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:.6416,-.4768,-.96;-.9243,1.2696,.9802;1.2053,-.7271,-1.6949;.8621,-1.0067,.5167;-.545,-1.6425,-1.152;1.4222,1.9231,.6999;-1.3856,1.1368,-.9298;-.5836,.5487,-1.0539;-.5945,1.1937,1.8911;-.0726,.3712,1.8659;-2.1088,.5109,-.83;1.5333,.9132,-.4309;-1.2645,-2.3123,-1.2938;-1.6851,-2.0257,-2.1068;.8662,-1.2318,1.4969;.137,-1.849,1.6042;1.9746,1.7126,-.0585; 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 288.9917559825 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 3.069e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:.6416,-.4768,-.96;-.9243,1.2696,.9802;1.2053,-.7271,-1.6949;.8621,-1.0067,.5167;-.545,-1.6425,-1.152;1.4222,1.9231,.6999;-1.3856,1.1368,-.9298;-.5836,.5487,-1.0539;-.5945,1.1937,1.8911;-.0726,.3712,1.8659;-2.1088,.5109,-.83;1.5333,.9132,-.4309;-1.2645,-2.3123,-1.2938;-1.6851,-2.0257,-2.1068;.8662,-1.2318,1.4969;.137,-1.849,1.6042;1.9746,1.7126,-.0585; 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 1270 GEPOL Volume 696.6742 GEPOL Surface-area 581.5686 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22170317 288.99175598 -746.21345916 -1217.07775882 470.86429967 -0.13069270 -911.69596819 454.47426501 2.00604531 29.999968995212 29.999968995212 59.999937990425 -30.029286442515 -2.679033802546 -32.708320245061 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 -529.4829 -529.4721 -529.4000 -529.2214 -529.2123 -528.4520 -29.6843 -29.3699 -29.2571 -29.2214 -29.1250 -27.2727 -15.4748 -15.3406 -15.2070 -15.1577 -14.8567 -12.8110 -12.0845 -12.0149 -11.7817 -11.5247 -10.9890 -9.5083 -9.4850 -9.4432 -9.3919 -9.3534 -8.3976 -8.3606 3.2728 4.8513 5.1969 5.5189 6.0834 7.3135 8.5765 8.7958 9.8738 10.0802 10.3878 22.7678 23.5256 23.7052 23.8583 24.0404 25.1706 25.4727 26.2470 26.3823 26.8903 27.1442 27.3099 27.4833 27.7574 27.8279 28.9450 29.1984 30.1403 31.3129 32.1850 33.0740 33.4493 33.6051 34.6712 34.8330 36.0589 36.7320 39.1460 39.9203 46.4315 48.3278 48.5326 48.6903 48.8506 49.1319 49.3180 49.4025 49.4606 49.5828 49.6617 49.8754 50.0414 50.1951 50.3521 50.4321 50.5237 50.6972 51.6225 51.6938 53.2272 54.1047 55.0057 56.1263 57.9968 68.5469 69.2210 69.6292 69.8599 70.3207 71.9531 74.3495 75.1212 76.2663 77.2679 77.6710 686.1577 692.1095 693.5170 693.9468 694.7628 698.0694 -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 -0.959597 0.424866 0.413835 0.447608 0.433205 0.420302 -0.944135 0.445485 -0.965691 0.428586 0.438875 0.431118 -0.974575 0.434170 -0.943949 0.442723 -0.972828 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 8.9596 0.5751 0.5862 0.5524 0.5668 0.5797 8.9441 0.5545 8.9657 0.5714 0.5611 0.5689 8.9746 0.5658 8.9439 0.5573 8.9728 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 -0.9596 0.4249 0.4138 0.4476 0.4332 0.4203 -0.9441 0.4455 -0.9657 0.4286 0.4389 0.4311 -0.9746 0.4342 -0.9439 0.4427 -0.9728 1.6493 0.8475 0.8080 0.8346 0.8534 0.8278 1.5676 0.8383 1.5167 0.8468 0.7950 0.8530 1.4818 0.7963 1.5719 0.7883 1.4834 1.6493 0.8475 0.8080 0.8346 0.8534 0.8278 1.5676 0.8383 1.5167 0.8468 0.7950 0.8530 1.4818 0.7963 1.5719 0.7883 1.4834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7926 0.2138 0.1934 0.2053 0.1790 0.1263 0.7218 0.6084 0.6464 0.7813 0.6174 0.7869 0.7088 0.1391 0.6665 0.7983 0.7873 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006022795 -457.182578346339 -1.00457 -0.20114 -1.20571 -1.47453 0.07318 -1.40135 -1.57026 0.28315 -1.28711 2.25259 5.72562 