Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4203,.5715,.3908;-.9473,.88,.4275;1.1577,1.7321,.1891;.8061,-.0879,1.5363;.6837,-.3395,-.7918;.4249,-1.3371,-.68;.3573,.0239,-1.6874;1.6812,3.3226,-2.5998;-2.4481,-.3257,3.0418;.1001,-2.2845,2.4085;-.119,.71,-2.9709;.1964,1.6399,-2.8708;.0249,-2.7317,-.4962;.7382,-3.3592,-.6297;-1.0777,.7595,-2.9974;-.2768,-2.8367,.4523;-2.4967,-.783,2.2005;-2.1154,-.1683,1.5611;.7932,3.1304,-2.292;.8883,2.9189,-1.3536;-.6342,-2.7789,2.0327;-1.397,-2.1688,2.1305; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.8212093314 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4203,.5715,.3908;-.9473,.88,.4275;1.1577,1.7321,.1891;.8061,-.0879,1.5363;.6837,-.3395,-.7918;.4249,-1.3371,-.68;.3573,.0239,-1.6874;1.6812,3.3226,-2.5998;-2.4481,-.3257,3.0418;.1001,-2.2845,2.4085;-.119,.71,-2.9709;.1964,1.6399,-2.8708;.0249,-2.7317,-.4962;.7382,-3.3592,-.6297;-1.0777,.7595,-2.9974;-.2768,-2.8367,.4523;-2.4967,-.783,2.2005;-2.1154,-.1683,1.5611;.7932,3.1304,-2.292;.8883,2.9189,-1.3536;-.6342,-2.7789,2.0327;-1.397,-2.1688,2.1305; -781.68958972 671.82120933 -1453.51079905 -2422.52734519 969.01654614 -1558.70019580 777.01060608 2.00602178 45.999972552928 45.999972552928 91.999945105856 -49.231038267797 -4.185315116441 -53.416353384238 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7714 -681.7305 -681.6041 -531.3487 -530.9692 -530.9465 -530.8188 -530.5926 -530.3872 -192.3654 -35.7398 -34.4549 -34.4192 -31.7127 -31.1524 -30.8827 -30.6885 -30.5579 -30.1435 -17.8531 -17.7441 -16.9483 -16.7414 -16.7166 -16.5227 -16.1912 -15.9501 -15.3764 -15.1085 -13.7804 -13.3968 -13.1111 -12.9970 -12.7288 -12.6224 -12.3793 -12.3060 -12.0141 -11.8039 -11.5585 -11.3193 -10.8391 -10.7180 -10.5751 -10.3234 -10.1489 2.7171 3.0396 3.6873 3.9617 4.7094 5.5871 6.1868 6.6727 7.3894 7.8833 8.1882 8.4374 8.7903 9.1324 10.0386 10.5648 11.0990 12.9599 14.2568 14.9886 21.6676 22.1575 22.2931 23.3512 23.4099 23.8269 24.4192 24.6633 24.9018 25.4128 25.8823 26.0389 26.6233 26.8777 27.0721 27.7707 28.0238 28.3484 29.6836 29.7462 30.1857 30.9643 31.1349 31.3428 31.5756 31.9994 32.0884 32.4426 32.7787 33.0045 33.3174 33.5743 33.6533 34.1116 34.5396 34.7907 35.0643 35.9669 36.4873 36.9197 37.3287 37.5488 38.3415 40.1508 40.5898 41.2787 41.9772 45.1485 45.7421 46.0908 47.2139 47.3027 47.5861 47.6671 47.7688 47.8605 48.0654 48.0692 48.1246 48.2247 48.5143 48.5418 48.6392 48.8058 48.9729 49.0146 49.3834 49.5427 50.5665 51.5767 52.1763 52.5595 52.9016 53.4652 53.8751 55.9076 56.3638 59.6559 65.9365 66.4476 66.7864 67.3873 67.9943 68.0502 68.9567 69.5233 69.8842 72.9731 73.4178 74.0173 74.3352 75.3434 76.3154 80.0581 82.2894 88.5203 88.9465 89.2641 270.2532 687.7889 688.6523 691.6440 693.6876 695.2806 698.1494 890.3284 891.6746 899.5321 