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:1.4598,.1484,.1747;2.7241,-.3377,.3851;.631,-.1862,1.2832;1.4168,1.5114,-.0407;.9016,-.5332,-1.0576;1.0205,-1.5158,-1.0015;-.1062,-.2742,-1.3627;-.4504,2.8053,-.6872;-2.8426,-.2133,.8195;-1.8401,1.3041,2.6282;-1.3561,.0981,-1.7105;-2.0393,-.3344,-1.1482;1.4197,-3.0736,-.4739;.9365,-3.2097,.3467;-1.4289,1.0623,-1.5125;2.3346,-2.9392,-.2081;-3.1562,-.7924,.1044;-4.0507,-.5102,-.096;-1.3909,2.6072,-.7062;-1.5979,2.3245,.1966;-1.7517,1.0315,1.7118;-.8705,.6214,1.634; 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 682.8008331812 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 1.836e-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:1.4598,.1484,.1747;2.7241,-.3377,.3851;.631,-.1862,1.2832;1.4168,1.5114,-.0407;.9016,-.5332,-1.0576;1.0205,-1.5158,-1.0015;-.1062,-.2742,-1.3627;-.4504,2.8053,-.6872;-2.8426,-.2133,.8195;-1.8401,1.3041,2.6282;-1.3561,.0981,-1.7105;-2.0393,-.3344,-1.1482;1.4197,-3.0736,-.4739;.9365,-3.2097,.3467;-1.4289,1.0623,-1.5125;2.3346,-2.9392,-.2081;-3.1562,-.7924,.1044;-4.0507,-.5102,-.096;-1.3909,2.6072,-.7062;-1.5979,2.3245,.1966;-1.7517,1.0315,1.7118;-.8705,.6214,1.634; -781.68809519 682.80083318 -1464.48892837 -2444.37915406 979.89022569 -1558.68261815 776.99452296 2.00604068 46.000034704978 46.000034704978 92.000069409956 -49.227150780857 -4.185103782553 -53.412254563410 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 -681.8754 -681.4754 -681.3574 -531.4810 -531.3127 -531.1953 -530.7977 -530.5671 -530.5024 -192.2140 -35.6091 -34.3600 -34.2450 -31.6958 -31.3357 -31.2611 -30.8203 -30.6027 -30.1798 -17.7144 -17.5851 -17.2675 -17.1884 -16.7415 -16.4030 -16.3148 -15.8781 -15.2623 -14.9324 -13.6873 -13.5622 -13.2549 -13.0359 -12.7464 -12.6801 -12.4099 -12.2561 -11.9274 -11.7183 -11.4729 -11.3990 -11.0834 -10.9836 -10.5338 -10.4413 -10.1584 2.2941 2.7247 3.7131 4.1092 4.9425 5.7409 6.1680 6.5681 7.2405 7.3365 7.7006 8.3643 8.6798 8.9339 10.0344 10.6202 11.3401 12.6449 14.5003 15.0275 21.2478 22.0155 22.5698 22.8302 23.2941 23.6407 24.1773 24.8594 25.2140 25.4292 25.8452 26.0614 26.4374 26.8660 27.0066 27.9494 28.5809 28.8223 29.4733 29.5110 30.0116 30.5003 30.7318 30.9386 31.1367 31.6765 32.0567 32.5471 32.8432 33.2611 33.4019 33.6074 34.0087 34.4788 34.8916 35.2239 35.3950 36.3751 36.6533 37.0752 37.5386 37.7760 37.9832 39.2646 40.2611 41.2691 41.6968 45.1249 45.9392 46.1255 46.9547 47.2086 47.2673 47.3771 47.5961 47.6330 47.7761 47.9268 48.0142 48.1835 48.2989 48.3712 48.6341 48.7311 48.8110 48.9896 49.2422 50.0844 51.2929 51.5840 52.1870 52.6742 53.0547 53.8350 54.3673 56.3739 56.7081 59.7174 64.1488 65.8963 66.5210 66.7979 67.8767 68.6448 69.0620 69.6122 70.5817 72.0183 72.5837 72.9246 73.7166 74.9057 75.2185 80.6280 82.7169 88.1379 88.8829 89.6798 270.3013 687.4653 688.2303 691.1563 691.8029 695.2988 698.2967 890.2079 892.0263 899.6512 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 0.731746 -0.362936 -0.417643 -0.377231 -0.800341 0.501353 0.521730 0.444237 0.450301 0.438869 -0.907878 0.462029 -0.811219 0.444410 0.462332 0.452331 -0.851953 0.427778 -0.851966 0.441474 -0.877158 0.479736 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 4.2683 9.3629 9.4176 9.3772 8.8003 0.4986 0.4783 0.5558 0.5497 0.5611 8.9079 0.5380 8.8112 0.5556 0.5377 0.5477 8.8520 0.5722 8.8520 0.5585 8.8772 0.5203 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 0.7317 -0.3629 -0.4176 -0.3772 -0.8003 0.5014 0.5217 0.4442 0.4503 0.4389 -0.9079 0.4620 -0.8112 0.4444 0.4623 0.4523 -0.8520 0.4278 -0.8520 0.4415 -0.8772 0.4797 3.6165 1.0473 0.9928 1.0339 1.8361 0.7657 0.7415 0.7967 0.8124 0.7906 1.6682 0.8129 1.7415 0.7844 0.8134 0.7819 1.6823 0.7981 