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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2846,-1.1047,-.687;-1.424,-.819,.0428;.8487,-1.0923,.113;-.4059,-2.2323,-1.4355;-.0624,.0814,-1.6871;-.8311,.2662,-2.238;.3416,.9835,-1.288;-1.0385,-.2836,2.4399;.9226,2.1269,-.7765;.6201,2.3065,.1665;.1216,2.4459,1.6478;.0016,1.5658,2.0809;1.8754,2.0061,-.7438;.592,3.0017,2.2705;-.1437,-.0082,2.6596;.3989,-.5284,2.0547; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5668685108 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 2.003e-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 0.030 sec Total time needed 0.040 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2846,-1.1047,-.687;-1.424,-.819,.0428;.8487,-1.0923,.113;-.4059,-2.2323,-1.4355;-.0624,.0814,-1.6871;-.8311,.2662,-2.238;.3416,.9835,-1.288;-1.0385,-.2836,2.4399;.9226,2.1269,-.7765;.6201,2.3065,.1665;.1216,2.4459,1.6478;.0016,1.5658,2.0809;1.8754,2.0061,-.7438;.592,3.0017,2.2705;-.1437,-.0082,2.6596;.3989,-.5284,2.0547; -629.11131823 453.56686851 -1082.67818674 -1776.52706565 693.84887890 -1254.49164493 625.38032670 2.00596596 36.000023840778 36.000023840778 72.000047681555 -39.209982463685 -3.291229699315 -42.501212163000 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8361 -681.6150 -681.3609 -532.0980 -531.3953 -530.8731 -530.7790 -192.3903 -35.7303 -34.4957 -34.3152 -32.2839 -31.3607 -30.9844 -30.5082 -18.3065 -17.8996 -17.3791 -16.7832 -16.5477 -16.0477 -15.3098 -15.1388 -14.0925 -13.3666 -13.1678 -12.7238 -12.5618 -12.3276 -12.1552 -11.8875 -11.5763 -11.4395 -11.1363 -10.6754 -10.5719 2.4756 3.2990 3.6523 4.2104 5.7249 7.0386 7.2608 7.8592 8.2218 8.4430 9.2997 10.1449 10.3248 13.1913 14.1279 15.1834 21.7039 22.1943 22.5183 22.7967 23.2051 24.4208 24.7815 25.5307 26.3544 26.6188 27.4502 28.0549 29.0026 29.5834 30.0070 30.5714 30.9361 31.5225 31.8915 32.3610 32.5732 33.1025 33.1478 33.4715 33.7615 34.0652 34.6624 35.2312 35.6544 35.9281 36.5817 37.3404 37.4211 38.4282 39.5312 40.4582 41.0073 45.3449 45.4650 45.6830 46.8347 47.2468 47.3882 47.5628 47.8028 47.9798 48.0749 48.2839 48.4936 48.7242 48.9732 49.1573 49.5346 51.2333 51.7065 52.5881 53.0212 54.0800 56.3862 57.6363 65.4368 65.6231 67.2857 67.7300 68.6668 69.1309 69.9463 71.7954 72.4024 74.5475 76.6162 79.0369 80.8209 88.5131 88.8747 89.5371 269.6897 687.2254 691.0166 694.7373 696.6984 890.3378 891.7502 899.9130 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744515 -0.384057 -0.391242 -0.339512 -0.770311 0.476352 0.526349 0.447107 -0.875232 0.486985 -0.878936 0.466346 0.442297 0.430595 -0.842499 0.461244 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2555 9.3841 9.3912 9.3395 8.7703 0.5236 0.4737 0.5529 8.8752 0.5130 8.8789 0.5337 0.5577 0.5694 8.8425 0.5388 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7445 -0.3841 -0.3912 -0.3395 -0.7703 0.4764 0.5263 0.4471 -0.8752 0.4870 -0.8789 0.4663 0.4423 0.4306 -0.8425 0.4612 3.5964 1.0250 1.0175 1.0804 1.8647 0.7564 0.7353 0.7896 1.6873 0.7887 1.6598 0.8078 0.7869 0.7964 1.7178 0.7919 3.5964 1.0250 1.0175 1.0804 1.8647 0.7564 0.7353 0.7896 1.6873 0.7887 1.6598 0.8078 0.7869 0.7964 1.7178 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.9148 1.0464 0.6163 0.7479 0.4634 0.2668 0.7733 0.5879 0.7833 0.1971 0.6357 0.7945 0.1712 0.7322 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384142 -629.060567858373 3.15783 -2.58436 0.57347 13.68486 -11.93414 1.75072 6.10865 -5.89451 0.21414 1.85466 4.71416 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2849,-1.1048,-.6867;-1.4245,-.8184,.0424;.8482,-1.0929,.1136;-.4065,-2.2319,-1.4359;-.062,.0812,-1.6866;-.8296,.2657,-2.2391;.3413,.9835,-1.287;-1.0381,-.2832,2.4407;.9222,2.1272,-.7766;.6205,2.3065,.1668;.1213,2.4457,1.6478;.0022,1.5655,2.0811;1.875,2.0067,-.7448;.5911,3.002,2.2705;-.1429,-.0084,2.6596;.3987,-.5288,2.0539; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5741987245 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 2.002e-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 0.026 sec Total time needed 0.035 