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:-.7809,1.1974,-.6361;2.0114,1.9823,.3347;2.6545,2.3485,-.2767;-3.3265,-.4685,.4321;-2.6206,-.8164,.9871;2.4772,1.2611,.8246;-3.2642,-1.0005,-.3671;.1029,.7081,-.7707;.8617,1.2543,-.3648;-2.1512,1.8321,-.3442;-2.7104,1.0704,-.063;-2.1498,2.4503,.39;3.0496,-.2352,1.412;2.7058,-.8087,.7128;2.5451,-.4877,2.1895;.0849,-.7663,-.3589;-.8716,-1.3934,-1.1173;1.3619,-1.2596,-.5996;-.22,-.8513,1.0003; 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 563.9482284925 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 2.109e-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:-.7809,1.1974,-.6361;2.0114,1.9823,.3347;2.6545,2.3485,-.2767;-3.3265,-.4685,.4321;-2.6206,-.8164,.9871;2.4772,1.2611,.8246;-3.2642,-1.0005,-.3671;.1029,.7081,-.7707;.8617,1.2543,-.3648;-2.1512,1.8321,-.3442;-2.7104,1.0704,-.063;-2.1498,2.4503,.39;3.0496,-.2352,1.412;2.7058,-.8087,.7128;2.5451,-.4877,2.1895;.0849,-.7663,-.3589;-.8716,-1.3934,-1.1173;1.3619,-1.2596,-.5996;-.22,-.8513,1.0003; -705.40425839 563.94822849 -1269.35248689 -2101.90209653 832.54960965 -1406.58859426 701.18433587 2.00601828 40.999937349969 40.999937349969 81.999874699938 -44.217245742847 -3.737320393708 -47.954566136555 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 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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 -681.7715 -681.6510 -681.5185 -531.5196 -531.0618 -531.0566 -531.0133 -530.9471 -192.3357 -35.7125 -34.4663 -34.3319 -31.8542 -31.2548 -31.1130 -30.7859 -30.6467 -17.8733 -17.7675 -16.9944 -16.8850 -16.6967 -16.6829 -16.0069 -15.3158 -15.0867 -13.8134 -13.5319 -13.2399 -12.8801 -12.6763 -12.5396 -12.5312 -12.0689 -11.9125 -11.5277 -11.4198 -10.9311 -10.8649 -10.6497 -10.6072 2.5988 3.0421 3.8108 4.0451 5.3902 5.7816 6.5104 7.5154 7.6989 8.1111 8.2397 8.7436 9.5776 10.1267 10.8146 13.1210 14.2255 15.0905 21.5971 22.2071 22.3878 22.9964 23.5708 24.2237 24.6192 25.0186 25.1988 26.2304 26.2932 26.8216 27.1076 27.9216 28.3018 29.5708 29.8760 30.1360 30.5807 30.8323 31.1039 31.6592 31.8828 32.1984 32.6954 33.0327 33.5888 33.7226 33.9238 34.3128 34.5567 34.9637 35.4892 35.9437 36.6095 36.9891 37.4384 38.1482 38.8583 40.0760 40.8778 41.9899 45.0950 45.6319 46.0135 46.8006 46.8779 47.3375 47.5212 47.7071 47.7424 47.8342 47.9625 48.0523 48.3665 48.4463 48.5674 48.8170 48.9202 49.0505 49.1527 51.7254 51.9886 52.6155 52.8767 53.6574 56.6623 57.4448 59.1423 64.7417 65.9900 67.0165 67.7146 68.0839 68.3063 69.1333 69.5969 72.1601 72.8583 73.8310 74.0213 75.2292 79.0154 82.1426 88.3512 88.9781 89.3871 270.0704 687.2240 688.3726 692.4269 694.0165 697.6272 890.6559 892.0946 900.0202 -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 0.512665 -0.866795 0.436878 -0.827913 0.453389 0.466722 0.449094 -0.805939 0.506716 -0.861303 0.466213 0.434019 -0.843174 0.466141 0.438335 0.725809 -0.366201 -0.384183 -0.400473 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 