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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3339,-1.731,-.4236;-.1616,-.9548,-.9647;.3893,-1.7169,.2393;-2.2868,.6873,-.5626;-1.8689,-1.1636,.2429;1.8432,1.1561,-.0893;.4167,2.0741,.0196;-.4066,1.7903,-.4413;1.8,-1.5473,1.2843;2.364,-2.2723,1.0047;.1908,2.0482,.9528;2.1691,-.7567,.8248;-2.6981,-.6879,.466;-3.3793,-1.1545,-.0297;-1.951,1.3988,-1.1527;-1.7516,.9425,-1.9779;2.6798,.6343,-.063;3.2566,1.1355,.5194; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.5584064468 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 3.335e-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 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3339,-1.731,-.4236;-.1616,-.9548,-.9647;.3893,-1.7169,.2393;-2.2868,.6873,-.5626;-1.8689,-1.1636,.2429;1.8432,1.1561,-.0893;.4167,2.0741,.0196;-.4066,1.7903,-.4413;1.8,-1.5473,1.2843;2.364,-2.2723,1.0047;.1908,2.0482,.9528;2.1691,-.7567,.8248;-2.6981,-.6879,.466;-3.3793,-1.1545,-.0297;-1.951,1.3988,-1.1527;-1.7516,.9425,-1.9779;2.6798,.6343,-.063;3.2566,1.1355,.5194; 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 1347 GEPOL Volume 715.2390 GEPOL Surface-area 606.8331 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71156020 283.55840645 -741.26996665 -1195.27109008 454.00112343 -0.06186804 -912.60093499 454.88937479 2.00620411 30.000013568394 30.000013568394 60.000027136788 -30.072182506350 -2.676033018452 -32.748215524802 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.1128 -530.0630 -530.0513 -530.0149 -529.9955 -529.9826 -30.4236 -30.2004 -30.1763 -29.7644 -29.7544 -29.5326 -15.9953 -15.9522 -15.8273 -15.8025 -15.6959 -15.6311 -13.0497 -12.7694 -12.5872 -12.1422 -11.9249 -11.6189 -10.0491 -10.0391 -9.9860 -9.9356 -9.8797 -9.8161 2.8917 4.1924 4.7773 5.0852 5.4742 6.0103 7.8286 8.0429 8.3937 9.1263 9.5138 10.0593 22.1209 22.7866 23.0058 23.4829 24.0186 24.5147 25.4268 25.5137 25.7159 26.0874 26.6605 27.0223 27.4480 27.8859 28.0358 28.3871 28.9787 29.5731 31.1209 31.5669 31.7950 32.0757 32.6241 32.7516 33.4049 33.7632 34.0719 35.3887 36.4473 39.1649 46.0051 47.9346 48.1076 48.1941 48.2746 48.4184 48.4851 48.6603 48.7183 48.7443 48.8371 48.8477 48.9465 49.0018 49.3320 49.3819 49.5080 49.6381 51.1414 52.3058 53.1598 53.9259 54.4622 54.8314 67.6498 68.2652 68.4919 68.8719 69.1563 69.4505 74.1887 74.4351 74.5895 74.9318 74.9970 75.9530 686.4387 690.3485 690.5462 694.7076 695.2727 696.1256 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917419 0.450868 0.456537 0.455822 0.458473 0.464851 -0.918356 0.462200 -0.918720 0.456835 0.458458 0.457467 -0.912434 0.458394 -0.910992 0.459646 -0.919003 0.457374 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9174 0.5491 0.5435 0.5442 0.5415 0.5351 8.9184 0.5378 8.9187 0.5432 0.5415 0.5425 8.9124 0.5416 8.9110 0.5404 8.9190 0.5426 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 1.0000 -0.9174 0.4509 0.4565 0.4558 0.4585 0.4649 -0.9184 0.4622 -0.9187 0.4568 0.4585 0.4575 -0.9124 0.4584 -0.9110 0.4596 -0.9190 0.4574 1.6194 0.7874 0.8207 0.8209 0.8152 0.8099 1.6222 0.8146 1.6204 0.7754 0.7737 0.8186 1.6301 0.7743 1.6340 0.7733 1.6233 0.7748 1.6194 0.7874 0.8207 0.8209 0.8152 0.8099 1.6222 0.8146 1.6204 0.7754 0.7737 0.8186 1.6301 0.7743 1.6340 0.7733 1.6233 0.7748 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7714 0.6641 0.1491 0.1587 0.1585 0.6615 0.6658 0.1573 0.6525 0.6557 0.7740 0.1581 0.7769 0.6543 0.1625 0.7758 0.7736 0.7761 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005428135 -457.673665002501 0.44223 -0.03790 0.40433 -0.45032 0.04184 -0.40848 -0.45176 -0.01755 -0.46931 0.74202 1.88605 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3359,-1.7313,-.4215;-.1593,-.9639,-.9755;.3914,-1.7143,.2385;-2.2854,.6869,-.5622;-1.8639,-1.1581,.2407;1.8398,1.1548,-.088;.4103,2.0831,.0184;-.4122,1.7932,-.4376;1.7971,-1.547,1.2814;2.3645,-2.2734,1.0066;.1905,2.049,.9542;2.1721,-.7566,.8277;-2.6951,-.6869,.4681;-3.3763,-1.1524,-.0274;-1.9508,1.3973,-1.1535;-1.7457,.9405,-1.9757;2.6757,.6318,-.065;3.2552,1.1294,.5196; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.5987736193 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 3.346e-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 0.013 sec Total time needed 0.018 