Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2895,-1.0742,-.7483;-1.4406,-.8708,.0443;.8566,-1.1725,.0554;-.4465,-2.2306,-1.5096;-.0802,.1127,-1.6656;-.8843,.3681,-2.1578;.4144,1.0931,-1.1827;-.9279,-.3592,2.2041;.9209,2.0682,-.7239;.5519,2.2428,.2195;-.0135,2.4802,1.6009;-.0714,1.5947,2.0331;1.8714,1.8955,-.6262;.6452,2.9647,2.1125;-.1699,.0175,2.6867;.596,-.4145,2.2774; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 451.9301762619 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 1.877e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.063 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2895,-1.0742,-.7483;-1.4406,-.8708,.0443;.8566,-1.1725,.0554;-.4465,-2.2306,-1.5096;-.0802,.1127,-1.6656;-.8843,.3681,-2.1578;.4144,1.0931,-1.1827;-.9279,-.3592,2.2041;.9209,2.0682,-.7239;.5519,2.2428,.2195;-.0135,2.4802,1.6009;-.0714,1.5947,2.0331;1.8714,1.8955,-.6262;.6452,2.9647,2.1125;-.1699,.0175,2.6867;.596,-.4145,2.2774; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1124 GEPOL Volume 821.6289 GEPOL Surface-area 597.9912 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14539620 451.93017626 -1081.07557246 -1773.49879154 692.42321908 -0.05748024 -1254.29662620 625.15123000 2.00638912 35.999974141956 35.999974141956 71.999948283911 -39.190590606373 -3.291154330732 -42.481744937105 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6860 -681.6349 -681.5672 -531.2981 -531.1499 -530.6251 -530.4871 -192.3461 -35.5625 -34.3259 -34.2542 -31.7078 -30.7488 -30.5063 -30.1330 -17.5643 -17.3353 -16.9458 -16.2172 -16.0892 -15.9320 -15.2034 -15.0118 -13.6874 -13.1820 -12.9206 -12.7220 -12.4543 -12.2996 -12.0534 -11.9109 -11.5303 -11.3309 -10.6907 -10.4091 -10.3305 3.1860 4.2111 4.5044 5.1673 5.8894 6.8721 7.7335 7.8474 7.8649 8.8786 9.5990 10.5946 11.3016 12.6976 13.5392 14.6412 21.5649 22.3094 22.8314 23.4818 23.5748 24.9493 25.2099 25.8286 26.8210 26.9683 28.0017 28.1451 28.9038 29.6076 30.3348 30.7380 31.0669 31.5227 32.0539 32.2962 32.5539 32.8448 33.0719 33.2418 33.7159 34.1477 34.6625 34.9089 35.5469 36.1804 36.3674 37.0142 37.2862 38.8597 39.8869 40.2405 40.8198 44.7274 45.3904 45.8286 46.9348 47.2201 47.4760 47.8314 48.1652 48.2790 48.3493 48.3803 48.6340 48.7666 48.9080 49.3337 50.1973 51.2598 51.5253 52.7451 52.9572 53.8898 56.2446 59.7995 64.9138 65.4829 66.1519 66.9791 68.5951 69.1907 69.7736 72.1145 72.3956 74.6641 77.0664 80.7895 82.4536 87.3315 88.3056 88.6316 269.5005 687.6275 691.5253 695.5597 698.1190 889.7794 890.9362 898.6747 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.732939 -0.414481 -0.410340 -0.394408 -0.789667 0.508071 0.546715 0.471053 -0.889088 0.504108 -0.904441 0.474366 0.497258 0.472846 -0.874874 0.469941 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2671 9.4145 9.4103 9.3944 8.7897 0.4919 0.4533 0.5289 8.8891 0.4959 8.9044 0.5256 0.5027 0.5272 8.8749 0.5301 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7329 -0.4145 -0.4103 -0.3944 -0.7897 0.5081 0.5467 0.4711 -0.8891 0.5041 -0.9044 0.4744 0.4973 0.4728 -0.8749 0.4699 3.6261 0.9895 0.9876 1.0073 1.8552 0.7262 0.7023 0.7760 1.6984 0.7711 1.6604 0.8000 0.7408 0.7613 1.6869 0.7745 3.6261 0.9895 0.9876 1.0073 1.8552 0.7262 0.7023 0.7760 1.6984 0.7711 1.6604 0.8000 0.7408 0.7613 1.6869 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9161 0.9198 0.9759 0.7564 0.7173 0.3373 0.3616 0.7413 0.5413 0.7371 0.2268 0.6383 0.7616 0.1613 0.7477 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005433678 -629.096351565445 3.53042 -2.14069 1.38973 13.89094 -11.15157 2.73937 6.46634 -5.99782 0.46851 3.10725 7.89800 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2905,-1.0747,-.7593;-1.4335,-.8788,.0316;.8542,-1.165,.034;-.4437,-2.2222,-1.5258;-.0832,.1087,-1.663;-.8798,.3609,-2.1531;.412,1.0935,-1.1813;-.9228,-.3463,2.2284;.9211,2.0666,-.7245;.5576,2.2355,.2207;-.0121,2.4787,1.5977;-.0778,1.5954,2.0351;1.8677,1.8911,-.6293;.6466,2.9624,2.1083;-.1696,.0207,2.7076;.5865,-.4107,2.2926; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 452.5600160338 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 1.876e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.037 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2905,-1.0747,-.7593;-1.4335,-.8788,.0316;.8542,-1.165,.034;-.4437,-2.2222,-1.5258;-.0832,.1087,-1.663;-.8798,.3609,-2.1531;.412,1.0935,-1.1813;-.9228,-.3463,2.2284;.9211,2.0666,-.7245;.5576,2.2355,.2207;-.0121,2.4787,1.5977;-.0778,1.5954,2.0351;1.8677,1.8911,-.6293;.6466,2.9624,2.1083;-.1696,.0207,2.7076;.5865,-.4107,2.2926; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1128 