Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0156,-.4674,.1002;.1745,-1.0827,1.1452;-1.8463,-.7695,.4803;-1.4706,.3097,-1.3044;-.5081,-1.6843,-.9126;1.2323,1.6362,1.1402;-.4933,1.8701,1.0274;-.7367,.9477,.6828;.9361,-1.3927,1.6986;1.4824,-.608,1.7774;-.5916,2.4412,.2602;2.3512,.9269,.377;-.1709,-2.4226,-1.4843;.7001,-2.6079,-1.1258;-1.7051,.7635,-2.1554;-1.1497,.3282,-2.8065;2.1923,1.4234,1.1877; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 277.6813896995 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.811e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0156,-.4674,.1002;.1745,-1.0827,1.1452;-1.8463,-.7695,.4803;-1.4706,.3097,-1.3044;-.5081,-1.6843,-.9126;1.2323,1.6362,1.1402;-.4933,1.8701,1.0274;-.7367,.9477,.6828;.9361,-1.3927,1.6986;1.4824,-.608,1.7774;-.5916,2.4412,.2602;2.3512,.9269,.377;-.1709,-2.4226,-1.4843;.7001,-2.6079,-1.1258;-1.7051,.7635,-2.1554;-1.1497,.3282,-2.8065;2.1923,1.4234,1.1877; 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 1282 GEPOL Volume 698.5621 GEPOL Surface-area 594.2968 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21820631 277.68138970 -734.89959601 -1194.26424409 459.36464808 -0.12947507 -911.71059319 454.49238688 2.00599750 29.999970373573 29.999970373573 59.999940747146 -30.034109178259 -2.678124977663 -32.712234155922 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6042 -529.5190 -529.1670 -529.1485 -529.1180 -528.5032 -29.7502 -29.3264 -29.2181 -29.1254 -29.0824 -27.2939 -15.4367 -15.3498 -15.1679 -15.0708 -14.8402 -12.7188 -12.2218 -11.8511 -11.8069 -11.4980 -11.0497 -9.6110 -9.4922 -9.3437 -9.3309 -9.2703 -8.3783 -8.3467 3.4096 4.6970 5.0776 5.6349 5.8146 6.7514 8.7257 8.8035 9.9359 10.1085 10.7086 23.2498 23.4484 23.6617 23.8235 23.8905 25.0136 25.9364 25.9647 26.3007 26.8117 26.8422 27.1659 27.3161 27.5686 28.1717 28.8222 29.2413 29.7928 30.5647 31.8191 32.4794 33.2231 33.5944 34.3913 34.7008 35.0007 37.0826 37.6020 39.7422 46.7761 48.4299 48.6408 48.7294 48.8183 49.0805 49.2321 49.3160 49.4773 49.5702 49.6310 49.8886 50.0118 50.2196 50.3477 50.4624 50.5129 50.6169 51.1203 51.6074 53.0187 53.9996 54.3862 54.9074 58.3662 68.6055 69.6807 69.9009 70.2556 70.3438 71.6878 75.0001 75.4852 76.5831 77.3411 78.4624 686.4799 691.4438 693.7523 693.9543 695.2381 698.1606 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954649 0.429745 0.414271 0.435501 0.436158 0.444836 -0.943237 0.449875 -0.984978 0.416594 0.443193 0.442973 -0.977602 0.431053 -0.976980 0.432720 -0.939473 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9546 0.5703 0.5857 0.5645 0.5638 0.5552 8.9432 0.5501 8.9850 0.5834 0.5568 0.5570 8.9776 0.5689 8.9770 0.5673 8.9395 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9546 0.4297 0.4143 0.4355 0.4362 0.4448 -0.9432 0.4499 -0.9850 0.4166 0.4432 0.4430 -0.9776 0.4311 -0.9770 0.4327 -0.9395 1.6609 0.8549 0.8053 0.8499 0.8494 0.8346 1.5801 0.8314 1.4708 0.8403 0.7890 0.7896 1.4772 0.8012 1.4775 0.7984 1.5595 1.6609 0.8549 0.8053 0.8499 0.8494 0.8346 1.5801 0.8314 1.4708 0.8403 0.7890 0.7896 1.4772 0.8012 1.4775 0.7984 1.5595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1854 0.7976 0.1921 0.1893 0.2291 0.6601 0.6477 0.6490 0.1656 0.6695 0.5886 0.7844 0.7660 0.7869 0.7982 0.7986 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 16 12 13 14 15 -0.005449205 -457.181756215057 0.09064 0.32813 0.41876 0.21101 0.39929 0.61029 -0.81702 0.07544 -0.74159 1.04775 2.66316 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0151,-.4649,.1017;.19,-1.1045,1.1166;-1.8462,-.7649,.4826;-1.4721,.3072,-1.305;-.5229,-1.7016,-.8964;1.2306,1.6285,1.1482;-.4924,1.8733,1.0255;-.7351,.95,.6829;.9246,-1.3808,1.7241;1.4859,-.5975,1.7559;-.5899,2.4426,.2566;2.3567,.946,.3713;-.1644,-2.4098,-1.4943;.6977,-2.6072,-1.1198;-1.7044,.7631,-2.1555;-1.1494,.3274,-2.8067;2.1874,1.4049,1.2003; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 