Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1989,-1.3373,1.5886;-1.6249,-1.1572,2.4273;-1.5793,-.7045,.9556;-2.6498,.9408,-.6644;-.6909,-1.349,-2.4124;1.104,.6783,1.3118;.1351,2.2156,.8985;-.2507,2.6502,1.6603;1.9562,-.7147,-1.1779;1.8281,-.5942,-.1983;-.6073,1.7941,.4302;2.6109,-.0643,-1.4388;-.4305,-.4454,-2.2215;.5053,-.514,-1.8835;-1.8167,.6242,-.3114;-1.3125,.2261,-1.083;1.4196,-.2417,1.3636;.6158,-.7583,1.5464; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.4892195759 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.894e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1989,-1.3373,1.5886;-1.6249,-1.1572,2.4273;-1.5793,-.7045,.9556;-2.6498,.9408,-.6644;-.6909,-1.349,-2.4124;1.104,.6783,1.3118;.1351,2.2156,.8985;-.2507,2.6502,1.6603;1.9562,-.7147,-1.1779;1.8281,-.5942,-.1983;-.6073,1.7941,.4302;2.6109,-.0643,-1.4388;-.4305,-.4454,-2.2215;.5053,-.514,-1.8835;-1.8167,.6242,-.3114;-1.3125,.2261,-1.083;1.4196,-.2417,1.3636;.6158,-.7583,1.5464; -457.67802326 297.48921958 -755.16724283 -1223.55234261 468.38509978 -912.65051236 454.97248911 2.00594659 29.999997689509 29.999997689509 59.999995379018 -30.070933491805 -2.677846765703 -32.748780257508 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6019 -530.0972 -530.0773 -530.0658 -529.7585 -529.4239 -30.7168 -30.1612 -30.0903 -30.0629 -29.6357 -29.2041 -16.7167 -16.0688 -16.0567 -15.9933 -15.6880 -15.2975 -13.4311 -12.7944 -12.1022 -11.9657 -11.7738 -11.1042 -10.4585 -9.9788 -9.8847 -9.7785 -9.6716 -9.2581 2.6809 4.0191 4.1302 4.1754 4.7939 6.4304 7.5077 8.0655 8.5099 9.1938 9.8239 10.3649 22.0639 22.6229 23.3101 23.8138 24.3579 24.5470 24.8608 25.6316 25.8306 26.3226 26.6995 26.9395 27.7047 28.0302 28.1211 28.6402 29.4000 30.0726 30.6072 31.0963 31.7171 32.5040 32.7631 33.4685 33.5058 34.0521 34.3848 36.2374 36.8515 38.4714 47.3681 47.9442 48.0135 48.0383 48.3849 48.5078 48.6699 48.7253 48.7853 48.8709 48.8823 48.9499 49.2482 49.3836 49.4376 49.6476 50.0495 51.3086 52.1442 52.3093 53.2958 54.1976 54.5358 55.3246 67.5372 68.3210 69.0714 69.2464 69.5748 70.4516 73.6214 73.7220 74.8687 75.4024 76.4553 77.5497 687.6379 688.9994 691.5394 694.5900 695.4462 696.4974 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.857592 0.413251 0.442449 0.427428 0.422759 0.437825 -0.858186 0.413134 -0.880654 0.462518 0.445112 0.419821 -0.880739 0.466917 -0.891366 0.474324 -0.897456 0.440453 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8576 0.5867 0.5576 0.5726 0.5772 0.5622 8.8582 0.5869 8.8807 0.5375 0.5549 0.5802 8.8807 0.5331 8.8914 0.5257 8.8975 0.5595 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8576 0.4133 0.4424 0.4274 0.4228 0.4378 -0.8582 0.4131 -0.8807 0.4625 0.4451 0.4198 -0.8807 0.4669 -0.8914 0.4743 -0.8975 0.4405 1.6536 0.8092 0.8224 0.7993 0.8013 0.8296 1.6568 0.8092 1.6539 0.8140 0.8209 0.8042 1.6570 0.8095 1.6676 0.7988 1.6512 0.8255 1.6536 0.8092 0.8224 0.7993 0.8013 0.8296 1.6568 0.8092 1.6539 0.8140 0.8209 0.8042 1.6570 0.8095 1.6676 0.7988 1.6512 0.8255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8100 0.7026 0.1157 0.1162 0.7959 0.8014 0.1238 0.7044 0.8099 0.6971 0.6256 0.8033 0.1902 0.1883 0.1208 0.6191 0.2011 0.5959 0.7103 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005794931 -457.636862195831 -1.81529 0.19570 -1.61959 0.78816 -0.10950 0.67866 0.30897 -0.14316 0.16581 1.76384 4.48333 