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2849,-1.1048,-.6867;-1.4245,-.8184,.0424;.8482,-1.0929,.1136;-.4065,-2.2319,-1.4359;-.062,.0812,-1.6866;-.8296,.2657,-2.2391;.3413,.9835,-1.287;-1.0381,-.2832,2.4407;.9222,2.1272,-.7766;.6205,2.3065,.1668;.1213,2.4457,1.6478;.0022,1.5655,2.0811;1.875,2.0067,-.7448;.5911,3.002,2.2705;-.1429,-.0084,2.6596;.3987,-.5288,2.0539; -629.11130776 453.57419872 -1082.68550648 -1776.54162664 693.85612016 -1254.49158260 625.38027484 2.00596602 36.000023903372 36.000023903372 72.000047806744 -39.210032080395 -3.291240443486 -42.501272523881 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8401 -681.6128 -681.3616 -532.0917 -531.3941 -530.8747 -530.7764 -192.3900 -35.7305 -34.4969 -34.3153 -32.2810 -31.3596 -30.9848 -30.5077 -18.3048 -17.8991 -17.3784 -16.7825 -16.5485 -16.0468 -15.3100 -15.1393 -14.0911 -13.3671 -13.1659 -12.7247 -12.5614 -12.3274 -12.1565 -11.8878 -11.5741 -11.4398 -11.1353 -10.6747 -10.5724 2.4762 3.2999 3.6519 4.2103 5.7266 7.0376 7.2620 7.8609 8.2239 8.4431 9.3011 10.1483 10.3246 13.1917 14.1306 15.1822 21.7063 22.1956 22.5190 22.7961 23.2036 24.4204 24.7819 25.5302 26.3565 26.6177 27.4508 28.0551 29.0042 29.5836 30.0095 30.5703 30.9372 31.5223 31.8943 32.3629 32.5727 33.1017 33.1496 33.4721 33.7621 34.0637 34.6618 35.2307 35.6564 35.9291 36.5801 37.3376 37.4183 38.4235 39.5351 40.4669 41.0080 45.3395 45.4613 45.6882 46.8374 47.2471 47.3894 47.5659 47.8054 47.9798 48.0745 48.2836 48.4940 48.7219 48.9700 49.1594 49.5384 51.2373 51.7052 52.5920 53.0238 54.0816 56.3867 57.6350 65.4411 65.6241 67.2945 67.7288 68.6676 69.1336 69.9504 71.7998 72.4059 74.5479 76.6148 79.0396 80.8222 88.5154 88.8708 89.5399 269.6923 687.2296 691.0200 694.7417 696.7056 890.3360 891.7509 899.9154 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744541 -0.384053 -0.391236 -0.339527 -0.770312 0.476345 0.526347 0.447086 -0.875202 0.486967 -0.878904 0.466343 0.442275 0.430578 -0.842533 0.461286 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2555 9.3841 9.3912 9.3395 8.7703 0.5237 0.4737 0.5529 8.8752 0.5130 8.8789 0.5337 0.5577 0.5694 8.8425 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7445 -0.3841 -0.3912 -0.3395 -0.7703 0.4763 0.5263 0.4471 -0.8752 0.4870 -0.8789 0.4663 0.4423 0.4306 -0.8425 0.4613 3.5963 1.0250 1.0176 1.0804 1.8646 0.7565 0.7353 0.7896 1.6874 0.7887 1.6598 0.8078 0.7870 0.7964 1.7177 0.7919 3.5963 1.0250 1.0176 1.0804 1.8646 0.7565 0.7353 0.7896 1.6874 0.7887 1.6598 0.8078 0.7870 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.9147 1.0464 0.6163 0.7479 0.4634 0.2669 0.7733 0.5879 0.7834 0.1972 0.6356 0.7945 0.1712 0.7320 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384263 -629.060551383986 3.16139 -2.58680 0.57459 13.68454 -11.93384 1.75070 6.10767 -5.89383 0.21384 1.85495 4.71491 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.285,-1.1046,-.6867;-1.4243,-.8182,.0429;.8483,-1.0928,.1134;-.4069,-2.2319,-1.4355;-.0619,.0812,-1.6867;-.8293,.2654,-2.2397;.3414,.9837,-1.2876;-1.038,-.2836,2.4404;.9222,2.1272,-.7766;.6196,2.3069,.1664;.1215,2.4457,1.6477;.0014,1.5656,2.0808;1.875,2.0065,-.7438;.5919,3.0014,2.2706;-.1429,-.0083,2.6596;.3992,-.5286,2.0544; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5756277915 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 2.003e-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 0.026 sec Total time needed 0.036 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.285,-1.1046,-.6867;-1.4243,-.8182,.0429;.8483,-1.0928,.1134;-.4069,-2.2319,-1.4355;-.0619,.0812,-1.6867;-.8293,.2654,-2.2397;.3414,.9837,-1.2876;-1.038,-.2836,2.4404;.9222,2.1272,-.7766;.6196,2.3069,.1664;.1215,2.4457,1.6477;.0014,1.5656,2.0808;1.875,2.0065,-.7438;.5919,3.0014,2.2706;-.1429,-.0083,2.6596;.3992,-.5286,2.0544; -629.11132929 453.57562779 -1082.68695708 -1776.54527160 693.85831452 -1254.49185376 625.38052446 2.00596566 36.000023896650 36.000023896650 72.000047793301 -39.209979141252 -3.291236994275 -42.501216135527 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8346 -681.6155 -681.3611 -532.0978 -531.3967 -530.8731 -530.7797 -192.3899 -35.7298 -34.4954 -34.3154 -32.2832 -31.3605 -30.9845 -30.5080 -18.3069 -17.9003 -17.3791 -16.7832 -16.5479 -16.0473 -15.3097 -15.1386 -14.0925 -13.3669 -13.1667 -12.7237 -12.5614 -12.3278 -12.1552 -11.8876 -11.5757 -11.4396 -11.1365 -10.6755 -10.5716 2.4759 3.2990 3.6526 4.2108 5.7262 7.0378 7.2609 7.8607 8.2225 8.4436 9.2999 10.1459 10.3251 13.1910 14.1298 15.1826 21.7028 22.1937 22.5177 22.7957 23.2041 24.4212 24.7809 25.5308 26.3543 26.6186 27.4507 28.0548 29.0044 29.5829 30.0083 30.5714 30.9379 31.5225 31.8928 32.3615 32.5718 33.1018 33.1496 33.4725 33.7613 34.0636 34.6610 35.2309 35.6543 35.9292 36.5810 37.3392 37.4203 38.4268 39.5361 40.4693 41.0079 45.3431 45.4649 45.6857 46.8352 47.2468 47.3881 47.5627 47.8042 47.9790 48.0742 48.2836 48.4912 48.7228 48.9718 49.1577 49.5356 51.2353 51.7054 52.5893 53.0224 54.0814 56.3879 57.6366 65.4388 65.6249 67.2920 67.7249 68.6633 69.1301 69.9480 71.7983 72.4047 74.5492 76.6179 79.0390 80.8206 88.5139 88.8731 89.5385 269.6918 687.2266 691.0173 694.7380 696.6978 890.3378 891.7509 899.9139 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744557 -0.384043 -0.391247 -0.339546 -0.770349 0.476353 0.526357 0.447090 -0.875220 0.486986 -0.878952 0.466354 0.442298 0.430604 -0.842522 0.461280 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3840 9.3912 9.3395 8.7703 0.5236 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8425 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3840 -0.3912 -0.3395 -0.7703 0.4764 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8425 0.4613 3.5963 1.0250 1.0176 1.0803 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0250 1.0176 1.0803 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.9147 1.0463 0.6163 0.7478 0.4633 0.2669 0.7733 0.5879 0.7833 0.1972 0.6356 0.7945 0.1712 0.7321 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384325 -629.060576515662 3.16155 -2.58734 0.57421 13.68318 -11.93314 1.75004 6.10630 -5.89321 0.21309 1.85412 4.71280 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2851,-1.1045,-.6867;-1.4244,-.8183,.0431;.848,-1.0928,.1135;-.4071,-2.232,-1.4353;-.0618,.0813,-1.6868;-.829,.2652,-2.2401;.3414,.9839,-1.2879;-1.0381,-.2834,2.4403;.9221,2.1273,-.7764;.6199,2.3066,.1667;.1214,2.4455,1.6479;.0026,1.5653,2.0812;1.8749,2.0068,-.7442;.5912,3.0019,2.2704;-.143,-.0085,2.6597;.3991,-.5287,2.0543; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5767787021 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 2.003e-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 0.027 sec Total time needed 0.037 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2851,-1.1045,-.6867;-1.4244,-.8183,.0431;.848,-1.0928,.1135;-.4071,-2.232,-1.4353;-.0618,.0813,-1.6868;-.829,.2652,-2.2401;.3414,.9839,-1.2879;-1.0381,-.2834,2.4403;.9221,2.1273,-.7764;.6199,2.3066,.1667;.1214,2.4455,1.6479;.0026,1.5653,2.0812;1.8749,2.0068,-.7442;.5912,3.0019,2.2704;-.143,-.0085,2.6597;.3991,-.5287,2.0543; -629.11130691 453.57677870 -1082.68808562 -1776.54755971 693.85947409 -1254.49147769 625.38017077 2.00596619 36.000024046637 36.000024046637 72.000048093274 -39.210020301578 -3.291240214836 -42.501260516414 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8380 -681.6123 -681.3613 -532.0949 -531.3944 -530.8731 -530.7756 -192.3897 -35.7298 -34.4952 -34.3145 -32.2827 -31.3601 -30.9838 -30.5071 -18.3066 -17.9000 -17.3791 -16.7824 -16.5471 -16.0471 -15.3091 -15.1385 -14.0915 -13.3666 -13.1651 -12.7237 -12.5607 -12.3272 -12.1550 -11.8873 -11.5750 -11.4390 -11.1360 -10.6738 -10.5716 2.4761 3.2993 3.6526 4.2110 5.7270 7.0397 7.2616 7.8606 8.2228 8.4436 9.3013 10.1455 10.3261 13.1903 14.1294 15.1835 21.7046 22.1931 22.5193 22.7961 23.2051 24.4202 24.7824 25.5303 26.3560 26.6186 27.4513 28.0547 29.0050 29.5823 30.0090 30.5718 30.9380 31.5231 31.8929 32.3634 32.5716 33.1027 33.1494 33.4728 33.7617 34.0624 34.6626 35.2313 35.6543 35.9287 36.5821 37.3407 37.4225 38.4281 39.5367 40.4708 41.0088 45.3476 45.4687 45.6838 46.8351 47.2468 47.3898 47.5625 47.8039 47.9796 48.0735 48.2847 48.4903 48.7255 48.9740 49.1583 49.5366 51.2354 51.7054 52.5884 53.0214 54.0806 56.3874 57.6395 65.4388 65.6271 67.2899 67.7252 68.6653 69.1357 69.9458 71.7977 72.4056 74.5501 76.6187 79.0418 80.8215 88.5131 88.8760 89.5369 269.6912 687.2291 691.0196 694.7420 696.6990 890.3381 891.7502 899.9117 