Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6776,1.5218,1.4142;1.4958,.6963,1.4749;.8446,2.1392,.6453;2.4416,-.5532,.5766;.6989,.8101,-2.3631;-.1774,.4981,-2.0444;-1.4528,.1292,1.0167;-.1958,1.045,1.2523;.6774,.7716,-3.3217;-2.2764,.4877,1.3542;2.2762,-.2641,1.516;1.7637,-1.008,1.9278;.5575,-2.1493,2.3099;.0458,-2.1917,1.4889;-.0586,-1.7893,2.9523;1.0857,2.9709,-.7283;1.0106,2.3118,-1.4456;.4254,3.6431,-.9069;2.3411,-1.0585,-1.0113;1.7284,-1.7992,-1.0168;1.8947,-.3792,-1.5458;-1.7004,-.7094,-.1555;-.6842,-1.6911,-.2131;-2.948,-1.2807,-.1057;-1.5941,.0701,-1.3537; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.5024495628 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 1.919e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6776,1.5218,1.4142;1.4958,.6963,1.4749;.8446,2.1392,.6453;2.4416,-.5532,.5766;.6989,.8101,-2.3631;-.1774,.4981,-2.0444;-1.4528,.1292,1.0167;-.1958,1.045,1.2523;.6774,.7716,-3.3217;-2.2764,.4877,1.3542;2.2762,-.2641,1.516;1.7637,-1.008,1.9278;.5575,-2.1493,2.3099;.0458,-2.1917,1.4889;-.0586,-1.7893,2.9523;1.0857,2.9709,-.7283;1.0106,2.3118,-1.4456;.4254,3.6431,-.9069;2.3411,-1.0585,-1.0113;1.7284,-1.7992,-1.0168;1.8947,-.3792,-1.5458;-1.7004,-.7094,-.1555;-.6842,-1.6911,-.2131;-2.948,-1.2807,-.1057;-1.5941,.0701,-1.3537; -857.98233221 819.50244956 -1677.48478177 -2822.28496443 1144.80018265 -1710.78138772 852.79905551 2.00607796 51.000108014027 51.000108014027 102.000216028053 -54.240911063818 -4.638818811846 -58.879729875664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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-531.3140 -531.0838 -531.0580 -530.8400 -530.7551 -530.3826 -191.8928 -35.4268 -34.2429 -33.9970 -31.9954 -31.4782 -31.2122 -30.8897 -30.7721 -30.5178 -30.0748 -17.6735 -17.5203 -17.3272 -17.1892 -17.0026 -16.8578 -16.6361 -16.5339 -15.7083 -15.1259 -14.8927 -14.0195 -13.7526 -13.3151 -13.0191 -12.8615 -12.8297 -12.5534 -12.4963 -12.3048 -11.8878 -11.7957 -11.2857 -11.2092 -10.9732 -10.8904 -10.7825 -10.5607 -10.4481 -10.1618 2.1208 3.0167 3.4851 4.0171 4.2540 5.4596 6.2888 6.3233 6.9422 7.2150 7.7112 7.7676 8.4586 8.9533 9.0130 9.6923 10.2412 10.9311 12.3490 12.8616 14.0890 15.2709 20.1223 20.9291 22.1911 22.4424 22.8742 23.2539 23.5921 24.1212 24.2518 24.6529 24.7278 25.3489 25.7476 26.1885 26.4018 26.9787 27.0712 27.5087 27.7324 28.5830 28.7715 29.4542 29.7110 30.3441 30.4862 30.6532 31.0195 31.7649 32.0328 32.1285 32.2831 32.5957 32.8579 33.1636 33.4847 33.5669 34.6654 34.8079 35.1559 35.6213 36.0434 36.2884 36.7508 37.0281 37.3087 37.6331 37.7458 38.7273 39.6394 41.1015 41.7835 42.3221 45.1189 45.9626 46.4351 46.8072 46.9211 46.9992 47.1781 47.3912 47.5771 47.6341 47.7661 47.8332 47.8813 47.9809 48.1452 48.2279 48.2939 48.4715 48.6981 49.2716 49.3806 49.9284 49.9528 50.4227 50.7213 50.9458 51.7357 52.1069 52.7886 53.2369 53.5846 54.0081 55.0844 56.5950 62.1885 65.0723 66.4362 66.6816 66.8463 67.5380 68.6723 69.2480 70.3588 70.9617 72.2630 72.7117 73.0306 73.3130 74.2382 75.3427 76.8153 77.4143 80.7984 83.5979 87.4821 89.0578 89.5314 270.7967 688.6081 689.2984 691.1282 692.9645 694.3227 695.8870 698.3335 890.0190 891.2747 898.6810 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914530 0.499644 0.482250 0.476890 -0.883884 0.488714 -0.760038 0.494470 0.443706 0.446131 -0.897335 0.471525 -0.849898 0.467849 0.434532 -0.857101 0.462302 0.432165 -0.858751 0.436476 0.454633 0.728749 -0.417285 -0.363008 -0.418207 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9145 0.5004 0.5178 0.5231 8.8839 0.5113 8.7600 0.5055 0.5563 0.5539 8.8973 0.5285 8.8499 0.5322 0.5655 8.8571 0.5377 0.5678 8.8588 0.5635 0.5454 4.2713 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9145 0.4996 0.4822 0.4769 -0.8839 0.4887 -0.7600 0.4945 0.4437 0.4461 -0.8973 0.4715 -0.8499 0.4678 0.4345 -0.8571 0.4623 0.4322 -0.8588 0.4365 0.4546 0.7287 -0.4173 -0.3630 -0.4182 1.6564 0.7575 0.7979 0.7999 1.6911 0.7801 1.8701 0.7815 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8044 0.7948 1.6925 0.7994 0.8100 3.6114 0.9893 1.0513 0.9912 1.6564 0.7575 0.7979 0.7999 1.6911 0.7801 1.8701 0.7815 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8044 0.7948 1.6925 0.7994 0.8100 3.6114 0.9893 1.0513 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3973 0.6040 0.5808 0.3591 0.1904 0.6236 0.1747 0.6308 0.7840 0.1252 0.1096 0.1395 0.1905 0.7694 0.8654 0.6362 0.1672 0.7048 0.7909 0.6768 0.7938 0.7803 0.6998 0.8448 1.0156 0.8123 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353502 -857.902190193174 15.69631 -15.77370 -0.07739 8.26422 -6.88644 1.37777 2.88355 -3.52421 -0.64066 1.52141 3.86711 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6777,1.522,1.414;1.4958,.6962,1.4755;.846,2.1394,.6455;2.4412,-.5535,.5771;.6984,.8106,-2.3633;-.1777,.4981,-2.0446;-1.4527,.1294,1.0164;-.1953,1.0452,1.2504;.6774,.7702,-3.3218;-2.2763,.4879,1.3539;2.276,-.2642,1.5163;1.7633,-1.0078,1.9284;.5575,-2.1496,2.3098;.0461,-2.1913,1.4886;-.0586,-1.79,2.9522;1.0863,2.9714,-.7282;1.0083,2.3116,-1.4447;.427,3.6447,-.9064;2.3411,-1.0577,-1.0112;1.7301,-1.7997,-1.0172;1.8933,-.3791,-1.5455;-1.7005,-.7096,-.1555;-.6843,-1.6913,-.2131;-2.9479,-1.2811,-.1051;-1.5945,.0693,-1.3542; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4779551523 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 1.918e-02 Time for diagonalization 0.010 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 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6777,1.522,1.414;1.4958,.6962,1.4755;.846,2.1394,.6455;2.4412,-.5535,.5771;.6984,.8106,-2.3633;-.1777,.4981,-2.0446;-1.4527,.1294,1.0164;-.1953,1.0452,1.2504;.6774,.7702,-3.3218;-2.2763,.4879,1.3539;2.276,-.2642,1.5163;1.7633,-1.0078,1.9284;.5575,-2.1496,2.3098;.0461,-2.1913,1.4886;-.0586,-1.79,2.9522;1.0863,2.9714,-.7282;1.0083,2.3116,-1.4447;.427,3.6447,-.9064;2.3411,-1.0577,-1.0112;1.7301,-1.7997,-1.0172;1.8933,-.3791,-1.5455;-1.7005,-.7096,-.1555;-.6843,-1.6913,-.2131;-2.9479,-1.2811,-.1051;-1.5945,.0693,-1.3542; -857.98231525 819.47795515 -1677.46027040 -2822.23361835 1144.77334795 -1710.78154746 852.79923221 2.00607773 51.000107713758 51.000107713758 102.000215427516 -54.240966144847 -4.638819261176 -58.879785406023 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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42.3223 45.1156 45.9632 46.4346 46.8075 46.9220 46.9968 47.1771 47.3891 47.5775 47.6331 47.7647 47.8326 47.8789 47.9797 48.1442 48.2264 48.2919 48.4704 48.6969 49.2723 49.3781 49.9269 49.9504 50.4228 50.7217 50.9472 51.7363 52.1042 52.7925 53.2385 53.5831 54.0094 55.0870 56.5966 62.1881 65.0724 66.4421 66.6840 66.8488 67.5559 