0.4873 8.8668 0.5631 8.8279 0.5466 0.5333 0.5509 8.8059 0.4933 8.8613 0.5338 0.5660 8.8432 0.5339 0.5617 4.2742 9.3662 9.3842 9.4005 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 0.5127 -0.8668 0.4369 -0.8279 0.4534 0.4667 0.4491 -0.8059 0.5067 -0.8613 0.4662 0.4340 -0.8432 0.4661 0.4383 0.7258 -0.3662 -0.3842 -0.4005 0.7611 1.6902 0.7909 1.7286 0.7891 0.8067 0.7867 1.8306 0.7680 1.6944 0.8055 0.7933 1.7118 0.7923 0.7906 3.6321 1.0457 1.0321 1.0038 0.7611 1.6902 0.7909 1.7286 0.7891 0.8067 0.7867 1.8306 0.7680 1.6944 0.8055 0.7933 1.7118 0.7923 0.7906 3.6321 1.0457 1.0321 1.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5403 0.2153 0.7897 0.6406 0.2223 0.7583 0.7726 0.1563 0.1652 0.5396 0.6976 0.6482 0.7915 0.7132 0.7890 0.9925 0.9155 0.9330 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006908130 -705.343870331485 -0.61147 0.73710 0.12563 10.22295 -9.18841 1.03454 4.02646 -3.25636 0.77010 1.29580 3.29367 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:-.7811,1.197,-.6374;2.0112,1.9821,.3339;2.6553,2.3476,-.2768;-3.3253,-.4687,.4344;-2.6188,-.8153,.9896;2.476,1.2608,.8249;-3.2627,-1.0017,-.3641;.1029,.708,-.7719;.8615,1.2543,-.3656;-2.151,1.8317,-.3433;-2.7099,1.0706,-.06;-2.1478,2.4508,.3901;3.0471,-.2353,1.4142;2.7041,-.8089,.7146;2.5405,-.4867,2.1906;.0851,-.7665,-.3601;-.871,-1.3936,-1.1189;1.3623,-1.2594,-.6005;-.2202,-.8517,.9989; 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 563.9812910453 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 2.109e-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 0.010 sec Total time needed 0.020 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:-.7811,1.197,-.6374;2.0112,1.9821,.3339;2.6553,2.3476,-.2768;-3.3253,-.4687,.4344;-2.6188,-.8153,.9896;2.476,1.2608,.8249;-3.2627,-1.0017,-.3641;.1029,.708,-.7719;.8615,1.2543,-.3656;-2.151,1.8317,-.3433;-2.7099,1.0706,-.06;-2.1478,2.4508,.3901;3.0471,-.2353,1.4142;2.7041,-.8089,.7146;2.5405,-.4867,2.1906;.0851,-.7665,-.3601;-.871,-1.3936,-1.1189;1.3623,-1.2594,-.6005;-.2202,-.8517,.9989; -705.40427189 563.98129105 -1269.38556294 -2101.96628339 832.58072045 -1406.58871959 701.18444770 2.00601814 40.999938629434 40.999938629434 81.999877258867 -44.217240269825 -3.737321361036 -47.954561630862 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 -681.7726 -681.6549 -681.5173 -531.5203 -531.0634 -531.0564 -531.0134 -530.9482 -192.3368 -35.7136 -34.4670 -34.3333 -31.8550 -31.2554 -31.1138 -30.7867 -30.6476 -17.8740 -17.7680 -16.9951 -16.8851 -16.6974 -16.6839 -16.0084 -15.3169 -15.0872 -13.8145 -13.5326 -13.2410 -12.8811 -12.6768 -12.5413 -12.5314 -12.0696 -11.9128 -11.5289 -11.4216 -10.9320 -10.8649 -10.6506 -10.6077 2.5980 3.0421 3.8101 4.0451 5.3917 5.7810 6.5095 7.5140 7.6976 8.1112 8.2402 8.7420 9.5763 10.1258 10.8136 13.1199 14.2259 15.0889 21.5970 22.2071 22.3877 22.9955 23.5693 24.2219 24.6177 25.0177 25.1997 26.2303 26.2928 26.8204 27.1109 27.9237 