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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0308,-1.1652,.4592;-.3599,-.1366,.038;1.0282,-1.1615,.3738;1.2577,3.2913,-.4931;-1.6314,-2.8148,-1.4972;-2.9461,2.576,.9611;2.6413,-1.1208,.1477;2.943,-2.0191,-.0264;-.7326,.9479,-.3824;-1.2708,1.4125,.3206;3.0444,-.8939,.9934;.0837,1.5027,-.5248;-.8656,-3.14,-1.0101;-1.217,-3.8403,-.4491;1.4771,2.3729,-.6858;1.7232,2.3771,-1.6173;-2.1757,2.2315,1.4264;-2.5408,1.5903,2.0465;-.309,-1.9198,-.1047; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 284.5041733834 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 2.127e-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 0.009 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0308,-1.1652,.4592;-.3599,-.1366,.038;1.0282,-1.1615,.3738;1.2577,3.2913,-.4931;-1.6314,-2.8148,-1.4972;-2.9461,2.576,.9611;2.6413,-1.1208,.1477;2.943,-2.0191,-.0264;-.7326,.9479,-.3824;-1.2708,1.4125,.3206;3.0444,-.8939,.9934;.0837,1.5027,-.5248;-.8656,-3.14,-1.0101;-1.217,-3.8403,-.4491;1.4771,2.3729,-.6858;1.7232,2.3771,-1.6173;-2.1757,2.2315,1.4264;-2.5408,1.5903,2.0465;-.309,-1.9198,-.1047; 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 1399 GEPOL Volume 724.7797 GEPOL Surface-area 625.9638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15836863 284.50417338 -742.66254201 -1187.91091107 445.24836905 -0.12716745 -913.39430796 455.23593933 2.00641959 30.000010511276 30.000010511276 60.000021022552 -30.106821176686 -2.679407708240 -32.786228884926 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.9461 -530.8128 -530.7963 -530.7954 -530.7612 -530.7517 -31.5985 -30.9808 -30.7556 -30.7076 -30.5889 -30.2060 -16.9975 -16.8595 -16.6387 -16.3641 -16.3420 -16.3116 -16.3083 -13.9135 -13.2052 -12.7276 -12.6687 -12.3103 -11.7176 -10.8549 -10.6730 -10.5703 -10.5193 -10.4084 3.2230 3.6982 3.9203 4.0788 6.0793 6.1272 6.1343 6.1455 6.3075 7.7855 9.4897 9.8198 10.8651 20.8968 21.4382 21.9714 22.7458 23.1090 23.5884 24.5629 24.7133 25.1664 25.6035 25.8119 26.0383 26.3296 26.6005 27.2030 27.5348 27.7753 28.7529 29.4481 31.1453 31.2804 31.3738 31.4701 31.6938 31.9757 32.1553 32.5082 34.0702 36.3562 37.2536 37.8504 46.2187 47.0160 47.0577 47.4952 47.5204 47.6697 47.8060 47.9000 47.9807 48.1198 48.1332 48.1648 48.1922 48.6480 48.6872 48.7574 49.0395 50.0805 50.3164 51.3287 53.0714 53.7771 54.4842 64.7994 64.9445 64.9694 65.2513 71.7809 72.2544 72.2929 72.4212 72.4361 73.4299 76.4120 77.0704 81.2992 686.3691 688.5430 689.9057 690.2471 696.1477 698.7017 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.929066 0.517669 0.492342 0.478139 0.479951 0.478472 -0.862158 0.479448 -0.933912 0.488944 0.479638 0.487457 -0.862288 0.480392 -0.863326 0.478427 -0.862570 0.478343 0.494098 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9291 0.4823 0.5077 0.5219 0.5200 0.5215 8.8622 0.5206 8.9339 0.5111 0.5204 0.5125 8.8623 0.5196 8.8633 0.5216 8.8626 0.5217 0.5059 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 1.0000 -0.9291 0.5177 0.4923 0.4781 0.4800 0.4785 -0.8622 0.4794 -0.9339 0.4889 0.4796 0.4875 -0.8623 0.4804 -0.8633 0.4784 -0.8626 0.4783 0.4941 1.6449 0.7389 0.7849 0.7559 0.7541 0.7554 1.7059 0.7548 1.6378 0.7876 0.7543 0.7893 1.7059 0.7538 1.7019 0.7555 1.7030 0.7556 0.7832 1.6449 0.7389 0.7849 0.7559 0.7541 0.7554 1.7059 0.7548 1.6378 0.7876 0.7543 0.7893 1.7059 0.7538 1.7019 0.7555 1.7030 0.7556 0.7832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3840 0.6014 0.5982 0.3555 0.1812 0.7567 0.7549 0.7565 0.7555 0.7554 0.6092 0.6123 0.1767 0.1750 0.7547 0.1831 0.7567 0.7567 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 14 12 13 12 18 14 15 16 17 -0.005030926 -458.123858949770 -0.83121 -0.05298 -0.88419 -0.25528 -0.11327 -0.36855 0.09771 