1.6971 0.8168 1.6831 0.7864 3.6165 1.0473 0.9928 1.0339 1.8361 0.7657 0.7415 0.7967 0.8124 0.7906 1.6682 0.8129 1.7415 0.7844 0.8134 0.7819 1.6823 0.7981 1.6971 0.8168 1.6831 0.7864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0034 0.8333 0.9658 0.7266 0.1157 0.6125 0.4414 0.1498 0.2935 0.7687 0.7024 0.1083 0.7890 0.6552 0.6494 0.1553 0.7824 0.7706 0.1620 0.7981 0.7278 0.6627 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008515493 -781.618751496697 -16.31037 14.90367 -1.40669 -2.25622 1.63468 -0.62154 -1.96348 3.39976 1.43628 2.10428 5.34867 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:1.4578,.1499,.1728;2.7238,-.3335,.3841;.6308,-.1842,1.2826;1.4129,1.5111,-.0435;.8977,-.5355,-1.0553;1.0187,-1.5176,-.9981;-.1094,-.2757,-1.3646;-.4471,2.7985,-.6822;-2.8389,-.2128,.8204;-1.8416,1.304,2.6311;-1.357,.0995,-1.7199;-2.0399,-.3325,-1.1571;1.421,-3.0768,-.4732;.9397,-3.2127,.3477;-1.4281,1.0632,-1.5171;2.3349,-2.9358,-.2069;-3.1533,-.7906,.1047;-4.0476,-.5071,-.0941;-1.3893,2.6063,-.7041;-1.5982,2.3236,.1981;-1.7526,1.0315,1.7157;-.8714,.6216,1.6378; 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 682.7718800772 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 1.839e-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 4 163.80260959999998 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:1.4578,.1499,.1728;2.7238,-.3335,.3841;.6308,-.1842,1.2826;1.4129,1.5111,-.0435;.8977,-.5355,-1.0553;1.0187,-1.5176,-.9981;-.1094,-.2757,-1.3646;-.4471,2.7985,-.6822;-2.8389,-.2128,.8204;-1.8416,1.304,2.6311;-1.357,.0995,-1.7199;-2.0399,-.3325,-1.1571;1.421,-3.0768,-.4732;.9397,-3.2127,.3477;-1.4281,1.0632,-1.5171;2.3349,-2.9358,-.2069;-3.1533,-.7906,.1047;-4.0476,-.5071,-.0941;-1.3893,2.6063,-.7041;-1.5982,2.3236,.1981;-1.7526,1.0315,1.7157;-.8714,.6216,1.6378; -781.68815473 682.77188008 -1464.46003481 -2444.30546936 979.84543455 -1558.68587611 776.99772137 2.00603661 46.000026276534 46.000026276534 92.000052553068 -49.227447216984 -4.185090901708 -53.412538118692 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 -681.8714 -681.4880 -681.3572 -531.4840 -531.3092 -531.2039 -530.7922 -530.5867 -530.5060 -192.2128 -35.6162 -34.3657 -34.2495 -31.7035 -31.3416 -31.2689 -30.8192 -30.6053 -30.1902 -17.7226 -17.5964 -17.2755 -17.1881 -16.7355 -16.4060 -16.3059 -15.8815 -15.2724 -14.9376 -13.6884 -13.5609 -13.2634 -13.0441 -12.7520 -12.6838 -12.4164 -12.2598 -11.9398 -11.7236 -11.4757 -11.4007 -11.0850 -10.9887 -10.5328 -10.4516 -10.1647 2.2946 2.7248 3.7169 4.1102 4.9427 5.7339 6.1674 6.5617 7.2397 7.3375 7.7043 8.3645 8.6712 8.9095 10.0269 10.6101 11.3499 12.6412 14.4977 15.0362 21.2344 22.0211 22.5589 22.8322 23.2893 23.6548 24.1763 24.8575 25.2140 25.4363 25.8466 26.0712 26.4425 26.8678 27.0166 27.9514 28.5864 28.8239 29.4651 29.5132 30.0052 30.4934 30.7141 30.9233 31.1309 31.6734 32.0359 32.5433 32.8355 33.2522 33.4103 33.5943 34.0014 34.4702 34.8885 35.2200 35.3966 36.3806 36.6562 37.0802 37.5364 37.7768 37.9866 39.3035 40.2700 41.2746 41.7042 45.1354 45.9690 46.1449 46.9484 47.1975 47.2660 47.3750 47.5946 47.6274 47.7725 47.9216 48.0080 48.1832 48.2980 48.3686 48.6328 48.7264 48.8120 48.9945 49.2359 50.0617 51.2821 51.5809 52.1836 52.6674 53.0529 53.8120 54.3732 56.3734 56.6999 59.7539 64.1521 65.8864 66.5136 66.8162 67.8904 68.6364 69.0830 69.5931 70.5415 72.0239 72.5978 72.9170 73.7150 74.8974 75.1499 80.5945 82.7120 88.1411 88.8972 89.6770 270.3263 687.4708 688.2299 691.1511 691.8061 695.2696 698.2741 890.2126 892.0283 899.6539 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 0.730903 -0.363685 -0.417574 -0.375934 -0.800122 0.501384 0.521534 0.444289 0.450248 0.438971 -0.906797 0.461793 -0.811054 0.444336 