28.3001 29.5713 29.8753 30.1341 30.5803 30.8320 31.0994 31.6582 31.8816 32.1998 32.6920 33.0303 33.5902 33.7247 33.9227 34.3111 34.5569 34.9657 35.4867 35.9415 36.6075 36.9898 37.4391 38.1441 38.8679 40.0740 40.8772 41.9885 45.0935 45.6320 46.0117 46.8004 46.8761 47.3369 47.5203 47.7065 47.7419 47.8353 47.9606 48.0536 48.3648 48.4442 48.5676 48.8166 48.9182 49.0472 49.1513 51.7267 51.9876 52.6149 52.8769 53.6571 56.6636 57.4433 59.1418 64.7425 65.9901 67.0172 67.7153 68.0853 68.3070 69.1319 69.5961 72.1579 72.8573 73.8285 74.0166 75.2269 79.0154 82.1430 88.3507 88.9773 89.3873 270.0685 687.2248 688.3713 692.4259 694.0144 697.6253 890.6539 892.0953 900.0202 -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 0.512665 -0.866817 0.436917 -0.827933 0.453335 0.466683 0.449132 -0.805914 0.506728 -0.861297 0.466236 0.433984 -0.843144 0.466137 0.438334 0.725795 -0.366148 -0.384177 -0.400518 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 0.4873 8.8668 0.5631 8.8279 0.5467 0.5333 0.5509 8.8059 0.4933 8.8613 0.5338 0.5660 8.8431 0.5339 0.5617 4.2742 9.3661 9.3842 9.4005 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 0.5127 -0.8668 0.4369 -0.8279 0.4533 0.4667 0.4491 -0.8059 0.5067 -0.8613 0.4662 0.4340 -0.8431 0.4661 0.4383 0.7258 -0.3661 -0.3842 -0.4005 0.7612 1.6902 0.7909 1.7286 0.7892 0.8067 0.7867 1.8307 0.7680 1.6944 0.8055 0.7933 1.7118 0.7923 0.7906 3.6321 1.0457 1.0321 1.0037 0.7612 1.6902 0.7909 1.7286 0.7892 0.8067 0.7867 1.8307 0.7680 1.6944 0.8055 0.7933 1.7118 0.7923 0.7906 3.6321 1.0457 1.0321 1.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5403 0.2153 0.7897 0.6406 0.2223 0.7583 0.7726 0.1563 0.1652 0.5396 0.6976 0.6482 0.7915 0.7132 0.7890 0.9926 0.9155 0.9328 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006909095 -705.343878427625 -0.61366 0.73986 0.12620 10.22429 -9.18809 1.03619 4.04120 -3.26837 0.77282 1.29880 3.30129 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:-.7803,1.1968,-.6394;2.0102,1.9818,.3325;2.6557,2.3471,-.277;-3.3207,-.4683,.442;-2.6136,-.8146,.9965;2.4738,1.2606,.8246;-3.2596,-1.0021,-.3561;.1034,.7077,-.7752;.8625,1.2535,-.3693;-2.149,1.8317,-.3412;-2.7084,1.0705,-.0592;-2.145,2.4494,.3935;3.0389,-.2352,1.4195;2.6972,-.8098,.7202;2.5312,-.4855,2.1954;.0856,-.7668,-.3636;-.8708,-1.3938,-1.1221;1.3628,-1.2599,-.6039;-.2194,-.852,.9956; 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 564.1114661297 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 2.109e-02 Time for diagonalization 0.008 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 0.018 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:-.7803,1.1968,-.6394;2.0102,1.9818,.3325;2.6557,2.3471,-.277;-3.3207,-.4683,.442;-2.6136,-.8146,.9965;2.4738,1.2606,.8246;-3.2596,-1.0021,-.3561;.1034,.7077,-.7752;.8625,1.2535,-.3693;-2.149,1.8317,-.3412;-2.7084,1.0705,-.0592;-2.145,2.4494,.3935;3.0389,-.2352,1.4195;2.6972,-.8098,.7202;2.5312,-.4855,2.1954;.0856,-.7668,-.3636;-.8708,-1.3938,-1.1221;1.3628,-1.2599,-.6039;-.2194,-.852,.9956; -705.40430870 