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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3727,.3462,.0806;-2.2043,-.0265,.5353;-1.0401,-.3026,-.6387;3.519,.579,.7772;-.8358,-1.0022,-2.522;2.4281,-.1242,-1.1898;.4423,.6982,1.7899;1.2932,.7831,1.3039;-3.4886,-.5288,1.2311;-4.1759,.1258,1.0755;.5339,-.0969,2.3232;-3.3428,-.5037,2.1839;-.4775,-1.2604,-1.6743;.4856,-1.0783,-1.7487;2.7252,.8839,.3269;2.919,1.7899,.0677;2.2081,-.6707,-1.9581;2.1109,-.0384,-2.6755;-.6294,.476,.7864; 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 290.6776240603 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 2.570e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3727,.3462,.0806;-2.2043,-.0265,.5353;-1.0401,-.3026,-.6387;3.519,.579,.7772;-.8358,-1.0022,-2.522;2.4281,-.1242,-1.1898;.4423,.6982,1.7899;1.2932,.7831,1.3039;-3.4886,-.5288,1.2311;-4.1759,.1258,1.0755;.5339,-.0969,2.3232;-3.3428,-.5037,2.1839;-.4775,-1.2604,-1.6743;.4856,-1.0783,-1.7487;2.7252,.8839,.3269;2.919,1.7899,.0677;2.2081,-.6707,-1.9581;2.1109,-.0384,-2.6755;-.6294,.476,.7864; 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 1389 GEPOL Volume 720.2053 GEPOL Surface-area 605.4740 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16695716 290.67762406 -748.84458122 -1199.20006020 450.35547898 -0.13714324 -913.42942585 455.26246869 2.00637981 29.999983746038 29.999983746038 59.999967492076 -30.110791819053 -2.680720110812 -32.791511929865 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 -531.5501 -531.0303 -531.0079 -530.6781 -530.5719 -530.2528 -32.0538 -31.0590 -30.9203 -30.6718 -30.4201 -30.1263 -17.4067 -17.3294 -16.6018 -16.5465 -16.4419 -16.2837 -16.0592 -13.6979 -13.3317 -12.9211 -12.5716 -12.3175 -12.0165 -10.9721 -10.7688 -10.5881 -10.4916 -10.1718 2.9625 3.6620 4.1280 4.6746 5.4056 6.0757 6.0824 6.7448 7.7757 8.3959 8.9424 10.0064 10.1685 20.9210 21.5507 22.0112 22.9757 23.3090 23.6647 24.0523 25.0371 25.4107 25.5066 26.0072 26.4547 26.7752 27.2060 27.5396 27.9450 28.0488 29.1786 30.2583 30.5429 31.2766 31.4376 31.8165 31.9368 32.4205 32.6782 33.4067 34.0198 35.4694 37.3395 38.5814 46.6037 46.6549 46.8180 47.1486 47.5436 47.6422 47.8130 47.8825 47.9025 47.9171 48.1390 48.1629 48.3220 48.6005 48.6146 49.1108 49.3744 50.1663 51.2012 52.3676 53.0362 53.3374 54.3620 64.8009 64.8702 67.3179 68.5090 69.0393 72.1807 72.2071 73.0370 73.7683 74.3972 74.6406 77.9367 78.7027 686.8322 687.8622 691.0690 693.9003 694.6531 697.8436 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 -0.904921 0.510839 0.509274 0.487575 0.474259 0.464812 -0.898796 0.483159 -0.857446 0.485883 0.477216 0.485719 -0.899379 0.470583 -0.844954 0.487195 -0.903763 0.461908 0.510836 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 8.9049 0.4892 0.4907 0.5124 0.5257 0.5352 8.8988 0.5168 8.8574 0.5141 0.5228 0.5143 8.8994 0.5294 8.8450 0.5128 8.9038 0.5381 0.4892 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 -0.9049 0.5108 0.5093 0.4876 0.4743 0.4648 -0.8988 0.4832 -0.8574 0.4859 0.4772 0.4857 -0.8994 0.4706 -0.8450 0.4872 -0.9038 0.4619 0.5108 1.6777 0.7662 0.7696 0.7464 0.7595 0.8030 1.6741 0.7875 1.7220 0.7485 0.7575 0.7490 1.6692 0.8055 1.7649 0.7466 1.6428 0.7708 0.7652 1.6777 0.7662 0.7696 0.7464 0.7595 0.8030 1.6741 0.7875 1.7220 0.7485 0.7575 0.7490 1.6692 0.8055 1.7649 0.7466 1.6428 0.7708 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5561 0.5387 0.5271 0.2087 0.2289 0.7460 0.7603 0.1140 0.6898 0.6490 0.7574 0.2367 0.1372 0.7493 0.7495 0.6492 0.1563 0.7461 0.7720 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005465208 -458.128379957990 0.80955 -0.56523 0.24432 1.42877 0.23741 1.66618 0.59382 0.40626 1.00009 1.95858 4.97831 