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.736949 -0.397843 -0.381170 -0.375179 -0.810851 0.516296 0.511641 0.433557 0.427469 0.432543 -0.862011 0.466219 -0.875629 0.434695 0.438109 0.475123 -0.848100 0.462233 -0.845932 0.465588 -0.866692 0.462984 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2631 9.3978 9.3812 9.3752 8.8109 0.4837 0.4884 0.5664 0.5725 0.5675 8.8620 0.5338 8.8756 0.5653 0.5619 0.5249 8.8481 0.5378 8.8459 0.5344 8.8667 0.5370 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7369 -0.3978 -0.3812 -0.3752 -0.8109 0.5163 0.5116 0.4336 0.4275 0.4325 -0.8620 0.4662 -0.8756 0.4347 0.4381 0.4751 -0.8481 0.4622 -0.8459 0.4656 -0.8667 0.4630 3.6102 1.0165 1.0337 1.0334 1.8204 0.7558 0.7616 0.7933 0.7981 0.8031 1.6988 0.8060 1.6804 0.7929 0.7898 0.8007 1.6887 0.7970 1.6974 0.7916 1.6899 0.8083 3.6102 1.0165 1.0337 1.0334 1.8204 0.7558 0.7616 0.7933 0.7981 0.8031 1.6988 0.8060 1.6804 0.7929 0.7898 0.8007 1.6887 0.7970 1.6974 0.7916 1.6899 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8971 0.9238 0.9740 0.7263 0.5041 0.5364 0.2448 0.2178 0.7942 0.7991 0.7820 0.6457 0.7885 0.1598 0.7902 0.6049 0.1939 0.7135 0.1412 0.7142 0.6683 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008049967 -781.621034145189 -3.71918 4.14666 0.42748 -6.64049 6.76173 0.12125 -5.56279 5.08399 -0.47881 0.65322 1.66035 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4206,.5722,.3914;-.9469,.8818,.4304;1.1579,1.732,.1864;.8073,-.0856,1.5367;.6834,-.34,-.7901;.4238,-1.3373,-.679;.3572,.0227,-1.6856;1.6812,3.3251,-2.6009;-2.4441,-.3242,3.043;.0977,-2.2855,2.4076;-.1172,.709,-2.9691;.1955,1.6398,-2.8679;.0245,-2.7316,-.4955;.7376,-3.3596,-.6302;-1.0761,.7558,-2.9987;-.2764,-2.8375,.4527;-2.4963,-.7835,2.2026;-2.1154,-.1708,1.5593;.7929,3.1328,-2.2936;.8874,2.9209,-1.3548;-.6362,-2.7803,2.0327;-1.3985,-2.1685,2.1241; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.7801118709 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.031e-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 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4206,.5722,.3914;-.9469,.8818,.4304;1.1579,1.732,.1864;.8073,-.0856,1.5367;.6834,-.34,-.7901;.4238,-1.3373,-.679;.3572,.0227,-1.6856;1.6812,3.3251,-2.6009;-2.4441,-.3242,3.043;.0977,-2.2855,2.4076;-.1172,.709,-2.9691;.1955,1.6398,-2.8679;.0245,-2.7316,-.4955;.7376,-3.3596,-.6302;-1.0761,.7558,-2.9987;-.2764,-2.8375,.4527;-2.4963,-.7835,2.2026;-2.1154,-.1708,1.5593;.7929,3.1328,-2.2936;.8874,2.9209,-1.3548;-.6362,-2.7803,2.0327;-1.3985,-2.1685,2.1241; -781.68959664 671.78011187 -1453.46970851 -2422.43966174 968.96995322 -1558.70004644 777.01044979 2.00602199 45.999974795936 45.999974795936 91.999949591871 -49.230921269394 -4.185323303962 -53.416244573356 