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:.3756,-.7423,.3238;1.6129,-1.1243,.7769;.1994,-1.0236,-1.0223;-.6618,-1.2516,1.0732;.3181,.8031,.5;1.1951,1.2488,.3545;-.4335,1.2585,-.0206;-2.3207,-1.1641,-1.2196;-1.6383,1.7437,-.818;-2.241,.961,-.8027;2.762,1.7312,.1859;3.1214,1.9854,1.0408;-1.4128,1.8771,-1.7431;3.2027,.9073,-.0407;-2.9335,-.6265,-.7075;-2.7446,-.891,.1993; 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 454.4386845038 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 2.050e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.103 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:.3756,-.7423,.3238;1.6129,-1.1243,.7769;.1994,-1.0236,-1.0223;-.6618,-1.2516,1.0732;.3181,.8031,.5;1.1951,1.2488,.3545;-.4335,1.2585,-.0206;-2.3207,-1.1641,-1.2196;-1.6383,1.7437,-.818;-2.241,.961,-.8027;2.762,1.7312,.1859;3.1214,1.9854,1.0408;-1.4128,1.8771,-1.7431;3.2027,.9073,-.0407;-2.9335,-.6265,-.7075;-2.7446,-.891,.1993; -629.11203812 454.43868450 -1083.55072262 -1778.41894382 694.86822120 -1254.48924319 625.37720508 2.00597213 35.999996409436 35.999996409436 71.999992818871 -39.206753966876 -3.288603215690 -42.495357182566 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 -681.4275 -681.4174 -681.4142 -531.8214 -531.6258 -531.0641 -530.9354 -192.1649 -35.5238 -34.2627 -34.1699 -32.0604 -31.6228 -31.1105 -30.7038 -18.0572 -17.5685 -17.5472 -16.8623 -16.5443 -15.8181 -15.1499 -14.9388 -13.8778 -13.4946 -13.0371 -12.8177 -12.4840 -12.4141 -11.9896 -11.7878 -11.4940 -11.2974 -11.2474 -10.8719 -10.5490 2.3440 2.8923 4.0539 4.6568 5.4836 6.1244 7.2972 7.7788 8.0065 8.3230 9.3146 9.9048 10.6526 13.2976 14.3567 15.2899 21.4921 22.0141 22.5662 23.3351 24.2228 24.7958 24.9734 25.4460 26.1077 26.6254 27.2856 28.0488 29.4623 29.8787 30.1481 30.3506 30.6145 31.0214 31.4140 31.8272 32.8059 32.9649 33.4528 34.0040 34.3025 34.5755 35.0853 35.2742 35.7321 36.1866 36.9995 37.2195 37.5532 38.0128 39.7918 39.9844 40.9918 45.3090 45.5822 45.7103 46.6576 46.8550 47.1207 47.4346 47.6103 47.7168 47.9817 48.1039 48.3619 48.6734 48.7986 49.1402 49.4910 51.5880 52.0151 52.5778 53.8560 54.8949 57.6697 58.2768 63.7435 64.8101 67.0768 67.2406 67.6928 69.6124 70.0548 71.9228 72.2685 73.6363 73.9645 77.9259 81.3173 88.6299 89.0246 89.5670 270.0249 687.1285 688.3569 692.8442 697.0093 890.8476 891.9817 900.1704 -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 0.725741 -0.370854 -0.389029 -0.375172 -0.810213 0.504143 0.510315 0.447790 -0.857427 0.467212 -0.815218 0.446346 0.434365 0.456883 -0.829053 0.454169 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 4.2743 9.3709 9.3890 9.3752 8.8102 0.4959 0.4897 0.5522 8.8574 0.5328 8.8152 0.5537 0.5656 0.5431 8.8291 0.5458 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 0.7257 -0.3709 -0.3890 -0.3752 -0.8102 0.5041 0.5103 0.4478 -0.8574 0.4672 -0.8152 0.4463 0.4344 0.4569 -0.8291 0.4542 3.6313 1.0392 1.0179 1.0365 1.8278 0.7671 0.7634 0.7898 1.7036 0.8055 1.7391 0.7821 0.7930 0.7777 1.7294 0.7888 3.6313 1.0392 1.0179 1.0365 1.8278 0.7671 0.7634 0.7898 1.7036 0.8055 1.7391 0.7821 0.7930 0.7777 1.7294 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9908 0.9602 0.9661 0.6462 0.5958 0.5356 0.1670 0.2226 0.7705 0.6466 0.7912 0.1584 0.7821 0.7668 0.7578 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005457871 -629.061487043302 -2.91589 3.76317 0.84728 9.79497 -8.60102 1.19395 -3.22049 2.79086 -0.42963 1.52577 3.87820 