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:1.3762,.3782,.1608;2.2459,-.414,.8699;.3577,.8562,1.0442;1.9653,1.4456,-.464;.727,-.4907,-.8959;.6142,-1.4389,-.6006;-.1769,-.1288,-1.3498;.1025,2.9867,-1.3287;-3.2752,-1.7611,-.4223;-1.2374,-1.2593,2.9223;-1.3721,.3552,-1.8261;-2.0826,-.0209,-1.2588;.3907,-2.8508,.2071;1.2665,-3.0431,.5537;-1.3407,1.3221,-1.6591;-.123,-2.523,.9644;-3.0511,-.8876,-.0961;-2.5247,-1.0318,.7066;-.8156,2.9217,-1.049;-.7547,2.7925,-.0986;-1.1195,-1.2232,1.9709;-.5929,-.4238,1.7862; 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 691.7688311809 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 1.793e-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 0.020 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:1.3762,.3782,.1608;2.2459,-.414,.8699;.3577,.8562,1.0442;1.9653,1.4456,-.464;.727,-.4907,-.8959;.6142,-1.4389,-.6006;-.1769,-.1288,-1.3498;.1025,2.9867,-1.3287;-3.2752,-1.7611,-.4223;-1.2374,-1.2593,2.9223;-1.3721,.3552,-1.8261;-2.0826,-.0209,-1.2588;.3907,-2.8508,.2071;1.2665,-3.0431,.5537;-1.3407,1.3221,-1.6591;-.123,-2.523,.9644;-3.0511,-.8876,-.0961;-2.5247,-1.0318,.7066;-.8156,2.9217,-1.049;-.7547,2.7925,-.0986;-1.1195,-1.2232,1.9709;-.5929,-.4238,1.7862; -781.69031341 691.76883118 -1473.45914459 -2462.04692505 988.58778046 -1558.68783130 776.99751789 2.00603965 46.000004378421 46.000004378421 92.000008756841 -49.227674864114 -4.185681577446 -53.413356441560 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 -682.0273 -681.4461 -681.4205 -531.6223 -531.2523 -531.1755 -530.8723 -530.8579 -530.6119 -192.2621 -35.6901 -34.4316 -34.2943 -31.7076 -31.5411 -31.1229 -30.8927 -30.8489 -30.3071 -17.7918 -17.6033 -17.4690 -17.0021 -16.7764 -16.6541 -16.5434 -15.9869 -15.2762 -14.9969 -13.9364 -13.6653 -13.1488 -13.0568 -12.9874 -12.6137 -12.5685 -12.3184 -11.9119 -11.8131 -11.5196 -11.4569 -11.3463 -10.8065 -10.7131 -10.5779 -10.3088 2.0738 3.1508 3.6105 3.6755 5.3313 5.6266 6.1058 6.7108 6.8093 7.3428 7.5896 8.1275 8.8895 9.0335 9.6744 10.5654 11.3132 13.0519 14.3766 15.0780 21.2974 22.1623 22.4441 22.8811 23.1658 23.5232 24.3154 24.6873 25.2104 25.3018 25.6165 26.2221 26.3033 26.5840 27.1119 27.8187 28.4208 28.7760 29.4086 29.7985 29.9514 30.1241 30.5726 30.8239 31.0520 31.3028 32.2183 32.3528 33.0341 33.2927 33.6902 33.8451 34.2088 34.5555 34.8349 35.4278 35.7162 36.2793 36.3743 36.8893 37.4103 37.7682 37.8737 38.8935 40.1514 40.4560 42.1756 44.9770 45.5563 45.9409 46.6013 47.0726 47.1704 47.2722 47.4886 47.5425 47.7924 47.8313 48.0381 48.0969 48.1371 48.2438 48.4901 48.6413 48.9261 48.9675 49.4395 49.6899 51.1152 51.7988 52.1976 52.6592 52.8216 53.7116 54.5800 56.4857 57.2272 59.7355 64.8621 65.7120 66.6081 66.6861 67.7951 68.7210 69.2528 69.6506 70.6329 72.1958 72.2971 72.7113 73.9725 74.1855 75.0913 80.5095 82.8147 88.2798 88.8313 89.9123 270.0585 687.8041 688.2082 690.0818 692.5119 694.9281 698.4730 890.1952 892.1666 900.0572 -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 0.731648 -0.370670 -0.429977 -0.358958 -0.807198 0.498997 0.514057 0.448618 0.429902 0.443458 -0.901928 0.463900 -0.843916 0.443433 0.464981 0.451299 -0.853667 0.450420 -0.823678 0.442915 -0.875740 0.482106 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 4.2684 