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:.5872,.3238,.4067;-.6427,-.079,.9636;.5414,1.6504,.0535;1.6176,.0578,1.2969;.8396,-.4917,-.8432;1.0511,-1.4729,-.6724;.0953,-.3962,-1.5586;-.9459,2.7509,-1.8966;-2.039,1.3356,.9004;.188,-2.4851,2.6117;-1.0059,-.1772,-2.5044;-1.7562,-.7554,-2.3494;1.3262,-2.9353,-.2834;2.225,-3.2116,-.4769;-1.3391,.7561,-2.3754;1.2389,-2.9527,.6992;-2.5379,2.1272,.6629;-2.0911,2.8377,1.1289;-1.7769,2.2752,-1.9772;-2.142,2.267,-1.0667;1.1149,-2.5648,2.3722;1.4296,-1.6522,2.331; 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 677.7455369569 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 2.095e-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 0.019 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:.5872,.3238,.4067;-.6427,-.079,.9636;.5414,1.6504,.0535;1.6176,.0578,1.2969;.8396,-.4917,-.8432;1.0511,-1.4729,-.6724;.0953,-.3962,-1.5586;-.9459,2.7509,-1.8966;-2.039,1.3356,.9004;.188,-2.4851,2.6117;-1.0059,-.1772,-2.5044;-1.7562,-.7554,-2.3494;1.3262,-2.9353,-.2834;2.225,-3.2116,-.4769;-1.3391,.7561,-2.3754;1.2389,-2.9527,.6992;-2.5379,2.1272,.6629;-2.0911,2.8377,1.1289;-1.7769,2.2752,-1.9772;-2.142,2.267,-1.0667;1.1149,-2.5648,2.3722;1.4296,-1.6522,2.331; -781.68988813 677.74553696 -1459.43542508 -2434.15743852 974.72201344 -1558.69661580 777.00672767 2.00602718 45.999988311213 45.999988311213 91.999976622426 -49.228739757908 -4.184895630711 -53.413635388619 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 -681.8969 -681.8294 -681.6196 -531.4449 -531.0412 -531.0300 -530.8365 -530.6876 -530.4282 -192.4180 -35.8296 -34.5581 -34.4704 -31.8038 -31.2087 -30.9175 -30.7638 -30.6289 -30.1907 -17.8684 -17.8216 -16.9867 -16.7496 -16.7311 -16.5409 -16.2148 -16.0896 -15.4421 -15.1636 -13.8646 -13.4702 -13.2386 -13.1379 -12.7278 -12.6401 -12.5065 -12.3526 -12.0559 -11.9043 -11.6474 -11.4780 -10.9341 -10.7136 -10.6163 -10.4067 -10.1571 2.6084 3.0037 3.6480 3.9413 4.5694 5.6223 5.9765 6.5931 7.4106 7.6739 8.1165 8.4243 8.5042 8.9977 9.9714 10.2067 11.0844 12.8306 14.1819 14.9910 21.6039 22.1259 22.3059 22.7676 23.2536 23.6628 24.1580 24.8883 24.9732 25.1051 25.9464 26.2827 26.5101 27.0828 27.1294 28.0071 28.2531 28.3956 29.6211 29.8047 29.9705 30.7289 31.1281 31.2891 31.5992 31.7603 32.0624 32.1268 32.4026 32.8684 33.3032 33.6244 33.8755 34.2126 34.2845 34.8516 35.3101 35.7320 36.4436 36.7183 36.9669 37.4674 37.8261 39.9043 40.4735 40.9920 42.0482 45.0876 45.6647 46.0422 46.9004 47.2520 47.3684 47.5629 47.7111 47.7509 47.9006 48.0688 48.1518 48.1864 48.4900 48.5283 48.6061 48.6840 48.7481 48.8528 49.0402 49.3059 50.0772 51.6446 51.9064 52.5956 52.7465 53.7573 53.9163 56.7564 56.8014 59.7429 65.5977 66.1110 66.6707 67.9475 68.0252 68.2992 68.8050 69.1097 69.7734 72.4974 72.9608 73.8945 74.3210 75.1684 76.1280 79.6481 82.5189 88.2572 88.9634 89.2498 270.0642 687.4967 688.3388 691.5692 693.4366 695.2134 697.9540 890.1899 892.0818 899.6864 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 0.718925 -0.410622 -0.370158 -0.381197 -0.802558 0.509660 0.520727 0.433116 0.459128 0.438091 -0.872213 0.434407 -0.864886 0.437162 0.475912 0.465651 -0.841521 0.429747 -0.862247 0.458698 -0.838866 0.463043 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 4.2811 9.4106 9.3702 9.3812 8.8026 0.4903 0.4793 0.5669 0.5409 0.5619 8.8722 0.5656 8.8649 0.5628 0.5241 0.5343 8.8415 0.5703 8.8622 0.5413 8.8389 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 0.7189 -0.4106 -0.3702 -0.3812 -0.8026 0.5097 0.5207 0.4331 0.4591 0.4381 -0.8722 0.4344 -0.8649 0.4372 0.4759 0.4657 -0.8415 0.4297 -0.8622 0.4587 -0.8389 0.4630 3.6418 0.9975 1.0403 1.0342 1.8337 0.7649 0.7487 0.7975 0.7979 0.7908 1.6858 0.7931 1.6922 0.7906 0.7996 0.8071 1.6997 0.7970 1.6907 0.8132 1.7134 0.7924 3.6418 0.9975 