Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1139,-1.2319,-.6198;-1.7596,-.3437,-.8364;-3.0495,-1.088,-.4456;-.2553,1.2932,.752;-.1305,-1.9941,1.6837;1.8632,.2051,-1.1693;-.9177,1.1938,-1.0476;-1.3033,1.8905,-1.5874;2.4479,.0755,.4708;3.122,.7562,.5596;-.0756,.9337,-1.4931;1.6606,.4407,.9352;-.9348,-1.487,1.8338;-1.3753,-1.4565,.9548;.1532,1.0437,1.598;-.2536,.1727,1.7936;1.4252,.3153,-2.0445;1.1899,-.5794,-2.3129; 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 294.2079367589 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 3.377e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1139,-1.2319,-.6198;-1.7596,-.3437,-.8364;-3.0495,-1.088,-.4456;-.2553,1.2932,.752;-.1305,-1.9941,1.6837;1.8632,.2051,-1.1693;-.9177,1.1938,-1.0476;-1.3033,1.8905,-1.5874;2.4479,.0755,.4708;3.122,.7562,.5596;-.0756,.9337,-1.4931;1.6606,.4407,.9352;-.9348,-1.487,1.8338;-1.3753,-1.4565,.9548;.1532,1.0437,1.598;-.2536,.1727,1.7936;1.4252,.3153,-2.0445;1.1899,-.5794,-2.3129; 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 1320 GEPOL Volume 708.6010 GEPOL Surface-area 584.4082 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71764284 294.20793676 -751.92557960 -1216.68542543 464.75984583 -0.05437729 -912.58517585 454.86753301 2.00626580 30.000072905785 30.000072905785 60.000145811569 -30.068607168552 -2.678239454897 -32.746846623449 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 -530.2749 -530.0929 -530.0700 -530.0329 -529.9967 -529.8284 -30.4934 -30.1910 -30.0946 -29.8379 -29.7540 -29.4449 -16.2391 -15.9222 -15.8025 -15.7977 -15.7264 -15.5529 -13.2383 -12.6951 -12.3390 -12.3139 -11.9531 -11.5166 -10.1871 -10.0324 -9.9638 -9.9515 -9.8904 -9.7504 3.1081 4.4577 4.5533 5.1382 5.4240 6.5394 8.0499 8.2436 8.7072 9.1237 9.4658 9.7993 22.4344 22.9945 23.5441 23.7422 24.1113 24.7299 25.0215 25.3767 25.8185 25.9190 26.5738 27.2093 27.6382 27.7902 28.2971 29.0961 29.1742 29.8601 31.1366 31.3474 31.6560 32.0942 32.7250 32.9223 33.6075 34.2769 34.9952 35.6040 38.3262 39.3084 45.7359 48.0973 48.1885 48.2444 48.3449 48.3954 48.5683 48.6171 48.7096 48.7429 48.7875 48.8730 49.1192 49.1955 49.2790 49.4290 49.5851 50.3368 51.5598 53.1803 53.4616 53.8885 54.5089 54.9641 68.2163 68.5442 68.7962 68.8961 69.7517 70.1760 73.8533 74.1715 74.4848 74.7662 74.8899 75.0620 686.0454 690.7864 692.1993 694.6331 694.8846 696.1702 -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 -0.913396 0.461755 0.459999 0.448122 0.456164 0.459129 -0.900728 0.469057 -0.916461 0.458817 0.468262 0.453909 -0.916669 0.455623 -0.939203 0.449060 -0.913146 0.459708 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 8.9134 0.5382 0.5400 0.5519 0.5438 0.5409 8.9007 0.5309 8.9165 0.5412 0.5317 0.5461 8.9167 0.5444 8.9392 0.5509 8.9131 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9134 0.4618 0.4600 0.4481 0.4562 0.4591 -0.9007 0.4691 -0.9165 0.4588 0.4683 0.4539 -0.9167 0.4556 -0.9392 0.4491 -0.9131 0.4597 1.6273 0.8109 0.7727 0.8186 0.7764 0.8162 1.6806 0.7656 1.6219 0.7737 0.8049 0.8235 1.6201 0.8200 1.6027 0.8249 1.6300 0.7728 1.6273 0.8109 0.7727 0.8186 0.7764 0.8162 1.6806 0.7656 1.6219 0.7737 0.8049 0.8235 1.6201 0.8200 1.6027 0.8249 1.6300 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6679 0.7743 0.1567 0.1406 0.1066 0.7115 0.7768 0.1605 0.6562 0.7631 0.6335 0.7754 0.6548 0.1690 0.1673 0.6627 0.1495 0.6779 0.7740 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005785826 -457.675846415619 -0.40524 -0.06426 -0.46950 0.34276 0.02287 0.36563 -1.28774 -0.21279 -1.50053 1.61422 4.10302 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1179,-1.2321,-.6174;-1.7579,-.3468,-.8367;-3.0509,-1.0795,-.4396;-.2559,1.2919,.7511;-.1343,-1.9981,1.6804;1.8632,.2048,-1.1682;-.9181,1.1924,-1.0482;-1.3041,1.8876,-1.5899;2.4504,.0785,.4695;3.1214,.7617,.5613;-.0758,.9313,-1.493;1.6616,.439,.9355;-.9352,-1.4877,1.8345;-1.3791,-1.4559,.9575;.1545,1.0415,1.5958;-.2524,.1708,1.7913;1.425,.3176,-2.043;1.1982,-.5771,-2.3161; 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 294.2224741687 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 3.368e-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 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1179,-1.2321,-.6174;-1.7579,-.3468,-.8367;-3.0509,-1.0795,-.4396;-.2559,1.2919,.7511;-.1343,-1.9981,1.6804;1.8632,.2048,-1.1682;-.9181,1.1924,-1.0482;-1.3041,1.8876,-1.5899;2.4504,.0785,.4695;3.1214,.7617,.5613;-.0758,.9313,-1.493;1.6616,.439,.9355;-.9352,-1.4877,1.8345;-1.3791,-1.4559,.9575;.1545,1.0415,1.5958;-.2524,.1708,1.7913;1.425,.3176,-2.043;1.1982,-.5771,-2.3161; 