9.3707 9.4300 9.3590 8.8072 0.5010 0.4859 0.5514 0.5701 0.5565 8.9019 0.5361 8.8439 0.5566 0.5350 0.5487 8.8537 0.5496 8.8237 0.5571 8.8757 0.5179 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 0.7316 -0.3707 -0.4300 -0.3590 -0.8072 0.4990 0.5141 0.4486 0.4299 0.4435 -0.9019 0.4639 -0.8439 0.4434 0.4650 0.4513 -0.8537 0.4504 -0.8237 0.4429 -0.8757 0.4821 3.6184 1.0404 0.9771 1.0559 1.8238 0.7745 0.7523 0.7877 0.7958 0.7872 1.6773 0.8096 1.7148 0.7884 0.8068 0.8101 1.6792 0.8123 1.7230 0.7936 1.6898 0.7821 3.6184 1.0404 0.9771 1.0559 1.8238 0.7745 0.7523 0.7877 0.7958 0.7872 1.6773 0.8096 1.7148 0.7884 0.8068 0.8101 1.6792 0.8123 1.7230 0.7936 1.6898 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 0.7986 1.0046 0.7234 0.1144 0.5870 0.4541 0.1830 0.2922 0.7714 0.7966 0.7851 0.6567 0.6654 0.1493 0.7821 0.7074 0.1398 0.1005 0.7066 0.1043 0.7739 0.6602 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 17 20 18 19 20 21 -0.008824567 -781.620463035864 -15.18867 14.05108 -1.13759 -6.34234 5.17391 -1.16843 -1.39851 2.82825 1.42975 2.16876 5.51254 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:1.3782,.3772,.1606;2.246,-.4156,.8708;.3571,.8546,1.0433;1.9678,1.4459,-.4623;.7297,-.4903,-.8973;.6151,-1.4383,-.6016;-.1749,-.1277,-1.3508;.1017,2.983,-1.3275;-3.2805,-1.7597,-.4197;-1.2397,-1.2571,2.9207;-1.3712,.3547,-1.8267;-2.0816,-.0228,-1.26;.3914,-2.8497,.2073;1.2679,-3.0415,.5526;-1.342,1.3211,-1.6576;-.1203,-2.5206,.9651;-3.0526,-.8867,-.0944;-2.5264,-1.0329,.708;-.8172,2.9241,-1.0481;-.755,2.79,-.0981;-1.1214,-1.2222,1.9693;-.5925,-.4244,1.7834; 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 691.6686858021 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 1.791e-02 Time for diagonalization 0.012 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 0.021 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:1.3782,.3772,.1606;2.246,-.4156,.8708;.3571,.8546,1.0433;1.9678,1.4459,-.4623;.7297,-.4903,-.8973;.6151,-1.4383,-.6016;-.1749,-.1277,-1.3508;.1017,2.983,-1.3275;-3.2805,-1.7597,-.4197;-1.2397,-1.2571,2.9207;-1.3712,.3547,-1.8267;-2.0816,-.0228,-1.26;.3914,-2.8497,.2073;1.2679,-3.0415,.5526;-1.342,1.3211,-1.6576;-.1203,-2.5206,.9651;-3.0526,-.8867,-.0944;-2.5264,-1.0329,.708;-.8172,2.9241,-1.0481;-.755,2.79,-.0981;-1.1214,-1.2222,1.9693;-.5925,-.4244,1.7834; -781.69032714 691.66868580 -1473.35901294 -2461.83384779 988.47483485 -1558.68242747 776.99210033 2.00604669 46.000004088203 46.000004088203 92.000008176405 -49.226942610630 -4.185594485319 -53.412537095950 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 -682.0297 -681.4585 -681.4296 -531.6213 -531.2609 -531.1793 -530.8687 -530.8522 -530.6254 -192.2723 -35.6925 -34.4348 -34.3043 -31.7112 -31.5413 -31.1259 -30.8920 -30.8451 -30.3163 -17.7952 -17.6076 -17.4710 -17.0028 -16.7721 -16.6545 -16.5317 -15.9900 -15.2808 -15.0022 -13.9353 -13.6695 -13.1499 -13.0620 -12.9941 -12.6188 -12.5718 -12.3242 -11.9176 -11.8224 -11.5265 -11.4623 -11.3491 -10.8116 -10.7133 -10.5766 -10.3175 2.0742 3.1474 3.6072 3.6758 5.3282 5.6194 6.1029 6.7115 6.8082 7.3415 7.5810 8.1219 8.8767 9.0273 9.6624 10.5548 11.3075 13.0366 14.3731 15.0649 21.2957 22.1556 22.4382 22.8788 23.1601 23.5206 24.3163 24.6852 25.2043 25.3056 25.6164 26.2215 