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2002,-1.3394,1.588;-1.6224,-1.1568,2.428;-1.5766,-.7022,.9573;-2.6508,.9412,-.6667;-.6898,-1.3474,-2.4145;1.1046,.6782,1.3105;.1343,2.2173,.8986;-.2495,2.6497,1.6622;1.9565,-.7155,-1.1784;1.8268,-.5926,-.1998;-.6082,1.794,.432;2.6127,-.0673,-1.4378;-.4297,-.4446,-2.2216;.5059,-.5136,-1.8836;-1.8174,.6259,-.3127;-1.3165,.2206,-1.0822;1.4191,-.242,1.3638;.6147,-.7569,1.5481; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.4237239868 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.893e-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 0.009 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2002,-1.3394,1.588;-1.6224,-1.1568,2.428;-1.5766,-.7022,.9573;-2.6508,.9412,-.6667;-.6898,-1.3474,-2.4145;1.1046,.6782,1.3105;.1343,2.2173,.8986;-.2495,2.6497,1.6622;1.9565,-.7155,-1.1784;1.8268,-.5926,-.1998;-.6082,1.794,.432;2.6127,-.0673,-1.4378;-.4297,-.4446,-2.2216;.5059,-.5136,-1.8836;-1.8174,.6259,-.3127;-1.3165,.2206,-1.0822;1.4191,-.242,1.3638;.6147,-.7569,1.5481; -457.67797200 297.42372399 -755.10169599 -1223.41210518 468.31040919 -912.65408936 454.97611736 2.00593845 29.999998171836 29.999998171836 59.999996343673 -30.071372841086 -2.677826085274 -32.749198926360 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6012 -530.0949 -530.0762 -530.0735 -529.7574 -529.4320 -30.7172 -30.1652 -30.0945 -30.0699 -29.6422 -29.2144 -16.7151 -16.0741 -16.0595 -15.9982 -15.6911 -15.3029 -13.4323 -12.7964 -12.1037 -11.9665 -11.7792 -11.1128 -10.4568 -9.9812 -9.8882 -9.7838 -9.6745 -9.2673 2.6782 4.0208 4.1306 4.1728 4.7971 6.4232 7.5040 8.0680 8.5104 9.1824 9.8228 10.3652 22.0643 22.6247 23.3116 23.8158 24.3539 24.5471 24.8699 25.6360 25.8349 26.3322 26.7034 26.9418 27.7173 28.0327 28.1206 28.6407 29.3887 30.0533 30.6049 31.0806 31.7209 32.4975 32.7697 33.4744 33.5039 34.0578 34.3617 36.2471 36.8546 38.4733 47.3647 47.9424 48.0115 48.0351 48.3793 48.5086 48.6698 48.7206 48.7850 48.8710 48.8777 48.9422 49.2431 49.3788 49.4302 49.6480 50.0434 51.3058 52.1422 52.2925 53.3005 54.1964 54.5296 55.3515 67.5482 68.3243 69.0687 69.2617 69.6000 70.4483 73.6248 73.7253 74.8407 75.4048 76.4554 77.5786 687.6367 688.9985 691.5472 694.5888 695.4475 696.5023 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.857268 0.413272 0.442231 0.427506 0.422671 0.437627 -0.858268 0.413134 -0.880485 0.462373 0.445183 0.419895 -0.880622 0.466930 -0.891312 0.474141 -0.897154 0.440144 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8573 0.5867 0.5578 0.5725 0.5773 0.5624 8.8583 0.5869 8.8805 0.5376 0.5548 0.5801 8.8806 0.5331 8.8913 0.5259 8.8972 0.5599 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8573 0.4133 0.4422 0.4275 0.4227 0.4376 -0.8583 0.4131 -0.8805 0.4624 0.4452 0.4199 -0.8806 0.4669 -0.8913 0.4741 -0.8972 0.4401 1.6540 0.8092 0.8226 0.7993 0.8014 0.8297 1.6567 0.8092 1.6541 0.8141 0.8209 0.8041 1.6572 0.8095 1.6675 0.7991 1.6512 0.8258 1.6540 0.8092 0.8226 0.7993 0.8014 0.8297 1.6567 0.8092 1.6541 0.8141 0.8209 0.8041 1.6572 0.8095 1.6675 0.7991 1.6512 0.8258 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8100 0.7029 0.1159 0.1160 0.7959 0.8015 0.1237 0.7047 0.8099 0.6971 0.6261 0.8033 0.1901 0.1880 0.1207 0.6193 0.2011 0.5962 0.7105 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005793180 -457.636855386061 -1.80967 0.19577 -1.61390 0.78548 -0.10973 0.67575 0.31467 -0.14444 0.17023 1.75792 4.46827 