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:.6436,-.4759,-.9603;-.9284,1.2665,.9809;1.207,-.7271,-1.6973;.8631,-1.0062,.5159;-.547,-1.64,-1.1482;1.4199,1.9265,.6975;-1.3844,1.1374,-.9298;-.5828,.5485,-1.0536;-.5911,1.1965,1.8892;-.0781,.3684,1.8693;-2.1095,.5128,-.8353;1.533,.9141,-.4318;-1.2566,-2.3183,-1.2958;-1.6931,-2.0221,-2.0982;.866,-1.2316,1.4961;.138,-1.851,1.6002;1.9787,1.7094,-.0546; 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 288.9652566485 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 3.069e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 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:.6436,-.4759,-.9603;-.9284,1.2665,.9809;1.207,-.7271,-1.6973;.8631,-1.0062,.5159;-.547,-1.64,-1.1482;1.4199,1.9265,.6975;-1.3844,1.1374,-.9298;-.5828,.5485,-1.0536;-.5911,1.1965,1.8892;-.0781,.3684,1.8693;-2.1095,.5128,-.8353;1.533,.9141,-.4318;-1.2566,-2.3183,-1.2958;-1.6931,-2.0221,-2.0982;.866,-1.2316,1.4961;.138,-1.851,1.6002;1.9787,1.7094,-.0546; 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 1268 GEPOL Volume 696.9033 GEPOL Surface-area 581.7988 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22171247 288.96525665 -746.18696912 -1217.02885092 470.84188180 -0.13090311 -911.68922683 454.46751436 2.00606027 29.999966242790 29.999966242790 59.999932485580 -30.028550976739 -2.678986980997 -32.707537957736 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 -529.4821 -529.4735 -529.3956 -529.2164 -529.2141 -528.4530 -29.6829 -29.3690 -29.2542 -29.2138 -29.1234 -27.2601 -15.4707 -15.3403 -15.2046 -15.1622 -14.8525 -12.8072 -12.0783 -12.0158 -11.7807 -11.5201 -10.9867 -9.5076 -9.4749 -9.4503 -9.3875 -9.3543 -8.3952 -8.3571 3.2684 4.8448 5.1989 5.5122 6.0874 7.3073 8.5723 8.8011 9.8717 10.0916 10.3822 22.7675 23.5227 23.7179 23.8587 24.0361 25.1610 25.4787 26.2362 26.3806 26.8962 27.1495 27.3020 27.4936 27.7579 27.8121 28.9420 29.2021 30.1366 31.3035 32.1713 33.0613 33.4332 33.6009 34.6815 34.8366 36.0561 36.7346 39.1303 39.9182 46.4228 48.3316 48.5310 48.7004 48.8439 49.1404 49.3216 49.4127 49.4572 49.5839 49.6647 49.8982 50.0417 50.1904 50.3462 50.4377 50.5159 50.6924 51.6239 51.6935 53.2182 54.1241 55.0057 56.1200 58.0291 68.5599 69.2068 69.6174 69.8576 70.3075 71.8857 74.3564 75.1218 76.2533 77.2821 77.6687 686.1453 692.1368 693.5119 693.9639 694.7522 698.0663 -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 -0.959334 0.424991 0.413656 0.447475 0.433254 0.420084 -0.944104 0.445575 -0.965447 0.428615 0.439085 0.431037 -0.974619 0.434210 -0.943982 0.442673 -0.973168 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 8.9593 0.5750 0.5863 0.5525 0.5667 0.5799 8.9441 0.5544 8.9654 0.5714 0.5609 0.5690 8.9746 0.5658 8.9440 0.5573 8.9732 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 -0.9593 0.4250 0.4137 0.4475 0.4333 0.4201 -0.9441 0.4456 -0.9654 0.4286 0.4391 0.4310 -0.9746 0.4342 -0.9440 0.4427 -0.9732 1.6495 0.8474 0.8082 0.8348 0.8535 0.8281 1.5677 0.8381 1.5172 0.8467 0.7946 0.8530 1.4816 0.7963 1.5719 0.7883 1.4829 1.6495 0.8474 0.8082 0.8348 0.8535 0.8281 1.5677 0.8381 1.5172 0.8467 0.7946 0.8530 1.4816 0.7963 1.5719 0.7883 1.4829 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7928 0.2139 0.1930 0.2052 0.1794 0.1265 0.7217 0.6085 0.6467 0.7812 0.6173 0.7869 0.7090 0.1389 0.6662 0.7983 0.7874 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006021659 -457.182575809528 -1.04828 -0.20444 -1.25272 -1.46340 0.07223 -1.39117 -1.56803 0.28310 -1.28493 2.27062 5.77145 