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3666,.3494,.0808;-2.2024,-.017,.5328;-1.0258,-.317,-.6218;3.5135,.5808,.7832;-.8478,-1.0039,-2.5199;2.4161,-.1371,-1.1828;.4448,.7035,1.7916;1.2944,.7797,1.3015;-3.4846,-.5287,1.2254;-4.1789,.1223,1.0732;.5306,-.096,2.3223;-3.3388,-.5079,2.1785;-.4731,-1.2578,-1.67;.4901,-1.0758,-1.7582;2.7246,.8825,.319;2.9167,1.7932,.0693;2.1821,-.6712,-1.963;2.1334,-.0318,-2.682;-.6301,.4823,.7949; 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 290.9210904131 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.562e-02 Time for diagonalization 0.004 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 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3666,.3494,.0808;-2.2024,-.017,.5328;-1.0258,-.317,-.6218;3.5135,.5808,.7832;-.8478,-1.0039,-2.5199;2.4161,-.1371,-1.1828;.4448,.7035,1.7916;1.2944,.7797,1.3015;-3.4846,-.5287,1.2254;-4.1789,.1223,1.0732;.5306,-.096,2.3223;-3.3388,-.5079,2.1785;-.4731,-1.2578,-1.67;.4901,-1.0758,-1.7582;2.7246,.8825,.319;2.9167,1.7932,.0693;2.1821,-.6712,-1.963;2.1334,-.0318,-2.682;-.6301,.4823,.7949; 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 1396 GEPOL Volume 720.3226 GEPOL Surface-area 605.3666 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -458.16760612 290.92109041 -749.08869654 -1199.75251422 450.66381768 -0.13662845 -913.39618884 455.22858271 2.00645615 29.999982377409 29.999982377409 59.999964754818 -30.105972777757 -2.680673620559 -32.786646398316 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 -531.5414 -531.0553 -531.0145 -530.6922 -530.5835 -530.2879 -32.0338 -31.0492 -30.9040 -30.6409 -30.4030 -30.0809 -17.3805 -17.2947 -16.5846 -16.5331 -16.4346 -16.2512 -16.0398 -13.7013 -13.3457 -12.9230 -12.5604 -12.3215 -11.9970 -10.9653 -10.7704 -10.5881 -10.4737 -10.1683 2.9498 3.6500 4.1210 4.6547 5.3486 6.0559 6.0675 6.7411 7.7899 8.3950 8.9612 10.0215 10.1913 20.9088 21.5620 21.9805 22.9326 23.3320 23.6621 24.0377 24.9926 25.3871 25.4726 25.9894 26.4244 26.7508 27.2113 27.5116 27.9021 28.0608 29.1741 30.2453 30.5686 31.2539 31.4370 31.7994 31.9788 32.4338 32.6628 33.3939 34.0221 35.4436 37.3175 38.4940 46.6183 46.6743 46.8109 47.1507 47.5544 47.6468 47.8411 47.8920 47.9120 47.9472 48.1393 48.1505 48.3514 48.5980 48.6207 49.0749 49.3846 50.1363 51.2634 52.4034 53.0443 53.3680 54.2487 64.7223 64.8512 67.2890 68.4542 68.9581 72.1354 72.1375 73.0886 73.7574 74.3867 74.6906 77.9953 78.7300 686.8346 687.8452 691.0577 693.9150 694.7768 697.8938 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 -0.905743 0.510254 0.508986 0.487806 0.474079 0.465907 -0.898441 0.483037 -0.857604 0.486009 0.477399 0.485642 -0.902268 0.472389 -0.844814 0.487490 -0.903301 0.462734 0.510437 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 8.9057 0.4897 0.4910 0.5122 0.5259 0.5341 8.8984 0.5170 8.8576 0.5140 0.5226 0.5144 8.9023 0.5276 8.8448 0.5125 8.9033 0.5373 0.4896 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 -0.9057 0.5103 0.5090 0.4878 0.4741 0.4659 -0.8984 0.4830 -0.8576 0.4860 0.4774 0.4856 -0.9023 0.4724 -0.8448 0.4875 -0.9033 0.4627 0.5104 1.6769 0.7668 0.7692 0.7462 0.7600 0.8016 1.6746 0.7876 1.7217 0.7485 0.7573 0.7491 1.6653 0.8039 1.7655 0.7464 1.6451 0.7702 0.7653 1.6769 0.7668 0.7692 0.7462 0.7600 0.8016 1.6746 0.7876 1.7217 0.7485 0.7573 0.7491 1.6653 0.8039 1.7655 0.7464 1.6451 0.7702 0.7653 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5570 0.5366 0.5269 0.2085 0.2306 0.7457 0.7604 0.1146 0.6874 0.6490 0.7572 0.2372 0.1373 0.7492 0.7495 0.6430 0.1607 0.7458 0.7712 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005472271 -458.128825916161 0.83465 -0.53793 0.29672 1.40481 0.23976 