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744568 -0.384010 -0.391268 -0.339566 -0.770346 0.476347 0.526362 0.447102 -0.875222 0.486999 -0.878923 0.466350 0.442285 0.430576 -0.842538 0.461283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3840 9.3913 9.3396 8.7703 0.5237 0.4736 0.5529 8.8752 0.5130 8.8789 0.5337 0.5577 0.5694 8.8425 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3840 -0.3913 -0.3396 -0.7703 0.4763 0.5264 0.4471 -0.8752 0.4870 -0.8789 0.4663 0.4423 0.4306 -0.8425 0.4613 3.5963 1.0251 1.0175 1.0803 1.8646 0.7565 0.7352 0.7896 1.6873 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0251 1.0175 1.0803 1.8646 0.7565 0.7352 0.7896 1.6873 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.9147 1.0463 0.6163 0.7478 0.4633 0.2669 0.7733 0.5878 0.7833 0.1972 0.6356 0.7945 0.1712 0.7320 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384243 -629.060554476132 3.16352 -2.58827 0.57525 13.68377 -11.93243 1.75134 6.10472 -5.89326 0.21146 1.85548 4.71626 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2853,-1.1046,-.6866;-1.4247,-.818,.0429;.8477,-1.0932,.1139;-.4074,-2.2319,-1.4355;-.0615,.0812,-1.6865;-.8281,.2648,-2.2407;.3414,.9839,-1.2873;-1.0377,-.2835,2.4411;.9219,2.1275,-.7765;.62,2.3068,.1668;.1215,2.4455,1.6478;.0018,1.5653,2.0809;1.8747,2.0072,-.7447;.5913,3.0016,2.2707;-.1424,-.0084,2.6596;.3991,-.5288,2.0539; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5779890949 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 2.003e-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 0.038 sec Total time needed 0.048 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2853,-1.1046,-.6866;-1.4247,-.818,.0429;.8477,-1.0932,.1139;-.4074,-2.2319,-1.4355;-.0615,.0812,-1.6865;-.8281,.2648,-2.2407;.3414,.9839,-1.2873;-1.0377,-.2835,2.4411;.9219,2.1275,-.7765;.62,2.3068,.1668;.1215,2.4455,1.6478;.0018,1.5653,2.0809;1.8747,2.0072,-.7447;.5913,3.0016,2.2707;-.1424,-.0084,2.6596;.3991,-.5288,2.0539; -629.11132186 453.57798909 -1082.68931096 -1776.55042419 693.86111324 -1254.49179823 625.38047637 2.00596572 36.000023907248 36.000023907248 72.000047814495 -39.210016609139 -3.291245568699 -42.501262177838 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8355 -681.6138 -681.3610 -532.0956 -531.3955 -530.8728 -530.7795 -192.3899 -35.7296 -34.4951 -34.3149 -32.2827 -31.3605 -30.9842 -30.5078 -18.3070 -17.9003 -17.3794 -16.7832 -16.5475 -16.0470 -15.3092 -15.1384 -14.0919 -13.3668 -13.1653 -12.7236 -12.5608 -12.3275 -12.1549 -11.8875 -11.5749 -11.4391 -11.1364 -10.6753 -10.5716 2.4764 3.2995 3.6524 4.2109 5.7277 7.0388 7.2616 7.8610 8.2236 8.4438 9.3011 10.1470 10.3258 13.1900 14.1304 15.1830 21.7047 22.1935 22.5181 22.7955 23.2032 24.4212 24.7813 25.5303 26.3549 26.6175 27.4509 28.0540 29.0052 29.5827 30.0096 30.5708 30.9392 31.5226 31.8939 32.3636 32.5717 33.1019 33.1504 33.4732 33.7611 34.0628 34.6619 35.2310 35.6544 35.9288 36.5811 37.3399 37.4213 38.4237 39.5379 40.4751 41.0095 45.3466 45.4675 45.6851 46.8363 47.2466 47.3896 47.5626 47.8046 47.9786 48.0733 48.2839 48.4891 48.7244 48.9732 49.1583 49.5376 51.2365 51.7037 52.5886 53.0229 54.0812 56.3883 57.6394 65.4412 65.6287 67.2926 67.7239 68.6653 69.1322 69.9469 71.7991 72.4065 74.5511 76.6202 79.0427 80.8213 88.5137 88.8752 89.5377 269.6921 687.2290 691.0199 694.7407 696.7003 890.3387 891.7509 899.9131 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744557 -0.383999 -0.391253 -0.339581 -0.770367 0.476355 0.526371 0.447082 -0.875221 0.487006 -0.878953 0.466361 0.442283 0.430601 -0.842549 0.461307 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3840 9.3913 9.3396 8.7704 0.5236 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8425 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3840 -0.3913 -0.3396 -0.7704 0.4764 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8425 0.4613 3.5963 1.0251 1.0176 1.0803 1.8645 0.7564 0.7352 0.7896 1.6873 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0251 1.0176 1.0803 1.8645 0.7564 0.7352 0.7896 1.6873 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.9147 1.0463 0.6164 0.7478 0.4632 0.2669 0.7733 0.5878 0.7833 0.1972 0.6356 0.7945 0.1712 0.7320 