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:.5614,.5432,.4123;-.6784,.9905,.8861;1.3771,1.6391,.1508;1.1353,-.3397,1.2989;.3631,-.1969,-.8919;.0267,-1.1793,-.8454;-.0923,.3271,-1.6349;2.0382,2.9603,-2.77;-.4087,-.9465,3.3164;-1.5984,-2.2334,2.0426;-.6682,1.2663,-2.7053;-1.5032,1.6432,-2.4169;-.4293,-2.5518,-.797;-.9603,-2.7309,.0308;-.0209,2.0112,-2.7056;.3165,-3.1559,-.7714;-1.3194,-.8702,3.019;-1.2921,-.1215,2.4091;1.2174,3.1218,-2.2999;1.385,2.8465,-1.3883;-1.7356,-2.9783,1.4101;-2.6843,-3.0946,1.3368; 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 666.5273256462 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 2.064e-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 0.013 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 4 163.80260959999998 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:.5614,.5432,.4123;-.6784,.9905,.8861;1.3771,1.6391,.1508;1.1353,-.3397,1.2989;.3631,-.1969,-.8919;.0267,-1.1793,-.8454;-.0923,.3271,-1.6349;2.0382,2.9603,-2.77;-.4087,-.9465,3.3164;-1.5984,-2.2334,2.0426;-.6682,1.2663,-2.7053;-1.5032,1.6432,-2.4169;-.4293,-2.5518,-.797;-.9603,-2.7309,.0308;-.0209,2.0112,-2.7056;.3165,-3.1559,-.7714;-1.3194,-.8702,3.019;-1.2921,-.1215,2.4091;1.2174,3.1218,-2.2999;1.385,2.8465,-1.3883;-1.7356,-2.9783,1.4101;-2.6843,-3.0946,1.3368; -781.69016106 666.52732565 -1448.21748671 -2412.10322201 963.88573530 -1558.71161398 777.02145292 2.00600847 45.999992954045 45.999992954045 91.999985908090 -49.234460771677 -4.186209987909 -53.420670759586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6376 -681.6145 -681.4427 -531.2449 -530.9237 -530.8986 -530.8109 -530.6300 -530.4833 -192.2307 -35.6124 -34.3457 -34.2638 -31.6412 -31.1101 -30.8978 -30.6924 -30.5205 -30.1908 -17.7892 -17.6907 -16.9001 -16.7889 -16.6884 -16.4585 -16.3600 -15.9111 -15.2331 -14.9789 -13.8372 -13.3733 -13.1603 -12.9649 -12.6378 -12.4828 -12.3110 -12.1550 -11.8510 -11.6950 -11.4470 -11.2286 -10.7997 -10.6679 -10.5136 -10.4241 -10.2901 2.7861 3.0666 3.8699 3.9808 4.3931 5.7171 6.1072 6.6544 7.6764 7.8178 8.1183 8.4343 8.8877 9.3717 10.1268 10.6550 11.3622 12.9831 14.1607 15.2183 21.8252 22.3272 22.3392 22.8645 23.3547 23.7417 23.8288 24.6768 24.9331 25.6467 25.6936 25.9041 26.3548 26.8859 27.3126 27.8422 28.0331 28.5237 29.7629 29.9478 30.4918 31.0014 31.1521 31.7036 31.8855 32.0714 32.3285 32.4189 32.7386 33.0751 33.3545 33.5214 33.6632 33.8798 34.2624 34.9107 35.0930 35.7509 36.4740 37.1928 37.3047 37.5168 38.2143 40.3142 40.5348 41.0453 42.1941 45.2873 45.8622 46.1272 47.0931 47.4358 47.4629 47.7209 47.8038 47.8424 48.0489 48.0944 48.2113 48.2635 48.5081 48.6077 48.6906 48.8887 49.0761 49.1823 49.2094 49.6527 49.9829 51.6032 52.2350 52.7787 52.8216 53.1529 53.7784 55.5447 56.6299 59.9459 66.0710 66.2799 66.8276 67.3367 67.9417 68.8762 69.1443 69.3773 69.9495 72.9626 73.1147 73.8998 74.8325 76.0513 77.0033 80.3826 82.1897 88.3586 88.9836 89.4810 270.3929 687.5728 688.4878 