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:-1.9982,-1.4011,.3081;-1.6277,-.6193,.7971;-2.9463,-1.3674,.4395;-.3741,.7156,-1.5461;3.0771,1.0093,-.2974;-.3059,-1.3553,-2.2488;-.9072,.7472,1.3962;-.0935,.3831,1.7988;1.436,-.5009,1.9925;1.2664,-1.444,1.9653;-.6097,1.2148,.6016;1.8724,-.2754,1.1459;2.4043,.337,-.4151;1.5987,.8009,-.7146;.0509,1.5233,-1.1543;-.163,2.2508,-1.7391;-1.0019,-.7226,-2.0623;-1.4388,-1.041,-1.235; 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 297.7172908875 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 3.064e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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:-1.9982,-1.4011,.3081;-1.6277,-.6193,.7971;-2.9463,-1.3674,.4395;-.3741,.7156,-1.5461;3.0771,1.0093,-.2974;-.3059,-1.3553,-2.2488;-.9072,.7472,1.3962;-.0935,.3831,1.7988;1.436,-.5009,1.9925;1.2664,-1.444,1.9653;-.6097,1.2148,.6016;1.8724,-.2754,1.1459;2.4043,.337,-.4151;1.5987,.8009,-.7146;.0509,1.5233,-1.1543;-.163,2.2508,-1.7391;-1.0019,-.7226,-2.0623;-1.4388,-1.041,-1.235; 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 1306 GEPOL Volume 702.4262 GEPOL Surface-area 575.4894 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71609783 297.71729089 -755.43338872 -1224.01693044 468.58354172 -0.04875593 -912.65371909 454.93762126 2.00610738 30.000012618102 30.000012618102 60.000025236203 -30.081512599777 -2.681447419275 -32.762960019052 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 -530.1754 -530.0458 -530.0362 -529.9553 -529.9188 -529.8244 -30.5057 -30.1866 -30.0898 -29.8246 -29.7281 -29.3991 -16.4061 -16.1066 -15.9402 -15.8425 -15.6942 -15.6809 -13.3587 -12.6731 -12.4014 -12.1130 -11.8008 -11.3061 -10.1686 -10.0024 -9.9670 -9.9379 -9.8820 -9.6863 3.2175 4.5329 4.6361 5.1887 5.4320 6.6117 8.2766 8.4393 8.8494 9.3747 9.7055 10.0486 22.4759 22.8797 23.4500 23.8453 24.1826 24.6510 24.9264 25.1815 25.7332 25.8863 26.4155 27.1280 27.4727 27.6564 28.1532 29.1335 29.2618 29.7948 31.3170 31.4393 32.0778 32.4109 32.9805 33.4218 33.5989 34.3813 35.2491 35.6072 37.8052 38.7374 45.9909 47.9405 48.2016 48.4041 48.4277 48.5212 48.6001 48.6540 48.6768 48.7288 48.7988 48.8679 49.0796 49.2011 49.2865 49.3485 49.6722 50.7390 51.9691 53.2227 53.5897 53.8412 54.2242 55.1326 68.3037 68.8320 69.2346 69.2947 70.2617 70.7777 74.2878 74.6724 74.9008 75.2797 75.8116 76.1538 686.2747 690.8870 692.4165 694.8226 694.9933 696.5774 -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 -0.925532 0.459982 0.457512 0.471771 0.460643 0.460362 -0.939050 0.456917 -0.919093 0.457365 0.451012 0.457794 -0.915601 0.462435 -0.910141 0.467971 -0.918505 0.464157 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 8.9255 0.5400 0.5425 0.5282 0.5394 0.5396 8.9391 0.5431 8.9191 0.5426 0.5490 0.5422 8.9156 0.5376 8.9101 0.5320 8.9185 0.5358 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 -0.9255 0.4600 0.4575 0.4718 0.4606 0.4604 -0.9391 0.4569 -0.9191 0.4574 0.4510 0.4578 -0.9156 0.4624 -0.9101 0.4680 -0.9185 0.4642 1.6123 0.8169 0.7755 0.8008 0.7727 0.7727 1.6081 0.8170 1.6157 0.7759 0.8178 0.8172 1.6216 0.8109 1.6678 0.7671 1.6248 0.8121 1.6123 0.8169 0.7755 0.8008 0.7727 0.7727 1.6081 0.8170 1.6157 0.7759 0.8178 0.8172 1.6216 0.8109 1.6678 0.7671 1.6248 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6328 0.7753 0.1712 0.1817 0.6193 0.1778 0.7735 0.7729 0.6740 0.7037 0.1443 0.7756 0.6650 0.1116 0.1508 0.6690 0.1368 0.7637 0.6403 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005848249 -457.673345111898 0.23960 0.06417 0.30377 0.25505 0.04877 0.30382 -0.96793 -0.16069 -1.12861 1.20762 3.06953 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:-1.9908,-1.4088,.3349;-1.6527,-.5907,.7882;-2.9489,-1.3655,.4156;-.3572,.7071,-1.5799;3.0833,1.0063,-.2814;-.312,-1.3412,-2.2507;-.9097,.767,1.4352;-.0782,.3412,1.75;1.4801,-.4987,2.0233;1.2637,-1.4347,1.9573;-.6511,1.2,.6017;1.8626,-.2575,1.15;2.4107,.3342,-.4201;1.6169,.8181,-.7245;.037,1.5084,-1.1427;-.1429,2.2499,-1.7293;-1.0353,-.7321,-2.0717;-1.4362,-1.048,-1.2237; 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 296.1341563050 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 3.187e-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:-1.9908,-1.4088,.3349;-1.6527,-.5907,.7882;-2.9489,-1.3655,.4156;-.3572,.7071,-1.5799;3.0833,1.0063,-.2814;-.312,-1.3412,-2.2507;-.9097,.767,1.4352;-.0782,.3412,1.75;1.4801,-.4987,2.0233;1.2637,-1.4347,1.9573;-.6511,1.2,.6017;1.8626,-.2575,1.15;2.4107,.3342,-.4201;1.6169,.8181,-.7245;.037,1.5084,-1.1427;-.1429,2.2499,-1.7293;-1.0353,-.7321,-2.0717;-1.4362,-1.048,-1.2237; 