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.5592 -11.3237 -10.8405 -10.7192 -10.5785 -10.3219 -10.1532 2.7132 3.0350 3.6818 3.9566 4.7091 5.5837 6.1742 6.6754 7.3904 7.8816 8.1918 8.4318 8.7926 9.1359 10.0384 10.5609 11.1018 12.9616 14.2604 14.9945 21.6664 22.1533 22.2942 23.3508 23.4050 23.8223 24.4207 24.6627 24.8961 25.4098 25.8748 26.0331 26.6212 26.8732 27.0699 27.7706 28.0202 28.3523 29.6817 29.7436 30.1813 30.9629 31.1272 31.3422 31.5758 32.0013 32.0844 32.4339 32.7721 32.9986 33.3267 33.5760 33.6452 34.1068 34.5295 34.7946 35.0591 35.9605 36.4908 36.9224 37.3289 37.5497 38.3361 40.1496 40.5844 41.2816 41.9885 45.1420 45.7568 46.0971 47.2133 47.3008 47.5909 47.6701 47.7660 47.8592 48.0637 48.0732 48.1271 48.2289 48.5074 48.5376 48.6389 48.8051 48.9736 49.0181 49.3827 49.5403 50.5651 51.5826 52.1781 52.5619 52.8935 53.4610 53.8768 55.9187 56.3625 59.6649 65.9208 66.4299 66.8001 67.3836 68.0017 68.0403 68.9508 69.5243 69.8836 72.9597 73.4018 73.9998 74.3427 75.3514 76.3290 80.0858 82.2984 88.5118 88.9529 89.2833 270.2651 687.7811 688.6419 691.6461 693.6994 695.2949 698.1513 890.3326 891.6792 899.5343 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.736268 -0.397950 -0.381026 -0.374687 -0.810639 0.516233 0.511681 0.433585 0.427727 0.432519 -0.862061 0.466252 -0.875698 0.434753 0.438089 0.474921 -0.848154 0.462188 -0.845865 0.465512 -0.866700 0.463052 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2637 9.3980 9.3810 9.3747 8.8106 0.4838 0.4883 0.5664 0.5723 0.5675 8.8621 0.5337 8.8757 0.5652 0.5619 0.5251 8.8482 0.5378 8.8459 0.5345 8.8667 0.5369 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7363 -0.3980 -0.3810 -0.3747 -0.8106 0.5162 0.5117 0.4336 0.4277 0.4325 -0.8621 0.4663 -0.8757 0.4348 0.4381 0.4749 -0.8482 0.4622 -0.8459 0.4655 -0.8667 0.4631 3.6110 1.0164 1.0337 1.0339 1.8205 0.7558 0.7615 0.7933 0.7979 0.8031 1.6986 0.8060 1.6801 0.7929 0.7898 0.8010 1.6888 0.7970 1.6975 0.7916 1.6899 0.8082 3.6110 1.0164 1.0337 1.0339 1.8205 0.7558 0.7615 0.7933 0.7979 0.8031 1.6986 0.8060 1.6801 0.7929 0.7898 0.8010 1.6888 0.7970 1.6975 0.7916 1.6899 0.8082 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8969 0.9240 0.9748 0.7264 0.5042 0.5365 0.2448 0.2177 0.7941 0.7989 0.7821 0.6457 0.7885 0.1599 0.7901 0.6048 0.1943 0.7135 0.1415 0.7143 0.6680 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008049779 -781.621044984134 -3.72354 4.15056 0.42702 -6.65126 6.76971 0.11846 -5.57307 5.08477 -0.48830 0.65940 1.67606 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4213,.5731,.3921;-.9464,.8826,.4318;1.1579,1.7327,.1843;.8083,-.0831,1.5379;.6837,-.3404,-.7882;.4238,-1.3375,-.6776;.3585,.0219,-1.6842;1.6794,3.3272,-2.6025;-2.4414,-.3263,3.0423;.0971,-2.289,2.408;-.116,.7079,-2.9675;.197,1.6387,-2.8677;.0235,-2.7316,-.4965;.7364,-3.3601,-.6307;-1.0748,.7543,-2.9991;-.2786,-2.8378,.4512;-2.4954,-.7836,2.2008;-2.1152,-.1695,1.5582;.7914,3.134,-2.2945;.8868,2.9232,-1.3555;-.6378,-2.7804,2.0309;-1.3995,-2.1686,2.1278; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.7989401041 