7091,2.6265,-.717;1.7149,-.7655,1.2205; 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 277.9697849522 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 2.890e-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:.4288,.5103,-.6677;.4937,1.7661,.4791;1.0934,.7213,-1.3311;-.8817,1.4256,-1.1841;-.3033,-.7995,-1.2004;1.2531,-.2766,.4752;-.3048,-2.7201,1.0989;-.5771,-2.4571,.2026;.4977,2.4616,1.1819;.0189,2.0554,1.909;.4303,-2.1087,1.2779;1.5748,-.2006,1.9858;-.7641,-1.6457,-1.4941;-.0806,-2.1439,-1.9518;-1.6505,1.9971,-1.44;-1.7091,2.6265,-.717;1.7149,-.7655,1.2205; 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 1270 GEPOL Volume 695.5188 GEPOL Surface-area 584.3024 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22134522 277.96978495 -735.19113018 -1194.97380435 459.78267418 -0.13566386 -911.71003878 454.48869355 2.00601258 30.000005886681 30.000005886681 60.000011773361 -30.033543158068 -2.679249039985 -32.712792198053 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 -529.5023 -529.4460 -529.2967 -529.1615 -529.0978 -528.5365 -29.6387 -29.3547 -29.3149 -29.1473 -28.9913 -27.3207 -15.3795 -15.3575 -15.1762 -15.0115 -14.8415 -12.7289 -12.1005 -12.0005 -11.7567 -11.4756 -11.1988 -9.5225 -9.4255 -9.4024 -9.3188 -9.2752 -8.3953 -8.3766 3.3782 4.6600 5.0144 5.8178 6.1262 7.1015 8.5477 9.0869 9.7312 10.3592 10.5863 22.6175 23.2039 23.7502 23.9566 24.4446 25.2056 26.0352 26.1789 26.2809 26.6448 26.9385 27.1211 27.3370 27.7844 28.0417 28.4338 29.8109 30.2552 31.0959 31.7748 32.5189 33.1660 33.8303 34.1907 34.6557 35.6937 37.3658 37.7795 40.1159 46.7225 48.2294 48.5461 48.7824 48.9568 49.1004 49.2914 49.3743 49.3770 49.6240 49.6762 49.7677 49.9454 50.0412 50.2837 50.4256 50.4612 50.6673 51.4889 51.6185 53.1710 54.2648 54.9207 55.0850 58.3856 69.1190 69.3592 69.8312 69.9302 70.6422 71.7094 75.0546 75.3503 76.7974 77.5536 77.7351 686.3314 692.3312 693.0836 694.4672 695.1413 698.0951 -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 -0.954292 0.436556 0.414386 0.435959 0.445990 0.444297 -0.989627 0.424200 -0.967891 0.436856 0.427016 0.441123 -0.945614 0.441008 -0.976006 0.429351 -0.943309 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 8.9543 0.5634 0.5856 0.5640 0.5540 0.5557 8.9896 0.5758 8.9679 0.5631 0.5730 0.5589 8.9456 0.5590 8.9760 0.5706 8.9433 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 -0.9543 0.4366 0.4144 0.4360 0.4460 0.4443 -0.9896 0.4242 -0.9679 0.4369 0.4270 0.4411 -0.9456 0.4410 -0.9760 0.4294 -0.9433 1.6618 0.8500 0.8052 0.8486 0.8361 0.8396 1.4712 0.8490 1.4973 0.7938 0.8471 0.7927 1.5675 0.7896 1.4781 0.8049 1.5722 1.6618 0.8500 0.8052 0.8486 0.8361 0.8396 1.4712 0.8490 1.4973 0.7938 0.8471 0.7927 1.5675 0.7896 1.4781 0.8049 1.5722 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1789 0.7973 0.1867 0.2188 0.2128 0.6545 0.6533 0.6062 0.6115 0.7190 0.7152 0.1351 0.7964 0.1366 0.7857 0.7891 0.7969 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.005472879 -457.182900217481 1.22263 -0.02646 1.19618 0.76109 -0.14277 0.61832 0.10878 0.15475 0.26354 1.37208 3.48755 