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384232 -629.060567663705 3.16519 -2.59007 0.57512 13.68351 -11.93288 1.75063 6.10464 -5.89270 0.21194 1.85482 4.71459 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2854,-1.1045,-.6864;-1.4248,-.8174,.0429;.8476,-1.0935,.1139;-.408,-2.2316,-1.4356;-.0612,.081,-1.6864;-.8273,.2644,-2.2414;.3414,.9839,-1.2872;-1.0375,-.2833,2.4408;.9217,2.1276,-.7766;.6189,2.3072,.1664;.1214,2.4453,1.6478;.0027,1.5651,2.0811;1.8745,2.0071,-.7438;.5913,3.0018,2.2704;-.1423,-.0086,2.6597;.3993,-.5289,2.0541; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5822417148 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 2.003e-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 0.017 sec Total time needed 0.049 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2854,-1.1045,-.6864;-1.4248,-.8174,.0429;.8476,-1.0935,.1139;-.408,-2.2316,-1.4356;-.0612,.081,-1.6864;-.8273,.2644,-2.2414;.3414,.9839,-1.2872;-1.0375,-.2833,2.4408;.9217,2.1276,-.7766;.6189,2.3072,.1664;.1214,2.4453,1.6478;.0027,1.5651,2.0811;1.8745,2.0071,-.7438;.5913,3.0018,2.2704;-.1423,-.0086,2.6597;.3993,-.5289,2.0541; -629.11131440 453.58224171 -1082.69355612 -1776.55859544 693.86503932 -1254.49159200 625.38027760 2.00596603 36.000024012861 36.000024012861 72.000048025723 -39.210026673353 -3.291247932939 -42.501274606293 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8380 -681.6129 -681.3615 -532.0926 -531.3958 -530.8740 -530.7765 -192.3895 -35.7297 -34.4958 -34.3150 -32.2812 -31.3601 -30.9845 -30.5075 -18.3062 -17.9001 -17.3795 -16.7829 -16.5479 -16.0466 -15.3094 -15.1387 -14.0919 -13.3671 -13.1646 -12.7241 -12.5606 -12.3276 -12.1557 -11.8877 -11.5741 -11.4394 -11.1360 -10.6742 -10.5721 2.4762 3.2998 3.6527 4.2108 5.7274 7.0378 7.2619 7.8621 8.2235 8.4437 9.3014 10.1475 10.3262 13.1903 14.1315 15.1822 21.7022 22.1930 22.5183 22.7950 23.2036 24.4200 24.7816 25.5304 26.3556 26.6177 27.4526 28.0548 29.0064 29.5820 30.0103 30.5722 30.9391 31.5225 31.8941 32.3630 32.5705 33.1012 33.1510 33.4735 33.7613 34.0610 34.6602 35.2310 35.6548 35.9303 36.5805 37.3378 37.4203 38.4255 39.5407 40.4808 41.0087 45.3437 45.4652 45.6883 46.8358 47.2466 47.3887 47.5628 47.8063 47.9787 48.0730 48.2840 48.4892 48.7224 48.9710 49.1587 49.5379 51.2378 51.7039 52.5904 53.0232 54.0824 56.3898 57.6390 65.4401 65.6293 67.2978 67.7203 68.6607 69.1346 69.9492 71.8006 72.4065 74.5500 76.6209 79.0431 80.8215 88.5148 88.8725 89.5390 269.6940 687.2302 691.0199 694.7424 696.7008 890.3374 891.7509 899.9140 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744570 -0.383978 -0.391277 -0.339607 -0.770363 0.476350 0.526368 0.447093 -0.875213 0.487011 -0.878956 0.466363 0.442292 0.430591 -0.842553 0.461309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3840 9.3913 9.3396 8.7704 0.5237 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8426 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3840 -0.3913 -0.3396 -0.7704 0.4763 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8426 0.4613 3.5963 1.0251 1.0175 1.0802 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0251 1.0175 1.0802 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.9146 1.0462 0.6164 0.7478 0.4632 0.2670 0.7733 0.5878 0.7833 0.1972 0.6355 0.7945 0.1713 0.7320 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384428 -629.060558351868 3.16694 -2.59106 0.57588 13.68256 -11.93189 1.75067 6.10401 -5.89239 0.21162 1.85507 4.71521 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2855,-1.1044,-.6864;-1.4248,-.8174,.043;.8476,-1.0933,.1139;-.408,-2.2317,-1.4353;-.0613,.0811,-1.6864;-.8273,.2643,-2.2416;.3413,.9841,-1.2875;-1.0376,-.2835,2.4409;.9216,2.1276,-.7765;.6196,2.3068,.1668;.1214,2.4453,1.6478;.0023,1.5651,2.0811;1.8745,2.0074,-.7445;.5912,3.0016,2.2706;-.1423,-.0086,2.6597;.3993,-.5289,2.0541; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5847015855 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 2.003e-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 0.025 sec Total time needed 0.035 