0.462190 0.452250 -0.852157 0.427607 -0.852013 0.441306 -0.877111 0.479636 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 4.2691 9.3637 9.4176 9.3759 8.8001 0.4986 0.4785 0.5557 0.5498 0.5610 8.9068 0.5382 8.8111 0.5557 0.5378 0.5478 8.8522 0.5724 8.8520 0.5587 8.8771 0.5204 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 0.7309 -0.3637 -0.4176 -0.3759 -0.8001 0.5014 0.5215 0.4443 0.4502 0.4390 -0.9068 0.4618 -0.8111 0.4443 0.4622 0.4522 -0.8522 0.4276 -0.8520 0.4413 -0.8771 0.4796 3.6176 1.0463 0.9926 1.0357 1.8361 0.7658 0.7417 0.7969 0.8125 0.7905 1.6699 0.8130 1.7418 0.7844 0.8135 0.7819 1.6819 0.7982 1.6972 0.8169 1.6831 0.7864 3.6176 1.0463 0.9926 1.0357 1.8361 0.7658 0.7417 0.7969 0.8125 0.7905 1.6699 0.8130 1.7418 0.7844 0.8135 0.7819 1.6819 0.7982 1.6972 0.8169 1.6831 0.7864 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0023 0.8335 0.9669 0.7275 0.1156 0.6122 0.4407 0.1501 0.2944 0.7682 0.7023 0.1085 0.7889 0.6560 0.6496 0.1547 0.7825 0.7707 0.1620 0.7983 0.7282 0.6628 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008514036 -781.618794752001 -16.29475 14.89163 -1.40312 -2.26986 1.64910 -0.62076 -1.94765 3.38678 1.43913 2.10361 5.34696 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:1.4513,.1516,.1692;2.7204,-.3285,.3792;.6296,-.1801,1.2837;1.4051,1.5098,-.0511;.8888,-.54,-1.0516;1.0108,-1.5217,-.9927;-.1138,-.2748,-1.3755;-.4397,2.7841,-.6694;-2.8299,-.2101,.8203;-1.8469,1.3035,2.6393;-1.3589,.1025,-1.7392;-2.0378,-.3298,-1.1724;1.4262,-3.0788,-.4697;.9482,-3.2201,.3516;-1.4289,1.0649,-1.5284;2.3389,-2.9303,-.2027;-3.1475,-.7854,.1038;-4.0419,-.4992,-.0897;-1.3844,2.6017,-.6998;-1.5999,2.3205,.2013;-1.7544,1.0311,1.725;-.8723,.6236,1.6479; 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 682.8493564518 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 1.850e-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 0.010 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:1.4513,.1516,.1692;2.7204,-.3285,.3792;.6296,-.1801,1.2837;1.4051,1.5098,-.0511;.8888,-.54,-1.0516;1.0108,-1.5217,-.9927;-.1138,-.2748,-1.3755;-.4397,2.7841,-.6694;-2.8299,-.2101,.8203;-1.8469,1.3035,2.6393;-1.3589,.1025,-1.7392;-2.0378,-.3298,-1.1724;1.4262,-3.0788,-.4697;.9482,-3.2201,.3516;-1.4289,1.0649,-1.5284;2.3389,-2.9303,-.2027;-3.1475,-.7854,.1038;-4.0419,-.4992,-.0897;-1.3844,2.6017,-.6998;-1.5999,2.3205,.2013;-1.7544,1.0311,1.725;-.8723,.6236,1.6479; -781.68826072 682.84935645 -1464.53761717 -2444.45144886 979.91383169 -1558.68966143 777.00140071 2.00603198 46.000007727793 46.000007727793 92.000015455586 -49.227781564310 -4.185098057117 -53.412879621427 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 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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 -681.8596 -681.5245 -681.3382 -531.4829 -531.3145 -531.2162 -530.7789 -530.6063 -530.5066 -192.2109 -35.6226 -34.3793 -34.2437 -31.7087 -31.3468 -31.2775 -30.8124 -30.6063 -30.2034 -17.7347 -17.6138 -17.2885 -17.1807 -16.7219 -16.4071 -16.2890 -15.8835 -15.2852 -14.9407 -13.6917 -13.5572 -13.2718 -13.0520 -12.7566 -12.6856 -12.4228 -12.2609 -11.9619 -11.7253 -11.4784 -11.3969 -11.0887 -10.9925 -10.5273 -10.4607 -10.1677 2.2948 2.7268 3.7232 4.1171 4.9458 5.7282 6.1656 6.5510 7.2397 7.3514 7.7148 8.3700 8.6684 8.8750 10.0111 10.5861 11.3756 12.6349 14.4955 15.0486 21.2130 22.0233 22.5317 22.8455 23.2727 23.6792 24.1745 24.8519 25.2173 25.4444 25.8500 26.0910 26.4485 26.8721 27.0344 27.9580 28.5987 28.8364 29.4623 29.5435 29.9949 30.4856 30.6883 30.8965 31.1158 31.6743 32.0022 32.5310 32.8320 33.2500 33.4332 33.5845 34.0005 34.4533 34.8826 35.2167 35.3992 36.3965 36.6581 37.0945 37.5355 