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:.1051,-.3585,1.4396;-.479,.6604,2.5316;1.0192,-.5105,1.696;.1581,.5935,.3621;-.3983,-1.6348,.7397;1.7484,.1428,-2.7541;-.9227,-.8247,-2.0784;-.8742,-1.4849,-1.3617;-.8202,1.3501,3.1714;-.5593,2.1825,2.7707;-.6238,-.0135,-1.6337;1.4447,1.1609,-1.6696;-.7291,-2.4415,.2147;-1.6607,-2.5105,.4432;.165,1.2499,-.4549;-.4359,1.968,-.2401;2.0975,.9478,-2.3634; 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 273.8208335024 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.551e-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 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1051,-.3585,1.4396;-.479,.6604,2.5316;1.0192,-.5105,1.696;.1581,.5935,.3621;-.3983,-1.6348,.7397;1.7484,.1428,-2.7541;-.9227,-.8247,-2.0784;-.8742,-1.4849,-1.3617;-.8202,1.3501,3.1714;-.5593,2.1825,2.7707;-.6238,-.0135,-1.6337;1.4447,1.1609,-1.6696;-.7291,-2.4415,.2147;-1.6607,-2.5105,.4432;.165,1.2499,-.4549;-.4359,1.968,-.2401;2.0975,.9478,-2.3634; 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 1266 GEPOL Volume 692.3009 GEPOL Surface-area 586.1207 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21732075 273.82083350 -731.03815425 -1186.69154884 455.65339459 -0.12963152 -911.71683834 454.49951759 2.00597977 30.000013269000 30.000013269000 60.000026538000 -30.037881885015 -2.681225428089 -32.719107313104 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 -529.4232 -529.4150 -529.3438 -529.1508 -529.0067 -528.4208 -29.6384 -29.4178 -29.1291 -29.0626 -28.9301 -27.3088 -15.4380 -15.2990 -15.2557 -15.0022 -14.9092 -12.8939 -12.2498 -11.9256 -11.7634 -11.2648 -10.8249 -9.5635 -9.4363 -9.3776 -9.2907 -9.2029 -8.3769 -8.2709 3.5026 4.7831 4.8508 5.7889 6.0427 7.1811 8.6016 9.2289 9.4300 10.7011 11.3677 22.8234 23.5031 23.6420 23.8857 24.3291 25.1592 25.5714 26.0223 26.1313 26.6797 26.8221 27.0616 27.2225 27.6304 28.4007 28.7751 29.4996 30.5932 30.8543 31.7190 32.3395 32.8788 33.4368 34.5239 34.5788 35.0151 35.8798 37.4462 39.4863 46.7839 48.0614 48.5762 48.9127 49.0422 49.0712 49.3452 49.3995 49.5022 49.6663 49.7800 49.8669 50.2227 50.2579 50.4097 50.5754 50.6939 50.8464 51.1736 52.5875 53.4491 53.9647 54.6441 55.5296 56.5865 68.5798 69.4575 69.8708 69.9621 70.6836 71.7864 74.8069 75.5913 77.6927 78.2873 80.3890 686.4614 691.7822 692.8066 695.0058 695.6760 698.8601 -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 -0.976151 0.434334 0.413646 0.455924 0.444607 0.435508 -0.988152 0.425451 -0.984740 0.428225 0.428231 0.447084 -0.949703 0.439664 -0.941512 0.445476 -0.957893 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 8.9762 0.5657 0.5864 0.5441 0.5554 0.5645 8.9882 0.5745 8.9847 0.5718 0.5718 0.5529 8.9497 0.5603 8.9415 0.5545 8.9579 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 -0.9762 0.4343 0.4136 0.4559 0.4446 0.4355 -0.9882 0.4255 -0.9847 0.4282 0.4282 0.4471 -0.9497 0.4397 -0.9415 0.4455 -0.9579 1.6013 0.8499 0.8060 0.8157 0.8351 0.8004 1.4779 0.8508 