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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3631,2.0212,1.0292;.9306,1.4766,1.6976;.9517,2.2959,.2141;1.0705,-.123,2.9673;1.5207,.4993,-2.4819;1.4849,-.2212,-1.8432;-1.2955,.361,.1462;-.367,1.3867,.6838;.6568,.4454,-2.9443;-2.2445,.4669,.2366;1.6802,.58,2.6244;2.3693,.1071,2.1504;-.007,-1.3254,3.3751;-.7204,-1.0581,3.9572;-.435,-1.6465,2.5648;1.7661,2.568,-.9521;1.5436,3.3685,-1.4312;1.6982,1.8028,-1.6019;-.9622,.0826,-3.5406;-1.3025,-.4189,-2.7856;-.9162,-.55,-4.2601;-.8782,-1.0263,-.0647;-1.3133,-1.8549,.9874;-1.4182,-1.5248,-1.2601;.5188,-1.0358,-.1173; 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 804.6756290017 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 1.910e-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 0.011 sec Total time needed 0.022 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3631,2.0212,1.0292;.9306,1.4766,1.6976;.9517,2.2959,.2141;1.0705,-.123,2.9673;1.5207,.4993,-2.4819;1.4849,-.2212,-1.8432;-1.2955,.361,.1462;-.367,1.3867,.6838;.6568,.4454,-2.9443;-2.2445,.4669,.2366;1.6802,.58,2.6244;2.3693,.1071,2.1504;-.007,-1.3254,3.3751;-.7204,-1.0581,3.9572;-.435,-1.6465,2.5648;1.7661,2.568,-.9521;1.5436,3.3685,-1.4312;1.6982,1.8028,-1.6019;-.9622,.0826,-3.5406;-1.3025,-.4189,-2.7856;-.9162,-.55,-4.2601;-.8782,-1.0263,-.0647;-1.3133,-1.8549,.9874;-1.4182,-1.5248,-1.2601;.5188,-1.0358,-.1173; -857.97881710 804.67562900 -1662.65444611 -2793.13808836 1130.48364226 -1710.80326867 852.82445156 2.00604388 51.000084387423 51.000084387423 102.000168774847 -54.246330172164 -4.637374926626 -58.883705098791 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 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-530.5457 -530.4887 -530.2585 -191.9346 -35.4448 -34.1800 -34.1254 -32.1953 -31.0230 -30.8541 -30.6041 -30.5200 -30.2076 -30.0307 -17.6774 -17.5673 -17.3986 -16.8318 -16.7491 -16.7148 -16.4741 -16.0706 -15.7478 -15.0826 -14.9730 -14.0796 -13.4201 -13.1518 -12.8258 -12.7427 -12.5919 -12.4395 -12.2779 -12.0728 -11.7894 -11.6811 -11.3375 -11.1651 -10.8309 -10.6734 -10.4791 -10.2665 -10.2440 -10.0828 2.6604 3.2440 3.6239 3.9295 4.1305 5.0305 6.2531 6.3239 6.6072 7.7191 7.9860 8.6057 8.6625 9.2005 9.5240 10.0433 10.4066 11.0452 12.4575 13.5900 13.9544 15.1705 20.4864 21.3060 22.0560 22.5604 22.9747 23.4304 24.2530 24.3265 24.5580 24.7969 25.1046 25.8571 26.0585 26.1296 26.6218 26.9876 27.1132 27.3009 27.7610 27.9745 28.3498 29.1245 30.1924 30.8382 30.9582 31.4924 31.6401 31.7868 31.9896 32.2193 32.4214 32.5650 32.8644 33.3849 33.5495 33.7222 33.8531 34.1671 34.6507 34.7971 35.4404 36.0059 36.2210 36.7630 37.3676 37.6990 38.3883 39.2481 40.4839 41.5983 42.0998 42.4833 44.9676 46.1745 46.4247 46.6403 47.0520 47.5321 47.5920 47.7319 47.7827 47.8082 48.0313 48.0583 48.1144 48.3085 48.4119 48.6216 48.7938 48.9197 49.2165 49.2244 49.4344 49.5394 49.9501 50.3094 50.8287 51.3129 51.8666 51.9470 52.8083 53.3282 53.5555 54.4703 54.8831 56.9069 62.0248 66.2520 66.4470 67.0593 