1.0403 1.0342 1.8337 0.7649 0.7487 0.7975 0.7979 0.7908 1.6858 0.7931 1.6922 0.7906 0.7996 0.8071 1.6997 0.7970 1.6907 0.8132 1.7134 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8811 0.9893 0.9300 0.7321 0.5405 0.5078 0.2173 0.2358 0.7885 0.7225 0.7891 0.7903 0.6088 0.7895 0.6465 0.1890 0.1595 0.7966 0.1433 0.6691 0.7231 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008228701 -781.621398209717 -5.64088 5.59504 -0.04584 -4.71657 4.01367 -0.70290 -5.24325 5.55174 0.30849 0.76898 1.95460 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:.5865,.3241,.4078;-.6426,-.0794,.965;.541,1.6506,.0548;1.6174,.0582,1.2974;.8388,-.4913,-.8424;1.0515,-1.4722,-.6718;.0939,-.3965,-1.5576;-.9462,2.7506,-1.8969;-2.0397,1.3354,.8996;.188,-2.4848,2.611;-1.0057,-.1766,-2.5051;-1.7549,-.7566,-2.351;1.3262,-2.9347,-.2837;2.2248,-3.2106,-.4775;-1.3414,.7556,-2.3744;1.2391,-2.9525,.6989;-2.5369,2.1281,.6628;-2.0875,2.8373,1.1276;-1.7771,2.2755,-1.978;-2.1421,2.2662,-1.0672;1.1146,-2.5654,2.3721;1.4304,-1.6533,2.3313; 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 677.7434607641 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 2.094e-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 0.019 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:.5865,.3241,.4078;-.6426,-.0794,.965;.541,1.6506,.0548;1.6174,.0582,1.2974;.8388,-.4913,-.8424;1.0515,-1.4722,-.6718;.0939,-.3965,-1.5576;-.9462,2.7506,-1.8969;-2.0397,1.3354,.8996;.188,-2.4848,2.611;-1.0057,-.1766,-2.5051;-1.7549,-.7566,-2.351;1.3262,-2.9347,-.2837;2.2248,-3.2106,-.4775;-1.3414,.7556,-2.3744;1.2391,-2.9525,.6989;-2.5369,2.1281,.6628;-2.0875,2.8373,1.1276;-1.7771,2.2755,-1.978;-2.1421,2.2662,-1.0672;1.1146,-2.5654,2.3721;1.4304,-1.6533,2.3313; -781.68989200 677.74346076 -1459.43335277 -2434.14834781 974.71499504 -1558.69941739 777.00952538 2.00602356 45.999988237853 45.999988237853 91.999976475705 -49.229038688579 -4.184922282979 -53.413960971558 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 -681.9018 -681.8272 -681.6221 -531.4422 -531.0420 -531.0305 -530.8387 -530.6877 -530.4299 -192.4171 -35.8317 -34.5582 -34.4744 -31.8024 -31.2115 -30.9203 -30.7673 -30.6313 -30.1934 -17.8670 -17.8204 -16.9896 -16.7520 -16.7311 -16.5442 -16.2174 -16.0915 -15.4447 -15.1649 -13.8656 -13.4708 -13.2402 -13.1402 -12.7289 -12.6420 -12.5080 -12.3531 -12.0578 -11.9062 -11.6488 -11.4778 -10.9347 -10.7150 -10.6175 -10.4081 -10.1600 2.6083 3.0041 3.6474 3.9429 4.5719 5.6229 5.9735 6.5934 7.4093 7.6741 8.1165 8.4235 8.5020 8.9966 9.9707 10.2081 11.0817 12.8366 14.1822 14.9937 21.6068 22.1267 22.3054 22.7657 23.2542 23.6612 24.1577 24.8901 24.9746 25.1018 25.9492 26.2848 26.5124 27.0833 27.1312 28.0072 28.2548 28.3938 29.6216 29.8019 29.9694 30.7269 31.1234 31.2899 31.5974 31.7546 32.0583 32.1260 32.4044 32.8694 33.3026 33.6222 33.8743 34.2116 34.2865 34.8490 35.3144 35.7323 36.4432 36.7197 36.9679 37.4712 37.8226 39.9053 40.4739 40.9926 42.0487 45.0908 45.6600 46.0454 46.8989 47.2513 47.3693 47.5607 47.7078 47.7481 47.8987 48.0709 48.1502 48.1846 48.4863 48.5272 48.6069 48.6850 48.7488 48.8523 49.0400 49.3039 50.0738 51.6462 51.9035 52.5959 52.7456 53.7546 53.9106 56.7594 56.8005 59.7377 65.5966 66.1068 66.6750 67.9496 68.0340 68.2984 68.8151 69.1201 69.7764 72.5025 72.9683 73.8964 74.3188 75.1607 76.1317 79.6453 82.5151 88.2645 88.9705 89.2465 270.0673 687.4958 688.3381 691.5687 693.4350 695.2177 697.9576 890.1906 892.0845 899.6911 -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 0.718738 -0.410452 -0.370008 -0.381247 -0.802660 0.509611 0.520597 0.433192 0.459081 0.438142 -0.872065 0.434301 -0.864874 0.437170 0.475834 0.465637 -0.841458 0.429844 -0.862196 0.458644 -0.838825 0.462994 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 4.2813 9.4105 9.3700 