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3359,-1.7313,-.4215;-.1593,-.9639,-.9755;.3914,-1.7143,.2385;-2.2854,.6869,-.5622;-1.8639,-1.1581,.2407;1.8398,1.1548,-.088;.4103,2.0831,.0184;-.4122,1.7932,-.4376;1.7971,-1.547,1.2814;2.3645,-2.2734,1.0066;.1905,2.049,.9542;2.1721,-.7566,.8277;-2.6951,-.6869,.4681;-3.3763,-1.1524,-.0274;-1.9508,1.3973,-1.1535;-1.7457,.9405,-1.9757;2.6757,.6318,-.065;3.2552,1.1294,.5196; 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 1347 GEPOL Volume 715.1854 GEPOL Surface-area 606.7960 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71175628 283.59877362 -741.31052990 -1195.35977752 454.04924762 -0.06208740 -912.59788885 454.88613257 2.00621172 30.000008790628 30.000008790628 60.000017581256 -30.071439572004 -2.676041563589 -32.747481135593 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.1116 -530.0557 -530.0432 -530.0202 -530.0099 -529.9908 -30.4223 -30.1995 -30.1714 -29.7626 -29.7472 -29.5273 -15.9953 -15.9529 -15.8210 -15.8063 -15.6922 -15.6315 -13.0376 -12.7702 -12.5877 -12.1429 -11.9148 -11.6290 -10.0419 -10.0346 -9.9877 -9.9355 -9.8826 -9.8175 2.8917 4.1870 4.7733 5.0830 5.4585 6.0164 7.8456 8.0482 8.3822 9.1377 9.5360 10.0538 22.1241 22.7892 23.0006 23.4887 24.0200 24.5098 25.4204 25.5102 25.7154 26.0813 26.6602 27.0151 27.4424 27.8880 28.0203 28.3838 28.9715 29.5884 31.1387 31.5852 31.7667 32.0568 32.6061 32.7659 33.4009 33.7772 34.0655 35.4136 36.3919 39.1932 46.0086 47.9352 48.1099 48.2031 48.2779 48.4171 48.4906 48.6588 48.7264 48.7390 48.8354 48.8467 48.9512 48.9998 49.3349 49.3775 49.5117 49.6370 51.1434 52.3013 53.1717 53.9147 54.4461 54.8368 67.7022 68.2697 68.4883 68.8577 69.1883 69.3802 74.2626 74.4398 74.5754 74.9438 75.0378 75.9094 686.4346 690.3506 690.5778 694.7265 695.3197 696.1232 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917748 0.451134 0.456924 0.455819 0.458659 0.464384 -0.918485 0.461871 -0.918469 0.457050 0.458232 0.457745 -0.913146 0.458235 -0.911174 0.459701 -0.918424 0.457691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9177 0.5489 0.5431 0.5442 0.5413 0.5356 8.9185 0.5381 8.9185 0.5430 0.5418 0.5423 8.9131 0.5418 8.9112 0.5403 8.9184 0.5423 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 1.0000 -0.9177 0.4511 0.4569 0.4558 0.4587 0.4644 -0.9185 0.4619 -0.9185 0.4570 0.4582 0.4577 -0.9131 0.4582 -0.9112 0.4597 -0.9184 0.4577 1.6194 0.7869 0.8203 0.8210 0.8152 0.8105 1.6217 0.8150 1.6210 0.7753 0.7739 0.8182 1.6292 0.7744 1.6336 0.7732 1.6240 0.7745 1.6194 0.7869 0.8203 0.8210 0.8152 0.8105 1.6217 0.8150 1.6210 0.7753 0.7739 0.8182 1.6292 0.7744 1.6336 0.7732 1.6240 0.7745 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7715 0.6626 0.1503 0.1597 0.1588 0.6613 0.6645 0.1567 0.6536 0.6560 0.7742 0.1584 0.7767 0.6540 0.1625 0.7759 0.7735 0.7758 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005428346 -457.673824149450 0.47310 -0.02731 0.44578 -0.46518 0.03687 -0.42831 -0.44539 -0.01723 -0.46262 0.77213 1.96261 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3344,-1.7334,-.4213;-.1559,-.9714,-.9831;.3943,-1.7127,.2397;-2.283,.6864,-.5615;-1.8516,-1.1578,.2379;1.8356,1.1511,-.0889;.4029,2.0949,.0205;-.4184,1.8099,-.4391;1.792,-1.5495,1.2799;2.3612,-2.2771,1.0083;.1803,2.0566,.9562;2.1674,-.7607,.8242;-2.6823,-.6859,.4709;-3.3683,-1.1482,-.0202;-1.9493,1.3951,-1.1546;-1.7384,.9373,-1.974;2.6692,.6262,-.0658;3.2507,1.1213,.52; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.7431283946 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 3.351e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3344,-1.7334,-.4213;-.1559,-.9714,-.9831;.3943,-1.7127,.2397;-2.283,.6864,-.5615;-1.8516,-1.1578,.2379;1.8356,1.1511,-.0889;.4029,2.0949,.0205;-.4184,1.8099,-.4391;1.792,-1.5495,1.2799;2.3612,-2.2771,1.0083;.1803,2.0566,.9562;2.1674,-.7607,.8242;-2.6823,-.6859,.4709;-3.3683,-1.1482,-.0202;-1.9493,1.3951,-1.1546;-1.7384,.9373,-1.974;2.6692,.6262,-.0658;3.2507,1.1213,.52; 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 1344 GEPOL Volume 715.0793 GEPOL Surface-area 606.6493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71187164 283.74312839 -741.45500004 -1195.65927786 454.20427783 -0.06198015 -912.59651619 454.88464454 2.00621526 30.000008864080 30.000008864080 60.000017728160 -30.071321377540 -2.676143852120 -32.747465229660 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.1030 -530.0406 -530.0318 -530.0300 -530.0215 -529.9990 -30.4209 -30.2033 -30.1653 -29.7594 -29.7396 -29.5236 -15.9942 -15.9522 -15.8210 -15.8122 -15.6967 -15.6337 -13.0338 -12.7685 -12.5912 -12.1374 -11.9054 -11.6325 -10.0392 -10.0295 -9.9856 -9.9331 -9.8866 -9.8140 