37.7741 37.9881 39.3736 40.2998 41.3004 41.7509 45.1444 46.0063 46.1891 46.9436 47.1795 47.2693 47.3795 47.5942 47.6339 47.7693 47.9154 48.0002 48.1808 48.2948 48.3669 48.6284 48.7070 48.8034 48.9965 49.2222 50.0227 51.2713 51.5902 52.1892 52.6678 53.0398 53.7776 54.3866 56.3524 56.7074 59.8153 64.1534 65.8644 66.5231 66.8645 67.8711 68.6046 69.1063 69.5613 70.4843 72.0290 72.6239 72.9039 73.7303 74.8749 75.0608 80.5900 82.7056 88.1316 88.9190 89.6717 270.3679 687.4807 688.2206 691.1426 691.8147 695.2191 698.2254 890.2127 892.0288 899.6440 -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 0.729935 -0.364980 -0.417349 -0.374211 -0.800194 0.501838 0.521460 0.444518 0.450201 0.439229 -0.904849 0.461366 -0.810975 0.444141 0.462110 0.452223 -0.852662 0.427251 -0.852306 0.440925 -0.877329 0.479657 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 4.2701 9.3650 9.4173 9.3742 8.8002 0.4982 0.4785 0.5555 0.5498 0.5608 8.9048 0.5386 8.8110 0.5559 0.5379 0.5478 8.8527 0.5727 8.8523 0.5591 8.8773 0.5203 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 0.7299 -0.3650 -0.4173 -0.3742 -0.8002 0.5018 0.5215 0.4445 0.4502 0.4392 -0.9048 0.4614 -0.8110 0.4441 0.4621 0.4522 -0.8527 0.4273 -0.8523 0.4409 -0.8773 0.4797 3.6186 1.0444 0.9926 1.0381 1.8356 0.7655 0.7418 0.7973 0.8127 0.7903 1.6731 0.8133 1.7419 0.7845 0.8135 0.7820 1.6808 0.7985 1.6970 0.8172 1.6828 0.7863 3.6186 1.0444 0.9926 1.0381 1.8356 0.7655 0.7418 0.7973 0.8127 0.7903 1.6731 0.8133 1.7419 0.7845 0.8135 0.7820 1.6808 0.7985 1.6970 0.8172 1.6828 0.7863 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0003 0.8341 0.9677 0.7290 0.1155 0.6117 0.4392 0.1502 0.2960 0.7670 0.7020 0.1090 0.7886 0.6576 0.6501 0.1535 0.7828 0.7707 0.1616 0.7987 0.7290 0.6629 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008512869 -781.618835774522 -16.25292 14.85522 -1.39769 -2.28879 1.66638 -0.62241 -1.91038 3.35715 1.44677 2.10572 5.35232 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:1.4475,.1514,.1678;2.7184,-.3265,.3745;.6305,-.1785,1.2864;1.3996,1.5091,-.0559;.8826,-.5432,-1.0495;1.0066,-1.5245,-.9905;-.1189,-.2773,-1.3764;-.4363,2.7756,-.663;-2.8235,-.2085,.8191;-1.8507,1.3018,2.6444;-1.3591,.1052,-1.749;-2.0395,-.3255,-1.1832;1.4292,-3.0791,-.4669;.9539,-3.2246,.3555;-1.427,1.0671,-1.5352;2.3415,-2.9246,-.2016;-3.1434,-.7812,.1014;-4.0387,-.4943,-.0872;-1.382,2.5996,-.6979;-1.6023,2.3174,.2018;-1.754,1.0309,1.7297;-.8714,.6242,1.6549; 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 682.9337728749 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 1.850e-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:1.4475,.1514,.1678;2.7184,-.3265,.3745;.6305,-.1785,1.2864;1.3996,1.5091,-.0559;.8826,-.5432,-1.0495;1.0066,-1.5245,-.9905;-.1189,-.2773,-1.3764;-.4363,2.7756,-.663;-2.8235,-.2085,.8191;-1.8507,1.3018,2.6444;-1.3591,.1052,-1.749;-2.0395,-.3255,-1.1832;1.4292,-3.0791,-.4669;.9539,-3.2246,.3555;-1.427,1.0671,-1.5352;2.3415,-2.9246,-.2016;-3.1434,-.7812,.1014;-4.0387,-.4943,-.0872;-1.382,2.5996,-.6979;-1.6023,2.3174,.2018;-1.754,1.0309,1.7297;-.8714,.6242,1.6549; -781.68832961 682.93377287 -1464.62210248 -2444.61821101 979.99610852 -1558.68778547 776.99945586 2.00603459 45.999996711542 45.999996711542 91.999993423085 -49.227545417240 -4.185098022478 -53.412643439718 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 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-11.9657 -11.7269 -11.4798 -11.3974 -11.0873 -10.9917 -10.5251 -10.4651 -10.1661 2.2938 2.7255 3.7231 4.1268 4.9453 5.7325 6.1611 6.5479 7.2435 7.3596 7.7201 8.3726 8.6705 8.8671 10.0019 10.5790 11.3817 12.6289 14.4929 15.0415 21.2000 22.0294 22.5245 22.8512 23.2652 23.6922 24.1683 24.8436 