26.2920 26.5830 27.1145 27.8230 28.4347 28.7727 29.4016 29.7865 29.9476 30.1116 30.5652 30.8102 31.0402 31.3024 32.2239 32.3447 33.0307 33.2830 33.6772 33.8440 34.2037 34.5563 34.8290 35.4247 35.7088 36.2731 36.3680 36.8857 37.4017 37.7865 37.8740 38.9076 40.1438 40.4457 42.1706 44.9701 45.5281 45.9319 46.6018 47.0698 47.1724 47.2665 47.4835 47.5394 47.7913 47.8321 48.0356 48.0941 48.1376 48.2447 48.4834 48.6383 48.9029 48.9641 49.4314 49.6718 51.1043 51.7835 52.1939 52.6505 52.8160 53.7112 54.5798 56.4876 57.1983 59.7297 64.8539 65.7080 66.5983 66.7008 67.8062 68.7276 69.2374 69.6325 70.5948 72.1941 72.2799 72.7118 73.9832 74.1696 75.0648 80.4706 82.8075 88.2440 88.8089 89.9091 270.0349 687.8102 688.2088 690.0903 692.5305 694.9152 698.4602 890.1679 892.1597 900.0409 -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 0.732228 -0.370346 -0.430752 -0.359081 -0.806859 0.498931 0.514065 0.448403 0.429751 0.443466 -0.901558 0.463873 -0.843820 0.443424 0.464676 0.451295 -0.853801 0.450502 -0.823374 0.442699 -0.875889 0.482168 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 4.2678 9.3703 9.4308 9.3591 8.8069 0.5011 0.4859 0.5516 0.5702 0.5565 8.9016 0.5361 8.8438 0.5566 0.5353 0.5487 8.8538 0.5495 8.8234 0.5573 8.8759 0.5178 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 0.7322 -0.3703 -0.4308 -0.3591 -0.8069 0.4989 0.5141 0.4484 0.4298 0.4435 -0.9016 0.4639 -0.8438 0.4434 0.4647 0.4513 -0.8538 0.4505 -0.8234 0.4427 -0.8759 0.4822 3.6176 1.0409 0.9761 1.0558 1.8244 0.7745 0.7523 0.7878 0.7959 0.7872 1.6777 0.8097 1.7150 0.7884 0.8071 0.8101 1.6790 0.8123 1.7232 0.7938 1.6897 0.7821 3.6176 1.0409 0.9761 1.0558 1.8244 0.7745 0.7523 0.7878 0.7959 0.7872 1.6777 0.8097 1.7150 0.7884 0.8071 0.8101 1.6790 0.8123 1.7232 0.7938 1.6897 0.7821 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9970 0.7970 1.0044 0.7239 0.1148 0.5869 0.4541 0.1831 0.2922 0.7716 0.7967 0.7851 0.6569 0.6657 0.1493 0.7821 0.7073 0.1400 0.1006 0.7063 0.1046 0.7740 0.6597 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 17 20 18 19 20 21 -0.008823783 -781.620465698039 -15.19727 14.06280 -1.13447 -6.34123 5.16353 -1.17770 -1.40102 2.82806 1.42704 2.17035 5.51660 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:1.3782,.3772,.1606;2.246,-.4156,.8708;.3571,.8546,1.0433;1.9678,1.4459,-.4623;.7297,-.4903,-.8973;.6151,-1.4383,-.6016;-.1749,-.1277,-1.3508;.1017,2.983,-1.3275;-3.2805,-1.7597,-.4197;-1.2397,-1.2571,2.9207;-1.3712,.3547,-1.8267;-2.0816,-.0228,-1.26;.3914,-2.8497,.2073;1.2679,-3.0415,.5526;-1.342,1.3211,-1.6576;-.1203,-2.5206,.9651;-3.0526,-.8867,-.0944;-2.5264,-1.0329,.708;-.8172,2.9241,-1.0481;-.755,2.79,-.0981;-1.1214,-1.2222,1.9693;-.5925,-.4244,1.7834; 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 691.6686858021 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 1.791e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 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:1.3782,.3772,.1606;2.246,-.4156,.8708;.3571,.8546,1.0433;1.9678,1.4459,-.4623;.7297,-.4903,-.8973;.6151,-1.4383,-.6016;-.1749,-.1277,-1.3508;.1017,2.983,-1.3275;-3.2805,-1.7597,-.4197;-1.2397,-1.2571,2.9207;-1.3712,.3547,-1.8267;-2.0816,-.0228,-1.26;.3914,-2.8497,.2073;1.2679,-3.0415,.5526;-1.342,1.3211,-1.6576;-.1203,-2.5206,.9651;-3.0526,-.8867,-.0944;-2.5264,-1.0329,.708;-.8172,2.9241,-1.0481;-.755,2.79,-.0981;-1.1214,-1.2222,1.9693;-.5925,-.4244,1.7834; -781.69034536 