GEPOL Volume 820.0531 GEPOL Surface-area 597.9301 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14611670 452.56001603 -1081.70613274 -1774.71339942 693.00726668 -0.05770161 -1254.41064067 625.26452397 2.00620792 35.999979782142 35.999979782142 71.999959564284 -39.204645134021 -3.292535823386 -42.497180957406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6429 -681.6098 -681.5356 -531.3123 -531.0913 -530.6175 -530.4943 -192.2165 -35.6033 -34.3390 -34.2686 -31.7493 -30.7974 -30.5843 -30.1756 -17.5949 -17.3704 -16.9800 -16.2308 -16.1510 -15.9735 -15.2354 -15.0366 -13.7024 -13.1821 -12.9278 -12.7154 -12.4697 -12.3233 -12.0502 -11.9219 -11.5072 -11.3243 -10.6832 -10.4276 -10.3499 3.2084 4.2577 4.5608 5.1899 5.9505 6.8989 7.7965 7.8948 7.9278 8.8948 9.6684 10.5731 11.5031 12.8762 13.6678 14.8704 21.5533 22.3126 22.8455 23.5107 23.5781 24.9926 25.2572 25.8670 26.8761 26.9965 28.0021 28.2190 28.9027 29.6073 30.3373 30.7522 31.0688 31.5199 31.9964 32.2899 32.5547 32.8421 33.0574 33.2574 33.7234 34.1307 34.6713 34.9395 35.5935 36.1688 36.4144 37.0743 37.3500 38.8974 40.0611 40.1821 40.8704 44.9811 45.6046 45.9837 46.9549 47.1996 47.4620 47.8083 48.1682 48.2854 48.3759 48.4356 48.8108 48.8909 48.9575 49.3766 50.1655 51.3438 51.5646 52.8030 52.9587 53.9374 56.3950 60.2237 65.1211 65.9209 66.4483 67.3124 68.7347 69.2051 70.0173 72.4348 72.7304 74.5923 77.1108 80.9685 82.5952 87.6592 88.6038 88.8414 269.9819 687.6701 691.5602 695.5701 698.1132 890.0308 891.1061 898.9488 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.715188 -0.409422 -0.406394 -0.392187 -0.784767 0.506858 0.546800 0.471020 -0.888283 0.504368 -0.903997 0.474372 0.497308 0.473073 -0.873891 0.469954 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2848 9.4094 9.4064 9.3922 8.7848 0.4931 0.4532 0.5290 8.8883 0.4956 8.9040 0.5256 0.5027 0.5269 8.8739 0.5300 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7152 -0.4094 -0.4064 -0.3922 -0.7848 0.5069 0.5468 0.4710 -0.8883 0.5044 -0.9040 0.4744 0.4973 0.4731 -0.8739 0.4700 3.6497 0.9946 0.9906 1.0089 1.8601 0.7269 0.7023 0.7750 1.6997 0.7708 1.6611 0.7999 0.7407 0.7611 1.6878 0.7739 3.6497 0.9946 0.9906 1.0089 1.8601 0.7269 0.7023 0.7750 1.6997 0.7708 1.6611 0.7999 0.7407 0.7611 1.6878 0.7739 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9252 0.9259 0.9785 0.7635 0.7185 0.3355 0.3633 0.7435 0.5411 0.7372 0.2269 0.6392 0.7613 0.1603 0.7491 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005426539 -629.097102643412 3.51615 -2.13533 1.38082 13.87849 -11.13224 2.74625 6.58113 -6.07150 0.50963 3.11581 7.91976 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2897,-1.0745,-.7702;-1.4299,-.8917,.0181;.8507,-1.1637,.0221;-.4384,-2.2182,-1.5401;-.0866,.1083,-1.664;-.8787,.3588,-2.1572;.4114,1.0957,-1.1811;-.9262,-.341,2.2548;.9204,2.0665,-.7278;.5542,2.2388,.2156;-.0082,2.4761,1.5965;-.0701,1.5955,2.039;1.865,1.8873,-.6283;.6504,2.9641,2.1025;-.1716,.0251,2.7272;.58,-.4113,2.3126; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 452.5337567591 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 1.872e-02 Time for diagonalization 0.052 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.226 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2897,-1.0745,-.7702;-1.4299,-.8917,.0181;.8507,-1.1637,.0221;-.4384,-2.2182,-1.5401;-.0866,.1083,-1.664;-.8787,.3588,-2.1572;.4114,1.0957,-1.1811;-.9262,-.341,2.2548;.9204,2.0665,-.7278;.5542,2.2388,.2156;-.0082,2.4761,1.5965;-.0701,1.5955,2.039;1.865,1.8873,-.6283;.6504,2.9641,2.1025;-.1716,.0251,2.7272;.58,-.4113,2.3126; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1127 GEPOL Volume 819.6149 GEPOL Surface-area 598.7654 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -629.14607722 452.53375676 -1081.67983398 -1774.67805048 692.99821650 -0.05818341 -1254.46360227 625.31752505 2.00612257 35.999979712136 35.999979712136 71.999959424271 -39.211019539932 -3.293138539852 -42.504158079783 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6182 -681.5835 -681.5015 -531.3320 -531.0619 -530.6134 -530.5026 -192.1458 -35.6205 -34.3385 -34.2582 -31.7720 -30.8138 -30.6102 -30.1934 -17.6085 -17.3890 -16.9987 -16.2370 -16.1721 -15.9929 -15.2416 -15.0450 -13.7065 -13.1646 -12.9293 -12.7094 -12.4719 -12.3264 -12.0414 -11.9137 -11.4788 -11.3180 -10.6764 -10.4328 -10.3616 3.2058 4.2544 4.5761 5.1929 5.9612 6.9299 7.8041 7.8989 7.9672 