564.11146613 -1269.51577483 -2102.22679348 832.71101865 -1406.58864182 701.18433312 2.00601835 40.999941799439 40.999941799439 81.999883598878 -44.217275577927 -3.737339469176 -47.954615047103 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 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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 -681.7722 -681.6556 -681.5178 -531.5193 -531.0627 -531.0544 -531.0120 -530.9467 -192.3363 -35.7138 -34.4669 -34.3340 -31.8545 -31.2543 -31.1130 -30.7858 -30.6467 -17.8735 -17.7671 -16.9959 -16.8847 -16.6964 -16.6821 -16.0090 -15.3164 -15.0874 -13.8150 -13.5336 -13.2410 -12.8809 -12.6761 -12.5406 -12.5305 -12.0682 -11.9129 -11.5299 -11.4222 -10.9307 -10.8651 -10.6496 -10.6058 2.5993 3.0440 3.8108 4.0466 5.3959 5.7799 6.5111 7.5146 7.6984 8.1138 8.2416 8.7414 9.5768 10.1280 10.8142 13.1187 14.2329 15.0875 21.5977 22.2114 22.3902 22.9929 23.5666 24.2200 24.6213 25.0187 25.2022 26.2309 26.2927 26.8226 27.1148 27.9304 28.2937 29.5791 29.8763 30.1322 30.5777 30.8308 31.1062 31.6571 31.8838 32.1999 32.6877 33.0212 33.5978 33.7321 33.9204 34.3120 34.5589 34.9705 35.4861 35.9460 36.6040 36.9895 37.4409 38.1358 38.8886 40.0653 40.8693 41.9877 45.0928 45.6353 46.0067 46.8012 46.8749 47.3375 47.5219 47.7081 47.7389 47.8360 47.9644 48.0520 48.3646 48.4466 48.5689 48.8191 48.9157 49.0494 49.1587 51.7276 51.9875 52.6186 52.8735 53.6597 56.6799 57.4458 59.1438 64.7480 66.0001 67.0160 67.7154 68.0864 68.3090 69.1315 69.5951 72.1665 72.8510 73.8257 74.0158 75.2254 79.0237 82.1476 88.3528 88.9778 89.3906 270.0660 687.2313 688.3739 692.4183 694.0145 697.6275 890.6541 892.1000 900.0254 -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 0.512775 -0.866843 0.436895 -0.828062 0.453296 0.466772 0.449105 -0.805872 0.506714 -0.861345 0.466256 0.434036 -0.843178 0.466191 0.438352 0.725830 -0.365994 -0.384183 -0.400746 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 0.4872 8.8668 0.5631 8.8281 0.5467 0.5332 0.5509 8.8059 0.4933 8.8613 0.5337 0.5660 8.8432 0.5338 0.5616 4.2742 9.3660 9.3842 9.4007 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 0.5128 -0.8668 0.4369 -0.8281 0.4533 0.4668 0.4491 -0.8059 0.5067 -0.8613 0.4663 0.4340 -0.8432 0.4662 0.4384 0.7258 -0.3660 -0.3842 -0.4007 0.7610 1.6902 0.7909 1.7284 0.7893 0.8066 0.7867 1.8308 0.7680 1.6944 0.8055 0.7933 1.7118 0.7922 0.7907 3.6321 1.0460 1.0321 1.0035 0.7610 1.6902 0.7909 1.7284 0.7893 0.8066 0.7867 1.8308 0.7680 1.6944 0.8055 0.7933 1.7118 0.7922 0.7907 3.6321 1.0460 1.0321 1.0035 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5404 0.2151 0.7897 0.6406 0.2224 0.7582 0.7726 0.1562 0.1651 0.5396 0.6977 0.6483 0.7915 0.7131 0.7889 0.9929 0.9156 0.9321 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006912037 -705.343890799930 -0.61842 0.74579 0.12737 10.22369 -9.18921 1.03449 4.07651 -3.29920 0.77731 1.30023 3.30492 