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 1321 GEPOL Volume 708.4012 GEPOL Surface-area 584.0555 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71768154 294.22247417 -751.94015571 -1216.71337344 464.77321773 -0.05431120 -912.59116299 454.87348145 2.00625273 30.000073163385 30.000073163385 60.000146326770 -30.069306754786 -2.678331015290 -32.747637770077 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 -530.2730 -530.0927 -530.0748 -530.0313 -529.9939 -529.8303 -30.4955 -30.1966 -30.0954 -29.8415 -29.7582 -29.4476 -16.2391 -15.9237 -15.8007 -15.7971 -15.7242 -15.5547 -13.2458 -12.6998 -12.3451 -12.3144 -11.9573 -11.5163 -10.1850 -10.0328 -9.9657 -9.9533 -9.8908 -9.7512 3.1119 4.4584 4.5566 5.1447 5.4252 6.5424 8.0560 8.2481 8.7100 9.1247 9.4766 9.8084 22.4321 22.9866 23.5390 23.7370 24.1068 24.7271 25.0244 25.3804 25.8154 25.9185 26.5791 27.2250 27.6452 27.7959 28.3029 29.0942 29.1874 29.8620 31.1420 31.3530 31.6626 32.1066 32.7353 32.9290 33.6090 34.2805 34.9915 35.6163 38.3229 39.3161 45.7419 48.0947 48.1839 48.2398 48.3409 48.3949 48.5675 48.6133 48.7090 48.7408 48.7851 48.8691 49.1205 49.1952 49.2743 49.4248 49.5806 50.3431 51.5621 53.1864 53.4657 53.8815 54.5026 54.9669 68.2286 68.5610 68.8155 68.8934 69.7672 70.1877 73.8925 74.1884 74.5034 74.7644 74.9092 75.0850 686.0516 690.7984 692.2078 694.6406 694.8948 696.1794 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 -0.913392 0.461666 0.459964 0.448143 0.456174 0.459239 -0.900971 0.468992 -0.916482 0.458787 0.468420 0.454035 -0.916553 0.455597 -0.939234 0.449169 -0.913233 0.459680 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 8.9134 0.5383 0.5400 0.5519 0.5438 0.5408 8.9010 0.5310 8.9165 0.5412 0.5316 0.5460 8.9166 0.5444 8.9392 0.5508 8.9132 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9134 0.4617 0.4600 0.4481 0.4562 0.4592 -0.9010 0.4690 -0.9165 0.4588 0.4684 0.4540 -0.9166 0.4556 -0.9392 0.4492 -0.9132 0.4597 1.6274 0.8111 0.7727 0.8186 0.7764 0.8161 1.6804 0.7657 1.6220 0.7737 0.8047 0.8233 1.6203 0.8200 1.6027 0.8248 1.6300 0.7728 1.6274 0.8111 0.7727 0.8186 0.7764 0.8161 1.6804 0.7657 1.6220 0.7737 0.8047 0.8233 1.6203 0.8200 1.6027 0.8248 1.6300 0.7728 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6679 0.7744 0.1566 0.1407 0.1066 0.7115 0.7769 0.1608 0.6559 0.7631 0.6331 0.7754 0.6545 0.1692 0.1674 0.6628 0.1496 0.6778 0.7740 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005785580 -457.675870472160 -0.40227 -0.06324 -0.46551 0.34058 0.02268 0.36326 -1.28929 -0.21163 -1.50093 1.61290 4.09966 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.128,-1.2293,-.6131;-1.7629,-.3457,-.8299;-3.0573,-1.0671,-.4265;-.2545,1.2849,.7476;-.1421,-2.0055,1.6788;1.867,.2119,-1.1667;-.9169,1.1876,-1.0516;-1.3042,1.8801,-1.596;2.4537,.0843,.4687;3.1236,.7684,.5613;-.0731,.9268,-1.4948;1.6636,.4468,.9318;-.94,-1.4919,1.8356;-1.3836,-1.4584,.9592;.1552,1.0348,1.5926;-.2501,.1633,1.7865;1.4281,.3228,-2.0418;1.2143,-.5738,-2.3168; 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 294.1996517120 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 3.352e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.128,-1.2293,-.6131;-1.7629,-.3457,-.8299;-3.0573,-1.0671,-.4265;-.2545,1.2849,.7476;-.1421,-2.0055,1.6788;1.867,.2119,-1.1667;-.9169,1.1876,-1.0516;-1.3042,1.8801,-1.596;2.4537,.0843,.4687;3.1236,.7684,.5613;-.0731,.9268,-1.4948;1.6636,.4468,.9318;-.94,-1.4919,1.8356;-1.3836,-1.4584,.9592;.1552,1.0348,1.5926;-.2501,.1633,1.7865;1.4281,.3228,-2.0418;1.2143,-.5738,-2.3168; 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 1317 GEPOL Volume 708.0774 GEPOL Surface-area 583.5858 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71774620 294.19965171 -751.91739791 -1216.66073473 464.74333681 -0.05434268 -912.59571813 454.87797193 2.00624294 30.000072380900 30.000072380900 60.000144761800 -30.069892281283 -2.678463944389 -32.748356225671 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 -530.2678 -530.0923 -530.0718 -530.0294 -529.9957 -529.8338 -30.4975 -30.2029 -30.0973 -29.8433 -29.7631 -29.4506 -16.2346 -15.9220 -15.7952 -15.7933 -15.7195 -15.5590 -13.2544 -12.7061 -12.3522 -12.3143 -11.9665 -11.5195 -10.1836 -10.0317 -9.9638 -9.9516 -9.8927 -9.7582 3.1190 4.4560 4.5629 5.1547 5.4238 6.5445 8.0649 8.2567 8.7170 9.1378 9.4952 