9.3812 8.8027 0.4904 0.4794 0.5668 0.5409 0.5619 8.8721 0.5657 8.8649 0.5628 0.5242 0.5344 8.8415 0.5702 8.8622 0.5414 8.8388 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 0.7187 -0.4105 -0.3700 -0.3812 -0.8027 0.5096 0.5206 0.4332 0.4591 0.4381 -0.8721 0.4343 -0.8649 0.4372 0.4758 0.4656 -0.8415 0.4298 -0.8622 0.4586 -0.8388 0.4630 3.6420 0.9977 1.0405 1.0341 1.8335 0.7650 0.7488 0.7974 0.7979 0.7907 1.6859 0.7931 1.6923 0.7906 0.7996 0.8071 1.6999 0.7969 1.6908 0.8133 1.7134 0.7924 3.6420 0.9977 1.0405 1.0341 1.8335 0.7650 0.7488 0.7974 0.7979 0.7907 1.6859 0.7931 1.6923 0.7906 0.7996 0.8071 1.6999 0.7969 1.6908 0.8133 1.7134 0.7924 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8814 0.9895 0.9301 0.7319 0.5405 0.5077 0.2173 0.2359 0.7884 0.7226 0.7890 0.7904 0.6087 0.7895 0.6465 0.1891 0.1595 0.7965 0.1433 0.6691 0.7232 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008229109 -781.621416105759 -5.63770 5.59178 -0.04592 -4.72121 4.01476 -0.70646 -5.25235 5.55998 0.30764 0.77190 1.96201 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:.5859,.3243,.409;-.643,-.0796,.966;.5408,1.6508,.0564;1.617,.0579,1.2984;.8382,-.4908,-.8417;1.0509,-1.4717,-.6715;.0939,-.3955,-1.5575;-.9474,2.75,-1.8987;-2.0405,1.335,.8999;.1879,-2.4849,2.6102;-1.0058,-.1771,-2.5051;-1.7555,-.7563,-2.3504;1.3267,-2.9342,-.2841;2.2253,-3.2096,-.4777;-1.3405,.7557,-2.376;1.2392,-2.9526,.6984;-2.5359,2.1286,.6627;-2.0841,2.8372,1.126;-1.7781,2.2744,-1.9783;-2.1424,2.2666,-1.0672;1.1146,-2.5662,2.3719;1.4311,-1.6544,2.332; 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 677.7461840586 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 2.094e-02 Time for diagonalization 0.007 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 0.016 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:.5859,.3243,.409;-.643,-.0796,.966;.5408,1.6508,.0564;1.617,.0579,1.2984;.8382,-.4908,-.8417;1.0509,-1.4717,-.6715;.0939,-.3955,-1.5575;-.9474,2.75,-1.8987;-2.0405,1.335,.8999;.1879,-2.4849,2.6102;-1.0058,-.1771,-2.5051;-1.7555,-.7563,-2.3504;1.3267,-2.9342,-.2841;2.2253,-3.2096,-.4777;-1.3405,.7557,-2.376;1.2392,-2.9526,.6984;-2.5359,2.1286,.6627;-2.0841,2.8372,1.126;-1.7781,2.2744,-1.9783;-2.1424,2.2666,-1.0672;1.1146,-2.5662,2.3719;1.4311,-1.6544,2.332; -781.68991336 677.74618406 -1459.43609742 -2434.15526974 974.71917232 -1558.70140252 777.01148916 2.00602105 45.999987685899 45.999987685899 91.999975371799 -49.229156798159 -4.184936530514 -53.414093328673 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 -681.9040 -681.8232 -681.6233 -531.4373 -531.0437 -531.0333 -530.8367 -530.6922 -530.4330 -192.4154 -35.8316 -34.5569 -34.4756 -31.7996 -31.2121 -30.9212 -30.7689 -30.6314 -30.1952 -17.8651 -17.8189 -16.9899 -16.7534 -16.7318 -16.5449 -16.2194 -16.0919 -15.4448 -15.1646 -13.8658 -13.4710 -13.2406 -13.1413 -12.7289 -12.6426 -12.5075 -12.3531 -12.0579 -11.9058 -11.6483 -11.4761 -10.9347 -10.7151 -10.6169 -10.4102 -10.1608 2.6086 3.0041 3.6484 3.9441 4.5703 5.6242 5.9733 6.5938 7.4102 7.6738 8.1168 8.4241 8.5009 8.9969 9.9705 10.2107 11.0813 12.8403 14.1827 14.9959 21.6057 22.1243 22.3050 22.7604 23.2554 23.6621 24.1560 24.8896 24.9752 25.1027 25.9476 26.2856 26.5125 27.0838 27.1306 28.0069 28.2586 28.3938 29.6221 29.8026 29.9696 30.7276 31.1239 31.2880 31.5981 31.7539 32.0605 32.1285 32.4024 32.8689 33.3027 33.6228 33.8734 34.2122 34.2856 34.8491 35.3193 35.7308 36.4451 36.7204 36.9642 37.4738 37.8171 39.9078 40.4776 40.9916 42.0508 45.0944 45.6601 46.0507 46.8981 47.2517 47.3691 47.5604 47.7069 47.7479 47.8993 48.0716 48.1489 48.1826 48.4856 48.5277 48.6044 48.6853 48.7508 48.8512 49.0382 49.3036 50.0696 51.6489 51.9017 52.5955 52.7452 53.7525 53.9083 56.7608 56.7997 59.7346 65.5943 66.1029 66.6791 67.9502 68.0337 68.2980 