0.01576 0.11347 0.96462 2.45188 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0344,-1.1671,.4611;-.3607,-.1352,.0556;1.0302,-1.1711,.3603;1.2576,3.292,-.4962;-1.6349,-2.8153,-1.4996;-2.9459,2.5739,.963;2.6457,-1.1151,.1515;2.942,-2.0146,-.0266;-.7282,.944,-.3808;-1.2798,1.4123,.3068;3.0468,-.8959,.9998;.0865,1.5023,-.5176;-.8665,-3.139,-1.0168;-1.217,-3.83,-.444;1.4784,2.3739,-.687;1.7202,2.3761,-1.6195;-2.1737,2.2284,1.424;-2.5358,1.5865,2.0445;-.3188,-1.9159,-.1027; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 284.5276163359 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 2.122e-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 0.023 sec Total time needed 0.028 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0344,-1.1671,.4611;-.3607,-.1352,.0556;1.0302,-1.1711,.3603;1.2576,3.292,-.4962;-1.6349,-2.8153,-1.4996;-2.9459,2.5739,.963;2.6457,-1.1151,.1515;2.942,-2.0146,-.0266;-.7282,.944,-.3808;-1.2798,1.4123,.3068;3.0468,-.8959,.9998;.0865,1.5023,-.5176;-.8665,-3.139,-1.0168;-1.217,-3.83,-.444;1.4784,2.3739,-.687;1.7202,2.3761,-1.6195;-2.1737,2.2284,1.424;-2.5358,1.5865,2.0445;-.3188,-1.9159,-.1027; 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 1400 GEPOL Volume 724.7185 GEPOL Surface-area 626.0628 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15836880 284.52761634 -742.68598514 -1187.94628697 445.26030183 -0.12738806 -913.40058715 455.24221835 2.00640571 30.000010476431 30.000010476431 60.000020952862 -30.107799940976 -2.679450495330 -32.787250436306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.9394 -530.8096 -530.7971 -530.7874 -530.7583 -530.7499 -31.6032 -30.9837 -30.7584 -30.7105 -30.5927 -30.2099 -17.0039 -16.8635 -16.6404 -16.3633 -16.3473 -16.3148 -16.3111 -13.9098 -13.1988 -12.7321 -12.6691 -12.3195 -11.7158 -10.8545 -10.6727 -10.5688 -10.5213 -10.4109 3.2257 3.7012 3.9230 4.0810 6.0830 6.1290 6.1375 6.1488 6.3118 7.7829 9.4998 9.8117 10.8862 20.8771 21.4097 22.0124 22.7595 23.1111 23.6082 24.5973 24.6911 25.1578 25.5840 25.8114 26.0509 26.3417 26.5959 27.1960 27.5450 27.7873 28.7558 29.4687 31.1577 31.2767 31.3842 31.4513 31.7068 31.9778 32.1379 32.4993 34.0762 36.3745 37.2726 37.8493 46.2216 47.0018 47.0531 47.4889 47.5197 47.6544 47.7971 47.9011 47.9750 48.1182 48.1316 48.1640 48.1886 48.6518 48.6994 48.7696 49.0344 50.1034 50.3185 51.3247 53.1074 53.7987 54.4863 64.7972 64.9628 64.9772 65.2543 71.8410 72.2788 72.2942 72.4102 72.4388 73.3916 76.4258 77.0390 81.3889 686.3749 688.5456 689.9227 690.2472 696.1613 698.7037 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.928847 0.517952 0.492318 0.478118 0.479837 0.478443 -0.862049 0.479463 -0.933962 0.488978 0.479651 0.487419 -0.862128 0.480229 -0.863249 0.478396 -0.862663 0.478240 0.493856 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9288 0.4820 0.5077 0.5219 0.5202 0.5216 8.8620 0.5205 8.9340 0.5110 0.5203 0.5126 8.8621 0.5198 8.8632 0.5216 8.8627 0.5218 0.5061 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 1.0000 -0.9288 0.5180 0.4923 0.4781 0.4798 0.4784 -0.8620 0.4795 -0.9340 0.4890 0.4797 0.4874 -0.8621 0.4802 -0.8632 0.4784 -0.8627 0.4782 0.4939 1.6445 0.7388 0.7848 0.7559 0.7542 0.7554 1.7060 0.7547 1.6378 0.7880 0.7544 0.7893 1.7063 0.7539 1.7020 0.7556 1.7031 0.7557 0.7835 1.6445 0.7388 0.7848 0.7559 0.7542 0.7554 1.7060 0.7547 1.6378 0.7880 0.7544 0.7893 1.7063 0.7539 1.7020 0.7556 1.7031 0.7557 0.7835 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3837 0.6012 0.5985 0.3557 0.1814 0.7568 0.7551 0.7565 0.7555 0.7555 0.6096 0.6123 0.1768 0.1750 0.7549 0.1831 0.7567 0.7568 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 14 12 13 12 18 14 15 16 17 -0.005031416 -458.123876421692 -0.86996 -0.05320 -0.92316 -0.25233 -0.11142 -0.36375 0.10561 