Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.984,-.417,.4317;.163,1.4391,2.013;-.8357,1.3889,1.9433;-2.4005,1.1959,1.604;-2.5048,1.4608,.6642;.4112,2.3104,1.6956;-2.5386,.2447,1.6017;1.0212,-.4746,.6713;.7049,.3381,1.2404;-2.4133,1.7517,-1.0691;-3.0717,1.242,-1.5454;-1.5674,1.3489,-1.3062;3.4469,-.5385,-.3644;3.3751,.0056,-1.154;3.3837,-1.4435,-.6871;.1659,-.8215,-.5545;-1.0803,-1.1698,-.0951;.096,.324,-1.367;.8155,-1.8387,-1.2127; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.7335096115 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 2.074e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.984,-.417,.4317;.163,1.4391,2.013;-.8357,1.3889,1.9433;-2.4005,1.1959,1.604;-2.5048,1.4608,.6642;.4112,2.3104,1.6956;-2.5386,.2447,1.6017;1.0212,-.4746,.6713;.7049,.3381,1.2404;-2.4133,1.7517,-1.0691;-3.0717,1.242,-1.5454;-1.5674,1.3489,-1.3062;3.4469,-.5385,-.3644;3.3751,.0056,-1.154;3.3837,-1.4435,-.6871;.1659,-.8215,-.5545;-1.0803,-1.1698,-.0951;.096,.324,-1.367;.8155,-1.8387,-1.2127; -705.39865319 560.73350961 -1266.13216280 -2095.56369773 829.43153493 -1406.59246050 701.19380731 2.00599670 40.999985093869 40.999985093869 81.999970187737 -44.218352599388 -3.736646936757 -47.954999536145 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7932 -681.5357 -681.4937 -531.7138 -531.5997 -530.9357 -530.7258 -530.4600 -192.3084 -35.6784 -34.3898 -34.3510 -32.0085 -31.5506 -30.9666 -30.7370 -30.2291 -18.0670 -17.7019 -17.3783 -16.8122 -16.6283 -16.2658 -15.9607 -15.3261 -15.0346 -13.8416 -13.4616 -13.1039 -13.0655 -12.7454 -12.4801 -12.2508 -12.0355 -11.8323 -11.5887 -11.4643 -11.2250 -10.7523 -10.4554 -10.1982 2.4225 2.8555 3.6816 4.4987 4.7813 5.8860 6.2648 7.1882 7.8223 8.0773 8.4498 8.7112 9.7368 10.2262 10.8306 12.8867 14.2443 15.1079 21.3340 21.9119 22.3981 22.9757 23.3276 24.2216 24.7705 25.1094 25.4592 25.9595 26.2476 26.7798 27.3160 28.1332 28.2678 29.4334 29.8145 29.8779 30.3064 31.0246 31.3809 31.4593 31.9486 32.0719 32.1387 33.0508 33.3344 33.6141 33.8896 34.4341 34.6374 35.0391 35.3088 36.0742 36.6584 36.8961 37.3161 37.5941 38.0883 39.9978 40.8314 41.6207 45.2018 45.7017 45.7949 46.7382 47.0604 47.1986 47.4321 47.7044 47.8048 47.9175 48.1079 48.2522 48.4077 48.5871 48.7195 48.8751 49.1101 49.1637 50.2254 51.5128 52.2285 52.4938 53.2166 53.6899 56.0352 56.5087 58.9269 63.8305 66.4379 66.8684 67.5870 68.2388 68.6163 69.2112 69.8412 71.7510 73.0401 73.4649 74.4297 75.5269 79.1297 81.7732 88.5300 88.8154 89.4485 270.0543 687.3974 688.4510 691.8216 694.9813 697.3553 890.3783 891.9172 899.8003 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.502464 -0.872717 0.476773 -0.864039 0.458956 0.434178 0.436171 -0.801099 0.518904 -0.848236 0.430482 0.461970 -0.811808 0.447538 0.454059 0.723010 -0.371302 -0.404859 -0.370445 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4975 8.8727 0.5232 8.8640 0.5410 0.5658 0.5638 8.8011 0.4811 8.8482 0.5695 0.5380 