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:-.7784,1.1968,-.6429;2.0076,1.9811,.3281;2.6586,2.3427,-.2777;-3.3088,-.469,.4625;-2.5971,-.8117,1.0134;2.4652,1.261,.8275;-3.2503,-1.0039,-.335;.1041,.7071,-.7841;.8647,1.2518,-.3795;-2.1455,1.8315,-.3369;-2.7015,1.0689,-.0519;-2.1367,2.4476,.3989;3.0166,-.2347,1.4331;2.6799,-.8123,.7338;2.5041,-.4824,2.2069;.0863,-.7675,-.3729;-.871,-1.3944,-1.1299;1.3635,-1.2604,-.6133;-.2169,-.8527,.9872; 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 564.4605046528 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 2.109e-02 Time for diagonalization 0.008 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 0.017 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:-.7784,1.1968,-.6429;2.0076,1.9811,.3281;2.6586,2.3427,-.2777;-3.3088,-.469,.4625;-2.5971,-.8117,1.0134;2.4652,1.261,.8275;-3.2503,-1.0039,-.335;.1041,.7071,-.7841;.8647,1.2518,-.3795;-2.1455,1.8315,-.3369;-2.7015,1.0689,-.0519;-2.1367,2.4476,.3989;3.0166,-.2347,1.4331;2.6799,-.8123,.7338;2.5041,-.4824,2.2069;.0863,-.7675,-.3729;-.871,-1.3944,-1.1299;1.3635,-1.2604,-.6133;-.2169,-.8527,.9872; -705.40443119 564.46050465 -1269.86493584 -2102.91705684 833.05212100 -1406.58778355 701.18335236 2.00601994 40.999950697409 40.999950697409 81.999901394819 -44.217110970941 -3.737364870244 -47.954475841185 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 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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 -681.7737 -681.6650 -681.5226 -531.5220 -531.0640 -531.0517 -531.0143 -530.9490 -192.3404 -35.7185 -34.4698 -34.3407 -31.8580 -31.2540 -31.1125 -30.7862 -30.6476 -17.8728 -17.7689 -17.0004 -16.8846 -16.6958 -16.6805 -16.0156 -15.3190 -15.0914 -13.8178 -13.5374 -13.2446 -12.8863 -12.6754 -12.5431 -12.5331 -12.0685 -11.9162 -11.5366 -11.4291 -10.9319 -10.8660 -10.6501 -10.6063 2.5989 3.0465 3.8096 4.0486 5.4059 5.7729 6.5086 7.5129 7.6969 8.1161 8.2452 8.7348 9.5736 10.1276 10.8117 13.1094 14.2468 15.0809 21.6054 22.2131 22.3961 22.9891 23.5534 24.2111 24.6274 25.0220 25.2050 26.2255 26.2917 26.8222 27.1223 27.9510 28.2703 29.5918 29.8742 30.1202 30.5652 30.8294 31.1196 31.6472 31.8832 32.1970 32.6716 32.9928 33.6173 33.7501 33.9137 34.3093 34.5623 34.9835 35.4861 35.9482 36.5902 36.9891 37.4476 38.1261 38.9507 40.0389 40.8517 41.9808 45.0826 45.6447 45.9878 46.8013 46.8692 47.3375 47.5222 47.7066 47.7261 47.8389 47.9681 48.0505 48.3577 48.4505 48.5686 48.8249 48.9044 49.0475 49.1675 51.7225 51.9849 52.6222 52.8615 53.6660 56.7240 57.4493 59.1462 64.7626 66.0054 67.0008 67.7220 68.0843 68.3075 69.1190 69.5865 72.1742 72.8225 73.8214 74.0100 75.2144 79.0266 82.1592 88.3483 88.9738 89.3990 270.0535 687.2438 688.3763 692.4095 694.0125 697.6311 890.6490 892.1104 900.0342 -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 0.512687 -0.866914 0.436940 -0.828266 0.453148 0.466975 0.449088 -0.805621 0.506666 -0.861146 0.466114 0.434076 -0.843231 0.466322 