8.9018 9.6853 10.5754 11.6337 12.9689 13.7257 15.0144 21.5313 22.3130 22.8503 23.5397 23.5792 25.0118 25.2804 25.8682 26.8880 26.9850 27.9821 28.2573 28.8968 29.5989 30.3345 30.7388 31.0774 31.5021 31.9694 32.2680 32.5398 32.8202 33.0508 33.2616 33.7307 34.1104 34.6758 34.9714 35.5971 36.1643 36.4571 37.1203 37.4156 38.8481 40.0114 40.2022 40.8890 45.0697 45.8023 46.1430 46.9699 47.1968 47.4471 47.7903 48.1546 48.2864 48.3759 48.4783 48.8522 48.9796 49.0859 49.3814 50.1442 51.4008 51.5609 52.8236 52.9508 53.9791 56.4749 60.5388 65.1583 66.1011 66.5644 67.4254 68.7467 69.2198 70.1679 72.5039 72.9332 74.5662 77.1572 81.0697 82.7084 87.7660 88.7857 88.9969 270.2442 687.6488 691.5563 695.5606 698.0965 890.1967 891.1912 899.0606 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.703790 -0.406105 -0.404176 -0.392044 -0.781995 0.506468 0.547144 0.470959 -0.887524 0.504848 -0.903938 0.474456 0.497669 0.473220 -0.872838 0.470066 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2962 9.4061 9.4042 9.3920 8.7820 0.4935 0.4529 0.5290 8.8875 0.4952 8.9039 0.5255 0.5023 0.5268 8.8728 0.5299 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7038 -0.4061 -0.4042 -0.3920 -0.7820 0.5065 0.5471 0.4710 -0.8875 0.5048 -0.9039 0.4745 0.4977 0.4732 -0.8728 0.4701 3.6646 0.9974 0.9922 1.0079 1.8627 0.7272 0.7020 0.7741 1.7012 0.7704 1.6612 0.7998 0.7404 0.7609 1.6885 0.7732 3.6646 0.9974 0.9922 1.0079 1.8627 0.7272 0.7020 0.7741 1.7012 0.7704 1.6612 0.7998 0.7404 0.7609 1.6885 0.7732 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9318 0.9298 0.9783 0.7690 0.7187 0.3331 0.3654 0.7454 0.5411 0.7369 0.2266 0.6398 0.7612 0.1596 0.7500 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005409286 -629.097252858484 3.50442 -2.12287 1.38155 13.89431 -11.11991 2.77440 6.67845 -6.13457 0.54389 3.14671 7.99830 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2887,-1.0751,-.7772;-1.4284,-.9021,.0117;.8513,-1.1632,.0147;-.4327,-2.2179,-1.5507;-.0898,.1095,-1.6661;-.8806,.3583,-2.1624;.4093,1.1004,-1.183;-.93,-.3384,2.2703;.9188,2.0666,-.7289;.5596,2.2305,.2188;-.0047,2.4776,1.5961;-.075,1.5998,2.0425;1.8642,1.887,-.6365;.6561,2.9629,2.102;-.1742,.03,2.7395;.5773,-.4103,2.3287; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 452.1447538282 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 1.878e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.094 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2887,-1.0751,-.7772;-1.4284,-.9021,.0117;.8513,-1.1632,.0147;-.4327,-2.2179,-1.5507;-.0898,.1095,-1.6661;-.8806,.3583,-2.1624;.4093,1.1004,-1.183;-.93,-.3384,2.2703;.9188,2.0666,-.7289;.5596,2.2305,.2188;-.0047,2.4776,1.5961;-.075,1.5998,2.0425;1.8642,1.887,-.6365;.6561,2.9629,2.102;-.1742,.03,2.7395;.5773,-.4103,2.3287; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1132 GEPOL Volume 819.8127 GEPOL Surface-area 599.6716 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -629.14589298 452.14475383 -1081.29064681 -1773.91736659 692.62671978 -0.05858615 -1254.46045717 625.31456419 2.00612704 35.999985101476 35.999985101476 71.999970202953 -39.211134980350 -3.293097185396 -42.504232165747 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5949 -681.5643 -681.4756 -531.3452 -531.0353 -530.6097 -530.5069 -192.1083 -35.6057 -34.3218 -34.2375 -31.7813 -30.8041 -30.6024 -30.1970 -17.5998 -17.3830 -17.0076 -16.2397 -16.1676 -15.9854 -15.2272 -15.0333 -13.7002 -13.1457 -12.9182 -12.6966 -12.4704 -12.3190 -12.0300 -11.9020 -11.4589 -11.3076 -10.6660 -10.4391 -10.3623 3.1993 4.2404 4.5779 5.1895 5.9551 6.9405 7.7954 7.8928 7.9738 8.8931 9.6982 10.5686 11.6879 12.9984 13.7300 15.0491 21.5211 22.3230 22.8481 23.5516 23.5820 25.0199 25.2895 25.8667 26.8791 26.9811 27.9671 28.2483 28.9043 29.6065 30.3279 30.7322 31.0788 31.4941 31.9627 32.2639 32.5403 32.8179 33.0505 33.2665 33.7396 34.0985 34.6812 34.9876 35.5935 36.1255 36.4736 37.1289 37.4349 38.7985 39.9172 40.2260 40.8999 45.0746 45.8637 46.1951 46.9753 47.1869 47.4377 47.7790 48.1467 48.2808 48.3759 48.4938 48.8552 48.9955 49.1338 49.3979 50.1372 51.4135 51.5638 52.8256 52.9320 53.9905 56.4871 60.6434 65.1381 66.1336 66.5760 67.4318 68.7488 69.1811 70.2098 72.5106 72.9970 74.5433 77.1094 81.1112 82.7318 87.7661 88.8300 89.0309 270.3107 687.6208 691.5513 695.5570 698.1024 890.2465 891.1961 899.0646 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.701784 -0.405495 -0.404173 -0.393462 -0.781379 0.506096 0.546986 0.470957 -0.886686 0.505158 -0.903565 0.474463 