8.8118 0.5525 0.5459 4.2770 9.3713 9.4049 9.3704 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5025 -0.8727 0.4768 -0.8640 0.4590 0.4342 0.4362 -0.8011 0.5189 -0.8482 0.4305 0.4620 -0.8118 0.4475 0.4541 0.7230 -0.3713 -0.4049 -0.3704 0.7661 1.6854 0.7990 1.6915 0.8127 0.7934 0.7965 1.8376 0.7514 1.6908 0.7959 0.7972 1.7460 0.7817 0.7807 3.6345 1.0392 1.0054 1.0386 0.7661 1.6854 0.7990 1.6915 0.8127 0.7934 0.7965 1.8376 0.7514 1.6908 0.7959 0.7972 1.7460 0.7817 0.7807 3.6345 1.0392 1.0054 1.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6037 0.1595 0.6011 0.7904 0.2460 0.1968 0.6666 0.7844 0.1452 0.4984 0.6848 0.7969 0.7144 0.7802 0.7694 0.9862 0.8861 0.9918 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 4 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006788419 -705.340062554967 -0.40265 1.16775 0.76510 9.21318 -8.64337 0.56981 5.95403 -6.53041 -0.57638 1.11457 2.83302 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9842,-.417,.4319;.163,1.4393,2.0128;-.8357,1.3897,1.9428;-2.4003,1.1958,1.6039;-2.5051,1.4608,.6641;.4117,2.3103,1.6951;-2.5386,.2446,1.6015;1.0213,-.4748,.6716;.705,.3376,1.2411;-2.4134,1.7517,-1.0693;-3.0716,1.2419,-1.5456;-1.5675,1.3488,-1.306;3.4471,-.539,-.3643;3.3755,.0065,-1.1529;3.3822,-1.4433,-.6885;.166,-.8216,-.5542;-1.0801,-1.1703,-.0948;.0957,.3242,-1.3664;.8156,-1.8384,-1.2129; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.7365850242 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 2.075e-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 0.008 sec Total time needed 0.014 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9842,-.417,.4319;.163,1.4393,2.0128;-.8357,1.3897,1.9428;-2.4003,1.1958,1.6039;-2.5051,1.4608,.6641;.4117,2.3103,1.6951;-2.5386,.2446,1.6015;1.0213,-.4748,.6716;.705,.3376,1.2411;-2.4134,1.7517,-1.0693;-3.0716,1.2419,-1.5456;-1.5675,1.3488,-1.306;3.4471,-.539,-.3643;3.3755,.0065,-1.1529;3.3822,-1.4433,-.6885;.166,-.8216,-.5542;-1.0801,-1.1703,-.0948;.0957,.3242,-1.3664;.8156,-1.8384,-1.2129; -705.39865993 560.73658502 -1266.13524495 -2095.56834011 829.43309516 -1406.59276677 701.19410684 2.00599628 40.999985337510 40.999985337510 81.999970675020 -44.218371398397 -3.736648269133 -47.955019667530 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7941 -681.5362 -681.4944 -531.7138 -531.6024 -530.9343 -530.7264 -530.4608 -192.3092 -35.6792 -34.3905 -34.3518 -32.0094 -31.5514 -30.9671 -30.7376 -30.2296 -18.0677 -17.7029 -17.3787 -16.8123 -16.6292 -16.2660 -15.9613 -15.3269 -15.0352 -13.8415 -13.4622 -13.1048 -13.0660 -12.7460 -12.4805 -12.2517 -12.0361 -11.8330 -11.5893 -11.4650 -11.2257 -10.7520 -10.4560 -10.1984 2.4228 2.8557 3.6815 4.4987 4.7824 5.8860 6.2636 7.1883 7.8212 8.0766 8.4491 8.7104 9.7372 10.2247 10.8302 12.8855 14.2440 15.1070 21.3333 21.9119 22.3983 22.9758 23.3271 24.2212 24.7701 25.1088 25.4595 25.9594 26.2473 26.7799 27.3154 28.1341 28.2672 29.4334 29.8139 