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:.6464,-.4734,-.9605;-.9268,1.2673,.9791;1.2098,-.7247,-1.6997;.8639,-1.0062,.5144;-.5379,-1.6456,-1.1549;1.4202,1.9277,.6981;-1.3834,1.1382,-.9309;-.5818,.5491,-1.0535;-.6025,1.1893,1.891;-.0758,.3702,1.8697;-2.1104,.5148,-.8419;1.5386,.9094,-.4266;-1.2616,-2.3113,-1.2833;-1.7006,-2.0233,-2.0884;.8656,-1.2331,1.4944;.1382,-1.8539,1.5939;1.9764,1.7135,-.0567; 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 288.9868727089 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 3.075e-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 0.007 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:.6464,-.4734,-.9605;-.9268,1.2673,.9791;1.2098,-.7247,-1.6997;.8639,-1.0062,.5144;-.5379,-1.6456,-1.1549;1.4202,1.9277,.6981;-1.3834,1.1382,-.9309;-.5818,.5491,-1.0535;-.6025,1.1893,1.891;-.0758,.3702,1.8697;-2.1104,.5148,-.8419;1.5386,.9094,-.4266;-1.2616,-2.3113,-1.2833;-1.7006,-2.0233,-2.0884;.8656,-1.2331,1.4944;.1382,-1.8539,1.5939;1.9764,1.7135,-.0567; 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 696.9044 GEPOL Surface-area 581.9481 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22167123 288.98687271 -746.20854394 -1217.08764768 470.87910374 -0.13087805 -911.68749476 454.46582354 2.00606393 29.999966308395 29.999966308395 59.999932616789 -30.028207939649 -2.678915163851 -32.707123103499 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 -529.4806 -529.4725 -529.3888 -529.2203 -529.2198 -528.4653 -29.6803 -29.3662 -29.2551 -29.2108 -29.1232 -27.2527 -15.4650 -15.3397 -15.2110 -15.1687 -14.8545 -12.8009 -12.0762 -12.0163 -11.7726 -11.5161 -10.9851 -9.5062 -9.4850 -9.4376 -9.3884 -9.3556 -8.3957 -8.3620 3.2647 4.8365 5.1918 5.5021 6.0798 7.3168 8.5683 8.7975 9.8800 10.0763 10.3888 22.7797 23.5276 23.7138 23.8771 24.0395 25.1746 25.4501 26.2302 26.3690 26.8791 27.1448 27.3120 27.4809 27.7605 27.8091 28.9076 29.2067 30.1265 31.3090 32.1549 33.0817 33.4243 33.5979 34.6661 34.8258 36.0448 36.7218 39.1246 39.9089 46.4246 48.3277 48.5432 48.7051 48.8386 49.1430 49.3284 49.4017 49.4548 49.5799 49.6647 49.8737 50.0424 50.2137 50.3574 50.4343 50.5380 50.6990 51.6396 51.6954 53.2332 54.0869 55.0045 56.1234 57.9796 68.5406 69.2094 69.6436 69.8590 70.2775 71.8324 74.3856 75.1241 76.2571 77.2588 77.6719 686.1444 692.0829 693.5352 693.9505 694.7434 698.0876 -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 -0.959100 0.425047 0.413533 0.447545 0.433308 0.420332 -0.944204 0.445388 -0.966040 0.428630 0.438943 0.431175 -0.974102 0.434376 -0.944069 0.442448 -0.973209 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 8.9591 0.5750 0.5865 0.5525 0.5667 0.5797 8.9442 0.5546 8.9660 0.5714 0.5611 0.5688 8.9741 0.5656 8.9441 0.5576 8.9732 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 -0.9591 0.4250 0.4135 0.4475 0.4333 0.4203 -0.9442 0.4454 -0.9660 0.4286 0.4389 0.4312 -0.9741 0.4344 -0.9441 0.4424 -0.9732 1.6497 0.8475 0.8083 0.8346 0.8534 0.8274 1.5675 0.8384 1.5158 0.8467 0.7949 0.8528 1.4822 0.7962 1.5717 0.7886 1.4828 1.6497 0.8475 0.8083 0.8346 0.8534 0.8274 1.5675 0.8384 1.5158 0.8467 0.7949 0.8528 1.4822 0.7962 1.5717 0.7886 1.4828 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7929 0.2137 0.1926 0.2055 0.1800 0.1265 0.7216 0.6085 0.6472 0.7818 0.6172 0.7869 0.7093 0.1385 0.6654 0.7981 0.7875 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006020787 -457.182580208021 -1.01179 -0.20618 -1.21797 -1.47699 0.06937 -1.40762 -1.58976 