277.7813977327 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.800e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0151,-.4649,.1017;.19,-1.1045,1.1166;-1.8462,-.7649,.4826;-1.4721,.3072,-1.305;-.5229,-1.7016,-.8964;1.2306,1.6285,1.1482;-.4924,1.8733,1.0255;-.7351,.95,.6829;.9246,-1.3808,1.7241;1.4859,-.5975,1.7559;-.5899,2.4426,.2566;2.3567,.946,.3713;-.1644,-2.4098,-1.4943;.6977,-2.6072,-1.1198;-1.7044,.7631,-2.1555;-1.1494,.3274,-2.8067;2.1874,1.4049,1.2003; 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 1284 GEPOL Volume 697.9092 GEPOL Surface-area 592.5115 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21853579 277.78139773 -734.99993352 -1194.47991212 459.47997860 -0.12984108 -911.69772249 454.47918671 2.00602745 29.999967321541 29.999967321541 59.999934643082 -30.032426566118 -2.678156879905 -32.710583446023 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6493 -529.5116 -529.1624 -529.1506 -529.0811 -528.5090 -29.7686 -29.3329 -29.2075 -29.1164 -29.0386 -27.2938 -15.4633 -15.3542 -15.1491 -15.0483 -14.8098 -12.7201 -12.2297 -11.8502 -11.8127 -11.4908 -11.0492 -9.6262 -9.4927 -9.3407 -9.3143 -9.2599 -8.3647 -8.3560 3.4132 4.6970 5.0710 5.6325 5.8172 6.7974 8.7265 8.7923 9.9797 10.0624 10.7041 23.2067 23.4594 23.6550 23.8184 23.8989 25.0092 25.9276 25.9772 26.2888 26.7974 26.8620 27.2121 27.3009 27.5792 28.2174 28.8369 29.2841 29.7560 30.5691 31.8243 32.4708 33.2293 33.6074 34.3403 34.7005 35.0289 37.0520 37.6882 39.8876 46.7811 48.4203 48.6544 48.7385 48.8243 49.0858 49.2135 49.3174 49.4793 49.6072 49.6283 49.9084 50.0132 50.2052 50.3530 50.4584 50.5019 50.6674 51.1231 51.6006 53.0752 53.9791 54.4211 54.9351 58.4080 68.5688 69.6244 69.8806 70.2310 70.2996 71.6969 75.0174 75.4382 76.5363 77.2846 78.4664 686.4743 691.4969 693.6234 694.1268 695.1735 698.1680 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954788 0.429183 0.414301 0.435041 0.436449 0.445481 -0.943014 0.449447 -0.986657 0.415671 0.443105 0.444026 -0.977074 0.431342 -0.977026 0.432543 -0.938032 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9548 0.5708 0.5857 0.5650 0.5636 0.5545 8.9430 0.5506 8.9867 0.5843 0.5569 0.5560 8.9771 0.5687 8.9770 0.5675 8.9380 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9548 0.4292 0.4143 0.4350 0.4364 0.4455 -0.9430 0.4494 -0.9867 0.4157 0.4431 0.4440 -0.9771 0.4313 -0.9770 0.4325 -0.9380 1.6607 0.8554 0.8052 0.8504 0.8488 0.8341 1.5803 0.8320 1.4690 0.8426 0.7891 0.7884 1.4781 0.8007 1.4772 0.7987 1.5639 1.6607 0.8554 0.8052 0.8504 0.8488 0.8341 1.5803 0.8320 1.4690 0.8426 0.7891 0.7884 1.4781 0.8007 1.4772 0.7987 1.5639 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1839 0.7976 0.1930 0.1889 0.2296 0.6610 0.6476 0.6489 0.1658 0.6684 0.5886 0.7845 0.7630 0.7863 0.7981 0.7987 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 16 12 13 14 15 -0.005451906 -457.181860856892 0.10905 0.33353 0.44258 0.18382 0.40656 0.59039 -0.88266 0.07452 -0.80813 1.09431 2.78151 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0184,-.4667,.1015;.1859,-1.093,1.1251;-1.8489,-.7671,.4833;-1.4726,.3074,-1.3047;-.5137,-1.6908,-.9034;1.2293,1.6217,1.1543;-.4918,1.8726,1.0233;-.7362,.9496,.6809;.9291,-1.3812,1.7108;1.4881,-.5964,1.7552;-.5878,2.4421,.2542;2.3623,.9606,.367;-.1715,-2.4187,-1.4846;.6966,-2.6096,-1.1214;-1.7054,.7616,-2.1561;-1.1489,.3263,-2.8064;2.1849,1.3936,1.2089; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 277.9372993201 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.808e-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 0.014 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0184,-.4667,.1015;.1859,-1.093,1.1251;-1.8489,-.7671,.4833;-1.4726,.3074,-1.3047;-.5137,-1.6908,-.9034;1.2293,1.6217,1.1543;-.4918,1.8726,1.0233;-.7362,.9496,.6809;.9291,-1.3812,1.7108;1.4881,-.5964,1.7552;-.5878,2.4421,.2542;2.3623,.9606,.367;-.1715,-2.4187,-1.4846;.6966,-2.6096,-1.1214;-1.7054,.7616,-2.1561;-1.1489,.3263,-2.8064;2.1849,1.3936,1.2089; 