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 1302 GEPOL Volume 704.3994 GEPOL Surface-area 577.8232 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71750148 296.13415630 -753.85165778 -1220.72861062 466.87695284 -0.05184350 -912.57458340 454.85708193 2.00628861 29.999994151981 29.999994151981 59.999988303962 -30.068736070720 -2.679737510982 -32.748473581702 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 -530.2137 -530.0709 -530.0678 -530.0181 -529.9686 -529.9042 -30.4785 -30.1748 -30.0670 -29.8076 -29.7274 -29.3909 -16.3090 -16.0178 -15.8587 -15.7670 -15.6601 -15.5965 -13.3064 -12.6883 -12.3529 -12.2431 -11.8601 -11.4219 -10.1599 -10.0040 -9.9630 -9.9107 -9.8992 -9.7761 3.1539 4.4873 4.5785 5.1405 5.3995 6.5495 8.1555 8.3485 8.7880 9.2454 9.5949 9.9406 22.4189 23.0427 23.4594 23.8121 24.0987 24.6972 24.9612 25.2750 25.7790 25.9063 26.4042 27.1531 27.5638 27.7565 28.2410 29.1018 29.1963 29.8151 31.1916 31.3108 31.9319 32.3555 32.7759 33.2572 33.4839 34.2760 35.1470 35.5448 38.2876 38.8723 45.8630 48.0601 48.2116 48.2937 48.4231 48.4908 48.5911 48.6536 48.7227 48.7398 48.7863 48.8579 49.1092 49.2009 49.2409 49.4127 49.6077 50.5656 51.7853 53.2326 53.5451 53.6846 54.3145 55.1200 68.3227 68.7679 69.0890 69.1481 70.0558 70.4921 74.0965 74.2585 74.5139 74.9294 75.2851 75.7896 686.1243 690.8977 692.3577 694.8280 694.9800 696.5628 -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 -0.923106 0.457983 0.457901 0.470741 0.460514 0.460101 -0.938928 0.451611 -0.916568 0.457646 0.450477 0.457306 -0.913814 0.461742 -0.907079 0.468100 -0.917111 0.462484 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 8.9231 0.5420 0.5421 0.5293 0.5395 0.5399 8.9389 0.5484 8.9166 0.5424 0.5495 0.5427 8.9138 0.5383 8.9071 0.5319 8.9171 0.5375 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 -0.9231 0.4580 0.4579 0.4707 0.4605 0.4601 -0.9389 0.4516 -0.9166 0.4576 0.4505 0.4573 -0.9138 0.4617 -0.9071 0.4681 -0.9171 0.4625 1.6149 0.8183 0.7751 0.8015 0.7726 0.7726 1.6066 0.8224 1.6208 0.7754 0.8178 0.8174 1.6245 0.8107 1.6724 0.7669 1.6267 0.8136 1.6149 0.8183 0.7751 0.8015 0.7726 0.7726 1.6066 0.8224 1.6208 0.7754 0.8178 0.8174 1.6245 0.8107 1.6724 0.7669 1.6267 0.8136 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6356 0.7755 0.1703 0.1810 0.6219 0.1767 0.7739 0.7733 0.6733 0.7037 0.1507 0.7759 0.6640 0.1127 0.1521 0.6701 0.1370 0.7637 0.6430 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005826059 -457.674998371841 0.21917 0.06775 0.28692 0.28713 0.04495 0.33208 -1.20261 -0.16904 -1.37166 1.44015 3.66058 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:-1.9936,-1.4193,.34;-1.6443,-.6165,.8025;-2.9545,-1.3405,.3913;-.398,.7087,-1.5671;3.0855,1.0072,-.2645;-.3118,-1.3269,-2.2507;-.9095,.7672,1.4465;-.0706,.3447,1.7407;1.4902,-.4874,2.0314;1.2569,-1.419,1.934;-.6645,1.1908,.6023;1.878,-.2337,1.1644;2.4222,.3274,-.4206;1.6337,.815,-.7359;.0391,1.4899,-1.14;-.1172,2.2412,-1.7243;-1.0598,-.7398,-2.0875;-1.4424,-1.054,-1.2302; 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 295.5025079461 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 3.232e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.9936,-1.4193,.34;-1.6443,-.6165,.8025;-2.9545,-1.3405,.3913;-.398,.7087,-1.5671;3.0855,1.0072,-.2645;-.3118,-1.3269,-2.2507;-.9095,.7672,1.4465;-.0706,.3447,1.7407;1.4902,-.4874,2.0314;1.2569,-1.419,1.934;-.6645,1.1908,.6023;1.878,-.2337,1.1644;2.4222,.3274,-.4206;1.6337,.815,-.7359;.0391,1.4899,-1.14;-.1172,2.2412,-1.7243;-1.0598,-.7398,-2.0875;-1.4424,-1.054,-1.2302; 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 1296 GEPOL Volume 704.8980 GEPOL Surface-area 578.5653 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -457.71778558 295.50250795 -753.22029353 -1219.38577830 466.16548477 -0.05288655 -912.54461209 454.82682651 2.00635618 29.999987434978 29.999987434978 59.999974869956 -30.064672032485 -2.679075514050 -32.743747546535 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 -530.2267 -530.0664 -530.0599 -530.0124 -529.9936 -529.8697 -30.4705 -30.1684 -30.0651 -29.8044 -29.7250 -29.3947 -16.2592 -15.9505 -15.8035 -15.7684 -15.6693 -15.5566 -13.2786 -12.7043 -12.3452 -12.2746 -11.8954 -11.4614 -10.1617 -10.0062 -9.9531 -9.9166 -9.8951 -9.7692 3.1301 4.4668 4.5557 5.1206 5.3887 6.5394 8.0989 8.3218 8.7535 9.1978 9.5961 9.9135 22.3636 23.0391 23.4791 23.7918 24.0831 