Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3242,-.3963,1.9598;-.4284,.0753,1.5356;.026,-.5837,2.8554;.232,3.223,.3545;-1.2273,1.6006,.2774;1.8763,.5422,-.2162;-.2054,-1.1077,-1.7532;.1148,-1.5922,-2.5205;.2068,-2.6365,.4501;-.648,-3.0287,.6534;-.076,-1.7189,-.992;.2773,-1.8693,1.0646;-1.7291,.8525,.6735;-1.8464,.237,-.0572;-.1534,2.7933,-.4154;.5251,2.1372,-.697;1.5892,.8219,-1.0907;.9535,.1231,-1.3687; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 294.4982873932 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 3.432e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3242,-.3963,1.9598;-.4284,.0753,1.5356;.026,-.5837,2.8554;.232,3.223,.3545;-1.2273,1.6006,.2774;1.8763,.5422,-.2162;-.2054,-1.1077,-1.7532;.1148,-1.5922,-2.5205;.2068,-2.6365,.4501;-.648,-3.0287,.6534;-.076,-1.7189,-.992;.2773,-1.8693,1.0646;-1.7291,.8525,.6735;-1.8464,.237,-.0572;-.1534,2.7933,-.4154;.5251,2.1372,-.697;1.5892,.8219,-1.0907;.9535,.1231,-1.3687; 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 1326 GEPOL Volume 712.4092 GEPOL Surface-area 602.9767 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.71407790 294.49828739 -752.21236529 -1217.21666490 465.00429961 -0.05650357 -912.59536604 454.88128814 2.00622754 29.999976456646 29.999976456646 59.999952913292 -30.070063167623 -2.676639557652 -32.746702725275 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0774 -530.0549 -530.0547 -530.0422 -530.0344 -530.0253 -30.4475 -30.1960 -30.1783 -29.7762 -29.7507 -29.5195 -16.0317 -15.8799 -15.8696 -15.7476 -15.7388 -15.7292 -13.0521 -12.6255 -12.5379 -12.1346 -12.0862 -11.6979 -10.0689 -9.9899 -9.9789 -9.9238 -9.9063 -9.8321 2.8569 4.4390 4.6699 5.1117 5.3410 5.9871 7.9649 8.2158 8.2902 9.3157 9.5295 9.7998 22.0303 22.3413 23.3691 23.5991 24.4508 24.8096 25.1494 25.3627 25.6797 26.2816 26.5226 27.0581 27.5012 27.6018 27.9192 28.6739 29.3186 29.6148 31.1163 31.4902 31.6920 32.4784 32.6436 33.1507 33.4607 34.0896 35.4824 35.8961 36.7792 38.8809 46.0795 48.1251 48.1808 48.2435 48.3127 48.4272 48.5126 48.6185 48.6872 48.7309 48.8198 48.8603 48.9998 49.1283 49.3103 49.4086 49.4576 49.6550 50.8317 52.2712 53.1377 53.9799 54.1875 54.7757 67.9246 68.2659 68.7408 69.4710 69.5164 69.7582 74.1396 74.3107 74.6617 74.8687 75.2607 75.4807 686.3322 690.5257 691.0897 695.0824 695.3998 696.0648 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914714 0.457405 0.460238 0.457762 0.456865 0.453275 -0.915050 0.460221 -0.916025 0.457726 0.459104 0.460735 -0.915058 0.452915 -0.916124 0.458375 -0.917074 0.459424 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9147 0.5426 0.5398 0.5422 0.5431 0.5467 8.9150 0.5398 8.9160 0.5423 0.5409 0.5393 8.9151 0.5471 8.9161 0.5416 8.9171 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9147 0.4574 0.4602 0.4578 0.4569 0.4533 -0.9150 0.4602 -0.9160 0.4577 0.4591 0.4607 -0.9151 0.4529 -0.9161 0.4584 -0.9171 0.4594 1.6288 0.8190 0.7728 0.7747 0.8194 0.7836 1.6296 0.7726 1.6260 0.7749 0.8162 0.8143 1.6262 0.7857 1.6251 0.8171 1.6236 0.8168 1.6288 0.8190 0.7728 0.7747 0.8194 0.7836 1.6296 0.7726 1.6260 0.7749 0.8162 0.8143 1.6262 0.7857 1.6251 0.8171 1.6236 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6528 0.7732 0.1606 0.1626 0.7760 0.6585 0.1614 0.7725 0.7728 0.6502 0.1604 0.7757 0.1643 0.6539 0.7704 0.6563 0.1597 0.6563 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.005870766 -457.675425827309 -0.23781 -0.00217 -0.23998 -1.25565 -0.04780 -1.30345 1.03310 0.02648 1.05958 1.69684 4.31303 