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 1282 GEPOL Volume 697.5350 GEPOL Surface-area 592.1865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21873573 277.93729932 -735.15603505 -1194.80815127 459.65211622 -0.12990682 -911.70546904 454.48673330 2.00601118 29.999972694427 29.999972694427 59.999945388853 -30.033508363878 -2.678327346463 -32.711835710341 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6419 -529.5144 -529.1632 -529.1458 -529.0784 -528.5006 -29.7676 -29.3325 -29.2122 -29.1189 -29.0488 -27.2883 -15.4673 -15.3508 -15.1545 -15.0615 -14.8183 -12.7197 -12.2224 -11.8475 -11.8161 -11.4946 -11.0464 -9.6211 -9.4931 -9.3410 -9.3204 -9.2554 -8.3663 -8.3475 3.4255 4.7017 5.0810 5.6325 5.8180 6.7909 8.7376 8.8142 10.0144 10.0942 10.7035 23.2129 23.4712 23.6671 23.8176 23.9060 25.0016 25.9334 25.9626 26.2895 26.8181 26.8503 27.1973 27.3093 27.5762 28.2478 28.8428 29.2655 29.8030 30.5737 31.8423 32.4959 33.2397 33.5917 34.3874 34.7099 35.0332 37.0741 37.6140 39.8836 46.7833 48.4200 48.6480 48.7308 48.8274 49.0842 49.2115 49.3212 49.4836 49.6021 49.6275 49.8997 50.0329 50.2116 50.3470 50.4632 50.5084 50.6335 51.1165 51.6090 53.0937 54.0075 54.4603 54.9743 58.4446 68.6015 69.6609 69.8988 70.2461 70.3265 71.6845 75.0201 75.5179 76.6267 77.3980 78.4440 686.4751 691.4890 693.7310 694.1589 695.1903 698.1930 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954915 0.429215 0.414112 0.435247 0.436464 0.445612 -0.943099 0.449613 -0.987673 0.416033 0.443154 0.444041 -0.977442 0.431180 -0.977088 0.432612 -0.937067 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9549 0.5708 0.5859 0.5648 0.5635 0.5544 8.9431 0.5504 8.9877 0.5840 0.5568 0.5560 8.9774 0.5688 8.9771 0.5674 8.9371 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9549 0.4292 0.4141 0.4352 0.4365 0.4456 -0.9431 0.4496 -0.9877 0.4160 0.4432 0.4440 -0.9774 0.4312 -0.9771 0.4326 -0.9371 1.6602 0.8558 0.8054 0.8502 0.8492 0.8339 1.5802 0.8317 1.4680 0.8429 0.7891 0.7883 1.4775 0.8010 1.4772 0.7985 1.5661 1.6602 0.8558 0.8054 0.8502 0.8492 0.8339 1.5802 0.8317 1.4680 0.8429 0.7891 0.7883 1.4775 0.8010 1.4772 0.7985 1.5661 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1839 0.7977 0.1928 0.1891 0.2294 0.6616 0.6474 0.6488 0.1658 0.6681 0.5885 0.7844 0.7615 0.7866 0.7982 0.7987 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 16 12 13 14 15 -0.005454342 -457.181955414893 0.12982 0.33706 0.46688 0.24246 0.41093 0.65339 -0.88730 0.07601 -0.81129 1.14153 2.90153 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0212,-.4677,.0998;.1837,-1.0877,1.1298;-1.8509,-.767,.4841;-1.4748,.306,-1.3054;-.5189,-1.6955,-.9007;1.2281,1.6134,1.1622;-.4906,1.8716,1.0208;-.7368,.9491,.6784;.9338,-1.3779,1.7038;1.4909,-.5913,1.7461;-.5837,2.4411,.2513;2.3707,.9777,.3659;-.1707,-2.4167,-1.4873;.6936,-2.6118,-1.1172;-1.706,.7608,-2.157;-1.149,.3252,-2.8066;2.1829,1.3827,1.22; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.0571564226 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.805e-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 0.040 sec Total time needed 0.046 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0212,-.4677,.0998;.1837,-1.0877,1.1298;-1.8509,-.767,.4841;-1.4748,.306,-1.3054;-.5189,-1.6955,-.9007;1.2281,1.6134,1.1622;-.4906,1.8716,1.0208;-.7368,.9491,.6784;.9338,-1.3779,1.7038;1.4909,-.5913,1.7461;-.5837,2.4411,.2513;2.3707,.9777,.3659;-.1707,-2.4167,-1.4873;.6936,-2.6118,-1.1172;-1.706,.7608,-2.157;-1.149,.3252,-2.8066;2.1829,1.3827,1.22; 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 1280 GEPOL Volume 697.1642 GEPOL Surface-area 591.5273 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21891577 278.05715642 -735.27607219 -1195.06751513 459.79144294 -0.12990922 -911.70671596 454.48780019 2.00600922 29.999971313280 29.999971313280 