Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.01,-1.8202,.0274;-1.2127,-1.61,.5796;-2.6844,-2.1119,.6428;1.2908,1.6454,-.4397;.9048,-1.1277,1.0763;-1.0915,1.3305,-.3866;-2.3194,.5272,-1.1252;-2.2092,.3829,-2.0661;2.4772,-1.0662,.26;2.4626,-.1781,-.1564;-2.3044,-.3768,-.7142;3.1974,-1.0407,.8917;.0267,-.9451,1.474;-.0934,.0035,1.3408;2.2024,1.4464,-.7378;2.1817,1.4968,-1.6941;-.3543,1.7343,.144;-.7042,2.5375,.5322; 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 289.2502446824 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 3.071e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 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:-2.01,-1.8202,.0274;-1.2127,-1.61,.5796;-2.6844,-2.1119,.6428;1.2908,1.6454,-.4397;.9048,-1.1277,1.0763;-1.0915,1.3305,-.3866;-2.3194,.5272,-1.1252;-2.2092,.3829,-2.0661;2.4772,-1.0662,.26;2.4626,-.1781,-.1564;-2.3044,-.3768,-.7142;3.1974,-1.0407,.8917;.0267,-.9451,1.474;-.0934,.0035,1.3408;2.2024,1.4464,-.7378;2.1817,1.4968,-1.6941;-.3543,1.7343,.144;-.7042,2.5375,.5322; -457.67996853 289.25024468 -746.93021322 -1207.09074853 460.16053531 -912.65571031 454.97574178 2.00594367 29.999996473954 29.999996473954 59.999992947908 -30.072738887183 -2.678142162535 -32.750881049719 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 -530.4700 -530.1356 -530.1260 -529.8621 -529.7856 -529.5710 -30.6331 -30.2557 -30.0992 -29.8366 -29.6893 -29.2959 -16.5227 -16.2369 -16.1200 -15.7952 -15.7553 -15.3884 -13.4268 -12.6883 -12.3847 -11.9008 -11.6247 -11.0461 -10.3256 -10.0298 -9.9544 -9.7578 -9.5957 -9.4132 2.8611 3.8264 4.1706 4.5224 4.6915 6.0270 7.9597 8.2258 8.4523 9.3157 9.8063 10.2705 22.4172 22.7669 23.4045 23.6211 24.0293 24.3661 24.8356 25.6519 25.6991 25.8485 26.6872 26.9069 27.5528 27.6908 28.2995 28.6843 28.9277 29.8753 31.3003 31.7174 32.1567 32.5992 32.9783 33.2258 33.6026 33.8001 34.4498 35.2098 37.6829 38.3223 45.8869 47.9930 48.3282 48.3585 48.4714 48.5211 48.7048 48.7322 48.7968 48.8610 48.9809 49.1063 49.2415 49.2738 49.5127 49.5887 49.9036 50.7590 52.1607 53.0128 53.6225 53.9038 54.4949 54.6398 68.0499 68.7413 69.1792 69.4350 69.5460 69.8007 74.2508 74.6524 75.2055 75.5053 75.9029 76.8758 686.2554 690.6843 691.9914 694.7486 694.9934 696.3609 -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 -0.877676 0.461652 0.419045 0.458667 0.453972 0.465579 -0.879233 0.420155 -0.868021 0.449218 0.461086 0.416022 -0.895673 0.425412 -0.867205 0.417322 -0.889045 0.428723 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 8.8777 0.5383 0.5810 0.5413 0.5460 0.5344 8.8792 0.5798 8.8680 0.5508 0.5389 0.5840 8.8957 0.5746 8.8672 0.5827 8.8890 0.5713 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 -0.8777 0.4617 0.4190 0.4587 0.4540 0.4656 -0.8792 0.4202 -0.8680 0.4492 0.4611 0.4160 -0.8957 0.4254 -0.8672 0.4173 -0.8890 0.4287 1.6562 0.8131 0.8049 0.8102 0.8193 0.8108 1.6541 0.8037 1.6563 0.8222 0.8146 0.8067 1.6476 0.8283 1.6597 0.8059 1.6602 0.7976 1.6562 0.8131 0.8049 0.8102 0.8193 0.8108 1.6541 0.8037 1.6563 0.8222 0.8146 0.8067 1.6476 0.8283 1.6597 0.8059 1.6602 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6346 0.8043 0.1840 0.1783 0.6748 0.1333 0.1469 0.6743 0.1873 0.6197 0.8037 0.6301 0.6710 0.8075 0.1502 0.7501 0.8061 0.7955 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005467548 -457.638737165156 -0.25605 0.01069 -0.24536 0.99756 -0.08527 0.91228 -0.39823 0.00778 -0.39044 1.02221 2.59824 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0073,-1.8198,.0266;-1.2123,-1.6087,.5818;-2.6825,-2.1129,.6402;1.2915,1.6469,-.4406;.9063,-1.1285,1.0767;-1.0975,1.3331,-.3877;-2.3224,.5274,-1.1248;-2.2105,.3813,-2.0655;2.4785,-1.0684,.2585;2.4655,-.1792,-.1551;-2.308,-.3758,-.7117;3.1973,-1.0449,.8916;.0282,-.9452,1.4734;-.0906,.0036,1.3411;2.2035,1.447,-.735;2.1852,1.4948,-1.6918;-.3581,1.7376,.1396;-.7067,2.5396,.5317; 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 289.1664756558 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 