68.6732 69.2482 70.3605 70.9621 72.2631 72.7181 73.0338 73.3139 74.2357 75.3454 76.8073 77.4081 80.7963 83.5968 87.4810 89.0592 89.5303 270.7937 688.6060 689.3063 691.1321 692.9662 694.3268 695.8881 698.3342 890.0177 891.2758 898.6813 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914523 0.499627 0.482205 0.476920 -0.883868 0.488717 -0.760060 0.494476 0.443753 0.446154 -0.897334 0.471532 -0.849910 0.467850 0.434541 -0.857132 0.462325 0.432135 -0.858731 0.436455 0.454637 0.728738 -0.417300 -0.362993 -0.418217 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9145 0.5004 0.5178 0.5231 8.8839 0.5113 8.7601 0.5055 0.5562 0.5538 8.8973 0.5285 8.8499 0.5321 0.5655 8.8571 0.5377 0.5679 8.8587 0.5635 0.5454 4.2713 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9145 0.4996 0.4822 0.4769 -0.8839 0.4887 -0.7601 0.4945 0.4438 0.4462 -0.8973 0.4715 -0.8499 0.4679 0.4345 -0.8571 0.4623 0.4321 -0.8587 0.4365 0.4546 0.7287 -0.4173 -0.3630 -0.4182 1.6564 0.7575 0.7980 0.7999 1.6911 0.7801 1.8701 0.7815 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 1.6564 0.7575 0.7980 0.7999 1.6911 0.7801 1.8701 0.7815 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3972 0.6041 0.5808 0.3592 0.1904 0.6235 0.1747 0.6308 0.7839 0.1252 0.1097 0.1395 0.1904 0.7694 0.8654 0.6362 0.1673 0.7047 0.7909 0.6768 0.7938 0.7804 0.6997 0.8448 1.0156 0.8123 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353147 -857.902177819311 15.69800 -15.77437 -0.07638 8.26523 -6.89025 1.37498 2.88381 -3.52392 -0.64012 1.51860 3.85998 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6778,1.522,1.4141;1.496,.6962,1.4748;.845,2.1394,.6454;2.4415,-.5535,.5769;.6985,.8103,-2.3631;-.1779,.4983,-2.0445;-1.4527,.1294,1.0163;-.1955,1.0452,1.2519;.6772,.771,-3.3216;-2.2763,.4878,1.3539;2.276,-.2642,1.5162;1.7633,-1.0078,1.9281;.5575,-2.1494,2.3097;.046,-2.1915,1.4886;-.0586,-1.7898,2.9522;1.086,2.9714,-.7281;1.0104,2.3117,-1.445;.4263,3.6439,-.9072;2.3411,-1.058,-1.0113;1.7292,-1.7993,-1.0169;1.8941,-.3789,-1.5454;-1.7005,-.7097,-.1555;-.6843,-1.6914,-.213;-2.948,-1.2811,-.1051;-1.5945,.0693,-1.3541; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4829917115 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 1.919e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 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-531.3138 -531.0853 -531.0590 -530.8405 -530.7555 -530.3819 -191.8920 -35.4263 -34.2422 -33.9968 -31.9956 -31.4785 -31.2130 -30.8902 -30.7729 -30.5187 -30.0746 -17.6735 -17.5203 -17.3270 -17.1890 -17.0022 -16.8591 -16.6367 -16.5347 -15.7081 -15.1254 -14.8924 -14.0198 -13.7534 -13.3153 -13.0193 -12.8611 -12.8297 -12.5536 -12.4963 -12.3053 -11.8874 -11.7955 -11.2856 -11.2095 -10.9731 -10.8910 -10.7827 -10.5614 -10.4489 -10.1614 2.1205 3.0169 3.4859 4.0172 4.2540 5.4596 6.2890 6.3233 6.9425 7.2151 7.7108 7.7680 8.4588 8.9536 9.0132 9.6918 10.2409 10.9317 12.3492 12.8619 14.0890 15.2714 20.1218 20.9289 22.1905 22.4429 22.8762 23.2536 23.5925 24.1209 24.2536 24.6535 24.7277 25.3495 25.7471 26.1890 26.4021 26.9777 27.0706 27.5091 27.7344 28.5819 28.7713 29.4535 29.7131 30.3441 30.4870 30.6535 31.0209 31.7652 32.0339 32.1292 32.2839 32.5950 32.8582 33.1634 33.4845 33.5674 34.6653 34.8075 35.1557 35.6220 36.0430 36.2880 36.7511 37.0275 37.3090 37.6311 37.7446 38.7257 39.6372 