67.5138 68.1125 68.3433 68.5468 69.1748 71.0560 72.7338 73.6586 74.0973 74.7038 74.8103 75.4249 76.4609 79.1128 79.7386 83.7271 88.3474 88.9999 89.4871 270.8556 688.3125 689.3564 692.3184 693.0998 695.2716 696.2775 698.1558 890.7389 891.1693 899.1491 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 -0.902935 0.498548 0.496092 0.475418 -0.886695 0.448155 -0.761694 0.513000 0.458107 0.447024 -0.869131 0.439756 -0.861460 0.430255 0.480097 -0.882074 0.435711 0.478611 -0.854267 0.466605 0.426423 0.728859 -0.399502 -0.398781 -0.406121 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 8.9029 0.5015 0.5039 0.5246 8.8867 0.5518 8.7617 0.4870 0.5419 0.5530 8.8691 0.5602 8.8615 0.5697 0.5199 8.8821 0.5643 0.5214 8.8543 0.5334 0.5736 4.2711 9.3995 9.3988 9.4061 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 -0.9029 0.4985 0.4961 0.4754 -0.8867 0.4482 -0.7617 0.5130 0.4581 0.4470 -0.8691 0.4398 -0.8615 0.4303 0.4801 -0.8821 0.4357 0.4786 -0.8543 0.4666 0.4264 0.7289 -0.3995 -0.3988 -0.4061 1.6789 0.7775 0.7795 0.7987 1.6712 0.8015 1.8654 0.7595 0.8147 0.7788 1.6927 0.7891 1.6837 0.7961 0.7851 1.6691 0.7925 0.7963 1.6810 0.7938 0.7992 3.6181 1.0172 1.0150 0.9968 1.6789 0.7775 0.7795 0.7987 1.6712 0.8015 1.8654 0.7595 0.8147 0.7788 1.6927 0.7891 1.6837 0.7961 0.7851 1.6691 0.7925 0.7963 1.6810 0.7938 0.7992 3.6181 1.0172 1.0150 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5399 0.5243 0.5438 0.2352 0.2514 0.6297 0.1678 0.7473 0.6682 0.2023 0.2091 0.7680 0.8492 0.1477 0.7865 0.7964 0.6784 0.7893 0.5920 0.7009 0.8001 0.8788 0.8893 0.8984 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009702797 -857.901154762465 7.07392 -7.57159 -0.49767 12.36741 -11.48520 0.88221 0.30856 -0.28442 0.02415 1.01319 2.57533 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.363,2.0213,1.0289;.9309,1.4767,1.697;.9511,2.2961,.2135;1.0697,-.1223,2.9676;1.5212,.4989,-2.4819;1.4849,-.2217,-1.8434;-1.2955,.3609,.1463;-.3671,1.3867,.6839;.657,.4459,-2.9441;-2.2445,.4667,.2368;1.6798,.5803,2.6243;2.3689,.107,2.1509;-.0069,-1.3258,3.3752;-.7202,-1.0584,3.9573;-.4348,-1.6464,2.5647;1.7668,2.5677,-.952;1.5448,3.3687,-1.4308;1.6972,1.803,-1.6022;-.9617,.0826,-3.54;-1.3029,-.4192,-2.7857;-.9169,-.5492,-4.2603;-.8781,-1.0264,-.0648;-1.3125,-1.855,.9875;-1.4186,-1.525,-1.2599;.519,-1.0357,-.118; 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 804.6826514588 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 1.910e-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 0.008 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.363,2.0213,1.0289;.9309,1.4767,1.697;.9511,2.2961,.2135;1.0697,-.1223,2.9676;1.5212,.4989,-2.4819;1.4849,-.2217,-1.8434;-1.2955,.3609,.1463;-.3671,1.3867,.6839;.657,.4459,-2.9441;-2.2445,.4667,.2368;1.6798,.5803,2.6243;2.3689,.107,2.1509;-.0069,-1.3258,3.3752;-.7202,-1.0584,3.9573;-.4348,-1.6464,2.5647;1.7668,2.5677,-.952;1.5448,3.3687,-1.4308;1.6972,1.803,-1.6022;-.9617,.0826,-3.54;-1.3029,-.4192,-2.7857;-.9169,-.5492,-4.2603;-.8781,-1.0264,-.0648;-1.3125,-1.855,.9875;-1.4186,-1.525,-1.2599;.519,-1.0357,-.118; -857.97880951 