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:1.4554,-.652,.3545;.4978,.0157,1.3946;2.2483,-1.0119,.7588;.128,1.7938,-.8762;.5084,-1.7329,-.0962;1.7253,.4496,-.6398;-2.2977,-.5907,-.41;-1.5752,-1.2524,-.4309;-.1956,.4594,1.9827;-1.0088,-.0026,1.7565;-1.8435,.2506,-.5505;2.291,1.9017,-.8291;-.2102,-2.3971,-.3993;-.4142,-2.9101,.3874;-.7232,2.0326,-.4536;-.6027,1.7076,.4524;1.7885,1.23,-1.2995; 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 290.6745622662 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 2.771e-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 0.012 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:1.4554,-.652,.3545;.4978,.0157,1.3946;2.2483,-1.0119,.7588;.128,1.7938,-.8762;.5084,-1.7329,-.0962;1.7253,.4496,-.6398;-2.2977,-.5907,-.41;-1.5752,-1.2524,-.4309;-.1956,.4594,1.9827;-1.0088,-.0026,1.7565;-1.8435,.2506,-.5505;2.291,1.9017,-.8291;-.2102,-2.3971,-.3993;-.4142,-2.9101,.3874;-.7232,2.0326,-.4536;-.6027,1.7076,.4524;1.7885,1.23,-1.2995; 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 688.4072 GEPOL Surface-area 563.5418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22754953 290.67456227 -747.90211180 -1220.75891479 472.85680299 -0.12729852 -911.68868817 454.46113863 2.00608723 29.999958311212 29.999958311212 59.999916622425 -30.027489507362 -2.682627512412 -32.710117019774 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 -529.4967 -529.3280 -529.3271 -529.2959 -529.2867 -528.3512 -29.6967 -29.4216 -29.1717 -29.1527 -28.9711 -27.2423 -15.3702 -15.2737 -15.2277 -15.0912 -15.0667 -12.6553 -12.1656 -12.0588 -11.9443 -11.5320 -10.9285 -9.5859 -9.4484 -9.3584 -9.3369 -9.2726 -8.3593 -8.2333 3.4231 4.8608 5.2388 5.8446 6.4673 7.2329 8.9092 9.0060 9.6635 10.7064 11.1830 22.8380 23.1165 23.5336 23.9079 24.5698 24.8280 25.5695 26.1406 26.2937 26.4666 27.1899 27.4358 27.9206 27.9565 28.6905 28.9817 29.4477 30.7469 31.7103 32.0569 32.8698 33.2037 33.6805 33.9681 35.4662 36.0256 36.9053 38.8998 39.8795 47.5000 48.3564 48.7428 48.8854 49.0586 49.1703 49.2711 49.4589 49.4807 49.5810 49.7860 50.1563 50.1853 50.3348 50.4879 50.6167 50.8657 51.0955 51.1864 52.2604 53.1157 53.8043 54.9234 55.7374 56.1415 68.5918 69.4044 69.6654 70.1531 70.4390 71.8326 74.8088 75.1916 77.6965 78.3306 79.3840 686.9418 690.6266 694.4276 694.7590 695.8865 698.7445 -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 -0.976088 0.438846 0.411750 0.435665 0.446836 0.446366 -0.972899 0.434130 -0.957122 0.424051 0.418637 0.438365 -0.950201 0.439062 -0.952637 0.425577 -0.950340 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 8.9761 0.5612 0.5882 0.5643 0.5532 0.5536 8.9729 0.5659 8.9571 0.5759 0.5814 0.5616 8.9502 0.5609 8.9526 0.5744 8.9503 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 -0.9761 0.4388 0.4118 0.4357 0.4468 0.4464 -0.9729 0.4341 -0.9571 0.4241 0.4186 0.4384 -0.9502 0.4391 -0.9526 0.4256 -0.9503 1.5995 0.8441 0.8088 0.8427 0.8314 0.8316 1.4987 0.8453 1.5429 0.8188 0.8472 0.7915 1.5656 0.7903 1.5544 0.8427 1.5652 1.5995 0.8441 0.8088 0.8427 0.8314 0.8316 1.4987 0.8453 1.5429 0.8188 0.8472 0.7915 1.5656 0.7903 1.5544 0.8427 1.5652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.7988 0.2524 0.2497 0.6030 0.6871 0.1596 0.5741 0.5776 0.6860 0.7442 0.1623 0.7811 0.1196 0.1026 0.7902 0.7897 0.7229 0 1 0 2 0 4 0 5 1 8 3 14 3 16 4 12 5 16 6 7 6 10 7 12 8 9 8 15 10 14 11 16 12 13 14 15 -0.005938469 -457.186597853508 1.92354 -0.26828 1.65526 -0.79112 0.16506 -0.62606 1.46184 -0.17006 1.29178 2.19102 5.56912 