0.498058 0.473383 -0.872127 0.470003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2982 9.4055 9.4042 9.3935 8.7814 0.4939 0.4530 0.5290 8.8867 0.4948 8.9036 0.5255 0.5019 0.5266 8.8721 0.5300 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7018 -0.4055 -0.4042 -0.3935 -0.7814 0.5061 0.5470 0.4710 -0.8867 0.5052 -0.9036 0.4745 0.4981 0.4734 -0.8721 0.4700 3.6676 0.9979 0.9917 1.0058 1.8633 0.7275 0.7022 0.7736 1.7024 0.7700 1.6618 0.7998 0.7400 0.7608 1.6890 0.7728 3.6676 0.9979 0.9917 1.0058 1.8633 0.7275 0.7022 0.7736 1.7024 0.7700 1.6618 0.7998 0.7400 0.7608 1.6890 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 0.9340 0.9307 0.9763 0.7714 0.7190 0.3310 0.3677 0.7463 0.5403 0.7366 0.2269 0.6404 0.7611 0.1591 0.7508 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005394581 -629.097307822614 3.48906 -2.10710 1.38196 13.90772 -11.12014 2.78757 6.73817 -6.17242 0.56575 3.16235 8.03805 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2865,-1.0797,-.7969;-1.4274,-.9373,-.0062;.8531,-1.1639,-.0046;-.4139,-2.2195,-1.5838;-.1001,.113,-1.6707;-.8873,.3586,-2.1755;.4063,1.1121,-1.1844;-.9446,-.3286,2.3125;.9158,2.0673,-.7341;.5593,2.2305,.2156;.0081,2.4785,1.5962;-.0658,1.6062,2.0511;1.8611,1.8823,-.6437;.6724,2.9654,2.0961;-.184,.0426,2.7738;.5659,-.4119,2.3742; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 450.7883200804 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 1.884e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.072 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2865,-1.0797,-.7969;-1.4274,-.9373,-.0062;.8531,-1.1639,-.0046;-.4139,-2.2195,-1.5838;-.1001,.113,-1.6707;-.8873,.3586,-2.1755;.4063,1.1121,-1.1844;-.9446,-.3286,2.3125;.9158,2.0673,-.7341;.5593,2.2305,.2156;.0081,2.4785,1.5962;-.0658,1.6062,2.0511;1.8611,1.8823,-.6437;.6724,2.9654,2.0961;-.184,.0426,2.7738;.5659,-.4119,2.3742; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1140 GEPOL Volume 820.4156 GEPOL Surface-area 602.6375 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14532411 450.78832008 -1079.93364419 -1771.28508886 691.35144467 -0.05978289 -1254.45916266 625.31383855 2.00612730 35.999985418815 35.999985418815 71.999970837630 -39.211211039463 -3.292831076028 -42.504042115491 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5556 -681.5317 -681.4263 -531.3878 -530.9944 -530.6266 -530.5209 -192.0574 -35.5645 -34.2831 -34.1837 -31.8122 -30.7833 -30.5853 -30.2102 -17.5830 -17.3764 -17.0391 -16.2479 -16.1680 -15.9648 -15.1884 -15.0030 -13.6876 -13.1020 -12.8934 -12.6658 -12.4644 -12.3093 -12.0062 -11.8740 -11.4151 -11.2899 -10.6418 -10.4493 -10.3770 3.1744 4.1967 4.5733 5.1763 5.9337 6.9586 7.7586 7.8681 7.9775 8.8734 9.6814 10.5663 11.7874 13.0336 13.7125 15.0821 21.4674 22.3260 22.8447 23.5499 23.6111 25.0165 25.3150 25.8382 26.8451 26.9435 27.9299 28.2590 28.8916 29.6121 30.3206 30.7034 31.0976 31.4801 31.9351 32.2528 32.5361 32.8201 33.0505 33.2820 33.7550 34.0624 34.6672 35.0213 35.5547 36.0826 36.5027 37.1264 37.4497 38.6080 39.6246 40.3474 40.9210 45.0493 45.9669 46.2898 46.9593 47.1738 47.3974 47.7438 48.1175 48.2738 48.3650 48.5403 48.8451 49.0032 49.2013 49.3817 50.1065 51.4479 51.5450 52.7894 52.8772 54.0109 56.4651 60.8427 65.0715 66.1342 66.5413 67.3830 68.6700 69.1270 70.2864 72.4648 73.1352 74.4825 77.0972 81.1862 82.7427 87.6990 88.8860 89.0600 270.3869 687.5328 691.5027 695.5154 698.0693 890.3174 891.1503 899.0095 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699199 -0.404886 -0.404862 -0.397798 -0.781484 0.505133 0.547079 0.471171 -0.884068 0.506265 -0.902927 0.474650 0.499380 0.473843 -0.871017 0.470321 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3008 9.4049 9.4049 9.3978 8.7815 0.4949 0.4529 0.5288 8.8841 0.4937 8.9029 0.5254 0.5006 0.5262 8.8710 0.5297 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6992 -0.4049 -0.4049 -0.3978 -0.7815 0.5051 0.5471 0.4712 -0.8841 0.5063 -0.9029 0.4746 0.4994 0.4738 -0.8710 0.4703 3.6714 0.9980 0.9898 0.9996 1.8624 0.7284 0.7024 0.7720 1.7066 0.7688 1.6629 0.7995 0.7388 0.7603 1.6892 0.7714 3.6714 0.9980 0.9898 0.9996 1.8624 0.7284 0.7024 0.7720 1.7066 0.7688 1.6629 0.7995 0.7388 0.7603 1.6892 0.7714 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9384 0.9321 0.9701 0.7774 0.7196 0.3236 0.3752 0.7486 0.5385 0.7354 0.2276 0.6415 0.7606 0.1578 0.7523 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005349912 -629.097423788436 3.44723 -2.06220 1.38504 13.98233 -11.12862 2.85370 6.91151 -6.27948 0.63203 3.23441 8.22122 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2748,-1.1114,-.8894;-1.4303,-1.1208,-.0946;.8604,-1.1691,-.0865;-.3116,-2.2332,-1.7431;-.154,.1307,-1.6868;-.9269,.36,-2.224;.3881,1.1678,-1.1817;-1.0126,-.2823,2.4963;.8997,2.0704,-.7524;.5683,2.2272,.2128;.0754,2.4941,1.6001;-.0337,1.6481,2.0947;1.8462,1.8658,-.6874;.7645,2.9759,2.0733;-.2332,.1112,2.9132;.5068,-.4185,2.5751; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 443.8605665537 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 1.913e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.084 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2748,-1.1114,-.8894;-1.4303,-1.1208,-.0946;.8604,-1.1691,-.0865;-.3116,-2.2332,-1.7431;-.154,.1307,-1.6868;-.9269,.36,-2.224;.3881,1.1678,-1.1817;-1.0126,-.2823,2.4963;.8997,2.0704,-.7524;.5683,2.2272,.2128;.0754,2.4941,1.6001;-.0337,1.6481,2.0947;1.8462,1.8658,-.6874;.7645,2.9759,2.0733;-.2332,.1112,2.9132;.5068,-.4185,2.5751; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1154 GEPOL Volume 822.6241 GEPOL Surface-area 618.9515 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -629.14228812 443.86056655 -1073.00285468 -1757.77843829 684.77558361 -0.06540742 -1254.37777529 625.23548717 2.00624853 36.000011776650 36.000011776650 72.000023553300 -39.203482451057 -3.290970699473 -42.494453150530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4142 -681.3812 -681.2372 -531.6329 -530.7726 -530.6361 -530.6058 -191.9557 -35.3478 -34.1111 -33.9294 -32.0139 -30.6900 -30.4273 -30.2280 -17.5598 -17.3302 -17.1985 -16.2838 -16.0991 -15.8310 -14.9831 -14.8491 -13.6358 -12.9980 -12.7213 -12.5345 -12.4469 -12.2717 -11.8771 -11.7500 -11.2521 -11.2122 -10.5427 -10.4797 -10.3916 3.0907 4.0392 4.5690 5.1175 5.8849 7.0071 7.5809 7.7144 7.9180 8.7505 9.5752 10.5725 12.0546 12.9459 13.6007 14.9965 21.2290 22.3476 22.8339 23.4575 23.8003 24.9060 25.4932 25.7089 26.6935 26.8285 27.7989 28.2765 28.8463 29.7128 30.3385 30.6814 31.1531 31.5242 31.9063 32.2340 32.5878 32.8505 33.0667 33.3522 33.7345 33.9964 34.5361 35.1266 35.3585 35.9806 36.5343 36.8777 37.2279 37.8998 38.3624 40.5474 41.1579 44.7344 46.1163 46.4737 46.7883 47.0257 47.2341 47.7219 48.0247 48.2145 48.3835 48.6565 48.8217 49.0316 49.2010 49.3246 50.0086 51.3897 51.5531 52.4975 52.6071 53.9611 56.2444 61.3155 64.8134 65.9315 66.1142 67.0098 68.2487 68.8300 70.4632 72.2107 73.5289 74.1474 76.9618 81.4167 82.5861 87.0970 88.9076 88.9287 270.2994 687.2290 691.3030 695.2821 697.8884 890.3699 890.7642 898.5431 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.703201 -0.411559 -0.408154 -0.417560 -0.783381 0.499696 0.546936 0.472110 -0.873826 0.511651 -0.900490 0.475550 0.505983 0.476171 -0.868051 0.471721 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2968 9.4116 9.4082 9.4176 8.7834 0.5003 0.4531 0.5279 8.8738 0.4883 8.9005 0.5244 0.4940 0.5238 8.8681 0.5283 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7032 -0.4116 -0.4082 -0.4176 -0.7834 0.4997 0.5469 0.4721 -0.8738 0.5117 -0.9005 0.4756 0.5060 0.4762 -0.8681 0.4717 3.6671 0.9882 0.9832 0.9735 1.8574 0.7334 0.7062 0.7662 1.7228 0.7629 1.6679 0.7987 0.7330 0.7581 1.6892 0.7662 3.6671 0.9882 0.9832 0.9735 1.8574 0.7334 0.7062 0.7662 1.7228 0.7629 1.6679 0.7987 0.7330 0.7581 1.6892 0.7662 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9418 0.9356 0.9425 0.8013 0.7235 0.2912 0.4108 0.7557 0.5284 0.7295 0.2322 0.6451 0.7584 0.1533 0.7570 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005143644 -629.096849522404 3.24025 -1.83281 1.40744 14.38515 -11.25336 3.13179 7.73205 -6.78003 0.95202 3.56305 9.05656 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2815,-1.091,-.8223;-1.4266,-.9863,-.031;.8573,-1.1687,-.0259;-.3863,-2.2236,-1.6284;-.1161,.1165,-1.675;-.9011,.3574,-2.1851;.4022,1.1268,-1.1808;-.9633,-.3154,2.3576;.9103,2.0677,-.7375;.561,2.2316,.2166;.0281,2.4828,1.5982;-.0558,1.6174,2.0628;1.8564,1.88,-.6558;.7002,2.9669,2.0905;-.2001,.0623,2.809;.5478,-.4087,2.4267; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 449.0009067577 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 1.893e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2815,-1.091,-.8223;-1.4266,-.9863,-.031;.8573,-1.1687,-.0259;-.3863,-2.2236,-1.6284;-.1161,.1165,-1.675;-.9011,.3574,-2.1851;.4022,1.1268,-1.1808;-.9633,-.3154,2.3576;.9103,2.0677,-.7375;.561,2.2316,.2166;.0281,2.4828,1.5982;-.0558,1.6174,2.0628;1.8564,1.88,-.6558;.7002,2.9669,2.0905;-.2001,.0623,2.809;.5478,-.4087,2.4267; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1149 