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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8394,-1.0354,-.4876;1.8146,-.1457,-.0693;1.5254,-.8812,-1.3836;-2.6406,-.5304,-.7641;-.3861,-2.0902,.6812;-.6314,-2.8659,.1669;1.5625,1.439,.6421;.7387,1.6671,.1512;.435,-1.7551,.2544;1.2512,1.2075,1.5251;-2.2157,-.2003,.0332;-1.5641,-.8988,.2753;-.7223,1.9246,-.7352;-1.2838,1.1614,-.4633;-1.1424,2.6925,-.3327; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 209.2998795671 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 3.423e-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 0 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8394,-1.0354,-.4876;1.8146,-.1457,-.0693;1.5254,-.8812,-1.3836;-2.6406,-.5304,-.7641;-.3861,-2.0902,.6812;-.6314,-2.8659,.1669;1.5625,1.439,.6421;.7387,1.6671,.1512;.435,-1.7551,.2544;1.2512,1.2075,1.5251;-2.2157,-.2003,.0332;-1.5641,-.8988,.2753;-.7223,1.9246,-.7352;-1.2838,1.1614,-.4633;-1.1424,2.6925,-.3327; 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 1110 GEPOL Volume 594.1523 GEPOL Surface-area 503.1257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42636647 209.29987957 -590.72624604 -942.25568278 351.52943674 -0.05251376 -760.49666890 379.07030242 2.00621537 24.999990535119 24.999990535119 49.999981070237 -25.059868680337 -2.230281769063 -27.290150449399 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0625 -530.0435 -530.0139 -530.0107 -530.0057 -30.4016 -30.0969 -30.0867 -29.6128 -29.5742 -15.9132 -15.8312 -15.8094 -15.7643 -15.7357 -12.8823 -12.7947 -12.1982 -12.0921 -11.7294 -10.0215 -9.9779 -9.9186 -9.8959 -9.8427 3.2327 4.5804 4.7166 5.3868 5.6304 7.8162 8.4450 8.5165 9.7472 9.7926 22.2448 23.1060 23.5831 23.8729 24.4633 25.1134 25.2970 26.0706 26.6041 27.1422 27.4673 27.6850 28.2462 28.5828 29.4158 31.3770 31.5437 31.6947 32.2384 32.9995 33.0378 33.7376 34.0502 36.9393 37.7070 47.5606 47.7323 48.2110 48.2862 48.3879 48.5797 48.6195 48.7061 48.7559 48.8214 48.9844 48.9925 49.3732 49.4416 49.5176 51.4351 51.8366 53.8601 54.2538 54.3015 67.8194 68.4210 68.7787 69.3958 69.9437 74.0536 74.4581 74.9337 75.3824 75.7028 688.2841 688.3475 694.6571 694.7768 695.8020 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.913479 0.457815 0.457386 0.457697 -0.915435 0.458488 -0.916712 0.458279 0.458270 0.456352 -0.918242 0.460254 -0.918417 0.459814 0.457931 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9135 0.5422 0.5426 0.5423 8.9154 0.5415 8.9167 0.5417 0.5417 0.5436 8.9182 0.5397 8.9184 0.5402 0.5421 8.0000 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 1.0000 -0.9135 0.4578 0.4574 0.4577 -0.9154 0.4585 -0.9167 0.4583 0.4583 0.4564 -0.9182 0.4603 -0.9184 0.4598 0.4579 1.6282 0.8179 0.7751 0.7746 1.6251 0.7742 1.6239 0.8180 0.8176 0.7760 1.6218 0.8160 1.6216 0.8163 0.7744 1.6282 0.8179 0.7751 0.7746 1.6251 0.7742 1.6239 0.8180 0.8176 0.7760 1.6218 0.8160 1.6216 0.8163 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6594 0.7756 0.1613 0.1600 0.7755 0.7750 0.6558 0.1635 0.6552 0.7769 0.1616 0.6527 0.1624 0.6530 0.7756 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004238096 -381.394896167343 -1.37594 -0.02740 -1.40335 -0.35313 -0.02897 -0.38211 -0.75535 -0.01635 -0.77170 1.64648 4.18503 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8351,-1.0354,-.4821;1.8082,-.1377,-.0806;1.5348,-.8961,-1.386;-2.6366,-.5283,-.7676;-.3883,-2.089,.6819;-.629,-2.8621,.1622;1.5596,1.4349,.6396;.7343,1.6629,.1515;.4349,-1.7508,.2619;1.2545,1.2127,1.5251;-2.2151,-.1996,.032;-1.5637,-.8981,.275;-.7233,1.9261,-.732;-1.2825,1.1601,-.4635;-1.1427,2.6895,-.3236; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 209.4873524529 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 3.404e-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 0 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8351,-1.0354,-.4821;1.8082,-.1377,-.0806;1.5348,-.8961,-1.386;-2.6366,-.5283,-.7676;-.3883,-2.089,.6819;-.629,-2.8621,.1622;1.5596,1.4349,.6396;.7343,1.6629,.1515;.4349,-1.7508,.2619;1.2545,1.2127,1.5251;-2.2151,-.1996,.032;-1.5637,-.8981,.275;-.7233,1.9261,-.732;-1.2825,1.1601,-.4635;-1.1427,2.6895,-.3236; 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 1110 GEPOL Volume 593.4676 GEPOL Surface-area 502.3536 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42649006 209.48735245 -590.91384252 -942.63237641 351.71853389 -0.05243065 -760.50438944 379.07789937 2.00619554 24.999991113668 24.999991113668 49.999982227336 -25.061039730012 -2.230535542383 -27.291575272395 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0552 -530.0352 -530.0129 -530.0051 -530.0032 -30.4072 -30.0972 -30.0949 -29.6083 -29.5801 -15.9156 -15.8359 -15.8199 -15.7792 -15.7331 -12.8857 -12.8027 -12.1997 -12.0812 -11.7301 -10.0220 -9.9771 -9.9183 -9.8975 -9.8362 3.2442 4.5886 4.7174 5.4012 5.6379 7.8161 8.4750 8.5475 9.7868 9.8105 22.2362 23.1131 23.5901 23.8662 24.4621 25.1034 25.2919 26.0754 26.5969 27.1450 27.4728 27.6880 28.2497 28.5896 29.4223 31.4199 31.5614 31.7126 32.2873 33.0031 33.0517 33.7692 34.0392 36.9660 37.6705 47.5804 47.7236 48.2150 48.2872 48.3861 48.5779 48.6089 48.7028 48.7523 48.8222 48.9861 49.0041 49.3731 49.4424 49.5166 51.4802 51.8301 53.8299 54.2645 54.2873 67.8485 68.5097 68.8296 69.4366 69.9888 74.1310 74.4789 75.0579 75.4314 75.7430 688.3231 688.3692 694.7202 694.8235 695.8349 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.914218 0.458308 0.457341 0.457687 -0.915743 0.458348 -0.916795 0.458661 0.458497 0.456413 -0.918367 0.460335 -0.918326 0.459921 0.457937 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9142 0.5417 0.5427 0.5423 8.9157 0.5417 8.9168 0.5413 0.5415 0.5436 8.9184 0.5397 8.9183 0.5401 0.5421 8.0000 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 1.0000 -0.9142 0.4583 0.4573 0.4577 -0.9157 0.4583 -0.9168 0.4587 0.4585 0.4564 -0.9184 0.4603 -0.9183 0.4599 0.4579 1.6274 0.8174 0.7752 0.7746 1.6249 0.7743 1.6240 0.8176 0.8176 0.7760 1.6218 0.8160 1.6219 0.8162 0.7744 1.6274 0.8174 0.7752 0.7746 1.6249 0.7743 1.6240 0.8176 0.8176 0.7760 1.6218 0.8160 1.6219 0.8162 0.7744 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6577 0.7757 0.1621 0.1612 0.7754 0.7751 0.6550 0.1639 0.6540 0.7769 0.1624 0.6523 0.1628 0.6525 0.7756 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004242159 -381.394954409490 -1.35159 -0.02721 -1.37880 -0.35114 -0.02575 -0.37689 -0.76935 -0.01540 -0.78474 1.63063 4.14473 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.832,-1.04,-.4721;1.7921,-.1374,-.0795;1.5526,-.9142,-1.3856;-2.6253,-.5255,-.7787;-.3888,-2.0852,.6835;-.6279,-2.8541,.1576;1.5545,1.4269,.6231;.7234,1.658,.1461;.4329,-1.742,.2636;1.2673,1.2259,1.5183;-2.2136,-.2002,.0274;-1.562,-.8979,.2736;-.7293,1.9294,-.7245;-1.284,1.1594,-.458;-1.1434,2.6861,-.301; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 209.8444079869 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 3.345e-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 0 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.832,-1.04,-.4721;1.7921,-.1374,-.0795;1.5526,-.9142,-1.3856;-2.6253,-.5255,-.7787;-.3888,-2.0852,.6835;-.6279,-2.8541,.1576;1.5545,1.4269,.6231;.7234,1.658,.1461;.4329,-1.742,.2636;1.2673,1.2259,1.5183;-2.2136,-.2002,.0274;-1.562,-.8979,.2736;-.7293,1.9294,-.7245;-1.284,1.1594,-.458;-1.1434,2.6861,-.301; 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 1110 GEPOL Volume 592.4145 GEPOL Surface-area 501.1173 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42671792 209.84440799 -591.27112591 -943.34914923 352.07802332 -0.05255346 -760.51385153 379.08713360 2.00617163 24.999994452207 24.999994452207 49.999988904414 -25.062375476485 -2.231014048633 -27.293389525118 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0460 -530.0265 -530.0135 -530.0055 -530.0025 -30.4165 -30.1042 -30.0958 -29.5933 -29.5820 -15.9229 -15.8542 -15.8309 -15.7926 -15.7249 -12.8885 -12.8151 -12.2007 -12.0644 -11.7350 -10.0120 -9.9761 -9.9175 -9.8960 -9.8330 3.2617 4.5944 4.7179 5.4191 5.6471 7.8141 8.5399 8.6076 9.8411 9.8667 22.2244 23.1040 23.5927 23.8398 24.4592 25.0915 25.2802 26.0785 26.5810 27.1532 27.4762 27.6956 28.2436 28.5867 29.4446 31.5012 31.6016 31.7795 32.3475 33.0198 33.0655 33.7954 34.0399 37.0094 37.6407 47.6243 47.7510 48.2197 48.2900 48.3878 48.5799 48.6037 48.6955 48.7472 48.8221 48.9883 49.0218 49.3841 49.4563 49.5205 51.5192 51.8023 53.7625 54.2520 54.2657 67.9102 68.5944 68.9290 69.4877 70.0491 74.2761 74.6321 75.1919 75.5628 75.8136 688.3876 688.4176 694.8595 694.9352 695.9227 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.915741 0.459360 0.457229 0.457721 -0.916525 0.458059 -0.917233 0.459507 0.458791 0.456795 -0.918508 0.460487 -0.918342 0.460296 0.458105 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9157 0.5406 0.5428 0.5423 8.9165 0.5419 8.9172 0.5405 0.5412 0.5432 8.9185 0.5395 8.9183 0.5397 0.5419 8.0000 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 1.0000 -0.9157 0.4594 0.4572 0.4577 -0.9165 0.4581 -0.9172 0.4595 0.4588 0.4568 -0.9185 0.4605 -0.9183 0.4603 0.4581 1.6259 0.8165 0.7753 0.7746 1.6241 0.7745 1.6241 0.8169 0.8176 0.7756 1.6219 0.8160 1.6224 0.8160 0.7742 1.6259 0.8165 0.7753 0.7746 1.6241 0.7745 1.6241 0.8169 0.8176 0.7756 1.6219 0.8160 1.6224 0.8160 0.7742 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6536 0.7758 0.1642 0.1641 0.7754 0.7753 0.6527 0.1649 0.6512 0.7764 0.1644 0.6512 0.1639 0.6512 0.7754 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004251765 -381.395005376735 -1.31857 -0.02791 -1.34647 -0.33591 -0.01607 -0.35197 -0.76442 -0.01394 -0.77836 1.59459 