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:.3762,-.7419,.3257;1.6151,-1.1227,.7772;.1996,-1.0243,-1.0202;-.6596,-1.253,1.0771;.3184,.8037,.4992;1.196,1.2486,.351;-.4329,1.258,-.0233;-2.3228,-1.1655,-1.2217;-1.6393,1.7443,-.8168;-2.2392,.9598,-.8034;2.7637,1.7312,.1834;3.1168,1.9847,1.0404;-1.4178,1.8834,-1.741;3.2006,.9022,-.0364;-2.9331,-.6262,-.7088;-2.7407,-.8897,.1975; 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 454.3490036352 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 2.056e-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 0.084 sec Total time needed 0.096 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:.3762,-.7419,.3257;1.6151,-1.1227,.7772;.1996,-1.0243,-1.0202;-.6596,-1.253,1.0771;.3184,.8037,.4992;1.196,1.2486,.351;-.4329,1.258,-.0233;-2.3228,-1.1655,-1.2217;-1.6393,1.7443,-.8168;-2.2392,.9598,-.8034;2.7637,1.7312,.1834;3.1168,1.9847,1.0404;-1.4178,1.8834,-1.741;3.2006,.9022,-.0364;-2.9331,-.6262,-.7088;-2.7407,-.8897,.1975; -629.11204869 454.34900364 -1083.46105233 -1778.22926543 694.76821311 -1254.48819270 625.37614401 2.00597385 35.999996553058 35.999996553058 71.999993106115 -39.206586097559 -3.288561630114 -42.495147727673 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 -681.4344 -681.4220 -681.4184 -531.8240 -531.6354 -531.0625 -530.9419 -192.1738 -35.5242 -34.2630 -34.1730 -32.0629 -31.6261 -31.1203 -30.7141 -18.0589 -17.5709 -17.5430 -16.8743 -16.5484 -15.8199 -15.1524 -14.9390 -13.8765 -13.5013 -13.0446 -12.8216 -12.4882 -12.4210 -11.9934 -11.7913 -11.4954 -11.3015 -11.2518 -10.8775 -10.5576 2.3454 2.8927 4.0529 4.6572 5.4788 6.1167 7.2961 7.7811 7.9965 8.3248 9.3049 9.8982 10.6505 13.2873 14.3401 15.2739 21.4874 22.0141 22.5657 23.3298 24.2268 24.7928 24.9771 25.4414 26.1108 26.6268 27.2902 28.0494 29.4590 29.8693 30.1354 30.3430 30.6154 31.0114 31.4189 31.8358 32.8033 32.9596 33.4461 34.0034 34.3014 34.5686 35.0838 35.2703 35.7376 36.1912 36.9957 37.2163 37.5459 38.0028 39.7925 39.9719 40.9720 45.3041 45.5723 45.6921 46.6504 46.8453 47.1211 47.4322 47.6029 47.7124 47.9773 48.0985 48.3560 48.6690 48.7969 49.1165 49.4661 51.5817 52.0164 52.5680 53.8544 54.8945 57.6478 58.2693 63.7251 64.8130 67.0517 67.2348 67.7491 69.5946 70.0395 71.9099 72.2657 73.6543 73.9423 77.9030 81.3056 88.6274 88.9990 89.5354 270.0017 687.1304 688.3627 692.8670 697.0106 890.8323 891.9641 900.1504 -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 0.726544 -0.371475 -0.389011 -0.375458 -0.810172 0.503860 0.510325 0.447747 -0.857520 0.467177 -0.815028 0.446318 0.434460 0.456898 -0.828904 0.454238 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 4.2735 9.3715 9.3890 9.3755 8.8102 0.4961 0.4897 0.5523 8.8575 0.5328 8.8150 0.5537 0.5655 0.5431 8.8289 0.5458 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 0.7265 -0.3715 -0.3890 -0.3755 -0.8102 0.5039 0.5103 0.4477 -0.8575 0.4672 -0.8150 0.4463 0.4345 0.4569 -0.8289 0.4542 3.6303 1.0385 1.0179 1.0363 1.8279 0.7675 0.7633 0.7897 1.7034 0.8056 1.7396 0.7820 0.7929 0.7778 1.7297 0.7887 3.6303 1.0385 1.0179 1.0363 1.8279 0.7675 0.7633 0.7897 1.7034 0.8056 1.7396 0.7820 0.7929 0.7778 1.7297 0.7887 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9898 0.9603 0.9658 0.6465 0.5956 0.5353 0.1676 0.2228 0.7707 0.6464 0.7911 0.1586 0.7821 0.7666 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005457561 -629.061519035766 -2.93014 3.76606 0.83592 9.79315 -8.60115 1.19200 -3.23464 2.80252 -0.43212 1.51867 3.86015 