41.1027 41.7859 42.3230 45.1179 45.9640 46.4355 46.8071 46.9215 46.9982 47.1773 47.3907 47.5769 47.6340 47.7654 47.8327 47.8804 47.9802 48.1447 48.2272 48.2928 48.4714 48.6980 49.2727 49.3805 49.9276 49.9524 50.4225 50.7217 50.9465 51.7363 52.1065 52.7898 53.2379 53.5843 54.0093 55.0855 56.5956 62.1892 65.0728 66.4394 66.6838 66.8480 67.5423 68.6731 69.2484 70.3603 70.9626 72.2640 72.7126 73.0328 73.3142 74.2376 75.3440 76.8136 77.4132 80.7982 83.5980 87.4817 89.0596 89.5312 270.7974 688.6078 689.3000 691.1301 692.9655 694.3233 695.8885 698.3347 890.0188 891.2745 898.6803 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914540 0.499627 0.482231 0.476903 -0.883884 0.488717 -0.760051 0.494449 0.443742 0.446140 -0.897300 0.471541 -0.849911 0.467862 0.434545 -0.857126 0.462285 0.432178 -0.858749 0.436473 0.454623 0.728760 -0.417303 -0.363005 -0.418206 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9145 0.5004 0.5178 0.5231 8.8839 0.5113 8.7601 0.5056 0.5563 0.5539 8.8973 0.5285 8.8499 0.5321 0.5655 8.8571 0.5377 0.5678 8.8587 0.5635 0.5454 4.2712 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9145 0.4996 0.4822 0.4769 -0.8839 0.4887 -0.7601 0.4944 0.4437 0.4461 -0.8973 0.4715 -0.8499 0.4679 0.4345 -0.8571 0.4623 0.4322 -0.8587 0.4365 0.4546 0.7288 -0.4173 -0.3630 -0.4182 1.6564 0.7575 0.7979 0.7999 1.6911 0.7801 1.8701 0.7815 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8044 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 1.6564 0.7575 0.7979 0.7999 1.6911 0.7801 1.8701 0.7815 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8044 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3972 0.6041 0.5809 0.3592 0.1903 0.6235 0.1747 0.6308 0.7839 0.1252 0.1097 0.1395 0.1904 0.7694 0.8654 0.6361 0.1673 0.7047 0.7909 0.6768 0.7938 0.7803 0.6997 0.8448 1.0156 0.8123 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353176 -857.902194712416 15.69794 -15.77440 -0.07646 8.26692 -6.89021 1.37671 2.88309 -3.52375 -0.64067 1.52041 3.86457 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6777,1.5221,1.4141;1.4959,.6962,1.4756;.8454,2.1394,.6454;2.4413,-.5527,.5768;.6981,.8103,-2.3628;-.178,.4978,-2.0444;-1.4527,.1293,1.0161;-.1956,1.0454,1.2517;.6771,.7709,-3.3214;-2.2763,.4878,1.3537;2.2759,-.2641,1.5163;1.7634,-1.0081,1.9278;.5575,-2.1493,2.3096;.0459,-2.1915,1.4885;-.0587,-1.7897,2.9521;1.0866,2.9711,-.7284;1.0096,2.3121,-1.4458;.4275,3.6445,-.9065;2.3411,-1.0578,-1.0111;1.7297,-1.7994,-1.017;1.8938,-.379,-1.5455;-1.7006,-.7099,-.1555;-.6843,-1.6916,-.213;-2.948,-1.2814,-.105;-1.5947,.069,-1.3542; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4888062148 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 1.919e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6777,1.5221,1.4141;1.4959,.6962,1.4756;.8454,2.1394,.6454;2.4413,-.5527,.5768;.6981,.8103,-2.3628;-.178,.4978,-2.0444;-1.4527,.1293,1.0161;-.1956,1.0454,1.2517;.6771,.7709,-3.3214;-2.2763,.4878,1.3537;2.2759,-.2641,1.5163;1.7634,-1.0081,1.9278;.5575,-2.1493,2.3096;.0459,-2.1915,1.4885;-.0587,-1.7897,2.9521;1.0866,2.9711,-.7284;1.0096,2.3121,-1.4458;.4275,3.6445,-.9065;2.3411,-1.0578,-1.0111;1.7297,-1.7994,-1.017;1.8938,-.379,-1.5455;-1.7006,-.7099,-.1555;-.6843,-1.6916,-.213;-2.948,-1.2814,-.105;-1.5947,.069,-1.3542; -857.98231308 819.48880621 -1677.47111930 -2822.25870070 