59.999942626559 -30.033582869609 -2.678431721084 -32.712014590693 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6481 -529.5166 -529.1608 -529.1480 -529.0758 -528.4981 -29.7705 -29.3319 -29.2123 -29.1164 -29.0471 -27.2863 -15.4743 -15.3485 -15.1532 -15.0578 -14.8157 -12.7184 -12.2201 -11.8484 -11.8206 -11.4985 -11.0462 -9.6216 -9.4950 -9.3393 -9.3166 -9.2531 -8.3658 -8.3462 3.4345 4.7015 5.0882 5.6288 5.8197 6.8079 8.7419 8.8238 10.0062 10.1031 10.7084 23.2060 23.4780 23.6756 23.8243 23.9206 24.9720 25.9336 25.9570 26.2902 26.8032 26.8457 27.2075 27.3032 27.5785 28.2929 28.8553 29.2720 29.8341 30.5871 31.8421 32.5124 33.2431 33.5919 34.3765 34.7115 35.0351 37.0758 37.6363 39.9343 46.7831 48.4209 48.6517 48.7283 48.8264 49.0815 49.2059 49.3235 49.4839 49.6075 49.6273 49.9060 50.0434 50.2198 50.3529 50.4653 50.5076 50.6256 51.1282 51.6147 53.1086 54.0122 54.4685 55.0103 58.4206 68.6060 69.6575 69.9003 70.2446 70.3184 71.7087 75.0169 75.5266 76.6593 77.3737 78.4339 686.4732 691.5058 693.7153 694.1995 695.1971 698.1971 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954837 0.428968 0.414041 0.435198 0.436302 0.445909 -0.943057 0.449699 -0.988723 0.416277 0.443198 0.444312 -0.977594 0.431055 -0.977213 0.432519 -0.936056 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9548 0.5710 0.5860 0.5648 0.5637 0.5541 8.9431 0.5503 8.9887 0.5837 0.5568 0.5557 8.9776 0.5689 8.9772 0.5675 8.9361 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9548 0.4290 0.4140 0.4352 0.4363 0.4459 -0.9431 0.4497 -0.9887 0.4163 0.4432 0.4443 -0.9776 0.4311 -0.9772 0.4325 -0.9361 1.6603 0.8561 0.8054 0.8502 0.8493 0.8335 1.5802 0.8316 1.4672 0.8435 0.7891 0.7880 1.4772 0.8011 1.4770 0.7986 1.5687 1.6603 0.8561 0.8054 0.8502 0.8493 0.8335 1.5802 0.8316 1.4672 0.8435 0.7891 0.7880 1.4772 0.8011 1.4770 0.7986 1.5687 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1835 0.7978 0.1932 0.1896 0.2292 0.6625 0.6472 0.6486 0.1659 0.6674 0.5885 0.7844 0.7594 0.7865 0.7982 0.7987 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 16 12 13 14 15 -0.005455699 -457.181990955648 0.12710 0.34238 0.46948 0.26249 0.41655 0.67904 -0.87855 0.07897 -0.79958 1.14928 2.92124 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.032,-.4697,.0963;.1838,-1.0864,1.1295;-1.8595,-.7674,.4865;-1.4819,.3026,-1.307;-.5234,-1.6943,-.9014;1.2251,1.5932,1.1831;-.4873,1.8686,1.0144;-.7392,.9473,.6732;.9451,-1.3649,1.6936;1.4981,-.5723,1.7113;-.5703,2.4371,.2429;2.3957,1.0242,.3697;-.1781,-2.4222,-1.4817;.6852,-2.6178,-1.1092;-1.7088,.7577,-2.16;-1.1489,.3216,-2.8068;2.1775,1.3545,1.2535; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.2752269120 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.809e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.032,-.4697,.0963;.1838,-1.0864,1.1295;-1.8595,-.7674,.4865;-1.4819,.3026,-1.307;-.5234,-1.6943,-.9014;1.2251,1.5932,1.1831;-.4873,1.8686,1.0144;-.7392,.9473,.6732;.9451,-1.3649,1.6936;1.4981,-.5723,1.7113;-.5703,2.4371,.2429;2.3957,1.0242,.3697;-.1781,-2.4222,-1.4817;.6852,-2.6178,-1.1092;-1.7088,.7577,-2.16;-1.1489,.3216,-2.8068;2.1775,1.3545,1.2535; 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 1275 GEPOL Volume 696.4110 GEPOL Surface-area 589.6796 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21939304 278.27522691 -735.49461995 -1195.54393352 460.04931357 -0.13040335 -911.69528376 454.47589073 2.00603663 29.999972680206 29.999972680206 59.999945360412 -30.032122652664 -2.678622129971 -32.710744782635 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6734 -529.5249 -529.1538 -529.1418 -529.0602 -528.4879 -29.7717 -29.3276 -29.2092 -29.1088 -29.0210 -27.2770 -15.4781 -15.3392 -15.1433 -15.0479 -14.7970 -12.7203 -12.2176 -11.8564 -11.8241 -11.4986 -11.0411 -9.6218 -9.5009 -9.3342 -9.3111 -9.2377 -8.3591 -8.3379 3.4519 4.6831 5.1036 5.6173 5.8213 6.8773 8.7584 8.8321 10.0168 10.1167 10.7091 