2.8952 4.1871 4.7694 5.0839 5.4449 6.0269 7.8662 8.0582 8.3787 9.1516 9.5574 10.0538 22.1317 22.7786 22.9972 23.4908 24.0194 24.4959 25.4096 25.5135 25.7047 26.0763 26.6593 27.0110 27.4302 27.8924 28.0030 28.3869 28.9597 29.5897 31.1688 31.6080 31.7828 32.0476 32.5813 32.8020 33.3998 33.7863 34.0691 35.4394 36.3415 39.2218 46.0194 47.9398 48.1181 48.2069 48.2825 48.4273 48.4911 48.6584 48.7313 48.7338 48.8361 48.8529 48.9507 48.9978 49.3319 49.3723 49.5122 49.6343 51.1472 52.3108 53.1827 53.8925 54.4141 54.8368 67.7575 68.2660 68.4772 68.8497 69.2289 69.3375 74.3565 74.4609 74.5862 74.9998 75.1072 75.8569 686.4372 690.3596 690.6174 694.7614 695.3583 696.1087 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918065 0.451288 0.457392 0.455835 0.458912 0.464058 -0.918971 0.461577 -0.918197 0.457210 0.457812 0.458276 -0.914033 0.457995 -0.911425 0.459723 -0.917581 0.458196 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9181 0.5487 0.5426 0.5442 0.5411 0.5359 8.9190 0.5384 8.9182 0.5428 0.5422 0.5417 8.9140 0.5420 8.9114 0.5403 8.9176 0.5418 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 1.0000 -0.9181 0.4513 0.4574 0.4558 0.4589 0.4641 -0.9190 0.4616 -0.9182 0.4572 0.4578 0.4583 -0.9140 0.4580 -0.9114 0.4597 -0.9176 0.4582 1.6195 0.7866 0.8198 0.8212 0.8151 0.8109 1.6206 0.8154 1.6219 0.7752 0.7743 0.8176 1.6282 0.7746 1.6333 0.7732 1.6252 0.7741 1.6195 0.7866 0.8198 0.8212 0.8151 0.8109 1.6206 0.8154 1.6219 0.7752 0.7743 0.8176 1.6282 0.7746 1.6333 0.7732 1.6252 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 0.0000 0.0000 0.0000 0.7715 0.6604 0.1521 0.1613 0.1594 0.6608 0.6625 0.1554 0.6552 0.6562 0.7747 0.1587 0.7766 0.6532 0.1627 0.7760 0.7734 0.7754 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005429586 -457.673865916652 0.48114 -0.01213 0.46901 -0.46628 0.03041 -0.43587 -0.44903 -0.01609 -0.46512 0.79138 2.01154 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3346,-1.735,-.4217;-.1505,-.9791,-.9899;.3972,-1.7173,.2371;-2.2785,.6861,-.5613;-1.8385,-1.1541,.2392;1.8306,1.1507,-.0892;.3956,2.1088,.0208;-.4252,1.8147,-.4344;1.7844,-1.5537,1.2775;2.357,-2.2796,1.0086;.1772,2.0691,.9573;2.1606,-.7633,.8247;-2.6706,-.6839,.474;-3.3576,-1.1469,-.0149;-1.9494,1.3947,-1.1573;-1.7315,.9352,-1.9741;2.6606,.6218,-.0663;3.2453,1.114,.5187; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.8654203497 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 3.360e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3346,-1.735,-.4217;-.1505,-.9791,-.9899;.3972,-1.7173,.2371;-2.2785,.6861,-.5613;-1.8385,-1.1541,.2392;1.8306,1.1507,-.0892;.3956,2.1088,.0208;-.4252,1.8147,-.4344;1.7844,-1.5537,1.2775;2.357,-2.2796,1.0086;.1772,2.0691,.9573;2.1606,-.7633,.8247;-2.6706,-.6839,.474;-3.3576,-1.1469,-.0149;-1.9494,1.3947,-1.1573;-1.7315,.9352,-1.9741;2.6606,.6218,-.0663;3.2453,1.114,.5187; 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 1344 GEPOL Volume 714.8669 GEPOL Surface-area 606.3342 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71194920 283.86542035 -741.57736955 -1195.90423457 454.32686502 -0.06208221 -912.59742009 454.88547089 2.00621360 30.000006977325 30.000006977325 60.000013954650 -30.071476844469 -2.676257116596 -32.747733961065 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.0974 -530.0449 -530.0296 -530.0228 -530.0200 -530.0078 -30.4212 -30.2077 -30.1638 -29.7584 -29.7356 -29.5227 -15.9933 -15.9473 -15.8248 -15.8119 -15.7025 -15.6381 -13.0282 -12.7732 -12.5925 -12.1352 -11.8990 -11.6418 -10.0369 -10.0252 -9.9828 -9.9320 -9.8905 -9.8141 2.8971 4.1877 4.7689 5.0853 5.4419 6.0366 7.8872 8.0587 8.3782 9.1613 9.5818 10.0477 22.1324 22.7775 22.9877 23.4960 24.0242 24.4876 25.4001 25.5174 25.6977 26.0737 26.6609 27.0033 27.4220 27.9125 28.0019 28.3857 28.9474 29.5976 31.1856 31.6243 31.7924 32.0343 32.5758 32.8243 33.4033 33.7982 34.0651 35.4674 36.3038 39.2599 46.0292 47.9420 48.1301 48.2022 48.2837 48.4263 48.4893 48.6586 48.7225 48.7377 48.8376 48.8598 48.9519 48.9938 49.3268 49.3808 49.5138 49.6365 51.1370 52.3125 53.1869 53.8726 54.3821 54.8427 67.8035 68.2625 68.4929 68.8673 69.2528 69.3253 74.3609 74.4953 74.6173 75.0617 75.1282 75.8080 686.4394 690.3666 690.6538 694.7822 695.4078 696.1048 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918512 0.451553 0.457935 0.455865 0.459225 0.463609 -0.919219 0.461153 -0.917895 0.457421 0.457340 0.458722 -0.914898 0.457795 -0.911602 0.459684 -0.916758 0.458583 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9185 