GEPOL Volume 820.6445 GEPOL Surface-area 606.0933 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -629.14464190 449.00090676 -1078.14554865 -1767.79967827 689.65412962 -0.06123845 -1254.44845653 625.30381464 2.00614234 35.999989694425 35.999989694425 71.999979388850 -39.210746854960 -3.292488494466 -42.503235349425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5072 -681.4788 -681.3760 -531.4818 -530.8934 -530.6132 -530.5474 -192.0148 -35.5040 -34.2283 -34.1229 -31.8671 -30.7596 -30.5456 -30.2299 -17.5529 -17.3619 -17.1000 -16.2666 -16.1733 -15.9241 -15.1337 -14.9645 -13.6718 -13.0653 -12.8514 -12.6265 -12.4613 -12.3004 -11.9719 -11.8434 -11.3672 -11.2554 -10.5952 -10.4667 -10.3896 3.1551 4.1583 4.5800 5.1672 5.9274 6.9710 7.7242 7.8378 7.9760 8.8557 9.6714 10.5682 11.8745 13.0383 13.6977 15.0819 21.3938 22.3400 22.8399 23.5218 23.6742 24.9986 25.3535 25.7966 26.8117 26.9012 27.8928 28.2792 28.8694 29.6449 30.3217 30.6732 31.1215 31.5032 31.9269 32.2499 32.5327 32.8435 33.0742 33.3006 33.7577 34.0316 34.6424 35.0546 35.5068 36.0536 36.5262 37.0916 37.4363 38.3822 39.2727 40.4629 40.9325 45.0293 46.0204 46.3384 46.9280 47.1280 47.3505 47.7187 48.0827 48.2582 48.3510 48.6035 48.8364 49.0216 49.2156 49.3761 50.0730 51.4610 51.5204 52.7295 52.8152 54.0119 56.4231 60.9834 65.0509 66.0777 66.5139 67.3217 68.5845 69.0732 70.3597 72.4782 73.2954 74.4473 77.1110 81.2198 82.7098 87.6140 88.8820 89.0511 270.4060 687.4684 691.4630 695.4760 698.0171 890.3551 891.0847 898.9307 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.698415 -0.405730 -0.406696 -0.401833 -0.782378 0.503109 0.547047 0.471388 -0.881408 0.508106 -0.902319 0.475219 0.501470 0.474639 -0.869681 0.470651 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3016 9.4057 9.4067 9.4018 8.7824 0.4969 0.4530 0.5286 8.8814 0.4919 8.9023 0.5248 0.4985 0.5254 8.8697 0.5293 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6984 -0.4057 -0.4067 -0.4018 -0.7824 0.5031 0.5470 0.4714 -0.8814 0.5081 -0.9023 0.4752 0.5015 0.4746 -0.8697 0.4707 3.6729 0.9961 0.9868 0.9942 1.8603 0.7303 0.7032 0.7703 1.7109 0.7668 1.6645 0.7990 0.7370 0.7596 1.6898 0.7698 3.6729 0.9961 0.9868 0.9942 1.8603 0.7303 0.7032 0.7703 1.7109 0.7668 1.6645 0.7990 0.7370 0.7596 1.6898 0.7698 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9410 0.9322 0.9645 0.7841 0.7211 0.3134 0.3860 0.7510 0.5346 0.7335 0.2296 0.6420 0.7599 0.1568 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005295095 -629.097513494328 3.38357 -1.98800 1.39557 14.10485 -11.16700 2.93785 7.13778 -6.40965 0.72813 3.33298 8.47176 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2799,-1.0951,-.828;-1.426,-1.005,-.0345;.8596,-1.1693,-.0314;-.375,-2.225,-1.64;-.1221,.1179,-1.6741;-.9079,.3564,-2.1835;.3997,1.1331,-1.1777;-.9699,-.312,2.3623;.9087,2.0681,-.7371;.5622,2.2335,.2187;.0359,2.4864,1.5986;-.0533,1.6218,2.0638;1.855,1.8793,-.6594;.7124,2.9665,2.089;-.2077,.0701,2.8117;.5408,-.4108,2.4412; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.5763826780 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 1.897e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.065 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2799,-1.0951,-.828;-1.426,-1.005,-.0345;.8596,-1.1693,-.0314;-.375,-2.225,-1.64;-.1221,.1179,-1.6741;-.9079,.3564,-2.1835;.3997,1.1331,-1.1777;-.9699,-.312,2.3623;.9087,2.0681,-.7371;.5622,2.2335,.2187;.0359,2.4864,1.5986;-.0533,1.6218,2.0638;1.855,1.8793,-.6594;.7124,2.9665,2.089;-.2077,.0701,2.8117;.5408,-.4108,2.4412; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1151 GEPOL Volume 820.3710 GEPOL Surface-area 606.6377 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14450436 448.57638268 -1077.72088703 -1766.98027947 689.25939244 -0.06154579 -1254.44221065 625.29770629 2.00615195 35.999993531220 35.999993531220 71.999987062440 -39.210201743629 -3.292399443365 -42.502601186994 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4896 -681.4641 -681.3674 -531.4932 -530.8744 -530.6222 -530.5545 -192.0062 -35.4857 -34.2092 -34.1096 -31.8799 -30.7554 -30.5316 -30.2323 -17.5456 -17.3560 -17.1142 -16.2741 -16.1707 -15.9123 -15.1185 -14.9515 -13.6663 -13.0652 -12.8375 -12.6147 -12.4594 -12.2957 -11.9607 -11.8329 -11.3559 -11.2495 -10.5835 -10.4723 -10.3921 3.1530 4.1498 4.5816 5.1653 5.9235 6.9753 7.7159 7.8296 7.9750 8.8573 9.6697 10.5728 11.8893 13.0333 13.6899 15.0709 21.3652 22.3442 