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:.3775,-.7404,.3276;1.6186,-1.1182,.7792;.2009,-1.0254,-1.0176;-.6562,-1.2535,1.082;.3176,.8052,.4984;1.1956,1.2492,.3462;-.4337,1.2585,-.0256;-2.3253,-1.1686,-1.2261;-1.6406,1.7457,-.8155;-2.2385,.9599,-.8051;2.7645,1.7262,.1789;3.1093,1.9834,1.0378;-1.4271,1.8961,-1.7391;3.1978,.891,-.0281;-2.9286,-.6257,-.7088;-2.7307,-.8908,.1958; 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 454.3815786541 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 2.063e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.088 sec Total time needed 0.125 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:.3775,-.7404,.3276;1.6186,-1.1182,.7792;.2009,-1.0254,-1.0176;-.6562,-1.2535,1.082;.3176,.8052,.4984;1.1956,1.2492,.3462;-.4337,1.2585,-.0256;-2.3253,-1.1686,-1.2261;-1.6406,1.7457,-.8155;-2.2385,.9599,-.8051;2.7645,1.7262,.1789;3.1093,1.9834,1.0378;-1.4271,1.8961,-1.7391;3.1978,.891,-.0281;-2.9286,-.6257,-.7088;-2.7307,-.8908,.1958; -629.11211469 454.38157865 -1083.49369335 -1778.29438733 694.80069398 -1254.48385963 625.37174494 2.00598103 35.999995514906 35.999995514906 71.999991029812 -39.206118363222 -3.288552610707 -42.494670973929 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 -681.4354 -681.4222 -681.4167 -531.8173 -531.6330 -531.0659 -530.9472 -192.1790 -35.5187 -34.2575 -34.1720 -32.0593 -31.6220 -31.1247 -30.7193 -18.0539 -17.5694 -17.5303 -16.8863 -16.5489 -15.8170 -15.1494 -14.9341 -13.8736 -13.5074 -13.0477 -12.8176 -12.4886 -12.4216 -11.9920 -11.7901 -11.4899 -11.3015 -11.2513 -10.8810 -10.5614 2.3522 2.8954 4.0487 4.6634 5.4783 6.1185 7.2976 7.7865 7.9878 8.3307 9.3036 9.8986 10.6539 13.2834 14.3228 15.2565 21.4798 22.0180 22.5703 23.3260 24.2381 24.7881 24.9707 25.4407 26.1151 26.6272 27.2998 28.0423 29.4654 29.8721 30.1290 30.3357 30.6158 31.0063 31.4312 31.8518 32.8072 32.9551 33.4429 34.0039 34.3020 34.5652 35.0865 35.2693 35.7520 36.2101 37.0007 37.2174 37.5459 37.9820 39.8057 39.9673 40.9617 45.3011 45.5581 45.6748 46.6437 46.8408 47.1253 47.4354 47.6039 47.7128 47.9775 48.0987 48.3474 48.6664 48.8034 49.0921 49.4578 51.5826 52.0274 52.5622 53.8503 54.8911 57.6332 58.2699 63.7051 64.8143 67.0348 67.2289 67.8113 69.5786 70.0232 71.9057 72.2564 73.6641 73.9311 77.9015 81.3066 88.6285 88.9779 89.5002 269.9839 687.1383 688.3713 692.8731 697.0219 890.8228 891.9471 900.1334 -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 0.727546 -0.372577 -0.388745 -0.375809 -0.809939 0.503522 0.510463 0.447651 -0.858152 0.467524 -0.814731 0.446116 0.434672 0.456964 -0.829030 0.454524 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 4.2725 9.3726 9.3887 9.3758 8.8099 0.4965 0.4895 0.5523 8.8582 0.5325 8.8147 0.5539 0.5653 0.5430 8.8290 0.5455 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 0.7275 -0.3726 -0.3887 -0.3758 -0.8099 0.5035 0.5105 0.4477 -0.8582 0.4675 -0.8147 0.4461 0.4347 0.4570 -0.8290 0.4545 3.6291 1.0371 1.0184 1.0361 1.8283 0.7677 0.7632 0.7896 1.7026 0.8052 1.7402 0.7822 0.7928 0.7780 1.7295 0.7886 3.6291 1.0371 1.0184 1.0361 1.8283 0.7677 0.7632 0.7896 1.7026 0.8052 1.7402 0.7822 0.7928 0.7780 1.7295 0.7886 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9878 0.9610 0.9650 0.6473 0.5954 0.5351 0.1682 0.2228 0.7711 0.6460 0.7910 0.1586 0.7823 0.7662 0.7571 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005458930 -629.061553719203 -2.95639 3.77141 0.81502 9.78537 -8.59292 1.19245 -3.25535 2.81623 -0.43912 