0.5484 0.5421 0.5441 0.5408 0.5364 8.9192 0.5388 8.9179 0.5426 0.5427 0.5413 8.9149 0.5422 8.9116 0.5403 8.9168 0.5414 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 1.0000 -0.9185 0.4516 0.4579 0.4559 0.4592 0.4636 -0.9192 0.4612 -0.9179 0.4574 0.4573 0.4587 -0.9149 0.4578 -0.9116 0.4597 -0.9168 0.4586 1.6196 0.7862 0.8194 0.8212 0.8150 0.8114 1.6197 0.8159 1.6229 0.7750 0.7747 0.8171 1.6272 0.7748 1.6330 0.7733 1.6262 0.7737 1.6196 0.7862 0.8194 0.8212 0.8150 0.8114 1.6197 0.8159 1.6229 0.7750 0.7747 0.8171 1.6272 0.7748 1.6330 0.7733 1.6262 0.7737 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7716 0.6583 0.1538 0.1629 0.1600 0.6602 0.6606 0.1544 0.6568 0.6563 0.7751 0.1592 0.7764 0.6527 0.1627 0.7761 0.7734 0.7751 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005431148 -457.673895016117 0.51106 0.00204 0.51309 -0.47914 0.02399 -0.45514 -0.44292 -0.01518 -0.45810 0.82479 2.09645 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.333,-1.739,-.4232;-.1466,-.9878,-.9963;.397,-1.7179,.2375;-2.2735,.6847,-.5608;-1.8293,-1.1535,.2366;1.8251,1.1505,-.0872;.3922,2.1189,.0224;-.4278,1.824,-.435;1.7791,-1.5567,1.2758;2.3516,-2.2826,1.0093;.1727,2.0762,.958;2.1566,-.7663,.8231;-2.6596,-.6827,.4778;-3.3501,-1.1446,-.0076;-1.9491,1.3946,-1.1586;-1.7266,.9341,-1.974;2.6537,.6202,-.0669;3.2397,1.1101,.518; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.9463662008 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 3.363e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.333,-1.739,-.4232;-.1466,-.9878,-.9963;.397,-1.7179,.2375;-2.2735,.6847,-.5608;-1.8293,-1.1535,.2366;1.8251,1.1505,-.0872;.3922,2.1189,.0224;-.4278,1.824,-.435;1.7791,-1.5567,1.2758;2.3516,-2.2826,1.0093;.1727,2.0762,.958;2.1566,-.7663,.8231;-2.6596,-.6827,.4778;-3.3501,-1.1446,-.0076;-1.9491,1.3946,-1.1586;-1.7266,.9341,-1.974;2.6537,.6202,-.0669;3.2397,1.1101,.518; 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 1339 GEPOL Volume 714.7556 GEPOL Surface-area 606.1480 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71195335 283.94636620 -741.65831955 -1196.06415586 454.40583631 -0.06216004 -912.59992289 454.88796953 2.00620809 30.000006647367 30.000006647367 60.000013294734 -30.071832819308 -2.676342975734 -32.748175795042 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.0897 -530.0548 -530.0261 -530.0183 -530.0160 -530.0151 -30.4228 -30.2096 -30.1663 -29.7584 -29.7348 -29.5233 -15.9899 -15.9437 -15.8294 -15.8092 -15.7067 -15.6427 -13.0279 -12.7763 -12.5931 -12.1349 -11.8992 -11.6480 -10.0377 -10.0229 -9.9804 -9.9320 -9.8925 -9.8135 2.8991 4.1897 4.7708 5.0840 5.4430 6.0441 7.9049 8.0565 8.3786 9.1628 9.5988 10.0478 22.1329 22.7737 22.9824 23.4929 24.0288 24.4845 25.3999 25.5226 25.6954 26.0779 26.6560 27.0056 27.4189 27.9255 28.0091 28.3799 28.9439 29.5996 31.1994 31.6360 31.7983 32.0338 32.5682 32.8453 33.3997 33.7983 34.0672 35.4850 36.2719 39.2885 46.0367 47.9485 48.1323 48.1969 48.2818 48.4243 48.4872 48.6609 48.7178 48.7444 48.8365 48.8610 48.9490 48.9920 49.3225 49.3806 49.5126 49.6335 51.1358 52.3127 53.1893 53.8556 54.3605 54.8373 67.8486 68.2657 68.5036 68.8778 69.2796 69.3306 74.3307 74.5367 74.6343 75.0767 75.1872 75.7932 686.4421 690.3819 690.6750 694.8003 695.4332 696.1060 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918622 0.451680 0.458161 0.455837 0.459383 0.463530 -0.919377 0.460953 -0.917698 0.457486 0.457229 0.458918 -0.915250 0.457666 -0.911725 0.459653 -0.916488 0.458665 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9186 0.5483 0.5418 0.5442 0.5406 0.5365 8.9194 0.5390 8.9177 0.5425 0.5428 0.5411 8.9152 0.5423 8.9117 0.5403 8.9165 0.5413 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 1.0000 -0.9186 0.4517 0.4582 0.4558 0.4594 0.4635 -0.9194 0.4610 -0.9177 0.4575 0.4572 0.4589 -0.9152 0.4577 -0.9117 0.4597 -0.9165 0.4587 1.6197 0.7859 0.8192 0.8213 0.8149 0.8115 1.6193 0.8160 1.6235 0.7749 0.7748 0.8168 1.6268 0.7749 1.6329 0.7733 1.6266 0.7736 1.6197 0.7859 0.8192 0.8213 0.8149 0.8115 1.6193 0.8160 1.6235 0.7749 0.7748 0.8168 1.6268 0.7749 1.6329 0.7733 1.6266 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7716 0.6573 0.1547 0.1637 0.1604 0.6599 0.6596 0.1540 0.6573 0.6563 0.7752 0.1594 0.7763 0.6524 0.1627 0.7762 0.7734 0.7750 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005431341 -457.673874112068 0.51785 0.00798 0.52583 -0.48580 0.02105 -0.46475 -0.44369 -0.01408 -0.45776 0.83787 2.12971 