23.1536 23.5095 23.6824 23.8264 23.9438 24.9359 25.9022 25.9534 26.2888 26.7813 26.8462 27.2241 27.3003 27.6108 28.4216 28.9167 29.2745 29.9105 30.6063 31.8165 32.5529 33.2546 33.5787 34.3989 34.7209 35.0524 37.0183 37.6002 40.1205 46.7797 48.4227 48.6484 48.7182 48.8218 49.0792 49.1974 49.3285 49.4977 49.6220 49.6297 49.8999 50.0540 50.2301 50.3550 50.4710 50.5164 50.6248 51.2059 51.6348 53.1932 54.0212 54.5000 55.1269 58.4404 68.5330 69.6370 69.9306 70.2409 70.3174 71.7173 74.9450 75.4955 76.6687 77.3938 78.4160 686.4644 691.5382 693.7583 694.3155 695.1651 698.2048 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954858 0.427819 0.413761 0.435221 0.436278 0.446785 -0.943027 0.449728 -0.991875 0.416780 0.443334 0.445070 -0.977934 0.430814 -0.977567 0.432356 -0.932685 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9549 0.5722 0.5862 0.5648 0.5637 0.5532 8.9430 0.5503 8.9919 0.5832 0.5567 0.5549 8.9779 0.5692 8.9776 0.5676 8.9327 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9549 0.4278 0.4138 0.4352 0.4363 0.4468 -0.9430 0.4497 -0.9919 0.4168 0.4433 0.4451 -0.9779 0.4308 -0.9776 0.4324 -0.9327 1.6600 0.8570 0.8057 0.8503 0.8494 0.8324 1.5802 0.8317 1.4645 0.8457 0.7890 0.7871 1.4767 0.8015 1.4765 0.7987 1.5771 1.6600 0.8570 0.8057 0.8503 0.8494 0.8324 1.5802 0.8317 1.4645 0.8457 0.7890 0.7871 1.4767 0.8015 1.4765 0.7987 1.5771 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1815 0.7980 0.1940 0.1901 0.2294 0.6655 0.6464 0.6481 0.1662 0.6654 0.5884 0.7843 0.7527 0.7864 0.7983 0.7989 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 16 12 13 14 15 -0.005458670 -457.182033724245 0.15502 0.35846 0.51348 0.33101 0.43301 0.76402 -0.91696 0.08859 -0.82838 1.23839 3.14772 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0423,-.4716,.0925;.1844,-1.0868,1.1276;-1.868,-.7679,.4872;-1.489,.3,-1.3089;-.5307,-1.6958,-.9012;1.2251,1.5851,1.1998;-.4837,1.8639,1.0102;-.7408,.944,.6695;.9571,-1.3581,1.68;1.5027,-.5597,1.6848;-.5576,2.4317,.2372;2.4095,1.0427,.3907;-.1831,-2.4253,-1.479;.6776,-2.6222,-1.1012;-1.7117,.7554,-2.1631;-1.1486,.3194,-2.8073;2.1801,1.3571,1.2689; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.3095274488 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.809e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0423,-.4716,.0925;.1844,-1.0868,1.1276;-1.868,-.7679,.4872;-1.489,.3,-1.3089;-.5307,-1.6958,-.9012;1.2251,1.5851,1.1998;-.4837,1.8639,1.0102;-.7408,.944,.6695;.9571,-1.3581,1.68;1.5027,-.5597,1.6848;-.5576,2.4317,.2372;2.4095,1.0427,.3907;-.1831,-2.4253,-1.479;.6776,-2.6222,-1.1012;-1.7117,.7554,-2.1631;-1.1486,.3194,-2.8073;2.1801,1.3571,1.2689; 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 1274 GEPOL Volume 696.1975 GEPOL Surface-area 588.7709 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21954129 278.30952745 -735.52906874 -1195.59871025 460.06964151 -0.13032753 -911.70536974 454.48582845 2.00601496 29.999974509671 29.999974509671 59.999949019342 -30.033642868037 -2.678821402042 -32.712464270079 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6532 -529.5232 -529.1496 -529.1394 -529.0668 -528.4854 -29.8029 -29.3413 -29.2097 -29.1040 -29.0211 -27.2733 -15.5287 -15.3593 -15.1383 -15.0447 -14.7919 -12.7222 -12.2224 -11.8508 -11.8282 -11.4972 -11.0381 -9.6329 -9.5030 -9.3303 -9.3084 -9.2393 -8.3581 -8.3343 3.4646 4.7004 5.1124 5.6226 5.8273 6.9456 8.7697 8.8416 9.9963 10.1213 10.7169 23.1576 23.5339 23.6817 23.8267 23.9519 24.9320 25.9330 25.9576 26.2944 26.7720 26.8613 27.2282 27.2948 27.5958 28.4569 28.9446 29.2830 29.9483 30.6376 31.8153 32.5761 33.2682 33.6108 34.4134 34.7358 35.0764 36.9561 37.5844 40.2341 46.7850 48.4192 48.6468 48.7112 48.8066 49.0761 49.1667 49.3130 49.5008 49.6227 49.6305 49.9032 50.0395 50.2393 50.3605 50.4692 50.5216 50.6301 51.2667 51.6528 53.2348 54.0256 54.5078 55.1584 58.4326 68.6504 69.6628 69.9337 70.2576 70.3475 71.7256 