0.28076 -1.30900 2.27559 5.78409 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:.6477,-.4729,-.961;-.9282,1.2671,.9788;1.2101,-.7242,-1.6996;.8655,-1.0056,.5142;-.5411,-1.6434,-1.1498;1.42,1.9273,.6983;-1.3825,1.1384,-.9321;-.5806,.5496,-1.0545;-.604,1.1877,1.8909;-.0766,.3692,1.8678;-2.1092,.5148,-.8429;1.5363,.912,-.429;-1.2609,-2.3126,-1.2826;-1.7008,-2.0224,-2.0856;.8666,-1.2345,1.4937;.1381,-1.8542,1.5921;1.978,1.7117,-.0547; 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 288.9853638201 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 3.075e-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:.6477,-.4729,-.961;-.9282,1.2671,.9788;1.2101,-.7242,-1.6996;.8655,-1.0056,.5142;-.5411,-1.6434,-1.1498;1.42,1.9273,.6983;-1.3825,1.1384,-.9321;-.5806,.5496,-1.0545;-.604,1.1877,1.8909;-.0766,.3692,1.8678;-2.1092,.5148,-.8429;1.5363,.912,-.429;-1.2609,-2.3126,-1.2826;-1.7008,-2.0224,-2.0856;.8666,-1.2345,1.4937;.1381,-1.8542,1.5921;1.978,1.7117,-.0547; 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 696.9368 GEPOL Surface-area 582.0100 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22169954 288.98536382 -746.20706336 -1217.07382749 470.86676412 -0.13084743 -911.68971274 454.46801319 2.00605914 29.999966080421 29.999966080421 59.999932160841 -30.028406848649 -2.678915739341 -32.707322587990 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 -529.4823 -529.4704 -529.3886 -529.2281 -529.2173 -528.4634 -29.6804 -29.3667 -29.2596 -29.2115 -29.1261 -27.2599 -15.4674 -15.3402 -15.2147 -15.1672 -14.8571 -12.8049 -12.0770 -12.0157 -11.7740 -11.5182 -10.9859 -9.5068 -9.4850 -9.4381 -9.3886 -9.3603 -8.3974 -8.3625 3.2633 4.8362 5.1911 5.5071 6.0854 7.3174 8.5715 8.7943 9.8742 10.0830 10.3853 22.7765 23.5232 23.7209 23.8747 24.0337 25.1734 25.4572 26.2295 26.3737 26.8795 27.1445 27.3128 27.4795 27.7607 27.8081 28.9209 29.2080 30.1261 31.3040 32.1541 33.0872 33.4264 33.5964 34.6772 34.8312 36.0471 36.7299 39.0997 39.9095 46.4252 48.3277 48.5371 48.7041 48.8374 49.1398 49.3278 49.4005 49.4558 49.5751 49.6652 49.8721 50.0423 50.2043 50.3512 50.4375 50.5363 50.6977 51.6334 51.6919 53.2305 54.1087 55.0004 56.1230 58.0071 68.5393 69.2174 69.6378 69.8527 70.2957 71.8624 74.3731 75.1310 76.2522 77.2644 77.6719 686.1457 692.0894 693.5253 693.9660 694.7356 698.0770 -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 -0.959201 0.425058 0.413484 0.447512 0.433337 0.420331 -0.944211 0.445459 -0.965984 0.428606 0.438985 0.431180 -0.974119 0.434404 -0.944082 0.442445 -0.973204 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 8.9592 0.5749 0.5865 0.5525 0.5667 0.5797 8.9442 0.5545 8.9660 0.5714 0.5610 0.5688 8.9741 0.5656 8.9441 0.5576 8.9732 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 -0.9592 0.4251 0.4135 0.4475 0.4333 0.4203 -0.9442 0.4455 -0.9660 0.4286 0.4390 0.4312 -0.9741 0.4344 -0.9441 0.4424 -0.9732 1.6495 0.8475 0.8083 0.8346 0.8534 0.8274 1.5675 0.8383 1.5158 0.8467 0.7949 0.8528 1.4822 0.7962 1.5716 0.7886 1.4828 1.6495 0.8475 0.8083 0.8346 0.8534 0.8274 1.5675 0.8383 1.5158 0.8467 0.7949 0.8528 1.4822 0.7962 1.5716 0.7886 1.4828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7929 0.2136 0.1924 0.2054 0.1801 0.1265 0.7216 0.6085 0.6473 0.7818 0.6172 0.7869 0.7094 0.1384 0.6653 0.7981 0.7875 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006022190 -457.182622866713 -1.02117 -0.20735 -1.22852 -1.46413 0.06955 -1.39457 -1.59043 0.28061 -1.30981 2.27370 5.77929 