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:1.3377,-.3721,.2863;1.0815,2.6304,-.3282;.3364,2.9745,-.878;.9075,-3.4961,.7539;.4429,-3.8899,1.4949;.9845,3.0435,.5331;.2216,-3.0586,.2306;.6577,.1217,-.2913;.8596,1.1223,-.2902;-1.125,3.1941,-1.7133;-1.0326,3.1521,-2.6674;-1.5578,2.3678,-1.4597;2.2253,-1.2015,1.2254;2.0255,-.9656,2.1349;1.8872,-2.1212,1.1097;-.7933,-.261,.0098;-.9274,-1.6073,-.3151;-1.0489,-.0407,1.3439;-1.5973,.5276,-.8057; 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 553.5481374694 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 2.086e-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:1.3377,-.3721,.2863;1.0815,2.6304,-.3282;.3364,2.9745,-.878;.9075,-3.4961,.7539;.4429,-3.8899,1.4949;.9845,3.0435,.5331;.2216,-3.0586,.2306;.6577,.1217,-.2913;.8596,1.1223,-.2902;-1.125,3.1941,-1.7133;-1.0326,3.1521,-2.6674;-1.5578,2.3678,-1.4597;2.2253,-1.2015,1.2254;2.0255,-.9656,2.1349;1.8872,-2.1212,1.1097;-.7933,-.261,.0098;-.9274,-1.6073,-.3151;-1.0489,-.0407,1.3439;-1.5973,.5276,-.8057; -705.40220131 553.54813747 -1258.95033877 -2081.22220464 822.27186587 -1406.59225057 701.19004926 2.00600715 41.000038031900 41.000038031900 82.000076063801 -44.218784120724 -3.737572030733 -47.956356151457 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 -681.7228 -681.6837 -681.3608 -531.4589 -531.0212 -531.0100 -531.0050 -530.8853 -192.3071 -35.6548 -34.4444 -34.2491 -31.8069 -31.2339 -31.0625 -30.7531 -30.6063 -17.8407 -17.7585 -17.0451 -16.9829 -16.7586 -16.6078 -15.8757 -15.2348 -15.0995 -13.7474 -13.3372 -13.1025 -12.7714 -12.7269 -12.6701 -12.3783 -12.1202 -11.8878 -11.4317 -11.3285 -10.8469 -10.8270 -10.6697 -10.5254 2.6320 2.9351 3.8114 4.0462 5.4847 6.0243 6.6421 7.4067 7.7808 8.0231 8.3027 8.8636 9.6424 10.3192 11.0830 13.2036 13.6539 14.9775 21.7043 21.9099 22.5273 23.2383 23.5262 24.1120 24.6787 25.1480 25.5534 25.9323 26.1078 26.4787 27.1838 27.6126 28.4459 29.3857 29.9690 30.1148 30.9093 30.9830 31.4347 31.8222 32.1030 32.2188 32.4699 32.9080 33.4377 33.6084 33.7407 34.4502 34.5532 35.2154 35.6274 35.8290 36.4774 36.9016 37.4716 37.5966 39.4319 40.5541 40.8546 41.9515 45.2159 45.6871 46.1340 47.0594 47.2266 47.5302 47.6370 47.6640 47.7964 47.8659 48.0191 48.3239 48.4912 48.6906 48.7664 48.9777 49.1564 49.4077 49.6628 51.6797 52.2059 52.6031 53.0024 53.4727 54.3401 56.3182 59.1707 65.8949 66.1530 66.7126 67.2873 67.8011 68.1107 69.3364 69.7958 72.7886 72.8263 73.9031 74.0213 75.3778 78.9026 81.5315 88.6254 88.8949 89.0573 270.3562 687.4548 688.9137 692.6224 694.0458 697.7717 890.7326 890.9574 899.3847 -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 0.510128 -0.862593 0.467529 -0.845435 0.430437 0.436138 0.464518 -0.810238 0.511456 -0.844868 0.435139 0.463195 -0.855977 0.433048 0.468145 0.734202 -0.382992 -0.367942 -0.383891 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 0.4899 8.8626 0.5325 8.8454 0.5696 0.5639 0.5355 8.8102 0.4885 8.8449 0.5649 0.5368 8.8560 0.5670 0.5319 4.2658 9.3830 9.3679 9.3839 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 0.5101 -0.8626 0.4675 -0.8454 0.4304 0.4361 0.4645 -0.8102 0.5115 -0.8449 0.4351 0.4632 -0.8560 0.4330 0.4681 0.7342 -0.3830 -0.3679 -0.3839 0.7634 1.6970 0.8053 1.6969 0.7959 0.7912 0.7939 1.8237 0.7627 1.7001 0.7921 0.7940 1.7054 0.7944 0.8040 3.6126 1.0301 1.0443 1.0282 0.7634 1.6970 0.8053 1.6969 0.7959 0.7912 0.7939 1.8237 0.7627 1.7001 0.7921 0.7940 1.7054 0.7944 0.8040 3.6126 1.0301 1.0443 1.