1.4643 0.8012 0.8449 0.8294 1.5636 0.7897 1.6086 0.7855 1.5089 1.6013 0.8499 0.8060 0.8157 0.8351 0.8004 1.4779 0.8508 1.4643 0.8012 0.8449 0.8294 1.5636 0.7897 1.6086 0.7855 1.5089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2158 0.7987 0.2832 0.2401 0.6355 0.5218 0.5908 0.7912 0.7090 0.7179 0.1464 0.8023 0.1238 0.1339 0.6958 0.7901 0.7791 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005224071 -457.179814522707 -0.39429 0.04214 -0.35215 0.58379 0.07546 0.65925 0.85206 -0.44345 0.40861 0.85181 2.16512 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:.1023,-.3587,1.4401;-.4681,.6615,2.5386;1.0163,-.5102,1.6969;.1595,.5905,.3601;-.3852,-1.6411,.7353;1.7459,.1458,-2.7589;-.934,-.8229,-2.0778;-.8733,-1.4846,-1.3636;-.8367,1.351,3.1638;-.5628,2.1836,2.7719;-.6207,-.0141,-1.6388;1.4461,1.157,-1.6669;-.7305,-2.4431,.2129;-1.6594,-2.5062,.4524;.1619,1.2463,-.4572;-.424,1.9748,-.2326;2.0976,.9473,-2.3632; 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 273.7778811092 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.562e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -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:.1023,-.3587,1.4401;-.4681,.6615,2.5386;1.0163,-.5102,1.6969;.1595,.5905,.3601;-.3852,-1.6411,.7353;1.7459,.1458,-2.7589;-.934,-.8229,-2.0778;-.8733,-1.4846,-1.3636;-.8367,1.351,3.1638;-.5628,2.1836,2.7719;-.6207,-.0141,-1.6388;1.4461,1.157,-1.6669;-.7305,-2.4431,.2129;-1.6594,-2.5062,.4524;.1619,1.2463,-.4572;-.424,1.9748,-.2326;2.0976,.9473,-2.3632; 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 1266 GEPOL Volume 691.9851 GEPOL Surface-area 585.8164 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21728855 273.77788111 -730.99516966 -1186.60952170 455.61435204 -0.12969356 -911.71488764 454.49759909 2.00598395 30.000014376803 30.000014376803 60.000028753607 -30.037660127272 -2.681184607529 -32.718844734801 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 -529.4202 -529.4150 -529.3401 -529.1493 -529.0101 -528.4279 -29.6356 -29.4165 -29.1260 -29.0621 -28.9283 -27.3107 -15.4370 -15.2973 -15.2598 -15.0020 -14.9029 -12.8900 -12.2487 -11.9252 -11.7612 -11.2667 -10.8257 -9.5623 -9.4353 -9.3864 -9.2809 -9.2008 -8.3791 -8.2736 3.4985 4.7809 4.8449 5.7884 6.0463 7.1871 8.6014 9.2228 9.4336 10.6986 11.3542 22.8455 23.4969 23.6308 23.8819 24.2944 25.1484 25.5755 26.0314 26.1512 26.6969 26.8088 27.0713 27.2280 27.6297 28.3722 28.7631 29.5018 30.5836 30.8555 31.7241 32.3529 32.8649 33.4032 34.4772 34.6027 35.0560 35.8649 37.5433 39.4821 46.7824 48.0639 48.5737 48.9162 49.0264 49.0720 49.3364 49.4003 49.5081 49.6652 49.7751 49.8754 50.2230 50.2744 50.4110 50.5730 50.6864 50.8613 51.1503 52.5830 53.4554 53.9502 54.6252 55.5483 56.6162 68.5762 69.4320 69.8609 69.9808 70.6291 71.8364 74.8090 75.6151 77.6103 78.2785 80.3552 686.4561 691.7750 692.8096 695.0190 695.6310 698.8522 -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 -0.976286 0.434067 0.413678 0.455781 