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:.6538,-.4695,-.964;-.9415,1.2574,.9789;1.2141,-.7192,-1.7014;.8691,-1.0068,.5103;-.5446,-1.6392,-1.14;1.4199,1.9263,.7011;-1.377,1.1407,-.9367;-.5754,.5518,-1.0588;-.5956,1.1922,1.8846;-.0936,.3574,1.8685;-2.1051,.5182,-.8531;1.5408,.9083,-.4232;-1.261,-2.3124,-1.2723;-1.7098,-2.0184,-2.0671;.8695,-1.2373,1.4895;.1425,-1.8592,1.5857;1.9721,1.7177,-.0578; 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 289.1054004051 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 3.088e-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 0.012 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:.6538,-.4695,-.964;-.9415,1.2574,.9789;1.2141,-.7192,-1.7014;.8691,-1.0068,.5103;-.5446,-1.6392,-1.14;1.4199,1.9263,.7011;-1.377,1.1407,-.9367;-.5754,.5518,-1.0588;-.5956,1.1922,1.8846;-.0936,.3574,1.8685;-2.1051,.5182,-.8531;1.5408,.9083,-.4232;-1.261,-2.3124,-1.2723;-1.7098,-2.0184,-2.0671;.8695,-1.2373,1.4895;.1425,-1.8592,1.5857;1.9721,1.7177,-.0578; 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 697.0300 GEPOL Surface-area 582.1045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.22167835 289.10540041 -746.32707875 -1217.32159764 470.99451889 -0.13112750 -911.69382870 454.47215035 2.00604994 29.999964702782 29.999964702782 59.999929405564 -30.029203043325 -2.678997945111 -32.708200988436 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 -529.4797 -529.4727 -529.4009 -529.2250 -529.2027 -528.4413 -29.6809 -29.3666 -29.2662 -29.2042 -29.1313 -27.2684 -15.4721 -15.3389 -15.2172 -15.1650 -14.8563 -12.8069 -12.0724 -12.0140 -11.7825 -11.5193 -10.9848 -9.5066 -9.4690 -9.4567 -9.3838 -9.3618 -8.3898 -8.3609 3.2668 4.8409 5.2014 5.5176 6.1085 7.2997 8.5899 8.7929 9.8648 10.0839 10.3735 22.7702 23.5400 23.7057 23.8778 24.0274 25.1635 25.4783 26.2277 26.3838 26.9003 27.1548 27.2788 27.5213 27.7690 27.7943 28.9554 29.2365 30.1432 31.2953 32.1390 33.0972 33.4260 33.5865 34.6886 34.8542 36.0595 36.7652 39.0483 39.9285 46.4296 48.3232 48.5307 48.7186 48.8372 49.1437 49.3225 49.4236 49.4546 49.5702 49.6702 49.9139 50.0506 50.1903 50.3364 50.4200 50.5118 50.6798 51.6103 51.6971 53.2122 54.1264 54.9916 56.1245 58.0451 68.5743 69.2213 69.6271 69.8625 70.3313 71.9656 74.3062 75.1504 76.2261 77.2662 77.6685 686.1532 692.1066 693.5726 693.9168 694.6928 698.0889 -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 -0.959514 0.425203 0.413649 0.447609 0.433238 0.419754 -0.944239 0.445269 -0.964767 0.428449 0.439138 0.431157 -0.973783 0.434713 -0.944249 0.442467 -0.974094 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 8.9595 0.5748 0.5864 0.5524 0.5668 0.5802 8.9442 0.5547 8.9648 0.5716 0.5609 0.5688 8.9738 0.5653 8.9442 0.5575 8.9741 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 -0.9595 0.4252 0.4136 0.4476 0.4332 0.4198 -0.9442 0.4453 -0.9648 0.4284 0.4391 0.4312 -0.9738 0.4347 -0.9442 0.4425 -0.9741 1.6491 0.8471 0.8081 0.8345 0.8535 0.8284 1.5675 0.8386 1.5180 0.8465 0.7947 0.8530 1.4829 0.7959 1.5713 0.7886 1.4816 1.6491 0.8471 0.8081 0.8345 0.8535 0.8284 1.5675 0.8386 1.5180 0.8465 0.7947 0.8530 1.4829 0.7959 1.5713 0.7886 1.4816 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7928 0.2133 0.1911 0.2057 0.1811 0.1265 0.7216 0.6087 0.6483 0.7815 0.6172 0.7867 0.7101 0.1379 0.6646 0.7978 0.7874 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006025737 -457.182574178167 -1.06173 -0.21357 -1.27530 -1.49622 0.06458 -1.43164 -1.56421 0.27905 -1.28516 