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2855,-1.1044,-.6864;-1.4248,-.8174,.043;.8476,-1.0933,.1139;-.408,-2.2317,-1.4353;-.0613,.0811,-1.6864;-.8273,.2643,-2.2416;.3413,.9841,-1.2875;-1.0376,-.2835,2.4409;.9216,2.1276,-.7765;.6196,2.3068,.1668;.1214,2.4453,1.6478;.0023,1.5651,2.0811;1.8745,2.0074,-.7445;.5912,3.0016,2.2706;-.1423,-.0086,2.6597;.3993,-.5289,2.0541; -629.11132277 453.58470159 -1082.69602436 -1776.56424394 693.86821958 -1254.49166951 625.38034673 2.00596593 36.000024078914 36.000024078914 72.000048157828 -39.210009135407 -3.291248573217 -42.501257708624 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8355 -681.6130 -681.3610 -532.0959 -531.3953 -530.8725 -530.7788 -192.3894 -35.7292 -34.4948 -34.3146 -32.2822 -31.3603 -30.9840 -30.5075 -18.3071 -17.9005 -17.3792 -16.7830 -16.5472 -16.0466 -15.3089 -15.1381 -14.0917 -13.3667 -13.1643 -12.7234 -12.5603 -12.3274 -12.1548 -11.8873 -11.5745 -11.4389 -11.1362 -10.6748 -10.5715 2.4763 3.2995 3.6525 4.2111 5.7280 7.0389 7.2620 7.8619 8.2236 8.4441 9.3018 10.1467 10.3267 13.1900 14.1311 15.1828 21.7039 22.1922 22.5183 22.7951 23.2038 24.4208 24.7817 25.5303 26.3554 26.6179 27.4513 28.0545 29.0064 29.5821 30.0100 30.5714 30.9396 31.5230 31.8942 32.3641 32.5706 33.1017 33.1511 33.4738 33.7614 34.0615 34.6615 35.2311 35.6545 35.9293 36.5813 37.3394 37.4219 38.4260 39.5406 40.4811 41.0093 45.3464 45.4680 45.6867 46.8358 47.2465 47.3899 47.5624 47.8053 47.9785 48.0727 48.2842 48.4881 48.7240 48.9728 49.1588 49.5375 51.2371 51.7041 52.5895 53.0227 54.0820 56.3896 57.6404 65.4404 65.6301 67.2957 67.7213 68.6636 69.1340 69.9475 71.7999 72.4071 74.5516 76.6209 79.0442 80.8217 88.5142 88.8745 89.5382 269.6935 687.2296 691.0206 694.7416 696.6993 890.3387 891.7511 899.9133 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744576 -0.383973 -0.391276 -0.339618 -0.770384 0.476357 0.526374 0.447093 -0.875215 0.487031 -0.878965 0.466364 0.442281 0.430599 -0.842552 0.461309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3840 9.3913 9.3396 8.7704 0.5236 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8426 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3840 -0.3913 -0.3396 -0.7704 0.4764 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8426 0.4613 3.5963 1.0251 1.0175 1.0802 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0251 1.0175 1.0802 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.9146 1.0462 0.6164 0.7478 0.4632 0.2670 0.7733 0.5878 0.7833 0.1972 0.6355 0.7945 0.1713 0.7320 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384365 -629.060567747795 3.16731 -2.59125 0.57606 13.68206 -11.93136 1.75070 6.10285 -5.89203 0.21081 1.85506 4.71519 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2859,-1.1042,-.6863;-1.4251,-.817,.0432;.847,-1.0937,.1144;-.4088,-2.2316,-1.435;-.0608,.081,-1.6863;-.8258,.2636,-2.243;.3414,.9844,-1.2875;-1.0371,-.2835,2.4417;.9213,2.1279,-.7765;.6194,2.307,.1669;.1213,2.4452,1.6479;.0024,1.5649,2.081;1.8742,2.0079,-.7446;.591,3.0016,2.2706;-.1416,-.0087,2.6597;.3994,-.5292,2.0535; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5902251644 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 2.003e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.048 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2859,-1.1042,-.6863;-1.4251,-.817,.0432;.847,-1.0937,.1144;-.4088,-2.2316,-1.435;-.0608,.081,-1.6863;-.8258,.2636,-2.243;.3414,.9844,-1.2875;-1.0371,-.2835,2.4417;.9213,2.1279,-.7765;.6194,2.307,.1669;.1213,2.4452,1.6479;.0024,1.5649,2.081;1.8742,2.0079,-.7446;.591,3.0016,2.2706;-.1416,-.0087,2.6597;.3994,-.5292,2.0535; -629.11131734 453.59022516 -1082.70154251 -1776.57589244 693.87434993 -1254.49168784 625.38037050 2.00596588 36.000024092403 36.000024092403 72.000048184806 -39.210038528380 -3.291255991462 -42.501294519842 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8366 -681.6113 -681.3609 -532.0938 -531.3961 -530.8724 -530.7763 -192.3888 -35.7288 -34.4942 -34.3139 -32.2819 -31.3603 -30.9835 -30.5066 -18.3075 -17.9007 -17.3795 -16.7824 -16.5468 -16.0464 -15.3082 -15.1377 -14.0916 -13.3667 -13.1628 -12.7232 -12.5597 -12.3270 -12.1543 -11.8870 -11.5739 -11.4383 -11.1364 -10.6740 -10.5709 2.4767 3.2995 3.6528 4.2116 5.7298 7.0399 7.2623 7.8622 8.2248 8.4449 9.3024 10.1470 10.3278 13.1891 14.1318 15.1836 21.7036 22.1911 22.5184 