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:1.4546,-.6505,.3561;.4957,.011,1.3959;2.2486,-1.0108,.7582;.127,1.7961,-.8726;.5086,-1.7317,-.0947;1.7233,.4498,-.6384;-2.2967,-.5864,-.4316;-1.5781,-1.2534,-.4251;-.1966,.4652,1.9782;-1.0096,-.0024,1.7625;-1.8311,.2539,-.5414;2.2916,1.8995,-.8373;-.2091,-2.3962,-.3994;-.4123,-2.9111,.3867;-.7271,2.0261,-.4503;-.6021,1.705,.4569;1.7848,1.2271,-1.3019; 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 290.8219456770 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 2.767e-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 0.009 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:1.4546,-.6505,.3561;.4957,.011,1.3959;2.2486,-1.0108,.7582;.127,1.7961,-.8726;.5086,-1.7317,-.0947;1.7233,.4498,-.6384;-2.2967,-.5864,-.4316;-1.5781,-1.2534,-.4251;-.1966,.4652,1.9782;-1.0096,-.0024,1.7625;-1.8311,.2539,-.5414;2.2916,1.8995,-.8373;-.2091,-2.3962,-.3994;-.4123,-2.9111,.3867;-.7271,2.0261,-.4503;-.6021,1.705,.4569;1.7848,1.2271,-1.3019; 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 1264 GEPOL Volume 688.1758 GEPOL Surface-area 563.6531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22769193 290.82194568 -748.04963761 -1221.06463721 473.01499960 -0.12796463 -911.68754412 454.45985219 2.00609039 29.999964055941 29.999964055941 59.999928111882 -30.027439902819 -2.682769075929 -32.710208978749 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 -529.4935 -529.3265 -529.3227 -529.2967 -529.2828 -528.3569 -29.6956 -29.4096 -29.1681 -29.1562 -28.9614 -27.2462 -15.3682 -15.2713 -15.2257 -15.0930 -15.0536 -12.6556 -12.1670 -12.0525 -11.9501 -11.5271 -10.9293 -9.5791 -9.4353 -9.3586 -9.3346 -9.2764 -8.3634 -8.2382 3.4243 4.8577 5.2435 5.8434 6.4854 7.2599 8.9240 9.0190 9.6678 10.7096 11.1870 22.8252 23.1125 23.5311 23.9145 24.5735 24.8212 25.5811 26.1352 26.2702 26.4646 27.2240 27.4157 27.9154 27.9547 28.7509 29.0080 29.4561 30.7434 31.6990 32.0930 32.8728 33.2269 33.6849 33.9456 35.4782 36.0208 36.7913 38.9276 39.9202 47.5172 48.3533 48.7481 48.8843 49.0559 49.1788 49.2765 49.4603 49.4829 49.5898 49.7699 50.1472 50.1895 50.3253 50.4918 50.6375 50.8685 51.0884 51.2569 52.2692 53.1085 53.8360 54.9632 55.7588 56.1706 68.6418 69.4239 69.6829 70.1694 70.4603 71.8251 74.7731 75.2246 77.6731 78.3297 79.4175 686.9626 690.6212 694.4741 694.8108 695.9092 698.7575 -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 -0.975903 0.439141 0.411889 0.435608 0.446922 0.446390 -0.974949 0.433703 -0.956277 0.424843 0.418419 0.438396 -0.950299 0.439009 -0.952680 0.426233 -0.950444 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 8.9759 0.5609 0.5881 0.5644 0.5531 0.5536 8.9749 0.5663 8.9563 0.5752 0.5816 0.5616 8.9503 0.5610 8.9527 0.5738 8.9504 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 -0.9759 0.4391 0.4119 0.4356 0.4469 0.4464 -0.9749 0.4337 -0.9563 0.4248 0.4184 0.4384 -0.9503 0.4390 -0.9527 0.4262 -0.9504 1.5997 0.8435 0.8088 0.8427 0.8312 0.8315 1.4953 0.8458 1.5449 0.8173 0.8484 0.7915 1.5655 0.7904 1.5557 0.8424 1.5649 1.5997 0.8435 0.8088 0.8427 0.8312 0.8315 1.4953 0.8458 1.5449 0.8173 0.8484 0.7915 1.5655 0.7904 1.5557 0.8424 1.5649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2371 0.7987 0.2522 0.2498 0.6021 0.6870 0.1596 0.5741 0.5774 0.6867 0.7422 0.1620 0.7817 0.1214 0.1054 0.7902 0.7897 0.7210 0 1 0 2 0 4 0 5 1 8 3 14 3 16 4 12 5 16 6 7 6 10 7 12 8 9 8 15 10 14 11 16 12 13 14 15 -0.005942837 -457.186609101217 1.94121 -0.26085 1.68037 -0.79836 0.16847 -0.62989 1.51819 -0.16475 1.35344 2.24771 5.71321 