2.30816 5.86688 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:.6553,-.4684,-.9636;-.9387,1.2577,.9766;1.2155,-.7185,-1.7024;.8698,-1.007,.5099;-.5406,-1.6408,-1.1419;1.4174,1.9288,.6995;-1.3762,1.1412,-.9374;-.5745,.5522,-1.0586;-.6037,1.1869,1.8856;-.0914,.359,1.8684;-2.1053,.519,-.8585;1.5392,.9112,-.4256;-1.2592,-2.3124,-1.2682;-1.7175,-2.0155,-2.0578;.8688,-1.2382,1.489;.1431,-1.8621,1.5825;1.9761,1.7147,-.0533; 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 289.0997576660 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 3.086e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:.6553,-.4684,-.9636;-.9387,1.2577,.9766;1.2155,-.7185,-1.7024;.8698,-1.007,.5099;-.5406,-1.6408,-1.1419;1.4174,1.9288,.6995;-1.3762,1.1412,-.9374;-.5745,.5522,-1.0586;-.6037,1.1869,1.8856;-.0914,.359,1.8684;-2.1053,.519,-.8585;1.5392,.9112,-.4256;-1.2592,-2.3124,-1.2682;-1.7175,-2.0155,-2.0578;.8688,-1.2382,1.489;.1431,-1.8621,1.5825;1.9761,1.7147,-.0533; 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 697.1188 GEPOL Surface-area 582.2388 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22169266 289.09975767 -746.32145033 -1217.31212997 470.99067965 -0.13113732 -911.69161167 454.46991901 2.00605491 29.999962572586 29.999962572586 59.999925145172 -30.028897180369 -2.678955004019 -32.707852184388 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 -529.4802 -529.4698 -529.3955 -529.2279 -529.2046 -528.4509 -29.6801 -29.3649 -29.2638 -29.2028 -29.1297 -27.2632 -15.4693 -15.3398 -15.2163 -15.1693 -14.8551 -12.8044 -12.0727 -12.0143 -11.7771 -11.5156 -10.9841 -9.5055 -9.4736 -9.4510 -9.3831 -9.3617 -8.3925 -8.3610 3.2626 4.8304 5.1958 5.5144 6.1095 7.3110 8.5851 8.7954 9.8663 10.0879 10.3764 22.7796 23.5347 23.7189 23.8782 24.0243 25.1685 25.4700 26.2214 26.3772 26.8875 27.1532 27.2905 27.5088 27.7698 27.7919 28.9401 29.2387 30.1346 31.2978 32.1329 33.1033 33.4156 33.5873 34.6950 34.8449 36.0498 36.7550 39.0453 39.9219 46.4282 48.3231 48.5328 48.7194 48.8335 49.1467 49.3285 49.4154 49.4520 49.5725 49.6702 49.8971 50.0484 50.2001 50.3404 50.4317 50.5222 50.6869 51.6261 51.6939 53.2227 54.1266 54.9915 56.1247 58.0378 68.5659 69.2279 69.6364 69.8581 70.3119 71.9261 74.3419 75.1534 76.2300 77.2591 77.6677 686.1487 692.0935 693.5593 693.9572 694.6912 698.0915 -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 -0.959469 0.425225 0.413729 0.447496 0.433236 0.419905 -0.944247 0.445400 -0.965283 0.428418 0.439151 0.431231 -0.973693 0.434805 -0.944230 0.442341 -0.974017 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 8.9595 0.5748 0.5863 0.5525 0.5668 0.5801 8.9442 0.5546 8.9653 0.5716 0.5608 0.5688 8.9737 0.5652 8.9442 0.5577 8.9740 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 -0.9595 0.4252 0.4137 0.4475 0.4332 0.4199 -0.9442 0.4454 -0.9653 0.4284 0.4392 0.4312 -0.9737 0.4348 -0.9442 0.4423 -0.9740 1.6492 0.8473 0.8081 0.8347 0.8535 0.8280 1.5675 0.8384 1.5170 0.8467 0.7947 0.8529 1.4830 0.7959 1.5712 0.7887 1.4816 1.6492 0.8473 0.8081 0.8347 0.8535 0.8280 1.5675 0.8384 1.5170 0.8467 0.7947 0.8529 1.4830 0.7959 1.5712 0.7887 1.4816 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7928 0.2134 0.1910 0.2056 0.1813 0.1267 0.7214 0.6087 0.6485 0.7818 0.6171 0.7868 0.7102 0.1378 0.6643 0.7977 0.7875 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006025647 -457.182611487529 -1.06004 -0.21366 -1.27370 -1.47867 0.06384 -1.41483 -1.58528 0.27686 -1.30842 2.30998 5.87150 