1.64457 0.62598 0.40495 1.03093 1.96353 4.99091 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3578,.3587,.0813;-2.1921,-.014,.5306;-1.01,-.3054,-.6247;3.5053,.5777,.7879;-.8637,-1.0164,-2.5041;2.3937,-.1395,-1.1786;.446,.7082,1.798;1.2939,.782,1.3044;-3.4779,-.532,1.215;-4.1775,.1159,1.0669;.5292,-.0973,2.3218;-3.3329,-.5165,2.1684;-.4661,-1.2546,-1.6553;.4968,-1.0634,-1.766;2.7206,.8761,.3125;2.9118,1.79,.0696;2.1545,-.6718,-1.9625;2.1451,-.035,-2.6881;-.6206,.4865,.7975; 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 291.4729978763 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 2.534e-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 0.013 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3578,.3587,.0813;-2.1921,-.014,.5306;-1.01,-.3054,-.6247;3.5053,.5777,.7879;-.8637,-1.0164,-2.5041;2.3937,-.1395,-1.1786;.446,.7082,1.798;1.2939,.782,1.3044;-3.4779,-.532,1.215;-4.1775,.1159,1.0669;.5292,-.0973,2.3218;-3.3329,-.5165,2.1684;-.4661,-1.2546,-1.6553;.4968,-1.0634,-1.766;2.7206,.8761,.3125;2.9118,1.79,.0696;2.1545,-.6718,-1.9625;2.1451,-.035,-2.6881;-.6206,.4865,.7975; 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 1391 GEPOL Volume 719.7593 GEPOL Surface-area 604.4277 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16802652 291.47299788 -749.64102439 -1200.88914223 451.24811784 -0.13648702 -913.37300588 455.20497936 2.00650926 29.999984953263 29.999984953263 59.999969906526 -30.102892448946 -2.680911251804 -32.783803700750 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 -531.5093 -531.0688 -531.0100 -530.7031 -530.5713 -530.3205 -32.0000 -31.0475 -30.8897 -30.6268 -30.3894 -30.0521 -17.3564 -17.2490 -16.5735 -16.5195 -16.4298 -16.2261 -16.0397 -13.6997 -13.3627 -12.9249 -12.5570 -12.3188 -11.9741 -10.9547 -10.7742 -10.5872 -10.4547 -10.1743 2.9436 3.6461 4.1252 4.6451 5.3096 6.0414 6.0620 6.7522 7.8232 8.3959 9.0265 10.0396 10.2423 20.8845 21.5479 21.9560 22.9357 23.3135 23.6811 24.0097 24.9439 25.3806 25.4590 25.9661 26.4151 26.7336 27.2059 27.4904 27.8895 28.0592 29.2207 30.2810 30.5876 31.2474 31.4330 31.7789 32.0155 32.5294 32.6549 33.3749 34.0412 35.3979 37.3249 38.4985 46.6441 46.7076 46.8238 47.1634 47.5666 47.6527 47.8691 47.9033 47.9158 47.9601 48.1342 48.1398 48.3768 48.5780 48.6286 49.0815 49.4318 50.1244 51.2536 52.4007 53.0383 53.3987 54.1174 64.6764 64.8371 67.3941 68.4035 68.9969 72.0785 72.1090 73.1373 73.7289 74.3462 74.9918 78.1363 78.7850 686.8612 687.8476 691.0914 693.9698 695.0064 697.9783 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 -0.907272 0.509617 0.508463 0.488042 0.473512 0.467253 -0.897800 0.483022 -0.857716 0.485891 0.477569 0.485475 -0.904970 0.474408 -0.844552 0.487754 -0.902477 0.463861 0.509921 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 8.9073 0.4904 0.4915 0.5120 0.5265 0.5327 8.8978 0.5170 8.8577 0.5141 0.5224 0.5145 8.9050 0.5256 8.8446 0.5122 8.9025 0.5361 0.4901 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 -0.9073 0.5096 0.5085 0.4880 0.4735 0.4673 -0.8978 0.4830 -0.8577 0.4859 0.4776 0.4855 -0.9050 0.4744 -0.8446 0.4878 -0.9025 0.4639 0.5099 1.6743 0.7674 0.7693 0.7460 0.7606 0.8002 1.6757 0.7875 1.7212 0.7487 0.7572 0.7492 1.6623 0.8018 1.7664 0.7462 1.6483 0.7692 0.7654 1.6743 0.7674 0.7693 0.7460 0.7606 0.8002 1.6757 0.7875 1.7212 0.7487 0.7572 0.7492 1.6623 0.8018 1.7664 0.7462 1.6483 0.7692 0.7654 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5583 0.5327 0.5262 0.2077 0.2345 0.7455 0.7608 0.1157 0.6846 0.6490 0.7571 0.2381 0.1372 0.7493 0.7496 0.6347 0.1668 0.7456 0.7702 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005490353 -458.129024906361 0.85519 -0.49892 0.35628 1.38682 0.24018 