24.6864 24.9835 25.3114 25.7851 25.8898 26.4453 27.1969 27.5601 27.8032 28.2806 29.1212 29.1753 29.8491 31.1610 31.3282 31.8539 32.2736 32.7311 33.1443 33.4983 34.3073 35.1475 35.5606 38.3466 39.0483 45.8249 48.0726 48.2226 48.2560 48.3904 48.4721 48.5928 48.6475 48.7227 48.7613 48.7988 48.8583 49.1175 49.2190 49.2491 49.4423 49.5988 50.4623 51.7219 53.2185 53.5306 53.7219 54.3746 55.0782 68.2848 68.6532 68.8837 69.0302 69.8938 70.3802 73.8517 74.2659 74.5623 74.9439 75.2381 75.4840 686.0995 690.8829 692.3550 694.8093 694.9998 696.5067 -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 -0.920954 0.457106 0.458141 0.469849 0.460016 0.459496 -0.938513 0.450171 -0.915384 0.457181 0.449304 0.456627 -0.912564 0.461037 -0.905535 0.468195 -0.915718 0.461545 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 8.9210 0.5429 0.5419 0.5302 0.5400 0.5405 8.9385 0.5498 8.9154 0.5428 0.5507 0.5434 8.9126 0.5390 8.9055 0.5318 8.9157 0.5385 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 -0.9210 0.4571 0.4581 0.4698 0.4600 0.4595 -0.9385 0.4502 -0.9154 0.4572 0.4493 0.4566 -0.9126 0.4610 -0.9055 0.4682 -0.9157 0.4615 1.6176 0.8199 0.7747 0.8029 0.7728 0.7732 1.6062 0.8238 1.6224 0.7756 0.8186 0.8183 1.6267 0.8113 1.6742 0.7667 1.6283 0.8141 1.6176 0.8199 0.7747 0.8029 0.7728 0.7732 1.6062 0.8238 1.6224 0.7756 0.8186 0.8183 1.6267 0.8113 1.6742 0.7667 1.6283 0.8141 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6401 0.7755 0.1687 0.1782 0.6242 0.1757 0.7744 0.7740 0.6743 0.7055 0.1514 0.7764 0.6645 0.1120 0.1528 0.6713 0.1372 0.7637 0.6454 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005818223 -457.675403787795 0.22773 0.06465 0.29239 0.36719 0.04362 0.41081 -1.22938 -0.17539 -1.40478 1.49253 3.79371 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:-2.0007,-1.4336,.3434;-1.6479,-.6382,.8099;-2.9607,-1.3286,.3685;-.393,.7021,-1.5765;3.084,1.0204,-.2489;-.329,-1.3195,-2.2546;-.9076,.7631,1.4538;-.0688,.3544,1.75;1.4946,-.4711,2.0286;1.2579,-1.3985,1.9202;-.6634,1.188,.6129;1.8921,-.2178,1.1671;2.4385,.326,-.4217;1.6458,.8047,-.7412;.038,1.4747,-1.1296;-.0938,2.2315,-1.7131;-1.0874,-.7448,-2.0988;-1.4592,-1.058,-1.238; 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 295.0857040449 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 3.299e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.0007,-1.4336,.3434;-1.6479,-.6382,.8099;-2.9607,-1.3286,.3685;-.393,.7021,-1.5765;3.084,1.0204,-.2489;-.329,-1.3195,-2.2546;-.9076,.7631,1.4538;-.0688,.3544,1.75;1.4946,-.4711,2.0286;1.2579,-1.3985,1.9202;-.6634,1.188,.6129;1.8921,-.2178,1.1671;2.4385,.326,-.4217;1.6458,.8047,-.7412;.038,1.4747,-1.1296;-.0938,2.2315,-1.7131;-1.0874,-.7448,-2.0988;-1.4592,-1.058,-1.238; 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 1297 GEPOL Volume 705.0408 GEPOL Surface-area 579.1219 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71790083 295.08570404 -752.80360487 -1218.51913547 465.71553060 -0.05337223 -912.56911980 454.85121898 2.00630246 29.999987629571 29.999987629571 59.999975259142 -30.067126428757 -2.678930721030 -32.746057149787 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 -530.2440 -530.0936 -530.0777 -530.0083 -530.0018 -529.8261 -30.4791 -30.1857 -30.0774 -29.8249 -29.7421 -29.4202 -16.2300 -15.9160 -15.7919 -15.7655 -15.6911 -15.5764 -13.2739 -12.7155 -12.3528 -12.3010 -11.9334 -11.4898 -10.1634 -10.0149 -9.9693 -9.9302 -9.8931 -9.7579 3.1288 4.4554 4.5617 5.1257 5.3938 6.5727 8.0744 8.2918 8.7620 9.1763 9.5644 9.8934 22.3650 22.9998 23.4738 23.7442 24.0864 24.6970 24.9952 25.3339 25.7987 25.8953 26.5025 27.2390 27.5934 27.8222 28.3123 29.1472 29.1876 29.9016 31.1614 31.3287 31.7794 32.2041 32.7153 33.0527 33.5196 34.3220 35.1240 35.5822 38.3590 39.1802 45.8111 48.0871 48.2020 48.2285 48.3597 48.4519 48.5898 48.6159 48.7185 48.7498 48.7892 48.8600 49.1204 49.2152 49.2451 49.4207 49.5763 50.3911 51.6836 53.1817 53.4952 53.7845 54.4037 55.0707 68.2688 68.6267 68.7736 68.9675 69.9180 70.2653 73.7480 74.3694 74.4660 75.0344 75.0779 75.3863 686.0913 690.8286 692.3454 694.7049 694.9813 696.4428 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 -0.919094 0.456519 0.458268 0.469057 0.460097 0.459426 -0.939519 0.450119 -0.915353 0.456851 0.448952 0.456225 -0.911993 0.460730 -0.903946 0.468242 -0.915267 0.460685 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 8.9191 0.5435 0.5417 0.5309 0.5399 0.5406 8.9395 0.5499 8.9154 0.5431 0.5510 0.5438 8.9120 0.5393 8.9039 0.5318 8.9153 