25.2248 25.4414 25.8491 26.0954 26.4528 26.8739 27.0387 27.9579 28.6052 28.8435 29.4592 29.5525 29.9831 30.4789 30.6867 30.8821 31.1084 31.6817 31.9914 32.5249 32.8279 33.2502 33.4524 33.5858 34.0007 34.4460 34.8818 35.2167 35.4086 36.4017 36.6571 37.1105 37.5299 37.7730 37.9931 39.4231 40.3209 41.3203 41.7704 45.1366 46.0003 46.1980 46.9414 47.1731 47.2743 47.3827 47.5962 47.6379 47.7705 47.9183 47.9992 48.1825 48.2913 48.3701 48.6242 48.7024 48.8065 48.9891 49.2184 50.0228 51.2663 51.5945 52.1865 52.6720 53.0381 53.7592 54.3937 56.3364 56.7003 59.8283 64.1454 65.8626 66.5202 66.8836 67.8441 68.5885 69.1020 69.5444 70.4577 72.0224 72.6355 72.9171 73.7476 74.8554 75.0270 80.6047 82.7061 88.1164 88.9160 89.6613 270.3699 687.4848 688.2202 691.1444 691.8191 695.1982 698.2279 890.2021 892.0226 899.6302 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 0.730220 -0.365364 -0.417376 -0.374125 -0.800096 0.501943 0.521300 0.444748 0.450153 0.439252 -0.904133 0.461264 -0.811064 0.444104 0.462147 0.452306 -0.852952 0.427085 -0.852652 0.440778 -0.877196 0.479659 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 4.2698 9.3654 9.4174 9.3741 8.8001 0.4981 0.4787 0.5553 0.5498 0.5607 8.9041 0.5387 8.8111 0.5559 0.5379 0.5477 8.8530 0.5729 8.8527 0.5592 8.8772 0.5203 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 0.7302 -0.3654 -0.4174 -0.3741 -0.8001 0.5019 0.5213 0.4447 0.4502 0.4393 -0.9041 0.4613 -0.8111 0.4441 0.4621 0.4523 -0.8530 0.4271 -0.8527 0.4408 -0.8772 0.4797 3.6182 1.0438 0.9926 1.0384 1.8353 0.7654 0.7419 0.7974 0.8129 0.7903 1.6742 0.8133 1.7418 0.7845 0.8135 0.7820 1.6802 0.7986 1.6968 0.8173 1.6830 0.7863 3.6182 1.0438 0.9926 1.0384 1.8353 0.7654 0.7419 0.7974 0.8129 0.7903 1.6742 0.8133 1.7418 0.7845 0.8135 0.7820 1.6802 0.7986 1.6968 0.8173 1.6830 0.7863 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.8343 0.9669 0.7297 0.1154 0.6115 0.4384 0.1502 0.2969 0.7662 0.7018 0.1094 0.7886 0.6582 0.6501 0.1530 0.7828 0.7705 0.1616 0.7988 0.7294 0.6630 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008514199 -781.618845664307 -16.23304 14.83461 -1.39843 -2.29818 1.66835 -0.62984 -1.88822 3.34405 1.45582 2.11465 5.37500 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:1.443,.1494,.167;2.7147,-.3274,.3704;.6306,-.177,1.2904;1.3943,1.5077,-.0609;.875,-.5476,-1.0473;.9981,-1.5291,-.9874;-.1225,-.2769,-1.3829;-.4333,2.7653,-.6579;-2.8156,-.2048,.8155;-1.8556,1.2987,2.6509;-1.3598,.1078,-1.7575;-2.0402,-.3223,-1.1914;1.4348,-3.0789,-.4636;.963,-3.2297,.3604;-1.4263,1.0693,-1.5419;2.3465,-2.915,-.2018;-3.1399,-.7746,.0973;-4.0362,-.4864,-.0847;-1.3798,2.5963,-.6962;-1.605,2.3133,.202;-1.7539,1.0295,1.7358;-.8689,.6272,1.6633; 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 683.0648522517 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 1.854e-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:1.443,.1494,.167;2.7147,-.3274,.3704;.6306,-.177,1.2904;1.3943,1.5077,-.0609;.875,-.5476,-1.0473;.9981,-1.5291,-.9874;-.1225,-.2769,-1.3829;-.4333,2.7653,-.6579;-2.8156,-.2048,.8155;-1.8556,1.2987,2.6509;-1.3598,.1078,-1.7575;-2.0402,-.3223,-1.1914;1.4348,-3.0789,-.4636;.963,-3.2297,.3604;-1.4263,1.0693,-1.5419;2.3465,-2.915,-.2018;-3.1399,-.7746,.0973;-4.0362,-.4864,-.0847;-1.3798,2.5963,-.6962;-1.605,2.3133,.202;-1.7539,1.0295,1.7358;-.8689,.6272,1.6633; -781.68842065 683.06485225 -1464.75327290 -2444.88030155 980.12702865 -1558.68457860 776.99615796 2.00603898 45.999985062699 45.999985062699 91.999970125398 -49.227246876063 -4.185130097170 -53.412376973233 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 -681.8641 -681.5257 -681.3485 -531.4821 -531.3119 -531.2119 -530.7706 -530.6183 -530.5029 -192.2219 -35.6203 -34.3790 -34.2467 -31.7072 -31.3440 -31.2731 -30.8043 -30.6058 -30.2089 -17.7476 -17.6233 -17.2891 -17.1765 -16.7137 -16.4136 -16.2824 -15.8819 -15.2859 -14.9431 -13.6925 -13.5526 -13.2727 -13.0502 -12.7593 -12.6832 -12.4249 -12.2619 -11.9674 -11.7304 -11.4804 -11.3995 -11.0855 -10.9902 -10.5222 -10.4651 -10.1651 2.2933 2.7272 3.7241 4.1369 4.9489 5.7406 6.1567 6.5444 7.2481 7.3754 7.7261 8.3749 8.6726 8.8683 9.9972 10.5711 11.3868 12.6126 14.4918 15.0214 21.1793 22.0305 22.5149 22.8616 23.2531 23.7017 24.1634 24.8320 25.2281 25.4353 25.8465 26.0952 26.4503 26.8788 27.0317 27.9502 28.6086 28.8491 29.4643 29.5761 29.9744 30.4706 30.6881 30.8760 31.0948 31.6932 31.9861 32.5123 32.8328 33.2578 33.4736 33.5960 34.0087 34.4373 34.8726 35.2210 35.4093 36.4091 36.6557 37.1308 37.5237 37.7750 37.9912 39.4661 40.3528 41.3400 41.8020 45.1185 45.9892 46.2072 46.9371 47.1641 47.2811 47.3904 47.5989 47.6474 47.7726 47.9215 47.9998 48.1821 48.2880 48.3712 48.6130 48.6907 48.7967 48.9703 49.2102 50.0233 51.2558 51.6020 52.1890 52.6722 53.0259 53.7505 54.3994 56.3093 56.6957 59.8248 64.1368 65.8611 66.5122 66.9189 67.7867 68.5583 69.1011 69.5290 70.4417 72.0217 72.6537 72.9363 73.7521 74.8357 75.0308 80.6666 82.6953 88.0896 88.8945 89.6436 270.3566 687.4936 688.2196 691.1522 691.8318 695.1897 698.2180 890.1874 892.0038 899.5961 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 0.731512 -0.365282 -0.417237 -0.375323 -0.800694 0.502001 0.521568 0.445113 0.450264 0.439280 -0.903943 0.461426 -0.811224 0.444048 0.462233 0.452497 -0.853342 0.426980 -0.853151 0.440635 -0.877111 0.479751 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 4.2685 9.3653 9.4172 9.3753 8.8007 0.4980 0.4784 0.5549 0.5497 0.5607 8.9039 0.5386 8.8112 0.5560 0.5378 0.5475 8.8533 0.5730 8.8532 0.5594 8.8771 0.5202 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 0.7315 -0.3653 -0.4172 -0.3753 -0.8007 0.5020 0.5216 0.4451 0.4503 0.4393 -0.9039 0.4614 -0.8112 0.4440 0.4622 0.4525 -0.8533 0.4270 -0.8532 0.4406 -0.8771 0.4798 3.6163 1.0439 0.9930 1.0370 1.8342 0.7653 0.7417 0.7975 0.8130 0.7904 1.6748 0.8131 1.7417 0.7846 0.8134 0.7821 1.6798 0.7987 1.6965 0.8174 1.6831 0.7860 3.6163 1.0439 0.9930 1.0370 1.8342 0.7653 0.7417 0.7975 0.8130 0.7904 1.6748 0.8131 1.7417 0.7846 0.8134 0.7821 1.6798 0.7987 1.6965 0.8174 1.6831 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.8349 0.9642 0.7301 0.1152 0.6112 0.4372 0.1504 0.2977 0.7651 0.7012 0.1100 0.7885 0.6581 0.6500 0.1529 0.7829 0.7700 0.1617 0.7989 0.7298 0.6630 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008517544 -781.618856229582 -16.20475 14.80830 -1.39645 -2.29185 1.65895 -0.63290 -1.87374 3.33561 1.46187 2.11842 5.38460 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:1.4422,.1476,.1677;2.714,-.3287,.3688;.6319,-.1785,1.2925;1.3923,1.5068,-.0605;.872,-.5492,-1.0459;.9955,-1.5307,-.9864;-.1259,-.2783,-1.3804;-.4322,2.764,-.6581;-2.8132,-.2034,.8138;-1.8572,1.2961,2.6506;-1.3607,.1083,-1.7577;-2.0429,-.3213,-1.1929;1.4376,-3.0782,-.4626;.9689,-3.2314,.3625;-1.4269,1.0699,-1.5428;2.3494,-2.9102,-.204;-3.1398,-.7709,.0946;-4.0366,-.4822,-.084;-1.3788,2.5962,-.6972;-1.6062,2.3139,.2006;-1.7523,1.0295,1.735;-.8681,.6251,1.6654; 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 683.1745064742 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 1.850e-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 4 163.80260959999998 