1144.78758140 -1710.78128785 852.79897476 2.00607803 51.000107821486 51.000107821486 102.000215642972 -54.240968658151 -4.638825607675 -58.879794265826 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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42.3237 45.1191 45.9635 46.4356 46.8082 46.9226 46.9993 47.1790 47.3915 47.5788 47.6343 47.7667 47.8341 47.8814 47.9821 48.1451 48.2277 48.2933 48.4716 48.6988 49.2725 49.3797 49.9282 49.9535 50.4243 50.7232 50.9471 51.7365 52.1064 52.7899 53.2387 53.5844 54.0098 55.0857 56.5964 62.1894 65.0731 66.4408 66.6850 66.8490 67.5475 68.6732 69.2490 70.3612 70.9628 72.2631 72.7126 73.0333 73.3149 74.2378 75.3459 76.8153 77.4133 80.7985 83.5988 87.4829 89.0590 89.5314 270.7973 688.6087 689.3030 691.1312 692.9663 694.3255 695.8885 698.3335 890.0193 891.2757 898.6816 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914559 0.499650 0.482222 0.476926 -0.883869 0.488729 -0.760041 0.494437 0.443720 0.446129 -0.897328 0.471565 -0.849921 0.467878 0.434545 -0.857110 0.462299 0.432137 -0.858745 0.436468 0.454637 0.728743 -0.417305 -0.363003 -0.418201 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9146 0.5003 0.5178 0.5231 8.8839 0.5113 8.7600 0.5056 0.5563 0.5539 8.8973 0.5284 8.8499 0.5321 0.5655 8.8571 0.5377 0.5679 8.8587 0.5635 0.5454 4.2713 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9146 0.4997 0.4822 0.4769 -0.8839 0.4887 -0.7600 0.4944 0.4437 0.4461 -0.8973 0.4716 -0.8499 0.4679 0.4345 -0.8571 0.4623 0.4321 -0.8587 0.4365 0.4546 0.7287 -0.4173 -0.3630 -0.4182 1.6564 0.7575 0.7979 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 1.6564 0.7575 0.7979 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6908 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3971 0.6041 0.5809 0.3593 0.1903 0.6235 0.1747 0.6308 0.7840 0.1252 0.1097 0.1395 0.1904 0.7694 0.8655 0.6361 0.1673 0.7047 0.7909 0.6768 0.7938 0.7804 0.6997 0.8448 1.0156 0.8123 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353005 -857.902171610325 15.69890 -15.77465 -0.07576 8.26906 -6.89227 1.37679 2.88334 -3.52385 -0.64050 1.52037 3.86448 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6778,1.5222,1.414;1.4961,.6962,1.4749;.8455,2.1399,.6456;2.4412,-.5535,.5772;.6977,.8105,-2.3627;-.1786,.4982,-2.0443;-1.4526,.1293,1.016;-.1954,1.0455,1.251;.6769,.7704,-3.3212;-2.2762,.4877,1.3536;2.2758,-.2641,1.5164;1.7629,-1.0077,1.9285;.5575,-2.1495,2.3094;.0461,-2.1913,1.4882;-.0588,-1.7902,2.952;1.0872,2.9715,-.7284;1.01,2.3118,-1.4451;.428,3.6448,-.9069;2.3412,-1.0573,-1.0111;1.7302,-1.7994,-1.0172;1.8932,-.3785,-1.5449;-1.7007,-.7102,-.1555;-.6844,-1.6918,-.2131;-2.9481,-1.2817,-.1047;-1.5951,.0685,-1.3543; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4779023016 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 1.919e-02 Time for diagonalization 0.010 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 0.018 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6778,1.5222,1.414;1.4961,.6962,1.4749;.8455,2.1399,.6456;2.4412,-.5535,.5772;.6977,.8105,-2.3627;-.1786,.4982,-2.0443;-1.4526,.1293,1.016;-.1954,1.0455,1.251;.6769,.7704,-3.3212;-2.2762,.4877,1.3536;2.2758,-.2641,1.5164;1.7629,-1.0077,1.9285;.5575,-2.1495,2.3094;.0461,-2.1913,1.4882;-.0588,-1.7902,2.952;1.0872,2.9715,-.7284;1.01,2.3118,-1.4451;.428,3.6448,-.9069;2.3412,-1.0573,-1.0111;1.7302,-1.7994,-1.0172;1.8932,-.3785,-1.5449;-1.7007,-.7102,-.1555;-.6844,-1.6918,-.2131;-2.9481,-1.2817,-.1047;-1.5951,.0685,-1.3543; -857.98233155 