0.5393 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 -0.9191 0.4565 0.4583 0.4691 0.4601 0.4594 -0.9395 0.4501 -0.9154 0.4569 0.4490 0.4562 -0.9120 0.4607 -0.9039 0.4682 -0.9153 0.4607 1.6202 0.8208 0.7745 0.8037 0.7726 0.7731 1.6042 0.8242 1.6223 0.7757 0.8190 0.8188 1.6280 0.8114 1.6763 0.7666 1.6287 0.8151 1.6202 0.8208 0.7745 0.8037 0.7726 0.7731 1.6042 0.8242 1.6223 0.7757 0.8190 0.8188 1.6280 0.8114 1.6763 0.7666 1.6287 0.8151 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6447 0.7756 0.1673 0.1747 0.6273 0.1738 0.7744 0.7742 0.6757 0.7067 0.1507 0.7768 0.6650 0.1115 0.1533 0.6723 0.1367 0.7637 0.6480 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005804872 -457.675650515772 0.26088 0.06440 0.32527 0.42621 0.04207 0.46828 -1.24453 -0.18184 -1.42637 1.53611 3.90447 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:-2.0096,-1.4398,.3415;-1.6593,-.6448,.809;-2.9647,-1.3314,.3598;-.3963,.6984,-1.5685;3.086,1.0375,-.2407;-.3476,-1.3189,-2.2648;-.9067,.7645,1.462;-.0673,.3559,1.7565;1.503,-.459,2.0265;1.2608,-1.3828,1.9163;-.6645,1.1855,.6195;1.9,-.2102,1.1632;2.4572,.3301,-.4199;1.6552,.7942,-.7368;.0474,1.464,-1.1261;-.0752,2.2199,-1.7088;-1.1044,-.7469,-2.1076;-1.4746,-1.0611,-1.2489; 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 294.6178852629 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 3.314e-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:-2.0096,-1.4398,.3415;-1.6593,-.6448,.809;-2.9647,-1.3314,.3598;-.3963,.6984,-1.5685;3.086,1.0375,-.2407;-.3476,-1.3189,-2.2648;-.9067,.7645,1.462;-.0673,.3559,1.7565;1.503,-.459,2.0265;1.2608,-1.3828,1.9163;-.6645,1.1855,.6195;1.9,-.2102,1.1632;2.4572,.3301,-.4199;1.6552,.7942,-.7368;.0474,1.464,-1.1261;-.0752,2.2199,-1.7088;-1.1044,-.7469,-2.1076;-1.4746,-1.0611,-1.2489; 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 1296 GEPOL Volume 705.0575 GEPOL Surface-area 579.4899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71783629 294.61788526 -752.33572155 -1217.53533874 465.19961718 -0.05364241 -912.59383231 454.87599602 2.00624751 29.999989853925 29.999989853925 59.999979707850 -30.070302103028 -2.678880822481 -32.749182925509 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 -530.2380 -530.0938 -530.0659 -530.0023 -530.0003 -529.8311 -30.4930 -30.2042 -30.0936 -29.8434 -29.7619 -29.4429 -16.2396 -15.9276 -15.7935 -15.7771 -15.7097 -15.5770 -13.2706 -12.7214 -12.3586 -12.3091 -11.9502 -11.5054 -10.1718 -10.0225 -9.9705 -9.9374 -9.8959 -9.7633 3.1343 4.4620 4.5801 5.1466 5.4145 6.5780 8.0707 8.2902 8.7594 9.1532 9.5515 9.8662 22.3877 22.9996 23.5025 23.7152 24.1099 24.6971 25.0212 25.3701 25.8185 25.9145 26.5418 27.2639 27.6281 27.8417 28.3457 29.1366 29.1846 29.8927 31.1854 31.3250 31.7618 32.1824 32.7255 33.0478 33.5529 34.3132 35.0649 35.5937 38.3587 39.2391 45.7938 48.0779 48.1914 48.2169 48.3459 48.4268 48.5784 48.6062 48.7101 48.7421 48.7917 48.8561 49.1128 49.2019 49.2501 49.4108 49.5642 50.3752 51.6387 53.1925 53.4914 53.8177 54.4465 55.0515 68.2815 68.6607 68.8207 68.9730 69.9407 70.3025 73.8161 74.3609 74.5119 74.9318 75.0355 75.3027 686.0935 690.8265 692.3352 694.6723 694.9665 696.3498 -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 -0.917805 0.455756 0.458359 0.468512 0.460052 0.459340 -0.940010 0.449905 -0.915517 0.456696 0.448643 0.456026 -0.911689 0.460850 -0.902977 0.468319 -0.914876 0.460418 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 8.9178 0.5442 0.5416 0.5315 0.5399 0.5407 8.9400 0.5501 8.9155 0.5433 0.5514 0.5440 8.9117 0.5392 8.9030 0.5317 8.9149 0.5396 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 -0.9178 0.4558 0.4584 0.4685 0.4601 0.4593 -0.9400 0.4499 -0.9155 0.4567 0.4486 0.4560 -0.9117 0.4608 -0.9030 0.4683 -0.9149 0.4604 1.6216 0.8215 0.7742 0.8046 0.7726 0.7731 1.6028 0.8244 1.6222 0.7757 0.8190 0.8191 1.6288 0.8114 1.6773 0.7664 1.6288 0.8153 1.6216 0.8215 0.7742 0.8046 0.7726 0.7731 1.6028 0.8244 1.6222 0.7757 0.8190 0.8191 1.6288 0.8114 1.6773 0.7664 1.6288 0.8153 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6485 0.7756 0.1655 0.1718 0.6297 0.1723 0.7745 0.7743 0.6762 0.7080 0.1506 0.7769 0.6646 0.1102 0.1541 0.6723 0.1368 0.7637 0.6503 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005789179 -457.675779879040 0.23181 0.06386 0.29567 0.42974 0.04031 0.47005 -1.24597 -0.18828 -1.43425 1.53800 3.90930 