1.50964 3.83721 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:.3788,-.7384,.3288;1.6208,-1.1124,.7831;.2043,-1.0282,-1.0154;-.6538,-1.2522,1.0844;.3161,.8071,.4957;1.1944,1.2497,.3398;-.4348,1.2592,-.0302;-2.3263,-1.1688,-1.2311;-1.6443,1.7474,-.8133;-2.2376,.9579,-.8077;2.7648,1.7188,.1753;3.1033,1.9821,1.0351;-1.4382,1.9121,-1.7365;3.193,.8775,-.0176;-2.925,-.6277,-.7066;-2.7144,-.8912,.196; 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 454.4998776216 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 2.065e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.160 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:.3788,-.7384,.3288;1.6208,-1.1124,.7831;.2043,-1.0282,-1.0154;-.6538,-1.2522,1.0844;.3161,.8071,.4957;1.1944,1.2497,.3398;-.4348,1.2592,-.0302;-2.3263,-1.1688,-1.2311;-1.6443,1.7474,-.8133;-2.2376,.9579,-.8077;2.7648,1.7188,.1753;3.1033,1.9821,1.0351;-1.4382,1.9121,-1.7365;3.193,.8775,-.0176;-2.925,-.6277,-.7066;-2.7144,-.8912,.196; -629.11224890 454.49987762 -1083.61212652 -1778.52309764 694.91097112 -1254.48271053 625.37046163 2.00598331 35.999997471861 35.999997471861 71.999994943722 -39.205853835417 -3.288599013035 -42.494452848451 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 -681.4439 -681.4273 -681.4239 -531.8176 -531.6404 -531.0707 -530.9484 -192.1855 -35.5243 -34.2611 -34.1796 -32.0625 -31.6223 -31.1257 -30.7196 -18.0585 -17.5758 -17.5232 -16.8940 -16.5486 -15.8233 -15.1552 -14.9383 -13.8737 -13.5073 -13.0545 -12.8202 -12.4927 -12.4270 -11.9978 -11.7945 -11.4890 -11.3078 -11.2574 -10.8844 -10.5664 2.3581 2.8927 4.0410 4.6712 5.4808 6.1226 7.2983 7.7887 7.9764 8.3392 9.3042 9.8984 10.6559 13.2811 14.3116 15.2477 21.4651 22.0238 22.5754 23.3267 24.2537 24.7763 24.9535 25.4357 26.1127 26.6227 27.3046 28.0315 29.4602 29.8670 30.1195 30.3211 30.6143 31.0020 31.4455 31.8549 32.8065 32.9428 33.4340 33.9934 34.2990 34.5566 35.0850 35.2659 35.7638 36.2270 37.0033 37.2286 37.5498 37.9626 39.8633 39.9724 40.9570 45.2937 45.5508 45.6730 46.6384 46.8367 47.1299 47.4392 47.6033 47.7092 47.9815 48.0982 48.3526 48.6623 48.8128 49.0827 49.4551 51.5886 52.0435 52.5520 53.8382 54.8859 57.6121 58.2786 63.6910 64.8165 67.0297 67.2279 67.8570 69.5658 70.0074 71.9102 72.2410 73.6480 73.9230 77.9010 81.3176 88.6299 88.9713 89.4809 269.9801 687.1455 688.3853 692.8926 697.0318 890.8181 891.9361 900.1219 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 0.727754 -0.373291 -0.388260 -0.375750 -0.809754 0.503406 0.510429 0.447359 -0.858330 0.467439 -0.814811 0.446011 0.434724 0.457193 -0.829107 0.454987 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 4.2722 9.3733 9.3883 9.3758 8.8098 0.4966 0.4896 0.5526 8.8583 0.5326 8.8148 0.5540 0.5653 0.5428 8.8291 0.5450 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 0.7278 -0.3733 -0.3883 -0.3758 -0.8098 0.5034 0.5104 0.4474 -0.8583 0.4674 -0.8148 0.4460 0.4347 0.4572 -0.8291 0.4550 3.6288 1.0362 1.0191 1.0363 1.8285 0.7677 0.7632 0.7897 1.7021 0.8053 1.7404 0.7822 0.7928 0.7781 1.7296 0.7886 3.6288 1.0362 1.0191 1.0363 1.8285 0.7677 0.7632 0.7897 1.7021 0.8053 1.7404 0.7822 0.7928 0.7781 1.7296 0.7886 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9862 0.9620 0.9642 0.6481 0.5952 0.5346 0.1687 0.2232 0.7716 0.6454 0.7909 0.1592 0.7824 0.7656 0.7558 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005462459 -629.061576463554 -2.97637 3.78098 0.80461 9.77955 -8.57949 1.20006 -3.27549 2.82680 -0.44869 1.51289 