804.68265146 -1662.66146097 -2793.15277026 1130.49130929 -1710.80296858 852.82415907 2.00604421 51.000085375396 51.000085375396 102.000170750793 -54.246334553513 -4.637379614081 -58.883714167594 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 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46.6404 47.0528 47.5326 47.5941 47.7326 47.7831 47.8095 48.0310 48.0584 48.1150 48.3069 48.4114 48.6234 48.7932 48.9197 49.2171 49.2258 49.4345 49.5399 49.9505 50.3095 50.8286 51.3117 51.8672 51.9473 52.8086 53.3288 53.5570 54.4712 54.8816 56.9061 62.0244 66.2516 66.4462 67.0573 67.5160 68.1147 68.3414 68.5469 69.1758 71.0558 72.7325 73.6565 74.0982 74.7056 74.8154 75.4249 76.4578 79.1161 79.7340 83.7265 88.3470 89.0004 89.4875 270.8560 688.3136 689.3588 692.3167 693.1003 695.2736 696.2810 698.1570 890.7380 891.1697 899.1483 -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 -0.902930 0.498569 0.496052 0.475391 -0.886682 0.448162 -0.761697 0.512981 0.458113 0.447017 -0.869137 0.439786 -0.861450 0.430232 0.480092 -0.881991 0.435664 0.478563 -0.854302 0.466619 0.426440 0.728880 -0.399499 -0.398772 -0.406100 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 8.9029 0.5014 0.5039 0.5246 8.8867 0.5518 8.7617 0.4870 0.5419 0.5530 8.8691 0.5602 8.8615 0.5698 0.5199 8.8820 0.5643 0.5214 8.8543 0.5334 0.5736 4.2711 9.3995 9.3988 9.4061 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 -0.9029 0.4986 0.4961 0.4754 -0.8867 0.4482 -0.7617 0.5130 0.4581 0.4470 -0.8691 0.4398 -0.8615 0.4302 0.4801 -0.8820 0.4357 0.4786 -0.8543 0.4666 0.4264 0.7289 -0.3995 -0.3988 -0.4061 1.6789 0.7774 0.7795 0.7987 1.6713 0.8015 1.8654 0.7596 0.8147 0.7789 1.6927 0.7891 1.6837 0.7961 0.7851 1.6692 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 1.6789 0.7774 0.7795 0.7987 1.6713 0.8015 1.8654 0.7596 0.8147 0.7789 1.6927 0.7891 1.6837 0.7961 0.7851 1.6692 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5398 0.5243 0.5438 0.2352 0.2514 0.6297 0.1678 0.7472 0.6683 0.2023 0.2091 0.7680 0.8492 0.1477 0.7865 0.7964 0.6783 0.7894 0.5920 0.7009 0.8001 0.8788 0.8894 0.8984 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009702846 -857.901141058714 7.06988 -7.57117 -0.50129 12.36975 -11.48566 0.88409 0.30868 -0.28538 0.02330 1.01659 2.58395 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3629,2.0214,1.0288;.9303,1.4769,1.6974;.9516,2.2959,.2137;1.0698,-.1225,2.9675;1.521,.4992,-2.4821;1.4851,-.2217,-1.8438;-1.2954,.3608,.1464;-.3671,1.3868,.6836;.6567,.446,-2.9441;-2.2444,.4666,.2367;1.6796,.5804,2.6243;2.3688,.1074,2.1507;-.007,-1.3258,3.3752;-.7202,-1.0585,3.9574;-.4349,-1.6466,2.5647;1.7668,2.5678,-.9521;1.5442,3.3684,-1.4314;1.6987,1.8027,-1.6019;-.9623,.0829,-3.5401;-1.3028,-.4189,-2.7854;-.9166,-.5493,-4.2599;-.8781,-1.0265,-.0647;-1.3126,-1.8551,.9876;-1.4185,-1.5251,-1.2598;.519,-1.0359,-.1178; 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 804.6710196830 