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:-2.0221,-1.4494,.3452;-1.6657,-.6583,.8126;-2.9761,-1.3191,.3421;-.3945,.6923,-1.5674;3.0879,1.0573,-.2352;-.3681,-1.3176,-2.282;-.9071,.7642,1.4726;-.0629,.3582,1.7628;1.5135,-.4498,2.0267;1.2639,-1.371,1.9059;-.6723,1.1821,.6263;1.9143,-.1959,1.1658;2.4744,.3382,-.4156;1.6624,.7857,-.7317;.0541,1.451,-1.1211;-.0513,2.2073,-1.7058;-1.1259,-.7509,-2.1151;-1.4853,-1.0693,-1.2539; 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 293.9466387227 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 3.349e-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 0.015 sec Total time needed 0.020 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:-2.0221,-1.4494,.3452;-1.6657,-.6583,.8126;-2.9761,-1.3191,.3421;-.3945,.6923,-1.5674;3.0879,1.0573,-.2352;-.3681,-1.3176,-2.282;-.9071,.7642,1.4726;-.0629,.3582,1.7628;1.5135,-.4498,2.0267;1.2639,-1.371,1.9059;-.6723,1.1821,.6263;1.9143,-.1959,1.1658;2.4744,.3382,-.4156;1.6624,.7857,-.7317;.0541,1.451,-1.1211;-.0513,2.2073,-1.7058;-1.1259,-.7509,-2.1151;-1.4853,-1.0693,-1.2539; 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 1297 GEPOL Volume 705.7451 GEPOL Surface-area 580.5360 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.71773558 293.94663872 -751.66437430 -1216.17137469 464.50700039 -0.05424196 -912.59306428 454.87532870 2.00624876 29.999997439483 29.999997439483 59.999994878965 -30.069610303968 -2.678481005458 -32.748091309426 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 -530.2535 -530.0908 -530.0743 -530.0330 -530.0081 -529.8362 -30.4942 -30.2077 -30.0935 -29.8480 -29.7650 -29.4456 -16.2362 -15.9166 -15.7925 -15.7796 -15.7175 -15.5628 -13.2592 -12.7167 -12.3558 -12.3171 -11.9658 -11.5201 -10.1796 -10.0280 -9.9742 -9.9466 -9.8943 -9.7622 3.1251 4.4443 4.5719 5.1549 5.4077 6.5598 8.0498 8.2647 8.7275 9.1150 9.5121 9.8263 22.4033 23.0006 23.5319 23.6919 24.1247 24.6900 25.0345 25.3953 25.8081 25.9320 26.5634 27.2692 27.6408 27.8388 28.3476 29.0942 29.1791 29.8786 31.1761 31.3076 31.7018 32.1390 32.7165 32.9845 33.5595 34.2927 34.9796 35.6122 38.3529 39.3183 45.7567 48.0857 48.1856 48.2119 48.3409 48.4065 48.5737 48.6018 48.7068 48.7417 48.7931 48.8661 49.1129 49.1982 49.2604 49.4144 49.5590 50.3453 51.5896 53.1920 53.4692 53.8604 54.4784 55.0049 68.2381 68.6155 68.7836 68.9086 69.8231 70.2378 73.8521 74.2399 74.4858 74.8019 74.9395 75.1781 686.0622 690.7991 692.2751 694.6145 694.9251 696.2464 -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 -0.916706 0.455088 0.458769 0.468067 0.460025 0.459425 -0.940256 0.449367 -0.915680 0.456655 0.448355 0.455933 -0.911701 0.460946 -0.902013 0.468585 -0.914686 0.459827 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 8.9167 0.5449 0.5412 0.5319 0.5400 0.5406 8.9403 0.5506 8.9157 0.5433 0.5516 0.5441 8.9117 0.5391 8.9020 0.5314 8.9147 0.5402 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 -0.9167 0.4551 0.4588 0.4681 0.4600 0.4594 -0.9403 0.4494 -0.9157 0.4567 0.4484 0.4559 -0.9117 0.4609 -0.9020 0.4686 -0.9147 0.4598 1.6228 0.8221 0.7737 0.8052 0.7726 0.7730 1.6017 0.8248 1.6221 0.7757 0.8188 0.8193 1.6292 0.8114 1.6784 0.7661 1.6286 0.8158 1.6228 0.8221 0.7737 0.8052 0.7726 0.7730 1.6017 0.8248 1.6221 0.7757 0.8188 0.8193 1.6292 0.8114 1.6784 0.7661 1.6286 0.8158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6520 0.7753 0.1639 0.1690 0.6322 0.1705 0.7745 0.7743 0.6767 0.7095 0.1506 0.7769 0.6641 0.1087 0.1549 0.6719 0.1373 0.7635 0.6525 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005769457 -457.675856799912 0.23177 0.06422 0.29599 0.45401 0.04107 0.49508 -1.28652 -0.19522 -1.48174 1.59005 4.04158 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:-2.0302,-1.4504,.3451;-1.6688,-.6621,.8129;-2.9823,-1.3155,.3409;-.3929,.6889,-1.569;3.0892,1.0684,-.2331;-.3792,-1.3209,-2.2935;-.9074,.7618,1.475;-.063,.3578,1.7684;1.516,-.448,2.0259;1.2711,-1.3701,1.9064;-.6723,1.1799,.6295;1.9202,-.1912,1.1672;2.4797,.3465,-.4117;1.664,.7867,-.7286;.0581,1.4447,-1.1209;-.0384,2.2014,-1.7077;-1.1341,-.7517,-2.1182;-1.4904,-1.0711,-1.2563; 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 293.7355836665 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 3.357e-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 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:-2.0302,-1.4504,.3451;-1.6688,-.6621,.8129;-2.9823,-1.3155,.3409;-.3929,.6889,-1.569;3.0892,1.0684,-.2331;-.3792,-1.3209,-2.2935;-.9074,.7618,1.475;-.063,.3578,1.7684;1.516,-.448,2.0259;1.2711,-1.3701,1.9064;-.6723,1.1799,.6295;1.9202,-.1912,1.1672;2.4797,.3465,-.4117;1.664,.7867,-.7286;.0581,1.4447,-1.1209;-.0384,2.2014,-1.7077;-1.1341,-.7517,-2.1182;-1.4904,-1.0711,-1.2563; 