4.05312 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8316,-1.0437,-.4664;1.7917,-.1387,-.0774;1.5582,-.9221,-1.3816;-2.6192,-.5256,-.7863;-.3902,-2.0831,.6835;-.6293,-2.8512,.1561;1.5538,1.4233,.6127;.7209,1.6569,.1387;.4342,-1.7417,.266;1.2724,1.2327,1.5127;-2.2133,-.2008,.0229;-1.5614,-.8974,.2721;-.7341,1.9331,-.7176;-1.2883,1.1606,-.4556;-1.1466,2.6868,-.286; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 209.9580830192 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 3.325e-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 0 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8316,-1.0437,-.4664;1.7917,-.1387,-.0774;1.5582,-.9221,-1.3816;-2.6192,-.5256,-.7863;-.3902,-2.0831,.6835;-.6293,-2.8512,.1561;1.5538,1.4233,.6127;.7209,1.6569,.1387;.4342,-1.7417,.266;1.2724,1.2327,1.5127;-2.2133,-.2008,.0229;-1.5614,-.8974,.2721;-.7341,1.9331,-.7176;-1.2883,1.1606,-.4556;-1.1466,2.6868,-.286; 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 1108 GEPOL Volume 592.0235 GEPOL Surface-area 500.6049 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42682724 209.95808302 -591.38491026 -943.58508561 352.20017535 -0.05245882 -760.51152490 379.08469767 2.00617838 24.999996342816 24.999996342816 49.999992685632 -25.062213669511 -2.231184070215 -27.293397739726 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0273 -530.0219 -530.0132 -530.0112 -530.0076 -30.4158 -30.1001 -30.0935 -29.5841 -29.5748 -15.9200 -15.8556 -15.8329 -15.7925 -15.7231 -12.8917 -12.8230 -12.1977 -12.0556 -11.7303 -10.0091 -9.9737 -9.9142 -9.8939 -9.8248 3.2687 4.5914 4.7188 5.4264 5.6484 7.8168 8.5619 8.6222 9.8576 9.8926 22.2120 23.0920 23.5904 23.8221 24.4619 25.0823 25.2694 26.0698 26.5705 27.1478 27.4701 27.6863 28.2488 28.5878 29.4577 31.5285 31.6068 31.7985 32.3764 33.0265 33.0706 33.8045 34.0449 37.0138 37.6284 47.6401 47.7649 48.2226 48.2941 48.3933 48.5823 48.6039 48.6932 48.7487 48.8239 48.9910 49.0259 49.3862 49.4614 49.5201 51.5384 51.7962 53.7388 54.2412 54.2475 67.9268 68.5928 68.9592 69.4798 70.0674 74.3044 74.7011 75.2357 75.6427 75.8648 688.4108 688.4353 694.9031 694.9694 695.9582 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.916039 0.459765 0.457006 0.457739 -0.916813 0.457933 -0.917595 0.459876 0.458914 0.456962 -0.918567 0.460570 -0.918498 0.460511 0.458237 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9160 0.5402 0.5430 0.5423 8.9168 0.5421 8.9176 0.5401 0.5411 0.5430 8.9186 0.5394 8.9185 0.5395 0.5418 8.0000 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 1.0000 -0.9160 0.4598 0.4570 0.4577 -0.9168 0.4579 -0.9176 0.4599 0.4589 0.4570 -0.9186 0.4606 -0.9185 0.4605 0.4582 1.6257 0.8161 0.7755 0.7746 1.6239 0.7746 1.6239 0.8166 0.8175 0.7755 1.6220 0.8159 1.6225 0.8158 0.7741 1.6257 0.8161 0.7755 0.7746 1.6239 0.7746 1.6239 0.8166 0.8175 0.7755 1.6220 0.8159 1.6225 0.8158 0.7741 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6521 0.7759 0.1651 0.1652 0.7753 0.7754 0.6517 0.1654 0.6499 0.7762 0.1653 0.6506 0.1645 0.6503 0.7753 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004253348 -381.395028739699 -1.30069 -0.02848 -1.32916 -0.33073 -0.01249 -0.34322 -0.75883 -0.01348 -0.77231 1.57510 