0.444389 0.435664 -0.988486 0.425439 -0.984622 0.428285 0.428496 0.447011 -0.949386 0.439737 -0.941345 0.445551 -0.957973 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 8.9763 0.5659 0.5863 0.5442 0.5556 0.5643 8.9885 0.5746 8.9846 0.5717 0.5715 0.5530 8.9494 0.5603 8.9413 0.5544 8.9580 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 -0.9763 0.4341 0.4137 0.4558 0.4444 0.4357 -0.9885 0.4254 -0.9846 0.4283 0.4285 0.4470 -0.9494 0.4397 -0.9413 0.4456 -0.9580 1.6017 0.8502 0.8058 0.8159 0.8356 0.8001 1.4775 0.8508 1.4642 0.8011 0.8448 0.8295 1.5638 0.7897 1.6089 0.7856 1.5088 1.6017 0.8502 0.8058 0.8159 0.8356 0.8001 1.4775 0.8508 1.4642 0.8011 0.8448 0.8295 1.5638 0.7897 1.6089 0.7856 1.5088 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.2161 0.7988 0.2835 0.2399 0.6354 0.5218 0.5913 0.7912 0.7092 0.7176 0.1461 0.8023 0.1238 0.1343 0.6955 0.7900 0.7790 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005221774 -457.179778951207 -0.31093 0.04002 -0.27090 0.59158 0.07581 0.66739 0.87668 -0.44427 0.43242 0.84011 2.13538 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:.1042,-.3587,1.4412;-.4792,.6622,2.5329;1.0181,-.5093,1.6991;.1599,.5898,.3601;-.3848,-1.641,.7351;1.7444,.1473,-2.7617;-.9326,-.823,-2.0791;-.8784,-1.4837,-1.3636;-.8315,1.3509,3.1674;-.5658,2.1839,2.7711;-.6239,-.0134,-1.6385;1.4465,1.1553,-1.6662;-.7284,-2.4435,.2129;-1.6567,-2.5089,.4534;.1617,1.2443,-.4581;-.4168,1.9782,-.2301;2.0981,.9464,-2.3627; 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 273.7573988632 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.559e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1042,-.3587,1.4412;-.4792,.6622,2.5329;1.0181,-.5093,1.6991;.1599,.5898,.3601;-.3848,-1.641,.7351;1.7444,.1473,-2.7617;-.9326,-.823,-2.0791;-.8784,-1.4837,-1.3636;-.8315,1.3509,3.1674;-.5658,2.1839,2.7711;-.6239,-.0134,-1.6385;1.4465,1.1553,-1.6662;-.7284,-2.4435,.2129;-1.6567,-2.5089,.4534;.1617,1.2443,-.4581;-.4168,1.9782,-.2301;2.0981,.9464,-2.3627; 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 1267 GEPOL Volume 692.1013 GEPOL Surface-area 586.0054 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21731859 273.75739886 -730.97471745 -1186.56809499 455.59337755 -0.12971033 -911.71485463 454.49753604 2.00598415 30.000013583711 30.000013583711 60.000027167423 -30.037731221537 -2.681177715946 -32.718908937484 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 -529.4196 -529.4118 -529.3451 -529.1487 -529.0087 -528.4219 -29.6347 -29.4168 -29.1265 -29.0649 -28.9301 -27.3065 -15.4348 -15.2976 -15.2611 -15.0043 -14.9103 -12.8894 -12.2481 -11.9246 -11.7614 -11.2637 -10.8245 -9.5607 -9.4345 -9.3828 -9.2871 -9.2041 -8.3756 -8.2709 3.4969 4.7774 4.8469 5.7869 6.0515 7.1869 8.6040 9.2267 9.4346 10.6963 11.3592 22.8375 23.5016 23.6343 23.8859 24.3131 25.1631 25.5760 26.0316 26.1397 26.6862 26.8162 27.0659 27.2192 27.6288 28.3756 28.7735 29.4998 30.5825 30.8433 31.7258 32.3487 32.8689 33.4003 34.5034 