68.8089 69.1226 69.7771 72.5045 72.9668 73.8972 74.3210 75.1698 76.1354 79.6512 82.5126 88.2696 88.9749 89.2458 270.0701 687.4934 688.3338 691.5655 693.4312 695.2134 697.9593 890.1927 892.0861 899.6935 -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 0.718664 -0.410346 -0.369973 -0.381273 -0.802766 0.509617 0.520595 0.433166 0.459089 0.438176 -0.872090 0.434335 -0.864906 0.437183 0.475842 0.465655 -0.841443 0.429891 -0.862248 0.458699 -0.838852 0.462985 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 4.2813 9.4103 9.3700 9.3813 8.8028 0.4904 0.4794 0.5668 0.5409 0.5618 8.8721 0.5657 8.8649 0.5628 0.5242 0.5343 8.8414 0.5701 8.8622 0.5413 8.8389 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 0.7187 -0.4103 -0.3700 -0.3813 -0.8028 0.5096 0.5206 0.4332 0.4591 0.4382 -0.8721 0.4343 -0.8649 0.4372 0.4758 0.4657 -0.8414 0.4299 -0.8622 0.4587 -0.8389 0.4630 3.6422 0.9978 1.0406 1.0340 1.8334 0.7650 0.7488 0.7974 0.7979 0.7907 1.6859 0.7931 1.6922 0.7906 0.7996 0.8071 1.6999 0.7969 1.6907 0.8132 1.7134 0.7924 3.6422 0.9978 1.0406 1.0340 1.8334 0.7650 0.7488 0.7974 0.7979 0.7907 1.6859 0.7931 1.6922 0.7906 0.7996 0.8071 1.6999 0.7969 1.6907 0.8132 1.7134 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8816 0.9896 0.9301 0.7317 0.5406 0.5077 0.2173 0.2359 0.7885 0.7227 0.7890 0.7904 0.6088 0.7894 0.6465 0.1891 0.1594 0.7964 0.1434 0.6690 0.7233 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008229045 -781.621446803772 -5.63306 5.58816 -0.04489 -4.71949 4.01579 -0.70370 -5.26403 5.56797 0.30394 0.76784 1.95170 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:.586,.3242,.4091;-.6429,-.0794,.9662;.5405,1.6508,.0565;1.6171,.058,1.2985;.8381,-.4908,-.8416;1.0507,-1.4717,-.6715;.0939,-.3954,-1.5574;-.947,2.7499,-1.8984;-2.0387,1.3358,.9;.1882,-2.4859,2.6108;-1.0058,-.177,-2.505;-1.7553,-.7568,-2.3514;1.3265,-2.9343,-.2841;2.2251,-3.2102,-.4781;-1.3409,.7556,-2.3755;1.2395,-2.9525,.6985;-2.5355,2.1285,.662;-2.0859,2.8379,1.1267;-1.7781,2.2747,-1.9785;-2.1428,2.2666,-1.0677;1.1151,-2.5662,2.3721;1.4304,-1.654,2.3316; 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 677.7401384153 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 2.094e-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:.586,.3242,.4091;-.6429,-.0794,.9662;.5405,1.6508,.0565;1.6171,.058,1.2985;.8381,-.4908,-.8416;1.0507,-1.4717,-.6715;.0939,-.3954,-1.5574;-.947,2.7499,-1.8984;-2.0387,1.3358,.9;.1882,-2.4859,2.6108;-1.0058,-.177,-2.505;-1.7553,-.7568,-2.3514;1.3265,-2.9343,-.2841;2.2251,-3.2102,-.4781;-1.3409,.7556,-2.3755;1.2395,-2.9525,.6985;-2.5355,2.1285,.662;-2.0859,2.8379,1.1267;-1.7781,2.2747,-1.9785;-2.1428,2.2666,-1.0677;1.1151,-2.5662,2.3721;1.4304,-1.654,2.3316; -781.68985034 677.74013842 -1459.42998876 -2434.14388195 974.71389319 -1558.69871619 777.00886584 2.00602436 45.999987457920 45.999987457920 91.999974915841 -49.229128823037 -4.184934023421 -53.414062846458 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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-11.9047 -11.6479 -11.4766 -10.9331 -10.7131 -10.6161 -10.4067 -10.1579 2.6090 3.0046 3.6478 3.9431 4.5714 5.6238 5.9756 6.5944 7.4107 7.6753 8.1176 8.4250 8.5029 8.9993 9.9720 10.2109 11.0806 12.8385 14.1834 14.9965 21.6056 22.1271 22.3066 22.7622 23.2537 23.6629 24.1582 24.8899 24.9751 25.1025 25.9494 26.2860 26.5120 27.0837 27.1310 28.0062 28.2578 28.3960 29.6220 29.8034 29.9698 30.7285 31.1282 31.2888 31.5996 31.7574 32.0615 32.1279 32.4045 32.8694 33.3031 33.6211 33.8740 34.2115 34.2862 34.8513 35.3196 35.7310 36.4442 36.7209 36.9662 37.4729 37.8206 39.9070 40.4759 40.9909 42.0507 45.0919 45.6624 46.0497 46.9001 47.2530 47.3702 47.5630 47.7086 47.7501 47.9001 48.0724 48.1509 48.1850 48.4880 48.5292 48.6058 48.6869 48.7508 48.8535 49.0416 