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.029e-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 0.023 sec Total time needed 0.033 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4213,.5731,.3921;-.9464,.8826,.4318;1.1579,1.7327,.1843;.8083,-.0831,1.5379;.6837,-.3404,-.7882;.4238,-1.3375,-.6776;.3585,.0219,-1.6842;1.6794,3.3272,-2.6025;-2.4414,-.3263,3.0423;.0971,-2.289,2.408;-.116,.7079,-2.9675;.197,1.6387,-2.8677;.0235,-2.7316,-.4965;.7364,-3.3601,-.6307;-1.0748,.7543,-2.9991;-.2786,-2.8378,.4512;-2.4954,-.7836,2.2008;-2.1152,-.1695,1.5582;.7914,3.134,-2.2945;.8868,2.9232,-1.3555;-.6378,-2.7804,2.0309;-1.3995,-2.1686,2.1278; -781.68959264 671.79894010 -1453.48853274 -2422.48572145 968.99718871 -1558.70066989 777.01107725 2.00602117 45.999975012247 45.999975012247 91.999950024493 -49.231051403007 -4.185352230474 -53.416403633480 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7674 -681.7263 -681.6019 -531.3472 -530.9702 -530.9472 -530.8197 -530.6027 -530.3840 -192.3593 -35.7405 -34.4555 -34.4174 -31.7168 -31.1474 -30.8827 -30.6846 -30.5555 -30.1426 -17.8597 -17.7439 -16.9471 -16.7439 -16.7118 -16.5208 -16.1963 -15.9523 -15.3742 -15.1098 -13.7802 -13.3917 -13.1089 -12.9988 -12.7268 -12.6218 -12.3769 -12.3052 -12.0118 -11.8037 -11.5556 -11.3204 -10.8373 -10.7171 -10.5765 -10.3234 -10.1492 2.7151 3.0355 3.6825 3.9578 4.7071 5.5864 6.1771 6.6792 7.3933 7.8822 8.1923 8.4353 8.7938 9.1405 10.0443 10.5641 11.1083 12.9622 14.2653 15.0003 21.6699 22.1509 22.2968 23.3529 23.4048 23.8241 24.4224 24.6645 24.8957 25.4133 25.8686 26.0333 26.6236 26.8705 27.0690 27.7727 28.0209 28.3512 29.6843 29.7441 30.1838 30.9676 31.1314 31.3436 31.5756 32.0026 32.0858 32.4384 32.7739 33.0031 33.3319 33.5802 33.6463 34.1080 34.5325 34.7964 35.0600 35.9658 36.4896 36.9204 37.3339 37.5532 38.3140 40.1533 40.5813 41.2867 41.9982 45.1496 45.7681 46.0983 47.2173 47.3038 47.5920 47.6723 47.7692 47.8626 48.0686 48.0740 48.1286 48.2279 48.5095 48.5405 48.6426 48.8069 48.9787 49.0210 49.3826 49.5421 50.5567 51.5854 52.1827 52.5665 52.8913 53.4634 53.8730 55.9275 56.3676 59.6728 65.9155 66.4347 66.8122 67.3898 67.9974 68.0496 68.9518 69.5311 69.8852 72.9549 73.3884 73.9989 74.3628 75.3667 76.3415 80.1106 82.3048 88.5123 88.9533 89.3011 270.2769 687.7819 688.6419 691.6490 693.6960 695.2922 698.1550 890.3394 891.6843 899.5406 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.736005 -0.398050 -0.381010 -0.374411 -0.810607 0.516207 0.511799 0.433498 0.427617 