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3249,-.3965,1.9603;-.4275,.075,1.5348;.0244,-.5864,2.854;.2319,3.2256,.3519;-1.2265,1.602,.2803;1.874,.5408,-.2157;-.207,-1.1098,-1.754;.1171,-1.5914,-2.521;.2074,-2.6358,.4509;-.6471,-3.0288,.6536;-.0703,-1.7199,-.9932;.2768,-1.8682,1.0651;-1.7284,.8531,.675;-1.8502,.2404,-.0575;-.153,2.7927,-.4163;.5267,2.1367,-.6951;1.5877,.8206,-1.091;.9502,.1228,-1.3687; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 294.4985312636 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 3.432e-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 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3249,-.3965,1.9603;-.4275,.075,1.5348;.0244,-.5864,2.854;.2319,3.2256,.3519;-1.2265,1.602,.2803;1.874,.5408,-.2157;-.207,-1.1098,-1.754;.1171,-1.5914,-2.521;.2074,-2.6358,.4509;-.6471,-3.0288,.6536;-.0703,-1.7199,-.9932;.2768,-1.8682,1.0651;-1.7284,.8531,.675;-1.8502,.2404,-.0575;-.153,2.7927,-.4163;.5267,2.1367,-.6951;1.5877,.8206,-1.091;.9502,.1228,-1.3687; 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 1324 GEPOL Volume 712.3645 GEPOL Surface-area 602.9335 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -457.71410205 294.49853126 -752.21263332 -1217.21698127 465.00434795 -0.05650688 -912.59544401 454.88134196 2.00622747 29.999975638127 29.999975638127 59.999951276255 -30.069976089237 -2.676650217927 -32.746626307164 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0868 -530.0692 -530.0581 -530.0355 -530.0268 -530.0227 -30.4485 -30.1961 -30.1796 -29.7770 -29.7499 -29.5195 -16.0336 -15.8817 -15.8684 -15.7439 -15.7372 -15.7312 -13.0526 -12.6275 -12.5372 -12.1349 -12.0866 -11.7014 -10.0695 -9.9916 -9.9801 -9.9244 -9.9060 -9.8311 2.8577 4.4408 4.6706 5.1083 5.3414 5.9870 7.9654 8.2170 8.2901 9.3164 9.5278 9.8004 22.0278 22.3353 23.3704 23.5967 24.4489 24.8076 25.1538 25.3624 25.6794 26.2892 26.5226 27.0627 27.5016 27.6081 27.9185 28.6741 29.3175 29.6161 31.1186 31.4964 31.6910 32.4803 32.6525 33.1481 33.4583 34.0944 35.4677 35.8938 36.7705 38.8738 46.0799 48.1249 48.1841 48.2433 48.3149 48.4239 48.5113 48.6170 48.6863 48.7289 48.8245 48.8548 48.9984 49.1278 49.3084 49.4081 49.4562 49.6511 50.8332 52.2700 53.1333 53.9774 54.1810 54.7691 67.9338 68.2637 68.7361 69.4751 69.5413 69.7592 74.1570 74.3070 74.6571 74.8677 75.2536 75.4760 686.3314 690.5259 691.0905 695.0897 695.3981 696.0696 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914769 0.457492 0.460229 0.457729 0.456915 0.453280 -0.915170 0.460187 -0.916039 0.457689 0.459148 0.460760 -0.915051 0.452990 -0.916184 0.458382 -0.916955 0.459367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9148 0.5425 0.5398 0.5423 0.5431 0.5467 8.9152 0.5398 8.9160 0.5423 0.5409 0.5392 8.9151 0.5470 8.9162 0.5416 8.9170 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9148 0.4575 0.4602 0.4577 0.4569 0.4533 -0.9152 0.4602 -0.9160 0.4577 0.4591 0.4608 -0.9151 0.4530 -0.9162 0.4584 -0.9170 0.4594 1.6288 0.8189 0.7728 0.7747 0.8193 0.7836 1.6295 0.7727 1.6259 0.7750 0.8162 0.8143 1.6263 0.7855 1.6250 0.8171 1.6238 0.8169 1.6288 0.8189 0.7728 0.7747 0.8193 0.7836 1.6295 0.7727 1.6259 0.7750 0.8162 0.8143 1.6263 0.7855 1.6250 0.8171 1.6238 0.8169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6526 0.7732 0.1608 0.1626 0.7760 0.6584 0.1615 0.7724 0.7729 0.6502 0.1604 0.7757 0.1643 0.6538 0.7704 0.6562 0.1599 0.6563 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.005870605 -457.675445149292 -0.23605 -0.00242 -0.23847 -1.24851 -0.04708 -1.29559 1.03111 0.02639 