1.62700 0.61259 0.39576 1.00835 1.94701 4.94890 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3486,.3663,.0791;-2.1851,-.0051,.5243;-.9942,-.3075,-.62;3.496,.5712,.7866;-.8701,-1.02,-2.4864;2.3741,-.1388,-1.1774;.4474,.7122,1.8036;1.294,.7823,1.307;-3.4706,-.5354,1.2036;-4.1745,.1089,1.0601;.5279,-.0963,2.3234;-3.3263,-.5257,2.1571;-.4572,-1.2495,-1.6428;.5061,-1.0472,-1.767;2.7143,.8684,.3057;2.9057,1.7833,.0667;2.1328,-.6719,-1.9609;2.1428,-.0411,-2.6899;-.6162,.4952,.802; 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 292.1623326510 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 2.507e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3486,.3663,.0791;-2.1851,-.0051,.5243;-.9942,-.3075,-.62;3.496,.5712,.7866;-.8701,-1.02,-2.4864;2.3741,-.1388,-1.1774;.4474,.7122,1.8036;1.294,.7823,1.307;-3.4706,-.5354,1.2036;-4.1745,.1089,1.0601;.5279,-.0963,2.3234;-3.3263,-.5257,2.1571;-.4572,-1.2495,-1.6428;.5061,-1.0472,-1.767;2.7143,.8684,.3057;2.9057,1.7833,.0667;2.1328,-.6719,-1.9609;2.1428,-.0411,-2.6899;-.6162,.4952,.802; 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 1392 GEPOL Volume 718.5531 GEPOL Surface-area 602.8083 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16831831 292.16233265 -750.33065096 -1202.26390551 451.93325455 -0.13649918 -913.37368018 455.20536187 2.00650905 29.999988209706 29.999988209706 59.999976419412 -30.103188231026 -2.681442701343 -32.784630932369 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 -531.4776 -531.0748 -531.0000 -530.7049 -530.5395 -530.3353 -31.9676 -31.0578 -30.8827 -30.6353 -30.3885 -30.0504 -17.3233 -17.2112 -16.5763 -16.5126 -16.4303 -16.2285 -16.0737 -13.7057 -13.3797 -12.9276 -12.5561 -12.3220 -11.9609 -10.9430 -10.7810 -10.5841 -10.4331 -10.1865 2.9480 3.6498 4.1465 4.6488 5.3151 6.0385 6.0649 6.7761 7.8696 8.4118 9.1126 10.0498 10.3037 20.8637 21.5537 21.9096 22.9191 23.3086 23.6978 23.9842 24.9035 25.3716 25.4754 25.9573 26.4273 26.7237 27.2156 27.4936 27.9018 28.0562 29.2653 30.3292 30.6120 31.2504 31.4453 31.7778 32.0459 32.6284 32.6909 33.3980 34.0624 35.4184 37.3213 38.4850 46.6739 46.7366 46.8505 47.1686 47.5700 47.6532 47.8766 47.9101 47.9149 47.9861 48.1101 48.1337 48.3940 48.5406 48.6394 49.0972 49.4648 50.1117 51.2348 52.4008 53.0198 53.4281 54.0145 64.6740 64.8514 67.5526 68.4123 69.1181 72.0641 72.1189 73.2251 73.7988 74.3449 75.3638 78.2377 78.8831 686.9044 687.8788 691.1529 694.0428 695.2397 698.0568 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 -0.909035 0.508797 0.508339 0.488311 0.473053 0.468706 -0.897416 0.483089 -0.857815 0.485662 0.477594 0.485245 -0.907325 0.476283 -0.844317 0.488026 -0.901608 0.464975 0.509435 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 8.9090 0.4912 0.4917 0.5117 0.5269 0.5313 8.8974 0.5169 8.8578 0.5143 0.5224 0.5148 8.9073 0.5237 8.8443 0.5120 8.9016 0.5350 0.4906 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 -0.9090 0.5088 0.5083 0.4883 0.4731 0.4687 -0.8974 0.4831 -0.8578 0.4857 0.4776 0.4852 -0.9073 0.4763 -0.8443 0.4880 -0.9016 0.4650 0.5094 1.6718 0.7682 0.7685 0.7457 0.7610 0.7988 1.6762 0.7873 1.7208 0.7489 0.7571 0.7494 1.6593 0.7997 1.7674 0.7459 1.6516 0.7682 0.7655 1.6718 0.7682 0.7685 0.7457 0.7610 0.7988 1.6762 0.7873 1.7208 0.7489 0.7571 0.7494 1.6593 0.7997 1.7674 0.7459 1.6516 0.7682 0.7655 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5601 0.5279 0.5261 0.2068 0.2386 0.7452 0.7610 0.1170 0.6818 0.6488 0.7571 0.2385 0.1373 0.7495 0.7498 0.6263 0.1731 0.7454 0.7691 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005513195 -458.129140707909 0.85849 -0.45907 0.39941 1.37245 0.24006 1.61252 0.61434 0.38166 0.99600 1.93695 4.92332 