0.438379 0.725934 -0.365540 -0.384153 -0.401459 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 0.4873 8.8669 0.5631 8.8283 0.5469 0.5330 0.5509 8.8056 0.4933 8.8611 0.5339 0.5659 8.8432 0.5337 0.5616 4.2741 9.3655 9.3842 9.4015 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 0.5127 -0.8669 0.4369 -0.8283 0.4531 0.4670 0.4491 -0.8056 0.5067 -0.8611 0.4661 0.4341 -0.8432 0.4663 0.4384 0.7259 -0.3655 -0.3842 -0.4015 0.7611 1.6903 0.7909 1.7282 0.7897 0.8063 0.7867 1.8311 0.7681 1.6947 0.8057 0.7932 1.7117 0.7920 0.7908 3.6320 1.0468 1.0321 1.0028 0.7611 1.6903 0.7909 1.7282 0.7897 0.8063 0.7867 1.8311 0.7681 1.6947 0.8057 0.7932 1.7117 0.7920 0.7908 3.6320 1.0468 1.0321 1.0028 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5404 0.2152 0.7896 0.6405 0.2226 0.7578 0.7725 0.1562 0.1649 0.5395 0.6980 0.6485 0.7915 0.7131 0.7888 0.9938 0.9159 0.9300 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006921433 -705.343927128854 -0.62354 0.76198 0.13844 10.22207 -9.18946 1.03261 4.17242 -3.38004 0.79238 1.30893 3.32704 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:-.7792,1.1967,-.6429;2.0082,1.9811,.3289;2.6583,2.3426,-.2779;-3.3097,-.4691,.4581;-2.5986,-.8131,1.009;2.4663,1.2604,.827;-3.252,-1.0042,-.3395;.1037,.7073,-.7825;.8633,1.2527,-.3768;-2.1464,1.8317,-.3377;-2.7023,1.0696,-.0514;-2.138,2.449,.3971;3.021,-.235,1.4308;2.684,-.8108,.7302;2.508,-.4835,2.204;.0859,-.7671,-.3707;-.8712,-1.3944,-1.1276;1.363,-1.2602,-.6105;-.2181,-.8517,.9894; 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 564.4361236616 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 2.109e-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 0.008 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:-.7792,1.1967,-.6429;2.0082,1.9811,.3289;2.6583,2.3426,-.2779;-3.3097,-.4691,.4581;-2.5986,-.8131,1.009;2.4663,1.2604,.827;-3.252,-1.0042,-.3395;.1037,.7073,-.7825;.8633,1.2527,-.3768;-2.1464,1.8317,-.3377;-2.7023,1.0696,-.0514;-2.138,2.449,.3971;3.021,-.235,1.4308;2.684,-.8108,.7302;2.508,-.4835,2.204;.0859,-.7671,-.3707;-.8712,-1.3944,-1.1276;1.363,-1.2602,-.6105;-.2181,-.8517,.9894; -705.40444318 564.43612366 -1269.84056684 -2102.86832203 833.02775518 -1406.58865622 701.18421304 2.00601872 40.999948818130 40.999948818130 81.999897636260 -44.217162985770 -3.737374147697 -47.954537133467 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 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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 -681.7752 -681.6661 -681.5225 -531.5221 -531.0668 -531.0513 -531.0138 -530.9505 -192.3413 -35.7190 -34.4712 -34.3403 -31.8587 -31.2547 -31.1129 -30.7864 -30.6485 -17.8728 -17.7703 -17.0021 -16.8839 -16.6958 -16.6808 -16.0158 -15.3200 -15.0919 -13.8184 -13.5376 -13.2453 -12.8867 -12.6761 -12.5444 -12.5332 -12.0694 -11.9167 -11.5366 -11.4291 -10.9332 -10.8652 -10.6509 -10.6064 2.5996 3.0469 3.8100 4.0487 5.4063 5.7741 6.5083 7.5118 7.6979 8.1161 8.2456 