9.8192 22.4251 22.9773 23.5355 23.7240 24.1077 24.7180 25.0257 25.3825 25.8245 25.9158 26.5819 27.2466 27.6540 27.8125 28.3214 29.1011 29.1949 29.8542 31.1597 31.3772 31.6773 32.1365 32.7447 32.9380 33.6003 34.2703 35.0010 35.6251 38.3345 39.2996 45.7524 48.0884 48.1809 48.2318 48.3381 48.3970 48.5665 48.6117 48.7113 48.7406 48.7887 48.8675 49.1240 49.1923 49.2682 49.4224 49.5727 50.3486 51.5544 53.1777 53.4702 53.8690 54.4973 54.9736 68.2595 68.6052 68.8493 68.9094 69.7860 70.2079 73.9183 74.2214 74.4904 74.7983 74.9235 75.1457 686.0607 690.8227 692.2282 694.6818 694.9117 696.2069 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 -0.913412 0.461600 0.459816 0.448267 0.456194 0.459274 -0.901370 0.468906 -0.916612 0.458690 0.468625 0.454238 -0.916344 0.455510 -0.939078 0.449172 -0.913180 0.459705 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 8.9134 0.5384 0.5402 0.5517 0.5438 0.5407 8.9014 0.5311 8.9166 0.5413 0.5314 0.5458 8.9163 0.5445 8.9391 0.5508 8.9132 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9134 0.4616 0.4598 0.4483 0.4562 0.4593 -0.9014 0.4689 -0.9166 0.4587 0.4686 0.4542 -0.9163 0.4555 -0.9391 0.4492 -0.9132 0.4597 1.6275 0.8112 0.7728 0.8185 0.7763 0.8160 1.6799 0.7658 1.6220 0.7738 0.8045 0.8230 1.6206 0.8201 1.6030 0.8249 1.6303 0.7728 1.6275 0.8112 0.7728 0.8185 0.7763 0.8160 1.6799 0.7658 1.6220 0.7738 0.8045 0.8230 1.6206 0.8201 1.6030 0.8249 1.6303 0.7728 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6679 0.7746 0.1566 0.1409 0.1066 0.7113 0.7770 0.1613 0.6553 0.7632 0.6323 0.7755 0.6538 0.1698 0.1679 0.6630 0.1498 0.6777 0.7741 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005783658 -457.675891514545 -0.38572 -0.06099 -0.44671 0.34546 0.02222 0.36768 -1.28719 -0.20973 -1.49693 1.60485 4.07919 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1452,-1.2239,-.6014;-1.771,-.3459,-.8263;-3.071,-1.047,-.4092;-.2536,1.2746,.7415;-.1525,-2.0177,1.675;1.8761,.2232,-1.1659;-.9141,1.1779,-1.0579;-1.3028,1.8686,-1.6036;2.4622,.0954,.465;3.1241,.7869,.5627;-.0685,.9183,-1.4998;1.6681,.4455,.9322;-.9452,-1.4982,1.8398;-1.3958,-1.4625,.9671;.1588,1.0241,1.5851;-.249,.1543,1.782;1.4368,.3326,-2.0416;1.2351,-.566,-2.3198; 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 294.0758194484 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 3.337e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1452,-1.2239,-.6014;-1.771,-.3459,-.8263;-3.071,-1.047,-.4092;-.2536,1.2746,.7415;-.1525,-2.0177,1.675;1.8761,.2232,-1.1659;-.9141,1.1779,-1.0579;-1.3028,1.8686,-1.6036;2.4622,.0954,.465;3.1241,.7869,.5627;-.0685,.9183,-1.4998;1.6681,.4455,.9322;-.9452,-1.4982,1.8398;-1.3958,-1.4625,.9671;.1588,1.0241,1.5851;-.249,.1543,1.782;1.4368,.3326,-2.0416;1.2351,-.566,-2.3198; 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 1318 GEPOL Volume 707.7768 GEPOL Surface-area 583.1148 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71784698 294.07581945 -751.79366643 -1216.42196135 464.62829492 -0.05423717 -912.59404169 454.87619471 2.00624709 30.000074797244 30.000074797244 60.000149594488 -30.069655115476 -2.678577105238 -32.748232220715 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 -530.2643 -530.0935 -530.0702 -530.0286 -529.9964 -529.8357 -30.4960 -30.2012 -30.0951 -29.8393 -29.7601 -29.4477 -16.2263 -15.9145 -15.7890 -15.7884 -15.7159 -15.5608 -13.2626 -12.7130 -12.3581 -12.3121 -11.9662 -11.5143 -10.1800 -10.0289 -9.9628 -9.9519 -9.8892 -9.7578 3.1276 4.4477 4.5666 5.1648 5.4132 6.5468 8.0717 8.2594 8.7217 9.1438 9.5094 9.8392 22.4172 22.9558 23.5375 23.7094 24.1037 24.7040 25.0158 25.3798 25.8026 25.9173 26.5786 27.2686 27.6570 27.8182 28.3300 29.0873 29.2183 29.8525 31.1581 31.4063 31.6775 32.1534 32.7469 32.9492 33.5795 34.2748 35.0033 35.6304 38.3237 39.3108 45.7625 48.0860 48.1832 48.2307 48.3377 48.4011 48.5659 48.6071 48.7105 48.7426 48.7933 48.8653 49.1283 49.1964 49.2640 49.4205 49.5626 50.3549 51.5577 53.1708 53.4749 53.8592 54.4716 54.9787 68.2604 68.6215 68.8507 68.8928 69.7901 70.2081 73.9221 74.2423 74.5109 74.8242 74.9347 75.2337 686.0667 690.8376 692.2429 694.7008 694.9267 696.2320 -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 -0.913523 0.461662 0.459625 0.448365 0.456161 0.459452 -0.901836 0.468755 -0.916897 0.458614 0.468785 0.454723 -0.916202 0.455553 -0.938877 0.449249 -0.913358 0.459747 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 8.9135 0.5383 0.5404 0.5516 0.5438 0.5405 8.9018 