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3396,.3784,.078;-2.1754,.0028,.5186;-.9816,-.2963,-.6241;3.4859,.5613,.7792;-.8742,-1.0254,-2.467;2.3598,-.1368,-1.1768;.4488,.7159,1.8113;1.2941,.7832,1.3122;-3.4627,-.5417,1.1905;-4.1694,.0997,1.0523;.5267,-.095,2.327;-3.3195,-.5398,2.1442;-.4543,-1.2422,-1.6263;.511,-1.0387,-1.7607;2.7051,.8611,.2998;2.8987,1.775,.0609;2.1107,-.67,-1.9571;2.1437,-.0472,-2.6916;-.6098,.505,.8046; 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 292.9239270936 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 2.465e-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 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.3396,.3784,.078;-2.1754,.0028,.5186;-.9816,-.2963,-.6241;3.4859,.5613,.7792;-.8742,-1.0254,-2.467;2.3598,-.1368,-1.1768;.4488,.7159,1.8113;1.2941,.7832,1.3122;-3.4627,-.5417,1.1905;-4.1694,.0997,1.0523;.5267,-.095,2.327;-3.3195,-.5398,2.1442;-.4543,-1.2422,-1.6263;.511,-1.0387,-1.7607;2.7051,.8611,.2998;2.8987,1.775,.0609;2.1107,-.67,-1.9571;2.1437,-.0472,-2.6916;-.6098,.505,.8046; 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 1390 GEPOL Volume 717.2218 GEPOL Surface-area 601.1053 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16850549 292.92392709 -751.09243258 -1203.77884626 452.68641368 -0.13626244 -913.38653154 455.21802605 2.00648146 29.999993153232 29.999993153232 59.999986306464 -30.105171468076 -2.682075384187 -32.787246852263 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 -531.4397 -531.0790 -530.9874 -530.7020 -530.5160 -530.3517 -31.9397 -31.0746 -30.8788 -30.6558 -30.3933 -30.0561 -17.2945 -17.1880 -16.5915 -16.5083 -16.4335 -16.2579 -16.1040 -13.7166 -13.3957 -12.9338 -12.5526 -12.3258 -11.9427 -10.9318 -10.7876 -10.5793 -10.4254 -10.1963 2.9573 3.6575 4.1743 4.6584 5.3249 6.0429 6.0725 6.8087 7.9177 8.4335 9.1970 10.0606 10.3829 20.8384 21.5419 21.8796 22.9236 23.2930 23.7134 23.9494 24.8445 25.3652 25.5080 25.9440 26.4495 26.7254 27.2189 27.4900 27.8953 28.0609 29.3215 30.3817 30.6304 31.2570 31.4543 31.7841 32.0738 32.6724 32.7997 33.4125 34.0887 35.4222 37.3348 38.4865 46.7066 46.7580 46.8855 47.1793 47.5662 47.6564 47.8712 47.9159 47.9207 47.9900 48.0767 48.1329 48.3987 48.5144 48.6476 49.1135 49.5168 50.1061 51.2145 52.3985 53.0112 53.4538 53.9390 64.6985 64.8709 67.6847 68.4470 69.2796 72.0874 72.1431 73.3196 73.8762 74.3644 75.7247 78.3458 79.0801 686.9479 687.9129 691.2220 694.1133 695.4340 698.1406 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 -0.910587 0.507906 0.508383 0.488588 0.472898 0.470070 -0.897271 0.483193 -0.857991 0.485343 0.477520 0.484943 -0.908771 0.478108 -0.844098 0.488317 -0.901400 0.465952 0.508898 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 8.9106 0.4921 0.4916 0.5114 0.5271 0.5299 8.8973 0.5168 8.8580 0.5147 0.5225 0.5151 8.9088 0.5219 8.8441 0.5117 8.9014 0.5340 0.4911 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 -0.9106 0.5079 0.5084 0.4886 0.4729 0.4701 -0.8973 0.4832 -0.8580 0.4853 0.4775 0.4849 -0.9088 0.4781 -0.8441 0.4883 -0.9014 0.4660 0.5089 1.6692 0.7692 0.7677 0.7454 0.7611 0.7977 1.6765 0.7871 1.7201 0.7492 0.7572 0.7497 1.6579 0.7977 1.7684 0.7456 1.6533 0.7674 0.7659 1.6692 0.7692 0.7677 0.7454 0.7611 0.7977 1.6765 0.7871 1.7201 0.7492 0.7572 0.7497 1.6579 0.7977 1.7684 0.7456 1.6533 0.7674 0.7659 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5622 0.5224 0.5263 0.2056 0.2433 0.7449 0.7609 0.1185 0.6790 0.6487 0.7571 0.2387 0.1372 0.7499 0.7501 0.6194 0.1778 0.7451 0.7682 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005536364 -458.129201619446 0.88467 -0.42036 0.46430 1.34258 0.23722 1.57980 0.59398 0.36165 0.95563 1.90383 4.83916 