8.7359 9.5729 10.1254 10.8115 13.1084 14.2427 15.0813 21.6034 22.2112 22.3956 22.9895 23.5568 24.2120 24.6232 25.0226 25.2050 26.2254 26.2923 26.8217 27.1201 27.9469 28.2764 29.5918 29.8723 30.1242 30.5697 30.8324 31.1124 31.6515 31.8835 32.1988 32.6735 33.0001 33.6129 33.7474 33.9161 34.3087 34.5593 34.9806 35.4839 35.9476 36.5912 36.9907 37.4449 38.1345 38.9407 40.0461 40.8574 41.9794 45.0824 45.6410 45.9894 46.8018 46.8694 47.3368 47.5205 47.7056 47.7286 47.8384 47.9665 48.0524 48.3589 48.4468 48.5697 48.8221 48.9062 49.0462 49.1620 51.7241 51.9846 52.6203 52.8639 53.6650 56.7138 57.4532 59.1451 64.7632 66.0021 67.0019 67.7256 68.0886 68.3092 69.1175 69.5863 72.1697 72.8329 73.8261 74.0135 75.2147 79.0202 82.1589 88.3461 88.9722 89.3987 270.0550 687.2437 688.3740 692.4148 694.0138 697.6288 890.6466 892.1093 900.0312 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 0.512697 -0.866937 0.436961 -0.828262 0.453206 0.466966 0.449078 -0.805603 0.506650 -0.861194 0.466157 0.434040 -0.843263 0.466274 0.438425 0.725944 -0.365592 -0.384080 -0.401465 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 0.4873 8.8669 0.5630 8.8283 0.5468 0.5330 0.5509 8.8056 0.4933 8.8612 0.5338 0.5660 8.8433 0.5337 0.5616 4.2741 9.3656 9.3841 9.4015 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 0.5127 -0.8669 0.4370 -0.8283 0.4532 0.4670 0.4491 -0.8056 0.5067 -0.8612 0.4662 0.4340 -0.8433 0.4663 0.4384 0.7259 -0.3656 -0.3841 -0.4015 0.7611 1.6902 0.7909 1.7282 0.7897 0.8064 0.7868 1.8312 0.7681 1.6946 0.8056 0.7933 1.7117 0.7921 0.7907 3.6319 1.0467 1.0323 1.0027 0.7611 1.6902 0.7909 1.7282 0.7897 0.8064 0.7868 1.8312 0.7681 1.6946 0.8056 0.7933 1.7117 0.7921 0.7907 3.6319 1.0467 1.0323 1.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5404 0.2152 0.7896 0.6405 0.2225 0.7577 0.7725 0.1563 0.1650 0.5395 0.6980 0.6484 0.7915 0.7131 0.7888 0.9936 0.9159 0.9301 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006920950 -705.343930518763 -0.62040 0.75570 0.13529 10.22069 -9.18769 1.03300 4.14793 -3.36134 0.78659 1.30542 3.31810 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:-.7792,1.1967,-.6429;2.0082,1.9811,.3289;2.6583,2.3426,-.2779;-3.3097,-.4691,.4581;-2.5986,-.8131,1.009;2.4663,1.2604,.827;-3.252,-1.0042,-.3395;.1037,.7073,-.7825;.8633,1.2527,-.3768;-2.1464,1.8317,-.3377;-2.7023,1.0696,-.0514;-2.138,2.449,.3971;3.021,-.235,1.4308;2.684,-.8108,.7302;2.508,-.4835,2.204;.0859,-.7671,-.3707;-.8712,-1.3944,-1.1276;1.363,-1.2602,-.6105;-.2181,-.8517,.9894; 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 564.4361236616 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 2.109e-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 0.018 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:-.7792,1.1967,-.6429;2.0082,1.9811,.3289;2.6583,2.3426,-.2779;-3.3097,-.4691,.4581;-2.5986,-.8131,1.009;2.4663,1.2604,.827;-3.252,-1.0042,-.3395;.1037,.7073,-.7825;.8633,1.2527,-.3768;-2.1464,1.8317,-.3377;-2.7023,1.0696,-.0514;-2.138,2.449,.3971;3.021,-.235,1.4308;2.684,-.8108,.7302;2.508,-.4835,2.204;.0859,-.7671,-.3707;-.8712,-1.3944,-1.1276;1.363,-1.2602,-.6105;-.2181,-.8517,.9894; -705.40442561 