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3334,-1.7422,-.4263;-.1472,-.9883,-.9948;.3977,-1.7262,.2324;-2.2733,.6845,-.561;-1.8265,-1.1526,.242;1.8226,1.1523,-.0871;.3946,2.1197,.0221;-.4257,1.8274,-.4368;1.777,-1.5583,1.2765;2.3499,-2.2831,1.0092;.173,2.0812,.957;2.1523,-.7668,.8236;-2.6572,-.6812,.4792;-3.3447,-1.1459,-.0079;-1.9464,1.3946,-1.1577;-1.728,.9344,-1.9744;2.6507,.6208,-.0654;3.2365,1.1119,.5182; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.9788812828 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 3.358e-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 0.025 sec Total time needed 0.032 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3334,-1.7422,-.4263;-.1472,-.9883,-.9948;.3977,-1.7262,.2324;-2.2733,.6845,-.561;-1.8265,-1.1526,.242;1.8226,1.1523,-.0871;.3946,2.1197,.0221;-.4257,1.8274,-.4368;1.777,-1.5583,1.2765;2.3499,-2.2831,1.0092;.173,2.0812,.957;2.1523,-.7668,.8236;-2.6572,-.6812,.4792;-3.3447,-1.1459,-.0079;-1.9464,1.3946,-1.1577;-1.728,.9344,-1.9744;2.6507,.6208,-.0654;3.2365,1.1119,.5182; 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 1341 GEPOL Volume 714.6384 GEPOL Surface-area 605.9550 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71205401 283.97888128 -741.69093529 -1196.13119351 454.44025823 -0.06197988 -912.60460718 454.89255318 2.00619817 30.000006545877 30.000006545877 60.000013091754 -30.072129277527 -2.676393691068 -32.748522968595 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.1025 -530.0403 -530.0339 -530.0263 -530.0248 -530.0081 -30.4262 -30.2095 -30.1720 -29.7608 -29.7391 -29.5263 -15.9884 -15.9419 -15.8316 -15.8120 -15.7077 -15.6456 -13.0334 -12.7826 -12.5962 -12.1372 -11.9062 -11.6421 -10.0371 -10.0251 -9.9827 -9.9326 -9.8906 -9.8181 2.9022 4.1931 4.7700 5.0864 5.4491 6.0430 7.9023 8.0580 8.3848 9.1605 9.5930 10.0535 22.1241 22.7710 22.9728 23.4806 24.0217 24.4877 25.4065 25.5216 25.6926 26.0834 26.6571 26.9996 27.4230 27.9267 28.0195 28.3812 28.9523 29.5962 31.2009 31.6372 31.8062 32.0524 32.5713 32.8242 33.4024 33.7933 34.0681 35.4882 36.2907 39.3097 46.0375 47.9529 48.1290 48.1922 48.2775 48.4227 48.4825 48.6588 48.7203 48.7414 48.8418 48.8578 48.9496 48.9903 49.3250 49.3748 49.5111 49.6323 51.1177 52.3106 53.1824 53.8655 54.3600 54.8190 67.8289 68.2791 68.5101 68.8866 69.2507 69.3527 74.3698 74.5432 74.6040 75.0868 75.1829 75.8267 686.4413 690.3819 690.6711 694.7983 695.4208 696.1060 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918692 0.451719 0.458242 0.455893 0.459378 0.463420 -0.919264 0.461038 -0.917796 0.457532 0.457238 0.458896 -0.915179 0.457752 -0.911779 0.459652 -0.916609 0.458560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9187 0.5483 0.5418 0.5441 0.5406 0.5366 8.9193 0.5390 8.9178 0.5425 0.5428 0.5411 8.9152 0.5422 8.9118 0.5403 8.9166 0.5414 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 1.0000 -0.9187 0.4517 0.4582 0.4559 0.4594 0.4634 -0.9193 0.4610 -0.9178 0.4575 0.4572 0.4589 -0.9152 0.4578 -0.9118 0.4597 -0.9166 0.4586 1.6196 0.7859 0.8191 0.8212 0.8149 0.8116 1.6197 0.8159 1.6233 0.7749 0.7747 0.8169 1.6271 0.7749 1.6328 0.7733 1.6263 0.7737 1.6196 0.7859 0.8191 0.8212 0.8149 0.8116 1.6197 0.8159 1.6233 0.7749 0.7747 0.8169 1.6271 0.7749 1.6328 0.7733 1.6263 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7716 0.6574 0.1547 0.1637 0.1605 0.6596 0.6597 0.1546 0.6569 0.6561 0.7752 0.1596 0.7762 0.6525 0.1626 0.7761 0.7734 0.7751 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005430398 -457.673968636084 0.51286 0.00534 0.51820 -0.48115 0.02173 -0.45942 -0.44660 -0.01407 -0.46067 0.83176 2.11416 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3331,-1.7489,-.4298;-.144,-.9998,-1.0038;.3978,-1.731,.2293;-2.2689,.6855,-.5594;-1.8182,-1.1528,.2422;1.8163,1.1567,-.0868;.3922,2.1299,.0215;-.4279,1.8325,-.4347;1.7718,-1.5615,1.2761;2.3465,-2.2853,1.0098;.1733,2.0915,.9572;2.1448,-.7693,.8228;-2.6468,-.6786,.4825;-3.3366,-1.1432,-.0015;-1.9444,1.3949,-1.1586;-1.7219,.9318,-1.9727;2.6414,.6202,-.064;3.2297,1.1095,.5188; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.0388448196 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 3.352e-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 0.010 sec Total time needed 0.015 