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.338,.3833,.0781;-2.1731,.0069,.5177;-.9811,-.2932,-.6252;3.4846,.5561,.7732;-.8752,-1.0279,-2.4628;2.361,-.1351,-1.1776;.4494,.7175,1.8143;1.2947,.7839,1.315;-3.4615,-.5449,1.1861;-4.1683,.0963,1.0502;.5262,-.0932,2.3299;-3.3187,-.547,2.1398;-.4557,-1.2382,-1.6215;.5098,-1.0355,-1.7567;2.702,.859,.2993;2.8971,1.7716,.0576;2.1144,-.6697,-1.9565;2.14,-.0503,-2.6912;-.6095,.5096,.805; 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 293.0240886838 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 2.458e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.338,.3833,.0781;-2.1731,.0069,.5177;-.9811,-.2932,-.6252;3.4846,.5561,.7732;-.8752,-1.0279,-2.4628;2.361,-.1351,-1.1776;.4494,.7175,1.8143;1.2947,.7839,1.315;-3.4615,-.5449,1.1861;-4.1683,.0963,1.0502;.5262,-.0932,2.3299;-3.3187,-.547,2.1398;-.4557,-1.2382,-1.6215;.5098,-1.0355,-1.7567;2.702,.859,.2993;2.8971,1.7716,.0576;2.1144,-.6697,-1.9565;2.14,-.0503,-2.6912;-.6095,.5096,.805; 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 1390 GEPOL Volume 716.9324 GEPOL Surface-area 600.7493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -458.16851995 293.02408868 -751.19260863 -1203.96877025 452.77616162 -0.13625518 -913.39906715 455.23054720 2.00645381 29.999994420291 29.999994420291 59.999988840582 -30.106729541268 -2.682201024700 -32.788930565968 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 -531.4215 -531.0852 -530.9824 -530.6969 -530.5314 -530.3564 -31.9354 -31.0813 -30.8791 -30.6673 -30.3959 -30.0785 -17.2852 -17.1892 -16.6018 -16.5092 -16.4348 -16.2738 -16.1331 -13.7206 -13.3959 -12.9305 -12.5561 -12.3240 -11.9454 -10.9296 -10.7903 -10.5763 -10.4330 -10.2070 2.9610 3.6607 4.1789 4.6634 5.3390 6.0449 6.0764 6.8162 7.9311 8.4395 9.1905 10.0605 10.3882 20.8360 21.5416 21.8819 22.9255 23.3027 23.7174 23.9633 24.8428 25.3636 25.5175 25.9331 26.4566 26.7271 27.2231 27.4934 27.8937 28.0577 29.3245 30.3893 30.6363 31.2635 31.4584 31.7942 32.0762 32.6837 32.7919 33.4236 34.0906 35.4242 37.3397 38.4921 46.7161 46.7567 46.8919 47.1743 47.5605 47.6562 47.8630 47.9107 47.9228 47.9826 48.0790 48.1364 48.3873 48.4975 48.6512 49.1045 49.5251 50.1034 51.2111 52.3999 53.0195 53.4435 53.9415 64.7080 64.8811 67.7228 68.4738 69.3253 72.0994 72.1576 73.3414 73.9364 74.3818 75.6373 78.3443 79.1418 686.9476 687.9182 691.2351 694.1257 695.4075 698.1575 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 -0.910305 0.507545 0.508646 0.488737 0.473352 0.470272 -0.897527 0.483245 -0.858118 0.485207 0.477385 0.484820 -0.908256 0.478259 -0.844220 0.488460 -0.902127 0.465974 0.508649 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 8.9103 0.4925 0.4914 0.5113 0.5266 0.5297 8.8975 0.5168 8.8581 0.5148 0.5226 0.5152 8.9083 0.5217 8.8442 0.5115 8.9021 0.5340 0.4914 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 -0.9103 0.5075 0.5086 0.4887 0.4734 0.4703 -0.8975 0.4832 -0.8581 0.4852 0.4774 0.4848 -0.9083 0.4783 -0.8442 0.4885 -0.9021 0.4660 0.5086 1.6696 0.7696 0.7670 0.7453 0.7607 0.7977 1.6760 0.7870 1.7198 0.7493 0.7573 0.7498 1.6588 0.7976 1.7684 0.7455 1.6524 0.7673 0.7663 1.6696 0.7696 0.7670 0.7453 0.7607 0.7977 1.6760 0.7870 1.7198 0.7493 0.7573 0.7498 1.6588 0.7976 1.7684 0.7455 1.6524 0.7673 0.7663 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5632 0.5209 0.5272 0.2051 0.2441 0.7448 0.7605 0.1189 0.6786 0.6487 0.7573 0.2382 0.1371 0.7500 0.7502 0.6196 0.1775 0.7449 0.7681 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005539427 -458.129222785302 0.87793 -0.41887 0.45907 1.32806 0.23508 1.56314 0.58448 0.35344 0.93792 1.87985 4.77821 