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:1.4422,.1476,.1677;2.714,-.3287,.3688;.6319,-.1785,1.2925;1.3923,1.5068,-.0605;.872,-.5492,-1.0459;.9955,-1.5307,-.9864;-.1259,-.2783,-1.3804;-.4322,2.764,-.6581;-2.8132,-.2034,.8138;-1.8572,1.2961,2.6506;-1.3607,.1083,-1.7577;-2.0429,-.3213,-1.1929;1.4376,-3.0782,-.4626;.9689,-3.2314,.3625;-1.4269,1.0699,-1.5428;2.3494,-2.9102,-.204;-3.1398,-.7709,.0946;-4.0366,-.4822,-.084;-1.3788,2.5962,-.6972;-1.6062,2.3139,.2006;-1.7523,1.0295,1.735;-.8681,.6251,1.6654; -781.68847140 683.17450647 -1464.86297787 -2445.10443916 980.24146129 -1558.68469805 776.99622665 2.00603895 45.999982741619 45.999982741619 91.999965483238 -49.227379151339 -4.185207757701 -53.412586909039 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 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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 -681.8640 -681.5197 -681.3516 -531.4790 -531.3144 -531.2054 -530.7726 -530.6115 -530.4954 -192.2228 -35.6181 -34.3740 -34.2490 -31.7045 -31.3437 -31.2726 -30.8057 -30.6021 -30.2030 -17.7465 -17.6201 -17.2884 -17.1779 -16.7182 -16.4111 -16.2818 -15.8805 -15.2830 -14.9426 -13.6922 -13.5535 -13.2707 -13.0465 -12.7582 -12.6827 -12.4227 -12.2599 -11.9623 -11.7294 -11.4777 -11.3989 -11.0862 -10.9864 -10.5228 -10.4615 -10.1596 2.2953 2.7307 3.7237 4.1435 4.9530 5.7476 6.1569 6.5471 7.2517 7.3778 7.7293 8.3782 8.6750 8.8788 9.9992 10.5810 11.3877 12.6117 14.4929 15.0162 21.1745 22.0358 22.5185 22.8604 23.2556 23.7038 24.1605 24.8264 25.2316 25.4340 25.8456 26.0911 26.4514 26.8759 27.0286 27.9458 28.6107 28.8528 29.4664 29.5763 29.9719 30.4661 30.6944 30.8833 31.0948 31.7045 31.9948 32.5121 32.8328 33.2614 33.4821 33.5998 34.0103 34.4398 34.8753 35.2269 35.4132 36.4112 36.6572 37.1446 37.5209 37.7758 37.9970 39.4788 40.3620 41.3470 41.8047 45.1168 45.9865 46.2036 46.9379 47.1668 47.2799 47.3903 47.5983 47.6496 47.7754 47.9267 48.0020 48.1827 48.2861 48.3725 48.6132 48.6951 48.8051 48.9687 49.2158 50.0375 51.2568 51.6035 52.1845 52.6741 53.0280 53.7487 54.3930 56.3024 56.6992 59.8212 64.1414 65.8578 66.5107 66.9238 67.7816 68.5571 69.1041 69.5376 70.4536 72.0325 72.6566 72.9473 73.7601 74.8339 75.0561 80.6914 82.7011 88.0939 88.8860 89.6438 270.3550 687.4982 688.2243 691.1556 691.8309 695.1969 698.2372 890.1907 892.0018 899.5950 -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 0.731848 -0.364870 -0.417085 -0.376123 -0.800901 0.501928 0.521547 0.445220 0.450266 0.439246 -0.904130 0.461634 -0.811336 0.444055 0.462277 0.452579 -0.853450 0.427065 -0.853209 0.440710 -0.877078 0.479807 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 4.2682 9.3649 9.4171 9.3761 8.8009 0.4981 0.4785 0.5548 0.5497 0.5608 8.9041 0.5384 8.8113 0.5559 0.5377 0.5474 8.8535 0.5729 8.8532 0.5593 8.8771 0.5202 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 0.7318 -0.3649 -0.4171 -0.3761 -0.8009 0.5019 0.5215 0.4452 0.4503 0.4392 -0.9041 0.4616 -0.8113 0.4441 0.4623 0.4526 -0.8535 0.4271 -0.8532 0.4407 -0.8771 0.4798 3.6159 1.0446 0.9932 1.0360 1.8338 0.7653 0.7417 0.7975 0.8131 0.7904 1.6746 0.8129 1.7416 0.7846 0.8134 0.7821 1.6798 0.7986 1.6965 0.8173 1.6831 0.7860 3.6159 1.0446 0.9932 1.0360 1.8338 0.7653 0.7417 0.7975 0.8131 0.7904 1.6746 0.8129 1.7416 0.7846 0.8134 0.7821 1.6798 0.7986 1.6965 0.8173 1.6831 0.7860 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9998 0.8352 0.9629 0.7302 0.1151 0.6113 0.4367 0.1504 0.2982 0.7649 0.7009 0.1103 0.7885 0.6576 0.6499 0.1532 0.7829 0.7698 0.1617 0.7988 0.7300 0.6630 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008520273 -781.618858222372 -16.20196 14.80174 -1.40022 -2.28372 1.64721 -0.63651 -1.87423 3.34163 1.46740 2.12580 5.40335 