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3331,-1.7489,-.4298;-.144,-.9998,-1.0038;.3978,-1.731,.2293;-2.2689,.6855,-.5594;-1.8182,-1.1528,.2422;1.8163,1.1567,-.0868;.3922,2.1299,.0215;-.4279,1.8325,-.4347;1.7718,-1.5615,1.2761;2.3465,-2.2853,1.0098;.1733,2.0915,.9572;2.1448,-.7693,.8228;-2.6468,-.6786,.4825;-3.3366,-1.1432,-.0015;-1.9444,1.3949,-1.1586;-1.7219,.9318,-1.9727;2.6414,.6202,-.064;3.2297,1.1095,.5188; 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 1337 GEPOL Volume 714.4691 GEPOL Surface-area 605.7007 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71203847 284.03884482 -741.75088329 -1196.25100259 454.50011930 -0.06206642 -912.60244208 454.89040361 2.00620289 30.000007435054 30.000007435054 60.000014870108 -30.072186385816 -2.676465019626 -32.748651405441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.0955 -530.0404 -530.0261 -530.0198 -530.0155 -530.0116 -30.4251 -30.2084 -30.1706 -29.7582 -29.7350 -29.5227 -15.9803 -15.9341 -15.8359 -15.8076 -15.7090 -15.6450 -13.0313 -12.7834 -12.5962 -12.1351 -11.9069 -11.6436 -10.0351 -10.0219 -9.9796 -9.9295 -9.8895 -9.8153 2.9040 4.1947 4.7674 5.0842 5.4485 6.0515 7.9152 8.0559 8.3878 9.1671 9.6020 10.0635 22.1196 22.7720 22.9636 23.4734 24.0258 24.4891 25.4120 25.5148 25.6907 26.0873 26.6638 27.0021 27.4192 27.9357 28.0296 28.3767 28.9465 29.5975 31.2148 31.6482 31.8120 32.0499 32.5702 32.8342 33.4028 33.7934 34.0698 35.4998 36.2631 39.3425 46.0449 47.9577 48.1327 48.1919 48.2803 48.4202 48.4817 48.6612 48.7200 48.7457 48.8439 48.8645 48.9521 48.9911 49.3229 49.3797 49.5110 49.6311 51.1140 52.3159 53.1789 53.8614 54.3425 54.7996 67.8390 68.2798 68.5201 68.8992 69.2629 69.3609 74.3538 74.5808 74.6230 75.1006 75.2015 75.8393 686.4467 690.4014 690.6950 694.8159 695.4442 696.1136 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918632 0.451906 0.458401 0.455939 0.459393 0.463378 -0.919275 0.460932 -0.917764 0.457700 0.457222 0.458993 -0.915205 0.457545 -0.911878 0.459558 -0.916759 0.458546 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9186 0.5481 0.5416 0.5441 0.5406 0.5366 8.9193 0.5391 8.9178 0.5423 0.5428 0.5410 8.9152 0.5425 8.9119 0.5404 8.9168 0.5415 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 1.0000 -0.9186 0.4519 0.4584 0.4559 0.4594 0.4634 -0.9193 0.4609 -0.9178 0.4577 0.4572 0.4590 -0.9152 0.4575 -0.9119 0.4596 -0.9168 0.4585 1.6199 0.7855 0.8191 0.8211 0.8150 0.8117 1.6196 0.8161 1.6236 0.7747 0.7748 0.8168 1.6271 0.7750 1.6327 0.7734 1.6261 0.7737 1.6199 0.7855 0.8191 0.8211 0.8150 0.8117 1.6196 0.8161 1.6236 0.7747 0.7748 0.8168 1.6271 0.7750 1.6327 0.7734 1.6261 0.7737 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7718 0.6567 0.1555 0.1643 0.1609 0.6592 0.6590 0.1550 0.6567 0.6559 0.7752 0.1600 0.7760 0.6524 0.1626 0.7763 0.7735 0.7751 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005429076 -457.673929371505 0.52327 0.00769 0.53096 -0.48754 0.01977 -0.46777 -0.44497 -0.01297 -0.45794 0.84288 2.14242 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3342,-1.7609,-.4379;-.138,-1.0178,-1.0183;.3957,-1.7434,.2228;-2.2563,.6845,-.5546;-1.8064,-1.1489,.2394;1.8033,1.158,-.0819;.3904,2.145,.0209;-.428,1.8454,-.4368;1.763,-1.5668,1.2727;2.3464,-2.2861,1.0116;.1688,2.1095,.9563;2.1348,-.7706,.8256;-2.633,-.6748,.4889;-3.327,-1.1399,.0112;-1.9408,1.3945,-1.158;-1.7133,.9293,-1.9694;2.6274,.6192,-.0628;3.2191,1.106,.5191; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.1011939531 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 3.341e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3342,-1.7609,-.4379;-.138,-1.0178,-1.0183;.3957,-1.7434,.2228;-2.2563,.6845,-.5546;-1.8064,-1.1489,.2394;1.8033,1.158,-.0819;.3904,2.145,.0209;-.428,1.8454,-.4368;1.763,-1.5668,1.2727;2.3464,-2.2861,1.0116;.1688,2.1095,.9563;2.1348,-.7706,.8256;-2.633,-.6748,.4889;-3.327,-1.1399,.0112;-1.9408,1.3945,-1.158;-1.7133,.9293,-1.9694;2.6274,.6192,-.0628;3.2191,1.106,.5191; 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 1335 GEPOL Volume 714.2737 GEPOL Surface-area 605.3350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71209606 284.10119395 -741.81329001 -1196.37950629 454.56621628 -0.06216065 -912.59927634 454.88718028 2.00621015 30.000005376372 30.000005376372 60.000010752745 -30.071828063991 -2.676533855889 -32.748361919879 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.0929 -530.0356 -530.0256 -530.0223 -530.0172 -530.0137 -30.4242 -30.2059 -30.1699 -29.7535 -29.7316 -29.5175 -15.9737 -15.9286 -15.8369 -15.8030 -15.7103 -15.6451 -13.0307 -12.7867 -12.5953 -12.1358 -11.9076 -11.6435 -10.0280 -10.0160 -9.9808 -9.9269 -9.8895 -9.8178 2.9060 4.1967 4.7592 5.0797 