0.432409 -0.862151 0.466242 -0.875662 0.434694 0.438139 0.475114 -0.848096 0.462334 -0.845768 0.465465 -0.866856 0.463087 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2640 9.3981 9.3810 9.3744 8.8106 0.4838 0.4882 0.5665 0.5724 0.5676 8.8622 0.5338 8.8757 0.5653 0.5619 0.5249 8.8481 0.5377 8.8458 0.5345 8.8669 0.5369 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 0.7360 -0.3981 -0.3810 -0.3744 -0.8106 0.5162 0.5118 0.4335 0.4276 0.4324 -0.8622 0.4662 -0.8757 0.4347 0.4381 0.4751 -0.8481 0.4623 -0.8458 0.4655 -0.8669 0.4631 3.6113 1.0163 1.0337 1.0342 1.8205 0.7559 0.7614 0.7933 0.7980 0.8031 1.6984 0.8060 1.6802 0.7929 0.7898 0.8007 1.6890 0.7970 1.6975 0.7916 1.6895 0.8082 3.6113 1.0163 1.0337 1.0342 1.8205 0.7559 0.7614 0.7933 0.7980 0.8031 1.6984 0.8060 1.6802 0.7929 0.7898 0.8007 1.6890 0.7970 1.6975 0.7916 1.6895 0.8082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8966 0.9240 0.9754 0.7264 0.5041 0.5365 0.2449 0.2175 0.7942 0.7989 0.7823 0.6457 0.7885 0.1598 0.7902 0.6049 0.1940 0.7132 0.1419 0.7144 0.6677 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.008048657 -781.621049249986 -3.72608 4.15469 0.42861 -6.66284 6.77708 0.11424 -5.57273 5.08875 -0.48398 0.65650 1.66868 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4213,.5731,.3921;-.9464,.8826,.4318;1.1579,1.7327,.1843;.8083,-.0831,1.5379;.6837,-.3404,-.7882;.4238,-1.3375,-.6776;.3585,.0219,-1.6842;1.6794,3.3272,-2.6025;-2.4414,-.3263,3.0423;.0971,-2.289,2.408;-.116,.7079,-2.9675;.197,1.6387,-2.8677;.0235,-2.7316,-.4965;.7364,-3.3601,-.6307;-1.0748,.7543,-2.9991;-.2786,-2.8378,.4512;-2.4954,-.7836,2.2008;-2.1152,-.1695,1.5582;.7914,3.134,-2.2945;.8868,2.9232,-1.3555;-.6378,-2.7804,2.0309;-1.3995,-2.1686,2.1278; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 671.7989401041 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.029e-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 0.016 sec Total time needed 0.026 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4213,.5731,.3921;-.9464,.8826,.4318;1.1579,1.7327,.1843;.8083,-.0831,1.5379;.6837,-.3404,-.7882;.4238,-1.3375,-.6776;.3585,.0219,-1.6842;1.6794,3.3272,-2.6025;-2.4414,-.3263,3.0423;.0971,-2.289,2.408;-.116,.7079,-2.9675;.197,1.6387,-2.8677;.0235,-2.7316,-.4965;.7364,-3.3601,-.6307;-1.0748,.7543,-2.9991;-.2786,-2.8378,.4512;-2.4954,-.7836,2.2008;-2.1152,-.1695,1.5582;.7914,3.134,-2.2945;.8868,2.9232,-1.3555;-.6378,-2.7804,2.0309;-1.3995,-2.1686,2.1278; -781.68958995 671.79894010 -1453.48853005 -2422.48540676 968.99687671 -1558.70049359 777.01090365 2.00602139 45.999975011670 45.999975011670 91.999950023339 -49.231046278889 -4.185351861686 -53.416398140575 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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