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:1.4546,-.6505,.3561;.4957,.011,1.3959;2.2486,-1.0108,.7582;.127,1.7961,-.8726;.5086,-1.7317,-.0947;1.7233,.4498,-.6384;-2.2967,-.5864,-.4316;-1.5781,-1.2534,-.4251;-.1966,.4652,1.9782;-1.0096,-.0024,1.7625;-1.8311,.2539,-.5414;2.2916,1.8995,-.8373;-.2091,-2.3962,-.3994;-.4123,-2.9111,.3867;-.7271,2.0261,-.4503;-.6021,1.705,.4569;1.7848,1.2271,-1.3019; 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 290.8219456770 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 2.767e-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 0.008 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.4546,-.6505,.3561;.4957,.011,1.3959;2.2486,-1.0108,.7582;.127,1.7961,-.8726;.5086,-1.7317,-.0947;1.7233,.4498,-.6384;-2.2967,-.5864,-.4316;-1.5781,-1.2534,-.4251;-.1966,.4652,1.9782;-1.0096,-.0024,1.7625;-1.8311,.2539,-.5414;2.2916,1.8995,-.8373;-.2091,-2.3962,-.3994;-.4123,-2.9111,.3867;-.7271,2.0261,-.4503;-.6021,1.705,.4569;1.7848,1.2271,-1.3019; 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 1264 GEPOL Volume 688.1758 GEPOL Surface-area 563.6531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22766648 290.82194568 -748.04961216 -1221.06319707 473.01358491 -0.12796252 -911.68589068 454.45822420 2.00609394 29.999964055238 29.999964055238 59.999928110476 -30.027393077252 -2.682767333576 -32.710160410828 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 -529.4964 -529.3230 -529.3189 -529.2983 -529.2698 -528.3580 -29.6954 -29.4077 -29.1670 -29.1562 -28.9595 -27.2465 -15.3675 -15.2704 -15.2248 -15.0934 -15.0519 -12.6556 -12.1666 -12.0516 -11.9492 -11.5253 -10.9289 -9.5796 -9.4325 -9.3578 -9.3336 -9.2748 -8.3638 -8.2382 3.4246 4.8580 5.2437 5.8435 6.4858 7.2604 8.9240 9.0198 9.6685 10.7096 11.1874 22.8256 23.1126 23.5309 23.9151 24.5742 24.8214 25.5825 26.1357 26.2697 26.4657 27.2255 27.4165 27.9159 27.9565 28.7514 29.0083 29.4562 30.7441 31.7002 32.0932 32.8729 33.2276 33.6854 33.9462 35.4783 36.0208 36.7914 38.9284 39.9208 47.5174 48.3538 48.7495 48.8846 49.0563 49.1799 49.2777 49.4602 49.4843 49.5919 49.7704 50.1469 50.1903 50.3250 50.4937 50.6391 50.8683 51.0882 51.2573 52.2693 53.1088 53.8362 54.9653 55.7590 56.1706 68.6413 69.4268 69.6826 70.1700 70.4610 71.8248 74.7736 75.2266 77.6730 78.3299 79.4180 686.9631 690.6258 694.4751 694.8130 695.9132 698.7577 -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 -0.975928 0.439148 0.411897 0.435616 0.446912 0.446378 -0.974808 0.433635 -0.956294 0.424853 0.418352 0.438379 -0.950261 0.438987 -0.952728 0.426255 -0.950395 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 8.9759 0.5609 0.5881 0.5644 0.5531 0.5536 8.9748 0.5664 8.9563 0.5751 0.5816 0.5616 8.9503 0.5610 8.9527 0.5737 8.9504 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 -0.9759 0.4391 0.4119 0.4356 0.4469 0.4464 -0.9748 0.4336 -0.9563 0.4249 0.4184 0.4384 -0.9503 0.4390 -0.9527 0.4263 -0.9504 1.5996 0.8435 0.8088 0.8427 0.8313 0.8315 1.4954 0.8458 1.5448 0.8173 0.8484 0.7915 1.5655 0.7904 1.5556 0.8423 1.5650 1.5996 0.8435 0.8088 0.8427 0.8313 0.8315 1.4954 0.8458 1.5448 0.8173 0.8484 0.7915 1.5655 0.7904 1.5556 0.8423 1.5650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2371 0.7987 0.2522 0.2497 0.6021 0.6870 0.1596 0.5741 0.5774 0.6867 0.7422 0.1620 0.7817 0.1214 0.1054 0.7902 0.7897 0.7209 0 1 0 2 0 4 0 5 1 8 3 14 3 16 4 12 5 16 6 7 6 10 7 12 8 9 8 15 10 14 11 16 12 13 14 15 -0.005942837 -457.186583648708 1.94121 -0.26103 1.68019 -0.79836 0.16843 -0.62993 1.51819 -0.16517 1.35302 2.24733 5.71226