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:.6553,-.4667,-.9619;-.9379,1.2579,.9737;1.2139,-.7201,-1.7028;.8719,-1.0055,.5115;-.5425,-1.6384,-1.134;1.4191,1.925,.7043;-1.377,1.1416,-.9405;-.5731,.5546,-1.059;-.6069,1.1827,1.8839;-.0871,.3596,1.8628;-2.1042,.5174,-.862;1.5397,.9135,-.4268;-1.2561,-2.3135,-1.2654;-1.7183,-2.0111,-2.0512;.8681,-1.2432,1.4889;.1405,-1.8654,1.5775;1.9728,1.7196,-.0546; 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 289.1137480302 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 3.086e-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 0.009 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:.6553,-.4667,-.9619;-.9379,1.2579,.9737;1.2139,-.7201,-1.7028;.8719,-1.0055,.5115;-.5425,-1.6384,-1.134;1.4191,1.925,.7043;-1.377,1.1416,-.9405;-.5731,.5546,-1.059;-.6069,1.1827,1.8839;-.0871,.3596,1.8628;-2.1042,.5174,-.862;1.5397,.9135,-.4268;-1.2561,-2.3135,-1.2654;-1.7183,-2.0111,-2.0512;.8681,-1.2432,1.4889;.1405,-1.8654,1.5775;1.9728,1.7196,-.0546; 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 697.1370 GEPOL Surface-area 582.1866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22171759 289.11374803 -746.33546562 -1217.32610613 470.99064051 -0.13106064 -911.68773219 454.46601460 2.00606361 29.999962981598 29.999962981598 59.999925963195 -30.028359194232 -2.678908056933 -32.707267251165 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 -529.4790 -529.4698 -529.3968 -529.2310 -529.2059 -528.4548 -29.6800 -29.3648 -29.2653 -29.2007 -29.1304 -27.2534 -15.4662 -15.3433 -15.2143 -15.1678 -14.8535 -12.8040 -12.0748 -12.0146 -11.7764 -11.5158 -10.9819 -9.5057 -9.4805 -9.4468 -9.3835 -9.3632 -8.3896 -8.3599 3.2564 4.8218 5.1975 5.5102 6.1129 7.3175 8.5776 8.7889 9.8687 10.0899 10.3803 22.7676 23.5313 23.7150 23.8849 24.0151 25.1691 25.4804 26.2125 26.3746 26.8827 27.1495 27.2985 27.4994 27.7645 27.7945 28.9305 29.2351 30.1337 31.2985 32.1330 33.1221 33.4128 33.5889 34.7181 34.8663 36.0345 36.7467 39.0487 39.9224 46.4298 48.3190 48.5297 48.7157 48.8287 49.1427 49.3314 49.4100 49.4517 49.5712 49.6742 49.8913 50.0525 50.2025 50.3416 50.4342 50.5312 50.6906 51.6344 51.6925 53.2316 54.1388 54.9920 56.1261 58.0616 68.5484 69.2104 69.6194 69.8362 70.3106 71.8635 74.3377 75.1511 76.2309 77.2722 77.6836 686.1454 692.0967 693.5704 693.9405 694.6984 698.0868 -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 -0.959183 0.425184 0.413544 0.447536 0.433246 0.419955 -0.944343 0.445382 -0.965270 0.428373 0.439144 0.431252 -0.973671 0.434800 -0.944298 0.442313 -0.973963 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 8.9592 0.5748 0.5865 0.5525 0.5668 0.5800 8.9443 0.5546 8.9653 0.5716 0.5609 0.5687 8.9737 0.5652 8.9443 0.5577 8.9740 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 -0.9592 0.4252 0.4135 0.4475 0.4332 0.4200 -0.9443 0.4454 -0.9653 0.4284 0.4391 0.4313 -0.9737 0.4348 -0.9443 0.4423 -0.9740 1.6497 0.8473 0.8083 0.8347 0.8537 0.8278 1.5674 0.8384 1.5168 0.8467 0.7947 0.8528 1.4830 0.7959 1.5711 0.7888 1.4818 1.6497 0.8473 0.8083 0.8347 0.8537 0.8278 1.5674 0.8384 1.5168 0.8467 0.7947 0.8528 1.4830 0.7959 1.5711 0.7888 1.4818 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7930 0.2134 0.1908 0.2058 0.1815 0.1267 0.7214 0.6087 0.6485 0.7819 0.6169 0.7868 0.7102 0.1377 0.6641 0.7977 0.7875 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006029744 -457.182618913612 -1.04845 -0.21401 -1.26246 -1.47054 0.06257 -1.40797 -1.58112 0.27678 -1.30434 2.29728 