4.00359 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8347,-1.0484,-.4581;1.7951,-.1412,-.0723;1.5629,-.9309,-1.373;-2.6155,-.526,-.7955;-.3908,-2.0813,.6839;-.6328,-2.8505,.1592;1.5556,1.4247,.6003;.7202,1.6578,.1285;.4348,-1.7434,.2635;1.2779,1.2344,1.5015;-2.2123,-.2027,.0157;-1.5596,-.8992,.2646;-.7413,1.9381,-.7067;-1.2963,1.1655,-.4449;-1.1522,2.6921,-.2728; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 209.9888806532 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 3.316e-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 0 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8347,-1.0484,-.4581;1.7951,-.1412,-.0723;1.5629,-.9309,-1.373;-2.6155,-.526,-.7955;-.3908,-2.0813,.6839;-.6328,-2.8505,.1592;1.5556,1.4247,.6003;.7202,1.6578,.1285;.4348,-1.7434,.2635;1.2779,1.2344,1.5015;-2.2123,-.2027,.0157;-1.5596,-.8992,.2646;-.7413,1.9381,-.7067;-1.2963,1.1655,-.4449;-1.1522,2.6921,-.2728; 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 1106 GEPOL Volume 591.7539 GEPOL Surface-area 500.3029 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42690647 209.98888065 -591.41578712 -943.65183001 352.23604289 -0.05246464 -760.50994296 379.08303650 2.00618300 25.000000156523 25.000000156523 50.000000313045 -25.062078281293 -2.231323562497 -27.293401843790 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0280 -530.0206 -530.0140 -530.0103 -530.0050 -30.4164 -30.0963 -30.0946 -29.5801 -29.5678 -15.9157 -15.8570 -15.8321 -15.7886 -15.7293 -12.8956 -12.8279 -12.1949 -12.0551 -11.7249 -10.0092 -9.9719 -9.9136 -9.8865 -9.8246 3.2744 4.5902 4.7186 5.4371 5.6469 7.8254 8.5708 8.6300 9.8759 9.9057 22.2024 23.0881 23.5811 23.8061 24.4645 25.0732 25.2625 26.0771 26.5605 27.1431 27.4634 27.6822 28.2521 28.5894 29.4652 31.5433 31.6169 31.8159 32.3900 33.0462 33.0679 33.8117 34.0445 36.9776 37.6361 47.6448 47.7893 48.2258 48.2949 48.3972 48.5840 48.6130 48.6896 48.7484 48.8235 48.9901 49.0232 49.3866 49.4660 49.5171 51.5294 51.8044 53.7196 54.2146 54.2303 67.9583 68.5897 68.9919 69.5129 70.0707 74.2943 74.7503 75.2536 75.7142 75.9040 688.4310 688.4463 694.9281 695.0022 695.9887 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.916285 0.459968 0.457067 0.457793 -0.917014 0.457846 -0.917845 0.460128 0.459054 0.456902 -0.918681 0.460712 -0.918749 0.460876 0.458230 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9163 0.5400 0.5429 0.5422 8.9170 0.5422 8.9178 0.5399 0.5409 0.5431 8.9187 0.5393 8.9187 0.5391 0.5418 8.0000 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 1.0000 -0.9163 0.4600 0.4571 0.4578 -0.9170 0.4578 -0.9178 0.4601 0.4591 0.4569 -0.9187 0.4607 -0.9187 0.4609 0.4582 1.6257 0.8160 0.7754 0.7745 1.6237 0.7746 1.6240 0.8164 0.8173 0.7755 1.6218 0.8158 1.6224 0.8153 0.7741 1.6257 0.8160 0.7754 0.7745 1.6237 0.7746 1.6240 0.8164 0.8173 0.7755 1.6218 0.8158 1.6224 0.8153 0.7741 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6512 0.7758 0.1660 0.1660 0.7752 0.7754 0.6507 0.1661 0.6489 0.7761 0.1661 0.6498 0.1651 0.6492 0.7753 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004251760 -381.395042488156 -1.29637 -0.02950 -1.32587 -0.33487 -0.01131 -0.34618 -0.75864 -0.01439 -0.77303 1.57332 3.99906 