819.47790230 -1677.46023385 -2822.23548122 1144.77524737 -1710.78150961 852.79917806 2.00607781 51.000107648900 51.000107648900 102.000215297800 -54.240924534584 -4.638822741678 -58.879747276261 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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42.3244 45.1176 45.9631 46.4354 46.8072 46.9220 46.9972 47.1774 47.3902 47.5772 47.6337 47.7652 47.8327 47.8796 47.9804 48.1441 48.2262 48.2920 48.4713 48.6976 49.2724 49.3796 49.9273 49.9525 50.4233 50.7222 50.9469 51.7362 52.1053 52.7921 53.2383 53.5836 54.0097 55.0868 56.5968 62.1897 65.0731 66.4423 66.6865 66.8499 67.5473 68.6734 69.2474 70.3606 70.9624 72.2612 72.7141 73.0349 73.3154 74.2356 75.3456 76.8147 77.4075 80.7967 83.5984 87.4827 89.0592 89.5309 270.7971 688.6075 689.3038 691.1325 692.9667 694.3239 695.8885 698.3337 890.0184 891.2751 898.6807 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914559 0.499643 0.482192 0.476936 -0.883885 0.488739 -0.760032 0.494421 0.443739 0.446127 -0.897282 0.471570 -0.849940 0.467889 0.434555 -0.857137 0.462293 0.432149 -0.858755 0.436471 0.454644 0.728736 -0.417316 -0.363003 -0.418195 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9146 0.5004 0.5178 0.5231 8.8839 0.5113 8.7600 0.5056 0.5563 0.5539 8.8973 0.5284 8.8499 0.5321 0.5654 8.8571 0.5377 0.5679 8.8588 0.5635 0.5454 4.2713 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9146 0.4996 0.4822 0.4769 -0.8839 0.4887 -0.7600 0.4944 0.4437 0.4461 -0.8973 0.4716 -0.8499 0.4679 0.4346 -0.8571 0.4623 0.4321 -0.8588 0.4365 0.4546 0.7287 -0.4173 -0.3630 -0.4182 1.6564 0.7574 0.7980 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6907 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 1.6564 0.7574 0.7980 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6907 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3970 0.6042 0.5810 0.3594 0.1903 0.6235 0.1747 0.6308 0.7839 0.1252 0.1097 0.1396 0.1904 0.7694 0.8655 0.6361 0.1674 0.7046 0.7909 0.6768 0.7938 0.7804 0.6997 0.8448 1.0156 0.8123 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353098 -857.902189822478 15.70004 -15.77547 -0.07544 8.27113 -6.89520 1.37593 2.88337 -3.52342 -0.64005 1.51939 3.86198 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6778,1.5223,1.414;1.4961,.6961,1.4756;.8459,2.1395,.6454;2.4411,-.5528,.577;.6977,.8104,-2.3627;-.1786,.4982,-2.044;-1.4527,.1292,1.0159;-.1953,1.0456,1.2511;.6766,.7706,-3.3212;-2.2763,.4877,1.3535;2.2757,-.2641,1.5165;1.7628,-1.0079,1.928;.5575,-2.1495,2.3093;.046,-2.1915,1.4881;-.0587,-1.79,2.9518;1.0873,2.9716,-.7283;1.0103,2.3118,-1.4449;.4283,3.645,-.9073;2.3411,-1.0572,-1.011;1.73,-1.7991,-1.0169;1.8934,-.3785,-1.5452;-1.7007,-.7104,-.1555;-.6844,-1.692,-.2129;-2.9481,-1.2819,-.1046;-1.5952,.0682,-1.3545; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4733077646 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 1.919e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.029 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 4 179.80200959999996 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45.1171 45.9637 46.4357 46.8071 46.9221 46.9971 