3.84547 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:.3796,-.7365,.3285;1.6215,-1.1079,.7853;.2072,-1.0292,-1.015;-.6532,-1.2498,1.0838;.3148,.8088,.4926;1.193,1.2509,.3354;-.4373,1.2612,-.0317;-2.3267,-1.1706,-1.2349;-1.647,1.7493,-.813;-2.2402,.9595,-.8063;2.7651,1.7116,.1743;3.1018,1.9815,1.033;-1.4467,1.9193,-1.7365;3.1884,.8661,-.0084;-2.919,-.6285,-.7039;-2.7003,-.893,.1965; 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 454.7285965928 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 2.063e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.143 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:.3796,-.7365,.3285;1.6215,-1.1079,.7853;.2072,-1.0292,-1.015;-.6532,-1.2498,1.0838;.3148,.8088,.4926;1.193,1.2509,.3354;-.4373,1.2612,-.0317;-2.3267,-1.1706,-1.2349;-1.647,1.7493,-.813;-2.2402,.9595,-.8063;2.7651,1.7116,.1743;3.1018,1.9815,1.033;-1.4467,1.9193,-1.7365;3.1884,.8661,-.0084;-2.919,-.6285,-.7039;-2.7003,-.893,.1965; -629.11239326 454.72859659 -1083.84098986 -1778.98193476 695.14094491 -1254.48581434 625.37342107 2.00597878 35.999998753722 35.999998753722 71.999997507443 -39.206266873327 -3.288729432335 -42.494996305662 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 -681.4528 -681.4333 -681.4198 -531.8118 -531.6358 -531.0656 -530.9453 -192.1845 -35.5290 -34.2677 -34.1814 -32.0603 -31.6179 -31.1217 -30.7145 -18.0617 -17.5789 -17.5194 -16.8977 -16.5461 -15.8257 -15.1585 -14.9429 -13.8704 -13.5069 -13.0541 -12.8165 -12.4960 -12.4255 -12.0013 -11.7971 -11.4842 -11.3105 -11.2562 -10.8828 -10.5606 2.3684 2.8984 4.0434 4.6837 5.4883 6.1340 7.3001 7.7926 7.9738 8.3512 9.3129 9.9072 10.6601 13.2847 14.3168 15.2492 21.4503 22.0246 22.5901 23.3292 24.2654 24.7699 24.9448 25.4382 26.1074 26.6208 27.3080 28.0217 29.4665 29.8723 30.1257 30.3125 30.6208 31.0035 31.4674 31.8647 32.8093 32.9419 33.4338 33.9871 34.2940 34.5552 35.0785 35.2683 35.7747 36.2415 37.0103 37.2419 37.5534 37.9502 39.9062 39.9857 40.9727 45.2981 45.5538 45.6764 46.6425 46.8434 47.1347 47.4448 47.6115 47.7145 47.9825 48.1079 48.3528 48.6693 48.8244 49.0859 49.4677 51.5983 52.0557 52.5517 53.8212 54.8843 57.6214 58.2896 63.6962 64.8235 67.0345 67.2373 67.8653 69.5686 70.0077 71.9359 72.2481 73.6512 73.9267 77.9203 81.3359 88.6382 88.9753 89.4889 269.9949 687.1632 688.3928 692.8781 697.0356 890.8242 891.9384 900.1287 -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 0.727638 -0.373462 -0.387787 -0.375693 -0.809757 0.503444 0.510541 0.447209 -0.858661 0.467682 -0.815101 0.445924 0.434811 0.457419 -0.829596 0.455389 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 4.2724 9.3735 9.3878 9.3757 8.8098 0.4966 0.4895 0.5528 8.8587 0.5323 8.8151 0.5541 0.5652 0.5426 8.8296 0.5446 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 0.7276 -0.3735 -0.3878 -0.3757 -0.8098 0.5034 0.5105 0.4472 -0.8587 0.4677 -0.8151 0.4459 0.4348 0.4574 -0.8296 0.4554 3.6288 1.0360 1.0197 1.0365 1.8285 0.7675 0.7631 0.7898 1.7017 0.8050 1.7401 0.7823 0.7927 0.7782 1.7292 0.7887 3.6288 1.0360 1.0197 1.0365 1.8285 0.7675 0.7631 0.7898 1.7017 0.8050 1.7401 0.7823 0.7927 0.7782 1.7292 0.7887 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9855 0.9630 0.9634 0.6486 0.5950 0.5343 0.1688 0.2233 0.7719 0.6451 0.7908 0.1592 0.7825 0.7650 0.7547 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005466733 -629.061583606237 -2.99105 3.78442 0.79337 9.76724 -8.56617 1.20107 -3.27830 2.82719 -0.45111 1.50848 3.83424 