22.8346 23.5074 23.6907 24.9884 25.3602 25.7848 26.8001 26.8875 27.8808 28.2805 28.8693 29.6591 30.3362 30.6706 31.1294 31.5113 31.9202 32.2561 32.5417 32.8513 33.0812 33.3034 33.7605 34.0289 34.6358 35.0600 35.4869 36.0589 36.5306 37.0778 37.4247 38.3147 39.1974 40.4942 40.9362 44.9968 46.0277 46.3524 46.9141 47.1149 47.3402 47.7154 48.0782 48.2560 48.3490 48.6226 48.8294 49.0272 49.2113 49.3796 50.0694 51.4492 51.5219 52.6949 52.8038 54.0040 56.4007 61.0022 65.0376 66.0738 66.4736 67.3047 68.5604 69.0667 70.3701 72.4611 73.3137 74.4674 77.1568 81.2282 82.6917 87.5721 88.8829 89.0329 270.3910 687.4519 691.4590 695.4748 698.0047 890.3495 891.0646 898.8940 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.699137 -0.406721 -0.407382 -0.402515 -0.782891 0.502443 0.546944 0.471431 -0.880850 0.508686 -0.902282 0.475591 0.502017 0.474846 -0.869337 0.470881 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3009 9.4067 9.4074 9.4025 8.7829 0.4976 0.4531 0.5286 8.8808 0.4913 8.9023 0.5244 0.4980 0.5252 8.8693 0.5291 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6991 -0.4067 -0.4074 -0.4025 -0.7829 0.5024 0.5469 0.4714 -0.8808 0.5087 -0.9023 0.4756 0.5020 0.4748 -0.8693 0.4709 3.6720 0.9949 0.9857 0.9934 1.8596 0.7308 0.7037 0.7701 1.7117 0.7661 1.6648 0.7987 0.7365 0.7594 1.6903 0.7693 3.6720 0.9949 0.9857 0.9934 1.8596 0.7308 0.7037 0.7701 1.7117 0.7661 1.6648 0.7987 0.7365 0.7594 1.6903 0.7693 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9402 0.9319 0.9635 0.7857 0.7217 0.3105 0.3892 0.7512 0.5328 0.7330 0.2307 0.6415 0.7597 0.1569 0.7542 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005282754 -629.097542845676 3.35647 -1.96046 1.39600 14.14468 -11.19065 2.95403 7.19226 -6.43166 0.76060 3.35464 8.52682 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2779,-1.1011,-.8256;-1.4244,-1.0196,-.0269;.8642,-1.1719,-.03;-.3668,-2.2288,-1.6394;-.1262,.1177,-1.6682;-.9173,.3549,-2.1693;.3989,1.1374,-1.1687;-.9759,-.3082,2.3388;.9067,2.0686,-.733;.5635,2.2374,.2254;.044,2.4921,1.5999;-.0502,1.6248,2.0612;1.8539,1.883,-.6615;.7243,2.9664,2.0909;-.2173,.0744,2.7935;.5331,-.4114,2.4325; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.6635425300 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 1.896e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.134 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2779,-1.1011,-.8256;-1.4244,-1.0196,-.0269;.8642,-1.1719,-.03;-.3668,-2.2288,-1.6394;-.1262,.1177,-1.6682;-.9173,.3549,-2.1693;.3989,1.1374,-1.1687;-.9759,-.3082,2.3388;.9067,2.0686,-.733;.5635,2.2374,.2254;.044,2.4921,1.5999;-.0502,1.6248,2.0612;1.8539,1.883,-.6615;.7243,2.9664,2.0909;-.2173,.0744,2.7935;.5331,-.4114,2.4325; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1150 GEPOL Volume 819.6933 GEPOL Surface-area 605.3205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -629.14464079 448.66354253 -1077.80818332 -1767.16164766 689.35346435 -0.06151714 -1254.43372754 625.28908676 2.00616603 35.999999494346 35.999999494346 71.999998988692 -39.209173796333 -3.292382905058 -42.501556701392 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4827 -681.4653 -681.3764 -531.4974 -530.8587 -530.6269 -530.5647 -192.0152 -35.4748 -34.1943 -34.1134 -31.8889 -30.7575 -30.5125 -30.2330 -17.5354 -17.3400 -17.1313 -16.2867 -16.1731 -15.9012 -15.1108 -14.9428 -13.6638 -13.0799 -12.8313 -12.6088 -12.4592 -12.2949 -11.9530 -11.8298 -11.3567 -11.2476 -10.5732 -10.4770 -10.3965 3.1590 4.1585 4.5837 5.1662 5.9229 6.9749 7.7242 7.8392 7.9744 8.8641 9.6807 10.5875 11.8659 13.0150 13.6927 15.0410 21.3426 22.3410 22.8313 23.4881 23.6996 24.9720 25.3472 25.7751 26.7940 26.8751 27.8753 28.2813 28.8589 29.6722 30.3592 30.6677 31.1383 31.5297 31.9128 32.2697 32.5614 32.8648 33.0934 33.2992 33.7568 34.0377 34.6463 35.0563 35.4868 36.0898 36.5309 37.0771 37.4153 38.3165 39.2926 40.4952 40.9206 44.9491 46.0003 46.3363 46.8992 47.0943 47.3418 47.7215 48.0820 48.2589 48.3464 48.6396 48.8291 49.0322 49.1835 49.3931 50.0813 51.4242 51.5216 52.6559 52.8188 53.9748 56.3738 60.9376 65.0397 66.0729 66.4254 67.3112 68.5661 69.0918 70.3495 72.4447 73.2621 74.5140 77.2524 81.2213 82.6615 87.5402 88.8632 89.0018 270.3297 687.4823 691.4815 695.5008 698.0129 890.2959 891.0694 898.8646 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.701423 -0.408850 -0.408580 -0.401147 -0.784882 0.501575 0.546716 0.471490 -0.880290 0.509275 -0.902389 0.476306 0.502417 0.475219 -0.869294 0.471014 