691.9720 693.7755 695.7325 698.2572 890.5007 891.5492 899.5115 -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 0.728799 -0.397107 -0.381842 -0.376967 -0.813397 0.523378 0.510192 0.433323 0.441319 0.464214 -0.860605 0.436986 -0.877978 0.479023 0.465405 0.437723 -0.846865 0.465160 -0.846068 0.464050 -0.876565 0.427823 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 4.2712 9.3971 9.3818 9.3770 8.8134 0.4766 0.4898 0.5667 0.5587 0.5358 8.8606 0.5630 8.8780 0.5210 0.5346 0.5623 8.8469 0.5348 8.8461 0.5360 8.8766 0.5722 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 0.7288 -0.3971 -0.3818 -0.3770 -0.8134 0.5234 0.5102 0.4333 0.4413 0.4642 -0.8606 0.4370 -0.8780 0.4790 0.4654 0.4377 -0.8469 0.4652 -0.8461 0.4640 -0.8766 0.4278 3.6247 1.0160 1.0330 1.0288 1.8157 0.7467 0.7633 0.7935 0.7917 0.8099 1.6996 0.7908 1.6808 0.7967 0.8065 0.7899 1.7099 0.7927 1.6967 0.7935 1.6622 0.7979 3.6247 1.0160 1.0330 1.0288 1.8157 0.7467 0.7633 0.7935 0.7917 0.8099 1.6996 0.7908 1.6808 0.7967 0.8065 0.7899 1.7099 0.7927 1.6967 0.7935 1.6622 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9057 0.9237 0.9774 0.7268 0.4974 0.5391 0.2418 0.2158 0.7944 0.7819 0.1659 0.6436 0.7894 0.6481 0.6055 0.7883 0.1886 0.1582 0.7183 0.7158 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007863432 -781.622028301274 -6.43381 6.16935 -0.26446 -6.47049 6.02641 -0.44408 -6.10347 5.35548 -0.74799 0.90919 2.31099 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:.5598,.5431,.4103;-.6804,.9911,.8839;1.3764,1.6395,.1494;1.1333,-.339,1.2974;.3618,-.1963,-.8939;.0259,-1.1785,-.8468;-.0952,.3288,-1.6355;2.0412,2.9564,-2.7681;-.4079,-.9471,3.3158;-1.5987,-2.234,2.0433;-.6687,1.2689,-2.7051;-1.5037,1.6483,-2.4209;-.4293,-2.5528,-.7963;-.9607,-2.7311,.0314;-.02,2.0124,-2.7057;.3174,-3.1556,-.7685;-1.3192,-.8708,3.0206;-1.2924,-.1224,2.4101;1.2207,3.1223,-2.2996;1.3858,2.8468,-1.3876;-1.7341,-2.9795,1.4114;-2.6822,-3.1004,1.3404; 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 666.4686625160 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 2.067e-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 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.5598,.5431,.4103;-.6804,.9911,.8839;1.3764,1.6395,.1494;1.1333,-.339,1.2974;.3618,-.1963,-.8939;.0259,-1.1785,-.8468;-.0952,.3288,-1.6355;2.0412,2.9564,-2.7681;-.4079,-.9471,3.3158;-1.5987,-2.234,2.0433;-.6687,1.2689,-2.7051;-1.5037,1.6483,-2.4209;-.4293,-2.5528,-.7963;-.9607,-2.7311,.0314;-.02,2.0124,-2.7057;.3174,-3.1556,-.7685;-1.3192,-.8708,3.0206;-1.2924,-.1224,2.4101;1.2207,3.1223,-2.2996;1.3858,2.8468,-1.3876;-1.7341,-2.9795,1.4114;-2.6822,-3.1004,1.3404; -781.69014926 666.46866252 -1448.15881177 -2411.98330283 963.82449106 -1558.71136960 777.02122035 2.00600875 45.999994765180 45.999994765180 91.999989530359 -49.234493957937 -4.186177496645 -53.420671454583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6348 -681.6128 -681.4473 -531.2496 -530.9169 -530.9031 -530.8091 -530.6314 -530.4823 -192.2334 -35.6094 -34.3421 -34.2637 -31.6457 -31.1103 -30.8986 -30.6938 -30.5245 -30.1925 -17.7927 -17.6951 -16.9001 -16.7873 -16.6904 -16.4609 -16.3571 -15.9096 -15.2308 -14.9782 -13.8384 -13.3724 -13.1586 -12.9654 -12.6378 -12.4847 -12.3113 -12.1531 -11.8527 -11.6955 -11.4469 -11.2313 -10.8022 -10.6656 -10.5158 -10.4241 -10.2922 2.7878 3.0679 3.8707 3.9832 4.3936 5.7194 6.1045 6.6526 7.6755 7.8176 8.1140 8.4326 8.8849 9.3688 10.1252 10.6492 11.3641 12.9766 14.1473 15.2182 21.8175 22.3281 22.3422 22.8640 23.3589 23.7426 23.8271 24.6797 24.9372 25.6465 25.6949 25.9076 26.3579 26.8906 27.3129 27.8436 28.0335 28.5205 29.7545 29.9509 30.4886 31.0023 31.1514 31.7054 31.8773 32.0718 32.3259 32.4226 32.7360 33.0739 33.3592 33.5190 33.6670 33.8719 34.2665 34.9112 35.0939 35.7471 36.4718 37.1935 37.3065 37.5112 38.2174 40.3190 40.5344 41.0425 42.1805 45.2786 45.8538 46.1242 47.0898 47.4343 47.4615 47.7208 47.8033 47.8424 48.0497 48.0943 48.2116 48.2612 48.5068 48.6056 48.6866 48.8866 49.0689 49.1804 49.2066 49.6477 49.9809 51.6048 52.2365 52.7859 52.8121 53.1553 53.7759 55.5416 56.6275 59.9548 66.0816 66.2682 66.8274 67.3212 67.9481 68.8783 69.1506 69.3655 69.9474 72.9741 73.1021 73.8843 74.8262 76.0423 77.0076 80.3489 82.1953 88.3370 88.9829 89.4671 270.3816 687.5709 688.4881 691.9687 693.7671 695.7300 698.2507 890.4901 891.5422 899.5009 -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 0.728966 -0.397480 -0.382461 -0.376603 -0.813041 0.523358 0.510486 0.433248 0.441306 0.464144 -0.860660 0.437147 -0.877964 0.479012 0.465355 0.437656 -0.846709 0.465064 -0.846100 0.464033 -0.876625 0.427869 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 4.2710 9.3975 9.3825 9.3766 8.8130 0.4766 0.4895 0.5668 0.5587 0.5359 8.8607 0.5629 8.8780 0.5210 0.5346 0.5623 8.8467 0.5349 8.8461 0.5360 8.8766 0.5721 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 0.7290 -0.3975 -0.3825 -0.3766 -0.8130 0.5234 0.5105 0.4332 0.4413 0.4641 -0.8607 0.4371 -0.8780 0.4790 0.4654 0.4377 -0.8467 0.4651 -0.8461 0.4640 -0.8766 0.4279 3.6246 1.0155 1.0322 1.0293 1.8163 0.7468 0.7629 0.7935 0.7917 0.8100 1.6995 0.7906 1.6808 0.7967 0.8066 0.7899 1.7100 0.7927 1.6967 0.7936 1.6621 0.7979 3.6246 1.0155 1.0322 1.0293 1.8163 0.7468 0.7629 0.7935 0.7917 0.8100 1.6995 0.7906 1.6808 0.7967 0.8066 0.7899 1.7100 0.7927 1.6967 0.7936 1.6621 0.7979 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9054 0.9227 0.9779 0.7274 0.4977 0.5388 0.2415 0.2158 0.7944 0.7819 0.1659 0.6437 0.7892 0.6481 0.6057 0.7883 0.1884 0.1582 0.7186 0.7157 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007862380 -781.622027106905 -6.42265 6.15557 -0.26708 -6.47622 6.02680 -0.44943 -6.08924 5.34166 -0.74759 0.91225 2.31876 