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 1.910e-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 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46.1754 46.4253 46.6405 47.0532 47.5319 47.5924 47.7323 47.7827 47.8081 48.0310 48.0581 48.1144 48.3067 48.4118 48.6213 48.7932 48.9197 49.2167 49.2246 49.4337 49.5392 49.9498 50.3092 50.8292 51.3126 51.8660 51.9470 52.8080 53.3282 53.5557 54.4712 54.8829 56.9070 62.0242 66.2514 66.4460 67.0576 67.5155 68.1146 68.3424 68.5450 69.1692 71.0560 72.7334 73.6589 74.0985 74.7044 74.8117 75.4254 76.4580 79.1155 79.7378 83.7266 88.3471 88.9995 89.4879 270.8557 688.3121 689.3582 692.3172 693.0990 695.2718 696.2757 698.1565 890.7394 891.1690 899.1487 -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 -0.902927 0.498564 0.496057 0.475402 -0.886686 0.448168 -0.761712 0.512988 0.458124 0.447020 -0.869149 0.439783 -0.861471 0.430239 0.480105 -0.882023 0.435693 0.478569 -0.854277 0.466599 0.426424 0.728878 -0.399481 -0.398787 -0.406102 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 8.9029 0.5014 0.5039 0.5246 8.8867 0.5518 8.7617 0.4870 0.5419 0.5530 8.8691 0.5602 8.8615 0.5698 0.5199 8.8820 0.5643 0.5214 8.8543 0.5334 0.5736 4.2711 9.3995 9.3988 9.4061 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 -0.9029 0.4986 0.4961 0.4754 -0.8867 0.4482 -0.7617 0.5130 0.4581 0.4470 -0.8691 0.4398 -0.8615 0.4302 0.4801 -0.8820 0.4357 0.4786 -0.8543 0.4666 0.4264 0.7289 -0.3995 -0.3988 -0.4061 1.6789 0.7774 0.7795 0.7987 1.6713 0.8015 1.8654 0.7595 0.8147 0.7789 1.6927 0.7891 1.6837 0.7961 0.7851 1.6691 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 1.6789 0.7774 0.7795 0.7987 1.6713 0.8015 1.8654 0.7595 0.8147 0.7789 1.6927 0.7891 1.6837 0.7961 0.7851 1.6691 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5398 0.5243 0.5438 0.2352 0.2514 0.6297 0.1679 0.7473 0.6683 0.2023 0.2091 0.7680 0.8492 0.1476 0.7865 0.7964 0.6783 0.7894 0.5920 0.7010 0.8001 0.8788 0.8893 0.8984 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009702614 -857.901158010845 7.07180 -7.57034 -0.49854 12.36983 -11.48696 0.88287 0.30827 -0.28443 0.02384 1.01418 2.57784 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3629,2.0214,1.0287;.9302,1.4769,1.6974;.9517,2.2959,.2137;1.0696,-.1225,2.9675;1.5211,.4991,-2.4822;1.4851,-.2213,-1.8434;-1.2954,.3606,.1465;-.3671,1.3868,.6835;.6572,.4451,-2.9447;-2.2444,.4664,.2367;1.6793,.5806,2.6244;2.3686,.1077,2.1508;-.007,-1.3256,3.3752;-.7204,-1.0588,3.9575;-.4349,-1.6467,2.5648;1.7669,2.5677,-.9522;1.5451,3.3686,-1.4311;1.6981,1.8028,-1.6023;-.9623,.0831,-3.5399;-1.3029,-.4185,-2.7852;-.9172,-.549,-4.2598;-.878,-1.0267,-.0647;-1.3123,-1.8554,.9876;-1.4185,-1.5253,-1.2597;.5191,-1.036,-.1179; 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 804.6710982207 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 