5.4441 6.0588 7.9286 8.0574 8.3904 9.1770 9.6074 10.0790 22.1081 22.7642 22.9570 23.4628 24.0247 24.4976 25.4127 25.5071 25.6910 26.0961 26.6542 26.9960 27.4185 27.9434 28.0450 28.3574 28.9461 29.5998 31.2451 31.6750 31.8014 32.0573 32.5655 32.8404 33.3854 33.7913 34.0596 35.5196 36.2311 39.4063 46.0533 47.9683 48.1320 48.1912 48.2811 48.4171 48.4833 48.6613 48.7216 48.7514 48.8438 48.8703 48.9535 48.9937 49.3246 49.3779 49.5145 49.6282 51.1179 52.3290 53.1735 53.8572 54.3162 54.7652 67.8693 68.2851 68.5159 68.8881 69.2675 69.3450 74.3606 74.5897 74.6913 75.1000 75.2335 75.8729 686.4456 690.4391 690.7111 694.8487 695.4586 696.1299 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918570 0.452231 0.458748 0.455934 0.459510 0.463297 -0.919181 0.460843 -0.917657 0.457834 0.457278 0.459076 -0.915507 0.457427 -0.912170 0.459459 -0.916988 0.458438 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9186 0.5478 0.5413 0.5441 0.5405 0.5367 8.9192 0.5392 8.9177 0.5422 0.5427 0.5409 8.9155 0.5426 8.9122 0.5405 8.9170 0.5416 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 1.0000 -0.9186 0.4522 0.4587 0.4559 0.4595 0.4633 -0.9192 0.4608 -0.9177 0.4578 0.4573 0.4591 -0.9155 0.4574 -0.9122 0.4595 -0.9170 0.4584 1.6204 0.7849 0.8187 0.8212 0.8150 0.8118 1.6199 0.8162 1.6239 0.7746 0.7747 0.8167 1.6269 0.7751 1.6323 0.7735 1.6257 0.7738 1.6204 0.7849 0.8187 0.8212 0.8150 0.8118 1.6199 0.8162 1.6239 0.7746 0.7747 0.8167 1.6269 0.7751 1.6323 0.7735 1.6257 0.7738 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7720 0.6558 0.1565 0.1647 0.1616 0.6585 0.6578 0.1557 0.6561 0.6557 0.7752 0.1604 0.7759 0.6523 0.1626 0.7764 0.7736 0.7752 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005426081 -457.673950050754 0.54414 0.01007 0.55420 -0.48821 0.01706 -0.47115 -0.43509 -0.01168 -0.44677 0.85366 2.16982 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3336,-1.7654,-.4401;-.1399,-1.0222,-1.0208;.3943,-1.7426,.2228;-2.2562,.6842,-.5552;-1.8078,-1.1533,.2372;1.8013,1.1612,-.0804;.3916,2.1469,.0204;-.4261,1.8438,-.4361;1.7642,-1.5656,1.2736;2.3454,-2.2866,1.0126;.1703,2.1128,.9559;2.1359,-.7719,.8223;-2.6311,-.675,.4893;-3.3296,-1.137,.0151;-1.9384,1.3942,-1.1571;-1.7111,.9303,-1.9691;2.6251,.6214,-.0618;3.2178,1.1068,.5203; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.0786284322 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 3.336e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3336,-1.7654,-.4401;-.1399,-1.0222,-1.0208;.3943,-1.7426,.2228;-2.2562,.6842,-.5552;-1.8078,-1.1533,.2372;1.8013,1.1612,-.0804;.3916,2.1469,.0204;-.4261,1.8438,-.4361;1.7642,-1.5656,1.2736;2.3454,-2.2866,1.0126;.1703,2.1128,.9559;2.1359,-.7719,.8223;-2.6311,-.675,.4893;-3.3296,-1.137,.0151;-1.9384,1.3942,-1.1571;-1.7111,.9303,-1.9691;2.6251,.6214,-.0618;3.2178,1.1068,.5203; 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 1337 GEPOL Volume 714.2674 GEPOL Surface-area 605.3671 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71210389 284.07862843 -741.79073232 -1196.33792939 454.54719707 -0.06219368 -912.60208788 454.88998399 2.00620396 30.000006052387 30.000006052387 60.000012104774 -30.072030064505 -2.676547289802 -32.748577354308 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.0985 -530.0308 -530.0303 -530.0281 -530.0201 -530.0111 -30.4259 -30.2061 -30.1727 -29.7540 -29.7344 -29.5190 -15.9734 -15.9290 -15.8375 -15.8069 -15.7111 -15.6502 -13.0310 -12.7839 -12.5958 -12.1342 -11.9128 -11.6436 -10.0289 -10.0202 -9.9818 -9.9270 -9.8896 -9.8176 2.9069 4.1977 4.7568 5.0765 5.4447 6.0594 7.9278 8.0609 8.3921 9.1799 9.6006 10.0859 22.1085 22.7681 22.9618 23.4656 24.0285 24.5029 25.4149 25.5007 25.6905 26.1004 26.6609 26.9980 27.4144 27.9447 28.0452 28.3505 28.9406 29.5856 31.2401 31.6734 31.8046 32.0614 32.5655 32.8422 33.3829 33.7897 34.0596 35.5012 36.2206 39.3949 46.0549 47.9706 48.1282 48.1935 48.2856 48.4119 48.4839 48.6594 48.7232 48.7497 48.8432 48.8700 48.9505 48.9920 49.3215 49.3800 49.5128 49.6241 51.1217 52.3270 53.1689 53.8605 54.3164 54.7526 67.8628 68.2966 68.5230 68.9021 69.2760 69.3634 74.3707 74.5915 74.6655 75.1115 75.1881 75.9095 686.4457 690.4438 690.7059 694.8504 695.4544 696.1332 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918516 0.452273 0.458744 0.456012 0.459540 0.463334 -0.919076 0.460948 -0.917834 0.457749 0.457317 0.459107 -0.915491 0.457458 -0.912194 0.459489 -0.917240 0.458380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9185 0.5477 0.5413 