47.1772 47.3906 47.5777 47.6331 47.7651 47.8328 47.8793 47.9811 48.1437 48.2263 48.2920 48.4715 48.6978 49.2728 49.3784 49.9266 49.9521 50.4228 50.7224 50.9468 51.7367 52.1060 52.7909 53.2382 53.5845 54.0104 55.0868 56.5965 62.1900 65.0730 66.4414 66.6864 66.8494 67.5470 68.6733 69.2480 70.3611 70.9629 72.2632 72.7147 73.0348 73.3152 74.2351 75.3458 76.8167 77.4092 80.7971 83.5985 87.4822 89.0599 89.5306 270.7971 688.6083 689.3036 691.1331 692.9657 694.3255 695.8890 698.3327 890.0184 891.2754 898.6804 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914563 0.499638 0.482183 0.476942 -0.883904 0.488742 -0.760038 0.494403 0.443744 0.446130 -0.897294 0.471592 -0.849943 0.467901 0.434565 -0.857122 0.462275 0.432153 -0.858753 0.436477 0.454643 0.728739 -0.417312 -0.363002 -0.418196 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9146 0.5004 0.5178 0.5231 8.8839 0.5113 8.7600 0.5056 0.5563 0.5539 8.8973 0.5284 8.8499 0.5321 0.5654 8.8571 0.5377 0.5678 8.8588 0.5635 0.5454 4.2713 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9146 0.4996 0.4822 0.4769 -0.8839 0.4887 -0.7600 0.4944 0.4437 0.4461 -0.8973 0.4716 -0.8499 0.4679 0.4346 -0.8571 0.4623 0.4322 -0.8588 0.4365 0.4546 0.7287 -0.4173 -0.3630 -0.4182 1.6564 0.7574 0.7980 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6907 0.8044 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 1.6564 0.7574 0.7980 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7800 1.6860 0.8049 1.7013 0.7935 0.7949 1.6907 0.8044 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3969 0.6042 0.5810 0.3595 0.1903 0.6235 0.1748 0.6308 0.7839 0.1251 0.1097 0.1396 0.1903 0.7694 0.8655 0.6360 0.1674 0.7046 0.7909 0.6769 0.7938 0.7804 0.6997 0.8447 1.0156 0.8122 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353137 -857.902182767999 15.70070 -15.77559 -0.07489 8.27288 -6.89690 1.37598 2.88279 -3.52314 -0.64036 1.51953 3.86235 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6779,1.5224,1.414;1.4963,.696,1.4752;.8456,2.1396,.6453;2.4412,-.5529,.5771;.6974,.8104,-2.3625;-.1788,.498,-2.0439;-1.4527,.1292,1.0157;-.1953,1.0457,1.2515;.6765,.7705,-3.321;-2.2763,.4876,1.3534;2.2756,-.264,1.5165;1.7626,-1.0078,1.928;.5575,-2.1493,2.3092;.0459,-2.1914,1.488;-.0588,-1.7902,2.9518;1.0877,2.9716,-.7284;1.0101,2.3121,-1.4453;.4294,3.6456,-.9071;2.341,-1.0569,-1.0109;1.7302,-1.7991,-1.0171;1.8931,-.3783,-1.545;-1.7008,-.7106,-.1555;-.6844,-1.6922,-.2129;-2.9481,-1.2823,-.1044;-1.5954,.0678,-1.3546; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4782137289 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 1.919e-02 Time for diagonalization 0.010 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 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6779,1.5224,1.414;1.4963,.696,1.4752;.8456,2.1396,.6453;2.4412,-.5529,.5771;.6974,.8104,-2.3625;-.1788,.498,-2.0439;-1.4527,.1292,1.0157;-.1953,1.0457,1.2515;.6765,.7705,-3.321;-2.2763,.4876,1.3534;2.2756,-.264,1.5165;1.7626,-1.0078,1.928;.5575,-2.1493,2.3092;.0459,-2.1914,1.488;-.0588,-1.7902,2.9518;1.0877,2.9716,-.7284;1.0101,2.3121,-1.4453;.4294,3.6456,-.9071;2.341,-1.0569,-1.0109;1.7302,-1.7991,-1.0171;1.8931,-.3783,-1.545;-1.7008,-.7106,-.1555;-.6844,-1.6922,-.2129;-2.9481,-1.2823,-.1044;-1.5954,.0678,-1.3546; -857.98232802 819.47821373 -1677.46054175 -2822.23705112 1144.77650937 -1710.78155805 852.79923003 2.00607775 51.000107525413 51.000107525413 102.000215050826 -54.240958357995 -4.638830672060 -58.879789030055 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 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42.3255 45.1179 45.9643 46.4361 46.8076 46.9228 46.9980 47.1781 47.3913 47.5783 47.6342 47.7658 47.8332 47.8807 47.9820 48.1439 48.2263 48.2920 48.4716 48.6989 49.2732 49.3801 49.9269 49.9540 50.4234 50.7230 50.9469 51.7372 52.1066 52.7910 53.2391 53.5848 54.0110 55.0866 56.5965 62.1908 65.0736 66.4431 66.6877 66.8505 67.5488 68.6734 69.2490 70.3634 70.9639 72.2632 72.7131 73.0356 73.3163 74.2372 75.3486 76.8183 77.4106 80.8004 83.5997 87.4825 89.0602 89.5308 270.7984 688.6092 689.3039 691.1337 692.9671 694.3264 695.8908 698.3347 890.0189 891.2749 898.6798 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914583 0.499646 0.482175 0.476961 -0.883902 0.488755 -0.760023 0.494370 0.443731 0.446114 -0.897268 0.471605 -0.849954 0.467924 0.434571 -0.857128 0.462283 0.432141 -0.858767 0.436481 0.454657 0.728743 -0.417326 -0.363011 -0.418193 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9146 0.5004 0.5178 0.5230 8.8839 0.5112 8.7600 0.5056 0.5563 0.5539 8.8973 0.5284 8.8500 0.5321 0.5654 8.8571 0.5377 0.5679 8.8588 0.5635 0.5453 4.2713 9.4173 9.3630 9.4182 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9146 0.4996 0.4822 0.4770 -0.8839 0.4888 -0.7600 0.4944 0.4437 0.4461 -0.8973 0.4716 -0.8500 0.4679 0.4346 -0.8571 0.4623 0.4321 -0.8588 0.4365 0.4547 0.7287 -0.4173 -0.3630 -0.4182 1.6564 0.7574 0.7980 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7801 1.6861 0.8049 1.7013 0.7935 0.7949 1.6907 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 1.6564 0.7574 0.7980 0.7999 1.6911 0.7801 1.8701 0.7816 0.7863 0.7801 1.6861 0.8049 1.7013 0.7935 0.7949 1.6907 0.8043 0.7948 1.6925 0.7994 0.8100 3.6114 0.9892 1.0513 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3968 0.6042 0.5811 0.3596 0.1903 0.6234 0.1748 0.6307 0.7839 0.1251 0.1097 0.1396 0.1903 0.7694 0.8656 0.6359 0.1675 0.7046 0.7909 0.6769 0.7938 0.7804 0.6996 0.8447 1.0156 0.8122 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 20 5 24 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010353045 -857.902183242944 15.70126 -15.77567 -0.07441 8.27537 -6.89952 1.37585 2.88254 -3.52295 -0.64041 1.51942 3.86206 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6779,1.5224,1.414;1.4963,.696,1.4752;.8456,2.1396,.6453;2.4412,-.5529,.5771;.6974,.8104,-2.3625;-.1788,.498,-2.0439;-1.4527,.1292,1.0157;-.1953,1.0457,1.2515;.6765,.7705,-3.321;-2.2763,.4876,1.3534;2.2756,-.264,1.5165;1.7626,-1.0078,1.928;.5575,-2.1493,2.3092;.0459,-2.1914,1.488;-.0588,-1.7902,2.9518;1.0877,2.9716,-.7284;1.0101,2.3121,-1.4453;.4294,3.6456,-.9071;2.341,-1.0569,-1.0109;1.7302,-1.7991,-1.0171;1.8931,-.3783,-1.545;-1.7008,-.7106,-.1555;-.6844,-1.6922,-.2129;-2.9481,-1.2823,-.1044;-1.5954,.0678,-1.3546; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 819.4782137289 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 1.919e-02 Time for diagonalization 0.010 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 0.018 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 4 179.80200959999996 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