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.336,.3906,.0786;-2.1706,.0128,.516;-.9793,-.2889,-.6252;3.4829,.5508,.7675;-.8808,-1.0311,-2.4572;2.3622,-.135,-1.1776;.451,.7207,1.8186;1.2957,.7851,1.3181;-3.4598,-.5502,1.1808;-4.168,.0897,1.0476;.5258,-.0903,2.3337;-3.3173,-.557,2.1344;-.4589,-1.2325,-1.6152;.5061,-1.0306,-1.7539;2.6989,.856,.2971;2.8948,1.7678,.0537;2.1121,-.6701,-1.9547;2.1492,-.0547,-2.6943;-.6102,.5163,.8069; 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 293.1380778308 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 2.448e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.336,.3906,.0786;-2.1706,.0128,.516;-.9793,-.2889,-.6252;3.4829,.5508,.7675;-.8808,-1.0311,-2.4572;2.3622,-.135,-1.1776;.451,.7207,1.8186;1.2957,.7851,1.3181;-3.4598,-.5502,1.1808;-4.168,.0897,1.0476;.5258,-.0903,2.3337;-3.3173,-.557,2.1344;-.4589,-1.2325,-1.6152;.5061,-1.0306,-1.7539;2.6989,.856,.2971;2.8948,1.7678,.0537;2.1121,-.6701,-1.9547;2.1492,-.0547,-2.6943;-.6102,.5163,.8069; 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 1389 GEPOL Volume 716.7464 GEPOL Surface-area 600.4206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16855623 293.13807783 -751.30663406 -1204.20186086 452.89522680 -0.13606744 -913.39643024 455.22787401 2.00645980 29.999997178251 29.999997178251 59.999994356501 -30.106604991682 -2.682246956146 -32.788851947828 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 -531.4199 -531.0854 -530.9748 -530.6883 -530.5431 -530.3425 -31.9338 -31.0819 -30.8758 -30.6668 -30.3900 -30.0746 -17.2755 -17.1916 -16.6062 -16.5066 -16.4310 -16.2903 -16.1260 -13.7252 -13.3918 -12.9266 -12.5526 -12.3213 -11.9391 -10.9259 -10.7873 -10.5725 -10.4391 -10.2023 2.9634 3.6626 4.1819 4.6648 5.3291 6.0448 6.0806 6.8222 7.9432 8.4436 9.2009 10.0522 10.4006 20.8323 21.5409 21.8859 22.9259 23.3149 23.7197 23.9593 24.8317 25.3625 25.5261 25.9167 26.4596 26.7291 27.2286 27.4877 27.8787 28.0548 29.3310 30.3989 30.6446 31.2671 31.4643 31.7929 32.0797 32.6973 32.8065 33.4150 34.0904 35.4065 37.3412 38.4835 46.7225 46.7508 46.9002 47.1753 47.5572 47.6622 47.8589 47.9119 47.9280 47.9823 48.0767 48.1437 48.3853 48.5074 48.6557 49.1055 49.5379 50.0922 51.2245 52.4093 53.0302 53.4406 53.9387 64.7115 64.8893 67.7363 68.4851 69.3354 72.1038 72.1714 73.3431 73.9437 74.3876 75.6341 78.3237 79.2115 686.9515 687.9220 691.2508 694.1466 695.4127 698.1643 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 -0.910432 0.507178 0.509073 0.488835 0.473891 0.470299 -0.897678 0.483117 -0.858242 0.485024 0.477176 0.484619 -0.907948 0.478580 -0.844133 0.488544 -0.902260 0.465947 0.508410 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 8.9104 0.4928 0.4909 0.5112 0.5261 0.5297 8.8977 0.5169 8.8582 0.5150 0.5228 0.5154 8.9079 0.5214 8.8441 0.5115 8.9023 0.5341 0.4916 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 -0.9104 0.5072 0.5091 0.4888 0.4739 0.4703 -0.8977 0.4831 -0.8582 0.4850 0.4772 0.4846 -0.9079 0.4786 -0.8441 0.4885 -0.9023 0.4659 0.5084 1.6694 0.7701 0.7660 0.7452 0.7603 0.7977 1.6757 0.7871 1.7194 0.7494 0.7575 0.7500 1.6593 0.7974 1.7688 0.7454 1.6522 0.7674 0.7668 1.6694 0.7701 0.7660 0.7452 0.7603 0.7977 1.6757 0.7871 1.7194 0.7494 0.7575 0.7500 1.6593 0.7974 1.7688 0.7454 1.6522 0.7674 0.7668 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5644 0.5185 0.5283 0.2045 0.2456 0.7447 0.7600 0.1195 0.6780 0.6489 0.7574 0.2376 0.1370 0.7502 0.7504 0.6190 0.1778 0.7448 0.7682 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005541714 -458.129241578860 0.88631 -0.41331 0.47300 1.30880 0.23126 1.54006 0.57043 0.34167 0.91209 1.85133 4.70571 