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2986 9.4089 9.4086 9.4011 8.7849 0.4984 0.4533 0.5285 8.8803 0.4907 8.9024 0.5237 0.4976 0.5248 8.8693 0.5290 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7014 -0.4089 -0.4086 -0.4011 -0.7849 0.5016 0.5467 0.4715 -0.8803 0.5093 -0.9024 0.4763 0.5024 0.4752 -0.8693 0.4710 3.6690 0.9926 0.9842 0.9956 1.8571 0.7316 0.7044 0.7706 1.7122 0.7652 1.6652 0.7980 0.7362 0.7591 1.6909 0.7692 3.6690 0.9926 0.9842 0.9956 1.8571 0.7316 0.7044 0.7706 1.7122 0.7652 1.6652 0.7980 0.7362 0.7591 1.6909 0.7692 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.9301 0.9656 0.7862 0.7225 0.3065 0.3938 0.7503 0.5294 0.7326 0.2333 0.6396 0.7593 0.1580 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005290152 -629.097612205116 3.32872 -1.93074 1.39798 14.19230 -11.22073 2.97157 7.17395 -6.39529 0.77865 3.37503 8.57865 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2779,-1.1011,-.8256;-1.4244,-1.0196,-.0269;.8642,-1.1719,-.03;-.3668,-2.2288,-1.6394;-.1262,.1177,-1.6682;-.9173,.3549,-2.1693;.3989,1.1374,-1.1687;-.9759,-.3082,2.3388;.9067,2.0686,-.733;.5635,2.2374,.2254;.044,2.4921,1.5999;-.0502,1.6248,2.0612;1.8539,1.883,-.6615;.7243,2.9664,2.0909;-.2173,.0744,2.7935;.5331,-.4114,2.4325; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.6635425300 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 1.896e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,9,5,7;15;11/E:(2,3,4);;/CRV:1.4,5.3,6.3,7.2;;/rA:16nB4FFFO3HH2HO3HOHHHOH/rB:s1;s1;s1;s1;s5;s5;;s7;s9;;s11;s9;s11;s8;s15;/rC:-.2779,-1.1011,-.8256;-1.4244,-1.0196,-.0269;.8642,-1.1719,-.03;-.3668,-2.2288,-1.6394;-.1262,.1177,-1.6682;-.9173,.3549,-2.1693;.3989,1.1374,-1.1687;-.9759,-.3082,2.3388;.9067,2.0686,-.733;.5635,2.2374,.2254;.044,2.4921,1.5999;-.0502,1.6248,2.0612;1.8539,1.883,-.6615;.7243,2.9664,2.0909;-.2173,.0744,2.7935;.5331,-.4114,2.4325; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1150 GEPOL Volume 819.6933 GEPOL Surface-area 605.3205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14464357 448.66354253 -1077.80818610 -1767.16145503 689.35326893 -0.06151846 -1254.43396597 625.28932240 2.00616566 35.999999495945 35.999999495945 71.999998991890 -39.209179001783 -3.292383325411 -42.501562327194 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4816 -681.4644 -681.3828 -531.5050 -530.8420 -530.6322 -530.5630 -192.0137 -35.4748 -34.1938 -34.1145 -31.8904 -30.7574 -30.5095 -30.2328 -17.5342 -17.3377 -17.1333 -16.2865 -16.1746 -15.9002 -15.1108 -14.9425 -13.6634 -13.0808 -12.8307 -12.6089 -12.4601 -12.2957 -11.9528 -11.8301 -11.3572 -11.2453 -10.5702 -10.4766 -10.3978 3.1588 4.1584 4.5845 5.1663 5.9224 6.9749 7.7243 7.8393 7.9749 8.8645 9.6808 10.5877 11.8682 13.0160 13.6934 15.0417 21.3424 22.3412 22.8311 23.4875 23.7004 24.9714 25.3479 25.7750 26.7935 26.8752 27.8758 28.2820 28.8590 29.6724 30.3601 30.6669 31.1381 31.5294 31.9133 32.2698 32.5614 32.8649 33.0939 33.2992 33.7567 34.0375 34.6457 35.0558 35.4869 36.0900 36.5309 37.0775 37.4152 38.3168 39.2926 40.4963 40.9223 44.9498 46.0008 46.3367 46.8980 47.0927 47.3407 47.7214 48.0820 48.2586 48.3454 48.6426 48.8286 49.0339 49.1837 49.3934 50.0810 51.4250 51.5220 52.6578 52.8186 53.9742 56.3751 60.9405 65.0385 66.0750 66.4268 67.3118 68.5653 69.0914 70.3509 72.4434 73.2646 74.5139 77.2514 81.2228 82.6639 87.5407 88.8641 89.0018 270.3312 687.4800 691.4827 695.5062 698.0132 890.2968 891.0657 898.8638 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.701396 -0.408861 -0.408588 -0.401215 -0.784631 0.501475 0.546699 0.471523 -0.880415 0.509302 -0.902361 0.476316 0.502465 0.475217 -0.869366 0.471044 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2986 9.4089 9.4086 9.4012 8.7846 0.4985 0.4533 0.5285 8.8804 0.4907 8.9024 0.5237 0.4975 0.5248 8.8694 0.5290 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7014 -0.4089 -0.4086 -0.4012 -0.7846 0.5015 0.5467 0.4715 -0.8804 0.5093 -0.9024 0.4763 0.5025 0.4752 -0.8694 0.4710 3.6691 0.9926 0.9842 0.9955 1.8574 0.7317 0.7044 0.7705 1.7121 0.7652 1.6653 0.7980 0.7361 0.7591 1.6908 0.7692 3.6691 0.9926 0.9842 0.9955 1.8574 0.7317 0.7044 0.7705 1.7121 0.7652 1.6653 0.7980 0.7361 0.7591 1.6908 0.7692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.9301 0.9655 0.7863 0.7226 0.3066 0.3938 0.7503 0.5293 0.7326 0.2333 0.6396 0.7593 0.1580 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005290152 -629.097614990096 3.32872 -1.93056 1.39815 14.19230 -11.22050 2.97179 7.17395 -6.39518 0.77877 3.37533 8.57942