49.3063 50.0762 51.6484 51.9058 52.5946 52.7482 53.7528 53.9100 56.7592 56.8011 59.7345 65.5979 66.1093 66.6771 67.9489 68.0323 68.2991 68.8112 69.1202 69.7754 72.5034 72.9675 73.8964 74.3289 75.1688 76.1329 79.6528 82.5124 88.2684 88.9720 89.2472 270.0674 687.4991 688.3424 691.5713 693.4383 695.2178 697.9564 890.1932 892.0855 899.6927 -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 0.718727 -0.410323 -0.369989 -0.381261 -0.802812 0.509630 0.520624 0.433147 0.459138 0.438127 -0.872151 0.434343 -0.864888 0.437175 0.475865 0.465624 -0.841459 0.429845 -0.862252 0.458716 -0.838814 0.462988 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 4.2813 9.4103 9.3700 9.3813 8.8028 0.4904 0.4794 0.5669 0.5409 0.5619 8.8722 0.5657 8.8649 0.5628 0.5241 0.5344 8.8415 0.5702 8.8623 0.5413 8.8388 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 0.7187 -0.4103 -0.3700 -0.3813 -0.8028 0.5096 0.5206 0.4331 0.4591 0.4381 -0.8722 0.4343 -0.8649 0.4372 0.4759 0.4656 -0.8415 0.4298 -0.8623 0.4587 -0.8388 0.4630 3.6421 0.9979 1.0406 1.0341 1.8333 0.7650 0.7488 0.7974 0.7978 0.7907 1.6859 0.7931 1.6922 0.7906 0.7996 0.8071 1.6999 0.7969 1.6907 0.8132 1.7134 0.7924 3.6421 0.9979 1.0406 1.0341 1.8333 0.7650 0.7488 0.7974 0.7978 0.7907 1.6859 0.7931 1.6922 0.7906 0.7996 0.8071 1.6999 0.7969 1.6907 0.8132 1.7134 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8816 0.9895 0.9301 0.7317 0.5406 0.5077 0.2173 0.2359 0.7885 0.7226 0.7890 0.7904 0.6087 0.7894 0.6466 0.1891 0.1594 0.7965 0.1434 0.6690 0.7232 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008228802 -781.621372434936 -5.63437 5.58799 -0.04638 -4.72010 4.01562 -0.70448 -5.26470 5.56942 0.30473 0.76896 1.95454 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:.5857,.3243,.4096;-.6432,-.0794,.9668;.5401,1.6509,.057;1.6169,.058,1.2989;.8378,-.4905,-.8413;1.0508,-1.4714,-.6713;.0935,-.3955,-1.557;-.9476,2.7502,-1.8986;-2.0395,1.3358,.8991;.188,-2.4857,2.6105;-1.0057,-.177,-2.5051;-1.7549,-.7572,-2.3519;1.3267,-2.9342,-.2843;2.2256,-3.2097,-.4782;-1.3414,.7554,-2.3752;1.2394,-2.9527,.6982;-2.5355,2.1294,.6624;-2.0835,2.838,1.1259;-1.7784,2.2745,-1.9786;-2.1429,2.2659,-1.0677;1.1149,-2.5667,2.3719;1.4311,-1.6547,2.3318; 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 677.7199985510 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 2.094e-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 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.5857,.3243,.4096;-.6432,-.0794,.9668;.5401,1.6509,.057;1.6169,.058,1.2989;.8378,-.4905,-.8413;1.0508,-1.4714,-.6713;.0935,-.3955,-1.557;-.9476,2.7502,-1.8986;-2.0395,1.3358,.8991;.188,-2.4857,2.6105;-1.0057,-.177,-2.5051;-1.7549,-.7572,-2.3519;1.3267,-2.9342,-.2843;2.2256,-3.2097,-.4782;-1.3414,.7554,-2.3752;1.2394,-2.9527,.6982;-2.5355,2.1294,.6624;-2.0835,2.838,1.1259;-1.7784,2.2745,-1.9786;-2.1429,2.2659,-1.0677;1.1149,-2.5667,2.3719;1.4311,-1.6547,2.3318; -781.68990760 677.71999855 -1459.40990615 -2434.10244960 974.69254346 -1558.69881120 777.00890360 2.00602439 45.999987384786 45.999987384786 91.999974769572 -49.228903792029 -4.184914349161 -53.413818141190 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 -681.9042 -681.8246 -681.6240 -531.4394 -531.0443 -531.0346 -530.8371 -530.6910 -530.4331 -192.4175 -35.8322 -34.5582 -34.4756 -31.8012 -31.2111 -30.9206 -30.7672 -30.6308 -30.1939 -17.8662 -17.8208 -16.9891 -16.7521 -16.7327 -16.5428 -16.2185 -16.0922 -15.4451 -15.1654 -13.8657 -13.4711 -13.2406 -13.1421 -12.7289 -12.6427 -12.5076 -12.3535 -12.0583 -11.9064 -11.6493 -11.4773 -10.9350 -10.7154 -10.6174 -10.4088 -10.1612 2.6072 3.0028 3.6470 3.9417 4.5697 5.6220 5.9718 6.5931 7.4091 7.6731 8.1161 8.4232 8.5006 8.9973 9.9707 10.2106 11.0795 12.8373 14.1823 14.9946 21.6061 22.1257 22.3045 22.7596 