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 1298 GEPOL Volume 705.8357 GEPOL Surface-area 580.7765 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71770930 293.73558367 -751.45329297 -1215.76111531 464.30782234 -0.05417746 -912.59588763 454.87817833 2.00624240 30.000001359781 30.000001359781 60.000002719563 -30.069997841031 -2.678444503979 -32.748442345010 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 -530.2667 -530.0866 -530.0758 -530.0338 -530.0021 -529.8272 -30.4930 -30.2064 -30.0949 -29.8455 -29.7643 -29.4464 -16.2343 -15.9251 -15.8023 -15.7909 -15.7269 -15.5651 -13.2560 -12.7096 -12.3529 -12.3084 -11.9599 -11.5138 -10.1831 -10.0277 -9.9738 -9.9500 -9.8923 -9.7580 3.1280 4.4414 4.5736 5.1562 5.4068 6.5554 8.0574 8.2555 8.7208 9.1156 9.5046 9.8213 22.4233 22.9924 23.5502 23.6959 24.1391 24.6854 25.0324 25.3951 25.7935 25.9432 26.5671 27.2583 27.6434 27.8220 28.3321 29.0646 29.1775 29.8664 31.1752 31.3171 31.6939 32.1299 32.7165 32.9663 33.5576 34.2869 34.9555 35.6094 38.3346 39.3116 45.7507 48.0919 48.1890 48.2236 48.3455 48.4037 48.5733 48.6027 48.7010 48.7392 48.7886 48.8662 49.1136 49.1963 49.2626 49.4103 49.5586 50.3599 51.5996 53.1976 53.4727 53.8678 54.4821 54.9873 68.2248 68.6114 68.8064 68.9025 69.8078 70.2018 73.8781 74.2349 74.4995 74.7938 74.9362 75.1554 686.0586 690.7964 692.2493 694.6121 694.9040 696.2142 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 -0.916702 0.455019 0.458788 0.468095 0.460000 0.459517 -0.939963 0.449394 -0.915944 0.456621 0.448271 0.456003 -0.912233 0.461166 -0.901946 0.468766 -0.914623 0.459770 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 8.9167 0.5450 0.5412 0.5319 0.5400 0.5405 8.9400 0.5506 8.9159 0.5434 0.5517 0.5440 8.9122 0.5388 8.9019 0.5312 8.9146 0.5402 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 -0.9167 0.4550 0.4588 0.4681 0.4600 0.4595 -0.9400 0.4494 -0.9159 0.4566 0.4483 0.4560 -0.9122 0.4612 -0.9019 0.4688 -0.9146 0.4598 1.6226 0.8222 0.7737 0.8052 0.7726 0.7729 1.6019 0.8248 1.6216 0.7757 0.8187 0.8193 1.6286 0.8113 1.6786 0.7659 1.6285 0.8158 1.6226 0.8222 0.7737 0.8052 0.7726 0.7729 1.6019 0.8248 1.6216 0.7757 0.8187 0.8193 1.6286 0.8113 1.6786 0.7659 1.6285 0.8158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6527 0.7753 0.1632 0.1684 0.6327 0.1701 0.7745 0.7742 0.6770 0.7102 0.1503 0.7769 0.6638 0.1078 0.1551 0.6710 0.1380 0.7634 0.6531 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005758741 -457.675886109742 0.24380 0.06234 0.30615 0.45496 0.04207 0.49703 -1.29274 -0.19715 -1.48990 1.60017 4.06732 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:-2.0387,-1.4491,.3475;-1.6759,-.6603,.8131;-2.9909,-1.3092,.3363;-.3905,.6832,-1.5717;3.0909,1.0829,-.2249;-.3926,-1.3303,-2.3035;-.9042,.7561,1.4769;-.0599,.3527,1.772;1.5239,-.4491,2.027;1.2779,-1.3721,1.9092;-.6686,1.1741,.6318;1.9227,-.19,1.166;2.4827,.3605,-.4075;1.6655,.7972,-.7252;.0643,1.4376,-1.1253;-.0302,2.1936,-1.7122;-1.1406,-.7527,-2.1198;-1.4968,-1.07,-1.2575; 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 293.5344975789 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 3.349e-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 0.019 sec Total time needed 0.024 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:-2.0387,-1.4491,.3475;-1.6759,-.6603,.8131;-2.9909,-1.3092,.3363;-.3905,.6832,-1.5717;3.0909,1.0829,-.2249;-.3926,-1.3303,-2.3035;-.9042,.7561,1.4769;-.0599,.3527,1.772;1.5239,-.4491,2.027;1.2779,-1.3721,1.9092;-.6686,1.1741,.6318;1.9227,-.19,1.166;2.4827,.3605,-.4075;1.6655,.7972,-.7252;.0643,1.4376,-1.1253;-.0302,2.1936,-1.7122;-1.1406,-.7527,-2.1198;-1.4968,-1.07,-1.2575; 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 1301 GEPOL Volume 705.9913 GEPOL Surface-area 581.0378 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71770522 293.53449758 -751.25220280 -1215.36894836 464.11674556 -0.05417876 -912.58823624 454.87053102 2.00625931 30.000003356487 30.000003356487 60.000006712974 -30.069256241298 -2.678381290436 -32.747637531734 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 -530.2664 -530.0814 -530.0708 -530.0258 -529.9971 -529.8370 -30.4910 -30.1939 -30.0925 -29.8397 -29.7538 -29.4451 -16.2375 -15.9270 -15.8039 -15.7895 -15.7274 -15.5711 -13.2505 -12.6968 -12.3528 -12.2958 -11.9507 -11.5080 -10.1854 -10.0263 -9.9647 -9.9464 -9.8896 -9.7622 3.1323 4.4312 4.5737 5.1574 5.3952 6.5417 8.0675 