22.7952 23.2036 24.4212 24.7820 25.5305 26.3559 26.6174 27.4520 28.0539 29.0075 29.5815 30.0114 30.5717 30.9415 31.5231 31.8953 32.3656 32.5699 33.1020 33.1522 33.4749 33.7611 34.0603 34.6621 35.2312 35.6540 35.9294 36.5817 37.3407 37.4235 38.4239 39.5427 40.4882 41.0111 45.3507 45.4726 45.6855 46.8360 47.2463 47.3907 47.5613 47.8054 47.9782 48.0722 48.2848 48.4852 48.7260 48.9749 49.1592 49.5389 51.2381 51.7028 52.5884 53.0232 54.0822 56.3906 57.6441 65.4430 65.6339 67.2964 67.7177 68.6623 69.1351 69.9461 71.8006 72.4094 74.5542 76.6235 79.0477 80.8228 88.5139 88.8771 89.5372 269.6942 687.2321 691.0223 694.7444 696.6990 890.3394 891.7512 899.9116 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744592 -0.383948 -0.391282 -0.339652 -0.770398 0.476356 0.526390 0.447076 -0.875218 0.487038 -0.878957 0.466374 0.442281 0.430593 -0.842585 0.461341 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3839 9.3913 9.3397 8.7704 0.5236 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8426 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3839 -0.3913 -0.3397 -0.7704 0.4764 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8426 0.4613 3.5963 1.0252 1.0175 1.0802 1.8645 0.7564 0.7352 0.7896 1.6873 0.7886 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0252 1.0175 1.0802 1.8645 0.7564 0.7352 0.7896 1.6873 0.7886 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9665 0.9145 1.0462 0.6164 0.7478 0.4631 0.2670 0.7734 0.5877 0.7833 0.1973 0.6355 0.7945 0.1713 0.7319 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384386 -629.060561137655 3.17104 -2.59429 0.57674 13.68137 -11.93043 1.75094 6.10043 -5.89111 0.20932 1.85533 4.71587 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2857,-1.1044,-.6863;-1.425,-.8172,.043;.8472,-1.0937,.1142;-.4085,-2.2316,-1.4354;-.0609,.081,-1.6863;-.8264,.2639,-2.2423;.3413,.9841,-1.2871;-1.0373,-.2835,2.4412;.9214,2.1278,-.7766;.6194,2.307,.1667;.1214,2.4453,1.6478;.0025,1.565,2.081;1.8743,2.0077,-.7446;.5911,3.0017,2.2705;-.142,-.0087,2.6598;.3995,-.529,2.0539; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5846929199 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 2.003e-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 0.025 sec Total time needed 0.035 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2857,-1.1044,-.6863;-1.425,-.8172,.043;.8472,-1.0937,.1142;-.4085,-2.2316,-1.4354;-.0609,.081,-1.6863;-.8264,.2639,-2.2423;.3413,.9841,-1.2871;-1.0373,-.2835,2.4412;.9214,2.1278,-.7766;.6194,2.307,.1667;.1214,2.4453,1.6478;.0025,1.565,2.081;1.8743,2.0077,-.7446;.5911,3.0017,2.2705;-.142,-.0087,2.6598;.3995,-.529,2.0539; -629.11131975 453.58469292 -1082.69601267 -1776.56418869 693.86817602 -1254.49167201 625.38035226 2.00596592 36.000024040126 36.000024040126 72.000048080252 -39.210028051978 -3.291252884476 -42.501280936455 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8357 -681.6129 -681.3611 -532.0948 -531.3959 -530.8730 -530.7789 -192.3898 -35.7293 -34.4950 -34.3146 -32.2822 -31.3608 -30.9843 -30.5079 -18.3076 -17.9008 -17.3799 -16.7835 -16.5475 -16.0467 -15.3090 -15.1382 -14.0921 -13.3670 -13.1640 -12.7236 -12.5603 -12.3276 -12.1550 -11.8875 -11.5744 -11.4389 -11.1366 -10.6750 -10.5719 2.4762 3.2997 3.6525 4.2110 5.7283 7.0385 7.2622 7.8625 8.2237 8.4437 9.3014 10.1475 10.3266 13.1892 14.1314 15.1826 21.7032 22.1918 22.5179 22.7946 23.2027 24.4207 24.7814 25.5300 26.3551 26.6172 27.4519 28.0542 29.0067 29.5817 30.0105 30.5712 30.9398 31.5226 31.8945 32.3640 32.5702 33.1011 33.1515 33.4739 33.7607 34.0606 34.6609 35.2311 35.6544 35.9296 36.5810 37.3391 37.4217 38.4243 39.5421 40.4853 41.0096 45.3473 45.4687 45.6864 46.8359 47.2459 47.3896 47.5618 47.8057 47.9779 48.0719 48.2838 48.4865 48.7240 48.9727 49.1583 49.5382 51.2379 51.7027 52.5889 53.0229 54.0823 56.3899 57.6416 65.4410 65.6320 67.2968 67.7192 68.6623 69.1340 69.9474 71.8006 72.4076 74.5515 76.6219 79.0456 80.8220 88.5140 88.8746 89.5380 269.6937 687.2303 691.0209 694.7423 696.7005 890.3389 891.7512 899.9131 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744562 -0.383945 -0.391279 -0.339642 -0.770392 0.476363 0.526382 0.447087 -0.875210 0.487031 -0.878971 0.466375 0.442282 