23.2534 23.6605 24.1568 24.8887 24.9736 25.1004 25.9476 26.2845 26.5108 27.0821 27.1299 28.0046 28.2586 28.3930 29.6217 29.8010 29.9686 30.7261 31.1235 31.2880 31.5969 31.7538 32.0590 32.1280 32.4025 32.8679 33.3018 33.6198 33.8726 34.2090 34.2850 34.8489 35.3202 35.7291 36.4439 36.7203 36.9646 37.4716 37.8178 39.9061 40.4768 40.9909 42.0493 45.0906 45.6612 46.0472 46.8979 47.2516 47.3693 47.5613 47.7062 47.7479 47.8988 48.0711 48.1494 48.1843 48.4856 48.5268 48.6051 48.6845 48.7489 48.8515 49.0396 49.3046 50.0730 51.6476 51.9029 52.5932 52.7449 53.7512 53.9080 56.7577 56.7997 59.7333 65.5904 66.1014 66.6740 67.9460 68.0285 68.2950 68.8127 69.1198 69.7743 72.4975 72.9648 73.8942 74.3220 75.1672 76.1324 79.6532 82.5111 88.2662 88.9694 89.2462 270.0656 687.4932 688.3349 691.5681 693.4326 695.2174 697.9589 890.1913 892.0838 899.6901 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 0.718782 -0.410350 -0.370042 -0.381254 -0.802784 0.509618 0.520612 0.433157 0.459126 0.438165 -0.872143 0.434327 -0.864918 0.437190 0.475854 0.465634 -0.841482 0.429886 -0.862234 0.458708 -0.838838 0.462985 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 4.2812 9.4103 9.3700 9.3813 8.8028 0.4904 0.4794 0.5668 0.5409 0.5618 8.8721 0.5657 8.8649 0.5628 0.5241 0.5344 8.8415 0.5701 8.8622 0.5413 8.8388 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 0.7188 -0.4103 -0.3700 -0.3813 -0.8028 0.5096 0.5206 0.4332 0.4591 0.4382 -0.8721 0.4343 -0.8649 0.4372 0.4759 0.4656 -0.8415 0.4299 -0.8622 0.4587 -0.8388 0.4630 3.6420 0.9978 1.0405 1.0341 1.8333 0.7650 0.7488 0.7974 0.7979 0.7907 1.6858 0.7931 1.6922 0.7906 0.7996 0.8071 1.6999 0.7969 1.6907 0.8132 1.7134 0.7924 3.6420 0.9978 1.0405 1.0341 1.8333 0.7650 0.7488 0.7974 0.7979 0.7907 1.6858 0.7931 1.6922 0.7906 0.7996 0.8071 1.6999 0.7969 1.6907 0.8132 1.7134 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8816 0.9894 0.9301 0.7317 0.5406 0.5077 0.2173 0.2359 0.7885 0.7226 0.7890 0.7904 0.6087 0.7894 0.6466 0.1891 0.1594 0.7964 0.1434 0.6690 0.7233 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008228818 -781.621436631268 -5.63080 5.58674 -0.04405 -4.72172 4.01585 -0.70587 -5.26921 5.57243 0.30322 0.76950 1.95592 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:.5854,.3244,.41;-.6434,-.0795,.967;.54,1.651,.0576;1.6166,.0579,1.2992;.8376,-.4904,-.8409;1.0508,-1.4712,-.6711;.0933,-.3955,-1.5567;-.9478,2.7502,-1.8998;-2.0395,1.336,.9001;.1882,-2.4863,2.6101;-1.0058,-.1773,-2.505;-1.7552,-.757,-2.351;1.3269,-2.9341,-.2845;2.2256,-3.2094,-.4787;-1.3411,.7553,-2.3758;1.2399,-2.9528,.6981;-2.5349,2.1295,.6619;-2.0836,2.8383,1.1255;-1.7784,2.2741,-1.979;-2.1425,2.2664,-1.0679;1.1151,-2.567,2.3718;1.431,-1.6549,2.332; 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 677.7254428234 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 2.094e-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 0.022 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:.5854,.3244,.41;-.6434,-.0795,.967;.54,1.651,.0576;1.6166,.0579,1.2992;.8376,-.4904,-.8409;1.0508,-1.4712,-.6711;.0933,-.3955,-1.5567;-.9478,2.7502,-1.8998;-2.0395,1.336,.9001;.1882,-2.4863,2.6101;-1.0058,-.1773,-2.505;-1.7552,-.757,-2.351;1.3269,-2.9341,-.2845;2.2256,-3.2094,-.4787;-1.3411,.7553,-2.3758;1.2399,-2.9528,.6981;-2.5349,2.1295,.6619;-2.0836,2.8383,1.1255;-1.7784,2.2741,-1.979;-2.1425,2.2664,-1.0679;1.1151,-2.567,2.3718;1.431,-1.6549,2.332; -781.68989163 677.72544282 -1459.41533445 -2434.11479689 974.69946244 -1558.69951233 777.00962070 2.00602344 45.999987511657 45.999987511657 91.999975023313 -49.229039112229 -4.184927081800 -53.413966194029 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 -681.9010 -681.8275 -681.6199 -531.4410 -531.0410 -531.0296 -530.8373 -530.6892 -530.4308 -192.4163 -35.8310 -34.5578 -34.4733 -31.8006 -31.2103 -30.9198 -30.7668 -30.6303 -30.1930 -17.8651 -17.8202 -16.9883 -16.7514 -16.7316 -16.5423 -16.2175 -16.0914 -15.4438 -15.1642 -13.8644 -13.4701 -13.2398 -13.1412 -12.7283 -12.6412 -12.5069 -12.3530 -12.0566 -11.9052 -11.6479 -11.4762 -10.9339 -10.7141 -10.6166 -10.4084 -10.1593 2.6086 3.0041 3.6482 3.9430 4.5702 5.6231 5.9738 6.5937 7.4107 7.6749 8.1167 8.4242 8.5016 8.9990 9.9708 10.2112 11.0805 12.8390 14.1831 14.9955 21.6075 22.1255 22.3057 22.7599 23.2540 23.6621 24.1573 24.8892 24.9750 25.1022 25.9483 26.2862 26.5123 27.0836 27.1307 28.0067 28.2592 28.3945 29.6223 29.8031 29.9699 30.7273 31.1259 31.2893 31.5986 31.7546 32.0609 32.1283 32.4037 32.8694 33.3030 33.6206 33.8739 34.2110 34.2851 34.8501 35.3229 35.7304 36.4443 36.7217 36.9642 37.4730 37.8178 39.9069 40.4772 40.9904 42.0504 45.0932 45.6607 46.0477 46.8990 47.2527 47.3704 47.5620 47.7068 47.7490 47.8996 48.0726 48.1499 48.1837 48.4870 48.5277 48.6054 48.6857 48.7493 48.8525 49.0402 49.3049 50.0727 51.6494 51.9023 52.5940 52.7455 53.7517 53.9089 56.7581 56.8005 59.7334 65.5931 66.1043 66.6766 67.9490 68.0326 68.2986 68.8119 69.1219 69.7757 72.5010 72.9640 73.8951 74.3274 75.1705 76.1354 79.6538 82.5105 88.2675 88.9710 89.2467 270.0670 687.4955 688.3372 691.5683 693.4347 695.2171 697.9578 890.1929 892.0847 899.6920 -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 0.718784 -0.410335 -0.370041 -0.381269 -0.802816 0.509612 0.520609 0.433127 0.459150 0.438149 -0.872143 0.434337 -0.864896 0.437167 0.475858 0.465631 -0.841460 0.429875 -0.862266 0.458763 -0.838814 0.462975 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 4.2812 9.4103 9.3700 9.3813 8.8028 0.4904 0.4794 0.5669 0.5409 0.5619 8.8721 0.5657 8.8649 0.5628 0.5241 0.5344 8.8415 0.5701 8.8623 0.5412 8.8388 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 0.7188 -0.4103 -0.3700 -0.3813 -0.8028 0.5096 0.5206 0.4331 0.4591 0.4381 -0.8721 0.4343 -0.8649 0.4372 0.4759 0.4656 -0.8415 0.4299 -0.8623 0.4588 -0.8388 0.4630 3.6420 0.9979 1.0405 1.0341 1.8333 0.7650 0.7488 0.7974 0.7978 0.7907 1.6859 0.7931 1.6922 0.7906 0.7996 0.8071 1.7000 0.7969 1.6907 0.8132 1.7134 0.7924 3.6420 0.9979 1.0405 1.0341 1.8333 0.7650 0.7488 0.7974 0.7978 0.7907 1.6859 0.7931 1.6922 0.7906 0.7996 0.8071 1.7000 0.7969 1.6907 0.8132 1.7134 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8816 0.9895 0.9301 0.7316 0.5406 0.5077 0.2173 0.2360 0.7885 0.7226 0.7890 0.7904 0.6087 0.7895 0.6466 0.1891 0.1594 0.7964 0.1434 0.6689 0.7233 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008228611 -781.621422708197 -5.62913 5.58406 -0.04507 -4.72046 4.01655 -0.70391 -5.27218 5.57558 0.30340 0.76783 1.95168 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:.5853,.3244,.4104;-.6436,-.0794,.9674;.54,1.6511,.0582;1.6164,.0577,1.2996;.8374,-.4902,-.8406;1.0504,-1.4711,-.6711;.0934,-.395,-1.5567;-.9478,2.7496,-1.9;-2.0391,1.3364,.8994;.1885,-2.4869,2.6102;-1.0059,-.1774,-2.5047;-1.7553,-.7574,-2.3515;1.3272,-2.934,-.2847;2.226,-3.2092,-.4787;-1.3415,.7552,-2.3757;1.2398,-2.9529,.6979;-2.5349,2.1298,.6619;-2.0829,2.8386,1.125;-1.7788,2.2741,-1.9792;-2.1428,2.2666,-1.0681;1.1154,-2.5673,2.3717;1.431,-1.6552,2.3319; 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 677.7150055714 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 2.094e-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 0.014 sec Total time needed 0.024 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:.5853,.3244,.4104;-.6436,-.0794,.9674;.54,1.6511,.0582;1.6164,.0577,1.2996;.8374,-.4902,-.8406;1.0504,-1.4711,-.6711;.0934,-.395,-1.5567;-.9478,2.7496,-1.9;-2.0391,1.3364,.8994;.1885,-2.4869,2.6102;-1.0059,-.1774,-2.5047;-1.7553,-.7574,-2.3515;1.3272,-2.934,-.2847;2.226,-3.2092,-.4787;-1.3415,.7552,-2.3757;1.2398,-2.9529,.6979;-2.5349,2.1298,.6619;-2.0829,2.8386,1.125;-1.7788,2.2741,-1.9792;-2.1428,2.2666,-1.0681;1.1154,-2.5673,2.3717;1.431,-1.6552,2.3319; -781.68989254 