75.0752 75.4318 76.6538 77.3933 78.4161 686.4727 691.5706 693.7754 694.3114 695.1600 698.1910 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954977 0.427395 0.413639 0.435250 0.436226 0.447197 -0.942907 0.449785 -0.991804 0.416862 0.443359 0.445711 -0.978244 0.430597 -0.977909 0.432224 -0.932404 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9550 0.5726 0.5864 0.5647 0.5638 0.5528 8.9429 0.5502 8.9918 0.5831 0.5566 0.5543 8.9782 0.5694 8.9779 0.5678 8.9324 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9550 0.4274 0.4136 0.4353 0.4362 0.4472 -0.9429 0.4498 -0.9918 0.4169 0.4434 0.4457 -0.9782 0.4306 -0.9779 0.4322 -0.9324 1.6596 0.8571 0.8058 0.8502 0.8494 0.8322 1.5804 0.8316 1.4651 0.8465 0.7890 0.7864 1.4763 0.8018 1.4760 0.7988 1.5786 1.6596 0.8571 0.8058 0.8502 0.8494 0.8322 1.5804 0.8316 1.4651 0.8465 0.7890 0.7864 1.4763 0.8018 1.4760 0.7988 1.5786 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1798 0.7981 0.1947 0.1906 0.2294 0.6674 0.6457 0.6476 0.1664 0.6646 0.5884 0.7843 0.7504 0.1008 0.7856 0.7982 0.7990 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005458607 -457.182079231822 0.15494 0.36682 0.52177 0.33717 0.43671 0.77388 -0.90097 0.09421 -0.80676 1.23369 3.13579 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0512,-.4722,.0901;.1913,-1.087,1.1172;-1.8762,-.7677,.4871;-1.4954,.2975,-1.3108;-.541,-1.7006,-.897;1.2256,1.5911,1.1984;-.4813,1.8603,1.0082;-.7418,.9414,.6677;.9703,-1.3518,1.6634;1.5071,-.5482,1.6658;-.5462,2.4268,.2334;2.4278,1.0681,.4086;-.1879,-2.4274,-1.4757;.6699,-2.6253,-1.092;-1.7149,.7526,-2.1665;-1.1487,.3168,-2.808;2.1736,1.3376,1.2979; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.4892024487 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.813e-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 0.008 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0512,-.4722,.0901;.1913,-1.087,1.1172;-1.8762,-.7677,.4871;-1.4954,.2975,-1.3108;-.541,-1.7006,-.897;1.2256,1.5911,1.1984;-.4813,1.8603,1.0082;-.7418,.9414,.6677;.9703,-1.3518,1.6634;1.5071,-.5482,1.6658;-.5462,2.4268,.2334;2.4278,1.0681,.4086;-.1879,-2.4274,-1.4757;.6699,-2.6253,-1.092;-1.7149,.7526,-2.1665;-1.1487,.3168,-2.808;2.1736,1.3376,1.2979; 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 1273 GEPOL Volume 696.2274 GEPOL Surface-area 587.4354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21988159 278.48920245 -735.70908404 -1195.99674913 460.28766509 -0.13079752 -911.70460151 454.48471992 2.00601816 29.999977333866 29.999977333866 59.999954667733 -30.033255995155 -2.679032943196 -32.712288938351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.7084 -529.5285 -529.1454 -529.1363 -529.0382 -528.4811 -29.8127 -29.3425 -29.2080 -29.0980 -29.0052 -27.2688 -15.4989 -15.3564 -15.1307 -15.0412 -14.7870 -12.7246 -12.2370 -11.8772 -11.8227 -11.4987 -11.0330 -9.6415 -9.5069 -9.3268 -9.3014 -9.2264 -8.3540 -8.3317 3.4782 4.6888 5.1228 5.6160 5.8292 7.0192 8.7707 8.8403 10.0115 10.1238 10.7095 23.0867 23.5404 23.6813 23.8276 23.9661 24.8969 25.9187 25.9480 26.2951 26.7548 26.8654 27.2417 27.3134 27.6500 28.5124 29.0078 29.2846 30.0291 30.6571 31.8461 32.5784 33.2658 33.5973 34.4075 34.7161 35.0910 36.8922 37.5930 40.3274 46.7842 48.4122 48.6357 48.6987 48.8070 49.0787 49.1670 49.3126 49.5085 49.6278 49.6347 49.8922 50.0222 50.2504 50.3663 50.4770 50.5240 50.6381 51.2925 51.6642 53.2738 54.0337 54.5186 55.2080 58.4395 68.7222 69.6354 69.9766 70.3138 70.3236 71.7344 74.8599 75.4189 76.6797 77.3953 78.4536 686.4685 691.5577 693.7704 694.4282 695.1640 698.2052 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955080 0.426642 0.413496 0.435138 0.436205 0.447705 -0.942494 0.449768 -0.994142 0.417731 0.443530 0.446430 -0.978401 0.430392 -0.978181 0.432086 -0.930828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9551 0.5734 0.5865 0.5649 0.5638 0.5523 8.9425 0.5502 8.9941 