29.8762 30.3055 31.0258 31.3805 31.4579 31.9495 32.0722 32.1377 33.0515 33.3335 33.6143 33.8892 34.4346 34.6355 35.0371 35.3080 36.0763 36.6564 36.8959 37.3166 37.5934 38.0895 39.9978 40.8307 41.6201 45.2016 45.7009 45.7946 46.7371 47.0603 47.1989 47.4313 47.7038 47.8043 47.9171 48.1077 48.2521 48.4069 48.5877 48.7188 48.8745 49.1089 49.1626 50.2252 51.5112 52.2300 52.4924 53.2157 53.6888 56.0332 56.5076 58.9255 63.8315 66.4384 66.8689 67.5854 68.2378 68.6192 69.2107 69.8402 71.7537 73.0422 73.4603 74.4277 75.5264 79.1280 81.7713 88.5293 88.8144 89.4479 270.0536 687.3984 688.4514 691.8215 694.9791 697.3513 890.3773 891.9163 899.7988 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.502443 -0.872720 0.476790 -0.864034 0.458952 0.434163 0.436180 -0.801110 0.518915 -0.848253 0.430481 0.461965 -0.811814 0.447496 0.454086 0.723039 -0.371289 -0.404850 -0.370440 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4976 8.8727 0.5232 8.8640 0.5410 0.5658 0.5638 8.8011 0.4811 8.8483 0.5695 0.5380 8.8118 0.5525 0.5459 4.2770 9.3713 9.4048 9.3704 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5024 -0.8727 0.4768 -0.8640 0.4590 0.4342 0.4362 -0.8011 0.5189 -0.8483 0.4305 0.4620 -0.8118 0.4475 0.4541 0.7230 -0.3713 -0.4048 -0.3704 0.7661 1.6854 0.7990 1.6915 0.8127 0.7934 0.7965 1.8376 0.7514 1.6908 0.7959 0.7972 1.7460 0.7817 0.7807 3.6345 1.0393 1.0054 1.0386 0.7661 1.6854 0.7990 1.6915 0.8127 0.7934 0.7965 1.8376 0.7514 1.6908 0.7959 0.7972 1.7460 0.7817 0.7807 3.6345 1.0393 1.0054 1.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6037 0.1595 0.6010 0.7904 0.2460 0.1968 0.6666 0.7844 0.1452 0.4984 0.6848 0.7969 0.7144 0.7803 0.7694 0.9862 0.8861 0.9918 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 4 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006788568 -705.340065891593 -0.40363 1.16752 0.76389 9.21424 -8.64334 0.57091 5.95221 -6.52871 -0.57650 1.11436 2.83248 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9842,-.417,.4319;.163,1.4393,2.0128;-.8357,1.3897,1.9428;-2.4003,1.1958,1.6039;-2.5051,1.4608,.6641;.4117,2.3103,1.6951;-2.5386,.2446,1.6015;1.0213,-.4748,.6716;.705,.3376,1.2411;-2.4134,1.7517,-1.0693;-3.0716,1.2419,-1.5456;-1.5675,1.3488,-1.306;3.4471,-.539,-.3643;3.3755,.0065,-1.1529;3.3822,-1.4433,-.6885;.166,-.8216,-.5542;-1.0801,-1.1703,-.0948;.0957,.3242,-1.3664;.8156,-1.8384,-1.2129; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.7365850242 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 2.075e-02 Time for diagonalization 0.007 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 0.016 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9842,-.417,.4319;.163,1.4393,2.0128;-.8357,1.3897,1.9428;-2.4003,1.1958,1.6039;-2.5051,1.4608,.6641;.4117,2.3103,1.6951;-2.5386,.2446,1.6015;1.0213,-.4748,.6716;.705,.3376,1.2411;-2.4134,1.7517,-1.0693;-3.0716,1.2419,-1.5456;-1.5675,1.3488,-1.306;3.4471,-.539,-.3643;3.3755,.0065,-1.1529;3.3822,-1.4433,-.6885;.166,-.8216,-.5542;-1.0801,-1.1703,-.0948;.0957,.3242,-1.3664;.8156,-1.8384,-1.2129; -705.39865028 