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5408 0.2171 0.6418 0.7901 0.2203 0.1630 0.7967 0.7132 0.1551 0.5349 0.6944 0.7929 0.7178 0.7913 0.6485 0.9151 1.0086 0.9174 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006620483 -705.341184961532 9.54211 -9.12953 0.41258 3.43685 -3.02789 0.40896 0.27489 0.32183 0.59672 0.83279 2.11679 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:1.3373,-.372,.2866;1.0803,2.6305,-.3259;.338,2.9735,-.8802;.9079,-3.4971,.7533;.4442,-3.8928,1.4938;.9795,3.0445,.5345;.2214,-3.059,.2315;.6579,.1216,-.2919;.8603,1.1221,-.2919;-1.125,3.1943,-1.7139;-1.0305,3.1507,-2.6677;-1.5587,2.3684,-1.4602;2.2247,-1.2017,1.2254;2.0277,-.9672,2.1355;1.8871,-2.1215,1.1087;-.7933,-.2596,.0104;-.9284,-1.606,-.3128;-1.0481,-.0374,1.3442;-1.5972,.5286,-.8056; 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 553.5537194802 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 2.085e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 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:1.3373,-.372,.2866;1.0803,2.6305,-.3259;.338,2.9735,-.8802;.9079,-3.4971,.7533;.4442,-3.8928,1.4938;.9795,3.0445,.5345;.2214,-3.059,.2315;.6579,.1216,-.2919;.8603,1.1221,-.2919;-1.125,3.1943,-1.7139;-1.0305,3.1507,-2.6677;-1.5587,2.3684,-1.4602;2.2247,-1.2017,1.2254;2.0277,-.9672,2.1355;1.8871,-2.1215,1.1087;-.7933,-.2596,.0104;-.9284,-1.606,-.3128;-1.0481,-.0374,1.3442;-1.5972,.5286,-.8056; -705.40220551 553.55371948 -1258.95592499 -2081.23620485 822.28027987 -1406.59277027 701.19056477 2.00600641 41.000038025652 41.000038025652 82.000076051305 -44.218872416011 -3.737574869351 -47.956447285362 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 -681.7219 -681.6812 -681.3589 -531.4563 -531.0179 -531.0089 -531.0058 -530.8866 -192.3043 -35.6537 -34.4431 -34.2476 -31.8049 -31.2327 -31.0629 -30.7527 -30.6061 -17.8407 -17.7567 -17.0421 -16.9851 -16.7603 -16.6088 -15.8744 -15.2336 -15.0985 -13.7477 -13.3358 -13.1011 -12.7699 -12.7252 -12.6695 -12.3765 -12.1183 -11.8863 -11.4299 -11.3274 -10.8452 -10.8272 -10.6668 -10.5266 2.6336 2.9358 3.8135 4.0475 5.4862 6.0236 6.6431 7.4094 7.7787 8.0216 8.3019 8.8644 9.6449 10.3198 11.0841 13.2077 13.6550 14.9814 21.7052 21.9135 22.5293 23.2372 23.5264 24.1156 24.6789 25.1500 25.5581 25.9328 26.1086 26.4793 27.1781 27.6165 28.4437 29.3850 29.9686 30.1147 30.9138 30.9819 31.4347 31.8254 32.1113 32.2211 32.4666 32.9067 33.4364 33.6062 33.7407 34.4531 34.5534 35.2172 35.6282 35.8270 36.4827 36.9035 37.4745 37.5987 39.4270 40.5534 40.8542 41.9500 45.2188 45.6918 46.1360 47.0626 47.2291 47.5307 47.6360 47.6651 47.7972 47.8672 48.0222 48.3257 48.4915 48.6934 48.7697 48.9831 49.1550 49.4046 49.6635 51.6875 52.2089 52.6102 