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.336,.3906,.0786;-2.1706,.0128,.516;-.9793,-.2889,-.6252;3.4829,.5508,.7675;-.8808,-1.0311,-2.4572;2.3622,-.135,-1.1776;.451,.7207,1.8186;1.2957,.7851,1.3181;-3.4598,-.5502,1.1808;-4.168,.0897,1.0476;.5258,-.0903,2.3337;-3.3173,-.557,2.1344;-.4589,-1.2325,-1.6152;.5061,-1.0306,-1.7539;2.6989,.856,.2971;2.8948,1.7678,.0537;2.1121,-.6701,-1.9547;2.1492,-.0547,-2.6943;-.6102,.5163,.8069; 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 293.1380778308 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 2.448e-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 0.011 sec Total time needed 0.017 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;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.336,.3906,.0786;-2.1706,.0128,.516;-.9793,-.2889,-.6252;3.4829,.5508,.7675;-.8808,-1.0311,-2.4572;2.3622,-.135,-1.1776;.451,.7207,1.8186;1.2957,.7851,1.3181;-3.4598,-.5502,1.1808;-4.168,.0897,1.0476;.5258,-.0903,2.3337;-3.3173,-.557,2.1344;-.4589,-1.2325,-1.6152;.5061,-1.0306,-1.7539;2.6989,.856,.2971;2.8948,1.7678,.0537;2.1121,-.6701,-1.9547;2.1492,-.0547,-2.6943;-.6102,.5163,.8069; 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 1389 GEPOL Volume 716.7464 GEPOL Surface-area 600.4206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16857124 293.13807783 -751.30664907 -1204.20274401 452.89609494 -0.13606906 -913.39737999 455.22880875 2.00645777 29.999997177583 29.999997177583 59.999994355166 -30.106632872983 -2.682248098835 -32.788880971818 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 -531.4204 -531.0864 -530.9756 -530.6897 -530.5396 -530.3513 -31.9338 -31.0825 -30.8755 -30.6677 -30.3905 -30.0765 -17.2750 -17.1919 -16.6068 -16.5062 -16.4310 -16.2911 -16.1285 -13.7253 -13.3927 -12.9272 -12.5532 -12.3223 -11.9398 -10.9256 -10.7878 -10.5726 -10.4388 -10.2049 2.9630 3.6627 4.1813 4.6648 5.3285 6.0446 6.0808 6.8224 7.9425 8.4435 9.2002 10.0523 10.4001 20.8322 21.5409 21.8856 22.9258 23.3149 23.7195 23.9583 24.8307 25.3624 25.5259 25.9161 26.4595 26.7287 27.2283 27.4867 27.8777 28.0547 29.3309 30.3982 30.6441 31.2668 31.4643 31.7928 32.0790 32.6970 32.8058 33.4140 34.0903 35.4053 37.3412 38.4833 46.7225 46.7509 46.8998 47.1745 47.5571 47.6619 47.8584 47.9116 47.9283 47.9822 48.0758 48.1437 48.3842 48.5049 48.6559 49.1042 49.5378 50.0922 51.2239 52.4090 53.0297 53.4405 53.9375 64.7111 64.8897 67.7350 68.4847 69.3346 72.1034 72.1718 73.3427 73.9424 74.3874 75.6331 78.3239 79.2112 686.9496 687.9209 691.2496 694.1441 695.4116 698.1642 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 -0.910442 0.507154 0.509078 0.488850 0.473936 0.470382 -0.897698 0.483105 -0.858257 0.485013 0.477177 0.484616 -0.907872 0.478569 -0.844149 0.488560 -0.902417 0.465987 0.508410 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 8.9104 0.4928 0.4909 0.5112 0.5261 0.5296 8.8977 0.5169 8.8583 0.5150 0.5228 0.5154 8.9079 0.5214 8.8441 0.5114 8.9024 0.5340 0.4916 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 -0.9104 0.5072 0.5091 0.4888 0.4739 0.4704 -0.8977 0.4831 -0.8583 0.4850 0.4772 0.4846 -0.9079 0.4786 -0.8441 0.4886 -0.9024 0.4660 0.5084 1.6694 0.7701 0.7660 0.7452 0.7602 0.7976 1.6757 0.7871 1.7194 0.7494 0.7575 0.7500 1.6594 0.7974 1.7688 0.7454 1.6520 0.7674 0.7668 1.6694 0.7701 0.7660 0.7452 0.7602 0.7976 1.6757 0.7871 1.7194 0.7494 0.7575 0.7500 1.6594 0.7974 1.7688 0.7454 1.6520 0.7674 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5645 0.5183 0.5283 0.2044 0.2458 0.7446 0.7600 0.1195 0.6779 0.6489 0.7574 0.2375 0.1370 0.7502 0.7504 0.6190 0.1778 0.7448 0.7682 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 13 16 14 15 16 17 -0.005541714 -458.129256587718 0.88631 -0.41328 0.47303 1.30880 0.23125 1.54005 0.57043 0.34153 0.91195 1.85126 4.70553