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:.4288,.5103,-.6677;.4937,1.7661,.4791;1.0934,.7213,-1.3311;-.8817,1.4256,-1.1841;-.3033,-.7995,-1.2004;1.2531,-.2766,.4752;-.3048,-2.7201,1.0989;-.5771,-2.4571,.2026;.4977,2.4616,1.1819;.0189,2.0554,1.909;.4303,-2.1087,1.2779;1.5748,-.2006,1.9858;-.7641,-1.6457,-1.4941;-.0806,-2.1439,-1.9518;-1.6505,1.9971,-1.44;-1.7091,2.6265,-.717;1.7149,-.7655,1.2205; 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 277.9697849522 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 2.890e-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:.4288,.5103,-.6677;.4937,1.7661,.4791;1.0934,.7213,-1.3311;-.8817,1.4256,-1.1841;-.3033,-.7995,-1.2004;1.2531,-.2766,.4752;-.3048,-2.7201,1.0989;-.5771,-2.4571,.2026;.4977,2.4616,1.1819;.0189,2.0554,1.909;.4303,-2.1087,1.2779;1.5748,-.2006,1.9858;-.7641,-1.6457,-1.4941;-.0806,-2.1439,-1.9518;-1.6505,1.9971,-1.44;-1.7091,2.6265,-.717;1.7149,-.7655,1.2205; 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 1270 GEPOL Volume 695.5188 GEPOL Surface-area 584.3024 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22134663 277.96978495 -735.19113158 -1194.97381165 459.78268007 -0.13566427 -911.71007140 454.48872478 2.00601252 30.000005887592 30.000005887592 60.000011775184 -30.033545356135 -2.679249183669 -32.712794539804 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 -529.5022 -529.4437 -529.3016 -529.1603 -529.0994 -528.5354 -29.6385 -29.3545 -29.3156 -29.1475 -28.9916 -27.3203 -15.3794 -15.3572 -15.1768 -15.0120 -14.8415 -12.7288 -12.1006 -12.0003 -11.7567 -11.4762 -11.1986 -9.5226 -9.4254 -9.4032 -9.3188 -9.2757 -8.3949 -8.3763 3.3782 4.6600 5.0145 5.8179 6.1262 7.1015 8.5478 9.0868 9.7309 10.3595 10.5865 22.6174 23.2040 23.7502 23.9565 24.4443 25.2052 26.0351 26.1786 26.2806 26.6447 26.9384 27.1205 27.3369 27.7843 28.0418 28.4337 29.8109 30.2549 31.0959 31.7749 32.5188 33.1662 33.8305 34.1909 34.6557 35.6933 37.3661 37.7797 40.1159 46.7226 48.2290 48.5460 48.7824 48.9568 49.1000 49.2915 49.3745 49.3767 49.6240 49.6758 49.7677 49.9454 50.0412 50.2837 50.4253 50.4612 50.6672 51.4891 51.6188 53.1712 54.2646 54.9207 55.0849 58.3856 69.1189 69.3588 69.8316 69.9299 70.6424 71.7096 75.0543 75.3499 76.7974 77.5537 77.7352 686.3316 692.3291 693.0830 694.4681 695.1411 698.0956 -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 -0.954276 0.436585 0.414384 0.435940 0.445991 0.444292 -0.989658 0.424203 -0.967989 0.436876 0.427039 0.441114 -0.945571 0.440998 -0.975964 0.429360 -0.943326 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 8.9543 0.5634 0.5856 0.5641 0.5540 0.5557 8.9897 0.5758 8.9680 0.5631 0.5730 0.5589 8.9456 0.5590 8.9760 0.5706 8.9433 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 -0.9543 0.4366 0.4144 0.4359 0.4460 0.4443 -0.9897 0.4242 -0.9680 0.4369 0.4270 0.4411 -0.9456 0.4410 -0.9760 0.4294 -0.9433 1.6618 0.8500 0.8052 0.8486 0.8361 0.8396 1.4712 0.8490 1.4972 0.7937 0.8471 0.7927 1.5676 0.7896 1.4782 0.8049 1.5721 1.6618 0.8500 0.8052 0.8486 0.8361 0.8396 1.4712 0.8490 1.4972 0.7937 0.8471 0.7927 1.5676 0.7896 1.4782 0.8049 1.5721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1790 0.7973 0.1867 0.2187 0.2128 0.6544 0.6533 0.6063 0.6115 0.7190 0.7152 0.1352 0.7964 0.1366 0.7857 0.7891 0.7969 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.005472879 -457.182901618325 1.22263 -0.02674 1.19590 0.76109 -0.14290 0.61820 0.10878 0.15457 0.26335 1.37175 3.48671