0.5312 8.9169 0.5414 0.5312 0.5453 8.9162 0.5444 8.9389 0.5508 8.9134 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9135 0.4617 0.4596 0.4484 0.4562 0.4595 -0.9018 0.4688 -0.9169 0.4586 0.4688 0.4547 -0.9162 0.4556 -0.9389 0.4492 -0.9134 0.4597 1.6274 0.8112 0.7729 0.8184 0.7763 0.8159 1.6793 0.7659 1.6221 0.7738 0.8045 0.8225 1.6209 0.8200 1.6035 0.8248 1.6304 0.7727 1.6274 0.8112 0.7729 0.8184 0.7763 0.8159 1.6793 0.7659 1.6221 0.7738 0.8045 0.8225 1.6209 0.8200 1.6035 0.8248 1.6304 0.7727 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6677 0.7748 0.1565 0.1412 0.1067 0.7111 0.7771 0.1623 0.6542 0.7633 0.6311 0.7755 0.6527 0.1709 0.1686 0.6631 0.1499 0.6775 0.7741 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005776389 -457.675926601336 -0.38882 -0.05881 -0.44763 0.34674 0.02308 0.36982 -1.28381 -0.20676 -1.49057 1.59967 4.06603 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2877,-1.1841,-.5114;-1.8293,-.3547,-.7999;-3.182,-.879,-.2647;-.2464,1.1907,.6944;-.2363,-2.1169,1.6454;1.9475,.3128,-1.1589;-.8944,1.0988,-1.1073;-1.2928,1.7754,-1.6636;2.529,.1835,.4398;3.1302,.9306,.5728;-.032,.8529,-1.5361;1.7011,.4454,.9275;-.9869,-1.5483,1.8709;-1.4907,-1.4907,1.0264;.184,.9405,1.5297;-.235,.0797,1.7471;1.5047,.4096,-2.0384;1.4083,-.5058,-2.3481; 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 292.5978291384 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 3.277e-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 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2877,-1.1841,-.5114;-1.8293,-.3547,-.7999;-3.182,-.879,-.2647;-.2464,1.1907,.6944;-.2363,-2.1169,1.6454;1.9475,.3128,-1.1589;-.8944,1.0988,-1.1073;-1.2928,1.7754,-1.6636;2.529,.1835,.4398;3.1302,.9306,.5728;-.032,.8529,-1.5361;1.7011,.4454,.9275;-.9869,-1.5483,1.8709;-1.4907,-1.4907,1.0264;.184,.9405,1.5297;-.235,.0797,1.7471;1.5047,.4096,-2.0384;1.4083,-.5058,-2.3481; 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 1321 GEPOL Volume 706.1312 GEPOL Surface-area 581.0614 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71785257 292.59782914 -750.31568171 -1213.57740451 463.26172280 -0.05386327 -912.49334221 454.77548964 2.00646992 30.000061238331 30.000061238331 60.000122476662 -30.056218397824 -2.678356671383 -32.734575069207 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 -530.2374 -530.1146 -530.1086 -530.0375 -530.0267 -529.8756 -30.4515 -30.1251 -30.0512 -29.7824 -29.6677 -29.3958 -16.1695 -15.8058 -15.6991 -15.6826 -15.6382 -15.5727 -13.3109 -12.7326 -12.3987 -12.2777 -11.9491 -11.4655 -10.1566 -9.9935 -9.9531 -9.9351 -9.8565 -9.7649 3.1480 4.3143 4.5724 5.1636 5.2725 6.5291 8.0102 8.2324 8.7174 9.1123 9.5501 9.9275 22.3410 22.8083 23.5057 23.6083 24.0734 24.5708 24.9413 25.3094 25.6338 25.9336 26.5071 27.3222 27.6301 27.8191 28.3536 28.9571 29.4071 29.8231 31.0975 31.4458 31.7121 32.1999 32.7393 33.0178 33.4082 34.2083 34.8929 35.6256 38.2425 39.2705 45.7797 48.0532 48.2176 48.2381 48.3569 48.4446 48.5673 48.6253 48.7140 48.7589 48.8471 48.8976 49.1592 49.2428 49.2731 49.4201 49.5397 50.4196 51.5736 53.0509 53.5046 53.7634 54.3152 55.0115 68.0654 68.3962 68.5300 68.7341 69.6510 70.0617 73.6727 74.2021 74.3836 74.8701 74.9505 75.7456 686.0370 690.7676 692.3005 694.7227 694.9733 696.3953 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 -0.913555 0.461601 0.458242 0.449417 0.455868 0.460460 -0.904334 0.467976 -0.918292 0.457833 0.469602 0.457887 -0.914886 0.455162 -0.937624 0.449914 -0.914641 0.459369 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 8.9136 0.5384 0.5418 0.5506 0.5441 0.5395 8.9043 0.5320 8.9183 0.5422 0.5304 0.5421 8.9149 0.5448 8.9376 0.5501 8.9146 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 -0.9136 0.4616 0.4582 0.4494 0.4559 0.4605 -0.9043 0.4680 -0.9183 0.4578 0.4696 0.4579 -0.9149 0.4552 -0.9376 0.4499 -0.9146 0.4594 1.6279 0.8106 0.7741 0.8176 0.7763 0.8153 1.6764 0.7664 1.6233 0.7745 0.8042 0.8182 1.6230 0.8198 1.6065 0.8246 1.6304 0.7730 1.6279 0.8106 0.7741 0.8176 0.7763 0.8153 1.6764 0.7664 1.6233 0.7745 0.8042 0.8182 1.6230 0.8198 1.6065 0.8246 1.6304 0.7730 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6659 0.7759 0.1560 0.1426 0.1071 0.7092 0.7779 0.1698 0.6458 0.7635 0.6241 0.7758 0.6443 0.1775 0.1733 0.6638 0.1509 0.6759 0.7746 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005715265 -457.675425430363 -0.37842 -0.04352 -0.42194 0.36640 0.03089 0.39729 -1.26874 -0.18269 -1.45143 