560.73658502 -1266.13523530 -2095.56825255 829.43301725 -1406.59261926 701.19396898 2.00599646 40.999985336747 40.999985336747 81.999970673494 -44.218392052261 -3.736648861024 -47.955040913285 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7937 -681.5365 -681.4944 -531.7128 -531.6011 -530.9350 -530.7255 -530.4603 -192.3094 -35.6792 -34.3905 -34.3518 -32.0089 -31.5510 -30.9670 -30.7374 -30.2294 -18.0674 -17.7027 -17.3784 -16.8125 -16.6289 -16.2658 -15.9612 -15.3269 -15.0353 -13.8413 -13.4621 -13.1046 -13.0659 -12.7459 -12.4805 -12.2515 -12.0362 -11.8330 -11.5891 -11.4650 -11.2253 -10.7522 -10.4557 -10.1983 2.4230 2.8558 3.6817 4.4987 4.7825 5.8862 6.2638 7.1883 7.8212 8.0767 8.4492 8.7105 9.7372 10.2248 10.8302 12.8855 14.2439 15.1069 21.3334 21.9119 22.3985 22.9759 23.3273 24.2215 24.7702 25.1089 25.4598 25.9596 26.2474 26.7801 27.3155 28.1341 28.2673 29.4337 29.8140 29.8763 30.3057 31.0259 31.3806 31.4581 31.9496 32.0723 32.1377 33.0514 33.3335 33.6143 33.8892 34.4347 34.6355 35.0372 35.3080 36.0762 36.6565 36.8958 37.3166 37.5933 38.0894 39.9980 40.8308 41.6202 45.2017 45.7008 45.7946 46.7374 47.0604 47.1991 47.4315 47.7038 47.8045 47.9172 48.1080 48.2523 48.4070 48.5877 48.7189 48.8745 49.1091 49.1626 50.2254 51.5113 52.2300 52.4925 53.2158 53.6890 56.0332 56.5076 58.9256 63.8319 66.4386 66.8690 67.5854 68.2379 68.6192 69.2107 69.8401 71.7540 73.0425 73.4606 74.4278 75.5263 79.1282 81.7714 88.5293 88.8143 89.4478 270.0534 687.3990 688.4520 691.8218 694.9795 697.3519 890.3775 891.9162 899.7988 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.502431 -0.872728 0.476792 -0.864035 0.458947 0.434164 0.436182 -0.801107 0.518925 -0.848248 0.430475 0.461966 -0.811803 0.447493 0.454081 0.723041 -0.371285 -0.404844 -0.370444 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4976 8.8727 0.5232 8.8640 0.5411 0.5658 0.5638 8.8011 0.4811 8.8482 0.5695 0.5380 8.8118 0.5525 0.5459 4.2770 9.3713 9.4048 9.3704 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5024 -0.8727 0.4768 -0.8640 0.4589 0.4342 0.4362 -0.8011 0.5189 -0.8482 0.4305 0.4620 -0.8118 0.4475 0.4541 0.7230 -0.3713 -0.4048 -0.3704 0.7661 1.6854 0.7990 1.6915 0.8127 0.7934 0.7965 1.8376 0.7514 1.6908 0.7959 0.7972 1.7461 0.7817 0.7807 3.6345 1.0393 1.0055 1.0386 0.7661 1.6854 0.7990 1.6915 0.8127 0.7934 0.7965 1.8376 0.7514 1.6908 0.7959 0.7972 1.7461 0.7817 0.7807 3.6345 1.0393 1.0055 1.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6037 0.1595 0.6010 0.7904 0.2460 0.1968 0.6666 0.7844 0.1452 0.4984 0.6847 0.7969 0.7144 0.7803 0.7694 0.9862 0.8861 0.9918 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 4 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006788568 -705.340056241483 -0.40363 1.16757 0.76394 9.21424 -8.64336 0.57088 5.95221 -6.52872 -0.57651 1.11439 2.83255