691.66868580 -1473.35903116 -2461.83485013 988.47581897 -1558.68359324 776.99324788 2.00604522 46.000004088435 46.000004088435 92.000008176871 -49.226975691120 -4.185595645609 -53.412571336729 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 -682.0309 -681.4575 -681.4299 -531.6222 -531.2628 -531.1790 -530.8750 -530.8538 -530.6241 -192.2719 -35.6925 -34.4348 -34.3041 -31.7115 -31.5416 -31.1260 -30.8935 -30.8459 -30.3163 -17.7955 -17.6078 -17.4713 -17.0027 -16.7725 -16.6544 -16.5333 -15.9901 -15.2809 -15.0021 -13.9355 -13.6696 -13.1504 -13.0624 -12.9942 -12.6189 -12.5727 -12.3243 -11.9178 -11.8223 -11.5266 -11.4624 -11.3494 -10.8117 -10.7140 -10.5779 -10.3177 2.0741 3.1470 3.6071 3.6757 5.3276 5.6192 6.1027 6.7115 6.8080 7.3414 7.5810 8.1219 8.8766 9.0272 9.6623 10.5547 11.3075 13.0366 14.3733 15.0650 21.2957 22.1553 22.4381 22.8787 23.1599 23.5205 24.3161 24.6851 25.2043 25.3056 25.6161 26.2207 26.2919 26.5828 27.1142 27.8225 28.4344 28.7726 29.4012 29.7860 29.9473 30.1112 30.5646 30.8097 31.0400 31.3021 32.2236 32.3446 33.0307 33.2830 33.6771 33.8441 34.2037 34.5563 34.8289 35.4248 35.7089 36.2731 36.3681 36.8857 37.4018 37.7862 37.8741 38.9074 40.1437 40.4455 42.1704 44.9701 45.5282 45.9319 46.6014 47.0696 47.1722 47.2659 47.4833 47.5394 47.7910 47.8317 48.0354 48.0934 48.1371 48.2436 48.4833 48.6375 48.9030 48.9638 49.4312 49.6717 51.1041 51.7833 52.1937 52.6505 52.8156 53.7106 54.5796 56.4877 57.1981 59.7295 64.8527 65.7080 66.5983 66.7005 67.8063 68.7275 69.2375 69.6325 70.5949 72.1941 72.2786 72.7114 73.9831 74.1696 75.0648 80.4704 82.8074 88.2439 88.8091 89.9093 270.0353 687.8071 688.2075 690.0884 692.5298 694.9151 698.4594 890.1673 892.1601 900.0409 -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 0.732249 -0.370337 -0.430763 -0.359085 -0.806892 0.498939 0.514068 0.448438 0.429761 0.443470 -0.901530 0.463868 -0.843816 0.443422 0.464678 0.451295 -0.853824 0.450511 -0.823461 0.442735 -0.875900 0.482174 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 4.2678 9.3703 9.4308 9.3591 8.8069 0.5011 0.4859 0.5516 0.5702 0.5565 8.9015 0.5361 8.8438 0.5566 0.5353 0.5487 8.8538 0.5495 8.8235 0.5573 8.8759 0.5178 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 0.7322 -0.3703 -0.4308 -0.3591 -0.8069 0.4989 0.5141 0.4484 0.4298 0.4435 -0.9015 0.4639 -0.8438 0.4434 0.4647 0.4513 -0.8538 0.4505 -0.8235 0.4427 -0.8759 0.4822 3.6175 1.0410 0.9761 1.0558 1.8243 0.7745 0.7523 0.7878 0.7959 0.7872 1.6778 0.8097 1.7150 0.7885 0.8071 0.8101 1.6790 0.8123 1.7231 0.7937 1.6897 0.7821 3.6175 1.0410 0.9761 1.0558 1.8243 0.7745 0.7523 0.7878 0.7959 0.7872 1.6778 0.8097 1.7150 0.7885 0.8071 0.8101 1.6790 0.8123 1.7231 0.7937 1.6897 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 0.7970 1.0044 0.7239 0.1148 0.5869 0.4541 0.1831 0.2922 0.7715 0.7967 0.7851 0.6569 0.6657 0.1493 0.7821 0.7073 0.1399 0.1006 0.7063 0.1046 0.7740 0.6597 0 1 0 2 0 3 0 4 2 21 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 17 20 18 19 20 21 -0.008823783 -781.620483916804 -15.19727 14.06288 -1.13439 -6.34123 5.16347 -1.17775 -1.40102 2.82809 1.42707 2.17037 5.51663