34.5957 35.0300 35.8726 37.5083 39.4783 46.7764 48.0711 48.5748 48.9177 49.0230 49.0720 49.3404 49.4021 49.5065 49.6554 49.7744 49.8627 50.2244 50.2699 50.4109 50.5747 50.6887 50.8494 51.1737 52.5853 53.4570 53.9554 54.6415 55.5599 56.6049 68.5807 69.4426 69.8682 69.9715 70.6361 71.8064 74.8159 75.6193 77.6734 78.2637 80.3529 686.4523 691.7784 692.8183 695.0075 695.6598 698.8418 -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 -0.976342 0.434082 0.413493 0.455870 0.444354 0.435573 -0.988428 0.425431 -0.984597 0.428321 0.428641 0.446929 -0.949490 0.439817 -0.941174 0.445557 -0.958036 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 8.9763 0.5659 0.5865 0.5441 0.5556 0.5644 8.9884 0.5746 8.9846 0.5717 0.5714 0.5531 8.9495 0.5602 8.9412 0.5544 8.9580 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 -0.9763 0.4341 0.4135 0.4559 0.4444 0.4356 -0.9884 0.4254 -0.9846 0.4283 0.4286 0.4469 -0.9495 0.4398 -0.9412 0.4456 -0.9580 1.6014 0.8503 0.8060 0.8158 0.8357 0.8002 1.4776 0.8507 1.4643 0.8011 0.8447 0.8296 1.5637 0.7896 1.6092 0.7856 1.5087 1.6014 0.8503 0.8060 0.8158 0.8357 0.8002 1.4776 0.8507 1.4643 0.8011 0.8447 0.8296 1.5637 0.7896 1.6092 0.7856 1.5087 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.2160 0.7989 0.2834 0.2399 0.6356 0.5217 0.5915 0.7913 0.7094 0.7175 0.1458 0.8023 0.1238 0.1346 0.6953 0.7900 0.7790 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005220815 -457.179812153890 -0.33690 0.03841 -0.29849 0.59957 0.07629 0.67586 0.86990 -0.44463 0.42526 0.85249 2.16686 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:.1139,-.3582,1.4446;-.4807,.6626,2.5322;1.0283,-.511,1.6993;.1598,.5909,.3632;-.4016,-1.6326,.7406;1.7429,.148,-2.7647;-.9361,-.8208,-2.0785;-.883,-1.4827,-1.3641;-.8471,1.3513,3.159;-.5633,2.1842,2.7743;-.6335,-.0106,-1.6347;1.4471,1.1536,-1.6665;-.7207,-2.4423,.2158;-1.6506,-2.5232,.4458;.1658,1.2412,-.4581;-.4044,1.9811,-.231;2.098,.9454,-2.364; 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 273.7436931651 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.547e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1139,-.3582,1.4446;-.4807,.6626,2.5322;1.0283,-.511,1.6993;.1598,.5909,.3632;-.4016,-1.6326,.7406;1.7429,.148,-2.7647;-.9361,-.8208,-2.0785;-.883,-1.4827,-1.3641;-.8471,1.3513,3.159;-.5633,2.1842,2.7743;-.6335,-.0106,-1.6347;1.4471,1.1536,-1.6665;-.7207,-2.4423,.2158;-1.6506,-2.5232,.4458;.1658,1.2412,-.4581;-.4044,1.9811,-.231;2.098,.9454,-2.364; 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 1267 GEPOL Volume 692.1863 GEPOL Surface-area 586.1448 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21726325 273.74369317 -730.96095642 -1186.55512663 455.59417021 -0.12988061 -911.71593607 454.49867281 2.00598151 30.000010114284 30.000010114284 60.000020228568 -30.037849504557 -2.681147222111 -32.718996726668 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 -529.4209 -529.4077 -529.3492 -529.1525 -529.0123 -528.4118 -29.6366 -29.4178 -29.1291 -29.0663 -28.9324 -27.2977 -15.4315 -15.3035 -15.2527 -15.0064 -14.9130 -12.8884 -12.2474 -11.9222 -11.7617 -11.2631 -10.8238 -9.5600 -9.4362 -9.3815 -9.2940 -9.2045 -8.3702 -8.2690 3.5012 4.7765 4.8502 5.7830 6.0444 7.1773 8.6104 9.2305 9.4233 10.6885 11.3736 22.8218 23.5032 23.6445 23.8949 24.3589 25.1969 25.5736 26.0341 26.1252 26.6934 26.8139 27.0579 27.2147 27.6243 28.3832 28.7758 29.5092 30.5850 30.8166 31.7231 32.3176 32.9120 33.3784 34.4894 34.5699 35.0380 35.8558 37.3918 39.4498 46.7674 48.0884 48.5706 48.9165 49.0370 49.0726 49.3496 49.4060 49.5026 49.6502 49.7708 49.8550 50.2271 50.2443 50.4095 50.5680 50.7142 50.8431 51.1781 52.5898 53.4591 53.9680 54.6505 55.5530 56.5649 68.6003 69.4522 69.8802 69.9659 70.7254 71.7652 74.8106 75.6210 77.6195 78.2355 80.3749 686.4495 691.7932 692.7925 694.9780 695.6871 698.8358 -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 -0.976351 0.434096 0.413203 0.456015 0.444414 0.435431 -0.987986 0.425353 -0.984608 0.428339 0.428816 0.446918 -0.949672 0.439813 -0.940999 0.445545 -0.958326 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 8.9764 0.5659 0.5868 0.5440 0.5556 0.5646 8.9880 0.5746 8.9846 0.5717 0.5712 0.5531 8.9497 0.5602 8.9410 0.5545 8.9583 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 -0.9764 0.4341 0.4132 0.4560 0.4444 0.4354 -0.9880 0.4254 -0.9846 0.4283 0.4288 0.4469 -0.9497 0.4398 -0.9410 0.4455 -0.9583 1.6004 0.8502 0.8064 0.8156 0.8356 0.8003 1.4781 0.8507 1.4643 0.8011 0.8444 0.8297 1.5633 0.7895 1.6098 0.7855 1.5082 1.6004 0.8502 0.8064 0.8156 0.8356 0.8003 1.4781 0.8507 1.4643 0.8011 0.8444 0.8297 1.5633 0.7895 1.6098 0.7855 1.5082 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2159 0.7990 0.2833 0.2392 0.6356 0.5215 0.5922 0.7914 0.7101 0.7175 0.1451 0.8023 0.1239 0.1353 0.6949 0.7901 0.7791 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005217712 -457.179799425306 -0.34259 0.03730 -0.30528 0.59901 0.07445 0.67346 0.87614 -0.44668 0.42946 0.85509 2.17348 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:.1129,-.3585,1.4452;-.4865,.6631,2.5295;1.0269,-.5098,1.7022;.1631,.5884,.3621;-.3921,-1.6372,.7388;1.7419,.1494,-2.767;-.9421,-.8191,-2.078;-.8828,-1.4823,-1.3655;-.8488,1.3516,3.1585;-.5655,2.1845,2.7738;-.635,-.0099,-1.6354;1.4475,1.1524,-1.666;-.7211,-2.443,.2144;-1.6497,-2.5194,.4509;.1661,1.239,-.4589;-.3981,1.9823,-.2273;2.0981,.9453,-2.3642; 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 273.7249415994 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.552e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -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:.1129,-.3585,1.4452;-.4865,.6631,2.5295;1.0269,-.5098,1.7022;.1631,.5884,.3621;-.3921,-1.6372,.7388;1.7419,.1494,-2.767;-.9421,-.8191,-2.078;-.8828,-1.4823,-1.3655;-.8488,1.3516,3.1585;-.5655,2.1845,2.7738;-.635,-.0099,-1.6354;1.4475,1.1524,-1.666;-.7211,-2.443,.2144;-1.6497,-2.5194,.4509;.1661,1.239,-.4589;-.3981,1.9823,-.2273;2.0981,.9453,-2.3642; 