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:.3799,-.7353,.3273;1.6211,-1.1058,.7857;.2093,-1.0295,-1.0161;-.6536,-1.248,1.0819;.3141,.81,.4902;1.1923,1.2527,.3355;-.4384,1.2623,-.0335;-2.3272,-1.1688,-1.236;-1.6499,1.75,-.8129;-2.2422,.9594,-.8061;2.766,1.7083,.1754;3.1043,1.982,1.0321;-1.4485,1.9188,-1.7361;3.1865,.8609,-.0037;-2.9183,-.6295,-.7013;-2.6943,-.895,.1975; 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 454.8038124202 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 2.062e-02 Time for diagonalization 0.052 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.184 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:.3799,-.7353,.3273;1.6211,-1.1058,.7857;.2093,-1.0295,-1.0161;-.6536,-1.248,1.0819;.3141,.81,.4902;1.1923,1.2527,.3355;-.4384,1.2623,-.0335;-2.3272,-1.1688,-1.236;-1.6499,1.75,-.8129;-2.2422,.9594,-.8061;2.766,1.7083,.1754;3.1043,1.982,1.0321;-1.4485,1.9188,-1.7361;3.1865,.8609,-.0037;-2.9183,-.6295,-.7013;-2.6943,-.895,.1975; -629.11244972 454.80381242 -1083.91626214 -1779.12593287 695.20967073 -1254.48691348 625.37446376 2.00597720 36.000000004837 36.000000004837 72.000000009673 -39.206477618316 -3.288781822964 -42.495259441280 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 -681.4547 -681.4368 -681.4229 -531.8055 -531.6370 -531.0676 -530.9410 -192.1872 -35.5338 -34.2730 -34.1846 -32.0602 -31.6179 -31.1227 -30.7157 -18.0674 -17.5829 -17.5199 -16.8996 -16.5457 -15.8292 -15.1624 -14.9474 -13.8680 -13.5063 -13.0539 -12.8198 -12.4991 -12.4269 -12.0052 -11.8008 -11.4836 -11.3138 -11.2567 -10.8844 -10.5596 2.3725 2.9003 4.0477 4.6898 5.4927 6.1346 7.3006 7.7909 7.9729 8.3529 9.3139 9.9055 10.6587 13.2830 14.3207 15.2485 21.4431 22.0189 22.6003 23.3338 24.2646 24.7693 24.9452 25.4379 26.1016 26.6220 27.3102 28.0228 29.4646 29.8684 30.1302 30.3064 30.6207 31.0067 31.4793 31.8589 32.8100 32.9450 33.4320 33.9814 34.2886 34.5512 35.0726 35.2673 35.7750 36.2426 37.0098 37.2476 37.5529 37.9454 39.9323 39.9998 40.9820 45.2975 45.5568 45.6763 46.6459 46.8485 47.1366 47.4466 47.6105 47.7130 47.9837 48.1092 48.3542 48.6698 48.8242 49.0877 49.4745 51.6010 52.0587 52.5480 53.8010 54.8789 57.6177 58.2898 63.7033 64.8319 67.0256 67.2337 67.8704 69.5648 70.0089 71.9554 72.2535 73.6501 73.9312 77.9145 81.3372 88.6384 88.9746 89.4952 269.9986 687.1724 688.3966 692.8732 697.0281 890.8220 891.9421 900.1289 -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 0.727549 -0.373231 -0.387655 -0.375639 -0.809800 0.503485 0.510470 0.447000 -0.858514 0.467605 -0.815282 0.445873 0.434752 0.457502 -0.829695 0.455580 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 4.2725 9.3732 9.3877 9.3756 8.8098 0.4965 0.4895 0.5530 8.8585 0.5324 8.8153 0.5541 0.5652 0.5425 8.8297 0.5444 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 0.7275 -0.3732 -0.3877 -0.3756 -0.8098 0.5035 0.5105 0.4470 -0.8585 0.4676 -0.8153 0.4459 0.4348 0.4575 -0.8297 0.4556 3.6288 1.0363 1.0199 1.0367 1.8283 0.7675 0.7632 0.7899 1.7019 0.8051 1.7399 0.7824 0.7928 0.7782 1.7291 0.7887 3.6288 1.0363 1.0199 1.0367 1.8283 0.7675 0.7632 0.7899 1.7019 0.8051 1.7399 0.7824 0.7928 0.7782 1.7291 0.7887 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9856 0.9633 0.9629 0.6486 0.5951 0.5342 0.1688 0.2235 0.7722 0.6451 0.7909 0.1593 0.7825 0.7648 0.7542 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005468480 -629.061582390480 -2.99210 3.78852 0.79642 9.75952 -8.55810 1.20142 -3.27166 2.82104 -0.45062 