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8347,-1.0484,-.4581;1.7951,-.1412,-.0723;1.5629,-.9309,-1.373;-2.6155,-.526,-.7955;-.3908,-2.0813,.6839;-.6328,-2.8505,.1592;1.5556,1.4247,.6003;.7202,1.6578,.1285;.4348,-1.7434,.2635;1.2779,1.2344,1.5015;-2.2123,-.2027,.0157;-1.5596,-.8992,.2646;-.7413,1.9381,-.7067;-1.2963,1.1655,-.4449;-1.1522,2.6921,-.2728; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 209.9888806532 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 3.316e-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 0 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8347,-1.0484,-.4581;1.7951,-.1412,-.0723;1.5629,-.9309,-1.373;-2.6155,-.526,-.7955;-.3908,-2.0813,.6839;-.6328,-2.8505,.1592;1.5556,1.4247,.6003;.7202,1.6578,.1285;.4348,-1.7434,.2635;1.2779,1.2344,1.5015;-2.2123,-.2027,.0157;-1.5596,-.8992,.2646;-.7413,1.9381,-.7067;-1.2963,1.1655,-.4449;-1.1522,2.6921,-.2728; 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 1106 GEPOL Volume 591.7539 GEPOL Surface-area 500.3029 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42691501 209.98888065 -591.41579566 -943.65251648 352.23672082 -0.05246616 -760.51061679 379.08370178 2.00618126 25.000000155654 25.000000155654 50.000000311307 -25.062096521512 -2.231324553781 -27.293421075294 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0266 -530.0247 -530.0138 -530.0121 -530.0093 -30.4173 -30.0970 -30.0956 -29.5807 -29.5689 -15.9164 -15.8583 -15.8326 -15.7893 -15.7302 -12.8959 -12.8287 -12.1961 -12.0555 -11.7253 -10.0090 -9.9727 -9.9144 -9.8876 -9.8252 3.2740 4.5897 4.7186 5.4371 5.6466 7.8249 8.5701 8.6291 9.8753 9.9046 22.2020 23.0876 23.5803 23.8056 24.4641 25.0729 25.2622 26.0759 26.5602 27.1422 27.4629 27.6814 28.2520 28.5887 29.4647 31.5421 31.6163 31.8153 32.3895 33.0453 33.0675 33.8113 34.0437 36.9770 37.6355 47.6440 47.7886 48.2255 48.2947 48.3959 48.5834 48.6127 48.6890 48.7476 48.8230 48.9894 49.0224 49.3862 49.4655 49.5163 51.5286 51.8039 53.7190 54.2142 54.2294 67.9580 68.5888 68.9919 69.5121 70.0702 74.2936 74.7494 75.2529 75.7132 75.9033 688.4295 688.4448 694.9283 694.9991 695.9871 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.916274 0.459960 0.457090 0.457788 -0.917082 0.457871 -0.917912 0.460170 0.459060 0.456930 -0.918672 0.460717 -0.918794 0.460915 0.458233 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9163 0.5400 0.5429 0.5422 8.9171 0.5421 8.9179 0.5398 0.5409 0.5431 8.9187 0.5393 8.9188 0.5391 0.5418 8.0000 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 1.0000 -0.9163 0.4600 0.4571 0.4578 -0.9171 0.4579 -0.9179 0.4602 0.4591 0.4569 -0.9187 0.4607 -0.9188 0.4609 0.4582 1.6257 0.8160 0.7753 0.7745 1.6236 0.7746 1.6239 0.8164 0.8173 0.7755 1.6218 0.8158 1.6224 0.8153 0.7741 1.6257 0.8160 0.7753 0.7745 1.6236 0.7746 1.6239 0.8164 0.8173 0.7755 1.6218 0.8158 1.6224 0.8153 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6511 0.7758 0.1660 0.1661 0.7752 0.7754 0.6506 0.1661 0.6488 0.7761 0.1661 0.6498 0.1652 0.6492 0.7753 0 1 0 2 0 8 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004251760 -381.395051028005 -1.29637 -0.02965 -1.32602 -0.33487 -0.01141 -0.34628 -0.75864 -0.01454 -0.77318 1.57354 3.99963