0.5823 0.5565 0.5536 8.9784 0.5696 8.9782 0.5679 8.9308 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9551 0.4266 0.4135 0.4351 0.4362 0.4477 -0.9425 0.4498 -0.9941 0.4177 0.4435 0.4464 -0.9784 0.4304 -0.9782 0.4321 -0.9308 1.6592 0.8577 0.8060 0.8503 0.8494 0.8310 1.5812 0.8318 1.4632 0.8475 0.7887 0.7855 1.4760 0.8021 1.4756 0.7989 1.5837 1.6592 0.8577 0.8060 0.8503 0.8494 0.8310 1.5812 0.8318 1.4632 0.8475 0.7887 0.7855 1.4760 0.8021 1.4756 0.7989 1.5837 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1779 0.7982 0.1956 0.1910 0.2295 0.6695 0.6452 0.6472 0.1672 0.6631 0.5885 0.7841 0.7456 0.1068 0.7852 0.7981 0.7991 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005460067 -457.182116471798 0.17369 0.37699 0.55068 0.39016 0.44859 0.83875 -0.91983 0.10378 -0.81605 1.29332 3.28736 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0471,-.4707,.0919;.1952,-1.0898,1.1101;-1.8736,-.7665,.4854;-1.4926,.2983,-1.3108;-.5399,-1.7006,-.8961;1.2259,1.5974,1.1978;-.4811,1.8621,1.0094;-.7395,.9422,.6694;.9639,-1.3592,1.6671;1.5055,-.5598,1.681;-.5502,2.428,.2349;2.4188,1.0597,.4045;-.1884,-2.4281,-1.4742;.6716,-2.6233,-1.0945;-1.714,.7532,-2.166;-1.1491,.3175,-2.8086;2.1755,1.3514,1.2866; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.3933737432 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.810e-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 0.037 sec Total time needed 0.042 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0471,-.4707,.0919;.1952,-1.0898,1.1101;-1.8736,-.7665,.4854;-1.4926,.2983,-1.3108;-.5399,-1.7006,-.8961;1.2259,1.5974,1.1978;-.4811,1.8621,1.0094;-.7395,.9422,.6694;.9639,-1.3592,1.6671;1.5055,-.5598,1.681;-.5502,2.428,.2349;2.4188,1.0597,.4045;-.1884,-2.4281,-1.4742;.6716,-2.6233,-1.0945;-1.714,.7532,-2.166;-1.1491,.3175,-2.8086;2.1755,1.3514,1.2866; 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 1271 GEPOL Volume 696.0426 GEPOL Surface-area 588.0514 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21968720 278.39337374 -735.61306095 -1195.78360101 460.17054006 -0.13049822 -911.71334356 454.49365636 2.00599795 29.999973257835 29.999973257835 59.999946515671 -30.034581789522 -2.678992869732 -32.713574659254 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6722 -529.5244 -529.1469 -529.1361 -529.0529 -528.4830 -29.8127 -29.3435 -29.2121 -29.1023 -29.0250 -27.2720 -15.5152 -15.3622 -15.1349 -15.0525 -14.8002 -12.7252 -12.2303 -11.8659 -11.8222 -11.4979 -11.0353 -9.6364 -9.5031 -9.3288 -9.3047 -9.2383 -8.3557 -8.3346 3.4747 4.7006 5.1177 5.6230 5.8320 6.9797 8.7775 8.8470 10.0233 10.1174 10.7164 23.1141 23.5332 23.6793 23.8290 23.9588 24.9204 25.9346 25.9587 26.2964 26.7736 26.8697 27.2344 27.3077 27.6170 28.4814 28.9556 29.2833 29.9866 30.6476 31.8435 32.5665 33.2692 33.6174 34.4131 34.7218 35.0929 36.9133 37.6044 40.2311 46.7914 48.4172 48.6386 48.7020 48.8072 49.0783 49.1664 49.3128 49.4998 49.6250 49.6310 49.8938 50.0345 50.2437 50.3617 50.4689 50.5212 50.6370 51.2554 51.6534 53.2489 54.0313 54.5295 55.1693 58.4654 68.7586 69.6479 69.9684 70.2965 70.3474 71.7221 75.0112 75.4501 76.6829 77.4103 78.4675 686.4780 691.5742 693.7668 694.3730 695.1758 698.2058 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955134 0.427366 0.413572 0.435094 0.436335 0.447389 -0.942707 0.449778 -0.992676 0.417497 0.443440 0.445924 -0.978234 0.430498 -0.978030 0.432143 -0.932254 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9551 0.5726 0.5864 0.5649 0.5637 0.5526 8.9427 0.5502 8.9927 0.5825 0.5566 0.5541 8.9782 0.5695 8.9780 0.5679 8.9323 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9551 0.4274 0.4136 0.4351 0.4363 0.4474 -0.9427 0.4498 -0.9927 0.4175 0.4434 0.4459 -0.9782 0.4305 -0.9780 0.4321 -0.9323 1.6591 0.8573 0.8059 0.8504 0.8493 0.8317 1.5809 0.8317 1.4645 0.8466 0.7888 0.7860 1.4763 0.8020 1.4758 0.7989 1.5799 1.6591 0.8573 0.8059 0.8504 0.8493 0.8317 