53.0059 53.4777 54.3310 56.3196 59.1735 65.8917 66.1537 66.7163 67.2888 67.8089 68.0910 69.3411 69.7984 72.7879 72.8270 73.9003 74.0208 75.3744 78.9068 81.5367 88.6293 88.8988 89.0621 270.3611 687.4523 688.9113 692.6177 694.0360 697.7723 890.7370 890.9602 899.3888 -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 0.510233 -0.862741 0.467434 -0.845427 0.430465 0.436319 0.464466 -0.810288 0.511579 -0.844772 0.435040 0.463192 -0.856123 0.433151 0.468175 0.733994 -0.382905 -0.367885 -0.383906 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 0.4898 8.8627 0.5326 8.8454 0.5695 0.5637 0.5355 8.8103 0.4884 8.8448 0.5650 0.5368 8.8561 0.5668 0.5318 4.2660 9.3829 9.3679 9.3839 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 0.5102 -0.8627 0.4674 -0.8454 0.4305 0.4363 0.4645 -0.8103 0.5116 -0.8448 0.4350 0.4632 -0.8561 0.4332 0.4682 0.7340 -0.3829 -0.3679 -0.3839 0.7632 1.6968 0.8054 1.6969 0.7959 0.7911 0.7939 1.8238 0.7625 1.7003 0.7921 0.7940 1.7052 0.7943 0.8040 3.6129 1.0301 1.0444 1.0282 0.7632 1.6968 0.8054 1.6969 0.7959 0.7911 0.7939 1.8238 0.7625 1.7003 0.7921 0.7940 1.7052 0.7943 0.8040 3.6129 1.0301 1.0444 1.0282 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5408 0.2170 0.6419 0.7900 0.2200 0.1630 0.7967 0.7133 0.1550 0.5350 0.6943 0.7929 0.7179 0.7912 0.6485 0.9153 1.0087 0.9174 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006620071 -705.341195887162 9.54396 -9.12859 0.41537 3.42137 -3.01751 0.40386 0.26632 0.32745 0.59377 0.82958 2.10862 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:1.3368,-.3718,.2869;1.0791,2.6312,-.3251;.3364,2.9741,-.8788;.9083,-3.4982,.7521;.446,-3.8962,1.4923;.9782,3.0444,.5355;.2207,-3.0599,.2321;.6579,.1221,-.292;.8598,1.1226,-.2904;-1.1245,3.1944,-1.7168;-1.0285,3.1477,-2.6702;-1.5589,2.3694,-1.461;2.2243,-1.2024,1.2248;2.0305,-.9682,2.1357;1.8866,-2.1221,1.1086;-.7934,-.2581,.0112;-.9293,-1.6046,-.3108;-1.0475,-.0344,1.3449;-1.5972,.5299,-.8051; 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 553.5316640344 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 2.085e-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 0.009 sec Total time needed 0.015 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:1.3368,-.3718,.2869;1.0791,2.6312,-.3251;.3364,2.9741,-.8788;.9083,-3.4982,.7521;.446,-3.8962,1.4923;.9782,3.0444,.5355;.2207,-3.0599,.2321;.6579,.1221,-.292;.8598,1.1226,-.2904;-1.1245,3.1944,-1.7168;-1.0285,3.1477,-2.6702;-1.5589,2.3694,-1.461;2.2243,-1.2024,1.2248;2.0305,-.9682,2.1357;1.8866,-2.1221,1.1086;-.7934,-.2581,.0112;-.9293,-1.6046,-.3108;-1.0475,-.0344,1.3449;-1.5972,.5299,-.8051; -705.40219874 553.53166403 -1258.93386277 -2081.19368412 822.25982134 -1406.59396424 701.19176550 2.00600468 41.000038390588 41.000038390588 82.000076781175 -44.218998953643 -3.737572400343 -47.956571353986 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 -681.7206 -681.6800 -681.3580 -531.4560 -531.0182 -531.0066 -531.0061 -530.8882 -192.3021 -35.6531 -34.4421 -34.2470 -31.8049 -31.2322 -31.0632 -30.7531 -30.6069 -17.8392 -17.7551 -17.0423 -16.9872 -16.7583 -16.6101 -15.8735 -15.2331 -15.0977 -13.7473 -13.3341 -13.1010 -12.7687 -12.7241 -12.6693 -12.3772 -12.1165 -11.8858 -11.4290 -11.3271 -10.8443 -10.8278 -10.6665 -10.5281 2.6342 2.9364 3.8138 4.0467 5.4867 6.0222 6.6431 7.4100 7.7802 8.0222 8.3029 8.8664 9.6456 10.3196 11.0844 13.2107 13.6545 14.9844 21.7079 21.9155 22.5322 23.2367 23.5309 24.1163 24.6786 25.1513 25.5591 25.9362 26.1093 26.4802 27.1733 27.6154 28.4463 29.3847 29.9686 30.1112 30.9110 30.9810 31.4316 31.8278 32.1078 32.2258 32.4625 32.9059 33.4364 33.6037 33.7438 34.4560 34.5523 35.2182 35.6282 35.8322 36.4845 36.9059 37.4764 37.6004 39.4208 40.5555 40.8495 41.9495 45.2195 45.6958 46.1356 47.0624 47.2298 47.5327 47.6388 47.6648 47.7964 47.8691 48.0215 48.3255 48.4919 48.6955 48.7713 48.9863 49.1545 49.4035 49.6650 51.6912 52.2076 52.6139 53.0061 53.4819 54.3334 56.3210 59.1753 65.8882 66.1519 66.7246 67.2929 67.8172 68.1033 69.3444 69.8025 72.7870 72.8259 73.8979 74.0145 75.3725 78.8994 81.5412 88.6321 88.9024 89.0647 270.3639 687.4494 688.9075 692.6186 694.0400 697.7766 890.7405 890.9626 899.3930 -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 0.510300 -0.862708 0.467448 -0.845368 0.430479 0.436281 0.464421 -0.810152 0.511539 -0.844733 0.435065 0.463152 -0.856245 0.433196 0.468207 0.733742 -0.382822 -0.367872 -0.383930 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 0.4897 8.8627 0.5326 8.8454 0.5695 0.5637 0.5356 8.8102 0.4885 8.8447 0.5649 0.5368 8.8562 0.5668 0.5318 4.2663 9.3828 9.3679 9.3839 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 0.5103 -0.8627 0.4674 -0.8454 0.4305 0.4363 0.4644 -0.8102 0.5115 -0.8447 0.4351 0.4632 -0.8562 0.4332 0.4682 0.7337 -0.3828 -0.3679 -0.3839 0.7631 1.6969 0.8054 1.6969 0.7959 0.7911 0.7939 1.8240 0.7625 1.7003 0.7921 0.7940 1.7050 0.7942 0.8040 3.6132 1.0302 1.0444 1.0281 0.7631 1.6969 0.8054 1.6969 0.7959 0.7911 0.7939 1.8240 0.7625 1.7003 0.7921 0.7940 1.7050 0.7942 0.8040 3.6132 1.0302 1.0444 1.0281 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5408 0.2168 0.6419 0.7900 0.2199 0.1630 0.7967 0.7135 0.1550 0.5351 0.6944 0.7929 0.7180 0.7912 0.6485 0.9156 1.0087 0.9174 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006618912 -705.341197108950 9.54630 -9.12839 0.41792 3.40433 -3.00745 0.39688 0.26245 0.33607 0.59851 0.83089 2.11196 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:1.3368,-.3718,.2869;1.0791,2.6312,-.3251;.3364,2.9741,-.8788;.9083,-3.4982,.7521;.446,-3.8962,1.4923;.9782,3.0444,.5355;.2207,-3.0599,.2321;.6579,.1221,-.292;.8598,1.1226,-.2904;-1.1245,3.1944,-1.7168;-1.0285,3.1477,-2.6702;-1.5589,2.3694,-1.461;2.2243,-1.2024,1.2248;2.0305,-.9682,2.1357;1.8866,-2.1221,1.1086;-.7934,-.2581,.0112;-.9293,-1.6046,-.3108;-1.0475,-.0344,1.3449;-1.5972,.5299,-.8051; 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 553.5316640344 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 2.085e-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 0.008 