3.068e-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 0.021 sec Total time needed 0.026 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:-2.0073,-1.8198,.0266;-1.2123,-1.6087,.5818;-2.6825,-2.1129,.6402;1.2915,1.6469,-.4406;.9063,-1.1285,1.0767;-1.0975,1.3331,-.3877;-2.3224,.5274,-1.1248;-2.2105,.3813,-2.0655;2.4785,-1.0684,.2585;2.4655,-.1792,-.1551;-2.308,-.3758,-.7117;3.1973,-1.0449,.8916;.0282,-.9452,1.4734;-.0906,.0036,1.3411;2.2035,1.447,-.735;2.1852,1.4948,-1.6918;-.3581,1.7376,.1396;-.7067,2.5396,.5317; -457.67991129 289.16647566 -746.84638694 -1206.92587136 460.07948442 -912.65629291 454.97638162 2.00594213 29.999996757858 29.999996757858 59.999993515716 -30.072775905113 -2.678094902783 -32.750870807895 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 -530.4536 -530.1380 -530.1250 -529.8617 -529.7909 -529.5763 -30.6226 -30.2562 -30.0970 -29.8372 -29.6920 -29.3009 -16.5127 -16.2313 -16.1156 -15.7975 -15.7570 -15.3941 -13.4192 -12.6884 -12.3879 -11.8949 -11.6267 -11.0486 -10.3154 -10.0269 -9.9563 -9.7561 -9.5995 -9.4191 2.8633 3.8252 4.1727 4.5228 4.6908 6.0180 7.9562 8.2255 8.4465 9.3097 9.8136 10.2739 22.4240 22.7691 23.4010 23.6176 24.0312 24.3634 24.8321 25.6547 25.7024 25.8467 26.6934 26.9023 27.5538 27.6941 28.2924 28.6715 28.9310 29.8702 31.3009 31.7056 32.1557 32.5979 32.9958 33.2233 33.5923 33.7971 34.4534 35.2046 37.6682 38.3267 45.8911 47.9946 48.3271 48.3682 48.4696 48.5314 48.7059 48.7349 48.8024 48.8593 48.9825 49.1052 49.2345 49.2705 49.5089 49.5916 49.9027 50.7498 52.1528 53.0006 53.6249 53.9123 54.4933 54.6401 68.0388 68.7173 69.1747 69.4209 69.5532 69.8220 74.2277 74.6556 75.1935 75.5002 75.9303 76.9031 686.2613 690.6802 691.9749 694.7397 694.9959 696.3601 -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 -0.877603 0.461752 0.418843 0.458650 0.454055 0.465692 -0.879177 0.420254 -0.867840 0.449150 0.461031 0.415986 -0.895399 0.425280 -0.867003 0.417347 -0.889449 0.428432 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 8.8776 0.5382 0.5812 0.5413 0.5459 0.5343 8.8792 0.5797 8.8678 0.5509 0.5390 0.5840 8.8954 0.5747 8.8670 0.5827 8.8894 0.5716 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 -0.8776 0.4618 0.4188 0.4587 0.4541 0.4657 -0.8792 0.4203 -0.8678 0.4491 0.4610 0.4160 -0.8954 0.4253 -0.8670 0.4173 -0.8894 0.4284 1.6564 0.8129 0.8050 0.8103 0.8192 0.8106 1.6542 0.8036 1.6565 0.8222 0.8147 0.8067 1.6477 0.8283 1.6600 0.8059 1.6592 0.7979 1.6564 0.8129 0.8050 0.8103 0.8192 0.8106 1.6542 0.8036 1.6565 0.8222 0.8147 0.8067 1.6477 0.8283 1.6600 0.8059 1.6592 0.7979 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6345 0.8045 0.1840 0.1782 0.6753 0.1328 0.1469 0.6743 0.1874 0.6195 0.8037 0.6301 0.6713 0.8075 0.1499 0.7505 0.8062 0.7958 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005463366 -457.638738540751 -0.25544 0.01235 -0.24308 0.99232 -0.08710 0.90522 -0.38770 0.00585 -0.38185 1.01209 2.57252 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.0073,-1.8198,.0266;-1.2123,-1.6087,.5818;-2.6825,-2.1129,.6402;1.2915,1.6469,-.4406;.9063,-1.1285,1.0767;-1.0975,1.3331,-.3877;-2.3224,.5274,-1.1248;-2.2105,.3813,-2.0655;2.4785,-1.0684,.2585;2.4655,-.1792,-.1551;-2.308,-.3758,-.7117;3.1973,-1.0449,.8916;.0282,-.9452,1.4734;-.0906,.0036,1.3411;2.2035,1.447,-.735;2.1852,1.4948,-1.6918;-.3581,1.7376,.1396;-.7067,2.5396,.5317; 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 289.1664756558 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 3.068e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.024 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:-2.0073,-1.8198,.0266;-1.2123,-1.6087,.5818;-2.6825,-2.1129,.6402;1.2915,1.6469,-.4406;.9063,-1.1285,1.0767;-1.0975,1.3331,-.3877;-2.3224,.5274,-1.1248;-2.2105,.3813,-2.0655;2.4785,-1.0684,.2585;2.4655,-.1792,-.1551;-2.308,-.3758,-.7117;3.1973,-1.0449,.8916;.0282,-.9452,1.4734;-.0906,.0036,1.3411;2.2035,1.447,-.735;2.1852,1.4948,-1.6918;-.3581,1.7376,.1396;-.7067,2.5396,.5317; 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