1.56286 3.97247 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2125,-1.2035,-.5573;-1.8016,-.3479,-.8124;-3.1243,-.9723,-.3448;-.2505,1.2336,.7193;-.1924,-2.0646,1.6614;1.9109,.264,-1.1629;-.9044,1.139,-1.0821;-1.2966,1.8246,-1.6313;2.4941,.1379,.4542;3.1276,.855,.5665;-.05,.8879,-1.5169;1.684,.4477,.9285;-.965,-1.5224,1.8553;-1.4421,-1.4739,.9965;.1702,.9842,1.5595;-.2415,.1181,1.7668;1.4717,.3687,-2.041;1.314,-.5359,-2.3342; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.4644943883 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 3.300e-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 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2125,-1.2035,-.5573;-1.8016,-.3479,-.8124;-3.1243,-.9723,-.3448;-.2505,1.2336,.7193;-.1924,-2.0646,1.6614;1.9109,.264,-1.1629;-.9044,1.139,-1.0821;-1.2966,1.8246,-1.6313;2.4941,.1379,.4542;3.1276,.855,.5665;-.05,.8879,-1.5169;1.684,.4477,.9285;-.965,-1.5224,1.8553;-1.4421,-1.4739,.9965;.1702,.9842,1.5595;-.2415,.1181,1.7668;1.4717,.3687,-2.041;1.314,-.5359,-2.3342; 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 1315 GEPOL Volume 706.6306 GEPOL Surface-area 581.6114 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71810305 293.46449439 -751.18259744 -1215.23128094 464.04868350 -0.05400438 -912.56964549 454.85154243 2.00630219 30.000071431496 30.000071431496 60.000142862992 -30.066734282756 -2.678767208085 -32.745501490841 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 -530.2512 -530.0871 -530.0599 -530.0168 -530.0003 -529.8577 -30.4844 -30.1810 -30.0836 -29.8209 -29.7362 -29.4333 -16.1996 -15.8867 -15.7732 -15.7621 -15.6983 -15.5708 -13.2842 -12.7238 -12.3741 -12.2962 -11.9548 -11.4932 -10.1710 -10.0133 -9.9565 -9.9447 -9.8752 -9.7642 3.1511 4.4048 4.5797 5.1905 5.3680 6.5458 8.0806 8.2579 8.7304 9.1529 9.5498 9.8962 22.3939 22.8891 23.5502 23.6639 24.0994 24.6477 24.9873 25.3611 25.7257 25.9322 26.5527 27.3109 27.6562 27.8249 28.3436 29.0164 29.3059 29.8356 31.1530 31.4836 31.6851 32.2058 32.7547 32.9903 33.5058 34.2659 34.9838 35.6362 38.2938 39.3143 45.7873 48.0747 48.2001 48.2344 48.3431 48.4172 48.5655 48.6053 48.7076 48.7485 48.8185 48.8616 49.1426 49.2165 49.2592 49.4224 49.5419 50.3863 51.5684 53.1353 53.4941 53.8226 54.3939 54.9990 68.2408 68.6428 68.7810 68.8688 69.7589 70.1765 73.8981 74.2980 74.5036 74.9190 74.9705 75.5062 686.0788 690.8623 692.2873 694.7540 694.9632 696.3163 -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 -0.913698 0.461878 0.458951 0.448842 0.456019 0.459910 -0.903036 0.468394 -0.917587 0.458200 0.469123 0.456311 -0.915715 0.455543 -0.938485 0.449604 -0.913876 0.459621 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 8.9137 0.5381 0.5410 0.5512 0.5440 0.5401 8.9030 0.5316 8.9176 0.5418 0.5309 0.5437 8.9157 0.5445 8.9385 0.5504 8.9139 0.5404 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9137 0.4619 0.4590 0.4488 0.4560 0.4599 -0.9030 0.4684 -0.9176 0.4582 0.4691 0.4563 -0.9157 0.4555 -0.9385 0.4496 -0.9139 0.4596 1.6274 0.8109 0.7734 0.8180 0.7763 0.8157 1.6779 0.7661 1.6225 0.7742 0.8045 0.8206 1.6218 0.8198 1.6046 0.8247 1.6306 0.7727 1.6274 0.8109 0.7734 0.8180 0.7763 0.8157 1.6779 0.7661 1.6225 0.7742 0.8045 0.8206 1.6218 0.8198 1.6046 0.8247 1.6306 0.7727 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6668 0.7753 0.1563 0.1420 0.1068 0.7102 0.7775 0.1657 0.6505 0.7634 0.6278 0.7757 0.6489 0.1741 0.1709 0.6632 0.1505 0.6766 0.7742 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005746888 -457.675970870855 -0.39200 -0.05249 -0.44449 0.35655 0.02678 0.38333 -1.28240 -0.19671 -1.47911 1.59131 4.04479 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2203,-1.2006,-.5506;-1.8052,-.3492,-.8112;-3.1308,-.9659,-.3418;-.2498,1.227,.7175;-.1984,-2.07,1.6618;1.9159,.2668,-1.1641;-.9031,1.132,-1.0855;-1.2943,1.8212,-1.6307;2.4985,.1445,.4539;3.1279,.8645,.5653;-.0464,.8868,-1.5187;1.6865,.4501,.9266;-.9679,-1.525,1.8569;-1.4469,-1.4728,.9996;.1702,.9791,1.5584;-.2409,.1131,1.767;1.4781,.3709,-2.0429;1.3187,-.5322,-2.3362; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.3780986060 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 3.300e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2203,-1.2006,-.5506;-1.8052,-.3492,-.8112;-3.1308,-.9659,-.3418;-.2498,1.227,.7175;-.1984,-2.07,1.6618;1.9159,.2668,-1.1641;-.9031,1.132,-1.0855;-1.2943,1.8212,-1.6307;2.4985,.1445,.4539;3.1279,.8645,.5653;-.0464,.8868,-1.5187;1.6865,.4501,.9266;-.9679,-1.525,1.8569;-1.4469,-1.4728,.9996;.1702,.9791,1.5584;-.2409,.1131,1.767;1.4781,.3709,-2.0429;1.3187,-.5322,-2.3362; 