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 692.1478 GEPOL Surface-area 586.1257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21727781 273.72494160 -730.94221941 -1186.51513122 455.57291181 -0.12981176 -911.71589525 454.49861745 2.00598167 30.000010702356 30.000010702356 60.000021404711 -30.037837018318 -2.681144548718 -32.718981567036 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 -529.4259 -529.4051 -529.3500 -529.1497 -529.0117 -528.4126 -29.6362 -29.4167 -29.1294 -29.0668 -28.9329 -27.2979 -15.4323 -15.3034 -15.2554 -15.0050 -14.9157 -12.8883 -12.2484 -11.9235 -11.7607 -11.2616 -10.8231 -9.5592 -9.4362 -9.3857 -9.2890 -9.2059 -8.3703 -8.2689 3.4993 4.7753 4.8490 5.7837 6.0501 7.1789 8.6129 9.2274 9.4258 10.6860 11.3699 22.8241 23.5008 23.6431 23.8930 24.3455 25.1953 25.5761 26.0365 26.1252 26.6896 26.8145 27.0601 27.2158 27.6246 28.3763 28.7771 29.5020 30.5793 30.8183 31.7287 32.3237 32.9049 33.3714 34.4932 34.5856 35.0317 35.8546 37.4152 39.4513 46.7665 48.0902 48.5724 48.9176 49.0267 49.0727 49.3442 49.4063 49.5016 49.6455 49.7692 49.8515 50.2284 50.2533 50.4107 50.5683 50.7072 50.8413 51.1849 52.5872 53.4580 53.9618 54.6514 55.5629 56.5680 68.6023 69.4377 69.8808 69.9619 70.6901 71.7781 74.8155 75.6310 77.6415 78.2315 80.3634 686.4464 691.7917 692.8026 694.9738 695.6799 698.8293 -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 -0.976471 0.434024 0.413201 0.456008 0.444240 0.435454 -0.988096 0.425357 -0.984554 0.428345 0.428866 0.446912 -0.949457 0.439887 -0.940957 0.445615 -0.958374 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 8.9765 0.5660 0.5868 0.5440 0.5558 0.5645 8.9881 0.5746 8.9846 0.5717 0.5711 0.5531 8.9495 0.5601 8.9410 0.5544 8.9584 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 -0.9765 0.4340 0.4132 0.4560 0.4442 0.4355 -0.9881 0.4254 -0.9846 0.4283 0.4289 0.4469 -0.9495 0.4399 -0.9410 0.4456 -0.9584 1.6005 0.8504 0.8064 0.8156 0.8358 0.8002 1.4779 0.8506 1.4644 0.8011 0.8444 0.8297 1.5635 0.7895 1.6099 0.7855 1.5082 1.6005 0.8504 0.8064 0.8156 0.8358 0.8002 1.4779 0.8506 1.4644 0.8011 0.8444 0.8297 1.5635 0.7895 1.6099 0.7855 1.5082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2159 0.7991 0.2834 0.2390 0.6357 0.5215 0.5925 0.7915 0.7102 0.7174 0.1450 0.8023 0.1239 0.1354 0.6948 0.7900 0.7790 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005217245 -457.179811659848 -0.32160 0.03742 -0.28418 0.60215 0.07447 0.67663 0.88089 -0.44664 0.43425 0.85273 2.16747 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:.1129,-.3585,1.4452;-.4865,.6631,2.5295;1.0269,-.5098,1.7022;.1631,.5884,.3621;-.3921,-1.6372,.7388;1.7419,.1494,-2.767;-.9421,-.8191,-2.078;-.8828,-1.4823,-1.3655;-.8488,1.3516,3.1585;-.5655,2.1845,2.7738;-.635,-.0099,-1.6354;1.4475,1.1524,-1.666;-.7211,-2.443,.2144;-1.6497,-2.5194,.4509;.1661,1.239,-.4589;-.3981,1.9823,-.2273;2.0981,.9453,-2.3642; 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 273.7249415994 