1.05750 1.68930 4.29385 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3249,-.3965,1.9603;-.4275,.075,1.5348;.0244,-.5864,2.854;.2319,3.2256,.3519;-1.2265,1.602,.2803;1.874,.5408,-.2157;-.207,-1.1098,-1.754;.1171,-1.5914,-2.521;.2074,-2.6358,.4509;-.6471,-3.0288,.6536;-.0703,-1.7199,-.9932;.2768,-1.8682,1.0651;-1.7284,.8531,.675;-1.8502,.2404,-.0575;-.153,2.7927,-.4163;.5267,2.1367,-.6951;1.5877,.8206,-1.091;.9502,.1228,-1.3687; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 294.4985312636 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 3.432e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3249,-.3965,1.9603;-.4275,.075,1.5348;.0244,-.5864,2.854;.2319,3.2256,.3519;-1.2265,1.602,.2803;1.874,.5408,-.2157;-.207,-1.1098,-1.754;.1171,-1.5914,-2.521;.2074,-2.6358,.4509;-.6471,-3.0288,.6536;-.0703,-1.7199,-.9932;.2768,-1.8682,1.0651;-1.7284,.8531,.675;-1.8502,.2404,-.0575;-.153,2.7927,-.4163;.5267,2.1367,-.6951;1.5877,.8206,-1.091;.9502,.1228,-1.3687; 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 1324 GEPOL Volume 712.3645 GEPOL Surface-area 602.9335 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71411618 294.49853126 -752.21264744 -1217.21701274 465.00436530 -0.05650213 -912.59552391 454.88140773 2.00622736 29.999975626728 29.999975626728 59.999951253457 -30.069969873695 -2.676652502841 -32.746622376536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0761 -530.0585 -530.0575 -530.0425 -530.0391 -530.0254 -30.4483 -30.1964 -30.1793 -29.7769 -29.7502 -29.5197 -16.0320 -15.8812 -15.8694 -15.7456 -15.7375 -15.7303 -13.0526 -12.6276 -12.5376 -12.1354 -12.0860 -11.7012 -10.0702 -9.9905 -9.9792 -9.9235 -9.9057 -9.8334 2.8576 4.4409 4.6715 5.1076 5.3416 5.9874 7.9647 8.2176 8.2903 9.3164 9.5276 9.8000 22.0273 22.3356 23.3705 23.5971 24.4476 24.8079 25.1536 25.3624 25.6801 26.2903 26.5219 27.0624 27.5023 27.6074 27.9184 28.6740 29.3176 29.6157 31.1183 31.4970 31.6920 32.4808 32.6513 33.1487 33.4582 34.0955 35.4680 35.8930 36.7699 38.8739 46.0802 48.1237 48.1832 48.2438 48.3131 48.4256 48.5121 48.6176 48.6876 48.7288 48.8206 48.8564 48.9992 49.1273 49.3081 49.4093 49.4560 49.6510 50.8335 52.2702 53.1330 53.9770 54.1813 54.7693 67.9315 68.2640 68.7364 69.4749 69.5431 69.7597 74.1578 74.3060 74.6568 74.8696 75.2545 75.4738 686.3317 690.5275 691.0887 695.0886 695.3988 696.0698 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914706 0.457488 0.460202 0.457735 0.456938 0.453344 -0.915070 0.460159 -0.916103 0.457691 0.459107 0.460762 -0.915066 0.453001 -0.916175 0.458379 -0.917084 0.459395 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9147 0.5425 0.5398 0.5423 0.5431 0.5467 8.9151 0.5398 8.9161 0.5423 0.5409 0.5392 8.9151 0.5470 8.9162 0.5416 8.9171 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9147 0.4575 0.4602 0.4577 0.4569 0.4533 -0.9151 0.4602 -0.9161 0.4577 0.4591 0.4608 -0.9151 0.4530 -0.9162 0.4584 -0.9171 0.4594 1.6289 0.8189 0.7728 0.7747 0.8193 0.7835 1.6296 0.7727 1.6258 0.7750 0.8162 0.8143 1.6263 0.7855 1.6250 0.8171 1.6237 0.8168 1.6289 0.8189 0.7728 0.7747 0.8193 0.7835 1.6296 0.7727 1.6258 0.7750 0.8162 0.8143 1.6263 0.7855 1.6250 0.8171 1.6237 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6526 0.7732 0.1608 0.1626 0.7760 0.6584 0.1615 0.7724 0.7729 0.6502 0.1604 0.7757 0.1643 0.6537 0.7704 0.6562 0.1599 0.6562 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.005870605 -457.675459276030 -0.23605 -0.00271 -0.23876 -1.24851 -0.04695 -1.29546 1.03111 0.02640 1.05751 1.68924 4.29372