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 1315 GEPOL Volume 706.5044 GEPOL Surface-area 581.5413 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71811724 293.37809861 -751.09621585 -1215.05969526 463.96347941 -0.05401574 -912.58436358 454.86624633 2.00626969 30.000071359205 30.000071359205 60.000142718411 -30.068398568833 -2.678880210302 -32.747278779135 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 -530.2542 -530.0904 -530.0689 -530.0232 -530.0009 -529.8529 -30.4897 -30.1898 -30.0882 -29.8260 -29.7444 -29.4370 -16.2004 -15.9012 -15.7899 -15.7727 -15.7098 -15.5724 -13.2852 -12.7277 -12.3740 -12.2946 -11.9531 -11.4933 -10.1746 -10.0173 -9.9600 -9.9479 -9.8770 -9.7649 3.1558 4.4062 4.5848 5.2001 5.3710 6.5469 8.0895 8.2588 8.7343 9.1594 9.5555 9.9008 22.3967 22.8874 23.5632 23.6627 24.1092 24.6444 24.9890 25.3621 25.7183 25.9352 26.5515 27.3056 27.6570 27.8170 28.3411 28.9961 29.3093 29.8296 31.1711 31.4971 31.6882 32.2124 32.7554 32.9909 33.5095 34.2718 34.9763 35.6288 38.2978 39.3133 45.7895 48.0710 48.2021 48.2352 48.3421 48.4130 48.5618 48.6003 48.7018 48.7442 48.8134 48.8593 49.1370 49.2133 49.2589 49.4222 49.5396 50.3897 51.5748 53.1376 53.4985 53.8229 54.3962 55.0011 68.2546 68.6643 68.8165 68.8964 69.7624 70.1726 73.9171 74.3347 74.5224 74.9402 75.0021 75.5081 686.0808 690.8632 692.2922 694.7520 694.9608 696.3127 -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 -0.914170 0.462195 0.459166 0.448735 0.456080 0.459973 -0.902885 0.468442 -0.917809 0.458321 0.469081 0.456376 -0.915988 0.455749 -0.938457 0.449609 -0.914101 0.459682 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 8.9142 0.5378 0.5408 0.5513 0.5439 0.5400 8.9029 0.5316 8.9178 0.5417 0.5309 0.5436 8.9160 0.5443 8.9385 0.5504 8.9141 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9142 0.4622 0.4592 0.4487 0.4561 0.4600 -0.9029 0.4684 -0.9178 0.4583 0.4691 0.4564 -0.9160 0.4557 -0.9385 0.4496 -0.9141 0.4597 1.6269 0.8106 0.7732 0.8181 0.7762 0.8157 1.6780 0.7660 1.6222 0.7741 0.8046 0.8206 1.6215 0.8196 1.6046 0.8248 1.6302 0.7726 1.6269 0.8106 0.7732 0.8181 0.7762 0.8157 1.6780 0.7660 1.6222 0.7741 0.8046 0.8206 1.6215 0.8196 1.6046 0.8248 1.6302 0.7726 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6665 0.7751 0.1563 0.1420 0.1067 0.7103 0.7774 0.1655 0.6506 0.7634 0.6282 0.7756 0.6490 0.1739 0.1708 0.6630 0.1506 0.6766 0.7741 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005742255 -457.675998851220 -0.39528 -0.05366 -0.44894 0.36415 0.02743 0.39158 -1.28622 -0.19704 -1.48326 1.59842 4.06287 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2324,-1.195,-.5444;-1.8131,-.3472,-.8018;-3.1412,-.9606,-.3366;-.2496,1.2179,.7176;-.2087,-2.0764,1.6652;1.9264,.2726,-1.1696;-.8994,1.123,-1.0884;-1.2889,1.8172,-1.6287;2.5051,.1562,.4531;3.1306,.8781,.5641;-.0458,.8786,-1.5247;1.6918,.4564,.9238;-.9752,-1.5286,1.8576;-1.4547,-1.472,1.0011;.1687,.9712,1.5595;-.2404,.1044,1.768;1.4885,.3734,-2.0481;1.33,-.5289,-2.3426; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.1862405798 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 3.307e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.2324,-1.195,-.5444;-1.8131,-.3472,-.8018;-3.1412,-.9606,-.3366;-.2496,1.2179,.7176;-.2087,-2.0764,1.6652;1.9264,.2726,-1.1696;-.8994,1.123,-1.0884;-1.2889,1.8172,-1.6287;2.5051,.1562,.4531;3.1306,.8781,.5641;-.0458,.8786,-1.5247;1.6918,.4564,.9238;-.9752,-1.5286,1.8576;-1.4547,-1.472,1.0011;.1687,.9712,1.5595;-.2404,.1044,1.768;1.4885,.3734,-2.0481;1.33,-.5289,-2.3426; 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 1319 GEPOL Volume 706.5029 GEPOL Surface-area 581.7364 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71808262 293.18624058 -750.90432320 -1214.67354865 463.76922545 -0.05402833 -912.60307908 454.88499646 2.00622814 30.000066801440 30.000066801440 60.000133602879 -30.070975705020 -2.679002703663 -32.749978408683 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 -530.2604 -530.0824 -530.0614 -530.0198 -529.9959 -529.8467 -30.4967 -30.2018 -30.0969 -29.8335 -29.7559 -29.4433 -16.2036 -15.9259 -15.8190 -15.7938 -15.7324 -15.5770 -13.2811 -12.7224 -12.3671 -12.2913 -11.9448 -11.4928 -10.1845 -10.0170 -9.9629 -9.9483 -9.8782 -9.7663 3.1652 4.4081 4.5949 5.2106 5.3771 6.5510 8.1076 8.2620 8.7394 9.1746 9.5667 9.9074 22.4127 