1.910e-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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3629,2.0214,1.0287;.9302,1.4769,1.6974;.9517,2.2959,.2137;1.0696,-.1225,2.9675;1.5211,.4991,-2.4822;1.4851,-.2213,-1.8434;-1.2954,.3606,.1465;-.3671,1.3868,.6835;.6572,.4451,-2.9447;-2.2444,.4664,.2367;1.6793,.5806,2.6244;2.3686,.1077,2.1508;-.007,-1.3256,3.3752;-.7204,-1.0588,3.9575;-.4349,-1.6467,2.5648;1.7669,2.5677,-.9522;1.5451,3.3686,-1.4311;1.6981,1.8028,-1.6023;-.9623,.0831,-3.5399;-1.3029,-.4185,-2.7852;-.9172,-.549,-4.2598;-.878,-1.0267,-.0647;-1.3123,-1.8554,.9876;-1.4185,-1.5253,-1.2597;.5191,-1.036,-.1179; -857.97880925 804.67109822 -1662.64990747 -2793.12952648 1130.47961902 -1710.80311307 852.82430382 2.00604404 51.000084960924 51.000084960924 102.000169921849 -54.246339153349 -4.637377184276 -58.883716337624 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 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46.1755 46.4256 46.6403 47.0537 47.5327 47.5933 47.7328 47.7833 47.8091 48.0314 48.0583 48.1144 48.3063 48.4114 48.6224 48.7938 48.9203 49.2170 49.2256 49.4343 49.5401 49.9505 50.3087 50.8290 51.3125 51.8671 51.9467 52.8088 53.3287 53.5555 54.4715 54.8826 56.9066 62.0242 66.2513 66.4462 67.0580 67.5162 68.1153 68.3435 68.5460 69.1753 71.0563 72.7332 73.6585 74.0979 74.7048 74.8147 75.4272 76.4597 79.1161 79.7362 83.7267 88.3473 88.9998 89.4881 270.8562 688.3129 689.3588 692.3177 693.1008 695.2737 696.2788 698.1564 890.7381 891.1696 899.1485 -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 -0.902925 0.498564 0.496059 0.475415 -0.886684 0.448155 -0.761716 0.512995 0.458109 0.447017 -0.869149 0.439776 -0.861476 0.430242 0.480105 -0.882023 0.435672 0.478576 -0.854274 0.466607 0.426428 0.728895 -0.399501 -0.398773 -0.406094 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 8.9029 0.5014 0.5039 0.5246 8.8867 0.5518 8.7617 0.4870 0.5419 0.5530 8.8691 0.5602 8.8615 0.5698 0.5199 8.8820 0.5643 0.5214 8.8543 0.5334 0.5736 4.2711 9.3995 9.3988 9.4061 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 -0.9029 0.4986 0.4961 0.4754 -0.8867 0.4482 -0.7617 0.5130 0.4581 0.4470 -0.8691 0.4398 -0.8615 0.4302 0.4801 -0.8820 0.4357 0.4786 -0.8543 0.4666 0.4264 0.7289 -0.3995 -0.3988 -0.4061 1.6789 0.7774 0.7795 0.7987 1.6713 0.8015 1.8654 0.7595 0.8147 0.7789 1.6927 0.7891 1.6837 0.7961 0.7851 1.6691 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 1.6789 0.7774 0.7795 0.7987 1.6713 0.8015 1.8654 0.7595 0.8147 0.7789 1.6927 0.7891 1.6837 0.7961 0.7851 1.6691 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5398 0.5243 0.5438 0.2352 0.2514 0.6297 0.1679 0.7473 0.6683 0.2023 0.2091 0.7680 0.8492 0.1477 0.7865 0.7964 0.6783 0.7894 0.5920 0.7010 0.8001 0.8787 0.8894 0.8984 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009702528 -857.901146162436 7.07075 -7.56982 -0.49907 12.37096 -11.48815 0.88280 0.30800 -0.28438 0.02362 1.01438 2.57836 