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:.5553,.5435,.4066;-.6854,.9919,.8797;1.3731,1.6405,.1467;1.1282,-.3384,1.2937;.3578,-.1943,-.8979;.0229,-1.1761,-.8499;-.1008,.3325,-1.638;2.0493,2.9483,-2.7646;-.4067,-.9468,3.3152;-1.5958,-2.2384,2.0469;-.6691,1.2753,-2.7058;-1.5046,1.6578,-2.4276;-.4294,-2.554,-.7946;-.9602,-2.7333,.033;-.0185,2.0168,-2.7059;.3194,-3.1541,-.765;-1.3189,-.8721,3.022;-1.2945,-.1226,2.4128;1.2283,3.1215,-2.2992;1.3889,2.8465,-1.386;-1.7308,-2.9838,1.4149;-2.6785,-3.1106,1.349; 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 666.4052554028 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 2.073e-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 0.019 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 4 163.80260959999998 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:.5553,.5435,.4066;-.6854,.9919,.8797;1.3731,1.6405,.1467;1.1282,-.3384,1.2937;.3578,-.1943,-.8979;.0229,-1.1761,-.8499;-.1008,.3325,-1.638;2.0493,2.9483,-2.7646;-.4067,-.9468,3.3152;-1.5958,-2.2384,2.0469;-.6691,1.2753,-2.7058;-1.5046,1.6578,-2.4276;-.4294,-2.554,-.7946;-.9602,-2.7333,.033;-.0185,2.0168,-2.7059;.3194,-3.1541,-.765;-1.3189,-.8721,3.022;-1.2945,-.1226,2.4128;1.2283,3.1215,-2.2992;1.3889,2.8465,-1.386;-1.7308,-2.9838,1.4149;-2.6785,-3.1106,1.349; -781.69015831 666.40525540 -1448.09541371 -2411.86109311 963.76567939 -1558.70931718 777.01915887 2.00601143 45.999999374354 45.999999374354 91.999998748709 -49.234267188148 -4.186119647260 -53.420386835409 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 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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 0.0000 0.0000 -681.6312 -681.6079 -681.4518 -531.2562 -530.9106 -530.9086 -530.8017 -530.6329 -530.4785 -192.2345 -35.6054 -34.3381 -34.2621 -31.6496 -31.1064 -30.8951 -30.6923 -30.5266 -30.1897 -17.7974 -17.7002 -16.8976 -16.7777 -16.6895 -16.4611 -16.3525 -15.9058 -15.2271 -14.9769 -13.8374 -13.3699 -13.1545 -12.9647 -12.6373 -12.4856 -12.3108 -12.1495 -11.8529 -11.6927 -11.4456 -11.2324 -10.8044 -10.6598 -10.5159 -10.4234 -10.2902 2.7903 3.0699 3.8720 3.9829 4.3936 5.7238 6.1016 6.6517 7.6755 7.8181 8.1101 8.4291 8.8827 9.3658 10.1226 10.6416 11.3692 12.9716 14.1292 15.2198 21.8046 22.3288 22.3455 22.8678 23.3642 23.7474 23.8248 24.6764 24.9436 25.6451 25.6958 25.9113 26.3603 26.8971 27.3132 27.8444 28.0308 28.5175 29.7425 29.9596 30.4865 31.0051 31.1506 31.7103 31.8637 32.0725 32.3236 32.4299 32.7352 33.0730 33.3709 33.5110 33.6784 33.8605 34.2752 34.9138 35.0977 35.7420 36.4704 37.1962 37.3127 37.5057 38.2192 40.3200 40.5316 41.0386 42.1598 45.2740 45.8421 46.1202 47.0861 47.4328 47.4597 47.7230 47.8068 47.8444 48.0548 48.0960 48.2177 48.2607 48.5082 48.6112 48.6821 48.8884 49.0646 49.1792 49.2026 49.6407 49.9765 51.6127 52.2343 52.7951 52.8084 53.1638 53.7725 55.5362 56.6270 59.9691 66.0918 66.2466 66.8331 67.3084 67.9568 68.8737 69.1469 69.3483 69.9458 72.9792 73.0858 73.8614 74.8206 76.0324 77.0058 80.2952 82.2063 88.3154 88.9824 89.4513 270.3746 687.5631 688.4850 691.9585 693.7524 695.7153 698.2393 890.4817 891.5333 899.4918 -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 0.728932 -0.397806 -0.383237 -0.376155 -0.812504 0.523378 0.510905 0.433130 0.441260 0.464161 -0.860767 0.437332 -0.877971 0.479001 0.465433 0.437476 -0.846477 0.464927 -0.846235 0.464078 -0.876777 0.427917 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 4.2711 9.3978 9.3832 9.3762 8.8125 0.4766 0.4891 0.5669 0.5587 0.5358 8.8608 0.5627 8.8780 0.5210 0.5346 0.5625 8.8465 0.5351 8.8462 0.5359 8.8768 0.5721 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 0.7289 -0.3978 -0.3832 -0.3762 -0.8125 0.5234 0.5109 0.4331 0.4413 0.4642 -0.8608 0.4373 -0.8780 0.4790 0.4654 0.4375 -0.8465 0.4649 -0.8462 0.4641 -0.8768 0.4279 3.6247 1.0149 1.0313 1.0300 1.8172 0.7469 0.7623 0.7936 0.7917 0.8099 1.6994 0.7905 1.6808 0.7967 0.8066 0.7900 1.7101 0.7927 1.6966 0.7937 1.6618 0.7979 3.6247 1.0149 1.0313 1.0300 1.8172 0.7469 0.7623 0.7936 0.7917 0.8099 1.6994 0.7905 1.6808 0.7967 0.8066 0.7900 1.7101 0.7927 1.6966 0.7937 1.6618 0.7979 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9055 0.9212 0.9785 0.7281 0.4985 0.5382 0.2408 0.2158 0.7946 0.7820 0.1655 0.6440 0.7891 0.6481 0.6062 0.7885 0.1880 0.1582 0.7192 0.7153 0.7971 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007860252 -781.622029583052 -6.38805 6.11969 -0.26836 -6.48456 6.03136 -0.45320 -6.05665 5.31497 -0.74167 0.90967 2.31219 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:.5553,.5435,.4066;-.6854,.9919,.8797;1.3731,1.6405,.1467;1.1282,-.3384,1.2937;.3578,-.1943,-.8979;.0229,-1.1761,-.8499;-.1008,.3325,-1.638;2.0493,2.9483,-2.7646;-.4067,-.9468,3.3152;-1.5958,-2.2384,2.0469;-.6691,1.2753,-2.7058;-1.5046,1.6578,-2.4276;-.4294,-2.554,-.7946;-.9602,-2.7333,.033;-.0185,2.0168,-2.7059;.3194,-3.1541,-.765;-1.3189,-.8721,3.022;-1.2945,-.1226,2.4128;1.2283,3.1215,-2.2992;1.3889,2.8465,-1.386;-1.7308,-2.9838,1.4149;-2.6785,-3.1106,1.349; 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 666.4052554028 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 2.073e-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 0.023 sec Total time needed 0.032 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:.5553,.5435,.4066;-.6854,.9919,.8797;1.3731,1.6405,.1467;1.1282,-.3384,1.2937;.3578,-.1943,-.8979;.0229,-1.1761,-.8499;-.1008,.3325,-1.638;2.0493,2.9483,-2.7646;-.4067,-.9468,3.3152;-1.5958,-2.2384,2.0469;-.6691,1.2753,-2.7058;-1.5046,1.6578,-2.4276;-.4294,-2.554,-.7946;-.9602,-2.7333,.033;-.0185,2.0168,-2.7059;.3194,-3.1541,-.765;-1.3189,-.8721,3.022;-1.2945,-.1226,2.4128;1.2283,3.1215,-2.2992;1.3889,2.8465,-1.386;-1.7308,-2.9838,1.4149;-2.6785,-3.1106,1.349; -781.69016158 666.40525540 -1448.09541698 -2411.86134176 963.76592478 -1558.70951102 777.01934944 2.00601119 45.999999375642 45.999999375642 91.999998751285 -49.234273336454 -4.186119897472 -53.420393233926 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 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