1.51022 3.83866 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:.3803,-.7341,.3258;1.6216,-1.1046,.7835;.2088,-1.0288,-1.0173;-.6529,-1.2466,1.0815;.3145,.8113,.4881;1.1927,1.2544,.3344;-.4391,1.2634,-.034;-2.3288,-1.1686,-1.2366;-1.6515,1.7499,-.8132;-2.2437,.9593,-.8039;2.7679,1.7074,.1774;3.107,1.9825,1.0333;-1.4496,1.9149,-1.7371;3.1852,.8578,.0008;-2.9192,-.6302,-.7004;-2.6921,-.8952,.1977; 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 454.8000063549 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 2.062e-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 0.013 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:.3803,-.7341,.3258;1.6216,-1.1046,.7835;.2088,-1.0288,-1.0173;-.6529,-1.2466,1.0815;.3145,.8113,.4881;1.1927,1.2544,.3344;-.4391,1.2634,-.034;-2.3288,-1.1686,-1.2366;-1.6515,1.7499,-.8132;-2.2437,.9593,-.8039;2.7679,1.7074,.1774;3.107,1.9825,1.0333;-1.4496,1.9149,-1.7371;3.1852,.8578,.0008;-2.9192,-.6302,-.7004;-2.6921,-.8952,.1977; -629.11247254 454.80000635 -1083.91247889 -1779.11357024 695.20109135 -1254.48651475 625.37404221 2.00597791 36.000000322557 36.000000322557 72.000000645115 -39.206408906849 -3.288775528264 -42.495184435112 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 -681.4581 -681.4421 -681.4251 -531.8035 -531.6400 -531.0700 -530.9415 -192.1910 -35.5373 -34.2775 -34.1870 -32.0598 -31.6175 -31.1243 -30.7170 -18.0739 -17.5860 -17.5173 -16.8991 -16.5462 -15.8317 -15.1655 -14.9510 -13.8657 -13.5076 -13.0546 -12.8234 -12.5027 -12.4289 -12.0090 -11.8048 -11.4832 -11.3171 -11.2583 -10.8856 -10.5603 2.3741 2.8986 4.0481 4.6925 5.4916 6.1309 7.3000 7.7873 7.9706 8.3522 9.3129 9.9019 10.6570 13.2783 14.3206 15.2448 21.4329 22.0124 22.6056 23.3320 24.2602 24.7667 24.9481 25.4360 26.0988 26.6214 27.3112 28.0246 29.4613 29.8602 30.1301 30.2995 30.6238 31.0038 31.4903 31.8546 32.8096 32.9491 33.4297 33.9795 34.2815 34.5478 35.0628 35.2666 35.7730 36.2416 37.0080 37.2508 37.5491 37.9427 39.9407 40.0026 40.9861 45.2965 45.5568 45.6740 46.6473 46.8522 47.1392 47.4469 47.6083 47.7119 47.9792 48.1107 48.3531 48.6690 48.8218 49.0835 49.4728 51.5993 52.0574 52.5446 53.7867 54.8712 57.6133 58.2865 63.7017 64.8341 67.0147 67.2262 67.8491 69.5591 70.0052 71.9580 72.2604 73.6473 73.9247 77.9053 81.3321 88.6357 88.9704 89.4923 269.9952 687.1753 688.3956 692.8689 697.0168 890.8160 891.9402 900.1237 -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 0.727675 -0.373106 -0.387615 -0.375734 -0.809883 0.503518 0.510493 0.446922 -0.858410 0.467539 -0.815435 0.445858 0.434743 0.457528 -0.829698 0.455605 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 4.2723 9.3731 9.3876 9.3757 8.8099 0.4965 0.4895 0.5531 8.8584 0.5325 8.8154 0.5541 0.5653 0.5425 8.8297 0.5444 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 0.7277 -0.3731 -0.3876 -0.3757 -0.8099 0.5035 0.5105 0.4469 -0.8584 0.4675 -0.8154 0.4459 0.4347 0.4575 -0.8297 0.4556 3.6286 1.0365 1.0199 1.0366 1.8282 0.7675 0.7632 0.7899 1.7021 0.8052 1.7397 0.7824 0.7928 0.7783 1.7292 0.7888 3.6286 1.0365 1.0199 1.0366 1.8282 0.7675 0.7632 0.7899 1.7021 0.8052 1.7397 0.7824 0.7928 0.7783 1.7292 0.7888 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9856 0.9635 0.9626 0.6485 0.5951 0.5341 0.1688 0.2236 0.7723 0.6452 0.7909 0.1593 0.7825 0.7646 0.7540 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005468974 -629.061584733095 -2.99420 3.79055 0.79636 9.74986 -8.55159 1.19827 -3.26018 2.81334 -0.44684 