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.552e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1129,-.3585,1.4452;-.4865,.6631,2.5295;1.0269,-.5098,1.7022;.1631,.5884,.3621;-.3921,-1.6372,.7388;1.7419,.1494,-2.767;-.9421,-.8191,-2.078;-.8828,-1.4823,-1.3655;-.8488,1.3516,3.1585;-.5655,2.1845,2.7738;-.635,-.0099,-1.6354;1.4475,1.1524,-1.666;-.7211,-2.443,.2144;-1.6497,-2.5194,.4509;.1661,1.239,-.4589;-.3981,1.9823,-.2273;2.0981,.9453,-2.3642; 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 692.1478 GEPOL Surface-area 586.1257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21728589 273.72494160 -730.94222748 -1186.51470867 455.57248119 -0.12983012 -911.71545277 454.49816688 2.00598268 30.000010695054 30.000010695054 60.000021390108 -30.037863479206 -2.681144659664 -32.719008138870 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 -529.4205 -529.4078 -529.3435 -529.1527 -529.0095 -528.4158 -29.6360 -29.4165 -29.1284 -29.0667 -28.9325 -27.2985 -15.4321 -15.3031 -15.2543 -15.0059 -14.9151 -12.8881 -12.2478 -11.9234 -11.7606 -11.2611 -10.8228 -9.5594 -9.4353 -9.3846 -9.2896 -9.2051 -8.3708 -8.2692 3.4993 4.7752 4.8490 5.7836 6.0501 7.1789 8.6132 9.2274 9.4256 10.6869 11.3704 22.8243 23.5007 23.6430 23.8931 24.3459 25.1960 25.5759 26.0365 26.1248 26.6897 26.8145 27.0595 27.2154 27.6249 28.3773 28.7773 29.5026 30.5791 30.8182 31.7292 32.3237 32.9052 33.3724 34.4932 34.5859 35.0321 35.8546 37.4152 39.4515 46.7670 48.0903 48.5722 48.9173 49.0280 49.0730 49.3452 49.4062 49.5030 49.6460 49.7687 49.8519 50.2279 50.2543 50.4098 50.5687 50.7069 50.8414 51.1845 52.5873 53.4580 53.9620 54.6516 55.5630 56.5685 68.6020 69.4371 69.8813 69.9624 70.6912 71.7778 74.8149 75.6305 77.6417 78.2331 80.3640 686.4476 691.7903 692.8032 694.9747 695.6831 698.8295 -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 -0.976481 0.434027 0.413222 0.456004 0.444227 0.435458 -0.988118 0.425358 -0.984531 0.428346 0.428891 0.446918 -0.949414 0.439833 -0.940929 0.445604 -0.958416 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 8.9765 0.5660 0.5868 0.5440 0.5558 0.5645 8.9881 0.5746 8.9845 0.5717 0.5711 0.5531 8.9494 0.5602 8.9409 0.5544 8.9584 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 -0.9765 0.4340 0.4132 0.4560 0.4442 0.4355 -0.9881 0.4254 -0.9845 0.4283 0.4289 0.4469 -0.9494 0.4398 -0.9409 0.4456 -0.9584 1.6006 0.8504 0.8064 0.8156 0.8359 0.8002 1.4779 0.8506 1.4644 0.8011 0.8444 0.8297 1.5635 0.7896 1.6099 0.7855 1.5081 1.6006 0.8504 0.8064 0.8156 0.8359 0.8002 1.4779 0.8506 1.4644 0.8011 0.8444 0.8297 1.5635 0.7896 1.6099 0.7855 1.5081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2159 0.7990 0.2835 0.2391 0.6357 0.5214 0.5925 0.7915 0.7102 0.7174 0.1450 0.8023 0.1239 0.1355 0.6947 0.7901 0.7790 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 14 11 16 12 13 14 15 -0.005217245 -457.179819737845 -0.32160 0.03674 -0.28486 0.60215 0.07474 0.67689 0.88089 -0.44634 0.43456 0.85332 2.16898