22.8894 23.5900 23.6641 24.1250 24.6434 25.0000 25.3677 25.7142 25.9538 26.5607 27.2836 27.6670 27.8068 28.3401 28.9710 29.2914 29.8123 31.1998 31.5284 31.6810 32.2179 32.7586 32.9884 33.5100 34.2650 34.9625 35.6218 38.3161 39.2894 45.7939 48.0702 48.2090 48.2392 48.3442 48.4083 48.5588 48.5971 48.6938 48.7338 48.8040 48.8624 49.1293 49.2077 49.2605 49.4250 49.5391 50.4048 51.5777 53.1509 53.5029 53.8457 54.4192 55.0097 68.2816 68.7063 68.8837 68.9337 69.7735 70.1449 73.9427 74.3691 74.5546 74.9578 75.0633 75.5511 686.0924 690.8790 692.2875 694.7528 694.9548 696.2996 -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 -0.914414 0.462595 0.459315 0.448624 0.456194 0.459839 -0.902482 0.468601 -0.917813 0.458389 0.468856 0.456307 -0.916251 0.455950 -0.938794 0.449572 -0.914184 0.459697 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 8.9144 0.5374 0.5407 0.5514 0.5438 0.5402 8.9025 0.5314 8.9178 0.5416 0.5311 0.5437 8.9163 0.5441 8.9388 0.5504 8.9142 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9144 0.4626 0.4593 0.4486 0.4562 0.4598 -0.9025 0.4686 -0.9178 0.4584 0.4689 0.4563 -0.9163 0.4559 -0.9388 0.4496 -0.9142 0.4597 1.6266 0.8104 0.7731 0.8181 0.7761 0.8159 1.6783 0.7658 1.6219 0.7740 0.8050 0.8209 1.6211 0.8195 1.6039 0.8249 1.6298 0.7726 1.6266 0.8104 0.7731 0.8181 0.7761 0.8159 1.6783 0.7658 1.6219 0.7740 0.8050 0.8209 1.6211 0.8195 1.6039 0.8249 1.6298 0.7726 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6665 0.7749 0.1564 0.1417 0.1065 0.7105 0.7772 0.1647 0.6515 0.7633 0.6295 0.7756 0.6498 0.1730 0.1702 0.6626 0.1508 0.6765 0.7740 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005731361 -457.676026714175 -0.39461 -0.05647 -0.45108 0.36602 0.02712 0.39315 -1.28426 -0.19859 -1.48285 1.59902 4.06439 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.245,-1.1927,-.537;-1.8177,-.3506,-.8006;-3.1518,-.9508,-.3288;-.2495,1.2099,.7167;-.2179,-2.0838,1.665;1.9344,.2782,-1.1743;-.8979,1.1143,-1.0918;-1.2864,1.811,-1.6298;2.5118,.1661,.4519;3.1338,.8907,.563;-.0388,.8796,-1.5222;1.6964,.4623,.9204;-.981,-1.5319,1.8598;-1.465,-1.4729,1.006;.1678,.9645,1.5595;-.2397,.0969,1.7678;1.4972,.3759,-2.0532;1.341,-.5265,-2.3474; 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 292.9123123314 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 3.313e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.245,-1.1927,-.537;-1.8177,-.3506,-.8006;-3.1518,-.9508,-.3288;-.2495,1.2099,.7167;-.2179,-2.0838,1.665;1.9344,.2782,-1.1743;-.8979,1.1143,-1.0918;-1.2864,1.811,-1.6298;2.5118,.1661,.4519;3.1338,.8907,.563;-.0388,.8796,-1.5222;1.6964,.4623,.9204;-.981,-1.5319,1.8598;-1.465,-1.4729,1.006;.1678,.9645,1.5595;-.2397,.0969,1.7678;1.4972,.3759,-2.0532;1.341,-.5265,-2.3474; 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 1320 GEPOL Volume 706.6826 GEPOL Surface-area 582.0145 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71805286 292.91231233 -750.63036519 -1214.12351678 463.49315159 -0.05408700 -912.59829901 454.88024615 2.00623858 30.000064187426 30.000064187426 60.000128374851 -30.070713136483 -2.678917999350 -32.749631135832 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 -530.2621 -530.0815 -530.0535 -530.0152 -529.9906 -529.8429 -30.4935 -30.1974 -30.0953 -29.8318 -29.7533 -29.4426 -16.1994 -15.9325 -15.8249 -15.7971 -15.7373 -15.5744 -13.2774 -12.7174 -12.3644 -12.2838 -11.9374 -11.4885 -10.1858 -10.0189 -9.9592 -9.9464 -9.8744 -9.7667 3.1675 4.4019 4.5993 5.2153 5.3734 6.5494 8.1077 8.2543 8.7378 9.1721 9.5723 9.9016 22.4196 22.8965 23.5999 23.6682 24.1427 24.6379 25.0067 25.3704 25.7105 25.9616 26.5607 27.2740 27.6655 27.7973 28.3414 28.9425 29.2937 29.8035 31.2129 31.5288 31.6797 32.2144 32.7581 32.9930 33.5093 34.2531 34.9443 35.6114 38.3192 39.2863 45.7869 48.0683 48.2149 48.2484 48.3498 48.4075 48.5593 48.5980 48.6936 48.7339 48.8079 48.8645 49.1251 49.2078 49.2641 49.4290 49.5391 50.4203 51.5846 53.1543 53.5174 53.8523 54.4372 55.0099 68.2765 68.7061 68.8684 68.9343 69.7678 70.1303 73.9529 74.3795 74.5649 74.9530 75.0861 75.5055 686.0912 690.8753 692.2841 694.7502 694.9398 696.2849 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 -0.914326 0.462722 0.459396 0.448446 0.456276 0.459793 -0.902233 0.468618 -0.917692 0.458395 0.468644 0.456210 -0.916311 0.455952 -0.938953 0.449504 -0.914174 0.459732 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 8.9143 0.5373 0.5406 0.5516 0.5437 0.5402 8.9022 0.5314 8.9177 