677.71500557 -1459.40489811 -2434.09271736 974.68781924 -1558.69968783 777.00979529 2.00602322 45.999987303617 45.999987303617 91.999974607234 -49.229063483655 -4.184927581627 -53.413991065282 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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-11.9059 -11.6488 -11.4765 -10.9345 -10.7147 -10.6170 -10.4087 -10.1607 2.6081 3.0036 3.6477 3.9431 4.5699 5.6235 5.9735 6.5939 7.4097 7.6737 8.1164 8.4243 8.5010 8.9976 9.9708 10.2114 11.0802 12.8387 14.1834 14.9956 21.6062 22.1257 22.3050 22.7586 23.2539 23.6620 24.1570 24.8892 24.9743 25.1010 25.9484 26.2856 26.5119 27.0831 27.1306 28.0055 28.2594 28.3941 29.6216 29.8017 29.9697 30.7269 31.1256 31.2876 31.5992 31.7547 32.0604 32.1287 32.4029 32.8684 33.3022 33.6195 33.8725 34.2104 34.2854 34.8491 35.3225 35.7286 36.4441 36.7200 36.9634 37.4731 37.8156 39.9076 40.4784 40.9904 42.0508 45.0926 45.6604 46.0488 46.8986 47.2520 47.3701 47.5616 47.7065 47.7485 47.8993 48.0715 48.1491 48.1839 48.4857 48.5275 48.6045 48.6849 48.7490 48.8520 49.0398 49.3048 50.0729 51.6488 51.9040 52.5931 52.7462 53.7507 53.9075 56.7571 56.7985 59.7331 65.5943 66.1052 66.6764 67.9472 68.0305 68.2972 68.8111 69.1211 69.7748 72.5020 72.9662 73.8951 74.3240 75.1701 76.1335 79.6560 82.5103 88.2676 88.9711 89.2458 270.0665 687.4953 688.3378 691.5691 693.4333 695.2160 697.9577 890.1921 892.0840 899.6907 -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 0.718785 -0.410321 -0.370058 -0.381239 -0.802820 0.509621 0.520615 0.433121 0.459159 0.438145 -0.872166 0.434352 -0.864910 0.437178 0.475859 0.465627 -0.841468 0.429871 -0.862252 0.458752 -0.838832 0.462983 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 4.2812 9.4103 9.3701 9.3812 8.8028 0.4904 0.4794 0.5669 0.5408 0.5619 8.8722 0.5656 8.8649 0.5628 0.5241 0.5344 8.8415 0.5701 8.8623 0.5412 8.8388 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 0.7188 -0.4103 -0.3701 -0.3812 -0.8028 0.5096 0.5206 0.4331 0.4592 0.4381 -0.8722 0.4344 -0.8649 0.4372 0.4759 0.4656 -0.8415 0.4299 -0.8623 0.4588 -0.8388 0.4630 3.6420 0.9979 1.0405 1.0341 1.8333 0.7650 0.7488 0.7974 0.7978 0.7907 1.6858 0.7931 1.6922 0.7906 0.7996 0.8071 1.7000 0.7969 1.6907 0.8132 1.7134 0.7924 3.6420 0.9979 1.0405 1.0341 1.8333 0.7650 0.7488 0.7974 0.7978 0.7907 1.6858 0.7931 1.6922 0.7906 0.7996 0.8071 1.7000 0.7969 1.6907 0.8132 1.7134 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8816 0.9894 0.9301 0.7316 0.5406 0.5077 0.2172 0.2359 0.7885 0.7226 0.7890 0.7904 0.6087 0.7894 0.6466 0.1891 0.1594 0.7964 0.1434 0.6689 0.7233 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 12 13 12 15 14 18 15 20 16 17 16 19 18 19 20 21 -0.008228507 -781.621424459620 -5.62766 5.58316 -0.04450 -4.72104 4.01641 -0.70463 -5.27673 5.57818 0.30145 0.76770 1.95133 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:.5853,.3244,.4104;-.6436,-.0794,.9674;.54,1.6511,.0582;1.6164,.0577,1.2996;.8374,-.4902,-.8406;1.0504,-1.4711,-.6711;.0934,-.395,-1.5567;-.9478,2.7496,-1.9;-2.0391,1.3364,.8994;.1885,-2.4869,2.6102;-1.0059,-.1774,-2.5047;-1.7553,-.7574,-2.3515;1.3272,-2.934,-.2847;2.226,-3.2092,-.4787;-1.3415,.7552,-2.3757;1.2398,-2.9529,.6979;-2.5349,2.1298,.6619;-2.0829,2.8386,1.125;-1.7788,2.2741,-1.9792;-2.1428,2.2666,-1.0681;1.1154,-2.5673,2.3717;1.431,-1.6552,2.3319; 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 677.7150055714 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 2.094e-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 0.019 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 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