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1992,-1.3392,1.5892;-1.6219,-1.1561,2.4289;-1.5772,-.7042,.9575;-2.6511,.9409,-.668;-.6905,-1.3477,-2.4141;1.1046,.6784,1.3105;.1329,2.2173,.8991;-.2502,2.6495,1.6629;1.9565,-.7162,-1.1791;1.8263,-.5938,-.2008;-.6098,1.7948,.4317;2.6138,-.0687,-1.437;-.4299,-.445,-2.2217;.506,-.5142,-1.8845;-1.8188,.6243,-.3124;-1.3133,.2272,-1.0829;1.4196,-.2416,1.3637;.6155,-.7569,1.5479; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.3938351805 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.894e-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 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1992,-1.3392,1.5892;-1.6219,-1.1561,2.4289;-1.5772,-.7042,.9575;-2.6511,.9409,-.668;-.6905,-1.3477,-2.4141;1.1046,.6784,1.3105;.1329,2.2173,.8991;-.2502,2.6495,1.6629;1.9565,-.7162,-1.1791;1.8263,-.5938,-.2008;-.6098,1.7948,.4317;2.6138,-.0687,-1.437;-.4299,-.445,-2.2217;.506,-.5142,-1.8845;-1.8188,.6243,-.3124;-1.3133,.2272,-1.0829;1.4196,-.2416,1.3637;.6155,-.7569,1.5479; -457.67795974 297.39383518 -755.07179492 -1223.35401607 468.28222115 -912.65643484 454.97847510 2.00593321 29.999998051678 29.999998051678 59.999996103355 -30.071659797705 -2.677816901501 -32.749476699207 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6016 -530.0927 -530.0781 -530.0708 -529.7620 -529.4302 -30.7167 -30.1652 -30.0948 -30.0709 -29.6434 -29.2155 -16.7145 -16.0754 -16.0606 -15.9980 -15.6925 -15.3023 -13.4328 -12.7966 -12.1024 -11.9676 -11.7780 -11.1121 -10.4593 -9.9771 -9.8881 -9.7834 -9.6766 -9.2668 2.6788 4.0221 4.1305 4.1742 4.7986 6.4243 7.5029 8.0633 8.5096 9.1832 9.8228 10.3637 22.0705 22.6217 23.3137 23.8190 24.3525 24.5456 24.8759 25.6425 25.8351 26.3307 26.7002 26.9417 27.7125 28.0339 28.1236 28.6396 29.3877 30.0635 30.6023 31.0780 31.7184 32.5050 32.7705 33.4799 33.5095 34.0510 34.3616 36.2292 36.8523 38.4737 47.3577 47.9419 48.0113 48.0345 48.3836 48.5072 48.6673 48.7239 48.7858 48.8694 48.8741 48.9440 49.2427 49.3777 49.4315 49.6461 50.0421 51.3102 52.1478 52.2984 53.3008 54.2018 54.5340 55.3436 67.5378 68.3159 69.0660 69.2586 69.5998 70.4467 73.6249 73.7200 74.8512 75.4177 76.4562 77.5476 687.6395 688.9950 691.5365 694.5804 695.4407 696.4916 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.857268 0.413255 0.442407 0.427470 0.422777 0.437613 -0.858290 0.413251 -0.880561 0.462330 0.445004 0.419977 -0.880907 0.466965 -0.891313 0.474270 -0.897196 0.440215 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8573 0.5867 0.5576 0.5725 0.5772 0.5624 8.8583 0.5867 8.8806 0.5377 0.5550 0.5800 8.8809 0.5330 8.8913 0.5257 8.8972 0.5598 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8573 0.4133 0.4424 0.4275 0.4228 0.4376 -0.8583 0.4133 -0.8806 0.4623 0.4450 0.4200 -0.8809 0.4670 -0.8913 0.4743 -0.8972 0.4402 1.6540 0.8092 0.8224 0.7993 0.8013 0.8297 1.6566 0.8091 1.6540 0.8142 0.8210 0.8041 1.6568 0.8094 1.6676 0.7990 1.6512 0.8257 1.6540 0.8092 0.8224 0.7993 0.8013 0.8297 1.6566 0.8091 1.6540 0.8142 0.8210 0.8041 1.6568 0.8094 1.6676 0.7990 1.6512 0.8257 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8100 0.7030 0.1158 0.1157 0.7960 0.8014 0.1235 0.7049 0.8098 0.6972 0.6263 0.8033 0.1899 0.1879 0.1207 0.6194 0.2006 0.5965 0.7105 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005791797 -457.636858838422 -1.80611 0.19459 -1.61152 0.79085 -0.11084 0.68001 0.31188 -0.14340 0.16848 1.75721 4.46647 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1992,-1.3392,1.5892;-1.6219,-1.1561,2.4289;-1.5772,-.7042,.9575;-2.6511,.9409,-.668;-.6905,-1.3477,-2.4141;1.1046,.6784,1.3105;.1329,2.2173,.8991;-.2502,2.6495,1.6629;1.9565,-.7162,-1.1791;1.8263,-.5938,-.2008;-.6098,1.7948,.4317;2.6138,-.0687,-1.437;-.4299,-.445,-2.2217;.506,-.5142,-1.8845;-1.8188,.6243,-.3124;-1.3133,.2272,-1.0829;1.4196,-.2416,1.3637;.6155,-.7569,1.5479; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.3938351805 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.894e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1992,-1.3392,1.5892;-1.6219,-1.1561,2.4289;-1.5772,-.7042,.9575;-2.6511,.9409,-.668;-.6905,-1.3477,-2.4141;1.1046,.6784,1.3105;.1329,2.2173,.8991;-.2502,2.6495,1.6629;1.9565,-.7162,-1.1791;1.8263,-.5938,-.2008;-.6098,1.7948,.4317;2.6138,-.0687,-1.437;-.4299,-.445,-2.2217;.506,-.5142,-1.8845;-1.8188,.6243,-.3124;-1.3133,.2272,-1.0829;1.4196,-.2416,1.3637;.6155,-.7569,1.5479; -457.67794528 297.39383518 -755.07178046 -1223.35314524 468.28136479 -912.65549817 454.97755289 2.00593522 29.999998051419 29.999998051419 59.999996102837 -30.071633206367 -2.677815889912 -32.749449096279 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6019 -530.0906 -530.0768 -530.0697 -529.7578 -529.4302 -30.7165 -30.1645 -30.0943 -30.0704 -29.6427 -29.2151 -16.7145 -16.0751 -16.0602 -15.9975 -15.6914 -15.3023 -13.4326 -12.7960 -12.1021 -11.9673 -11.7774 -11.1115 -10.4593 -9.9765 -9.8877 -9.7830 -9.6753 -9.2665 2.6789 4.0223 4.1306 4.1742 4.7989 6.4245 7.5030 8.0634 8.5100 9.1833 9.8231 10.3643 22.0706 22.6220 23.3138 23.8191 24.3528 24.5458 24.8763 25.6430 25.8353 26.3310 26.7006 26.9419 27.7128 28.0342 28.1239 28.6401 29.3879 30.0636 30.6026 31.0783 31.7187 32.5055 32.7713 33.4803 33.5100 34.0518 34.3619 36.2295 36.8529 38.4738 47.3580 47.9423 48.0114 48.0347 48.3840 48.5075 48.6677 48.7244 48.7862 48.8697 48.8747 48.9445 49.2433 49.3780 49.4317 49.6466 50.0428 51.3107 52.1482 52.2985 53.3012 54.2024 54.5342 55.3438 67.5380 68.3162 69.0662 69.2591 69.6005 70.4469 73.6251 73.7203 74.8512 75.4184 76.4567 77.5482 687.6401 688.9969 691.5375 694.5816 695.4414 696.4934 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.857250 0.413248 0.442399 0.427471 0.422764 0.437611 -0.858273 0.413243 -0.880507 0.462313 0.445000 0.419952 -0.880883 0.466950 -0.891321 0.474269 -0.897201 0.440214 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8573 0.5868 0.5576 0.5725 0.5772 0.5624 8.8583 0.5868 8.8805 0.5377 0.5550 0.5800 8.8809 0.5330 8.8913 0.5257 8.8972 0.5598 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8573 0.4132 0.4424 0.4275 0.4228 0.4376 -0.8583 0.4132 -0.8805 0.4623 0.4450 0.4200 -0.8809 0.4670 -0.8913 0.4743 -0.8972 0.4402 1.6540 0.8092 0.8224 0.7993 0.8013 0.8297 1.6566 0.8091 1.6541 0.8142 0.8210 0.8041 1.6568 0.8094 1.6676 0.7990 1.6512 0.8257 1.6540 0.8092 0.8224 0.7993 0.8013 0.8297 1.6566 0.8091 1.6541 0.8142 0.8210 0.8041 1.6568 0.8094 1.6676 0.7990 1.6512 0.8257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8100 0.7030 0.1158 0.1157 0.7960 0.8014 0.1235 0.7049 0.8098 0.6972 0.6263 0.8033 0.1899 0.1879 0.1207 0.6194 0.2006 0.5965 0.7105 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005791797 -457.636844375796 -1.80611 0.19462 -1.61150 0.79085 -0.11086 0.67998 0.31188 -0.14345 0.16843 1.75718 4.46639