0.01691 0.12252 0.99977 2.54122 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0344,-1.1671,.4611;-.3607,-.1352,.0556;1.0302,-1.1711,.3603;1.2576,3.292,-.4962;-1.6349,-2.8153,-1.4996;-2.9459,2.5739,.963;2.6457,-1.1151,.1515;2.942,-2.0146,-.0266;-.7282,.944,-.3808;-1.2798,1.4123,.3068;3.0468,-.8959,.9998;.0865,1.5023,-.5176;-.8665,-3.139,-1.0168;-1.217,-3.83,-.444;1.4784,2.3739,-.687;1.7202,2.3761,-1.6195;-2.1737,2.2284,1.424;-2.5358,1.5865,2.0445;-.3188,-1.9159,-.1027; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 284.5276163359 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 2.122e-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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0344,-1.1671,.4611;-.3607,-.1352,.0556;1.0302,-1.1711,.3603;1.2576,3.292,-.4962;-1.6349,-2.8153,-1.4996;-2.9459,2.5739,.963;2.6457,-1.1151,.1515;2.942,-2.0146,-.0266;-.7282,.944,-.3808;-1.2798,1.4123,.3068;3.0468,-.8959,.9998;.0865,1.5023,-.5176;-.8665,-3.139,-1.0168;-1.217,-3.83,-.444;1.4784,2.3739,-.687;1.7202,2.3761,-1.6195;-2.1737,2.2284,1.424;-2.5358,1.5865,2.0445;-.3188,-1.9159,-.1027; 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 1400 GEPOL Volume 724.7185 GEPOL Surface-area 626.0628 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15837683 284.52761634 -742.68599316 -1187.94680596 445.26081280 -0.12738751 -913.40111210 455.24273527 2.00640459 30.000010476577 30.000010476577 60.000020953154 -30.107814682085 -2.679451033798 -32.787265715882 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.9374 -530.8056 -530.7985 -530.7928 -530.7592 -530.7529 -31.6033 -30.9842 -30.7580 -30.7112 -30.5928 -30.2105 -17.0042 -16.8632 -16.6415 -16.3624 -16.3477 -16.3153 -16.3117 -13.9101 -13.1991 -12.7318 -12.6695 -12.3197 -11.7161 -10.8546 -10.6734 -10.5683 -10.5220 -10.4115 3.2256 3.7011 3.9229 4.0808 6.0832 6.1288 6.1375 6.1485 6.3117 7.7826 9.4994 9.8115 10.8860 20.8769 21.4097 22.0122 22.7596 23.1109 23.6081 24.5973 24.6910 25.1576 25.5838 25.8111 26.0510 26.3416 26.5957 27.1960 27.5446 27.7871 28.7558 29.4684 31.1579 31.2763 31.3839 31.4510 31.7071 31.9775 32.1376 32.4992 34.0758 36.3743 37.2721 37.8489 46.2214 47.0017 47.0529 47.4886 47.5192 47.6547 47.7970 47.9008 47.9744 48.1179 48.1323 48.1633 48.1882 48.6515 48.6997 48.7693 49.0341 50.1030 50.3183 51.3242 53.1075 53.7984 54.4860 64.7968 64.9629 64.9775 65.2540 71.8406 72.2792 72.2939 72.4100 72.4384 73.3914 76.4251 77.0390 81.3886 686.3744 688.5450 689.9222 690.2474 696.1599 698.7024 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.928815 0.517965 0.492303 0.478133 0.479820 0.478445 -0.862069 0.479470 -0.934035 0.489013 0.479659 0.487442 -0.862079 0.480206 -0.863284 0.478411 -0.862671 0.478247 0.493838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9288 0.4820 0.5077 0.5219 0.5202 0.5216 8.8621 0.5205 8.9340 0.5110 0.5203 0.5126 8.8621 0.5198 8.8633 0.5216 8.8627 0.5218 0.5062 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 1.0000 -0.9288 0.5180 0.4923 0.4781 0.4798 0.4784 -0.8621 0.4795 -0.9340 0.4890 0.4797 0.4874 -0.8621 0.4802 -0.8633 0.4784 -0.8627 0.4782 0.4938 1.6445 0.7387 0.7848 0.7559 0.7542 0.7554 1.7059 0.7547 1.6377 0.7879 0.7544 0.7893 1.7064 0.7540 1.7019 0.7555 1.7031 0.7557 0.7835 1.6445 0.7387 0.7848 0.7559 0.7542 0.7554 1.7059 0.7547 1.6377 0.7879 0.7544 0.7893 1.7064 0.7540 1.7019 0.7555 1.7031 0.7557 0.7835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3837 0.6013 0.5985 0.3557 0.1814 0.7567 0.7551 0.7565 0.7555 0.7555 0.6095 0.6123 0.1768 0.1750 0.7549 0.1832 0.7567 0.7568 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 14 12 13 12 18 14 15 16 17 -0.005031416 -458.123884448523 -0.86996 -0.05300 -0.92296 -0.25233 -0.11142 -0.36374 0.10561 0.01688 0.12249 0.99958 2.54073