0.5416 0.5314 0.5438 8.9163 0.5440 8.9390 0.5505 8.9142 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9143 0.4627 0.4594 0.4484 0.4563 0.4598 -0.9022 0.4686 -0.9177 0.4584 0.4686 0.4562 -0.9163 0.4560 -0.9390 0.4495 -0.9142 0.4597 1.6269 0.8103 0.7731 0.8182 0.7760 0.8159 1.6785 0.7658 1.6219 0.7740 0.8053 0.8210 1.6211 0.8196 1.6034 0.8251 1.6297 0.7726 1.6269 0.8103 0.7731 0.8182 0.7760 0.8159 1.6785 0.7658 1.6219 0.7740 0.8053 0.8210 1.6211 0.8196 1.6034 0.8251 1.6297 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6666 0.7748 0.1567 0.1414 0.1062 0.7108 0.7771 0.1642 0.6520 0.7634 0.6302 0.7756 0.6505 0.1725 0.1697 0.6624 0.1511 0.6764 0.7740 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005720569 -457.676044502579 -0.38879 -0.05778 -0.44657 0.37600 0.02639 0.40238 -1.28404 -0.20013 -1.48417 1.60128 4.07013 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.245,-1.1927,-.537;-1.8177,-.3506,-.8006;-3.1518,-.9508,-.3288;-.2495,1.2099,.7167;-.2179,-2.0838,1.665;1.9344,.2782,-1.1743;-.8979,1.1143,-1.0918;-1.2864,1.811,-1.6298;2.5118,.1661,.4519;3.1338,.8907,.563;-.0388,.8796,-1.5222;1.6964,.4623,.9204;-.981,-1.5319,1.8598;-1.465,-1.4729,1.006;.1678,.9645,1.5595;-.2397,.0969,1.7678;1.4972,.3759,-2.0532;1.341,-.5265,-2.3474; 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 292.9123123314 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 3.313e-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 0.018 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.245,-1.1927,-.537;-1.8177,-.3506,-.8006;-3.1518,-.9508,-.3288;-.2495,1.2099,.7167;-.2179,-2.0838,1.665;1.9344,.2782,-1.1743;-.8979,1.1143,-1.0918;-1.2864,1.811,-1.6298;2.5118,.1661,.4519;3.1338,.8907,.563;-.0388,.8796,-1.5222;1.6964,.4623,.9204;-.981,-1.5319,1.8598;-1.465,-1.4729,1.006;.1678,.9645,1.5595;-.2397,.0969,1.7678;1.4972,.3759,-2.0532;1.341,-.5265,-2.3474; 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 1320 GEPOL Volume 706.6826 GEPOL Surface-area 582.0145 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71805801 292.91231233 -750.63037034 -1214.12369418 463.49332384 -0.05408761 -912.59838381 454.88032580 2.00623841 30.000064188157 30.000064188157 60.000128376314 -30.070719687443 -2.678918421841 -32.749638109284 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 -530.2622 -530.0795 -530.0571 -530.0136 -529.9921 -529.8425 -30.4933 -30.1978 -30.0950 -29.8317 -29.7534 -29.4422 -16.1994 -15.9328 -15.8252 -15.7973 -15.7371 -15.5738 -13.2772 -12.7172 -12.3641 -12.2837 -11.9372 -11.4886 -10.1863 -10.0182 -9.9601 -9.9457 -9.8746 -9.7664 3.1677 4.4019 4.5992 5.2154 5.3733 6.5496 8.1079 8.2543 8.7383 9.1721 9.5727 9.9019 22.4197 22.8963 23.6002 23.6682 24.1432 24.6378 25.0067 25.3704 25.7107 25.9619 26.5605 27.2734 27.6658 27.7972 28.3417 28.9427 29.2935 29.8036 31.2125 31.5288 31.6801 32.2147 32.7578 32.9933 33.5092 34.2534 34.9445 35.6111 38.3193 39.2864 45.7870 48.0684 48.2150 48.2480 48.3500 48.4076 48.5597 48.5981 48.6943 48.7336 48.8072 48.8651 49.1252 49.2079 49.2643 49.4287 49.5397 50.4207 51.5842 53.1544 53.5176 53.8528 54.4374 55.0097 68.2767 68.7062 68.8683 68.9343 69.7683 70.1302 73.9525 74.3799 74.5652 74.9531 75.0867 75.5055 686.0911 690.8748 692.2841 694.7500 694.9395 696.2853 -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 -0.914381 0.462768 0.459425 0.448430 0.456291 0.459778 -0.902227 0.468618 -0.917680 0.458383 0.468618 0.456219 -0.916345 0.455982 -0.938962 0.449498 -0.914149 0.459731 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 8.9144 0.5372 0.5406 0.5516 0.5437 0.5402 8.9022 0.5314 8.9177 0.5416 0.5314 0.5438 8.9163 0.5440 8.9390 0.5505 8.9141 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9144 0.4628 0.4594 0.4484 0.4563 0.4598 -0.9022 0.4686 -0.9177 0.4584 0.4686 0.4562 -0.9163 0.4560 -0.9390 0.4495 -0.9141 0.4597 1.6268 0.8102 0.7731 0.8182 0.7760 0.8159 1.6785 0.7658 1.6219 0.7740 0.8054 0.8210 1.6211 0.8196 1.6034 0.8251 1.6298 0.7726 1.6268 0.8102 0.7731 0.8182 0.7760 0.8159 1.6785 0.7658 1.6219 0.7740 0.8054 0.8210 1.6211 0.8196 1.6034 0.8251 1.6298 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6666 0.7748 0.1567 0.1413 0.1062 0.7108 0.7771 0.1642 0.6520 0.7634 0.6303 0.7756 0.6505 0.1725 0.1696 0.6624 0.1511 0.6764 0.7740 0 1 0 2 0 13 1 6 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005720569 -457.676049653057 -0.38879 -0.05790 -0.44669 0.37600 0.02631 0.40231 -1.28404 -0.20022 -1.48426 1.60138 4.07038