8.2540 8.7102 9.1306 9.5054 9.8281 22.4354 22.9875 23.5734 23.7024 24.1535 24.6836 25.0270 25.3840 25.7904 25.9473 26.5576 27.2344 27.6450 27.8082 28.3297 29.0475 29.1661 29.8322 31.1765 31.3480 31.6803 32.1413 32.7062 32.9606 33.5424 34.2639 34.9495 35.5948 38.3226 39.2809 45.7495 48.0949 48.1967 48.2384 48.3539 48.4052 48.5707 48.6146 48.7056 48.7444 48.7946 48.8637 49.1207 49.1961 49.2620 49.4194 49.5529 50.3836 51.5962 53.1833 53.4950 53.8702 54.4731 54.9813 68.2240 68.6071 68.8499 68.8701 69.7532 70.2073 73.9087 74.2446 74.4763 74.7888 74.9467 75.1756 686.0589 690.8119 692.2313 694.6474 694.8957 696.2003 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 -0.916707 0.455023 0.458672 0.468224 0.459828 0.459763 -0.939428 0.449351 -0.916164 0.456597 0.448324 0.455910 -0.913027 0.461606 -0.901855 0.468760 -0.914473 0.459597 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 8.9167 0.5450 0.5413 0.5318 0.5402 0.5402 8.9394 0.5506 8.9162 0.5434 0.5517 0.5441 8.9130 0.5384 8.9019 0.5312 8.9145 0.5404 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 -0.9167 0.4550 0.4587 0.4682 0.4598 0.4598 -0.9394 0.4494 -0.9162 0.4566 0.4483 0.4559 -0.9130 0.4616 -0.9019 0.4688 -0.9145 0.4596 1.6225 0.8221 0.7738 0.8052 0.7729 0.7728 1.6024 0.8249 1.6212 0.7758 0.8184 0.8194 1.6276 0.8110 1.6786 0.7659 1.6285 0.8160 1.6225 0.8221 0.7738 0.8052 0.7729 0.7728 1.6024 0.8249 1.6212 0.7758 0.8184 0.8194 1.6276 0.8110 1.6786 0.7659 1.6285 0.8160 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6530 0.7754 0.1628 0.1681 0.6327 0.1700 0.7745 0.7740 0.6771 0.7110 0.1503 0.7768 0.6635 0.1066 0.1554 0.6694 0.1393 0.7634 0.6535 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005748848 -457.675908399165 0.23031 0.05790 0.28822 0.45385 0.04358 0.49744 -1.30218 -0.19936 -1.50154 1.60783 4.08679 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:-2.0479,-1.4449,.3458;-1.6778,-.6617,.815;-2.9986,-1.3006,.3381;-.387,.6777,-1.5766;3.0893,1.0979,-.2178;-.4046,-1.3372,-2.3093;-.9023,.7504,1.4782;-.0573,.3462,1.7701;1.5279,-.451,2.0292;1.289,-1.3756,1.9093;-.6681,1.168,.6323;1.9292,-.1863,1.1714;2.4848,.3717,-.4004;1.6658,.8026,-.7243;.0677,1.4315,-1.1284;-.0214,2.1872,-1.7172;-1.1464,-.7526,-2.1228;-1.5033,-1.0682,-1.2607; 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 293.4120674083 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 3.347e-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:-2.0479,-1.4449,.3458;-1.6778,-.6617,.815;-2.9986,-1.3006,.3381;-.387,.6777,-1.5766;3.0893,1.0979,-.2178;-.4046,-1.3372,-2.3093;-.9023,.7504,1.4782;-.0573,.3462,1.7701;1.5279,-.451,2.0292;1.289,-1.3756,1.9093;-.6681,1.168,.6323;1.9292,-.1863,1.1714;2.4848,.3717,-.4004;1.6658,.8026,-.7243;.0677,1.4315,-1.1284;-.0214,2.1872,-1.7172;-1.1464,-.7526,-2.1228;-1.5033,-1.0682,-1.2607; 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 1302 GEPOL Volume 705.8973 GEPOL Surface-area 581.0162 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71772230 293.41206741 -751.12978971 -1215.13655655 464.00676683 -0.05412765 -912.58916224 454.87143994 2.00625733 30.000005963766 30.000005963766 60.000011927533 -30.069391415944 -2.678422676489 -32.747814092433 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 -530.2662 -530.0858 -530.0619 -530.0232 -529.9989 -529.8413 -30.4897 -30.1895 -30.0944 -29.8337 -29.7537 -29.4461 -16.2301 -15.9298 -15.8060 -15.7966 -15.7364 -15.5692 -13.2523 -12.6944 -12.3546 -12.2925 -11.9434 -11.5015 -10.1824 -10.0279 -9.9610 -9.9492 -9.8873 -9.7647 3.1367 4.4269 4.5768 5.1597 5.3901 6.5372 8.0770 8.2535 8.7037 9.1343 9.5151 9.8398 22.4383 22.9786 23.5756 23.7087 24.1620 24.6730 25.0195 25.3787 25.7842 25.9494 26.5517 27.2280 27.6534 27.7979 28.3267 29.0276 29.1714 29.8131 31.1742 31.3692 31.6744 32.1494 32.7044 32.9657 33.5250 34.2616 34.9464 35.5957 38.3212 39.2765 45.7536 48.1007 48.1982 48.2457 48.3556 48.4067 48.5683 48.6143 48.7007 48.7450 48.7984 48.8649 49.1237 49.1935 49.2609 49.4230 49.5515 50.3946 51.6122 53.1815 53.4983 53.8714 54.4622 54.9686 68.2243 68.6105 68.8597 68.8759 69.7526 70.1838 73.9026 74.2595 74.4947 74.8214 74.9572 75.2102 686.0625 690.8280 692.2109 694.6735 694.8914 696.2020 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 -0.917161 0.455190 0.458626 0.468367 0.459643 0.459869 -0.939045 0.449442 -0.916424 0.456696 0.448233 0.456063 -0.913630 0.461795 -0.901758 0.468774 -0.914360 0.459679 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 8.9172 0.5448 0.5414 0.5316 