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:1.3368,-.3718,.2869;1.0791,2.6312,-.3251;.3364,2.9741,-.8788;.9083,-3.4982,.7521;.446,-3.8962,1.4923;.9782,3.0444,.5355;.2207,-3.0599,.2321;.6579,.1221,-.292;.8598,1.1226,-.2904;-1.1245,3.1944,-1.7168;-1.0285,3.1477,-2.6702;-1.5589,2.3694,-1.461;2.2243,-1.2024,1.2248;2.0305,-.9682,2.1357;1.8866,-2.1221,1.1086;-.7934,-.2581,.0112;-.9293,-1.6046,-.3108;-1.0475,-.0344,1.3449;-1.5972,.5299,-.8051; -705.40220085 553.53166403 -1258.93386488 -2081.19381401 822.25994913 -1406.59410195 701.19190111 2.00600449 41.000038390795 41.000038390795 82.000076781590 -44.219002804641 -3.737572605870 -47.956575410510 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 -681.7209 -681.6796 -681.3583 -531.4551 -531.0191 -531.0076 -531.0068 -530.8878 -192.3024 -35.6532 -34.4421 -34.2471 -31.8048 -31.2324 -31.0632 -30.7532 -30.6071 -17.8390 -17.7550 -17.0424 -16.9873 -16.7585 -16.6101 -15.8735 -15.2331 -15.0978 -13.7475 -13.3342 -13.1010 -12.7688 -12.7241 -12.6694 -12.3772 -12.1165 -11.8859 -11.4291 -11.3272 -10.8444 -10.8279 -10.6667 -10.5281 2.6341 2.9363 3.8137 4.0465 5.4867 6.0223 6.6431 7.4100 7.7802 8.0222 8.3028 8.8663 9.6456 10.3196 11.0843 13.2105 13.6544 14.9843 21.7079 21.9155 22.5322 23.2367 23.5310 24.1162 24.6784 25.1512 25.5591 25.9362 26.1093 26.4801 27.1734 27.6153 28.4462 29.3847 29.9686 30.1112 30.9109 30.9809 31.4316 31.8276 32.1076 32.2258 32.4624 32.9059 33.4363 33.6036 33.7437 34.4560 34.5523 35.2181 35.6281 35.8321 36.4845 36.9059 37.4763 37.6004 39.4208 40.5555 40.8495 41.9496 45.2194 45.6957 46.1356 47.0624 47.2296 47.5326 47.6386 47.6647 47.7963 47.8691 48.0215 48.3255 48.4918 48.6955 48.7713 48.9862 49.1543 49.4035 49.6650 51.6912 52.2076 52.6138 53.0062 53.4817 54.3333 56.3210 59.1753 65.8881 66.1520 66.7246 67.2928 67.8170 68.1031 69.3442 69.8024 72.7870 72.8259 73.8977 74.0144 75.3726 78.8995 81.5412 88.6320 88.9022 89.0647 270.3636 687.4491 688.9073 692.6184 694.0393 697.7770 890.7405 890.9625 899.3929 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 0.510300 -0.862718 0.467452 -0.845361 0.430476 0.436284 0.464418 -0.810135 0.511536 -0.844735 0.435066 0.463153 -0.856265 0.433204 0.468213 0.733731 -0.382815 -0.367873 -0.383931 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 0.4897 8.8627 0.5325 8.8454 0.5695 0.5637 0.5356 8.8101 0.4885 8.8447 0.5649 0.5368 8.8563 0.5668 0.5318 4.2663 9.3828 9.3679 9.3839 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 0.5103 -0.8627 0.4675 -0.8454 0.4305 0.4363 0.4644 -0.8101 0.5115 -0.8447 0.4351 0.4632 -0.8563 0.4332 0.4682 0.7337 -0.3828 -0.3679 -0.3839 0.7631 1.6969 0.8054 1.6969 0.7959 0.7911 0.7939 1.8241 0.7625 1.7003 0.7921 0.7940 1.7050 0.7942 0.8040 3.6132 1.0302 1.0444 1.0281 0.7631 1.6969 0.8054 1.6969 0.7959 0.7911 0.7939 1.8241 0.7625 1.7003 0.7921 0.7940 1.7050 0.7942 0.8040 3.6132 1.0302 1.0444 1.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5408 0.2168 0.6419 0.7900 0.2199 0.1630 0.7967 0.7135 0.1550 0.5351 0.6944 0.7929 0.7180 0.7912 0.6485 0.9156 1.0087 0.9174 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006618912 -705.341199214600 9.54630 -9.12840 0.41791 3.40433 -3.00747 0.39686 0.26245 0.33601 0.59845 0.83084 2.11182