0.430603 -0.842577 0.461332 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3839 9.3913 9.3396 8.7704 0.5236 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8426 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3839 -0.3913 -0.3396 -0.7704 0.4764 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8426 0.4613 3.5963 1.0252 1.0175 1.0802 1.8645 0.7564 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0252 1.0175 1.0802 1.8645 0.7564 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9665 0.9146 1.0462 0.6165 0.7478 0.4631 0.2670 0.7733 0.5877 0.7833 0.1972 0.6355 0.7945 0.1713 0.7319 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384347 -629.060564335165 3.16982 -2.59315 0.57668 13.68215 -11.93123 1.75092 6.10230 -5.89178 0.21052 1.85543 4.71612 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2857,-1.1044,-.6863;-1.425,-.8172,.043;.8472,-1.0937,.1142;-.4085,-2.2316,-1.4354;-.0609,.081,-1.6863;-.8264,.2639,-2.2423;.3413,.9841,-1.2871;-1.0373,-.2835,2.4412;.9214,2.1278,-.7766;.6194,2.307,.1667;.1214,2.4453,1.6478;.0025,1.565,2.081;1.8743,2.0077,-.7446;.5911,3.0017,2.2705;-.142,-.0087,2.6598;.3995,-.529,2.0539; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.5846929199 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 2.003e-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 0.012 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2857,-1.1044,-.6863;-1.425,-.8172,.043;.8472,-1.0937,.1142;-.4085,-2.2316,-1.4354;-.0609,.081,-1.6863;-.8264,.2639,-2.2423;.3413,.9841,-1.2871;-1.0373,-.2835,2.4412;.9214,2.1278,-.7766;.6194,2.307,.1667;.1214,2.4453,1.6478;.0025,1.565,2.081;1.8743,2.0077,-.7446;.5911,3.0017,2.2705;-.142,-.0087,2.6598;.3995,-.529,2.0539; -629.11132179 453.58469292 -1082.69601471 -1776.56423822 693.86822350 -1254.49174310 625.38042131 2.00596581 36.000024042223 36.000024042223 72.000048084445 -39.210028976899 -3.291253369158 -42.501282346058 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8372 -681.6121 -681.3610 -532.0936 -531.3964 -530.8732 -530.7773 -192.3889 -35.7292 -34.4949 -34.3143 -32.2817 -31.3605 -30.9842 -30.5074 -18.3072 -17.9004 -17.3797 -16.7830 -16.5474 -16.0465 -15.3087 -15.1381 -14.0919 -13.3670 -13.1637 -12.7236 -12.5602 -12.3273 -12.1550 -11.8874 -11.5741 -11.4388 -11.1364 -10.6746 -10.5716 2.4764 3.2998 3.6525 4.2111 5.7285 7.0388 7.2624 7.8626 8.2240 8.4441 9.3018 10.1478 10.3271 13.1897 14.1319 15.1830 21.7034 22.1920 22.5181 22.7948 23.2029 24.4209 24.7818 25.5302 26.3555 26.6173 27.4521 28.0544 29.0069 29.5818 30.0107 30.5714 30.9400 31.5228 31.8947 32.3644 32.5704 33.1013 33.1516 33.4742 33.7610 34.0608 34.6610 35.2312 35.6546 35.9297 36.5812 37.3392 37.4220 38.4245 39.5422 40.4853 41.0098 45.3476 45.4689 45.6868 46.8361 47.2460 47.3897 47.5621 47.8060 47.9782 48.0723 48.2842 48.4869 48.7242 48.9729 49.1588 49.5384 51.2382 51.7028 52.5892 53.0232 54.0824 56.3903 57.6422 65.4412 65.6324 67.2972 67.7196 68.6625 69.1345 69.9479 71.8010 72.4077 74.5519 76.6221 79.0460 80.8225 88.5144 88.8750 89.5383 269.6945 687.2307 691.0210 694.7433 696.7008 890.3386 891.7512 899.9130 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.744570 -0.383947 -0.391287 -0.339646 -0.770381 0.476359 0.526379 0.447090 -0.875214 0.487030 -0.878962 0.466369 0.442284 0.430601 -0.842575 0.461329 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2554 9.3839 9.3913 9.3396 8.7704 0.5236 0.4736 0.5529 8.8752 0.5130 8.8790 0.5336 0.5577 0.5694 8.8426 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7446 -0.3839 -0.3913 -0.3396 -0.7704 0.4764 0.5264 0.4471 -0.8752 0.4870 -0.8790 0.4664 0.4423 0.4306 -0.8426 0.4613 3.5963 1.0252 1.0175 1.0802 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 3.5963 1.0252 1.0175 1.0802 1.8645 0.7565 0.7352 0.7896 1.6874 0.7887 1.6598 0.8078 0.7869 0.7964 1.7177 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9665 0.9146 1.0462 0.6165 0.7478 0.4631 0.2670 0.7733 0.5877 0.7833 0.1973 0.6355 0.7945 0.1713 0.7319 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 10 10 11 10 13 11 14 14 15 -0.005384347 -629.060566380038 3.16982 -2.59317 0.57665 13.68215 -11.93121 1.75094 6.10230 -5.89181 0.21049 1.85543 4.71613