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:1.4422,.1476,.1677;2.714,-.3287,.3688;.6319,-.1785,1.2925;1.3923,1.5068,-.0605;.872,-.5492,-1.0459;.9955,-1.5307,-.9864;-.1259,-.2783,-1.3804;-.4322,2.764,-.6581;-2.8132,-.2034,.8138;-1.8572,1.2961,2.6506;-1.3607,.1083,-1.7577;-2.0429,-.3213,-1.1929;1.4376,-3.0782,-.4626;.9689,-3.2314,.3625;-1.4269,1.0699,-1.5428;2.3494,-2.9102,-.204;-3.1398,-.7709,.0946;-4.0366,-.4822,-.084;-1.3788,2.5962,-.6972;-1.6062,2.3139,.2006;-1.7523,1.0295,1.735;-.8681,.6251,1.6654; 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 683.1745064742 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 1.850e-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:1.4422,.1476,.1677;2.714,-.3287,.3688;.6319,-.1785,1.2925;1.3923,1.5068,-.0605;.872,-.5492,-1.0459;.9955,-1.5307,-.9864;-.1259,-.2783,-1.3804;-.4322,2.764,-.6581;-2.8132,-.2034,.8138;-1.8572,1.2961,2.6506;-1.3607,.1083,-1.7577;-2.0429,-.3213,-1.1929;1.4376,-3.0782,-.4626;.9689,-3.2314,.3625;-1.4269,1.0699,-1.5428;2.3494,-2.9102,-.204;-3.1398,-.7709,.0946;-4.0366,-.4822,-.084;-1.3788,2.5962,-.6972;-1.6062,2.3139,.2006;-1.7523,1.0295,1.735;-.8681,.6251,1.6654; -781.68847668 683.17450647 -1464.86298315 -2445.10465862 980.24167547 -1558.68501313 776.99653646 2.00603856 45.999982741348 45.999982741348 91.999965482697 -49.227388728821 -4.185208210437 -53.412596939258 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 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-11.7295 -11.4776 -11.3990 -11.0866 -10.9867 -10.5234 -10.4611 -10.1594 2.2952 2.7304 3.7236 4.1437 4.9527 5.7477 6.1569 6.5472 7.2517 7.3776 7.7293 8.3783 8.6751 8.8789 9.9994 10.5813 11.3881 12.6119 14.4931 15.0164 21.1746 22.0359 22.5184 22.8603 23.2554 23.7038 24.1605 24.8263 25.2317 25.4336 25.8456 26.0909 26.4514 26.8757 27.0284 27.9456 28.6106 28.8527 29.4664 29.5761 29.9717 30.4659 30.6946 30.8831 31.0947 31.7042 31.9948 32.5121 32.8326 33.2614 33.4822 33.5999 34.0103 34.4400 34.8753 35.2271 35.4131 36.4111 36.6574 37.1446 37.5209 37.7757 37.9972 39.4791 40.3623 41.3470 41.8050 45.1168 45.9867 46.2037 46.9375 47.1667 47.2796 47.3898 47.5981 47.6493 47.7752 47.9266 48.0018 48.1827 48.2858 48.3725 48.6132 48.6952 48.8053 48.9688 49.2159 50.0377 51.2569 51.6032 52.1845 52.6742 53.0277 53.7487 54.3928 56.3027 56.6991 59.8215 64.1409 65.8578 66.5109 66.9234 67.7818 68.5572 69.1040 69.5378 70.4537 72.0319 72.6562 72.9473 73.7603 74.8338 75.0563 80.6918 82.7015 88.0940 88.8862 89.6440 270.3553 687.4972 688.2228 691.1550 691.8303 695.1974 698.2385 890.1906 892.0020 899.5953 -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 0.731848 -0.364886 -0.417092 -0.376107 -0.800877 0.501921 0.521541 0.445222 0.450277 0.439252 -0.904115 0.461631 -0.811370 0.444067 0.462274 0.452594 -0.853477 0.427076 -0.853214 0.440712 -0.877092 0.479813 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 4.2682 9.3649 9.4171 9.3761 8.8009 0.4981 0.4785 0.5548 0.5497 0.5607 8.9041 0.5384 8.8114 0.5559 0.5377 0.5474 8.8535 0.5729 8.8532 0.5593 8.8771 0.5202 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 0.7318 -0.3649 -0.4171 -0.3761 -0.8009 0.5019 0.5215 0.4452 0.4503 0.4393 -0.9041 0.4616 -0.8114 0.4441 0.4623 0.4526 -0.8535 0.4271 -0.8532 0.4407 -0.8771 0.4798 3.6159 1.0446 0.9932 1.0360 1.8338 0.7653 0.7417 0.7975 0.8131 0.7904 1.6746 0.8129 1.7415 0.7846 0.8134 0.7821 1.6797 0.7986 1.6965 0.8173 1.6831 0.7860 3.6159 1.0446 0.9932 1.0360 1.8338 0.7653 0.7417 0.7975 0.8131 0.7904 1.6746 0.8129 1.7415 0.7846 0.8134 0.7821 1.6797 0.7986 1.6965 0.8173 1.6831 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.8351 0.9629 0.7302 0.1151 0.6113 0.4367 0.1504 0.2982 0.7648 0.7009 0.1103 0.7885 0.6576 0.6499 0.1532 0.7829 0.7698 0.1617 0.7988 0.7300 0.6630 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 18 19 20 21 -0.008520273 -781.618863503555 -16.20196 14.80174 -1.40021 -2.28372 1.64734 -0.63638 -1.87423 3.34159 1.46736 2.12573 5.40317