1.5809 0.8317 1.4645 0.8466 0.7888 0.7860 1.4763 0.8020 1.4758 0.7989 1.5799 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1784 0.7981 0.1953 0.1907 0.2297 0.6684 0.6454 0.6474 0.1671 0.6639 0.5883 0.7842 0.7489 0.1025 0.7856 0.7981 0.7991 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005457920 -457.182129653156 0.17291 0.36965 0.54256 0.36694 0.43895 0.80590 -0.91345 0.09969 -0.81377 1.26730 3.22123 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0471,-.4707,.0919;.1952,-1.0898,1.1101;-1.8736,-.7665,.4854;-1.4926,.2983,-1.3108;-.5399,-1.7006,-.8961;1.2259,1.5974,1.1978;-.4811,1.8621,1.0094;-.7395,.9422,.6694;.9639,-1.3592,1.6671;1.5055,-.5598,1.681;-.5502,2.428,.2349;2.4188,1.0597,.4045;-.1884,-2.4281,-1.4742;.6716,-2.6233,-1.0945;-1.714,.7532,-2.166;-1.1491,.3175,-2.8086;2.1755,1.3514,1.2866; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.3933737432 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.810e-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 0.008 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0471,-.4707,.0919;.1952,-1.0898,1.1101;-1.8736,-.7665,.4854;-1.4926,.2983,-1.3108;-.5399,-1.7006,-.8961;1.2259,1.5974,1.1978;-.4811,1.8621,1.0094;-.7395,.9422,.6694;.9639,-1.3592,1.6671;1.5055,-.5598,1.681;-.5502,2.428,.2349;2.4188,1.0597,.4045;-.1884,-2.4281,-1.4742;.6716,-2.6233,-1.0945;-1.714,.7532,-2.166;-1.1491,.3175,-2.8086;2.1755,1.3514,1.2866; 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 1271 GEPOL Volume 696.0426 GEPOL Surface-area 588.0514 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21972004 278.39337374 -735.61309378 -1195.78543593 460.17234214 -0.13049987 -911.71541620 454.49569617 2.00599351 29.999973257209 29.999973257209 59.999946514418 -30.034641517298 -2.678995191931 -32.713636709229 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6827 -529.5242 -529.1472 -529.1387 -529.0582 -528.4833 -29.8147 -29.3445 -29.2128 -29.1028 -29.0267 -27.2720 -15.5172 -15.3626 -15.1352 -15.0533 -14.8011 -12.7254 -12.2320 -11.8673 -11.8230 -11.4988 -11.0358 -9.6396 -9.5034 -9.3292 -9.3055 -9.2400 -8.3560 -8.3347 3.4744 4.7001 5.1175 5.6229 5.8319 6.9787 8.7770 8.8465 10.0228 10.1172 10.7163 23.1139 23.5328 23.6790 23.8286 23.9585 24.9198 25.9342 25.9576 26.2958 26.7725 26.8687 27.2337 27.3070 27.6155 28.4803 28.9549 29.2830 29.9857 30.6473 31.8420 32.5660 33.2690 33.6162 34.4125 34.7213 35.0921 36.9130 37.6042 40.2300 46.7906 48.4155 48.6380 48.7016 48.8062 49.0778 49.1647 49.3122 49.4991 49.6244 49.6307 49.8928 50.0326 50.2432 50.3614 50.4680 50.5208 50.6366 51.2550 51.6533 53.2486 54.0309 54.5287 55.1674 58.4650 68.7569 69.6473 69.9681 70.2959 70.3469 71.7220 75.0094 75.4493 76.6824 77.4098 78.4676 686.4761 691.5686 693.7655 694.3689 695.1735 698.2050 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955133 0.427397 0.413573 0.435095 0.436346 0.447437 -0.942699 0.449777 -0.992719 0.417528 0.443437 0.445985 -0.978263 0.430516 -0.978032 0.432147 -0.932391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9551 0.5726 0.5864 0.5649 0.5637 0.5526 8.9427 0.5502 8.9927 0.5825 0.5566 0.5540 8.9783 0.5695 8.9780 0.5679 8.9324 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9551 0.4274 0.4136 0.4351 0.4363 0.4474 -0.9427 0.4498 -0.9927 0.4175 0.4434 0.4460 -0.9783 0.4305 -0.9780 0.4321 -0.9324 1.6591 0.8573 0.8059 0.8504 0.8493 0.8317 1.5809 0.8317 1.4645 0.8466 0.7888 0.7860 1.4763 0.8020 1.4758 0.7989 1.5797 1.6591 0.8573 0.8059 0.8504 0.8493 0.8317 1.5809 0.8317 1.4645 0.8466 0.7888 0.7860 1.4763 0.8020 1.4758 0.7989 1.5797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1784 0.7981 0.1953 0.1907 0.2297 0.6683 0.6454 0.6474 0.1671 0.6639 0.5883 0.7842 0.7489 0.1025 0.7855 0.7981 0.7990 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005457920 -457.182162488098 0.17291 0.36952 0.54243 0.36694 0.43901 0.80595 -0.91345 0.09956 -0.81389 1.26736 3.22138