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3628,2.0215,1.0284;.9303,1.477,1.6971;.9514,2.296,.2134;1.0691,-.1221,2.9676;1.5212,.4991,-2.4825;1.4853,-.2215,-1.8439;-1.2954,.3603,.1466;-.3672,1.3867,.6834;.6568,.4459,-2.9441;-2.2444,.4661,.2367;1.679,.5808,2.6245;2.3683,.1077,2.1511;-.007,-1.3258,3.3752;-.7203,-1.059,3.9576;-.4348,-1.6466,2.5647;1.7673,2.5676,-.9522;1.5455,3.3684,-1.4313;1.6988,1.8026,-1.6022;-.9624,.0833,-3.5396;-1.3031,-.4185,-2.7851;-.9174,-.5486,-4.2598;-.8779,-1.0268,-.0647;-1.3119,-1.8556,.9877;-1.4186,-1.5255,-1.2596;.5192,-1.0361,-.1181; 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 804.6650115525 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 1.910e-02 Time for diagonalization 0.011 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 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3628,2.0215,1.0284;.9303,1.477,1.6971;.9514,2.296,.2134;1.0691,-.1221,2.9676;1.5212,.4991,-2.4825;1.4853,-.2215,-1.8439;-1.2954,.3603,.1466;-.3672,1.3867,.6834;.6568,.4459,-2.9441;-2.2444,.4661,.2367;1.679,.5808,2.6245;2.3683,.1077,2.1511;-.007,-1.3258,3.3752;-.7203,-1.059,3.9576;-.4348,-1.6466,2.5647;1.7673,2.5676,-.9522;1.5455,3.3684,-1.4313;1.6988,1.8026,-1.6022;-.9624,.0833,-3.5396;-1.3031,-.4185,-2.7851;-.9174,-.5486,-4.2598;-.8779,-1.0268,-.0647;-1.3119,-1.8556,.9877;-1.4186,-1.5255,-1.2596;.5192,-1.0361,-.1181; -857.97881468 804.66501155 -1662.64382624 -2793.11704694 1130.47322071 -1710.80317570 852.82436102 2.00604398 51.000085463525 51.000085463525 102.000170927050 -54.246322193028 -4.637374883340 -58.883697076368 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 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46.1758 46.4252 46.6400 47.0538 47.5320 47.5930 47.7325 47.7826 47.8083 48.0307 48.0580 48.1141 48.3051 48.4111 48.6221 48.7927 48.9200 49.2169 49.2250 49.4333 49.5392 49.9496 50.3088 50.8288 51.3117 51.8654 51.9464 52.8081 53.3282 53.5552 54.4717 54.8835 56.9072 62.0239 66.2509 66.4459 67.0562 67.5169 68.1161 68.3415 68.5450 69.1728 71.0560 72.7325 73.6570 74.0974 74.7072 74.8145 75.4270 76.4576 79.1166 79.7336 83.7262 88.3470 88.9994 89.4883 270.8560 688.3121 689.3590 692.3167 693.0994 695.2735 696.2770 698.1558 890.7395 891.1691 899.1488 -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 -0.902909 0.498567 0.496051 0.475411 -0.886683 0.448150 -0.761731 0.512990 0.458115 0.447020 -0.869146 0.439785 -0.861494 0.430240 0.480112 -0.882032 0.435680 0.478560 -0.854265 0.466606 0.426434 0.728889 -0.399493 -0.398776 -0.406079 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 8.9029 0.5014 0.5039 0.5246 8.8867 0.5519 8.7617 0.4870 0.5419 0.5530 8.8691 0.5602 8.8615 0.5698 0.5199 8.8820 0.5643 0.5214 8.8543 0.5334 0.5736 4.2711 9.3995 9.3988 9.4061 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 -0.9029 0.4986 0.4961 0.4754 -0.8867 0.4481 -0.7617 0.5130 0.4581 0.4470 -0.8691 0.4398 -0.8615 0.4302 0.4801 -0.8820 0.4357 0.4786 -0.8543 0.4666 0.4264 0.7289 -0.3995 -0.3988 -0.4061 1.6789 0.7774 0.7796 0.7987 1.6713 0.8015 1.8654 0.7595 0.8147 0.7789 1.6927 0.7891 1.6836 0.7961 0.7851 1.6691 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 1.6789 0.7774 0.7796 0.7987 1.6713 0.8015 1.8654 0.7595 0.8147 0.7789 1.6927 0.7891 1.6836 0.7961 0.7851 1.6691 