1.50655 3.82935 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:.3803,-.7341,.3258;1.6216,-1.1046,.7835;.2088,-1.0288,-1.0173;-.6529,-1.2466,1.0815;.3145,.8113,.4881;1.1927,1.2544,.3344;-.4391,1.2634,-.034;-2.3288,-1.1686,-1.2366;-1.6515,1.7499,-.8132;-2.2437,.9593,-.8039;2.7679,1.7074,.1774;3.107,1.9825,1.0333;-1.4496,1.9149,-1.7371;3.1852,.8578,.0008;-2.9192,-.6302,-.7004;-2.6921,-.8952,.1977; 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 454.8000063549 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 2.062e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.121 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:.3803,-.7341,.3258;1.6216,-1.1046,.7835;.2088,-1.0288,-1.0173;-.6529,-1.2466,1.0815;.3145,.8113,.4881;1.1927,1.2544,.3344;-.4391,1.2634,-.034;-2.3288,-1.1686,-1.2366;-1.6515,1.7499,-.8132;-2.2437,.9593,-.8039;2.7679,1.7074,.1774;3.107,1.9825,1.0333;-1.4496,1.9149,-1.7371;3.1852,.8578,.0008;-2.9192,-.6302,-.7004;-2.6921,-.8952,.1977; -629.11247452 454.80000635 -1083.91248088 -1779.11374216 695.20126128 -1254.48665098 625.37417646 2.00597770 36.000000322620 36.000000322620 72.000000645240 -39.206412566577 -3.288775602618 -42.495188169195 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 -681.4583 -681.4429 -681.4245 -531.8038 -531.6415 -531.0692 -530.9415 -192.1909 -35.5373 -34.2777 -34.1869 -32.0600 -31.6176 -31.1243 -30.7169 -18.0742 -17.5862 -17.5173 -16.8989 -16.5462 -15.8318 -15.1655 -14.9511 -13.8657 -13.5076 -13.0547 -12.8234 -12.5028 -12.4290 -12.0091 -11.8049 -11.4833 -11.3172 -11.2584 -10.8856 -10.5603 2.3741 2.8986 4.0481 4.6925 5.4915 6.1308 7.3000 7.7871 7.9705 8.3522 9.3127 9.9017 10.6570 13.2783 14.3205 15.2448 21.4328 22.0123 22.6056 23.3318 24.2602 24.7666 24.9481 25.4361 26.0988 26.6214 27.3111 28.0246 29.4612 29.8600 30.1300 30.2994 30.6238 31.0037 31.4902 31.8547 32.8096 32.9491 33.4297 33.9795 34.2815 34.5478 35.0627 35.2666 35.7729 36.2415 37.0080 37.2508 37.5490 37.9427 39.9406 40.0024 40.9859 45.2965 45.5568 45.6739 46.6473 46.8521 47.1392 47.4469 47.6083 47.7118 47.9792 48.1106 48.3530 48.6689 48.8219 49.0834 49.4725 51.5992 52.0573 52.5445 53.7866 54.8711 57.6132 58.2863 63.7016 64.8340 67.0146 67.2261 67.8492 69.5591 70.0052 71.9579 72.2603 73.6472 73.9245 77.9050 81.3318 88.6358 88.9704 89.4922 269.9952 687.1752 688.3954 692.8691 697.0159 890.8162 891.9397 900.1236 -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 0.727686 -0.373113 -0.387609 -0.375736 -0.809906 0.503526 0.510496 0.446922 -0.858398 0.467535 -0.815439 0.445860 0.434738 0.457530 -0.829697 0.455604 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 4.2723 9.3731 9.3876 9.3757 8.8099 0.4965 0.4895 0.5531 8.8584 0.5325 8.8154 0.5541 0.5653 0.5425 8.8297 0.5444 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 0.7277 -0.3731 -0.3876 -0.3757 -0.8099 0.5035 0.5105 0.4469 -0.8584 0.4675 -0.8154 0.4459 0.4347 0.4575 -0.8297 0.4556 3.6286 1.0365 1.0200 1.0366 1.8282 0.7675 0.7632 0.7899 1.7021 0.8052 1.7397 0.7824 0.7928 0.7783 1.7292 0.7888 3.6286 1.0365 1.0200 1.0366 1.8282 0.7675 0.7632 0.7899 1.7021 0.8052 1.7397 0.7824 0.7928 0.7783 1.7292 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9856 0.9635 0.9626 0.6485 0.5951 0.5341 0.1688 0.2236 0.7723 0.6452 0.7909 0.1593 0.7825 0.7646 0.7540 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005468974 -629.061586719552 -2.99420 3.79055 0.79636 9.74986 -8.55159 1.19828 -3.26018 2.81330 -0.44688 1.50657 3.82940