564.43612366 -1269.84054927 -2102.86811177 833.02756250 -1406.58833865 701.18391304 2.00601912 40.999948817540 40.999948817540 81.999897635080 -44.217195555298 -3.737375469576 -47.954571024874 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 -681.7749 -681.6647 -681.5235 -531.5238 -531.0625 -531.0498 -531.0140 -530.9499 -192.3419 -35.7192 -34.4714 -34.3404 -31.8588 -31.2541 -31.1126 -30.7860 -30.6479 -17.8729 -17.7706 -17.0008 -16.8838 -16.6956 -16.6806 -16.0159 -15.3201 -15.0920 -13.8178 -13.5373 -13.2452 -12.8864 -12.6760 -12.5440 -12.5333 -12.0695 -11.9167 -11.5367 -11.4291 -10.9323 -10.8650 -10.6504 -10.6061 2.5998 3.0472 3.8102 4.0489 5.4062 5.7742 6.5084 7.5119 7.6980 8.1159 8.2459 8.7359 9.5730 10.1253 10.8111 13.1081 14.2425 15.0809 21.6036 22.2115 22.3957 22.9894 23.5572 24.2124 24.6233 25.0228 25.2055 26.2257 26.2925 26.8222 27.1201 27.9471 28.2764 29.5918 29.8724 30.1242 30.5699 30.8325 31.1127 31.6518 31.8840 32.1990 32.6735 33.0001 33.6130 33.7476 33.9162 34.3086 34.5592 34.9805 35.4841 35.9476 36.5910 36.9905 37.4449 38.1342 38.9406 40.0462 40.8573 41.9794 45.0824 45.6408 45.9891 46.8020 46.8696 47.3372 47.5216 47.7061 47.7286 47.8383 47.9668 48.0525 48.3590 48.4475 48.5698 48.8221 48.9060 49.0463 49.1627 51.7243 51.9845 52.6204 52.8641 53.6654 56.7138 57.4529 59.1445 64.7633 66.0022 67.0016 67.7254 68.0892 68.3097 69.1172 69.5859 72.1698 72.8330 73.8262 74.0145 75.2148 79.0202 82.1585 88.3460 88.9718 89.3983 270.0544 687.2446 688.3753 692.4154 694.0155 697.6281 890.6472 892.1089 900.0314 -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 0.512711 -0.866914 0.436954 -0.828274 0.453221 0.466922 0.449074 -0.805621 0.506652 -0.861206 0.466175 0.434037 -0.843239 0.466269 0.438425 0.725928 -0.365609 -0.384055 -0.401450 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 0.4873 8.8669 0.5630 8.8283 0.5468 0.5331 0.5509 8.8056 0.4933 8.8612 0.5338 0.5660 8.8432 0.5337 0.5616 4.2741 9.3656 9.3841 9.4015 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 0.5127 -0.8669 0.4370 -0.8283 0.4532 0.4669 0.4491 -0.8056 0.5067 -0.8612 0.4662 0.4340 -0.8432 0.4663 0.4384 0.7259 -0.3656 -0.3841 -0.4015 0.7610 1.6902 0.7909 1.7282 0.7897 0.8064 0.7868 1.8312 0.7681 1.6946 0.8056 0.7933 1.7117 0.7921 0.7907 3.6320 1.0466 1.0323 1.0028 0.7610 1.6902 0.7909 1.7282 0.7897 0.8064 0.7868 1.8312 0.7681 1.6946 0.8056 0.7933 1.7117 0.7921 0.7907 3.6320 1.0466 1.0323 1.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5404 0.2152 0.7896 0.6405 0.2225 0.7577 0.7725 0.1563 0.1650 0.5395 0.6980 0.6484 0.7915 0.7131 0.7888 0.9936 0.9159 0.9301 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006920950 -705.343912941631 -0.62040 0.75575 0.13534 10.22069 -9.18780 1.03288 4.14793 -3.36127 0.78665 1.30537 3.31799