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5398 0.5244 0.5438 0.2352 0.2514 0.6297 0.1679 0.7473 0.6683 0.2023 0.2091 0.7680 0.8491 0.1476 0.7865 0.7964 0.6783 0.7894 0.5920 0.7010 0.8001 0.8787 0.8894 0.8985 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009702450 -857.901153269760 7.06923 -7.56906 -0.49983 12.37295 -11.48945 0.88350 0.30807 -0.28438 0.02369 1.01536 2.58084 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3627,2.0216,1.0282;.9297,1.4773,1.6974;.9519,2.2958,.2135;1.069,-.122,2.9677;1.5212,.4991,-2.4825;1.4852,-.2219,-1.8443;-1.2953,.3601,.1467;-.3672,1.3868,.683;.6568,.446,-2.9444;-2.2443,.4659,.2367;1.6787,.581,2.6245;2.3681,.1081,2.1511;-.007,-1.3258,3.3753;-.7203,-1.059,3.9577;-.4349,-1.6466,2.5648;1.7677,2.5675,-.9522;1.5457,3.3683,-1.4312;1.6987,1.8026,-1.6023;-.9627,.0836,-3.5394;-1.3031,-.4183,-2.7848;-.9176,-.5483,-4.2595;-.8777,-1.027,-.0646;-1.3116,-1.8559,.9878;-1.4186,-1.5256,-1.2595;.5193,-1.0362,-.1183; 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 804.6630467555 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 1.910e-02 Time for diagonalization 0.011 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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46.1758 46.4261 46.6399 47.0546 47.5321 47.5933 47.7328 47.7832 47.8093 48.0316 48.0578 48.1143 48.3045 48.4109 48.6219 48.7930 48.9200 49.2171 49.2252 49.4334 49.5396 49.9495 50.3085 50.8295 51.3123 51.8667 51.9464 52.8087 53.3281 53.5555 54.4725 54.8828 56.9072 62.0240 66.2507 66.4456 67.0555 67.5178 68.1171 68.3414 68.5437 69.1732 71.0566 72.7329 73.6587 74.0982 74.7044 74.8144 75.4274 76.4589 79.1169 79.7348 83.7265 88.3474 88.9993 89.4889 270.8565 688.3125 689.3600 692.3174 693.0995 695.2733 696.2778 698.1555 890.7386 891.1695 899.1486 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 -0.902926 0.498577 0.496041 0.475413 -0.886668 0.448156 -0.761737 0.512993 0.458104 0.447017 -0.869165 0.439798 -0.861496 0.430232 0.480119 -0.881993 0.435657 0.478551 -0.854275 0.466605 0.426435 0.728903 -0.399504 -0.398767 -0.406073 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 8.9029 0.5014 0.5040 0.5246 8.8867 0.5518 8.7617 0.4870 0.5419 0.5530 8.8692 0.5602 8.8615 0.5698 0.5199 8.8820 0.5643 0.5214 8.8543 0.5334 0.5736 4.2711 9.3995 9.3988 9.4061 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 -0.9029 0.4986 0.4960 0.4754 -0.8867 0.4482 -0.7617 0.5130 0.4581 0.4470 -0.8692 0.4398 -0.8615 0.4302 0.4801 -0.8820 0.4357 0.4786 -0.8543 0.4666 0.4264 0.7289 -0.3995 -0.3988 -0.4061 1.6789 0.7774 0.7796 0.7987 1.6713 0.8015 1.8653 0.7595 0.8147 0.7789 1.6927 0.7891 1.6836 0.7961 0.7851 1.6692 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 1.6789 0.7774 0.7796 0.7987 1.6713 0.8015 1.8653 0.7595 0.8147 0.7789 1.6927 0.7891 1.6836 0.7961 0.7851 1.6692 0.7925 0.7964 1.6809 0.7938 0.7992 3.6180 1.0173 1.0150 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5398 0.5244 0.5438 0.2352 0.2514 0.6296 0.1679 0.7473 0.6683 0.2023 0.2091 0.7680 0.8491 0.1476 