0.5404 0.5401 8.9390 0.5506 8.9164 0.5433 0.5518 0.5439 8.9136 0.5382 8.9018 0.5312 8.9144 0.5403 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 -0.9172 0.4552 0.4586 0.4684 0.4596 0.4599 -0.9390 0.4494 -0.9164 0.4567 0.4482 0.4561 -0.9136 0.4618 -0.9018 0.4688 -0.9144 0.4597 1.6217 0.8220 0.7738 0.8050 0.7730 0.7727 1.6029 0.8248 1.6208 0.7757 0.8183 0.8194 1.6268 0.8109 1.6788 0.7658 1.6288 0.8159 1.6217 0.8220 0.7738 0.8050 0.7730 0.7727 1.6029 0.8248 1.6208 0.7757 0.8183 0.8194 1.6268 0.8109 1.6788 0.7658 1.6288 0.8159 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6527 0.7754 0.1624 0.1683 0.6325 0.1701 0.7746 0.7739 0.6769 0.7117 0.1504 0.7768 0.6632 0.1058 0.1556 0.6682 0.1404 0.7633 0.6538 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005741412 -457.675928157383 0.23935 0.05437 0.29371 0.44945 0.04488 0.49434 -1.30906 -0.20018 -1.50924 1.61507 4.10517 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:-2.0479,-1.4449,.3458;-1.6778,-.6617,.815;-2.9986,-1.3006,.3381;-.387,.6777,-1.5766;3.0893,1.0979,-.2178;-.4046,-1.3372,-2.3093;-.9023,.7504,1.4782;-.0573,.3462,1.7701;1.5279,-.451,2.0292;1.289,-1.3756,1.9093;-.6681,1.168,.6323;1.9292,-.1863,1.1714;2.4848,.3717,-.4004;1.6658,.8026,-.7243;.0677,1.4315,-1.1284;-.0214,2.1872,-1.7172;-1.1464,-.7526,-2.1228;-1.5033,-1.0682,-1.2607; 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 293.4120674083 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 3.347e-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:-2.0479,-1.4449,.3458;-1.6778,-.6617,.815;-2.9986,-1.3006,.3381;-.387,.6777,-1.5766;3.0893,1.0979,-.2178;-.4046,-1.3372,-2.3093;-.9023,.7504,1.4782;-.0573,.3462,1.7701;1.5279,-.451,2.0292;1.289,-1.3756,1.9093;-.6681,1.168,.6323;1.9292,-.1863,1.1714;2.4848,.3717,-.4004;1.6658,.8026,-.7243;.0677,1.4315,-1.1284;-.0214,2.1872,-1.7172;-1.1464,-.7526,-2.1228;-1.5033,-1.0682,-1.2607; 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 1302 GEPOL Volume 705.8973 GEPOL Surface-area 581.0162 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71771296 293.41206741 -751.12978037 -1215.13586470 464.00608433 -0.05412668 -912.58850208 454.87078911 2.00625875 30.000005963678 30.000005963678 60.000011927357 -30.069373687421 -2.678421851905 -32.747795539327 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 -530.2697 -530.0837 -530.0663 -530.0164 -529.9948 -529.8431 -30.4901 -30.1890 -30.0940 -29.8346 -29.7526 -29.4460 -16.2313 -15.9295 -15.8059 -15.7959 -15.7355 -15.5701 -13.2524 -12.6936 -12.3543 -12.2924 -11.9424 -11.5018 -10.1839 -10.0275 -9.9616 -9.9471 -9.8866 -9.7650 3.1365 4.4271 4.5769 5.1594 5.3904 6.5372 8.0773 8.2532 8.7038 9.1346 9.5149 9.8400 22.4384 22.9782 23.5757 23.7090 24.1625 24.6727 25.0192 25.3783 25.7849 25.9497 26.5521 27.2279 27.6537 27.7978 28.3270 29.0279 29.1713 29.8121 31.1742 31.3689 31.6756 32.1495 32.7042 32.9662 33.5253 34.2620 34.9468 35.5951 38.3208 39.2766 45.7537 48.1003 48.1982 48.2464 48.3554 48.4065 48.5681 48.6149 48.7018 48.7453 48.7979 48.8644 49.1243 49.1937 49.2609 49.4235 49.5520 50.3949 51.6120 53.1815 53.4982 53.8719 54.4622 54.9682 68.2243 68.6113 68.8601 68.8757 69.7531 70.1830 73.9018 74.2603 74.4945 74.8225 74.9573 75.2097 686.0628 690.8297 692.2110 694.6721 694.8931 696.2025 -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 -0.917083 0.455193 0.458579 0.468377 0.459632 0.459859 -0.939056 0.449438 -0.916365 0.456664 0.448233 0.456074 -0.913733 0.461865 -0.901803 0.468792 -0.914323 0.459655 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 8.9171 0.5448 0.5414 0.5316 0.5404 0.5401 8.9391 0.5506 8.9164 0.5433 0.5518 0.5439 8.9137 0.5381 8.9018 0.5312 8.9143 0.5403 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 -0.9171 0.4552 0.4586 0.4684 0.4596 0.4599 -0.9391 0.4494 -0.9164 0.4567 0.4482 0.4561 -0.9137 0.4619 -0.9018 0.4688 -0.9143 0.4597 1.6218 0.8220 0.7739 0.8050 0.7730 0.7727 1.6028 0.8248 1.6209 0.7758 0.8182 0.8194 1.6267 0.8109 1.6788 0.7658 1.6288 0.8159 1.6218 0.8220 0.7739 0.8050 0.7730 0.7727 1.6028 0.8248 1.6209 0.7758 0.8182 0.8194 1.6267 0.8109 1.6788 0.7658 1.6288 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6527 0.7754 0.1624 0.1683 0.6324 0.1701 0.7746 0.7739 0.6769 0.7117 0.1505 0.7768 0.6632 0.1058 0.1556 0.6681 0.1404 0.7633 0.6539 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 10 14 11 12 12 13 13 14 14 15 16 17 -0.005741412 -457.675918816013 0.23935 0.05415 0.29350 0.44945 0.04491 0.49436 -1.30906 -0.20006 -1.50913 1.61493 4.10483