0.5440 0.5405 0.5367 8.9191 0.5391 8.9178 0.5423 0.5427 0.5409 8.9155 0.5425 8.9122 0.5405 8.9172 0.5416 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 1.0000 -0.9185 0.4523 0.4587 0.4560 0.4595 0.4633 -0.9191 0.4609 -0.9178 0.4577 0.4573 0.4591 -0.9155 0.4575 -0.9122 0.4595 -0.9172 0.4584 1.6205 0.7848 0.8187 0.8212 0.8149 0.8118 1.6202 0.8161 1.6235 0.7747 0.7747 0.8167 1.6269 0.7751 1.6323 0.7735 1.6253 0.7739 1.6205 0.7848 0.8187 0.8212 0.8149 0.8118 1.6202 0.8161 1.6235 0.7747 0.7747 0.8167 1.6269 0.7751 1.6323 0.7735 1.6253 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.6561 0.1564 0.1644 0.1616 0.6585 0.6579 0.1562 0.6556 0.6555 0.7751 0.1605 0.7760 0.6522 0.1627 0.7764 0.7735 0.7752 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005423462 -457.673967553833 0.53141 0.00630 0.53771 -0.48901 0.01819 -0.47082 -0.43614 -0.01241 -0.44855 0.84380 2.14477 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3336,-1.7654,-.4401;-.1399,-1.0222,-1.0208;.3943,-1.7426,.2228;-2.2562,.6842,-.5552;-1.8078,-1.1533,.2372;1.8013,1.1612,-.0804;.3916,2.1469,.0204;-.4261,1.8438,-.4361;1.7642,-1.5656,1.2736;2.3454,-2.2866,1.0126;.1703,2.1128,.9559;2.1359,-.7719,.8223;-2.6311,-.675,.4893;-3.3296,-1.137,.0151;-1.9384,1.3942,-1.1571;-1.7111,.9303,-1.9691;2.6251,.6214,-.0618;3.2178,1.1068,.5203; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.0786284322 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 3.336e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.3336,-1.7654,-.4401;-.1399,-1.0222,-1.0208;.3943,-1.7426,.2228;-2.2562,.6842,-.5552;-1.8078,-1.1533,.2372;1.8013,1.1612,-.0804;.3916,2.1469,.0204;-.4261,1.8438,-.4361;1.7642,-1.5656,1.2736;2.3454,-2.2866,1.0126;.1703,2.1128,.9559;2.1359,-.7719,.8223;-2.6311,-.675,.4893;-3.3296,-1.137,.0151;-1.9384,1.3942,-1.1571;-1.7111,.9303,-1.9691;2.6251,.6214,-.0618;3.2178,1.1068,.5203; 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 1337 GEPOL Volume 714.2674 GEPOL Surface-area 605.3671 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -457.71207622 284.07862843 -741.79070465 -1196.33746287 454.54675821 -0.06218213 -912.60156927 454.88949305 2.00620499 30.000006051352 30.000006051352 60.000012102704 -30.072108513748 -2.676551407106 -32.748659920853 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.0888 -530.0329 -530.0282 -530.0259 -530.0192 -530.0123 -30.4250 -30.2051 -30.1723 -29.7530 -29.7339 -29.5184 -15.9727 -15.9287 -15.8372 -15.8057 -15.7111 -15.6492 -13.0307 -12.7836 -12.5948 -12.1332 -11.9124 -11.6434 -10.0285 -10.0194 -9.9795 -9.9266 -9.8892 -9.8173 2.9074 4.1980 4.7571 5.0772 5.4448 6.0603 7.9282 8.0613 8.3923 9.1804 9.6004 10.0859 22.1087 22.7685 22.9622 23.4662 24.0289 24.5030 25.4154 25.5007 25.6913 26.1005 26.6616 26.9987 27.4147 27.9452 28.0456 28.3509 28.9407 29.5862 31.2413 31.6744 31.8045 32.0618 32.5662 32.8428 33.3831 33.7906 34.0602 35.5017 36.2214 39.3955 46.0555 47.9720 48.1287 48.1938 48.2857 48.4122 48.4843 48.6603 48.7239 48.7507 48.8435 48.8703 48.9509 48.9924 49.3217 49.3811 49.5131 49.6246 51.1222 52.3274 53.1693 53.8608 54.3172 54.7531 67.8636 68.2969 68.5239 68.9023 69.2766 69.3635 74.3708 74.5925 74.6667 75.1117 75.1884 75.9094 686.4475 690.4464 690.7065 694.8523 695.4557 696.1349 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918417 0.452300 0.458648 0.456025 0.459453 0.463370 -0.919083 0.460979 -0.917831 0.457729 0.457340 0.459109 -0.915468 0.457508 -0.912151 0.459478 -0.917347 0.458359 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9184 0.5477 0.5414 0.5440 0.5405 0.5366 8.9191 0.5390 8.9178 0.5423 0.5427 0.5409 8.9155 0.5425 8.9122 0.5405 8.9173 0.5416 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 1.0000 -0.9184 0.4523 0.4586 0.4560 0.4595 0.4634 -0.9191 0.4610 -0.9178 0.4577 0.4573 0.4591 -0.9155 0.4575 -0.9122 0.4595 -0.9173 0.4584 1.6206 0.7848 0.8188 0.8212 0.8150 0.8118 1.6202 0.8160 1.6235 0.7747 0.7746 0.8167 1.6269 0.7750 1.6323 0.7735 1.6252 0.7739 1.6206 0.7848 0.8188 0.8212 0.8150 0.8118 1.6202 0.8160 1.6235 0.7747 0.7746 0.8167 1.6269 0.7750 1.6323 0.7735 1.6252 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.6562 0.1564 0.1644 0.1616 0.6585 0.6580 0.1564 0.6554 0.6554 0.7751 0.1606 0.7760 0.6522 0.1627 0.7764 0.7735 0.7752 0 1 0 2 0 4 2 8 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 11 16 12 13 14 15 16 17 -0.005423462 -457.673939889361 0.53141 0.00527 0.53668 -0.48901 0.01856 -0.47045 -0.43614 -0.01274 -0.44887 0.84312 2.14303