0.7865 0.7964 0.6782 0.1000 0.7894 0.5920 0.7010 0.8001 0.8787 0.8894 0.8985 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 14 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009702412 -857.901148691063 7.06820 -7.56804 -0.49984 12.37453 -11.49093 0.88360 0.30810 -0.28434 0.02376 1.01546 2.58109 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;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3626,2.0216,1.0281;.9299,1.4773,1.6971;.9515,2.2959,.2133;1.0688,-.1219,2.9677;1.5212,.4991,-2.4826;1.4853,-.2218,-1.8442;-1.2952,.36,.1467;-.3672,1.3867,.683;.6569,.4459,-2.9445;-2.2442,.4657,.2367;1.6785,.5812,2.6246;2.368,.1083,2.1513;-.007,-1.3257,3.3752;-.7204,-1.0593,3.9577;-.4349,-1.6467,2.5648;1.7679,2.5674,-.9522;1.5461,3.3683,-1.4314;1.6992,1.8026,-1.6022;-.9629,.0839,-3.5392;-1.3033,-.4181,-2.7846;-.9179,-.548,-4.2594;-.8776,-1.0272,-.0646;-1.3115,-1.8561,.9878;-1.4186,-1.5258,-1.2595;.5194,-1.0364,-.1183; 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 804.6624325004 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 1.909e-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 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46.1761 46.4261 46.6402 47.0551 47.5324 47.5931 47.7330 47.7830 47.8087 48.0310 48.0581 48.1140 48.3040 48.4110 48.6219 48.7931 48.9206 49.2172 49.2253 49.4333 49.5398 49.9499 50.3083 50.8292 51.3121 51.8658 51.9462 52.8085 53.3283 53.5553 54.4726 54.8834 56.9073 62.0238 66.2507 66.4452 67.0556 67.5178 68.1175 68.3425 68.5437 69.1716 71.0564 72.7329 73.6584 74.0978 74.7048 74.8144 75.4289 76.4585 79.1192 79.7343 83.7263 88.3474 88.9993 89.4889 270.8564 688.3121 689.3599 692.3168 693.0995 695.2740 696.2760 698.1564 890.7396 891.1695 899.1491 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 -0.902913 0.498580 0.496036 0.475420 -0.886679 0.448158 -0.761753 0.512992 0.458100 0.447019 -0.869164 0.439791 -0.861510 0.430239 0.480124 -0.882008 0.435664 0.478556 -0.854260 0.466600 0.426430 0.728909 -0.399499 -0.398775 -0.406058 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 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AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3626,2.0216,1.0281;.9299,1.4773,1.6971;.9515,2.2959,.2133;1.0688,-.1219,2.9677;1.5212,.4991,-2.4826;1.4853,-.2218,-1.8442;-1.2952,.36,.1467;-.3672,1.3867,.683;.6569,.4459,-2.9445;-2.2442,.4657,.2367;1.6785,.5812,2.6246;2.368,.1083,2.1513;-.007,-1.3257,3.3752;-.7204,-1.0593,3.9577;-.4349,-1.6467,2.5648;1.7679,2.5674,-.9522;1.5461,3.3683,-1.4314;1.6992,1.8026,-1.6022;-.9629,.0839,-3.5392;-1.3033,-.4181,-2.7846;-.9179,-.548,-4.2594;-.8776,-1.0272,-.0646;-1.3115,-1.8561,.9878;-1.4186,-1.5258,-1.2595;.5194,-1.0364,-.1183; 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 804.6624325004 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 1.909e-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 0.012 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 4 179.80200959999996 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