5.83921 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:.6553,-.4667,-.9619;-.9379,1.2579,.9737;1.2139,-.7201,-1.7028;.8719,-1.0055,.5115;-.5425,-1.6384,-1.134;1.4191,1.925,.7043;-1.377,1.1416,-.9405;-.5731,.5546,-1.059;-.6069,1.1827,1.8839;-.0871,.3596,1.8628;-2.1042,.5174,-.862;1.5397,.9135,-.4268;-1.2561,-2.3135,-1.2654;-1.7183,-2.0111,-2.0512;.8681,-1.2432,1.4889;.1405,-1.8654,1.5775;1.9728,1.7196,-.0546; 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 289.1137480302 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 3.086e-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:.6553,-.4667,-.9619;-.9379,1.2579,.9737;1.2139,-.7201,-1.7028;.8719,-1.0055,.5115;-.5425,-1.6384,-1.134;1.4191,1.925,.7043;-1.377,1.1416,-.9405;-.5731,.5546,-1.059;-.6069,1.1827,1.8839;-.0871,.3596,1.8628;-2.1042,.5174,-.862;1.5397,.9135,-.4268;-1.2561,-2.3135,-1.2654;-1.7183,-2.0111,-2.0512;.8681,-1.2432,1.4889;.1405,-1.8654,1.5775;1.9728,1.7196,-.0546; 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 697.1370 GEPOL Surface-area 582.1866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22173376 289.11374803 -746.33548179 -1217.32684662 470.99136484 -0.13105957 -911.68867505 454.46694129 2.00606159 29.999962981198 29.999962981198 59.999925962395 -30.028386368730 -2.678908650483 -32.707295019213 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 -529.4794 -529.4692 -529.3974 -529.2310 -529.2072 -528.4601 -29.6801 -29.3648 -29.2655 -29.2014 -29.1305 -27.2561 -15.4667 -15.3435 -15.2147 -15.1678 -14.8539 -12.8047 -12.0750 -12.0146 -11.7767 -11.5161 -10.9826 -9.5056 -9.4800 -9.4472 -9.3840 -9.3635 -8.3917 -8.3619 3.2562 4.8217 5.1973 5.5091 6.1125 7.3173 8.5769 8.7890 9.8681 10.0895 10.3798 22.7673 23.5312 23.7150 23.8848 24.0148 25.1688 25.4800 26.2125 26.3746 26.8824 27.1494 27.2985 27.4995 27.7643 27.7940 28.9297 29.2350 30.1336 31.2984 32.1327 33.1219 33.4121 33.5883 34.7174 34.8658 36.0332 36.7457 39.0477 39.9221 46.4291 48.3187 48.5295 48.7153 48.8287 49.1425 49.3314 49.4100 49.4516 49.5711 49.6738 49.8909 50.0524 50.2016 50.3413 50.4339 50.5308 50.6902 51.6332 51.6908 53.2308 54.1384 54.9919 56.1260 58.0610 68.5483 69.2098 69.6191 69.8362 70.3104 71.8617 74.3378 75.1506 76.2306 77.2718 77.6833 686.1436 692.0960 693.5697 693.9402 694.6981 698.0842 -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 -0.959288 0.425192 0.413533 0.447563 0.433289 0.419964 -0.944346 0.445404 -0.965286 0.428372 0.439147 0.431273 -0.973651 0.434780 -0.944285 0.442307 -0.973970 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 8.9593 0.5748 0.5865 0.5524 0.5667 0.5800 8.9443 0.5546 8.9653 0.5716 0.5609 0.5687 8.9737 0.5652 8.9443 0.5577 8.9740 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 -0.9593 0.4252 0.4135 0.4476 0.4333 0.4200 -0.9443 0.4454 -0.9653 0.4284 0.4391 0.4313 -0.9737 0.4348 -0.9443 0.4423 -0.9740 1.6495 0.8473 0.8084 0.8346 0.8536 0.8278 1.5674 0.8384 1.5168 0.8467 0.7947 0.8528 1.4830 0.7959 1.5711 0.7888 1.4818 1.6495 0.8473 0.8084 0.8346 0.8536 0.8278 1.5674 0.8384 1.5168 0.8467 0.7947 0.8528 1.4830 0.7959 1.5711 0.7888 1.4818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7930 0.2133 0.1908 0.2058 0.1814 0.1267 0.7214 0.6087 0.6486 0.7819 0.6169 0.7868 0.7102 0.1377 0.6641 0.7977 0.7875 0 2 0 3 0 4 0 7 0 11 1 6 1 8 3 14 4 12 5 16 6 7 6 10 8 9 9 14 11 16 12 13 14 15 -0.006029744 -457.182635080743 -1.04845 -0.21409 -1.26254 -1.47054 0.06249 -1.40805 -1.58112 0.27696 -1.30416 2.29727 5.83919